# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1893118'
loop_
_audit_author_name
_audit_author_address
'Jing Du'
;NENU
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 Si W12, 4(C15 H11 Mn N3 O3)'
_chemical_formula_sum            'C60 H44 Mn4 N12 O52 Si W12'
_chemical_formula_weight         4219.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8686(19)
_cell_length_b                   23.1581(19)
_cell_length_c                   17.7369(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.907(3)
_cell_angle_gamma                90
_cell_volume                     10091.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.109
_shelx_estimated_absorpt_T_min   0.086
_exptl_absorpt_coefficient_mu    14.199
_exptl_absorpt_correction_T_max  0.109
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7624
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55228
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_temperature      299.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6332
_reflns_number_total             8882
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.437
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.000024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     1719
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+873.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1432
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21A-C22A
 1.4 with sigma of 0.02
 C22A-C23A
 1.4 with sigma of 0.02
 C23A-C24A
 1.4 with sigma of 0.02
 C24A-C25A
 1.4 with sigma of 0.02
 C25A-N5A
 1.4 with sigma of 0.02
 N5A-C21A
 1.4 with sigma of 0.02
 C21A-C20A
 1.45 with sigma of 0.02
 C20A-C19A
 1.4 with sigma of 0.02
 C19A-C18A
 1.4 with sigma of 0.02
 C18A-C17A
 1.4 with sigma of 0.02
 C17A-C16A
 1.4 with sigma of 0.02
 C16A-N4A
 1.4 with sigma of 0.02
 N4A-C20A
 1.4 with sigma of 0.02
 C17B-C18B
 1.4 with sigma of 0.02
 C18B-C19B
 1.4 with sigma of 0.02
 C19B-C20B
 1.4 with sigma of 0.02
 C20B-N4B
 1.4 with sigma of 0.02
 N4B-C16B
 1.4 with sigma of 0.02
 C16B-C17B
 1.4 with sigma of 0.02
 C20B-C21B
 1.45 with sigma of 0.02
 C21B-C22B
 1.4 with sigma of 0.02
 C22B-C23B
 1.4 with sigma of 0.02
 C21B-N5B
 1.4 with sigma of 0.02
 N5B-C25B
 1.4 with sigma of 0.02
 C23B-C24B
 1.4 with sigma of 0.02
 C24B-C25B
 1.4 with sigma of 0.02
 N6-C29A
 1.15 with sigma of 0.02
 C29A-C30A
 1.46 with sigma of 0.02
 N6B-C29B
 1.15 with sigma of 0.02
 C29B-C30B
 1.46 with sigma of 0.02
3. Rigid bond restraints
 O6, Si1, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C6 \\sim C1 \\sim C12 \\sim C4 \\sim C5 \\sim C3 \\sim C2 \\sim C10 \\sim C7
\\sim C8 \\sim C11 \\sim C14 \\sim C13 \\sim C15 \\sim C9 \\sim C28 \\sim C26
\\sim C20A \\sim C21A \\sim C27 \\sim C18A \\sim C19A \\sim C16A \\sim C17A
\\sim C23A \\sim C22A \\sim C25A \\sim C24A \\sim C21B \\sim C20B \\sim C22B
\\sim C23B \\sim C16B \\sim C18B \\sim C25B \\sim C19B \\sim C17B \\sim C24B
\\sim C29A \\sim C30A \\sim C30B \\sim C29B: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N2 \\sim N1 \\sim N3 \\sim N4A \\sim N5A \\sim N5B \\sim N4B \\sim N6 \\sim
N6B: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Si1 \\sim O5 \\sim O10 \\sim O14 \\sim O3 \\sim O2 \\sim O4 \\sim O8 \\sim O12
\\sim O7 \\sim O19 \\sim O1 \\sim O15 \\sim O16 \\sim O20 \\sim O17 \\sim O13
\\sim O6 \\sim O11 \\sim O18 \\sim O9 \\sim O22 \\sim O21 \\sim O23 \\sim O26
\\sim O24 \\sim O25: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: N4A(0.5) N5A(0.5) C20A(0.5) C21A(0.5) C18A(0.5) H18A(0.5)
 C19A(0.5) H19A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C23A(0.5)
 H23A(0.5) C22A(0.5) H22A(0.5) C25A(0.5) H25A(0.5) C24A(0.5) H24A(0.5) N5B(0.5)
 C21B(0.5) C20B(0.5) C22B(0.5) H22B(0.5) C23B(0.5) H23B(0.5) C16B(0.5)
 H16B(0.5) C18B(0.5) H18B(0.5) C25B(0.5) H25B(0.5) C19B(0.5) H19B(0.5)
 C17B(0.5) H17B(0.5) N4B(0.5) C24B(0.5) H24B(0.5) C29A(0.5) N6(0.5) C30A(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
 C29B(0.5) N6B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C2(H2), C10(H10), C7(H7), C8(H8), C9(H9), C18A(H18A),
 C19A(H19A), C16A(H16A), C17A(H17A), C23A(H23A), C22A(H22A), C25A(H25A),
 C24A(H24A), C22B(H22B), C23B(H23B), C16B(H16B), C18B(H18B), C25B(H25B),
 C19B(H19B), C17B(H17B), C24B(H24B)
6.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
W1 W -0.00402(3) 0.33081(3) 0.10954(4) 0.0396(2) Uani 1 1 d . . . . .
W4 W 0.10897(3) 0.21738(4) 0.40285(4) 0.0430(2) Uani 1 1 d . . . . .
W2 W 0.10117(3) 0.32915(3) 0.25277(4) 0.0394(2) Uani 1 1 d . . . . .
W3 W 0.09171(3) 0.22715(3) 0.11631(4) 0.0383(2) Uani 1 1 d . . . . .
W5 W 0.10251(3) 0.11546(4) 0.26597(5) 0.0448(2) Uani 1 1 d . . . . .
W6 W 0.01366(3) 0.11398(3) 0.39112(5) 0.0435(2) Uani 1 1 d . . . . .
Si1 Si 0.000000 0.2224(2) 0.250000 0.0058(8) Uani 1 2 d S TU P . .
O5 O -0.0553(5) 0.2711(5) 0.0765(7) 0.0378(19) Uani 1 1 d . U . . .
O10 O 0.0349(5) 0.1740(5) 0.0871(7) 0.0377(18) Uani 1 1 d . U . . .
O14 O 0.1225(5) 0.2701(5) 0.3254(7) 0.0380(18) Uani 1 1 d . U . . .
O3 O -0.0498(5) 0.3507(5) 0.1818(6) 0.036(2) Uani 1 1 d . U . . .
O2 O 0.0560(5) 0.3684(5) 0.1708(7) 0.0399(19) Uani 1 1 d . U . . .
O4 O 0.0487(5) 0.2875(5) 0.0629(7) 0.0414(19) Uani 1 1 d . U . . .
O8 O 0.1315(5) 0.2860(5) 0.1778(7) 0.041(2) Uani 1 1 d . U . . .
O12 O 0.1164(5) 0.1738(5) 0.1964(7) 0.0383(17) Uani 1 1 d . U . . .
O7 O 0.1503(6) 0.3785(6) 0.2752(8) 0.054(3) Uani 1 1 d . U . . .
O19 O 0.0664(5) 0.0764(5) 0.3401(7) 0.044(2) Uani 1 1 d . U . . .
O1 O -0.0212(6) 0.3815(6) 0.0408(7) 0.053(3) Uani 1 1 d . U . . .
O15 O 0.1613(6) 0.2322(7) 0.4735(8) 0.058(3) Uani 1 1 d . U . . .
O16 O 0.1423(5) 0.1568(5) 0.3494(7) 0.043(2) Uani 1 1 d . U . . .
O20 O 0.1495(6) 0.0637(6) 0.2538(9) 0.059(3) Uani 1 1 d . U . . .
O17 O 0.0727(5) 0.1570(6) 0.4484(7) 0.045(2) Uani 1 1 d . U . . .
O13 O 0.0411(4) 0.1820(5) 0.3077(6) 0.0313(16) Uani 1 1 d . U . . .
O6 O 0.0345(4) 0.2632(4) 0.2006(6) 0.0279(15) Uani 1 1 d . U . . .
O11 O 0.0416(5) 0.0946(5) 0.1912(7) 0.0385(19) Uani 1 1 d . U . . .
O18 O 0.0048(5) 0.0627(6) 0.4556(8) 0.053(3) Uani 1 1 d . U . . .
O9 O 0.1350(6) 0.2129(7) 0.0536(8) 0.060(3) Uani 1 1 d . U . . .
Mn1 Mn 0.28749(15) 0.02224(15) 0.13754(18) 0.0562(9) Uani 1 1 d . . . . .
N2 N 0.2938(7) -0.0447(7) 0.0611(10) 0.052(3) Uani 1 1 d . U . . .
N1 N 0.2128(7) 0.0268(7) 0.0688(10) 0.051(3) Uani 1 1 d . U . . .
N3 N 0.3137(7) 0.0690(8) 0.0571(11) 0.056(3) Uani 1 1 d . U . . .
O22 O 0.2431(8) -0.0499(8) 0.2529(11) 0.092(5) Uani 1 1 d . U . . .
C6 C 0.2495(10) -0.0512(11) 0.0079(14) 0.066(3) Uani 1 1 d . U . . .
C1 C 0.1750(10) 0.0677(11) 0.0783(14) 0.066(3) Uani 1 1 d . U . . .
H1 H 0.182053 0.095959 0.115726 0.079 Uiso 1 1 calc R . . . .
C12 C 0.2605(10) -0.0239(11) 0.2056(14) 0.068(3) Uani 1 1 d . U . . .
C4 C 0.1546(9) -0.0146(11) -0.0338(14) 0.065(3) Uani 1 1 d . U . . .
H4 H 0.148632 -0.042999 -0.071268 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2029(10) -0.0121(11) 0.0138(14) 0.066(3) Uani 1 1 d . U . . .
C3 C 0.1147(10) 0.0247(11) -0.0264(14) 0.068(3) Uani 1 1 d . U . . .
H3 H 0.081465 0.023490 -0.058564 0.081 Uiso 1 1 calc R . . . .
C2 C 0.1248(10) 0.0653(11) 0.0288(14) 0.069(3) Uani 1 1 d . U . . .
H2 H 0.097954 0.092340 0.034243 0.083 Uiso 1 1 calc R . . . .
O21 O 0.2730(9) 0.1233(9) 0.2337(12) 0.106(6) Uani 1 1 d . U . . .
C10 C 0.3375(10) -0.0787(10) 0.0599(14) 0.069(3) Uani 1 1 d . U . . .
H10 H 0.368010 -0.073603 0.096809 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2489(10) -0.0931(10) -0.0479(14) 0.068(3) Uani 1 1 d . U . . .
H7 H 0.218262 -0.098341 -0.084614 0.081 Uiso 1 1 calc R . . . .
C8 C 0.3383(10) -0.1197(11) 0.0071(14) 0.070(3) Uani 1 1 d . U . . .
H8 H 0.368742 -0.143075 0.008113 0.085 Uiso 1 1 calc R . . . .
C11 C 0.2789(11) 0.0842(11) 0.1948(15) 0.071(3) Uani 1 1 d . U . . .
O23 O 0.3963(10) 0.0088(11) 0.2290(16) 0.154(12) Uani 1 1 d . U . . .
C14 C 0.3298(11) 0.0939(11) 0.0102(16) 0.076(4) Uani 1 1 d . U . . .
C13 C 0.3538(11) 0.0140(11) 0.1926(15) 0.073(3) Uani 1 1 d . U . . .
C15 C 0.3457(13) 0.1216(13) -0.0562(17) 0.100(8) Uani 1 1 d . U . . .
H15A H 0.329126 0.101859 -0.101496 0.150 Uiso 1 1 calc GR . . . .
H15B H 0.384616 0.120138 -0.052919 0.150 Uiso 1 1 calc GR . . . .
H15C H 0.334011 0.161149 -0.058322 0.150 Uiso 1 1 calc GR . . . .
C9 C 0.2945(10) -0.1271(11) -0.0481(15) 0.071(3) Uani 1 1 d . U . . .
H9 H 0.295222 -0.154863 -0.085764 0.085 Uiso 1 1 calc R . . . .
Mn2 Mn 0.1359(2) 0.19139(18) -0.1797(2) 0.0806(13) Uani 1 1 d . . . . .
N4A N 0.1052(19) 0.1202(17) -0.250(2) 0.060(5) Uani 0.5 1 d D U . A 1
N5A N 0.1799(16) 0.200(2) -0.257(2) 0.060(5) Uani 0.5 1 d D U . A 1
O26 O 0.2119(9) 0.1160(12) -0.0834(12) 0.133(10) Uani 1 1 d . U . . .
C28 C 0.1816(11) 0.1446(12) -0.1211(15) 0.075(3) Uani 1 1 d . U . . .
O24 O 0.0515(8) 0.1699(9) -0.0855(11) 0.095(5) Uani 1 1 d . U . . .
C26 C 0.0852(12) 0.1809(12) -0.1208(15) 0.076(3) Uani 1 1 d . U . . .
C20A C 0.1279(18) 0.122(2) -0.317(2) 0.075(3) Uani 0.5 1 d D U . A 1
C21A C 0.1708(18) 0.1634(19) -0.320(2) 0.075(3) Uani 0.5 1 d D U . A 1
C27 C 0.1593(12) 0.2509(13) -0.1223(16) 0.081(4) Uani 1 1 d . U . . .
C18A C 0.065(2) 0.045(2) -0.367(3) 0.075(3) Uani 0.5 1 d D U . A 1
H18A H 0.052980 0.018987 -0.405051 0.090 Uiso 0.5 1 calc R . . A 1
C19A C 0.1047(19) 0.0866(19) -0.377(3) 0.075(3) Uani 0.5 1 d D U . A 1
H19A H 0.115729 0.090464 -0.424072 0.090 Uiso 0.5 1 calc R . . A 1
O25 O 0.1874(12) 0.2856(12) -0.0801(15) 0.143(8) Uani 1 1 d . U . . .
C16A C 0.0646(19) 0.0819(19) -0.238(3) 0.075(3) Uani 0.5 1 d D U . A 1
H16A H 0.051056 0.080950 -0.192444 0.090 Uiso 0.5 1 calc R . . A 1
C17A C 0.045(2) 0.045(2) -0.298(2) 0.075(3) Uani 0.5 1 d D U . A 1
H17A H 0.017427 0.019130 -0.291585 0.090 Uiso 0.5 1 calc R . . A 1
C23A C 0.243(2) 0.202(2) -0.371(3) 0.075(3) Uani 0.5 1 d D U . A 1
H23A H 0.267156 0.200865 -0.406193 0.090 Uiso 0.5 1 calc R . . A 1
C22A C 0.1979(18) 0.166(2) -0.383(2) 0.075(3) Uani 0.5 1 d D U . A 1
H22A H 0.187034 0.145384 -0.427830 0.090 Uiso 0.5 1 calc R . . A 1
C25A C 0.2250(17) 0.236(2) -0.248(3) 0.076(3) Uani 0.5 1 d D U . A 1
H25A H 0.235356 0.256970 -0.203021 0.091 Uiso 0.5 1 calc R . . A 1
C24A C 0.254(2) 0.241(2) -0.309(2) 0.075(4) Uani 0.5 1 d D U . A 1
H24A H 0.280959 0.269135 -0.308756 0.089 Uiso 0.5 1 calc R . . A 1
N5B N 0.1007(16) 0.2489(16) -0.255(2) 0.060(5) Uani 0.5 1 d D U . A 2
C21B C 0.074(2) 0.2263(16) -0.323(2) 0.076(3) Uani 0.5 1 d D U . A 2
C20B C 0.080(2) 0.1639(16) -0.323(2) 0.076(3) Uani 0.5 1 d D U . A 2
C22B C 0.052(2) 0.2603(17) -0.386(2) 0.077(3) Uani 0.5 1 d D U . A 2
H22B H 0.040998 0.244779 -0.434136 0.092 Uiso 0.5 1 calc R . . A 2
C23B C 0.049(2) 0.3199(18) -0.371(3) 0.078(3) Uani 0.5 1 d D U . A 2
H23B H 0.032334 0.343089 -0.410086 0.093 Uiso 0.5 1 calc R . . A 2
C16B C 0.113(2) 0.0778(16) -0.252(3) 0.076(3) Uani 0.5 1 d D U . A 2
H16B H 0.131176 0.060367 -0.207840 0.091 Uiso 0.5 1 calc R . . A 2
C18B C 0.062(2) 0.0695(18) -0.382(3) 0.076(3) Uani 0.5 1 d D U . A 2
H18B H 0.045575 0.046559 -0.421845 0.091 Uiso 0.5 1 calc R . . A 2
C25B C 0.092(2) 0.3079(16) -0.246(3) 0.078(3) Uani 0.5 1 d D U . A 2
H25B H 0.103408 0.322916 -0.197266 0.093 Uiso 0.5 1 calc R . . A 2
C19B C 0.060(2) 0.1297(17) -0.386(2) 0.076(3) Uani 0.5 1 d D U . A 2
H19B H 0.045209 0.147355 -0.431252 0.091 Uiso 0.5 1 calc R . . A 2
C17B C 0.089(2) 0.046(2) -0.314(2) 0.075(3) Uani 0.5 1 d D U . A 2
H17B H 0.091075 0.005683 -0.310894 0.091 Uiso 0.5 1 calc R . . A 2
N4B N 0.109(2) 0.1371(16) -0.259(2) 0.060(5) Uani 0.5 1 d D U . A 2
C24B C 0.069(2) 0.347(2) -0.301(2) 0.080(4) Uani 0.5 1 d D U . A 2
H24B H 0.066519 0.386886 -0.293391 0.096 Uiso 0.5 1 calc R . . A 2
C29A C 0.058(2) 0.261(2) -0.311(2) 0.077(3) Uani 0.5 1 d D U . A 1
N6 N 0.0765(16) 0.2370(18) -0.256(2) 0.060(5) Uani 0.5 1 d D U . A 1
C30A C 0.025(2) 0.286(3) -0.378(3) 0.080(5) Uani 0.5 1 d D U . A 1
H30A H 0.002062 0.256934 -0.405134 0.120 Uiso 0.5 1 calc GR . . A 1
H30B H 0.048315 0.301837 -0.411523 0.120 Uiso 0.5 1 calc GR . . A 1
H30C H 0.002708 0.316317 -0.362570 0.120 Uiso 0.5 1 calc GR . . A 1
C30B C 0.247(3) 0.220(3) -0.364(3) 0.076(5) Uani 0.5 1 d D U . A 2
H30D H 0.230170 0.196870 -0.406504 0.114 Uiso 0.5 1 calc GR . . A 2
H30E H 0.284996 0.210062 -0.352797 0.114 Uiso 0.5 1 calc GR . . A 2
H30F H 0.243376 0.259972 -0.377380 0.114 Uiso 0.5 1 calc GR . . A 2
C29B C 0.221(2) 0.208(2) -0.298(3) 0.075(3) Uani 0.5 1 d D U . A 2
N6B N 0.1964(16) 0.197(2) -0.250(2) 0.060(5) Uani 0.5 1 d D U . 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
W1 O5 1.911(12) . ?
W1 O3 1.898(12) . ?
W1 O2 1.914(12) . ?
W1 O4 1.935(12) . ?
W1 O1 1.698(12) . ?
W1 O6 2.345(10) . ?
W4 O5 1.901(12) 2 ?
W4 O14 1.906(11) . ?
W4 O15 1.697(13) . ?
W4 O16 1.949(13) . ?
W4 O17 1.910(12) . ?
W4 O13 2.343(11) . ?
W2 O14 1.897(11) . ?
W2 O3 1.921(12) 2 ?
W2 O2 1.924(12) . ?
W2 O8 1.909(12) . ?
W2 O7 1.675(13) . ?
W2 O6 2.337(10) . ?
W3 O10 1.886(12) . ?
W3 O4 1.919(12) . ?
W3 O8 1.922(13) . ?
W3 O12 1.910(12) . ?
W3 O6 2.370(11) . ?
W3 O9 1.695(14) . ?
W5 O12 1.898(12) . ?
W5 O19 1.929(12) . ?
W5 O16 1.906(13) . ?
W5 O20 1.710(14) . ?
W5 O13 2.368(11) . ?
W5 O11 1.914(12) . ?
W6 O10 1.918(12) 2 ?
W6 O19 1.913(13) . ?
W6 O17 1.929(13) . ?
W6 O13 2.333(10) . ?
W6 O11 1.897(12) 2 ?
W6 O18 1.686(13) . ?
Si1 O13 1.625(10) . ?
Si1 O13 1.625(10) 2 ?
Si1 O6 1.622(10) 2 ?
Si1 O6 1.622(10) . ?
Mn1 N2 2.080(18) . ?
Mn1 N1 2.061(17) . ?
Mn1 N3 1.980(19) . ?
Mn1 C12 1.82(3) . ?
Mn1 C11 1.79(3) . ?
Mn1 C13 1.79(3) . ?
N2 C6 1.34(3) . ?
N2 C10 1.35(3) . ?
N1 C1 1.36(3) . ?
N1 C5 1.32(3) . ?
N3 C14 1.14(3) . ?
O22 C12 1.17(3) . ?
C6 C5 1.49(3) . ?
C6 C7 1.39(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.41(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.36(3) . ?
C4 C3 1.37(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.35(3) . ?
C2 H2 0.9300 . ?
O21 C11 1.16(3) . ?
C10 H10 0.9300 . ?
C10 C8 1.33(3) . ?
C7 H7 0.9300 . ?
C7 C9 1.38(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.36(3) . ?
O23 C13 1.16(3) . ?
C14 C15 1.45(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9 0.9300 . ?
Mn2 N4A 2.14(4) . ?
Mn2 N5A 1.89(4) . ?
Mn2 C28 1.78(3) . ?
Mn2 C26 1.77(3) . ?
Mn2 C27 1.76(3) . ?
Mn2 N5B 1.99(4) . ?
Mn2 N4B 1.92(5) . ?
Mn2 N6 2.13(3) . ?
Mn2 N6B 2.10(4) . ?
N4A C20A 1.39(2) . ?
N4A C16A 1.38(2) . ?
N5A C21A 1.39(2) . ?
N5A C25A 1.39(2) . ?
O26 C28 1.14(3) . ?
O24 C26 1.15(3) . ?
C20A C21A 1.44(2) . ?
C20A C19A 1.39(2) . ?
C21A C22A 1.39(2) . ?
C27 O25 1.24(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.40(2) . ?
C18A C17A 1.39(2) . ?
C19A H19A 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.39(2) . ?
C17A H17A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.39(2) . ?
C23A C24A 1.42(2) . ?
C22A H22A 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.40(2) . ?
C24A H24A 0.9300 . ?
N5B C21B 1.39(2) . ?
N5B C25B 1.40(2) . ?
C21B C20B 1.45(2) . ?
C21B C22B 1.40(2) . ?
C20B C19B 1.40(2) . ?
C20B N4B 1.39(2) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.41(2) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.40(2) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.39(2) . ?
C16B N4B 1.38(2) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.39(2) . ?
C18B C17B 1.39(2) . ?
C25B H25B 0.9300 . ?
C25B C24B 1.40(2) . ?
C19B H19B 0.9300 . ?
C17B H17B 0.9300 . ?
C24B H24B 0.9300 . ?
C29A N6 1.15(2) . ?
C29A C30A 1.47(2) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C30B C29B 1.46(2) . ?
C29B N6B 1.15(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 W1 O2 158.2(5) . . ?
O5 W1 O4 87.6(5) . . ?
O5 W1 O6 84.8(4) . . ?
O3 W1 O5 86.6(5) . . ?
O3 W1 O2 90.2(5) . . ?
O3 W1 O4 158.7(5) . . ?
O3 W1 O6 85.5(4) . . ?
O2 W1 O4 87.6(5) . . ?
O2 W1 O6 73.4(4) . . ?
O4 W1 O6 73.6(4) . . ?
O1 W1 O5 101.4(6) . . ?
O1 W1 O3 101.9(6) . . ?
O1 W1 O2 100.4(6) . . ?
O1 W1 O4 99.4(6) . . ?
O1 W1 O6 170.5(6) . . ?
O5 W4 O14 85.8(5) 2 . ?
O5 W4 O16 158.3(5) 2 . ?
O5 W4 O17 90.3(5) 2 . ?
O5 W4 O13 85.3(4) 2 . ?
O14 W4 O16 88.6(5) . . ?
O14 W4 O17 157.1(5) . . ?
O14 W4 O13 83.9(4) . . ?
O15 W4 O5 101.9(6) . 2 ?
O15 W4 O14 101.6(6) . . ?
O15 W4 O16 99.8(6) . . ?
O15 W4 O17 101.2(6) . . ?
O15 W4 O13 171.1(6) . . ?
O16 W4 O13 73.2(4) . . ?
O17 W4 O16 86.8(5) . . ?
O17 W4 O13 73.4(5) . . ?
O14 W2 O3 85.3(5) . 2 ?
O14 W2 O2 157.5(5) . . ?
O14 W2 O8 89.8(5) . . ?
O14 W2 O6 84.5(4) . . ?
O3 W2 O2 88.2(5) 2 . ?
O3 W2 O6 84.9(4) 2 . ?
O2 W2 O6 73.4(4) . . ?
O8 W2 O3 158.2(5) . 2 ?
O8 W2 O2 88.2(5) . . ?
O8 W2 O6 73.4(4) . . ?
O7 W2 O14 102.3(6) . . ?
O7 W2 O3 102.0(6) . 2 ?
O7 W2 O2 100.1(6) . . ?
O7 W2 O8 99.8(6) . . ?
O7 W2 O6 170.5(5) . . ?
O10 W3 O4 90.2(5) . . ?
O10 W3 O8 156.5(5) . . ?
O10 W3 O12 85.6(5) . . ?
O10 W3 O6 84.6(4) . . ?
O4 W3 O8 87.9(5) . . ?
O4 W3 O6 73.2(4) . . ?
O8 W3 O6 72.5(4) . . ?
O12 W3 O4 158.2(5) . . ?
O12 W3 O8 87.6(5) . . ?
O12 W3 O6 85.1(4) . . ?
O9 W3 O10 102.6(6) . . ?
O9 W3 O4 100.3(6) . . ?
O9 W3 O8 100.8(6) . . ?
O9 W3 O12 101.5(6) . . ?
O9 W3 O6 170.6(6) . . ?
O12 W5 O19 158.1(5) . . ?
O12 W5 O16 91.3(5) . . ?
O12 W5 O13 86.0(4) . . ?
O12 W5 O11 86.1(5) . . ?
O19 W5 O13 72.6(5) . . ?
O16 W5 O19 87.0(5) . . ?
O16 W5 O13 73.3(5) . . ?
O16 W5 O11 157.6(5) . . ?
O20 W5 O12 102.8(6) . . ?
O20 W5 O19 99.0(6) . . ?
O20 W5 O16 99.6(6) . . ?
O20 W5 O13 169.0(5) . . ?
O20 W5 O11 102.6(6) . . ?
O11 W5 O19 87.2(5) . . ?
O11 W5 O13 84.3(4) . . ?
O10 W6 O17 88.3(5) 2 . ?
O10 W6 O13 83.9(4) 2 . ?
O19 W6 O10 157.3(5) . 2 ?
O19 W6 O17 87.9(6) . . ?
O19 W6 O13 73.6(4) . . ?
O17 W6 O13 73.3(4) . . ?
O11 W6 O10 85.6(5) 2 2 ?
O11 W6 O19 89.8(5) 2 . ?
O11 W6 O17 158.3(5) 2 . ?
O11 W6 O13 85.4(4) 2 . ?
O18 W6 O10 102.8(6) . 2 ?
O18 W6 O19 99.9(6) . . ?
O18 W6 O17 100.1(6) . . ?
O18 W6 O13 170.6(5) . . ?
O18 W6 O11 101.5(6) . 2 ?
O13 Si1 O13 109.8(8) . 2 ?
O6 Si1 O13 109.2(6) . 2 ?
O6 Si1 O13 110.1(5) 2 2 ?
O6 Si1 O13 110.0(5) . . ?
O6 Si1 O13 109.2(6) 2 . ?
O6 Si1 O6 108.6(8) . 2 ?
W4 O5 W1 150.4(7) 2 . ?
W3 O10 W6 152.4(7) . 2 ?
W2 O14 W4 152.8(7) . . ?
W1 O3 W2 150.4(7) . 2 ?
W1 O2 W2 121.8(6) . . ?
W3 O4 W1 121.9(6) . . ?
W2 O8 W3 122.9(6) . . ?
W5 O12 W3 151.0(7) . . ?
W6 O19 W5 122.3(6) . . ?
W5 O16 W4 122.0(6) . . ?
W4 O17 W6 121.7(6) . . ?
W4 O13 W5 91.4(4) . . ?
W6 O13 W4 91.6(4) . . ?
W6 O13 W5 91.4(4) . . ?
Si1 O13 W4 124.4(6) . . ?
Si1 O13 W5 123.4(6) . . ?
Si1 O13 W6 124.8(6) . . ?
W1 O6 W3 91.2(3) . . ?
W2 O6 W1 91.5(3) . . ?
W2 O6 W3 91.2(3) . . ?
Si1 O6 W1 124.6(6) . . ?
Si1 O6 W2 124.7(6) . . ?
Si1 O6 W3 123.7(6) . . ?
W6 O11 W5 151.0(7) 2 . ?
N1 Mn1 N2 78.7(7) . . ?
N3 Mn1 N2 82.6(7) . . ?
N3 Mn1 N1 85.1(7) . . ?
C12 Mn1 N2 93.9(9) . . ?
C12 Mn1 N1 91.7(9) . . ?
C12 Mn1 N3 175.7(9) . . ?
C11 Mn1 N2 174.0(10) . . ?
C11 Mn1 N1 96.8(10) . . ?
C11 Mn1 N3 93.0(10) . . ?
C11 Mn1 C12 90.3(12) . . ?
C11 Mn1 C13 87.5(12) . . ?
C13 Mn1 N2 96.9(10) . . ?
C13 Mn1 N1 175.6(10) . . ?
C13 Mn1 N3 94.2(10) . . ?
C13 Mn1 C12 88.8(12) . . ?
C6 N2 Mn1 113.9(15) . . ?
C6 N2 C10 120(2) . . ?
C10 N2 Mn1 126.2(15) . . ?
C1 N1 Mn1 122.5(15) . . ?
C5 N1 Mn1 116.7(15) . . ?
C5 N1 C1 120.8(19) . . ?
C14 N3 Mn1 177(2) . . ?
N2 C6 C5 116(2) . . ?
N2 C6 C7 120(2) . . ?
C7 C6 C5 124(2) . . ?
N1 C1 H1 121.4 . . ?
N1 C1 C2 117(2) . . ?
C2 C1 H1 121.4 . . ?
O22 C12 Mn1 175(2) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 120(2) . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C6 114(2) . . ?
N1 C5 C4 122(2) . . ?
C4 C5 C6 124(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 119(2) . . ?
C2 C3 H3 120.7 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121(2) . . ?
C3 C2 H2 119.3 . . ?
N2 C10 H10 119.1 . . ?
C8 C10 N2 122(2) . . ?
C8 C10 H10 119.1 . . ?
C6 C7 H7 120.6 . . ?
C9 C7 C6 119(2) . . ?
C9 C7 H7 120.6 . . ?
C10 C8 H8 120.0 . . ?
C10 C8 C9 120(2) . . ?
C9 C8 H8 120.0 . . ?
O21 C11 Mn1 178(3) . . ?
N3 C14 C15 173(3) . . ?
O23 C13 Mn1 179(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C9 H9 120.2 . . ?
C8 C9 C7 120(2) . . ?
C8 C9 H9 120.2 . . ?
N5A Mn2 N4A 81.5(14) . . ?
N5A Mn2 N6 84.6(17) . . ?
C28 Mn2 N4A 90.6(15) . . ?
C28 Mn2 N5A 95.7(16) . . ?
C28 Mn2 N5B 166.5(15) . . ?
C28 Mn2 N4B 98.5(14) . . ?
C28 Mn2 N6 172.4(15) . . ?
C28 Mn2 N6B 86.1(15) . . ?
C26 Mn2 N4A 91.0(14) . . ?
C26 Mn2 N5A 169.8(14) . . ?
C26 Mn2 C28 91.2(12) . . ?
C26 Mn2 N5B 101.9(15) . . ?
C26 Mn2 N4B 97.8(17) . . ?
C26 Mn2 N6 87.6(14) . . ?
C26 Mn2 N6B 175.7(17) . . ?
C27 Mn2 N4A 178.4(17) . . ?
C27 Mn2 N5A 99.1(15) . . ?
C27 Mn2 C28 90.9(13) . . ?
C27 Mn2 C26 88.2(13) . . ?
C27 Mn2 N5B 86.2(13) . . ?
C27 Mn2 N4B 168.7(13) . . ?
C27 Mn2 N6 96.6(15) . . ?
C27 Mn2 N6B 95.1(17) . . ?
N5B Mn2 N6B 81.1(17) . . ?
N4B Mn2 N5B 83.2(13) . . ?
N4B Mn2 N6B 79.4(18) . . ?
N6 Mn2 N4A 82.0(17) . . ?
C20A N4A Mn2 109(3) . . ?
C16A N4A Mn2 127(3) . . ?
C16A N4A C20A 123(4) . . ?
C21A N5A Mn2 118(3) . . ?
C25A N5A Mn2 122(3) . . ?
C25A N5A C21A 119(4) . . ?
O26 C28 Mn2 178(3) . . ?
O24 C26 Mn2 175(3) . . ?
N4A C20A C21A 117(3) . . ?
N4A C20A C19A 117(4) . . ?
C19A C20A C21A 126(4) . . ?
N5A C21A C20A 114(3) . . ?
N5A C21A C22A 125(4) . . ?
C22A C21A C20A 120(4) . . ?
O25 C27 Mn2 165(3) . . ?
C19A C18A H18A 121.0 . . ?
C17A C18A H18A 121.0 . . ?
C17A C18A C19A 118(5) . . ?
C20A C19A C18A 122(4) . . ?
C20A C19A H19A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
N4A C16A H16A 121.3 . . ?
N4A C16A C17A 117(5) . . ?
C17A C16A H16A 121.3 . . ?
C18A C17A H17A 119.0 . . ?
C16A C17A C18A 122(5) . . ?
C16A C17A H17A 119.0 . . ?
C22A C23A H23A 118.0 . . ?
C22A C23A C24A 124(5) . . ?
C24A C23A H23A 118.0 . . ?
C21A C22A H22A 123.8 . . ?
C23A C22A C21A 112(4) . . ?
C23A C22A H22A 123.8 . . ?
N5A C25A H25A 121.2 . . ?
N5A C25A C24A 118(5) . . ?
C24A C25A H25A 121.2 . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A C23A 119(5) . . ?
C25A C24A H24A 120.3 . . ?
C21B N5B Mn2 116(3) . . ?
C21B N5B C25B 114(4) . . ?
C25B N5B Mn2 130(3) . . ?
N5B C21B C20B 110(3) . . ?
N5B C21B C22B 124(4) . . ?
C22B C21B C20B 126(3) . . ?
C19B C20B C21B 123(3) . . ?
N4B C20B C21B 119(3) . . ?
N4B C20B C19B 118(4) . . ?
C21B C22B H22B 122.5 . . ?
C21B C22B C23B 115(4) . . ?
C23B C22B H22B 122.5 . . ?
C22B C23B H23B 116.9 . . ?
C24B C23B C22B 126(5) . . ?
C24B C23B H23B 116.9 . . ?
C17B C16B H16B 121.9 . . ?
N4B C16B H16B 121.9 . . ?
N4B C16B C17B 116(4) . . ?
C19B C18B H18B 121.7 . . ?
C17B C18B H18B 121.7 . . ?
C17B C18B C19B 117(5) . . ?
N5B C25B H25B 116.1 . . ?
N5B C25B C24B 128(5) . . ?
C24B C25B H25B 116.1 . . ?
C20B C19B H19B 119.3 . . ?
C18B C19B C20B 121(4) . . ?
C18B C19B H19B 119.3 . . ?
C16B C17B H17B 117.8 . . ?
C18B C17B C16B 124(5) . . ?
C18B C17B H17B 117.8 . . ?
C20B N4B Mn2 112(3) . . ?
C16B N4B Mn2 125(3) . . ?
C16B N4B C20B 123(4) . . ?
C23B C24B C25B 112(5) . . ?
C23B C24B H24B 124.1 . . ?
C25B C24B H24B 124.1 . . ?
N6 C29A C30A 169(6) . . ?
C29A N6 Mn2 158(4) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
N6B C29B C30B 174(6) . . ?
C29B N6B Mn2 164(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O19 0.93 2.50 3.22(3) 133.7 6 yes
C24A H24A O14 0.93 2.63 3.13(5) 114.8 7 yes
C19B H19B O17 0.93 2.35 3.07(5) 134.5 1_554 yes
C17B H17B O20 0.93 2.34 3.10(5) 137.8 6 yes
C17B H17B O11 0.93 2.63 3.46(5) 149.1 6 yes
C30A H30A O24 0.96 2.41 3.30(6) 154.5 2_554 yes
C30B H30D O15 0.96 2.65 3.32(7) 127.4 1_554 yes
C30B H30E O14 0.96 2.32 3.22(7) 155.0 7 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 W1 O3 W2 30.1(13) . . . 2 ?
O3 W2 O14 W4 27.5(15) 2 . . . ?
O2 W1 O3 W2 -128.3(13) . . . 2 ?
O2 W2 O14 W4 -46(2) . . . . ?
O4 W1 O3 W2 -44(2) . . . 2 ?
O4 W3 O10 W6 -131.0(15) . . . 2 ?
O8 W2 O14 W4 -131.2(16) . . . . ?
O8 W3 O10 W6 -46(2) . . . 2 ?
O12 W3 O10 W6 27.6(14) . . . 2 ?
O7 W2 O14 W4 128.8(16) . . . . ?
O19 W5 O12 W3 -43(2) . . . . ?
O1 W1 O3 W2 131.1(13) . . . 2 ?
O16 W5 O12 W3 -128.4(15) . . . . ?
O20 W5 O12 W3 131.4(15) . . . . ?
O13 W5 O12 W3 -55.2(14) . . . . ?
O13 Si1 O13 W4 179.9(9) 2 . . . ?
O13 Si1 O13 W5 60.7(5) 2 . . . ?
O13 Si1 O13 W6 -58.9(5) 2 . . . ?
O13 Si1 O6 W1 60.2(8) 2 . . . ?
O13 Si1 O6 W1 -179.3(6) . . . . ?
O13 Si1 O6 W2 -178.7(6) 2 . . . ?
O13 Si1 O6 W2 -58.2(8) . . . . ?
O13 Si1 O6 W3 -59.2(8) 2 . . . ?
O13 Si1 O6 W3 61.3(8) . . . . ?
O6 W1 O3 W2 -55.0(13) . . . 2 ?
O6 W2 O14 W4 -57.8(15) . . . . ?
O6 W3 O10 W6 -57.8(14) . . . 2 ?
O6 Si1 O13 W4 -59.4(8) 2 . . . ?
O6 Si1 O13 W4 59.7(8) . . . . ?
O6 Si1 O13 W5 -178.6(6) 2 . . . ?
O6 Si1 O13 W5 -59.5(8) . . . . ?
O6 Si1 O13 W6 -179.1(6) . . . . ?
O6 Si1 O13 W6 61.8(9) 2 . . . ?
O6 Si1 O6 W1 -59.8(5) 2 . . . ?
O6 Si1 O6 W2 61.3(5) 2 . . . ?
O6 Si1 O6 W3 -179.2(8) 2 . . . ?
O11 W5 O12 W3 29.4(14) . . . . ?
O9 W3 O10 W6 128.4(15) . . . 2 ?
Mn1 N2 C6 C5 -2(3) . . . . ?
Mn1 N2 C6 C7 178.1(19) . . . . ?
Mn1 N2 C10 C8 -178.1(19) . . . . ?
Mn1 N1 C1 C2 -178.4(16) . . . . ?
Mn1 N1 C5 C6 -3(3) . . . . ?
Mn1 N1 C5 C4 178(2) . . . . ?
N2 C6 C5 N1 4(3) . . . . ?
N2 C6 C5 C4 -178(2) . . . . ?
N2 C6 C7 C9 -1(4) . . . . ?
N2 C10 C8 C9 1(4) . . . . ?
N1 C1 C2 C3 -1(4) . . . . ?
C6 N2 C10 C8 0(4) . . . . ?
C6 C7 C9 C8 2(4) . . . . ?
C1 N1 C5 C6 176(2) . . . . ?
C1 N1 C5 C4 -2(4) . . . . ?
C4 C3 C2 C1 0(4) . . . . ?
C5 N1 C1 C2 2(3) . . . . ?
C5 C6 C7 C9 180(2) . . . . ?
C5 C4 C3 C2 0(4) . . . . ?
C3 C4 C5 N1 1(4) . . . . ?
C3 C4 C5 C6 -177(2) . . . . ?
C10 N2 C6 C5 180(2) . . . . ?
C10 N2 C6 C7 0(4) . . . . ?
C10 C8 C9 C7 -2(4) . . . . ?
C7 C6 C5 N1 -177(2) . . . . ?
C7 C6 C5 C4 2(4) . . . . ?
Mn2 N4A C20A C21A 9(6) . . . . ?
Mn2 N4A C20A C19A -167(4) . . . . ?
Mn2 N4A C16A C17A 169(4) . . . . ?
Mn2 N5A C21A C20A 0(6) . . . . ?
Mn2 N5A C21A C22A 177(4) . . . . ?
Mn2 N5A C25A C24A -179(4) . . . . ?
Mn2 N5B C21B C20B -1(6) . . . . ?
Mn2 N5B C21B C22B -172(4) . . . . ?
Mn2 N5B C25B C24B 177(4) . . . . ?
N4A Mn2 N5A C21A 4(4) . . . . ?
N4A Mn2 N5A C25A -167(5) . . . . ?
N4A C20A C21A N5A -6(7) . . . . ?
N4A C20A C21A C22A 176(5) . . . . ?
N4A C20A C19A C18A -8(8) . . . . ?
N4A C16A C17A C18A 1(8) . . . . ?
N5A Mn2 C27 O25 -63(10) . . . . ?
N5A C21A C22A C23A 12(8) . . . . ?
N5A C25A C24A C23A -10(8) . . . . ?
C28 Mn2 N5A C21A 94(4) . . . . ?
C28 Mn2 N5A C25A -78(4) . . . . ?
C28 Mn2 C27 O25 33(10) . . . . ?
C26 Mn2 N5A C21A -39(12) . . . . ?
C26 Mn2 N5A C25A 150(8) . . . . ?
C26 Mn2 C27 O25 124(10) . . . . ?
C20A N4A C16A C17A -2(8) . . . . ?
C20A C21A C22A C23A -171(5) . . . . ?
C21A N5A C25A C24A 10(7) . . . . ?
C21A C20A C19A C18A 176(5) . . . . ?
C27 Mn2 N5A C21A -174(4) . . . . ?
C27 Mn2 N5A C25A 14(4) . . . . ?
C19A C20A C21A N5A 169(5) . . . . ?
C19A C20A C21A C22A -8(9) . . . . ?
C19A C18A C17A C16A -3(8) . . . . ?
C16A N4A C20A C21A -179(5) . . . . ?
C16A N4A C20A C19A 6(8) . . . . ?
C17A C18A C19A C20A 7(8) . . . . ?
C22A C23A C24A C25A 12(9) . . . . ?
C25A N5A C21A C20A 171(5) . . . . ?
C25A N5A C21A C22A -11(8) . . . . ?
C24A C23A C22A C21A -12(9) . . . . ?
N5B Mn2 C27 O25 -134(10) . . . . ?
N5B C21B C20B C19B -176(5) . . . . ?
N5B C21B C20B N4B 0(7) . . . . ?
N5B C21B C22B C23B -12(9) . . . . ?
N5B C25B C24B C23B 5(8) . . . . ?
C21B N5B C25B C24B -12(8) . . . . ?
C21B C20B C19B C18B -174(6) . . . . ?
C21B C20B N4B Mn2 0(7) . . . . ?
C21B C20B N4B C16B 176(5) . . . . ?
C21B C22B C23B C24B 5(10) . . . . ?
C20B C21B C22B C23B 177(6) . . . . ?
C22B C21B C20B C19B -5(9) . . . . ?
C22B C21B C20B N4B 172(5) . . . . ?
C22B C23B C24B C25B -1(9) . . . . ?
C25B N5B C21B C20B -173(5) . . . . ?
C25B N5B C21B C22B 15(8) . . . . ?
C19B C20B N4B Mn2 177(4) . . . . ?
C19B C20B N4B C16B -7(8) . . . . ?
C19B C18B C17B C16B 1(9) . . . . ?
C17B C16B N4B Mn2 178(4) . . . . ?
C17B C16B N4B C20B 3(8) . . . . ?
C17B C18B C19B C20B -6(9) . . . . ?
N4B Mn2 C27 O25 -114(12) . . . . ?
N4B C20B C19B C18B 9(8) . . . . ?
N4B C16B C17B C18B 1(9) . . . . ?
N6 Mn2 N5A C21A -79(4) . . . . ?
N6 Mn2 N5A C25A 110(4) . . . . ?
N6 Mn2 C27 O25 -149(10) . . . . ?
C30A C29A N6 Mn2 148(27) . . . . ?
N6B Mn2 C27 O25 -53(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1893120'
loop_
_audit_author_name
_audit_author_address
'Jing Du'
;NENU
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P, 3(C15 H11 Mn N3 O3), 2(C2 H3 N)'
_chemical_formula_sum            'C49 H39 Mn3 Mo12 N11 O49 P'
_chemical_formula_weight         2912.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0340(6)
_cell_length_b                   15.6737(6)
_cell_length_c                   20.2719(9)
_cell_angle_alpha                79.875(2)
_cell_angle_beta                 88.908(2)
_cell_angle_gamma                87.011(2)
_cell_volume                     4071.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.201
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11784
_reflns_number_total             17989
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         17989
_refine_ls_number_restraints     4334
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+27.1647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-C46
 1.14 with sigma of 0.01
 C47-C46
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C27 \\sim C6 \\sim C5 \\sim C7 \\sim C4 \\sim C11 \\sim C20 \\sim C35 \\sim C10
\\sim C17 \\sim C38 \\sim C40 \\sim C44 \\sim C28 \\sim C3 \\sim C36 \\sim C2
\\sim C29 \\sim C39 \\sim C19 \\sim C32 \\sim C16 \\sim C30 \\sim C45 \\sim C37
\\sim C25 \\sim C18 \\sim C1 \\sim C21 \\sim C43 \\sim C33 \\sim C8 \\sim C9
\\sim C31 \\sim C12 \\sim C34 \\sim C14 \\sim C22 \\sim C23 \\sim C24 \\sim C15
\\sim C26 \\sim C13 \\sim C46 \\sim C47 \\sim C49 \\sim C48 \\sim C41 \\sim C42
\\sim N9 \\sim N2 \\sim N8 \\sim N4 \\sim N1 \\sim N5 \\sim N7 \\sim N6 \\sim
N3 \\sim N11 \\sim N10: within 5A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O10 \\sim O15 \\sim O26 \\sim O30 \\sim O3 \\sim O33 \\sim O29 \\sim O9 \\sim
O21 \\sim O34 \\sim O24 \\sim O38 \\sim O8 \\sim O12 \\sim O19 \\sim O32 \\sim
O20 \\sim O40 \\sim O13 \\sim O4 \\sim O5 \\sim O2 \\sim O23 \\sim O27 \\sim
O16 \\sim O37 \\sim O22 \\sim O17 \\sim O28 \\sim O11 \\sim O36 \\sim O39 \\sim
O31 \\sim O7 \\sim O1 \\sim O14 \\sim O35 \\sim O25 \\sim O45 \\sim O46 \\sim
O41 \\sim O18 \\sim O49 \\sim O6 \\sim O42 \\sim O44 \\sim O43 \\sim O47 \\sim
O48: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(N10)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C10(H10), C17(H17), C38(H38), C40(H40), C3(H3), C2(H2),
 C39(H39), C19(H19), C32(H32), C16(H16), C37(H37), C25(H25), C18(H18), C1(H1),
 C33(H33), C8(H8), C9(H9), C31(H31), C34(H34), C22(H22), C23(H23), C24(H24)
4.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.48354(5) 0.18656(4) 0.19817(3) 0.02853(14) Uani 1 1 d . . . . .
Mo10 Mo 0.54246(5) 0.08221(4) 0.37172(3) 0.02876(14) Uani 1 1 d . . . . .
Mo8 Mo 0.65841(5) 0.19476(4) 0.47606(3) 0.02968(14) Uani 1 1 d . . . . .
Mo9 Mo 0.35464(5) 0.26957(4) 0.33990(3) 0.03015(14) Uani 1 1 d . . . . .
Mo3 Mo 0.58899(5) 0.37875(4) 0.13331(3) 0.02964(14) Uani 1 1 d . . . . .
Mo5 Mo 0.71571(5) 0.50228(4) 0.24579(3) 0.03028(14) Uani 1 1 d . . . . .
Mo6 Mo 0.77037(5) 0.40462(4) 0.40751(3) 0.03330(15) Uani 1 1 d . . . . .
Mo2 Mo 0.74527(5) 0.19550(4) 0.17734(3) 0.03176(15) Uani 1 1 d . . . . .
Mo11 Mo 0.80127(5) 0.11370(4) 0.35576(3) 0.03087(14) Uani 1 1 d . . . . .
Mo12 Mo 0.43614(5) 0.46719(4) 0.26406(3) 0.03473(16) Uani 1 1 d . . . . .
Mo7 Mo 0.48902(5) 0.39173(4) 0.42938(3) 0.03343(15) Uani 1 1 d . . . . .
Mo4 Mo 0.88848(5) 0.32775(4) 0.27486(3) 0.03430(15) Uani 1 1 d . . . . .
P1 P 0.62281(12) 0.29377(10) 0.30589(8) 0.0176(3) Uani 1 1 d . . . . .
Mn2 Mn 0.69498(9) 0.14107(7) 0.78931(6) 0.0353(3) Uani 1 1 d . . . . .
Mn3 Mn 0.06333(10) 0.20218(7) -0.00820(6) 0.0408(3) Uani 1 1 d . . . . .
Mn1 Mn 0.91766(9) 0.76524(8) 0.40157(6) 0.0432(3) Uani 1 1 d . . . . .
O10 O 0.6758(4) 0.4463(3) 0.1712(2) 0.0325(9) Uani 1 1 d . U . . .
O15 O 0.7718(4) 0.1270(3) 0.2594(2) 0.0317(9) Uani 1 1 d . U . . .
O26 O 0.4295(4) 0.1697(3) 0.3752(2) 0.0309(9) Uani 1 1 d . U . . .
O30 O 0.5241(3) 0.1068(3) 0.2799(2) 0.0292(9) Uani 1 1 d . U . . .
O3 O 0.7471(4) 0.2943(3) 0.4528(2) 0.0329(9) Uani 1 1 d . U . . .
O33 O 0.6201(4) 0.1487(3) 0.1657(2) 0.0328(9) Uani 1 1 d . U . . .
N9 N -0.0276(5) 0.2951(4) 0.0231(4) 0.0477(12) Uani 1 1 d . U . . .
O29 O 0.4806(4) -0.0092(3) 0.3941(2) 0.0394(12) Uani 1 1 d . U . . .
O9 O 0.8499(4) 0.4407(3) 0.2351(2) 0.0340(9) Uani 1 1 d . U . . .
O21 O 0.5512(4) 0.2778(3) 0.4673(2) 0.0326(9) Uani 1 1 d . U . . .
O34 O 0.3930(4) 0.2387(3) 0.2517(2) 0.0314(9) Uani 1 1 d . U . . .
O24 O 0.4363(4) 0.4762(3) 0.3597(2) 0.0348(9) Uani 1 1 d . U . . .
O38 O 0.4797(4) 0.4258(3) 0.1876(2) 0.0344(9) Uani 1 1 d . U . . .
O8 O 0.5757(4) 0.5103(3) 0.2642(2) 0.0334(9) Uani 1 1 d . U . . .
O12 O 0.8347(4) 0.2782(3) 0.2079(2) 0.0337(9) Uani 1 1 d . U . . .
O19 O 0.5747(4) 0.1064(3) 0.4605(2) 0.0322(9) Uani 1 1 d . U . . .
O32 O 0.4941(4) 0.2854(3) 0.1322(2) 0.0342(9) Uani 1 1 d . U . . .
O20 O 0.6716(4) 0.1695(3) 0.5589(2) 0.0373(11) Uani 1 1 d . U . . .
O40 O 0.8204(4) 0.1510(3) 0.1239(3) 0.0436(12) Uani 1 1 d . U . . .
O13 O 0.8693(4) 0.2147(3) 0.3329(2) 0.0343(9) Uani 1 1 d . U . . .
O4 O 0.7539(4) 0.5055(3) 0.3333(2) 0.0339(9) Uani 1 1 d . U . . .
O5 O 0.8857(4) 0.3711(3) 0.3615(2) 0.0352(9) Uani 1 1 d . U . . .
O2 O 0.6222(4) 0.4275(3) 0.4201(2) 0.0340(9) Uani 1 1 d . U . . .
O23 O 0.3691(4) 0.3230(3) 0.4133(2) 0.0346(9) Uani 1 1 d . U . . .
N2 N 0.7642(5) 0.7504(4) 0.3978(3) 0.0379(11) Uani 1 1 d . U . . .
N8 N 0.0870(5) 0.1581(4) 0.0920(3) 0.0431(11) Uani 1 1 d . U . . .
C27 C 0.7042(6) 0.0521(5) 0.8599(4) 0.0444(13) Uani 1 1 d . U . . .
O27 O 0.3340(4) 0.3872(3) 0.2855(2) 0.0353(9) Uani 1 1 d . U . . .
O16 O 0.7755(4) 0.1287(3) 0.4446(2) 0.0333(9) Uani 1 1 d . U . . .
O37 O 0.6932(4) 0.3009(3) 0.1145(2) 0.0341(9) Uani 1 1 d . U . . .
N4 N 0.5384(5) 0.1390(4) 0.7868(3) 0.0389(11) Uani 1 1 d . U . . .
N1 N 0.8639(5) 0.8464(4) 0.4640(3) 0.0394(11) Uani 1 1 d . U . . .
O22 O 0.4436(4) 0.4266(3) 0.4977(3) 0.0447(13) Uani 1 1 d . U . . .
O17 O 0.6800(4) 0.0408(3) 0.3657(2) 0.0321(9) Uani 1 1 d . U . . .
O28 O 0.5206(3) 0.3365(3) 0.3255(2) 0.0277(8) Uani 1 1 d . U . . .
O11 O 1.0148(4) 0.3245(3) 0.2607(3) 0.0461(13) Uani 1 1 d . U . . .
O36 O 0.5667(4) 0.4385(3) 0.0574(2) 0.0387(12) Uani 1 1 d . U . . .
N5 N 0.6522(5) 0.2310(4) 0.8486(3) 0.0410(11) Uani 1 1 d . U . . .
O39 O 0.3661(4) 0.5586(3) 0.2354(3) 0.0449(13) Uani 1 1 d . U . . .
N7 N 0.1783(5) 0.2775(4) 0.0102(4) 0.0471(11) Uani 1 1 d . U . . .
O31 O 0.4089(4) 0.1253(3) 0.1623(3) 0.0437(12) Uani 1 1 d . U . . .
O7 O 0.7398(4) 0.6022(3) 0.2053(3) 0.0429(12) Uani 1 1 d . U . . .
N6 N 0.6882(5) 0.2419(4) 0.7113(3) 0.0434(11) Uani 1 1 d . U . . .
C6 C 0.7040(6) 0.8057(5) 0.4285(4) 0.0376(12) Uani 1 1 d . U . . .
O1 O 0.8213(4) 0.4520(3) 0.4656(3) 0.0483(13) Uani 1 1 d . U . . .
C5 C 0.7603(6) 0.8577(5) 0.4669(4) 0.0379(12) Uani 1 1 d . U . . .
O14 O 0.8959(4) 0.0367(3) 0.3655(3) 0.0430(12) Uani 1 1 d . U . . .
C7 C 0.5995(6) 0.8094(5) 0.4225(4) 0.0410(13) Uani 1 1 d . U . . .
H7 H 0.559160 0.848670 0.442425 0.049 Uiso 1 1 calc R . . . .
C4 C 0.7130(6) 0.9124(5) 0.5064(4) 0.0402(13) Uani 1 1 d . U . . .
H4 H 0.641918 0.921228 0.506307 0.048 Uiso 1 1 calc R . . . .
O35 O 0.6139(3) 0.2733(3) 0.2352(2) 0.0284(8) Uani 1 1 d . U . . .
C11 C 0.9047(6) 0.8471(5) 0.3279(4) 0.0454(13) Uani 1 1 d . U . . .
C20 C 0.4860(6) 0.1979(5) 0.8178(4) 0.0410(12) Uani 1 1 d . U . . .
C35 C 0.1995(6) 0.2739(5) 0.0751(5) 0.0484(12) Uani 1 1 d . U . . .
O25 O 0.2326(4) 0.2405(3) 0.3475(3) 0.0461(13) Uani 1 1 d . U . . .
C10 C 0.7185(6) 0.6971(5) 0.3646(4) 0.0459(13) Uani 1 1 d . U . . .
H10 H 0.759384 0.658226 0.344594 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3792(6) 0.0829(5) 0.7611(4) 0.0471(14) Uani 1 1 d . U . . .
H17 H 0.344586 0.043216 0.741874 0.056 Uiso 1 1 calc R . . . .
C38 C 0.1039(7) 0.1309(6) 0.2300(5) 0.0546(16) Uani 1 1 d . U . . .
H38 H 0.108440 0.123033 0.276396 0.066 Uiso 1 1 calc R . . . .
O45 O 0.7137(5) -0.0036(4) 0.9035(3) 0.0651(17) Uani 1 1 d . U . . .
N3 N 0.9173(5) 0.6743(4) 0.4851(4) 0.0511(12) Uani 1 1 d . U . . .
C40 C 0.0386(6) 0.0945(5) 0.1307(4) 0.0480(13) Uani 1 1 d . U . . .
H40 H -0.000969 0.058955 0.110408 0.058 Uiso 1 1 calc R . . . .
C44 C -0.0668(6) 0.3512(5) 0.0425(4) 0.0483(13) Uani 1 1 d . U . . .
C28 C 0.8308(7) 0.1492(5) 0.7951(4) 0.0492(14) Uani 1 1 d . U . . .
C3 C 0.7718(7) 0.9538(5) 0.5457(4) 0.0436(14) Uani 1 1 d . U . . .
H3 H 0.741224 0.990639 0.572459 0.052 Uiso 1 1 calc R . . . .
C36 C 0.1473(6) 0.2073(5) 0.1218(4) 0.0466(13) Uani 1 1 d . U . . .
C2 C 0.8753(7) 0.9397(5) 0.5444(4) 0.0482(14) Uani 1 1 d . U . . .
H2 H 0.916341 0.965518 0.571503 0.058 Uiso 1 1 calc R . . . .
C29 C 0.6922(6) 0.2959(5) 0.6673(4) 0.0436(13) Uani 1 1 d . U . . .
O46 O 0.9181(5) 0.1527(5) 0.7990(4) 0.092(2) Uani 1 1 d . U . . .
C39 C 0.0448(7) 0.0792(6) 0.2003(4) 0.0529(15) Uani 1 1 d . U . . .
H39 H 0.009479 0.034772 0.225971 0.063 Uiso 1 1 calc R . . . .
C19 C 0.3791(6) 0.2015(5) 0.8203(4) 0.0469(13) Uani 1 1 d . U . . .
H19 H 0.343457 0.242981 0.840697 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2931(7) 0.3921(5) -0.0185(5) 0.0547(14) Uani 1 1 d . U . . .
H32 H 0.324450 0.431325 -0.051613 0.066 Uiso 1 1 calc R . . . .
O41 O 0.8952(5) 0.8979(4) 0.2799(3) 0.0692(18) Uani 1 1 d . U . . .
C16 C 0.4844(6) 0.0837(5) 0.7595(4) 0.0432(13) Uani 1 1 d . U . . .
H16 H 0.520446 0.043441 0.738065 0.052 Uiso 1 1 calc R . . . .
C30 C 0.7004(7) 0.3648(5) 0.6091(4) 0.054(2) Uani 1 1 d . U . . .
H30A H 0.752093 0.347936 0.578902 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.718854 0.417123 0.623404 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.635506 0.374723 0.586639 0.081 Uiso 1 1 calc GR . . . .
O18 O 0.6459(3) 0.2088(3) 0.3551(2) 0.0272(8) Uani 1 1 d . U . . .
C45 C -0.1190(7) 0.4269(5) 0.0642(5) 0.057(2) Uani 1 1 d . U . . .
H45A H -0.180221 0.443114 0.038504 0.086 Uiso 1 1 calc GR . . . .
H45B H -0.074058 0.474331 0.057404 0.086 Uiso 1 1 calc GR . . . .
H45C H -0.136786 0.412668 0.110869 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.1563(7) 0.1944(6) 0.1903(5) 0.0530(14) Uani 1 1 d . U . . .
H37 H 0.198283 0.228983 0.209871 0.064 Uiso 1 1 calc R . . . .
C25 C 0.7153(7) 0.2740(5) 0.8811(4) 0.0495(13) Uani 1 1 d . U . . .
H25 H 0.785752 0.261815 0.878784 0.059 Uiso 1 1 calc R . . . .
C18 C 0.3270(7) 0.1432(5) 0.7924(4) 0.0497(15) Uani 1 1 d . U . . .
H18 H 0.255635 0.144421 0.794644 0.060 Uiso 1 1 calc R . . . .
C1 C 0.9194(7) 0.8871(5) 0.5031(4) 0.0464(13) Uani 1 1 d . U . . .
H1 H 0.990611 0.879408 0.502111 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5500(6) 0.2512(5) 0.8503(4) 0.0409(12) Uani 1 1 d . U . . .
C43 C 0.0486(7) 0.2532(6) -0.0938(5) 0.0547(15) Uani 1 1 d . U . . .
O49 O 0.0385(7) 0.2861(5) -0.1497(4) 0.105(3) Uani 1 1 d . U . . .
C33 C 0.3137(7) 0.3895(6) 0.0463(5) 0.0558(15) Uani 1 1 d . U . . .
H33 H 0.359425 0.427471 0.058478 0.067 Uiso 1 1 calc R . . . .
O6 O 0.7093(3) 0.3549(3) 0.3079(2) 0.0284(8) Uani 1 1 d . U . . .
C8 C 0.5543(7) 0.7547(5) 0.3867(4) 0.0460(14) Uani 1 1 d . U . . .
H8 H 0.483283 0.757711 0.381809 0.055 Uiso 1 1 calc R . . . .
C9 C 0.6131(7) 0.6966(5) 0.3586(4) 0.0481(14) Uani 1 1 d . U . . .
H9 H 0.583514 0.657595 0.335861 0.058 Uiso 1 1 calc R . . . .
C31 C 0.2242(7) 0.3352(5) -0.0352(5) 0.0533(14) Uani 1 1 d . U . . .
H31 H 0.209346 0.337488 -0.080158 0.064 Uiso 1 1 calc R . . . .
O42 O 0.9858(7) 0.6358(5) 0.3182(4) 0.099(2) Uani 1 1 d . U . . .
C12 C 0.9579(7) 0.6872(6) 0.3506(5) 0.0559(15) Uani 1 1 d . U . . .
C34 C 0.2676(7) 0.3308(5) 0.0950(5) 0.0546(14) Uani 1 1 d . U . . .
H34 H 0.281298 0.328967 0.140128 0.065 Uiso 1 1 calc R . . . .
C14 C 0.9074(7) 0.6265(6) 0.5325(5) 0.0517(14) Uani 1 1 d . U . . .
C22 C 0.5110(7) 0.3164(5) 0.8834(4) 0.0463(13) Uani 1 1 d . U . . .
H22 H 0.441073 0.331864 0.882042 0.056 Uiso 1 1 calc R . . . .
C23 C 0.5765(7) 0.3577(5) 0.9180(4) 0.0516(15) Uani 1 1 d . U . . .
H23 H 0.551168 0.400338 0.941496 0.062 Uiso 1 1 calc R . . . .
C24 C 0.6790(7) 0.3357(5) 0.9178(4) 0.0524(14) Uani 1 1 d . U . . .
H24 H 0.724053 0.361976 0.942123 0.063 Uiso 1 1 calc R . . . .
O44 O 0.7338(6) 0.0151(4) 0.6977(3) 0.077(2) Uani 1 1 d . U . . .
C15 C 0.8914(8) 0.5672(7) 0.5951(5) 0.076(3) Uani 1 1 d . U . . .
H15A H 0.833610 0.533098 0.590942 0.114 Uiso 1 1 calc GR . . . .
H15B H 0.878471 0.599782 0.630598 0.114 Uiso 1 1 calc GR . . . .
H15C H 0.951688 0.529584 0.605190 0.114 Uiso 1 1 calc GR . . . .
O43 O 1.1325(6) 0.8125(8) 0.4024(5) 0.133(3) Uani 1 1 d . U . . .
C26 C 0.7183(7) 0.0646(5) 0.7324(4) 0.0473(14) Uani 1 1 d . U . . .
C13 C 1.0489(8) 0.7907(6) 0.4059(5) 0.0584(15) Uani 1 1 d . U . . .
N11 N 0.8963(9) 0.4813(7) 0.9022(6) 0.105(3) Uani 1 1 d . U . . .
C46 C 0.4946(8) 0.1270(7) 0.0058(6) 0.0756(19) Uani 1 1 d D U . . .
C47 C 0.5845(10) 0.0843(10) 0.0317(7) 0.133(5) Uani 1 1 d D U . . .
H47A H 0.621178 0.060213 -0.002820 0.200 Uiso 1 1 calc GR . . . .
H47B H 0.568270 0.038522 0.067823 0.200 Uiso 1 1 calc GR . . . .
H47C H 0.626407 0.124535 0.048004 0.200 Uiso 1 1 calc GR . . . .
C49 C 0.8863(8) 0.4832(7) 0.7768(5) 0.076(3) Uani 1 1 d . U . . .
H49A H 0.847656 0.534728 0.756769 0.114 Uiso 1 1 calc GR . . . .
H49B H 0.853526 0.433070 0.767687 0.114 Uiso 1 1 calc GR . . . .
H49C H 0.954690 0.483953 0.758345 0.114 Uiso 1 1 calc GR . . . .
N10 N 0.4169(8) 0.1617(7) -0.0077(5) 0.105(3) Uani 1 1 d D U . . .
C48 C 0.8907(8) 0.4798(7) 0.8466(6) 0.070(2) Uani 1 1 d . U . . .
O47 O 0.2030(7) 0.0716(5) -0.0565(4) 0.092(2) Uani 1 1 d . U . . .
O48 O -0.1079(6) 0.0934(5) -0.0267(4) 0.097(3) Uani 1 1 d . U . . .
C41 C 0.1501(7) 0.1219(6) -0.0361(5) 0.0547(13) Uani 1 1 d . U . . .
C42 C -0.0425(7) 0.1358(6) -0.0182(5) 0.0528(15) Uani 1 1 d . 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
Mo1 O30 1.956(4) . ?
Mo1 O33 1.984(5) . ?
Mo1 O34 1.843(5) . ?
Mo1 O32 1.870(5) . ?
Mo1 O31 1.664(5) . ?
Mo1 O35 2.439(4) . ?
Mo10 O26 1.968(5) . ?
Mo10 O30 1.850(4) . ?
Mo10 O29 1.670(5) . ?
Mo10 O19 1.960(5) . ?
Mo10 O17 1.883(5) . ?
Mo10 O18 2.428(4) . ?
Mo8 O3 1.975(5) . ?
Mo8 O21 1.848(5) . ?
Mo8 O19 1.880(5) . ?
Mo8 O20 1.666(5) . ?
Mo8 O16 1.959(5) . ?
Mo8 O18 2.431(4) . ?
Mo9 O26 1.841(4) . ?
Mo9 O34 1.982(5) . ?
Mo9 O23 1.848(5) . ?
Mo9 O27 1.982(5) . ?
Mo9 O28 2.443(4) . ?
Mo9 O25 1.674(5) . ?
Mo3 O10 1.854(5) . ?
Mo3 O38 1.974(5) . ?
Mo3 O32 1.968(5) . ?
Mo3 O37 1.857(5) . ?
Mo3 O36 1.676(5) . ?
Mo3 O35 2.424(4) . ?
Mo5 O10 1.967(5) . ?
Mo5 O9 1.981(5) . ?
Mo5 O8 1.858(5) . ?
Mo5 O4 1.860(5) . ?
Mo5 O7 1.677(5) . ?
Mo5 O6 2.433(4) . ?
Mo6 O3 1.847(4) . ?
Mo6 O4 1.988(5) . ?
Mo6 O5 1.855(5) . ?
Mo6 O2 1.966(5) . ?
Mo6 O1 1.665(5) . ?
Mo6 O6 2.448(4) . ?
Mo2 O15 1.843(5) . ?
Mo2 O33 1.859(5) . ?
Mo2 O12 1.971(5) . ?
Mo2 O40 1.666(5) . ?
Mo2 O37 1.998(5) . ?
Mo2 O35 2.450(4) . ?
Mo11 O15 1.970(5) . ?
Mo11 O13 1.838(5) . ?
Mo11 O16 1.878(5) . ?
Mo11 O17 1.985(5) . ?
Mo11 O14 1.669(5) . ?
Mo11 O18 2.450(4) . ?
Mo12 O24 1.969(5) . ?
Mo12 O38 1.852(5) . ?
Mo12 O8 1.973(5) . ?
Mo12 O27 1.869(5) . ?
Mo12 O28 2.425(4) . ?
Mo12 O39 1.678(5) . ?
Mo7 O21 1.957(5) . ?
Mo7 O24 1.872(5) . ?
Mo7 O2 1.847(5) . ?
Mo7 O23 2.007(5) . ?
Mo7 O22 1.663(5) . ?
Mo7 O28 2.435(4) . ?
Mo4 O9 1.859(5) . ?
Mo4 O12 1.845(5) . ?
Mo4 O13 1.973(5) . ?
Mo4 O5 1.991(5) . ?
Mo4 O11 1.666(5) . ?
Mo4 O6 2.454(4) . ?
P1 O28 1.536(5) . ?
P1 O35 1.530(5) . ?
P1 O18 1.537(4) . ?
P1 O6 1.524(4) . ?
Mn2 C27 1.815(9) . ?
Mn2 N4 2.044(6) . ?
Mn2 N5 2.056(6) . ?
Mn2 N6 2.029(7) . ?
Mn2 C28 1.790(9) . ?
Mn2 C26 1.815(8) . ?
Mn3 N9 2.011(7) . ?
Mn3 N8 2.052(7) . ?
Mn3 N7 2.034(7) . ?
Mn3 C43 1.788(9) . ?
Mn3 C41 1.805(9) . ?
Mn3 C42 1.805(9) . ?
Mn1 N2 2.030(6) . ?
Mn1 N1 2.037(6) . ?
Mn1 C11 1.794(9) . ?
Mn1 N3 2.012(7) . ?
Mn1 C12 1.787(9) . ?
Mn1 C13 1.784(10) . ?
N9 C44 1.121(10) . ?
N2 C6 1.361(9) . ?
N2 C10 1.331(9) . ?
N8 C40 1.334(9) . ?
N8 C36 1.350(10) . ?
C27 O45 1.130(9) . ?
N4 C20 1.354(9) . ?
N4 C16 1.343(9) . ?
N1 C5 1.354(9) . ?
N1 C1 1.344(10) . ?
N5 C25 1.341(10) . ?
N5 C21 1.354(10) . ?
N7 C35 1.339(10) . ?
N7 C31 1.329(10) . ?
N6 C29 1.120(9) . ?
C6 C5 1.454(10) . ?
C6 C7 1.368(10) . ?
C5 C4 1.387(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(11) . ?
C11 O41 1.148(9) . ?
C20 C19 1.392(11) . ?
C20 C21 1.455(10) . ?
C35 C36 1.467(11) . ?
C35 C34 1.404(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(11) . ?
C17 C18 1.371(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(12) . ?
C38 C37 1.368(11) . ?
N3 C14 1.120(10) . ?
C40 H40 0.9300 . ?
C40 C39 1.391(12) . ?
C44 C45 1.466(12) . ?
C28 O46 1.146(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.355(11) . ?
C36 C37 1.375(12) . ?
C2 H2 0.9300 . ?
C2 C1 1.373(11) . ?
C29 C30 1.459(11) . ?
C39 H39 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.371(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.339(12) . ?
C32 C31 1.385(12) . ?
C16 H16 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C37 H37 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.381(11) . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C21 C22 1.388(10) . ?
C43 O49 1.166(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.356(11) . ?
C9 H9 0.9300 . ?
C31 H31 0.9300 . ?
O42 C12 1.166(10) . ?
C34 H34 0.9300 . ?
C14 C15 1.454(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(12) . ?
C24 H24 0.9300 . ?
O44 C26 1.143(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O43 C13 1.156(11) . ?
N11 C48 1.136(13) . ?
C46 C47 1.383(9) . ?
C46 N10 1.139(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C48 1.409(14) . ?
O47 C41 1.147(10) . ?
O48 C42 1.143(10) . ?

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
O30 Mo1 O33 82.86(19) . . ?
O30 Mo1 O35 81.99(16) . . ?
O33 Mo1 O35 71.12(17) . . ?
O34 Mo1 O30 86.41(19) . . ?
O34 Mo1 O33 156.06(19) . . ?
O34 Mo1 O32 95.0(2) . . ?
O34 Mo1 O35 86.25(17) . . ?
O32 Mo1 O30 154.9(2) . . ?
O32 Mo1 O33 86.0(2) . . ?
O32 Mo1 O35 73.12(18) . . ?
O31 Mo1 O30 101.3(2) . . ?
O31 Mo1 O33 99.9(2) . . ?
O31 Mo1 O34 103.2(2) . . ?
O31 Mo1 O32 102.7(2) . . ?
O31 Mo1 O35 170.1(2) . . ?
O26 Mo10 O18 82.67(17) . . ?
O30 Mo10 O26 85.11(19) . . ?
O30 Mo10 O19 156.40(18) . . ?
O30 Mo10 O17 94.4(2) . . ?
O30 Mo10 O18 85.49(17) . . ?
O29 Mo10 O26 100.8(2) . . ?
O29 Mo10 O30 102.7(2) . . ?
O29 Mo10 O19 99.8(2) . . ?
O29 Mo10 O17 102.5(2) . . ?
O29 Mo10 O18 171.3(2) . . ?
O19 Mo10 O26 83.78(19) . . ?
O19 Mo10 O18 72.49(17) . . ?
O17 Mo10 O26 156.24(19) . . ?
O17 Mo10 O19 87.6(2) . . ?
O17 Mo10 O18 73.62(17) . . ?
O3 Mo8 O18 83.20(17) . . ?
O21 Mo8 O3 85.0(2) . . ?
O21 Mo8 O19 93.5(2) . . ?
O21 Mo8 O16 155.3(2) . . ?
O21 Mo8 O18 84.63(18) . . ?
O19 Mo8 O3 156.87(19) . . ?
O19 Mo8 O16 87.8(2) . . ?
O19 Mo8 O18 73.69(17) . . ?
O20 Mo8 O3 102.2(2) . . ?
O20 Mo8 O21 102.4(2) . . ?
O20 Mo8 O19 100.7(2) . . ?
O20 Mo8 O16 101.6(2) . . ?
O20 Mo8 O18 171.4(2) . . ?
O16 Mo8 O3 84.18(19) . . ?
O16 Mo8 O18 72.05(17) . . ?
O26 Mo9 O34 85.23(19) . . ?
O26 Mo9 O23 95.2(2) . . ?
O26 Mo9 O27 155.1(2) . . ?
O26 Mo9 O28 85.26(17) . . ?
O34 Mo9 O27 82.49(19) . . ?
O34 Mo9 O28 81.82(17) . . ?
O23 Mo9 O34 155.7(2) . . ?
O23 Mo9 O27 87.4(2) . . ?
O23 Mo9 O28 73.98(18) . . ?
O27 Mo9 O28 71.65(17) . . ?
O25 Mo9 O26 103.9(2) . . ?
O25 Mo9 O34 101.1(2) . . ?
O25 Mo9 O23 102.4(2) . . ?
O25 Mo9 O27 99.7(2) . . ?
O25 Mo9 O28 170.6(2) . . ?
O10 Mo3 O38 85.5(2) . . ?
O10 Mo3 O32 156.4(2) . . ?
O10 Mo3 O37 94.5(2) . . ?
O10 Mo3 O35 85.71(18) . . ?
O38 Mo3 O35 82.48(17) . . ?
O32 Mo3 O38 83.98(19) . . ?
O32 Mo3 O35 71.97(17) . . ?
O37 Mo3 O38 156.3(2) . . ?
O37 Mo3 O32 86.9(2) . . ?
O37 Mo3 O35 73.88(17) . . ?
O36 Mo3 O10 102.6(2) . . ?
O36 Mo3 O38 101.4(2) . . ?
O36 Mo3 O32 100.2(2) . . ?
O36 Mo3 O37 101.8(2) . . ?
O36 Mo3 O35 171.1(2) . . ?
O10 Mo5 O9 83.28(19) . . ?
O10 Mo5 O6 82.30(17) . . ?
O9 Mo5 O6 71.60(17) . . ?
O8 Mo5 O10 85.1(2) . . ?
O8 Mo5 O9 155.14(19) . . ?
O8 Mo5 O4 94.3(2) . . ?
O8 Mo5 O6 85.13(17) . . ?
O4 Mo5 O10 155.33(19) . . ?
O4 Mo5 O9 87.4(2) . . ?
O4 Mo5 O6 73.08(17) . . ?
O7 Mo5 O10 101.2(2) . . ?
O7 Mo5 O9 100.5(2) . . ?
O7 Mo5 O8 103.3(2) . . ?
O7 Mo5 O4 102.9(2) . . ?
O7 Mo5 O6 171.1(2) . . ?
O3 Mo6 O4 155.4(2) . . ?
O3 Mo6 O5 95.0(2) . . ?
O3 Mo6 O2 85.0(2) . . ?
O3 Mo6 O6 86.14(17) . . ?
O4 Mo6 O6 70.83(16) . . ?
O5 Mo6 O4 86.6(2) . . ?
O5 Mo6 O2 154.4(2) . . ?
O5 Mo6 O6 73.03(18) . . ?
O2 Mo6 O4 83.17(19) . . ?
O2 Mo6 O6 81.45(17) . . ?
O1 Mo6 O3 103.3(2) . . ?
O1 Mo6 O4 100.3(2) . . ?
O1 Mo6 O5 102.3(2) . . ?
O1 Mo6 O2 102.6(2) . . ?
O1 Mo6 O6 169.9(2) . . ?
O15 Mo2 O33 95.2(2) . . ?
O15 Mo2 O12 85.2(2) . . ?
O15 Mo2 O37 156.16(19) . . ?
O15 Mo2 O35 86.70(18) . . ?
O33 Mo2 O12 154.6(2) . . ?
O33 Mo2 O37 86.6(2) . . ?
O33 Mo2 O35 72.70(17) . . ?
O12 Mo2 O37 83.17(19) . . ?
O12 Mo2 O35 81.98(17) . . ?
O40 Mo2 O15 104.3(2) . . ?
O40 Mo2 O33 101.4(2) . . ?
O40 Mo2 O12 103.1(2) . . ?
O40 Mo2 O37 98.6(2) . . ?
O40 Mo2 O35 168.1(2) . . ?
O37 Mo2 O35 71.13(17) . . ?
O15 Mo11 O17 83.57(19) . . ?
O15 Mo11 O18 82.54(17) . . ?
O13 Mo11 O15 85.6(2) . . ?
O13 Mo11 O16 94.4(2) . . ?
O13 Mo11 O17 155.5(2) . . ?
O13 Mo11 O18 85.36(18) . . ?
O16 Mo11 O15 155.3(2) . . ?
O16 Mo11 O17 86.6(2) . . ?
O16 Mo11 O18 72.83(17) . . ?
O17 Mo11 O18 71.55(16) . . ?
O14 Mo11 O15 102.3(2) . . ?
O14 Mo11 O13 103.5(2) . . ?
O14 Mo11 O16 101.8(2) . . ?
O14 Mo11 O17 100.2(2) . . ?
O14 Mo11 O18 170.1(2) . . ?
O24 Mo12 O8 83.9(2) . . ?
O24 Mo12 O28 71.58(17) . . ?
O38 Mo12 O24 156.0(2) . . ?
O38 Mo12 O8 85.1(2) . . ?
O38 Mo12 O27 94.5(2) . . ?
O38 Mo12 O28 85.85(18) . . ?
O8 Mo12 O28 82.10(17) . . ?
O27 Mo12 O24 87.1(2) . . ?
O27 Mo12 O8 155.9(2) . . ?
O27 Mo12 O28 73.84(17) . . ?
O39 Mo12 O24 98.6(2) . . ?
O39 Mo12 O38 104.5(2) . . ?
O39 Mo12 O8 101.8(2) . . ?
O39 Mo12 O27 101.6(2) . . ?
O39 Mo12 O28 169.1(2) . . ?
O21 Mo7 O23 83.66(19) . . ?
O21 Mo7 O28 81.50(17) . . ?
O24 Mo7 O21 154.2(2) . . ?
O24 Mo7 O23 85.8(2) . . ?
O24 Mo7 O28 72.82(17) . . ?
O2 Mo7 O21 85.5(2) . . ?
O2 Mo7 O24 95.2(2) . . ?
O2 Mo7 O23 156.47(19) . . ?
O2 Mo7 O28 86.05(18) . . ?
O23 Mo7 O28 71.73(17) . . ?
O22 Mo7 O21 101.7(2) . . ?
O22 Mo7 O24 103.0(2) . . ?
O22 Mo7 O2 104.8(2) . . ?
O22 Mo7 O23 97.9(2) . . ?
O22 Mo7 O28 168.9(2) . . ?
O9 Mo4 O13 155.1(2) . . ?
O9 Mo4 O5 86.7(2) . . ?
O9 Mo4 O6 72.95(17) . . ?
O12 Mo4 O9 94.3(2) . . ?
O12 Mo4 O13 85.6(2) . . ?
O12 Mo4 O5 155.3(2) . . ?
O12 Mo4 O6 85.80(18) . . ?
O13 Mo4 O5 83.39(19) . . ?
O13 Mo4 O6 82.27(17) . . ?
O5 Mo4 O6 70.85(17) . . ?
O11 Mo4 O9 101.9(2) . . ?
O11 Mo4 O12 104.6(2) . . ?
O11 Mo4 O13 102.2(2) . . ?
O11 Mo4 O5 99.3(2) . . ?
O11 Mo4 O6 168.8(2) . . ?
O28 P1 O18 109.6(2) . . ?
O35 P1 O28 109.0(3) . . ?
O35 P1 O18 109.0(2) . . ?
O6 P1 O28 109.8(2) . . ?
O6 P1 O35 110.0(3) . . ?
O6 P1 O18 109.4(3) . . ?
C27 Mn2 N4 92.7(3) . . ?
C27 Mn2 N5 93.3(3) . . ?
C27 Mn2 N6 178.4(3) . . ?
N4 Mn2 N5 78.8(2) . . ?
N6 Mn2 N4 88.6(3) . . ?
N6 Mn2 N5 86.1(3) . . ?
C28 Mn2 C27 87.7(4) . . ?
C28 Mn2 N4 175.7(3) . . ?
C28 Mn2 N5 96.9(3) . . ?
C28 Mn2 N6 90.8(3) . . ?
C28 Mn2 C26 89.1(4) . . ?
C26 Mn2 C27 89.8(4) . . ?
C26 Mn2 N4 95.2(3) . . ?
C26 Mn2 N5 173.4(3) . . ?
C26 Mn2 N6 91.0(3) . . ?
N9 Mn3 N8 84.7(3) . . ?
N9 Mn3 N7 83.6(3) . . ?
N7 Mn3 N8 78.9(3) . . ?
C43 Mn3 N9 91.5(4) . . ?
C43 Mn3 N8 172.8(3) . . ?
C43 Mn3 N7 94.7(3) . . ?
C43 Mn3 C41 88.5(4) . . ?
C43 Mn3 C42 88.7(4) . . ?
C41 Mn3 N9 177.3(4) . . ?
C41 Mn3 N8 95.1(3) . . ?
C41 Mn3 N7 93.7(4) . . ?
C41 Mn3 C42 89.1(4) . . ?
C42 Mn3 N9 93.6(3) . . ?
C42 Mn3 N8 97.5(3) . . ?
C42 Mn3 N7 175.6(4) . . ?
N2 Mn1 N1 79.3(2) . . ?
C11 Mn1 N2 88.1(3) . . ?
C11 Mn1 N1 93.6(3) . . ?
C11 Mn1 N3 174.4(3) . . ?
N3 Mn1 N2 86.5(3) . . ?
N3 Mn1 N1 84.1(3) . . ?
C12 Mn1 N2 97.4(4) . . ?
C12 Mn1 N1 175.1(4) . . ?
C12 Mn1 C11 89.9(4) . . ?
C12 Mn1 N3 92.1(4) . . ?
C13 Mn1 N2 173.5(4) . . ?
C13 Mn1 N1 95.2(4) . . ?
C13 Mn1 C11 88.8(4) . . ?
C13 Mn1 N3 96.5(4) . . ?
C13 Mn1 C12 88.3(4) . . ?
Mo3 O10 Mo5 151.3(3) . . ?
Mo2 O15 Mo11 151.0(3) . . ?
Mo9 O26 Mo10 152.3(3) . . ?
Mo10 O30 Mo1 151.2(2) . . ?
Mo6 O3 Mo8 151.1(3) . . ?
Mo2 O33 Mo1 126.8(2) . . ?
C44 N9 Mn3 171.0(7) . . ?
Mo4 O9 Mo5 126.3(2) . . ?
Mo8 O21 Mo7 152.2(3) . . ?
Mo1 O34 Mo9 150.3(3) . . ?
Mo7 O24 Mo12 126.0(2) . . ?
Mo12 O38 Mo3 150.9(3) . . ?
Mo5 O8 Mo12 151.7(3) . . ?
Mo4 O12 Mo2 151.3(3) . . ?
Mo8 O19 Mo10 124.8(2) . . ?
Mo1 O32 Mo3 125.7(3) . . ?
Mo11 O13 Mo4 151.3(3) . . ?
Mo5 O4 Mo6 126.5(2) . . ?
Mo6 O5 Mo4 126.9(3) . . ?
Mo7 O2 Mo6 151.6(3) . . ?
Mo9 O23 Mo7 125.2(2) . . ?
C6 N2 Mn1 115.3(5) . . ?
C10 N2 Mn1 126.2(5) . . ?
C10 N2 C6 118.3(7) . . ?
C40 N8 Mn3 126.4(6) . . ?
C40 N8 C36 118.3(7) . . ?
C36 N8 Mn3 114.7(5) . . ?
O45 C27 Mn2 177.5(8) . . ?
Mo12 O27 Mo9 125.2(3) . . ?
Mo11 O16 Mo8 126.1(2) . . ?
Mo3 O37 Mo2 125.5(2) . . ?
C20 N4 Mn2 115.7(5) . . ?
C16 N4 Mn2 126.2(5) . . ?
C16 N4 C20 118.1(7) . . ?
C5 N1 Mn1 115.1(5) . . ?
C1 N1 Mn1 127.3(6) . . ?
C1 N1 C5 117.6(7) . . ?
Mo10 O17 Mo11 125.2(2) . . ?
Mo12 O28 Mo9 89.24(15) . . ?
Mo12 O28 Mo7 89.56(14) . . ?
Mo7 O28 Mo9 89.12(14) . . ?
P1 O28 Mo9 126.4(2) . . ?
P1 O28 Mo12 125.9(2) . . ?
P1 O28 Mo7 124.9(2) . . ?
C25 N5 Mn2 126.5(6) . . ?
C25 N5 C21 118.5(7) . . ?
C21 N5 Mn2 114.8(5) . . ?
C35 N7 Mn3 115.2(5) . . ?
C31 N7 Mn3 125.6(6) . . ?
C31 N7 C35 118.7(8) . . ?
C29 N6 Mn2 174.6(7) . . ?
N2 C6 C5 114.5(7) . . ?
N2 C6 C7 120.7(7) . . ?
C7 C6 C5 124.8(7) . . ?
N1 C5 C6 115.2(6) . . ?
N1 C5 C4 121.4(7) . . ?
C4 C5 C6 123.4(7) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(8) . . ?
C8 C7 H7 120.1 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
Mo1 O35 Mo2 89.33(14) . . ?
Mo3 O35 Mo1 89.21(15) . . ?
Mo3 O35 Mo2 89.38(14) . . ?
P1 O35 Mo1 125.7(2) . . ?
P1 O35 Mo3 125.9(2) . . ?
P1 O35 Mo2 125.6(2) . . ?
O41 C11 Mn1 178.2(8) . . ?
N4 C20 C19 120.8(7) . . ?
N4 C20 C21 114.8(7) . . ?
C19 C20 C21 124.3(7) . . ?
N7 C35 C36 115.3(8) . . ?
N7 C35 C34 120.9(8) . . ?
C34 C35 C36 123.8(8) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.1(8) . . ?
C9 C10 H10 118.4 . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C18 C17 C16 117.3(8) . . ?
C39 C38 H38 120.5 . . ?
C39 C38 C37 118.9(9) . . ?
C37 C38 H38 120.5 . . ?
C14 N3 Mn1 173.2(8) . . ?
N8 C40 H40 118.7 . . ?
N8 C40 C39 122.7(8) . . ?
C39 C40 H40 118.7 . . ?
N9 C44 C45 176.9(10) . . ?
O46 C28 Mn2 178.6(8) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.7 . . ?
N8 C36 C35 114.3(8) . . ?
N8 C36 C37 121.1(8) . . ?
C37 C36 C35 124.6(8) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
N6 C29 C30 178.1(9) . . ?
C38 C39 C40 118.5(8) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(8) . . ?
C18 C19 H19 120.4 . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.5(9) . . ?
C31 C32 H32 120.7 . . ?
N4 C16 C17 124.0(7) . . ?
N4 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Mo10 O18 Mo8 88.91(14) . . ?
Mo10 O18 Mo11 89.54(14) . . ?
Mo8 O18 Mo11 88.98(15) . . ?
P1 O18 Mo10 125.8(2) . . ?
P1 O18 Mo8 125.7(2) . . ?
P1 O18 Mo11 126.1(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C37 C36 120.4(9) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N5 C25 H25 118.9 . . ?
N5 C25 C24 122.1(8) . . ?
C24 C25 H25 118.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
N1 C1 C2 122.7(8) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N5 C21 C20 115.3(6) . . ?
N5 C21 C22 121.2(7) . . ?
C22 C21 C20 123.5(8) . . ?
O49 C43 Mn3 179.6(10) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
Mo5 O6 Mo6 89.51(14) . . ?
Mo5 O6 Mo4 89.05(14) . . ?
Mo6 O6 Mo4 89.18(15) . . ?
P1 O6 Mo5 125.9(3) . . ?
P1 O6 Mo6 126.2(2) . . ?
P1 O6 Mo4 125.3(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(8) . . ?
C8 C9 H9 121.0 . . ?
N7 C31 C32 123.0(9) . . ?
N7 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
O42 C12 Mn1 178.6(9) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.5(9) . . ?
C33 C34 H34 120.8 . . ?
N3 C14 C15 177.5(11) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(8) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.3(8) . . ?
C23 C24 H24 120.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O44 C26 Mn2 178.6(8) . . ?
O43 C13 Mn1 173.0(10) . . ?
N10 C46 C47 171.7(14) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
N11 C48 C49 176.4(13) . . ?
O47 C41 Mn3 176.9(9) . . ?
O48 C42 Mn3 177.4(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O29 0.93 2.45 3.133(9) 130.3 1_565 yes
C10 H10 O4 0.93 2.45 3.186(9) 136.1 . yes
C19 H19 O7 0.93 2.63 3.334(10) 133.1 2_666 yes
C32 H32 O36 0.93 2.53 3.274(10) 137.3 2_665 yes
C16 H16 O30 0.93 2.54 3.232(9) 131.1 2_656 yes
C30 H30B O24 0.96 2.61 3.135(9) 114.6 2_666 yes
C45 H45B N11 0.96 2.64 3.437(15) 140.9 2_666 yes
C45 H45C O9 0.96 2.63 3.523(10) 154.6 1_455 yes
C45 H45C O12 0.96 2.65 3.460(10) 141.8 1_455 yes
C31 H31 O7 0.93 2.63 3.445(11) 146.5 2_665 yes
C47 H47A O45 0.96 2.55 3.513(15) 178.3 1_554 yes
C47 H47C O33 0.96 2.48 3.111(14) 123.1 . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1893119'
loop_
_audit_author_name
_audit_author_address
'Jing Du'
;NENU
China
;
_audit_update_record             
;
2019-01-27 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, 3(C15 H11 Mn N3 O3), 2(C2 H3 N)'
_chemical_formula_sum            'C49 H39 Mn3 N11 O49 P W12'
_chemical_formula_weight         3967.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0328(5)
_cell_length_b                   15.6142(5)
_cell_length_c                   20.1424(7)
_cell_angle_alpha                79.8800(10)
_cell_angle_beta                 89.029(2)
_cell_angle_gamma                86.775(2)
_cell_volume                     4028.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.092
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    17.627
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.271
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3559
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11346
_reflns_number_total             14148
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.904
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.334
_refine_ls_extinction_coef       0.000179(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         14148
_refine_ls_number_restraints     1972
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+73.6504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O38, P1, O36, O26, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C28 \\sim C27 \\sim C26 \\sim C16 \\sim C17 \\sim C20 \\sim
C21 \\sim C25 \\sim C24 \\sim C22 \\sim C23 \\sim C43 \\sim C41 \\sim C36 \\sim
C40 \\sim C37 \\sim C35 \\sim C31 \\sim C32 \\sim C33 \\sim C11 \\sim C13 \\sim
C12 \\sim C14 \\sim C15 \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C10
\\sim C9 \\sim C8 \\sim C7 \\sim C2 \\sim C19 \\sim C18 \\sim C39 \\sim C38
\\sim C44 \\sim C45 \\sim C34 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C42: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
N6 \\sim N4 \\sim N5 \\sim N3 \\sim N2 \\sim N1 \\sim N9 \\sim N10 \\sim N7
\\sim N8 \\sim N11: within 3.8A with sigma of 0.01 and sigma for terminal atoms
of 0.03
P1 \\sim O34 \\sim O40 \\sim O38 \\sim O22 \\sim O18 \\sim O4 \\sim O29 \\sim
O26 \\sim O37 \\sim O2 \\sim O13 \\sim O21 \\sim O8 \\sim O19 \\sim O16 \\sim
O6 \\sim O35 \\sim O10 \\sim O17 \\sim O20 \\sim O12 \\sim O28 \\sim O36 \\sim
O23 \\sim O14 \\sim O27 \\sim O15 \\sim O31 \\sim O11 \\sim O5 \\sim O39 \\sim
O9 \\sim O1 \\sim O7 \\sim O30 \\sim O33 \\sim O25 \\sim O24 \\sim O3 \\sim O32
\\sim O49 \\sim O46 \\sim O45 \\sim O44 \\sim O41 \\sim O42 \\sim O43 \\sim O47
\\sim O48: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(N11) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O48) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(P1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C25(H25), C24(H24), C22(H22), C23(H23), C40(H40),
 C37(H37), C31(H31), C32(H32), C33(H33), C1(H1), C3(H3), C4(H4), C10(H10),
 C9(H9), C8(H8), C7(H7), C2(H2), C19(H19), C18(H18), C39(H39), C38(H38),
 C34(H34)
4.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W5 W 0.74934(4) 0.79579(3) 0.82587(2) 0.01344(11) Uani 1 1 d . . . . .
W7 W 0.60655(4) 0.67531(3) 0.71851(2) 0.01539(12) Uani 1 1 d . . . . .
W3 W 1.00943(4) 0.81601(3) 0.80180(2) 0.01240(11) Uani 1 1 d . . . . .
W11 W 0.82910(4) 0.80662(3) 0.52295(2) 0.01520(12) Uani 1 1 d . . . A 1
W9 W 0.77680(4) 0.49798(3) 0.75539(2) 0.01358(11) Uani 1 1 d . . . . .
W4 W 0.95872(4) 0.91541(3) 0.62532(2) 0.01251(11) Uani 1 1 d . . . . .
W1 W 1.05539(4) 0.52592(3) 0.73035(3) 0.01657(12) Uani 1 1 d . . . . .
W10 W 1.00997(4) 0.61494(3) 0.56487(2) 0.01648(12) Uani 1 1 d . . . . .
W2 W 1.14325(4) 0.72617(3) 0.66449(2) 0.01307(11) Uani 1 1 d . . . . .
W6 W 0.69931(4) 0.89126(3) 0.64813(2) 0.01421(11) Uani 1 1 d . . . . .
W12 W 0.91647(4) 0.61718(3) 0.86534(2) 0.01279(11) Uani 1 1 d . . . . .
W8 W 0.73140(4) 0.59091(3) 0.59022(2) 0.01539(12) Uani 1 1 d . . . . .
P1 P 0.87378(19) 0.70569(15) 0.69315(13) 0.0012(5) Uani 1 1 d . U . . .
O34 O 0.7532(7) 0.3958(5) 0.7947(4) 0.026(2) Uani 1 1 d . U . . .
O40 O 0.7186(6) 0.8746(5) 0.5574(4) 0.0184(14) Uani 1 1 d . U . . .
O38 O 0.8509(6) 0.7915(4) 0.6443(4) 0.0121(10) Uani 1 1 d . U . . .
O22 O 0.6466(6) 0.5591(5) 0.7626(4) 0.0173(14) Uani 1 1 d . U . . .
O18 O 0.6036(6) 0.9705(5) 0.6385(4) 0.0227(19) Uani 1 1 d . U . . .
O4 O 0.9432(6) 0.7253(5) 0.5298(4) 0.0175(13) Uani 1 1 d . U . . .
O29 O 1.1036(6) 0.7592(5) 0.7495(4) 0.0147(13) Uani 1 1 d . U . . .
O26 O 0.8831(6) 0.7250(5) 0.7645(4) 0.0108(10) Uani 1 1 d . U . . .
O37 O 0.8231(6) 0.5512(5) 0.8275(4) 0.0167(13) Uani 1 1 d . U . . .
O2 O 0.8750(6) 0.5742(5) 0.5763(4) 0.0170(13) Uani 1 1 d . U . . .
O13 O 0.9728(6) 0.8921(5) 0.7202(4) 0.0147(13) Uani 1 1 d . U . . .
O21 O 0.4785(6) 0.6770(6) 0.7340(5) 0.025(2) Uani 1 1 d . U . . .
O8 O 1.0669(6) 0.8279(5) 0.6241(4) 0.0141(13) Uani 1 1 d . U . . .
O19 O 0.6621(6) 0.7192(5) 0.7908(4) 0.0183(13) Uani 1 1 d . U . . .
O16 O 0.6748(7) 0.8415(6) 0.8803(4) 0.0235(19) Uani 1 1 d . U . . .
O6 O 0.9762(6) 0.6624(5) 0.6726(4) 0.0121(10) Uani 1 1 d . U . . .
O35 O 0.7472(6) 0.7063(5) 0.5463(4) 0.0175(13) Uani 1 1 d . U . . .
O10 O 1.0210(7) 1.0085(5) 0.6037(4) 0.0224(19) Uani 1 1 d . U . . .
O17 O 0.7270(6) 0.8718(5) 0.7429(4) 0.0150(13) Uani 1 1 d . U . . .
O20 O 0.6286(6) 0.7870(5) 0.6669(4) 0.0176(13) Uani 1 1 d . U . . .
O12 O 1.0853(7) 0.8769(6) 0.8396(4) 0.025(2) Uani 1 1 d . U . . .
O28 O 1.0187(6) 0.5704(5) 0.8095(4) 0.0177(13) Uani 1 1 d . U . . .
O36 O 0.7874(6) 0.6444(5) 0.6907(4) 0.0129(10) Uani 1 1 d . U . . .
O23 O 0.6125(6) 0.6301(5) 0.6354(4) 0.0191(14) Uani 1 1 d . U . . .
O14 O 0.8756(6) 0.8477(5) 0.8356(4) 0.0187(14) Uani 1 1 d . U . . .
O27 O 1.0045(6) 0.7120(5) 0.8670(4) 0.0171(14) Uani 1 1 d . U . . .
O15 O 0.8196(6) 0.9598(5) 0.6360(4) 0.0180(14) Uani 1 1 d . U . . .
O31 O 0.9183(6) 0.4881(5) 0.7328(4) 0.0171(13) Uani 1 1 d . U . . .
O11 O 0.9186(6) 0.8953(5) 0.5388(4) 0.0181(14) Uani 1 1 d . U . . .
O5 O 1.0573(7) 0.5242(5) 0.6351(4) 0.0204(15) Uani 1 1 d . U . . .
O39 O 0.8149(7) 0.8352(5) 0.4384(4) 0.0223(19) Uani 1 1 d . U . . .
O9 O 1.1602(6) 0.6089(5) 0.7130(4) 0.0194(15) Uani 1 1 d . U . . .
O1 O 1.0536(7) 0.5798(6) 0.4950(5) 0.028(2) Uani 1 1 d . U . . .
O7 O 1.2681(6) 0.7554(6) 0.6556(4) 0.025(2) Uani 1 1 d . U . . .
O30 O 1.1271(7) 0.4335(5) 0.7588(4) 0.024(2) Uani 1 1 d . U . . .
O33 O 0.6789(7) 0.5448(6) 0.5300(4) 0.027(2) Uani 1 1 d . U . . .
O25 O 0.8062(6) 0.6936(5) 0.8846(4) 0.0192(14) Uani 1 1 d . U . . .
O24 O 0.9379(7) 0.5549(5) 0.9419(4) 0.0212(19) Uani 1 1 d . U . . .
O3 O 1.1272(6) 0.6778(5) 0.5858(4) 0.0206(15) Uani 1 1 d . U . . .
O32 O 0.7427(6) 0.4957(5) 0.6646(4) 0.0180(14) Uani 1 1 d . U . . .
O49 O 0.6076(8) 0.1048(7) 0.7255(5) 0.040(3) Uani 1 1 d . U . . .
O46 O 0.4204(8) 0.1472(8) 0.8014(7) 0.053(3) Uani 1 1 d . U . . .
O45 O 0.2308(9) 0.0096(7) 0.6995(6) 0.048(3) Uani 1 1 d . U . . .
O44 O 0.2171(8) -0.0085(6) 0.9073(5) 0.036(2) Uani 1 1 d . U . . .
O41 O 0.6121(10) 0.9075(8) 1.0273(6) 0.056(3) Uani 1 1 d . U . . .
O42 O 0.3004(10) 0.9294(7) 1.0601(6) 0.055(3) Uani 1 1 d . U . . .
O43 O 0.4709(12) 0.7119(8) 1.1507(6) 0.067(4) Uani 1 1 d . U . . .
O47 O 0.5297(11) 0.3732(9) 0.6869(7) 0.073(4) Uani 1 1 d . U . . .
N6 N 0.1891(8) 0.2383(7) 0.7142(6) 0.022(2) Uani 1 1 d . U . . .
N4 N 0.0398(8) 0.1370(6) 0.7896(5) 0.018(2) Uani 1 1 d . U . . .
N5 N 0.1546(8) 0.2286(6) 0.8504(5) 0.019(2) Uani 1 1 d . U . . .
N3 N 0.5270(8) 0.7039(7) 0.9763(5) 0.022(2) Uani 1 1 d . U . . .
N2 N 0.4128(7) 0.8436(6) 0.9087(5) 0.0144(19) Uani 1 1 d . U . . .
N1 N 0.3243(7) 0.7233(7) 0.9920(6) 0.022(2) Uani 1 1 d . U . . .
N9 N 0.5891(10) 0.3299(8) 0.5198(6) 0.035(2) Uani 1 1 d . U . . .
N10 N 0.6074(14) 0.5169(12) 0.0964(9) 0.072(5) Uani 1 1 d . U . . .
N7 N 0.6363(8) 0.1560(6) 0.5393(5) 0.020(2) Uani 1 1 d . U . . .
N8 N 0.7426(8) 0.2478(6) 0.6057(5) 0.018(2) Uani 1 1 d . U . . .
N11 N 1.083(2) 0.8374(15) 1.0086(11) 0.105(7) Uani 1 1 d . U . . .
Mn1 Mn 0.43964(15) 0.79853(12) 1.00944(10) 0.0214(4) Uani 1 1 d . . . . .
Mn2 Mn 0.19564(14) 0.13697(12) 0.79168(9) 0.0184(4) Uani 1 1 d . . . . .
Mn3 Mn 0.58866(15) 0.23904(14) 0.60320(11) 0.0272(5) Uani 1 1 d . . . . .
C29 C 0.1914(10) 0.2935(9) 0.6693(7) 0.025(2) Uani 1 1 d . U . . .
C30 C 0.1976(13) 0.3623(9) 0.6110(7) 0.039(4) Uani 1 1 d . U . . .
H30A H 0.251569 0.346210 0.580310 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.213915 0.416545 0.625728 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.131516 0.370740 0.587625 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.3324(11) 0.1442(9) 0.7965(7) 0.028(2) Uani 1 1 d . U . . .
C27 C 0.2172(10) 0.0595(9) 0.7342(7) 0.026(2) Uani 1 1 d . U . . .
C26 C 0.2057(10) 0.0464(8) 0.8630(7) 0.024(2) Uani 1 1 d . U . . .
C16 C -0.0161(10) 0.0823(8) 0.7623(7) 0.0265(19) Uani 1 1 d . U . . .
H16 H 0.019546 0.040669 0.739924 0.032 Uiso 1 1 calc R . . . .
C17 C -0.1215(11) 0.0830(9) 0.7647(7) 0.029(2) Uani 1 1 d . U . . .
H17 H -0.157428 0.042668 0.744837 0.035 Uiso 1 1 calc R . . . .
C20 C -0.0129(10) 0.1958(8) 0.8201(7) 0.0252(18) Uani 1 1 d . U . . .
C21 C 0.0537(11) 0.2499(8) 0.8532(7) 0.0260(18) Uani 1 1 d . U . . .
C25 C 0.2196(11) 0.2715(8) 0.8823(7) 0.0269(19) Uani 1 1 d . U . . .
H25 H 0.291230 0.256896 0.880664 0.032 Uiso 1 1 calc R . . . .
C24 C 0.1849(12) 0.3365(9) 0.9176(7) 0.033(2) Uani 1 1 d . U . . .
H24 H 0.232419 0.365615 0.939794 0.039 Uiso 1 1 calc R . . . .
C22 C 0.0145(11) 0.3159(8) 0.8869(7) 0.029(2) Uani 1 1 d . U . . .
H22 H -0.057076 0.331152 0.886773 0.035 Uiso 1 1 calc R . . . .
C23 C 0.0818(11) 0.3584(8) 0.9203(7) 0.029(2) Uani 1 1 d . U . . .
H23 H 0.056973 0.402214 0.944690 0.035 Uiso 1 1 calc R . . . .
C43 C 0.5991(10) 0.1556(9) 0.6772(7) 0.027(2) Uani 1 1 d . U . . .
C41 C 0.5534(12) 0.3214(10) 0.6541(8) 0.038(3) Uani 1 1 d . U . . .
C36 C 0.7997(10) 0.1922(8) 0.5739(7) 0.0243(18) Uani 1 1 d . U . . .
C40 C 0.7927(11) 0.2976(9) 0.6419(7) 0.028(2) Uani 1 1 d . U . . .
H40 H 0.754257 0.336659 0.665218 0.034 Uiso 1 1 calc R . . . .
C37 C 0.9052(10) 0.1865(8) 0.5758(7) 0.026(2) Uani 1 1 d . U . . .
H37 H 0.943803 0.149695 0.550545 0.031 Uiso 1 1 calc R . . . .
C35 C 0.7390(10) 0.1445(8) 0.5331(7) 0.0242(18) Uani 1 1 d . U . . .
C31 C 0.5759(11) 0.1184(9) 0.5004(7) 0.030(2) Uani 1 1 d . U . . .
H31 H 0.503519 0.128757 0.503147 0.036 Uiso 1 1 calc R . . . .
C32 C 0.6146(11) 0.0652(9) 0.4565(7) 0.029(2) Uani 1 1 d . U . . .
H32 H 0.569927 0.040158 0.429297 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7181(12) 0.0497(9) 0.4534(7) 0.032(2) Uani 1 1 d . U . . .
H33 H 0.746672 0.011872 0.424997 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5483(11) 0.8661(9) 1.0179(7) 0.029(2) Uani 1 1 d . U . . .
C13 C 0.4577(11) 0.7462(9) 1.0958(8) 0.031(2) Uani 1 1 d . U . . .
C12 C 0.3536(11) 0.8807(9) 1.0388(7) 0.030(2) Uani 1 1 d . U . . .
C14 C 0.5682(10) 0.6472(9) 0.9565(7) 0.028(2) Uani 1 1 d . U . . .
C15 C 0.6162(11) 0.5708(9) 0.9349(8) 0.035(3) Uani 1 1 d . U . . .
H15A H 0.598155 0.570763 0.887845 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.591931 0.518354 0.963456 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.690988 0.571639 0.938677 0.052 Uiso 1 1 calc GR . . . .
C1 C 0.2793(10) 0.6668(8) 1.0393(8) 0.030(2) Uani 1 1 d . U . . .
H1 H 0.295543 0.664592 1.085434 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1865(10) 0.6122(9) 0.9574(8) 0.031(2) Uani 1 1 d . U . . .
H3 H 0.140702 0.572060 0.945721 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2301(10) 0.6720(8) 0.9080(8) 0.032(2) Uani 1 1 d . U . . .
H4 H 0.212581 0.675162 0.862037 0.039 Uiso 1 1 calc R . . . .
C5 C 0.3002(10) 0.7280(8) 0.9263(7) 0.0270(18) Uani 1 1 d . U . . .
C6 C 0.3522(10) 0.7947(8) 0.8800(7) 0.0262(18) Uani 1 1 d . U . . .
C10 C 0.4621(10) 0.9077(8) 0.8693(7) 0.0256(19) Uani 1 1 d . U . . .
H10 H 0.502543 0.944279 0.890058 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4557(10) 0.9219(9) 0.8001(7) 0.028(2) Uani 1 1 d . U . . .
H9 H 0.492333 0.966775 0.773486 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3964(10) 0.8710(9) 0.7703(7) 0.030(2) Uani 1 1 d . U . . .
H8 H 0.391786 0.879522 0.722574 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3422(10) 0.8060(8) 0.8102(7) 0.027(2) Uani 1 1 d . U . . .
H7 H 0.299566 0.770291 0.790196 0.033 Uiso 1 1 calc R . . . .
C2 C 0.2092(10) 0.6112(9) 1.0219(8) 0.032(2) Uani 1 1 d . U . . .
H2 H 0.176911 0.571965 1.056313 0.039 Uiso 1 1 calc R . . . .
C19 C -0.1199(11) 0.2014(9) 0.8248(7) 0.031(2) Uani 1 1 d . U . . .
H19 H -0.154837 0.243775 0.846761 0.037 Uiso 1 1 calc R . . . .
C18 C -0.1734(11) 0.1427(9) 0.7962(7) 0.030(2) Uani 1 1 d . U . . .
H18 H -0.246324 0.144247 0.798566 0.036 Uiso 1 1 calc R . . . .
C39 C 0.8994(10) 0.2926(9) 0.6454(7) 0.028(2) Uani 1 1 d . U . . .
H39 H 0.933319 0.329939 0.669381 0.033 Uiso 1 1 calc R . . . .
C38 C 0.9539(11) 0.2356(9) 0.6153(7) 0.029(2) Uani 1 1 d . U . . .
H38 H 1.026245 0.228611 0.620903 0.035 Uiso 1 1 calc R . . . .
C44 C 0.5979(12) 0.3751(10) 0.4709(8) 0.040(3) Uani 1 1 d . U . . .
C45 C 0.6096(14) 0.4355(11) 0.4069(9) 0.052(4) Uani 1 1 d . U . . .
H45A H 0.579233 0.411575 0.370369 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.682768 0.443500 0.397378 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.574576 0.491850 0.410186 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.7805(11) 0.0887(8) 0.4912(7) 0.027(2) Uani 1 1 d . U . . .
H34 H 0.852872 0.077969 0.489082 0.032 Uiso 1 1 calc R . . . .
C46 C 0.6146(13) 0.5146(11) 0.1521(9) 0.045(4) Uani 1 1 d . U . . .
C47 C 0.6219(13) 0.5141(11) 0.2236(9) 0.049(4) Uani 1 1 d . U . . .
H47A H 0.641132 0.571407 0.231078 0.073 Uiso 1 1 calc GR . . . .
H47B H 0.674273 0.469647 0.242976 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.555374 0.500860 0.245190 0.073 Uiso 1 1 calc GR . . . .
C48 C 1.008(2) 0.8739(16) 0.9935(11) 0.068(6) Uani 1 1 d . U . . .
C49 C 0.914(2) 0.9209(17) 0.9661(13) 0.098(7) Uani 1 1 d . U . . .
H49A H 0.930601 0.976244 0.938023 0.148 Uiso 1 1 calc GR . . . .
H49B H 0.868529 0.932304 1.003252 0.148 Uiso 1 1 calc GR . . . .
H49C H 0.878926 0.885518 0.938670 0.148 Uiso 1 1 calc GR . . . .
C42 C 0.4552(12) 0.2223(11) 0.6011(8) 0.040(3) Uani 1 1 d . U . . .
O48 O 0.3727(10) 0.2024(14) 0.6056(9) 0.108(6) Uani 1 1 d . 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
W5 O26 2.445(7) . ?
W5 O19 1.924(8) . ?
W5 O16 1.678(8) . ?
W5 O17 1.889(8) . ?
W5 O14 1.903(8) . ?
W5 O25 1.931(8) . ?
W7 O22 1.923(8) . ?
W7 O21 1.692(8) . ?
W7 O19 1.885(8) . ?
W7 O20 1.901(8) . ?
W7 O36 2.455(8) . ?
W7 O23 1.927(8) . ?
W3 O29 1.888(8) . ?
W3 O26 2.444(7) . ?
W3 O13 1.901(8) . ?
W3 O12 1.688(8) . ?
W3 O14 1.932(8) . ?
W3 O27 1.904(8) . ?
W11 O40 1.932(8) . ?
W11 O38 2.435(8) . ?
W11 O4 1.892(8) . ?
W11 O35 1.930(8) . ?
W11 O11 1.931(8) . ?
W11 O39 1.693(8) . ?
W9 O34 1.695(8) . ?
W9 O22 1.916(8) . ?
W9 O37 1.917(8) . ?
W9 O36 2.435(7) . ?
W9 O31 1.896(8) . ?
W9 O32 1.897(8) . ?
W4 O38 2.428(7) . ?
W4 O13 1.892(8) . ?
W4 O8 1.910(8) . ?
W4 O10 1.691(8) . ?
W4 O15 1.927(8) . ?
W4 O11 1.910(8) . ?
W1 O6 2.425(7) . ?
W1 O28 1.892(8) . ?
W1 O31 1.910(8) . ?
W1 O5 1.923(8) . ?
W1 O9 1.920(8) . ?
W1 O30 1.691(8) . ?
W10 O4 1.909(8) . ?
W10 O2 1.901(8) . ?
W10 O6 2.440(7) . ?
W10 O5 1.902(8) . ?
W10 O1 1.678(8) . ?
W10 O3 1.952(8) . ?
W2 O29 1.928(8) . ?
W2 O8 1.890(8) . ?
W2 O6 2.436(7) . ?
W2 O9 1.921(8) . ?
W2 O7 1.713(8) . ?
W2 O3 1.892(8) . ?
W6 O40 1.902(8) . ?
W6 O38 2.455(7) . ?
W6 O18 1.696(8) . ?
W6 O17 1.916(8) . ?
W6 O20 1.892(8) . ?
W6 O15 1.935(8) . ?
W12 O26 2.428(8) . ?
W12 O37 1.890(8) . ?
W12 O28 1.924(8) . ?
W12 O27 1.928(8) . ?
W12 O25 1.895(8) . ?
W12 O24 1.692(8) . ?
W8 O2 1.898(8) . ?
W8 O35 1.883(8) . ?
W8 O36 2.457(7) . ?
W8 O23 1.908(8) . ?
W8 O33 1.687(8) . ?
W8 O32 1.917(8) . ?
P1 O38 1.533(7) . ?
P1 O26 1.528(7) . ?
P1 O6 1.544(7) . ?
P1 O36 1.525(7) . ?
O49 C43 1.145(17) . ?
O46 C28 1.157(16) . ?
O45 C27 1.139(15) . ?
O44 C26 1.130(16) . ?
O41 C11 1.120(16) . ?
O42 C12 1.135(16) . ?
O43 C13 1.151(17) . ?
O47 C41 1.158(18) . ?
N6 Mn2 2.017(11) . ?
N6 C29 1.136(17) . ?
N4 Mn2 2.032(10) . ?
N4 C16 1.346(16) . ?
N4 C20 1.343(15) . ?
N5 Mn2 2.053(10) . ?
N5 C21 1.340(17) . ?
N5 C25 1.347(16) . ?
N3 Mn1 2.014(11) . ?
N3 C14 1.138(16) . ?
N2 Mn1 2.057(10) . ?
N2 C6 1.333(16) . ?
N2 C10 1.350(15) . ?
N1 Mn1 2.031(10) . ?
N1 C1 1.333(16) . ?
N1 C5 1.352(17) . ?
N9 Mn3 1.999(13) . ?
N9 C44 1.116(19) . ?
N10 C46 1.12(2) . ?
N7 Mn3 2.047(10) . ?
N7 C35 1.347(16) . ?
N7 C31 1.348(17) . ?
N8 Mn3 2.020(10) . ?
N8 C36 1.352(16) . ?
N8 C40 1.354(17) . ?
N11 C48 1.12(3) . ?
Mn1 C11 1.840(14) . ?
Mn1 C13 1.801(15) . ?
Mn1 C12 1.826(14) . ?
Mn2 C28 1.798(14) . ?
Mn2 C27 1.823(13) . ?
Mn2 C26 1.830(15) . ?
Mn3 C43 1.801(15) . ?
Mn3 C41 1.815(15) . ?
Mn3 C42 1.776(16) . ?
C29 C30 1.450(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.374(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(19) . ?
C20 C21 1.488(17) . ?
C20 C19 1.395(19) . ?
C21 C22 1.400(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.37(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(19) . ?
C23 H23 0.9500 . ?
C36 C37 1.373(18) . ?
C36 C35 1.470(18) . ?
C40 H40 0.9500 . ?
C40 C39 1.390(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(19) . ?
C35 C34 1.397(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(19) . ?
C14 C15 1.446(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.385(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(19) . ?
C3 C2 1.33(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(19) . ?
C5 C6 1.460(18) . ?
C6 C7 1.395(19) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.36(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(19) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.390(19) . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.331(19) . ?
C38 H38 0.9500 . ?
C44 C45 1.47(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C34 H34 0.9500 . ?
C46 C47 1.44(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.46(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 O48 1.133(19) . ?

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
O19 W5 O26 83.1(3) . . ?
O19 W5 O25 86.9(3) . . ?
O16 W5 O26 168.6(4) . . ?
O16 W5 O19 105.0(4) . . ?
O16 W5 O17 103.5(4) . . ?
O16 W5 O14 100.4(4) . . ?
O16 W5 O25 100.9(4) . . ?
O17 W5 O26 85.0(3) . . ?
O17 W5 O19 85.6(3) . . ?
O17 W5 O14 89.9(3) . . ?
O17 W5 O25 155.6(3) . . ?
O14 W5 O26 71.6(3) . . ?
O14 W5 O19 154.6(3) . . ?
O14 W5 O25 87.0(3) . . ?
O25 W5 O26 71.1(3) . . ?
O22 W7 O36 71.6(3) . . ?
O22 W7 O23 86.7(3) . . ?
O21 W7 O22 100.4(4) . . ?
O21 W7 O19 104.4(4) . . ?
O21 W7 O20 104.4(4) . . ?
O21 W7 O36 168.7(3) . . ?
O21 W7 O23 100.7(4) . . ?
O19 W7 O22 89.3(3) . . ?
O19 W7 O20 85.4(3) . . ?
O19 W7 O36 83.9(3) . . ?
O19 W7 O23 154.9(3) . . ?
O20 W7 O22 155.2(3) . . ?
O20 W7 O36 83.7(3) . . ?
O20 W7 O23 87.9(3) . . ?
O23 W7 O36 71.4(3) . . ?
O29 W3 O26 84.9(3) . . ?
O29 W3 O13 86.7(3) . . ?
O29 W3 O14 155.8(3) . . ?
O29 W3 O27 90.1(3) . . ?
O13 W3 O26 83.0(3) . . ?
O13 W3 O14 86.6(3) . . ?
O13 W3 O27 155.0(3) . . ?
O12 W3 O29 102.9(4) . . ?
O12 W3 O26 170.5(3) . . ?
O12 W3 O13 102.6(4) . . ?
O12 W3 O14 101.2(4) . . ?
O12 W3 O27 102.2(4) . . ?
O14 W3 O26 71.2(3) . . ?
O27 W3 O26 72.1(3) . . ?
O27 W3 O14 86.3(3) . . ?
O40 W11 O38 72.1(3) . . ?
O4 W11 O40 155.2(3) . . ?
O4 W11 O38 83.4(3) . . ?
O4 W11 O35 85.6(3) . . ?
O4 W11 O11 89.6(3) . . ?
O35 W11 O40 87.9(3) . . ?
O35 W11 O38 84.2(3) . . ?
O35 W11 O11 156.5(3) . . ?
O11 W11 O40 86.9(3) . . ?
O11 W11 O38 72.4(3) . . ?
O39 W11 O40 102.5(4) . . ?
O39 W11 O38 170.4(3) . . ?
O39 W11 O4 102.3(4) . . ?
O39 W11 O35 103.8(4) . . ?
O39 W11 O11 99.7(4) . . ?
O34 W9 O22 102.1(4) . . ?
O34 W9 O37 102.8(4) . . ?
O34 W9 O36 171.8(4) . . ?
O34 W9 O31 102.8(4) . . ?
O34 W9 O32 102.6(4) . . ?
O22 W9 O37 87.5(3) . . ?
O22 W9 O36 72.2(3) . . ?
O37 W9 O36 83.2(3) . . ?
O31 W9 O22 155.0(3) . . ?
O31 W9 O37 84.6(3) . . ?
O31 W9 O36 83.2(3) . . ?
O31 W9 O32 89.8(3) . . ?
O32 W9 O22 87.2(3) . . ?
O32 W9 O37 154.5(3) . . ?
O32 W9 O36 71.5(3) . . ?
O13 W4 O38 84.1(3) . . ?
O13 W4 O8 85.9(3) . . ?
O13 W4 O15 89.5(3) . . ?
O13 W4 O11 156.7(3) . . ?
O8 W4 O38 83.4(3) . . ?
O8 W4 O15 156.0(3) . . ?
O8 W4 O11 88.0(3) . . ?
O10 W4 O38 171.7(3) . . ?
O10 W4 O13 102.2(4) . . ?
O10 W4 O8 102.3(4) . . ?
O10 W4 O15 101.6(4) . . ?
O10 W4 O11 101.1(4) . . ?
O15 W4 O38 72.7(3) . . ?
O11 W4 O38 72.9(3) . . ?
O11 W4 O15 87.0(3) . . ?
O28 W1 O6 84.3(3) . . ?
O28 W1 O31 85.8(3) . . ?
O28 W1 O5 155.6(3) . . ?
O28 W1 O9 88.9(3) . . ?
O31 W1 O6 83.5(3) . . ?
O31 W1 O5 87.9(3) . . ?
O31 W1 O9 155.5(3) . . ?
O5 W1 O6 71.6(3) . . ?
O9 W1 O6 72.1(3) . . ?
O9 W1 O5 87.1(4) . . ?
O30 W1 O6 169.3(3) . . ?
O30 W1 O28 104.0(4) . . ?
O30 W1 O31 103.7(4) . . ?
O30 W1 O5 100.4(4) . . ?
O30 W1 O9 100.8(4) . . ?
O4 W10 O6 82.8(3) . . ?
O4 W10 O3 87.7(3) . . ?
O2 W10 O4 85.3(3) . . ?
O2 W10 O6 84.2(3) . . ?
O2 W10 O5 89.9(4) . . ?
O2 W10 O3 155.7(3) . . ?
O5 W10 O4 154.2(3) . . ?
O5 W10 O6 71.6(3) . . ?
O5 W10 O3 86.3(4) . . ?
O1 W10 O4 102.8(4) . . ?
O1 W10 O2 103.8(4) . . ?
O1 W10 O6 170.5(4) . . ?
O1 W10 O5 103.0(4) . . ?
O1 W10 O3 100.4(4) . . ?
O3 W10 O6 71.8(3) . . ?
O29 W2 O6 83.8(3) . . ?
O8 W2 O29 86.1(3) . . ?
O8 W2 O6 83.4(3) . . ?
O8 W2 O9 154.9(3) . . ?
O8 W2 O3 89.8(3) . . ?
O9 W2 O29 86.7(3) . . ?
O9 W2 O6 71.9(3) . . ?
O7 W2 O29 102.4(4) . . ?
O7 W2 O8 103.6(4) . . ?
O7 W2 O6 170.8(3) . . ?
O7 W2 O9 101.4(4) . . ?
O7 W2 O3 101.1(4) . . ?
O3 W2 O29 156.5(3) . . ?
O3 W2 O6 72.8(3) . . ?
O3 W2 O9 87.3(4) . . ?
O40 W6 O38 72.1(3) . . ?
O40 W6 O17 155.7(3) . . ?
O40 W6 O15 87.4(3) . . ?
O18 W6 O40 100.7(4) . . ?
O18 W6 O38 170.0(3) . . ?
O18 W6 O17 103.6(4) . . ?
O18 W6 O20 103.6(4) . . ?
O18 W6 O15 101.2(4) . . ?
O17 W6 O38 83.6(3) . . ?
O17 W6 O15 87.1(3) . . ?
O20 W6 O40 89.6(3) . . ?
O20 W6 O38 83.6(3) . . ?
O20 W6 O17 85.6(3) . . ?
O20 W6 O15 155.1(3) . . ?
O15 W6 O38 71.9(3) . . ?
O37 W12 O26 84.5(3) . . ?
O37 W12 O28 85.8(3) . . ?
O37 W12 O27 156.2(3) . . ?
O37 W12 O25 89.9(3) . . ?
O28 W12 O26 83.8(3) . . ?
O28 W12 O27 87.6(3) . . ?
O27 W12 O26 72.1(3) . . ?
O25 W12 O26 72.1(3) . . ?
O25 W12 O28 155.7(3) . . ?
O25 W12 O27 86.8(3) . . ?
O24 W12 O26 171.3(3) . . ?
O24 W12 O37 101.7(4) . . ?
O24 W12 O28 102.6(4) . . ?
O24 W12 O27 102.1(4) . . ?
O24 W12 O25 101.6(4) . . ?
O2 W8 O36 82.8(3) . . ?
O2 W8 O23 154.2(3) . . ?
O2 W8 O32 87.9(3) . . ?
O35 W8 O2 85.6(3) . . ?
O35 W8 O36 84.3(3) . . ?
O35 W8 O23 89.2(3) . . ?
O35 W8 O32 154.8(3) . . ?
O23 W8 O36 71.6(3) . . ?
O23 W8 O32 86.1(3) . . ?
O33 W8 O2 103.8(4) . . ?
O33 W8 O35 102.9(4) . . ?
O33 W8 O36 170.4(4) . . ?
O33 W8 O23 102.0(4) . . ?
O33 W8 O32 102.3(4) . . ?
O32 W8 O36 70.7(3) . . ?
O38 P1 O6 109.4(4) . . ?
O26 P1 O38 109.0(4) . . ?
O26 P1 O6 109.2(4) . . ?
O36 P1 O38 109.8(4) . . ?
O36 P1 O26 110.0(4) . . ?
O36 P1 O6 109.4(4) . . ?
W6 O40 W11 126.7(4) . . ?
W11 O38 W6 89.0(2) . . ?
W4 O38 W11 89.2(2) . . ?
W4 O38 W6 89.5(2) . . ?
P1 O38 W11 125.7(4) . . ?
P1 O38 W4 125.8(4) . . ?
P1 O38 W6 125.9(4) . . ?
W9 O22 W7 126.9(4) . . ?
W11 O4 W10 152.1(5) . . ?
W3 O29 W2 150.0(5) . . ?
W3 O26 W5 89.4(2) . . ?
W12 O26 W5 89.4(2) . . ?
W12 O26 W3 89.3(2) . . ?
P1 O26 W5 125.7(4) . . ?
P1 O26 W3 125.9(4) . . ?
P1 O26 W12 125.6(4) . . ?
W12 O37 W9 152.1(4) . . ?
W8 O2 W10 152.4(4) . . ?
W4 O13 W3 151.3(4) . . ?
W2 O8 W4 151.8(4) . . ?
W7 O19 W5 151.7(5) . . ?
W1 O6 W10 89.5(2) . . ?
W1 O6 W2 89.6(2) . . ?
W2 O6 W10 89.3(2) . . ?
P1 O6 W1 125.5(4) . . ?
P1 O6 W10 125.2(4) . . ?
P1 O6 W2 126.2(4) . . ?
W8 O35 W11 150.8(5) . . ?
W5 O17 W6 150.8(4) . . ?
W6 O20 W7 152.2(5) . . ?
W1 O28 W12 150.3(5) . . ?
W7 O36 W8 89.1(2) . . ?
W9 O36 W7 89.2(2) . . ?
W9 O36 W8 89.2(2) . . ?
P1 O36 W7 125.1(4) . . ?
P1 O36 W9 126.5(4) . . ?
P1 O36 W8 126.0(4) . . ?
W8 O23 W7 127.9(4) . . ?
W5 O14 W3 127.6(4) . . ?
W3 O27 W12 126.6(4) . . ?
W4 O15 W6 125.8(4) . . ?
W9 O31 W1 152.5(4) . . ?
W4 O11 W11 125.5(4) . . ?
W10 O5 W1 127.2(4) . . ?
W1 O9 W2 126.2(4) . . ?
W12 O25 W5 127.3(4) . . ?
W2 O3 W10 126.1(4) . . ?
W9 O32 W8 128.5(4) . . ?
C29 N6 Mn2 175.6(11) . . ?
C16 N4 Mn2 126.5(8) . . ?
C20 N4 Mn2 116.9(8) . . ?
C20 N4 C16 116.6(11) . . ?
C21 N5 Mn2 115.6(8) . . ?
C21 N5 C25 118.3(11) . . ?
C25 N5 Mn2 126.0(9) . . ?
C14 N3 Mn1 173.8(11) . . ?
C6 N2 Mn1 114.2(8) . . ?
C6 N2 C10 119.2(12) . . ?
C10 N2 Mn1 125.7(9) . . ?
C1 N1 Mn1 124.4(10) . . ?
C1 N1 C5 120.1(12) . . ?
C5 N1 Mn1 115.2(8) . . ?
C44 N9 Mn3 172.4(13) . . ?
C35 N7 Mn3 114.9(8) . . ?
C35 N7 C31 118.5(11) . . ?
C31 N7 Mn3 126.4(9) . . ?
C36 N8 Mn3 116.2(8) . . ?
C36 N8 C40 117.7(11) . . ?
C40 N8 Mn3 125.7(8) . . ?
N3 Mn1 N2 84.4(4) . . ?
N3 Mn1 N1 82.3(4) . . ?
N1 Mn1 N2 78.9(4) . . ?
C11 Mn1 N3 94.5(5) . . ?
C11 Mn1 N2 97.1(5) . . ?
C11 Mn1 N1 175.0(5) . . ?
C13 Mn1 N3 91.3(6) . . ?
C13 Mn1 N2 172.8(5) . . ?
C13 Mn1 N1 94.8(5) . . ?
C13 Mn1 C11 89.0(6) . . ?
C13 Mn1 C12 88.9(6) . . ?
C12 Mn1 N3 176.5(5) . . ?
C12 Mn1 N2 95.0(5) . . ?
C12 Mn1 N1 94.2(5) . . ?
C12 Mn1 C11 89.0(6) . . ?
N6 Mn2 N4 88.6(4) . . ?
N6 Mn2 N5 85.0(4) . . ?
N4 Mn2 N5 78.6(4) . . ?
C28 Mn2 N6 90.3(6) . . ?
C28 Mn2 N4 175.6(5) . . ?
C28 Mn2 N5 97.1(5) . . ?
C28 Mn2 C27 89.0(6) . . ?
C28 Mn2 C26 87.9(6) . . ?
C27 Mn2 N6 91.5(5) . . ?
C27 Mn2 N4 95.2(5) . . ?
C27 Mn2 N5 173.0(5) . . ?
C27 Mn2 C26 89.3(6) . . ?
C26 Mn2 N6 178.0(5) . . ?
C26 Mn2 N4 93.1(5) . . ?
C26 Mn2 N5 94.3(5) . . ?
N9 Mn3 N7 84.1(4) . . ?
N9 Mn3 N8 87.2(5) . . ?
N8 Mn3 N7 79.2(4) . . ?
C43 Mn3 N9 175.4(6) . . ?
C43 Mn3 N7 93.6(5) . . ?
C43 Mn3 N8 88.5(5) . . ?
C43 Mn3 C41 91.3(6) . . ?
C41 Mn3 N9 90.7(6) . . ?
C41 Mn3 N7 174.0(6) . . ?
C41 Mn3 N8 97.6(6) . . ?
C42 Mn3 N9 95.4(6) . . ?
C42 Mn3 N7 97.3(6) . . ?
C42 Mn3 N8 175.4(6) . . ?
C42 Mn3 C43 88.9(7) . . ?
C42 Mn3 C41 86.2(7) . . ?
N6 C29 C30 177.9(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O46 C28 Mn2 177.9(14) . . ?
O45 C27 Mn2 178.5(13) . . ?
O44 C26 Mn2 176.4(12) . . ?
N4 C16 H16 118.0 . . ?
N4 C16 C17 124.0(12) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(13) . . ?
C18 C17 H17 120.8 . . ?
N4 C20 C21 113.6(12) . . ?
N4 C20 C19 123.4(12) . . ?
C19 C20 C21 122.8(12) . . ?
N5 C21 C20 114.7(11) . . ?
N5 C21 C22 122.3(12) . . ?
C22 C21 C20 122.9(13) . . ?
N5 C25 H25 119.0 . . ?
N5 C25 C24 121.9(13) . . ?
C24 C25 H25 119.0 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(13) . . ?
C23 C24 H24 120.2 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(14) . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.0(13) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
O49 C43 Mn3 177.3(12) . . ?
O47 C41 Mn3 179.0(16) . . ?
N8 C36 C37 122.5(12) . . ?
N8 C36 C35 113.7(12) . . ?
C37 C36 C35 123.7(12) . . ?
N8 C40 H40 119.4 . . ?
N8 C40 C39 121.2(12) . . ?
C39 C40 H40 119.4 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.4(13) . . ?
C38 C37 H37 120.8 . . ?
N7 C35 C36 115.3(11) . . ?
N7 C35 C34 120.0(12) . . ?
C34 C35 C36 124.7(12) . . ?
N7 C31 H31 118.6 . . ?
N7 C31 C32 122.9(13) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(13) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(14) . . ?
C34 C33 H33 120.2 . . ?
O41 C11 Mn1 175.3(13) . . ?
O43 C13 Mn1 178.7(15) . . ?
O42 C12 Mn1 176.6(13) . . ?
N3 C14 C15 175.7(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.5(14) . . ?
C2 C1 H1 119.7 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(14) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(14) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.0(12) . . ?
N1 C5 C6 114.4(12) . . ?
C4 C5 C6 125.6(13) . . ?
N2 C6 C5 115.7(12) . . ?
N2 C6 C7 121.4(12) . . ?
C7 C6 C5 122.9(13) . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C9 122.1(13) . . ?
C9 C10 H10 119.0 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.1(13) . . ?
C8 C9 H9 120.4 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.7(14) . . ?
C7 C8 H8 120.1 . . ?
C6 C7 C8 118.4(13) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(13) . . ?
C3 C2 H2 119.6 . . ?
C20 C19 H19 121.3 . . ?
C18 C19 C20 117.4(13) . . ?
C18 C19 H19 121.3 . . ?
C17 C18 C19 120.1(14) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(13) . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(14) . . ?
C39 C38 H38 120.0 . . ?
N9 C44 C45 179.3(18) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(14) . . ?
C33 C34 H34 119.8 . . ?
N10 C46 C47 178(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C48 C49 174(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O48 C42 Mn3 171.3(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30A O48 0.98 2.65 3.30(2) 124.2 . yes
C30 H30B O5 0.98 2.60 3.138(17) 115.0 1_455 yes
C16 H16 O13 0.95 2.53 3.240(15) 131.6 1_445 yes
C40 H40 O32 0.95 2.48 3.235(15) 136.6 . yes
C37 H37 O10 0.95 2.44 3.053(16) 121.8 1_545 yes
C15 H15A O22 0.98 2.62 3.521(17) 152.1 . yes
C15 H15C O25 0.98 2.57 3.256(16) 127.0 . yes
C1 H1 O34 0.95 2.52 3.341(17) 145.1 2_667 yes
C2 H2 O24 0.95 2.54 3.284(15) 134.9 2_667 yes
C19 H19 O34 0.95 2.65 3.337(17) 129.7 1_455 yes
C45 H45A O23 0.98 2.63 3.298(19) 125.8 2_666 yes
C47 H47B O9 0.98 2.52 3.47(2) 164.0 2_766 yes
C49 H49B O44 0.98 2.54 3.48(2) 160.8 2_667 yes
C49 H49C O14 0.98 2.26 3.10(2) 143.7 . yes

_olex2_submission_special_instructions 'No special instructions were received'
