# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Co-(PhP)2Mo5
_database_code_depnum_ccdc_archive 'CCDC 1854583'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 Co2 Mo5 N16 O21 P2,H2O'
_chemical_formula_sum            'C36 H36 Co2 Mo5 N16 O22 P2'
_chemical_formula_weight         1704.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.003(3)
_cell_length_b                   11.928(3)
_cell_length_c                   20.713(5)
_cell_angle_alpha                88.331(4)
_cell_angle_beta                 85.495(4)
_cell_angle_gamma                81.207(4)
_cell_volume                     2678.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6440
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.16

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.890
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13853
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9343
_reflns_number_gt                7783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2005)'
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+4.5894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9343
_refine_ls_number_parameters     743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.06414(3) 0.20440(3) 0.27115(2) 0.02515(9) Uani 1 1 d . . . . .
Mo2 Mo 0.49053(3) 0.40597(3) 0.28793(2) 0.02516(9) Uani 1 1 d . . . . .
Mo3 Mo 0.26939(3) 0.29884(3) 0.38213(2) 0.02555(10) Uani 1 1 d . . . . .
Mo4 Mo 0.22838(3) 0.18551(3) 0.12624(2) 0.02110(9) Uani 1 1 d . . . . .
Mo5 Mo 0.47624(3) 0.32279(3) 0.13470(2) 0.02194(9) Uani 1 1 d . . . . .
Co1 Co 0.15641(5) 0.26553(5) -0.03466(3) 0.02616(14) Uani 1 1 d . . . . .
Co2 Co 0.25507(5) 0.20159(5) 0.54585(3) 0.02758(14) Uani 1 1 d . . . . .
P1 P 0.20486(9) 0.42473(9) 0.22878(5) 0.0190(2) Uani 1 1 d . . . . .
P2 P 0.39742(9) 0.14180(9) 0.25806(5) 0.0196(2) Uani 1 1 d . . . . .
O1 O 0.2647(2) 0.3693(2) 0.16591(13) 0.0211(6) Uani 1 1 d . . . . .
O2 O 0.4861(2) 0.4343(2) 0.19606(14) 0.0248(6) Uani 1 1 d . . . . .
O3 O 0.1376(3) 0.2496(2) 0.34651(14) 0.0288(7) Uani 1 1 d . . . . .
O4 O 0.2303(3) 0.0516(3) 0.10300(16) 0.0352(8) Uani 1 1 d . . . . .
O5 O 0.4466(3) 0.4058(3) 0.06851(15) 0.0343(7) Uani 1 1 d . . . . .
O6 O 0.2882(3) 0.2126(3) 0.45035(14) 0.0359(8) Uani 1 1 d . . . . .
O7 O 0.4725(2) 0.2345(2) 0.23438(13) 0.0235(6) Uani 1 1 d . . . . .
O8 O 0.4324(3) 0.3332(2) 0.36823(14) 0.0279(7) Uani 1 1 d . . . . .
O9 O 0.0763(2) 0.2097(2) 0.17730(14) 0.0273(7) Uani 1 1 d . . . . .
O10 O 0.4010(2) 0.1911(2) 0.11479(13) 0.0228(6) Uani 1 1 d . . . . .
O11 O 0.2757(2) 0.1518(2) 0.22556(13) 0.0235(6) Uani 1 1 d . . . . .
O12 O 0.2908(2) 0.3968(2) 0.28401(13) 0.0231(6) Uani 1 1 d . . . . .
O13 O 0.6420(3) 0.3568(3) 0.29313(16) 0.0387(8) Uani 1 1 d . . . . .
O14 O 0.6258(3) 0.2608(3) 0.11919(16) 0.0332(7) Uani 1 1 d . . . . .
O15 O 0.3678(2) 0.1468(2) 0.33051(13) 0.0245(6) Uani 1 1 d . . . . .
O16 O 0.0836(2) 0.3856(2) 0.24819(13) 0.0220(6) Uani 1 1 d . . . . .
O17 O 0.1782(3) 0.2681(2) 0.05940(14) 0.0284(7) Uani 1 1 d . . . . .
O18 O 0.0759(3) 0.0637(3) 0.28713(17) 0.0438(9) Uani 1 1 d . . . . .
O19 O 0.4732(3) 0.5416(3) 0.31227(17) 0.0422(8) Uani 1 1 d . . . . .
O20 O -0.0870(3) 0.2499(3) 0.28701(16) 0.0371(8) Uani 1 1 d . . . . .
O21 O 0.1926(3) 0.4234(3) 0.41357(16) 0.0397(8) Uani 1 1 d . . . . .
N1 N 0.1345(3) 0.1100(3) -0.06629(18) 0.0310(9) Uani 1 1 d . . . . .
N2 N 0.3438(3) 0.1889(3) -0.05044(18) 0.0280(8) Uani 1 1 d . . . . .
N3 N 0.2183(4) -0.0596(3) -0.0977(2) 0.0357(9) Uani 1 1 d . . . . .
H3A H 0.2728 -0.1177 -0.1072 0.043 Uiso 1 1 calc R U . . .
N4 N 0.4706(3) 0.0334(3) -0.07593(18) 0.0317(9) Uani 1 1 d . . . . .
H4A H 0.4969 -0.0352 -0.0876 0.038 Uiso 1 1 calc R U . . .
N5 N -0.0317(3) 0.3408(3) -0.02695(17) 0.0274(8) Uani 1 1 d . . . . .
N6 N 0.1650(3) 0.4036(3) -0.09436(18) 0.0297(8) Uani 1 1 d . . . . .
N7 N -0.1677(3) 0.4807(3) -0.05778(18) 0.0298(9) Uani 1 1 d . . . . .
H7A H -0.1994 0.5422 -0.0767 0.036 Uiso 1 1 calc R U . . .
N8 N 0.0687(4) 0.5562(3) -0.13925(19) 0.0360(9) Uani 1 1 d . . . . .
H8A H 0.0104 0.6089 -0.1494 0.043 Uiso 1 1 calc R U . . .
N9 N 0.2054(3) 0.3498(3) 0.59398(18) 0.0313(9) Uani 1 1 d . . . . .
N10 N 0.0632(3) 0.2365(3) 0.52934(19) 0.0326(9) Uani 1 1 d . . . . .
N11 N 0.0644(4) 0.4950(3) 0.61814(19) 0.0369(10) Uani 1 1 d . . . . .
H11A H -0.0050 0.5396 0.6201 0.044 Uiso 1 1 calc R U . . .
N12 N -0.0999(3) 0.3679(3) 0.53325(19) 0.0353(9) Uani 1 1 d . . . . .
H12A H -0.1486 0.4295 0.5431 0.042 Uiso 1 1 calc R U . . .
N13 N 0.4462(3) 0.1671(3) 0.5575(2) 0.0364(10) Uani 1 1 d . . . . .
N14 N 0.2653(3) 0.0443(3) 0.58719(18) 0.0296(9) Uani 1 1 d . . . . .
N15 N 0.5976(3) 0.0382(3) 0.5859(2) 0.0395(10) Uani 1 1 d . . . . .
H15A H 0.6362 -0.0252 0.5994 0.047 Uiso 1 1 calc R U . . .
N16 N 0.3846(3) -0.1107(3) 0.61557(18) 0.0324(9) Uani 1 1 d . . . . .
H16A H 0.4502 -0.1574 0.6225 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2398(4) 0.0398(4) -0.0773(2) 0.0293(10) Uani 1 1 d . . . . .
C2 C 0.3528(4) 0.0825(4) -0.0683(2) 0.0270(10) Uani 1 1 d . . . . .
C3 C 0.0432(5) 0.0508(4) -0.0812(3) 0.0409(12) Uani 1 1 d . . . . .
H3B H -0.0408 0.0782 -0.0780 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0943(5) -0.0524(4) -0.1009(3) 0.0423(12) Uani 1 1 d . . . . .
H4B H 0.0529 -0.1089 -0.1144 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4620(4) 0.2081(4) -0.0462(2) 0.0344(11) Uani 1 1 d . . . . .
H5A H 0.4848 0.2762 -0.0344 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5409(4) 0.1124(4) -0.0618(2) 0.0347(11) Uani 1 1 d . . . . .
H6A H 0.6265 0.1026 -0.0627 0.042 Uiso 1 1 calc R U . . .
C7 C -0.0490(4) 0.4347(3) -0.0629(2) 0.0234(9) Uani 1 1 d . . . . .
C8 C 0.0568(4) 0.4685(4) -0.0990(2) 0.0259(10) Uani 1 1 d . . . . .
C9 C -0.1444(4) 0.3275(4) 0.0020(2) 0.0359(11) Uani 1 1 d . . . . .
H9A H -0.1598 0.2687 0.0305 0.043 Uiso 1 1 calc R U . . .
C10 C -0.2302(4) 0.4129(4) -0.0171(2) 0.0328(11) Uani 1 1 d . . . . .
H10A H -0.3143 0.4235 -0.0051 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2487(4) 0.4540(4) -0.1332(2) 0.0369(11) Uani 1 1 d . . . . .
H11B H 0.3327 0.4275 -0.1391 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1903(4) 0.5474(4) -0.1614(2) 0.0405(12) Uani 1 1 d . . . . .
H12B H 0.2255 0.5966 -0.1903 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0895(4) 0.3967(4) 0.5878(2) 0.0275(10) Uani 1 1 d . . . . .
C14 C 0.0145(4) 0.3372(4) 0.5516(2) 0.0280(10) Uani 1 1 d . . . . .
C15 C 0.2550(4) 0.4227(4) 0.6309(2) 0.0399(12) Uani 1 1 d . . . . .
H15B H 0.3352 0.4119 0.6436 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1678(5) 0.5126(4) 0.6455(3) 0.0442(13) Uani 1 1 d . . . . .
H16B H 0.1769 0.5747 0.6698 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0240(5) 0.2027(5) 0.4946(3) 0.0472(14) Uani 1 1 d . . . . .
H17A H -0.0156 0.1344 0.4730 0.057 Uiso 1 1 calc R U . . .
C18 C -0.1248(5) 0.2834(4) 0.4961(3) 0.0444(13) Uani 1 1 d . . . . .
H18A H -0.1969 0.2814 0.4758 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4771(4) 0.0626(4) 0.5794(2) 0.0254(9) Uani 1 1 d . . . . .
C20 C 0.3809(4) -0.0045(4) 0.5939(2) 0.0257(9) Uani 1 1 d . . . . .
C21 C 0.5547(5) 0.2111(5) 0.5499(3) 0.0582(17) Uani 1 1 d . . . . .
H21A H 0.5626 0.2841 0.5350 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6483(5) 0.1319(5) 0.5674(3) 0.0623(18) Uani 1 1 d . . . . .
H22A H 0.7311 0.1401 0.5669 0.075 Uiso 1 1 calc R U . . .
C23 C 0.1935(4) -0.0364(4) 0.6077(3) 0.0402(12) Uani 1 1 d . . . . .
H23A H 0.1078 -0.0263 0.6095 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2663(4) -0.1328(4) 0.6250(3) 0.0419(13) Uani 1 1 d . . . . .
H24A H 0.2410 -0.2003 0.6402 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1761(4) 0.5754(3) 0.2182(2) 0.0258(10) Uani 1 1 d . . . . .
C32 C 0.0672(5) 0.6349(4) 0.2451(3) 0.0512(15) Uani 1 1 d . . . . .
H32A H 0.0080 0.5957 0.2658 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0453(6) 0.7520(5) 0.2414(4) 0.074(2) Uani 1 1 d . . . . .
H33A H -0.0267 0.7914 0.2614 0.089 Uiso 1 1 calc R U . . .
C34 C 0.1294(6) 0.8100(4) 0.2085(3) 0.0603(17) Uani 1 1 d . . . . .
H34A H 0.1148 0.8888 0.2059 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2336(5) 0.7521(4) 0.1800(3) 0.0515(15) Uani 1 1 d . . . . .
H35A H 0.2897 0.7917 0.1569 0.062 Uiso 1 1 calc R U . . .
C36 C 0.2589(5) 0.6355(4) 0.1844(3) 0.0395(12) Uani 1 1 d . . . . .
H36A H 0.3316 0.5973 0.1645 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4909(4) 0.0081(4) 0.2433(2) 0.0275(10) Uani 1 1 d . . . . .
C42 C 0.6180(4) 0.0038(4) 0.2364(2) 0.0401(12) Uani 1 1 d . . . . .
H42A H 0.6525 0.0704 0.2338 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6926(6) -0.0998(6) 0.2335(3) 0.0608(18) Uani 1 1 d . . . . .
H43A H 0.7777 -0.1030 0.2281 0.073 Uiso 1 1 calc R U . . .
C44 C 0.6432(7) -0.1973(6) 0.2384(3) 0.071(2) Uani 1 1 d . . . . .
H44A H 0.6947 -0.2668 0.2367 0.085 Uiso 1 1 calc R U . . .
C45 C 0.5193(8) -0.1940(5) 0.2456(3) 0.074(2) Uani 1 1 d . . . . .
H45A H 0.4866 -0.2616 0.2488 0.089 Uiso 1 1 calc R U . . .
C46 C 0.4400(5) -0.0909(4) 0.2484(3) 0.0473(14) Uani 1 1 d . . . . .
H46A H 0.3550 -0.0890 0.2535 0.057 Uiso 1 1 calc R U . . .
O1W O 0.3876(8) 0.5269(7) 0.4685(4) 0.169(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O20 1.678(3) . ?
Mo1 O18 1.689(3) . ?
Mo1 O9 1.938(3) . ?
Mo1 O3 1.940(3) . ?
Mo1 O16 2.238(3) . ?
Mo1 O11 2.438(3) . ?
Mo2 O19 1.687(3) . ?
Mo2 O13 1.691(3) . ?
Mo2 O2 1.926(3) . ?
Mo2 O8 1.961(3) . ?
Mo2 O12 2.225(3) . ?
Mo2 O7 2.397(3) . ?
Mo3 O21 1.712(3) . ?
Mo3 O6 1.730(3) . ?
Mo3 O3 1.856(3) . ?
Mo3 O8 1.899(3) . ?
Mo3 O15 2.222(3) . ?
Mo3 O12 2.328(3) . ?
Mo4 O4 1.678(3) . ?
Mo4 O17 1.751(3) . ?
Mo4 O9 1.896(3) . ?
Mo4 O10 1.906(3) . ?
Mo4 O11 2.173(3) . ?
Mo4 O1 2.462(3) . ?
Mo5 O5 1.691(3) . ?
Mo5 O14 1.708(3) . ?
Mo5 O2 1.887(3) . ?
Mo5 O10 1.953(3) . ?
Mo5 O7 2.291(3) . ?
Mo5 O1 2.352(3) . ?
Co1 O17 1.983(3) . ?
Co1 N1 2.040(4) . ?
Co1 N6 2.040(4) . ?
Co1 N5 2.122(3) . ?
Co1 N2 2.128(4) . ?
Co2 O6 1.987(3) . ?
Co2 N14 2.031(4) . ?
Co2 N9 2.034(4) . ?
Co2 N13 2.112(4) . ?
Co2 N10 2.141(4) . ?
P1 O16 1.501(3) . ?
P1 O1 1.533(3) . ?
P1 O12 1.538(3) . ?
P1 C31 1.786(4) . ?
P2 O15 1.511(3) . ?
P2 O7 1.526(3) . ?
P2 O11 1.533(3) . ?
P2 C41 1.781(4) . ?
N1 C1 1.330(5) . ?
N1 C3 1.371(6) . ?
N2 C2 1.319(5) . ?
N2 C5 1.365(6) . ?
N3 C1 1.331(5) . ?
N3 C4 1.361(6) . ?
N3 H3A 0.8600 . ?
N4 C2 1.337(5) . ?
N4 C6 1.359(6) . ?
N4 H4A 0.8600 . ?
N5 C7 1.324(5) . ?
N5 C9 1.364(6) . ?
N6 C8 1.326(5) . ?
N6 C11 1.372(6) . ?
N7 C7 1.334(5) . ?
N7 C10 1.370(6) . ?
N7 H7A 0.8600 . ?
N8 C8 1.335(5) . ?
N8 C12 1.370(6) . ?
N8 H8A 0.8600 . ?
N9 C13 1.326(5) . ?
N9 C15 1.373(6) . ?
N10 C14 1.318(5) . ?
N10 C17 1.358(6) . ?
N11 C13 1.328(5) . ?
N11 C16 1.358(6) . ?
N11 H11A 0.8600 . ?
N12 C14 1.338(5) . ?
N12 C18 1.358(6) . ?
N12 H12A 0.8600 . ?
N13 C19 1.318(5) . ?
N13 C21 1.372(6) . ?
N14 C20 1.331(5) . ?
N14 C23 1.374(6) . ?
N15 C19 1.330(5) . ?
N15 C22 1.356(6) . ?
N15 H15A 0.8600 . ?
N16 C20 1.327(5) . ?
N16 C24 1.366(6) . ?
N16 H16A 0.8600 . ?
C1 C2 1.441(6) . ?
C3 C4 1.335(7) . ?
C3 H3B 0.9300 . ?
C4 H4B 0.9300 . ?
C5 C6 1.356(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.437(6) . ?
C9 C10 1.352(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.341(7) . ?
C11 H11B 0.9300 . ?
C12 H12B 0.9300 . ?
C13 C14 1.434(6) . ?
C15 C16 1.349(7) . ?
C15 H15B 0.9300 . ?
C16 H16B 0.9300 . ?
C17 C18 1.351(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.430(6) . ?
C21 C22 1.351(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.354(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C31 C36 1.380(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.382(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.367(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.347(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.378(7) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.381(7) . ?
C41 C42 1.388(6) . ?
C42 C43 1.375(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.354(9) . ?
C43 H43A 0.9300 . ?
C44 C45 1.355(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.394(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?

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
O20 Mo1 O18 102.87(15) . . ?
O20 Mo1 O9 100.72(14) . . ?
O18 Mo1 O9 102.11(15) . . ?
O20 Mo1 O3 103.53(14) . . ?
O18 Mo1 O3 99.05(16) . . ?
O9 Mo1 O3 143.15(12) . . ?
O20 Mo1 O16 86.82(13) . . ?
O18 Mo1 O16 170.22(13) . . ?
O9 Mo1 O16 77.00(11) . . ?
O3 Mo1 O16 77.10(11) . . ?
O20 Mo1 O11 168.24(13) . . ?
O18 Mo1 O11 82.69(12) . . ?
O9 Mo1 O11 67.79(10) . . ?
O3 Mo1 O11 85.57(11) . . ?
O16 Mo1 O11 88.02(9) . . ?
O19 Mo2 O13 104.66(16) . . ?
O19 Mo2 O2 98.56(14) . . ?
O13 Mo2 O2 100.81(14) . . ?
O19 Mo2 O8 99.75(15) . . ?
O13 Mo2 O8 96.23(14) . . ?
O2 Mo2 O8 150.87(12) . . ?
O19 Mo2 O12 96.61(13) . . ?
O13 Mo2 O12 157.10(13) . . ?
O2 Mo2 O12 84.02(11) . . ?
O8 Mo2 O12 71.54(11) . . ?
O19 Mo2 O7 164.37(13) . . ?
O13 Mo2 O7 88.41(13) . . ?
O2 Mo2 O7 70.11(10) . . ?
O8 Mo2 O7 87.05(11) . . ?
O12 Mo2 O7 72.06(9) . . ?
O21 Mo3 O6 102.56(15) . . ?
O21 Mo3 O3 98.10(14) . . ?
O6 Mo3 O3 102.66(14) . . ?
O21 Mo3 O8 101.25(15) . . ?
O6 Mo3 O8 98.89(14) . . ?
O3 Mo3 O8 147.01(12) . . ?
O21 Mo3 O15 173.57(13) . . ?
O6 Mo3 O15 83.87(13) . . ?
O3 Mo3 O15 80.17(12) . . ?
O8 Mo3 O15 77.62(11) . . ?
O21 Mo3 O12 87.18(13) . . ?
O6 Mo3 O12 166.85(12) . . ?
O3 Mo3 O12 84.41(11) . . ?
O8 Mo3 O12 70.23(11) . . ?
O15 Mo3 O12 86.49(10) . . ?
O4 Mo4 O17 103.99(15) . . ?
O4 Mo4 O9 100.59(13) . . ?
O17 Mo4 O9 96.53(13) . . ?
O4 Mo4 O10 98.57(13) . . ?
O17 Mo4 O10 100.01(13) . . ?
O9 Mo4 O10 150.77(12) . . ?
O4 Mo4 O11 99.03(14) . . ?
O17 Mo4 O11 156.54(12) . . ?
O9 Mo4 O11 74.62(11) . . ?
O10 Mo4 O11 80.74(11) . . ?
O4 Mo4 O1 169.35(12) . . ?
O17 Mo4 O1 82.93(12) . . ?
O9 Mo4 O1 86.45(11) . . ?
O10 Mo4 O1 71.99(10) . . ?
O11 Mo4 O1 74.97(10) . . ?
O5 Mo5 O14 103.86(15) . . ?
O5 Mo5 O2 100.31(14) . . ?
O14 Mo5 O2 103.84(13) . . ?
O5 Mo5 O10 100.76(14) . . ?
O14 Mo5 O10 96.52(13) . . ?
O2 Mo5 O10 146.09(12) . . ?
O5 Mo5 O7 166.16(12) . . ?
O14 Mo5 O7 89.70(13) . . ?
O2 Mo5 O7 73.24(11) . . ?
O10 Mo5 O7 80.13(11) . . ?
O5 Mo5 O1 86.06(12) . . ?
O14 Mo5 O1 167.50(12) . . ?
O2 Mo5 O1 81.42(10) . . ?
O10 Mo5 O1 73.87(10) . . ?
O7 Mo5 O1 80.90(9) . . ?
O17 Co1 N1 113.52(14) . . ?
O17 Co1 N6 122.81(14) . . ?
N1 Co1 N6 123.59(15) . . ?
O17 Co1 N5 95.42(13) . . ?
N1 Co1 N5 98.51(14) . . ?
N6 Co1 N5 79.96(14) . . ?
O17 Co1 N2 89.15(13) . . ?
N1 Co1 N2 79.41(14) . . ?
N6 Co1 N2 97.75(14) . . ?
N5 Co1 N2 175.43(14) . . ?
O6 Co2 N14 117.81(14) . . ?
O6 Co2 N9 117.00(15) . . ?
N14 Co2 N9 125.12(15) . . ?
O6 Co2 N13 90.57(14) . . ?
N14 Co2 N13 80.26(14) . . ?
N9 Co2 N13 101.79(15) . . ?
O6 Co2 N10 86.82(14) . . ?
N14 Co2 N10 100.81(14) . . ?
N9 Co2 N10 79.59(14) . . ?
N13 Co2 N10 177.38(16) . . ?
O16 P1 O1 111.36(16) . . ?
O16 P1 O12 109.06(16) . . ?
O1 P1 O12 110.42(15) . . ?
O16 P1 C31 107.62(18) . . ?
O1 P1 C31 110.11(18) . . ?
O12 P1 C31 108.17(18) . . ?
O15 P2 O7 111.07(16) . . ?
O15 P2 O11 108.14(16) . . ?
O7 P2 O11 111.85(16) . . ?
O15 P2 C41 105.97(18) . . ?
O7 P2 C41 107.95(19) . . ?
O11 P2 C41 111.72(19) . . ?
P1 O1 Mo5 127.85(15) . . ?
P1 O1 Mo4 125.16(15) . . ?
Mo5 O1 Mo4 90.06(9) . . ?
Mo5 O2 Mo2 124.54(14) . . ?
Mo3 O3 Mo1 149.30(16) . . ?
Mo3 O6 Co2 145.55(19) . . ?
P2 O7 Mo5 127.64(16) . . ?
P2 O7 Mo2 127.84(16) . . ?
Mo5 O7 Mo2 92.08(10) . . ?
Mo3 O8 Mo2 122.19(14) . . ?
Mo4 O9 Mo1 123.35(15) . . ?
Mo4 O10 Mo5 123.96(14) . . ?
P2 O11 Mo4 132.90(16) . . ?
P2 O11 Mo1 129.97(16) . . ?
Mo4 O11 Mo1 93.91(10) . . ?
P1 O12 Mo2 130.98(16) . . ?
P1 O12 Mo3 132.24(16) . . ?
Mo2 O12 Mo3 95.80(10) . . ?
P2 O15 Mo3 124.30(15) . . ?
P1 O16 Mo1 123.49(15) . . ?
Mo4 O17 Co1 144.37(17) . . ?
C1 N1 C3 105.8(4) . . ?
C1 N1 Co1 113.9(3) . . ?
C3 N1 Co1 140.3(3) . . ?
C2 N2 C5 105.7(4) . . ?
C2 N2 Co1 111.6(3) . . ?
C5 N2 Co1 142.7(3) . . ?
C1 N3 C4 107.4(4) . . ?
C1 N3 H3A 126.3 . . ?
C4 N3 H3A 126.3 . . ?
C2 N4 C6 107.0(4) . . ?
C2 N4 H4A 126.5 . . ?
C6 N4 H4A 126.5 . . ?
C7 N5 C9 106.4(4) . . ?
C7 N5 Co1 111.0(3) . . ?
C9 N5 Co1 142.6(3) . . ?
C8 N6 C11 106.2(4) . . ?
C8 N6 Co1 113.4(3) . . ?
C11 N6 Co1 140.5(3) . . ?
C7 N7 C10 108.0(4) . . ?
C7 N7 H7A 126.0 . . ?
C10 N7 H7A 126.0 . . ?
C8 N8 C12 107.7(4) . . ?
C8 N8 H8A 126.2 . . ?
C12 N8 H8A 126.2 . . ?
C13 N9 C15 106.0(4) . . ?
C13 N9 Co2 113.6(3) . . ?
C15 N9 Co2 140.3(3) . . ?
C14 N10 C17 105.5(4) . . ?
C14 N10 Co2 110.4(3) . . ?
C17 N10 Co2 142.7(3) . . ?
C13 N11 C16 107.7(4) . . ?
C13 N11 H11A 126.1 . . ?
C16 N11 H11A 126.1 . . ?
C14 N12 C18 107.1(4) . . ?
C14 N12 H12A 126.5 . . ?
C18 N12 H12A 126.5 . . ?
C19 N13 C21 105.0(4) . . ?
C19 N13 Co2 110.7(3) . . ?
C21 N13 Co2 144.3(3) . . ?
C20 N14 C23 105.2(4) . . ?
C20 N14 Co2 112.7(3) . . ?
C23 N14 Co2 141.9(3) . . ?
C19 N15 C22 107.4(4) . . ?
C19 N15 H15A 126.3 . . ?
C22 N15 H15A 126.3 . . ?
C20 N16 C24 108.1(4) . . ?
C20 N16 H16A 125.9 . . ?
C24 N16 H16A 125.9 . . ?
N1 C1 N3 110.5(4) . . ?
N1 C1 C2 117.6(4) . . ?
N3 C1 C2 131.8(4) . . ?
N2 C2 N4 111.4(4) . . ?
N2 C2 C1 117.3(4) . . ?
N4 C2 C1 131.3(4) . . ?
C4 C3 N1 109.1(4) . . ?
C4 C3 H3B 125.5 . . ?
N1 C3 H3B 125.5 . . ?
C3 C4 N3 107.3(4) . . ?
C3 C4 H4B 126.4 . . ?
N3 C4 H4B 126.4 . . ?
C6 C5 N2 109.2(4) . . ?
C6 C5 H5A 125.4 . . ?
N2 C5 H5A 125.4 . . ?
C5 C6 N4 106.7(4) . . ?
C5 C6 H6A 126.7 . . ?
N4 C6 H6A 126.7 . . ?
N5 C7 N7 110.3(4) . . ?
N5 C7 C8 117.6(4) . . ?
N7 C7 C8 132.1(4) . . ?
N6 C8 N8 110.3(4) . . ?
N6 C8 C7 118.1(4) . . ?
N8 C8 C7 131.6(4) . . ?
C10 C9 N5 109.5(4) . . ?
C10 C9 H9A 125.3 . . ?
N5 C9 H9A 125.3 . . ?
C9 C10 N7 105.8(4) . . ?
C9 C10 H10A 127.1 . . ?
N7 C10 H10A 127.1 . . ?
C12 C11 N6 109.3(4) . . ?
C12 C11 H11B 125.3 . . ?
N6 C11 H11B 125.3 . . ?
C11 C12 N8 106.5(4) . . ?
C11 C12 H12B 126.7 . . ?
N8 C12 H12B 126.7 . . ?
N9 C13 N11 110.7(4) . . ?
N9 C13 C14 118.0(4) . . ?
N11 C13 C14 131.3(4) . . ?
N10 C14 N12 111.3(4) . . ?
N10 C14 C13 117.8(4) . . ?
N12 C14 C13 130.8(4) . . ?
C16 C15 N9 108.6(4) . . ?
C16 C15 H15B 125.7 . . ?
N9 C15 H15B 125.7 . . ?
C15 C16 N11 107.0(4) . . ?
C15 C16 H16B 126.5 . . ?
N11 C16 H16B 126.5 . . ?
C18 C17 N10 109.8(4) . . ?
C18 C17 H17A 125.1 . . ?
N10 C17 H17A 125.1 . . ?
C17 C18 N12 106.3(4) . . ?
C17 C18 H18A 126.8 . . ?
N12 C18 H18A 126.8 . . ?
N13 C19 N15 111.7(4) . . ?
N13 C19 C20 117.9(4) . . ?
N15 C19 C20 130.3(4) . . ?
N16 C20 N14 111.0(4) . . ?
N16 C20 C19 131.1(4) . . ?
N14 C20 C19 117.9(4) . . ?
C22 C21 N13 109.5(5) . . ?
C22 C21 H21A 125.3 . . ?
N13 C21 H21A 125.3 . . ?
C21 C22 N15 106.4(5) . . ?
C21 C22 H22A 126.8 . . ?
N15 C22 H22A 126.8 . . ?
C24 C23 N14 109.7(4) . . ?
C24 C23 H23A 125.1 . . ?
N14 C23 H23A 125.1 . . ?
C23 C24 N16 105.9(4) . . ?
C23 C24 H24A 127.1 . . ?
N16 C24 H24A 127.1 . . ?
C36 C31 C32 118.3(4) . . ?
C36 C31 P1 122.6(3) . . ?
C32 C31 P1 119.1(4) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 121.5(5) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C31 119.9(5) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C46 C41 C42 120.2(4) . . ?
C46 C41 P2 120.7(4) . . ?
C42 C41 P2 118.5(3) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C46 121.0(6) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C41 C46 C45 118.3(6) . . ?
C41 C46 H46A 120.8 . . ?
C45 C46 H46A 120.8 . . ?

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
O16 P1 O1 Mo5 -149.00(17) . . . . ?
O12 P1 O1 Mo5 -27.7(2) . . . . ?
C31 P1 O1 Mo5 91.7(2) . . . . ?
O16 P1 O1 Mo4 -25.7(2) . . . . ?
O12 P1 O1 Mo4 95.62(19) . . . . ?
C31 P1 O1 Mo4 -145.00(19) . . . . ?
O5 Mo5 O2 Mo2 168.96(17) . . . . ?
O14 Mo5 O2 Mo2 -83.84(19) . . . . ?
O10 Mo5 O2 Mo2 41.3(3) . . . . ?
O7 Mo5 O2 Mo2 1.57(15) . . . . ?
O1 Mo5 O2 Mo2 84.59(17) . . . . ?
O21 Mo3 O3 Mo1 120.9(3) . . . . ?
O6 Mo3 O3 Mo1 -134.2(3) . . . . ?
O8 Mo3 O3 Mo1 -4.6(5) . . . . ?
O15 Mo3 O3 Mo1 -52.8(3) . . . . ?
O12 Mo3 O3 Mo1 34.6(3) . . . . ?
O21 Mo3 O6 Co2 1.2(4) . . . . ?
O3 Mo3 O6 Co2 -100.2(3) . . . . ?
O8 Mo3 O6 Co2 104.9(3) . . . . ?
O15 Mo3 O6 Co2 -178.7(3) . . . . ?
O12 Mo3 O6 Co2 138.2(4) . . . . ?
O15 P2 O7 Mo5 -151.14(17) . . . . ?
O11 P2 O7 Mo5 -30.2(2) . . . . ?
C41 P2 O7 Mo5 93.1(2) . . . . ?
O15 P2 O7 Mo2 -20.1(2) . . . . ?
O11 P2 O7 Mo2 100.9(2) . . . . ?
C41 P2 O7 Mo2 -135.8(2) . . . . ?
O21 Mo3 O8 Mo2 -87.23(19) . . . . ?
O6 Mo3 O8 Mo2 167.96(18) . . . . ?
O3 Mo3 O8 Mo2 37.5(3) . . . . ?
O15 Mo3 O8 Mo2 86.30(17) . . . . ?
O12 Mo3 O8 Mo2 -4.40(14) . . . . ?
O4 Mo4 O9 Mo1 102.05(19) . . . . ?
O17 Mo4 O9 Mo1 -152.34(18) . . . . ?
O10 Mo4 O9 Mo1 -28.1(4) . . . . ?
O11 Mo4 O9 Mo1 5.50(15) . . . . ?
O1 Mo4 O9 Mo1 -69.89(17) . . . . ?
O15 P2 O11 Mo4 165.9(2) . . . . ?
O7 P2 O11 Mo4 43.3(3) . . . . ?
C41 P2 O11 Mo4 -77.9(3) . . . . ?
O15 P2 O11 Mo1 11.7(2) . . . . ?
O7 P2 O11 Mo1 -110.9(2) . . . . ?
C41 P2 O11 Mo1 128.0(2) . . . . ?
O16 P1 O12 Mo2 170.75(18) . . . . ?
O1 P1 O12 Mo2 48.1(2) . . . . ?
C31 P1 O12 Mo2 -72.5(3) . . . . ?
O16 P1 O12 Mo3 5.0(3) . . . . ?
O1 P1 O12 Mo3 -117.7(2) . . . . ?
C31 P1 O12 Mo3 121.7(2) . . . . ?
O7 P2 O15 Mo3 56.6(2) . . . . ?
O11 P2 O15 Mo3 -66.5(2) . . . . ?
C41 P2 O15 Mo3 173.6(2) . . . . ?
O1 P1 O16 Mo1 61.2(2) . . . . ?
O12 P1 O16 Mo1 -60.9(2) . . . . ?
C31 P1 O16 Mo1 -178.00(19) . . . . ?
O4 Mo4 O17 Co1 -17.8(3) . . . . ?
O9 Mo4 O17 Co1 -120.5(3) . . . . ?
O10 Mo4 O17 Co1 83.7(3) . . . . ?
O11 Mo4 O17 Co1 173.50(19) . . . . ?
O1 Mo4 O17 Co1 153.9(3) . . . . ?
C3 N1 C1 N3 -0.4(5) . . . . ?
Co1 N1 C1 N3 -180.0(3) . . . . ?
C3 N1 C1 C2 177.2(4) . . . . ?
Co1 N1 C1 C2 -2.4(5) . . . . ?
C4 N3 C1 N1 0.9(5) . . . . ?
C4 N3 C1 C2 -176.2(5) . . . . ?
C5 N2 C2 N4 -0.3(5) . . . . ?
Co1 N2 C2 N4 -177.8(3) . . . . ?
C5 N2 C2 C1 -179.3(4) . . . . ?
Co1 N2 C2 C1 3.3(5) . . . . ?
C6 N4 C2 N2 0.4(5) . . . . ?
C6 N4 C2 C1 179.2(5) . . . . ?
N1 C1 C2 N2 -0.7(6) . . . . ?
N3 C1 C2 N2 176.2(5) . . . . ?
N1 C1 C2 N4 -179.4(4) . . . . ?
N3 C1 C2 N4 -2.5(8) . . . . ?
C1 N1 C3 C4 -0.3(6) . . . . ?
Co1 N1 C3 C4 179.1(4) . . . . ?
N1 C3 C4 N3 0.9(6) . . . . ?
C1 N3 C4 C3 -1.1(6) . . . . ?
C2 N2 C5 C6 0.2(5) . . . . ?
Co1 N2 C5 C6 176.2(4) . . . . ?
N2 C5 C6 N4 0.1(5) . . . . ?
C2 N4 C6 C5 -0.3(5) . . . . ?
C9 N5 C7 N7 0.0(5) . . . . ?
Co1 N5 C7 N7 179.7(3) . . . . ?
C9 N5 C7 C8 179.9(4) . . . . ?
Co1 N5 C7 C8 -0.3(5) . . . . ?
C10 N7 C7 N5 -0.6(5) . . . . ?
C10 N7 C7 C8 179.4(4) . . . . ?
C11 N6 C8 N8 0.5(5) . . . . ?
Co1 N6 C8 N8 -179.3(3) . . . . ?
C11 N6 C8 C7 179.7(4) . . . . ?
Co1 N6 C8 C7 -0.1(5) . . . . ?
C12 N8 C8 N6 -0.1(5) . . . . ?
C12 N8 C8 C7 -179.1(5) . . . . ?
N5 C7 C8 N6 0.3(6) . . . . ?
N7 C7 C8 N6 -179.8(4) . . . . ?
N5 C7 C8 N8 179.2(4) . . . . ?
N7 C7 C8 N8 -0.8(8) . . . . ?
C7 N5 C9 C10 0.7(5) . . . . ?
Co1 N5 C9 C10 -179.0(4) . . . . ?
N5 C9 C10 N7 -1.0(5) . . . . ?
C7 N7 C10 C9 1.0(5) . . . . ?
C8 N6 C11 C12 -0.7(5) . . . . ?
Co1 N6 C11 C12 178.9(4) . . . . ?
N6 C11 C12 N8 0.7(6) . . . . ?
C8 N8 C12 C11 -0.3(6) . . . . ?
C15 N9 C13 N11 0.6(5) . . . . ?
Co2 N9 C13 N11 -177.6(3) . . . . ?
C15 N9 C13 C14 -179.3(4) . . . . ?
Co2 N9 C13 C14 2.5(5) . . . . ?
C16 N11 C13 N9 -0.4(5) . . . . ?
C16 N11 C13 C14 179.5(5) . . . . ?
C17 N10 C14 N12 0.8(5) . . . . ?
Co2 N10 C14 N12 170.6(3) . . . . ?
C17 N10 C14 C13 -176.8(4) . . . . ?
Co2 N10 C14 C13 -7.0(5) . . . . ?
C18 N12 C14 N10 -1.3(5) . . . . ?
C18 N12 C14 C13 175.9(5) . . . . ?
N9 C13 C14 N10 3.4(6) . . . . ?
N11 C13 C14 N10 -176.5(5) . . . . ?
N9 C13 C14 N12 -173.7(5) . . . . ?
N11 C13 C14 N12 6.3(8) . . . . ?
C13 N9 C15 C16 -0.6(6) . . . . ?
Co2 N9 C15 C16 176.8(4) . . . . ?
N9 C15 C16 N11 0.3(6) . . . . ?
C13 N11 C16 C15 0.0(6) . . . . ?
C14 N10 C17 C18 0.0(6) . . . . ?
Co2 N10 C17 C18 -164.1(4) . . . . ?
N10 C17 C18 N12 -0.8(6) . . . . ?
C14 N12 C18 C17 1.3(6) . . . . ?
C21 N13 C19 N15 0.0(6) . . . . ?
Co2 N13 C19 N15 178.8(3) . . . . ?
C21 N13 C19 C20 178.2(4) . . . . ?
Co2 N13 C19 C20 -3.0(5) . . . . ?
C22 N15 C19 N13 0.1(6) . . . . ?
C22 N15 C19 C20 -177.9(5) . . . . ?
C24 N16 C20 N14 -1.4(5) . . . . ?
C24 N16 C20 C19 176.6(5) . . . . ?
C23 N14 C20 N16 1.7(5) . . . . ?
Co2 N14 C20 N16 -174.4(3) . . . . ?
C23 N14 C20 C19 -176.6(4) . . . . ?
Co2 N14 C20 C19 7.3(5) . . . . ?
N13 C19 C20 N16 179.3(5) . . . . ?
N15 C19 C20 N16 -2.9(8) . . . . ?
N13 C19 C20 N14 -2.9(6) . . . . ?
N15 C19 C20 N14 175.0(4) . . . . ?
C19 N13 C21 C22 0.0(7) . . . . ?
Co2 N13 C21 C22 -178.1(5) . . . . ?
N13 C21 C22 N15 0.1(8) . . . . ?
C19 N15 C22 C21 -0.1(7) . . . . ?
C20 N14 C23 C24 -1.4(6) . . . . ?
Co2 N14 C23 C24 172.7(4) . . . . ?
N14 C23 C24 N16 0.6(6) . . . . ?
C20 N16 C24 C23 0.4(6) . . . . ?
O16 P1 C31 C36 -162.3(4) . . . . ?
O1 P1 C31 C36 -40.8(4) . . . . ?
O12 P1 C31 C36 80.0(4) . . . . ?
O16 P1 C31 C32 18.1(5) . . . . ?
O1 P1 C31 C32 139.6(4) . . . . ?
O12 P1 C31 C32 -99.6(4) . . . . ?
C36 C31 C32 C33 -3.8(9) . . . . ?
P1 C31 C32 C33 175.8(5) . . . . ?
C31 C32 C33 C34 2.9(11) . . . . ?
C32 C33 C34 C35 -0.2(11) . . . . ?
C33 C34 C35 C36 -1.4(10) . . . . ?
C34 C35 C36 C31 0.4(9) . . . . ?
C32 C31 C36 C35 2.2(8) . . . . ?
P1 C31 C36 C35 -177.4(4) . . . . ?
O15 P2 C41 C46 73.4(4) . . . . ?
O7 P2 C41 C46 -167.6(4) . . . . ?
O11 P2 C41 C46 -44.2(4) . . . . ?
O15 P2 C41 C42 -97.0(4) . . . . ?
O7 P2 C41 C42 22.0(4) . . . . ?
O11 P2 C41 C42 145.4(3) . . . . ?
C46 C41 C42 C43 1.2(7) . . . . ?
P2 C41 C42 C43 171.6(4) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C42 C43 C44 C45 0.7(10) . . . . ?
C43 C44 C45 C46 -0.2(10) . . . . ?
C42 C41 C46 C45 -0.7(8) . . . . ?
P2 C41 C46 C45 -170.9(4) . . . . ?
C44 C45 C46 C41 0.2(10) . . . . ?

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
N3 H3A O14 0.86 1.90 2.753(5) 169.9 2_655
N4 H4A O10 0.86 2.09 2.933(4) 167.3 2_655
N7 H7A O1 0.86 2.22 2.986(5) 149.0 2_565
N7 H7A O17 0.86 2.35 2.980(5) 130.3 2_565
N8 H8A O9 0.86 2.30 3.109(5) 155.9 2_565
N8 H8A O16 0.86 2.36 2.920(5) 123.3 2_565
N11 H11A O21 0.86 2.21 2.964(5) 146.8 2_566
N12 H12A O21 0.86 1.97 2.768(5) 153.6 2_566
N12 H12A O1W 0.86 2.63 3.225(9) 127.2 2_566
N15 H15A O15 0.86 2.02 2.764(5) 143.5 2_656
N15 H15A O6 0.86 2.49 3.151(5) 134.7 2_656
N16 H16A O8 0.86 2.30 3.104(5) 155.5 2_656
N16 H16A O15 0.86 2.32 2.991(5) 135.4 2_656

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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 1854584'
_audit_update_record             
;
2018-07-08 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 Cu2 Mo5 N16 O21 P2,H2O'
_chemical_formula_sum            'C36 H36 Cu2 Mo5 N16 O22 P2'
_chemical_formula_weight         1713.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0845(13)
_cell_length_b                   12.1769(14)
_cell_length_c                   20.175(2)
_cell_angle_alpha                87.969(2)
_cell_angle_beta                 84.790(2)
_cell_angle_gamma                80.001(2)
_cell_volume                     2670.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1724
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      22.63

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   0.260
_exptl_transmission_factor_max   0.889
_exptl_crystal_size_max          0.890
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    2.071
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13873
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9362
_reflns_number_gt                5516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2005)'
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+3.1975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9362
_refine_ls_number_parameters     747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.93709(8) 0.30034(7) 0.22923(5) 0.0287(2) Uani 1 1 d . . . . .
Mo2 Mo 0.73758(8) 0.21131(7) 0.11221(4) 0.0275(2) Uani 1 1 d . . . . .
Mo3 Mo 0.51809(8) 0.10191(7) 0.20904(5) 0.0289(2) Uani 1 1 d . . . . .
Mo4 Mo 0.52740(8) 0.17858(7) 0.36877(5) 0.0269(2) Uani 1 1 d . . . . .
Mo5 Mo 0.76991(8) 0.31269(7) 0.37970(4) 0.0261(2) Uani 1 1 d . . . . .
Cu1 Cu 0.84355(11) 0.23797(10) 0.55532(7) 0.0342(3) Uani 1 1 d . . . . .
Cu2 Cu 0.75454(11) 0.29673(10) -0.06781(7) 0.0364(3) Uani 1 1 d . . . . .
P1 P 0.8002(2) 0.0820(2) 0.27061(13) 0.0229(6) Uani 1 1 d . . . . .
P2 P 0.6033(2) 0.3614(2) 0.24204(13) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.5296(5) 0.2690(5) 0.2661(3) 0.0223(15) Uani 1 1 d . . . . .
O2 O 0.7231(5) 0.3522(5) 0.2770(3) 0.0267(16) Uani 1 1 d . . . . .
O3 O 0.7372(5) 0.1357(5) 0.3354(3) 0.0236(15) Uani 1 1 d . . . . .
O4 O 0.5962(5) 0.3084(5) 0.3910(3) 0.0252(15) Uani 1 1 d . . . . .
O5 O 0.6365(5) 0.3563(5) 0.1674(3) 0.0268(16) Uani 1 1 d . . . . .
O6 O 0.7183(6) 0.2992(6) 0.0438(3) 0.0389(18) Uani 1 1 d . . . . .
O7 O 0.5579(7) 0.0937(6) 0.4360(4) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.8690(5) 0.2582(5) 0.1502(3) 0.0273(16) Uani 1 1 d . . . . .
O9 O 0.5758(6) 0.1753(5) 0.1264(3) 0.0311(17) Uani 1 1 d . . . . .
O10 O 0.5215(6) 0.0712(5) 0.3040(3) 0.0289(16) Uani 1 1 d . . . . .
O11 O 0.9215(5) 0.1201(5) 0.2516(3) 0.0249(15) Uani 1 1 d . . . . .
O12 O 0.7648(6) 0.4431(6) 0.4068(4) 0.0394(19) Uani 1 1 d . . . . .
O13 O 0.9235(5) 0.2918(5) 0.3263(3) 0.0306(16) Uani 1 1 d . . . . .
O14 O 0.3765(6) 0.2377(6) 0.3860(4) 0.0384(18) Uani 1 1 d . . . . .
O15 O 0.7154(5) 0.1106(5) 0.2133(3) 0.0263(15) Uani 1 1 d . . . . .
O16 O 0.8177(6) 0.0897(6) 0.0784(3) 0.0381(18) Uani 1 1 d . . . . .
O17 O 0.8228(6) 0.2270(5) 0.4452(3) 0.0329(17) Uani 1 1 d . . . . .
O18 O 0.3662(6) 0.1522(6) 0.2049(4) 0.043(2) Uani 1 1 d . . . . .
O19 O 0.9215(6) 0.4400(6) 0.2141(4) 0.043(2) Uani 1 1 d . . . . .
O20 O 1.0893(6) 0.2560(6) 0.2130(4) 0.0395(19) Uani 1 1 d . . . . .
O21 O 0.5381(6) -0.0305(6) 0.1829(4) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.8707(8) 0.3937(7) 0.5700(4) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.6686(7) 0.3124(6) 0.5632(4) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.7851(8) 0.5660(7) 0.5975(4) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.7306 0.6246 0.6052 0.045 Uiso 1 1 calc R U . . .
N4 N 0.5334(7) 0.4688(7) 0.5763(4) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.5027 0.5379 0.5826 0.040 Uiso 1 1 calc R U . . .
N5 N 1.0192(7) 0.1650(7) 0.5427(4) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.8251(7) 0.0891(6) 0.6006(4) 0.031(2) Uani 1 1 d . . . . .
N7 N 1.1575(8) 0.0155(7) 0.5540(4) 0.034(2) Uani 1 1 d . . . . .
H7A H 1.1905 -0.0512 0.5647 0.041 Uiso 1 1 calc R U . . .
N8 N 0.9225(8) -0.0704(7) 0.6364(5) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.9803 -0.1256 0.6431 0.049 Uiso 1 1 calc R U . . .
N9 N 0.9336(8) 0.2596(7) -0.0514(5) 0.041(2) Uani 1 1 d . . . . .
N10 N 0.7871(8) 0.1394(7) -0.0982(4) 0.037(2) Uani 1 1 d . . . . .
N11 N 1.0953(8) 0.1262(7) -0.0433(5) 0.045(3) Uani 1 1 d . . . . .
H11A H 1.1415 0.0618 -0.0469 0.054 Uiso 1 1 calc R U . . .
N12 N 0.9246(8) -0.0142(7) -0.1178(5) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.9919 -0.0616 -0.1179 0.053 Uiso 1 1 calc R U . . .
N13 N 0.7384(7) 0.4624(7) -0.0868(4) 0.032(2) Uani 1 1 d . . . . .
N14 N 0.5734(8) 0.3288(7) -0.0735(4) 0.040(2) Uani 1 1 d . . . . .
N15 N 0.6122(7) 0.6185(7) -0.1061(4) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.5453 0.6651 -0.1100 0.041 Uiso 1 1 calc R U . . .
N16 N 0.4098(8) 0.4539(8) -0.0830(5) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.3636 0.5178 -0.0874 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7644(9) 0.4654(8) 0.5798(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.6535(9) 0.4218(8) 0.5745(5) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.9607(10) 0.4525(9) 0.5844(6) 0.042(3) Uani 1 1 d . . . . .
H3B H 1.0444 0.4243 0.5830 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9079(10) 0.5572(9) 0.6009(6) 0.048(3) Uani 1 1 d . . . . .
H4B H 0.9485 0.6134 0.6126 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5519(9) 0.2892(8) 0.5582(5) 0.035(3) Uani 1 1 d . . . . .
H5A H 0.5327 0.2196 0.5508 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4708(10) 0.3849(8) 0.5661(5) 0.036(3) Uani 1 1 d . . . . .
H6A H 0.3862 0.3925 0.5647 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0402(9) 0.0624(8) 0.5673(5) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.9348(10) 0.0214(8) 0.6010(5) 0.031(2) Uani 1 1 d . . . . .
C9 C 1.1315(10) 0.1848(9) 0.5140(6) 0.039(3) Uani 1 1 d . . . . .
H9A H 1.1461 0.2514 0.4936 0.046 Uiso 1 1 calc R U . . .
C10 C 1.2152(10) 0.0937(9) 0.5201(5) 0.038(3) Uani 1 1 d . . . . .
H10A H 1.2978 0.0847 0.5043 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7422(10) 0.0363(9) 0.6368(5) 0.037(3) Uani 1 1 d . . . . .
H11B H 0.6583 0.0628 0.6443 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8033(10) -0.0625(10) 0.6603(6) 0.044(3) Uani 1 1 d . . . . .
H12B H 0.7695 -0.1144 0.6877 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9816(9) 0.1564(9) -0.0640(5) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.9048(9) 0.0892(9) -0.0914(5) 0.034(3) Uani 1 1 d . . . . .
C15 C 1.0204(11) 0.3006(10) -0.0207(7) 0.056(4) Uani 1 1 d . . . . .
H15B H 1.0121 0.3730 -0.0055 0.067 Uiso 1 1 calc R U . . .
C16 C 1.1221(11) 0.2192(10) -0.0154(7) 0.060(4) Uani 1 1 d . . . . .
H16B H 1.1941 0.2259 0.0032 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7370(11) 0.0647(10) -0.1307(6) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.6565 0.0768 -0.1425 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8200(11) -0.0303(10) -0.1439(6) 0.046(3) Uani 1 1 d . . . . .
H18A H 0.8077 -0.0928 -0.1660 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6212(9) 0.5097(8) -0.0913(5) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.5316(9) 0.4358(9) -0.0835(5) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.8034(10) 0.5451(9) -0.1006(6) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.8885 0.5366 -0.1010 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7291(10) 0.6422(10) -0.1140(6) 0.048(3) Uani 1 1 d . . . . .
H22A H 0.7523 0.7105 -0.1259 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4717(11) 0.2771(11) -0.0681(7) 0.057(4) Uani 1 1 d . . . . .
H23A H 0.4731 0.2010 -0.0611 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3705(11) 0.3532(11) -0.0745(7) 0.062(4) Uani 1 1 d . . . . .
H24A H 0.2900 0.3405 -0.0733 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8325(9) -0.0687(8) 0.2810(5) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.9406(11) -0.1260(10) 0.2527(6) 0.055(4) Uani 1 1 d . . . . .
H32A H 1.0001 -0.0869 0.2331 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9633(15) -0.2423(12) 0.2526(7) 0.078(5) Uani 1 1 d . . . . .
H33A H 1.0366 -0.2805 0.2323 0.093 Uiso 1 1 calc R U . . .
C34 C 0.8761(16) -0.3001(11) 0.2827(7) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.8894 -0.3776 0.2816 0.083 Uiso 1 1 calc R U . . .
C35 C 0.7694(13) -0.2435(11) 0.3146(7) 0.064(4) Uani 1 1 d . . . . .
H35A H 0.7128 -0.2822 0.3375 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7480(11) -0.1280(9) 0.3118(7) 0.052(3) Uani 1 1 d . . . . .
H36A H 0.6742 -0.0896 0.3314 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5064(9) 0.4927(8) 0.2559(5) 0.029(2) Uani 1 1 d . . . . .
C42 C 0.3805(10) 0.4980(10) 0.2600(5) 0.042(3) Uani 1 1 d . . . . .
H42A H 0.3480 0.4323 0.2624 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3021(11) 0.5993(13) 0.2606(6) 0.060(4) Uani 1 1 d . . . . .
H43A H 0.2176 0.6020 0.2619 0.072 Uiso 1 1 calc R U . . .
C44 C 0.3494(16) 0.6953(13) 0.2592(7) 0.072(5) Uani 1 1 d . . . . .
H44A H 0.2961 0.7633 0.2622 0.086 Uiso 1 1 calc R U . . .
C45 C 0.4736(16) 0.6944(10) 0.2536(6) 0.068(4) Uani 1 1 d . . . . .
H45A H 0.5055 0.7604 0.2507 0.081 Uiso 1 1 calc R U . . .
C46 C 0.5503(12) 0.5908(10) 0.2523(6) 0.056(3) Uani 1 1 d . . . . .
H46A H 0.6349 0.5884 0.2490 0.067 Uiso 1 1 calc R U . . .
O1W O 0.6206(13) -0.0308(12) 0.0311(7) 0.043(4) Uiso 0.5 1 d . . P . .
O2W O 0.8678(17) 0.4859(15) 0.0825(9) 0.077(6) Uiso 0.5 1 d . . P . .


_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 O20 1.685(6) . ?
Mo1 O19 1.699(7) . ?
Mo1 O8 1.945(6) . ?
Mo1 O13 1.951(7) . ?
Mo1 O11 2.257(6) . ?
Mo1 O2 2.462(6) . ?
Mo2 O16 1.718(7) . ?
Mo2 O6 1.723(7) . ?
Mo2 O8 1.886(6) . ?
Mo2 O9 1.913(6) . ?
Mo2 O5 2.199(6) . ?
Mo2 O15 2.357(6) . ?
Mo3 O21 1.686(7) . ?
Mo3 O18 1.697(6) . ?
Mo3 O10 1.942(7) . ?
Mo3 O9 1.972(7) . ?
Mo3 O15 2.217(6) . ?
Mo3 O1 2.401(6) . ?
Mo4 O7 1.699(7) . ?
Mo4 O14 1.712(6) . ?
Mo4 O10 1.894(6) . ?
Mo4 O4 1.953(6) . ?
Mo4 O1 2.311(6) . ?
Mo4 O3 2.335(6) . ?
Mo5 O12 1.688(7) . ?
Mo5 O17 1.736(6) . ?
Mo5 O13 1.913(6) . ?
Mo5 O4 1.928(6) . ?
Mo5 O2 2.198(6) . ?
Mo5 O3 2.457(6) . ?
Cu1 N2 1.988(8) . ?
Cu1 N5 1.993(8) . ?
Cu1 N1 2.007(8) . ?
Cu1 N6 2.035(8) . ?
Cu1 O17 2.265(7) . ?
Cu2 N14 1.991(9) . ?
Cu2 N10 1.994(8) . ?
Cu2 N9 2.013(9) . ?
Cu2 N13 2.020(8) . ?
Cu2 O6 2.251(7) . ?
P1 O11 1.511(6) . ?
P1 O3 1.537(6) . ?
P1 O15 1.549(6) . ?
P1 C31 1.815(9) . ?
P2 O5 1.519(7) . ?
P2 O1 1.542(6) . ?
P2 O2 1.544(6) . ?
P2 C41 1.780(9) . ?
N1 C1 1.343(12) . ?
N1 C3 1.382(12) . ?
N2 C2 1.338(11) . ?
N2 C5 1.385(12) . ?
N3 C1 1.350(12) . ?
N3 C4 1.354(13) . ?
N3 H3A 0.8600 . ?
N4 C2 1.353(12) . ?
N4 C6 1.361(12) . ?
N4 H4A 0.8600 . ?
N5 C7 1.318(12) . ?
N5 C9 1.380(12) . ?
N6 C8 1.346(12) . ?
N6 C11 1.357(12) . ?
N7 C7 1.334(12) . ?
N7 C10 1.368(13) . ?
N7 H7A 0.8600 . ?
N8 C8 1.326(12) . ?
N8 C12 1.353(13) . ?
N8 H8A 0.8600 . ?
N9 C13 1.301(13) . ?
N9 C15 1.363(13) . ?
N10 C14 1.359(12) . ?
N10 C17 1.361(13) . ?
N11 C13 1.350(12) . ?
N11 C16 1.371(13) . ?
N11 H11A 0.8600 . ?
N12 C14 1.359(12) . ?
N12 C18 1.363(13) . ?
N12 H12A 0.8600 . ?
N13 C19 1.336(12) . ?
N13 C21 1.344(12) . ?
N14 C20 1.320(13) . ?
N14 C23 1.378(14) . ?
N15 C19 1.336(12) . ?
N15 C22 1.370(13) . ?
N15 H15A 0.8600 . ?
N16 C20 1.330(12) . ?
N16 C24 1.371(14) . ?
N16 H16A 0.8600 . ?
C1 C2 1.435(14) . ?
C3 C4 1.347(14) . ?
C3 H3B 0.9300 . ?
C4 H4B 0.9300 . ?
C5 C6 1.347(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.452(13) . ?
C9 C10 1.327(13) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.367(15) . ?
C11 H11B 0.9300 . ?
C12 H12B 0.9300 . ?
C13 C14 1.435(14) . ?
C15 C16 1.375(16) . ?
C15 H15B 0.9300 . ?
C16 H16B 0.9300 . ?
C17 C18 1.365(15) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.446(14) . ?
C21 C22 1.353(14) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.339(16) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C31 C32 1.365(14) . ?
C31 C36 1.373(14) . ?
C32 C33 1.395(17) . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(19) . ?
C33 H33A 0.9300 . ?
C34 C35 1.377(18) . ?
C34 H34A 0.9300 . ?
C35 C36 1.384(15) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.363(15) . ?
C41 C42 1.381(14) . ?
C42 C43 1.380(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.360(19) . ?
C43 H43A 0.9300 . ?
C44 C45 1.369(19) . ?
C44 H44A 0.9300 . ?
C45 C46 1.394(16) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?

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
O20 Mo1 O19 103.1(3) . . ?
O20 Mo1 O8 103.1(3) . . ?
O19 Mo1 O8 98.8(3) . . ?
O20 Mo1 O13 100.3(3) . . ?
O19 Mo1 O13 102.2(3) . . ?
O8 Mo1 O13 144.0(3) . . ?
O20 Mo1 O11 86.8(3) . . ?
O19 Mo1 O11 170.0(3) . . ?
O8 Mo1 O11 77.5(2) . . ?
O13 Mo1 O11 76.8(2) . . ?
O20 Mo1 O2 168.0(3) . . ?
O19 Mo1 O2 82.1(3) . . ?
O8 Mo1 O2 86.6(2) . . ?
O13 Mo1 O2 67.9(2) . . ?
O11 Mo1 O2 88.3(2) . . ?
O16 Mo2 O6 103.0(3) . . ?
O16 Mo2 O8 97.9(3) . . ?
O6 Mo2 O8 102.5(3) . . ?
O16 Mo2 O9 100.8(3) . . ?
O6 Mo2 O9 99.5(3) . . ?
O8 Mo2 O9 146.9(3) . . ?
O16 Mo2 O5 173.0(3) . . ?
O6 Mo2 O5 84.0(3) . . ?
O8 Mo2 O5 80.2(2) . . ?
O9 Mo2 O5 77.9(3) . . ?
O16 Mo2 O15 87.4(3) . . ?
O6 Mo2 O15 166.4(3) . . ?
O8 Mo2 O15 84.5(2) . . ?
O9 Mo2 O15 69.5(2) . . ?
O5 Mo2 O15 85.7(2) . . ?
O21 Mo3 O18 105.2(3) . . ?
O21 Mo3 O10 98.6(3) . . ?
O18 Mo3 O10 100.3(3) . . ?
O21 Mo3 O9 99.5(3) . . ?
O18 Mo3 O9 96.4(3) . . ?
O10 Mo3 O9 151.1(3) . . ?
O21 Mo3 O15 96.9(3) . . ?
O18 Mo3 O15 156.5(3) . . ?
O10 Mo3 O15 84.0(2) . . ?
O9 Mo3 O15 71.7(2) . . ?
O21 Mo3 O1 164.7(3) . . ?
O18 Mo3 O1 87.3(3) . . ?
O10 Mo3 O1 69.9(2) . . ?
O9 Mo3 O1 87.7(2) . . ?
O15 Mo3 O1 72.4(2) . . ?
O7 Mo4 O14 103.3(3) . . ?
O7 Mo4 O10 100.2(3) . . ?
O14 Mo4 O10 103.7(3) . . ?
O7 Mo4 O4 101.2(3) . . ?
O14 Mo4 O4 96.1(3) . . ?
O10 Mo4 O4 146.5(3) . . ?
O7 Mo4 O1 166.1(3) . . ?
O14 Mo4 O1 90.1(3) . . ?
O10 Mo4 O1 72.7(2) . . ?
O4 Mo4 O1 80.6(2) . . ?
O7 Mo4 O3 86.7(3) . . ?
O14 Mo4 O3 167.6(3) . . ?
O10 Mo4 O3 81.3(2) . . ?
O4 Mo4 O3 74.5(2) . . ?
O1 Mo4 O3 80.5(2) . . ?
O12 Mo5 O17 104.2(3) . . ?
O12 Mo5 O13 100.6(3) . . ?
O17 Mo5 O13 95.5(3) . . ?
O12 Mo5 O4 98.2(3) . . ?
O17 Mo5 O4 101.4(3) . . ?
O13 Mo5 O4 150.8(3) . . ?
O12 Mo5 O2 99.4(3) . . ?
O17 Mo5 O2 155.7(3) . . ?
O13 Mo5 O2 74.5(2) . . ?
O4 Mo5 O2 80.5(2) . . ?
O12 Mo5 O3 169.2(3) . . ?
O17 Mo5 O3 82.7(3) . . ?
O13 Mo5 O3 86.8(2) . . ?
O4 Mo5 O3 72.0(2) . . ?
O2 Mo5 O3 74.8(2) . . ?
N2 Cu1 N5 177.2(4) . . ?
N2 Cu1 N1 81.9(3) . . ?
N5 Cu1 N1 98.1(3) . . ?
N2 Cu1 N6 99.5(3) . . ?
N5 Cu1 N6 82.2(3) . . ?
N1 Cu1 N6 144.6(3) . . ?
N2 Cu1 O17 86.3(3) . . ?
N5 Cu1 O17 91.1(3) . . ?
N1 Cu1 O17 106.4(3) . . ?
N6 Cu1 O17 109.0(3) . . ?
N14 Cu2 N10 98.7(3) . . ?
N14 Cu2 N9 173.6(4) . . ?
N10 Cu2 N9 81.7(3) . . ?
N14 Cu2 N13 82.4(3) . . ?
N10 Cu2 N13 151.1(3) . . ?
N9 Cu2 N13 100.4(3) . . ?
N14 Cu2 O6 88.1(3) . . ?
N10 Cu2 O6 109.6(3) . . ?
N9 Cu2 O6 85.8(3) . . ?
N13 Cu2 O6 99.3(3) . . ?
O11 P1 O3 111.3(4) . . ?
O11 P1 O15 109.6(4) . . ?
O3 P1 O15 110.3(3) . . ?
O11 P1 C31 107.2(4) . . ?
O3 P1 C31 110.2(4) . . ?
O15 P1 C31 108.1(4) . . ?
O5 P2 O1 110.9(4) . . ?
O5 P2 O2 108.4(4) . . ?
O1 P2 O2 111.8(4) . . ?
O5 P2 C41 105.7(4) . . ?
O1 P2 C41 108.1(4) . . ?
O2 P2 C41 111.7(4) . . ?
P2 O1 Mo4 127.5(3) . . ?
P2 O1 Mo3 127.2(3) . . ?
Mo4 O1 Mo3 92.4(2) . . ?
P2 O2 Mo5 133.7(4) . . ?
P2 O2 Mo1 128.6(4) . . ?
Mo5 O2 Mo1 93.7(2) . . ?
P1 O3 Mo4 128.6(3) . . ?
P1 O3 Mo5 125.9(3) . . ?
Mo4 O3 Mo5 90.54(19) . . ?
Mo5 O4 Mo4 122.7(3) . . ?
P2 O5 Mo2 126.4(4) . . ?
Mo2 O6 Cu2 140.1(4) . . ?
Mo2 O8 Mo1 148.5(3) . . ?
Mo2 O9 Mo3 122.4(3) . . ?
Mo4 O10 Mo3 125.0(3) . . ?
P1 O11 Mo1 122.9(3) . . ?
Mo5 O13 Mo1 123.5(3) . . ?
P1 O15 Mo3 130.8(4) . . ?
P1 O15 Mo2 132.0(3) . . ?
Mo3 O15 Mo2 96.1(2) . . ?
Mo5 O17 Cu1 139.2(4) . . ?
C1 N1 C3 105.2(9) . . ?
C1 N1 Cu1 112.1(7) . . ?
C3 N1 Cu1 141.6(7) . . ?
C2 N2 C5 105.8(8) . . ?
C2 N2 Cu1 113.6(7) . . ?
C5 N2 Cu1 140.5(7) . . ?
C1 N3 C4 107.1(9) . . ?
C1 N3 H3A 126.4 . . ?
C4 N3 H3A 126.4 . . ?
C2 N4 C6 106.2(8) . . ?
C2 N4 H4A 126.9 . . ?
C6 N4 H4A 126.9 . . ?
C7 N5 C9 105.5(8) . . ?
C7 N5 Cu1 113.7(7) . . ?
C9 N5 Cu1 140.8(7) . . ?
C8 N6 C11 106.8(8) . . ?
C8 N6 Cu1 110.8(7) . . ?
C11 N6 Cu1 142.0(7) . . ?
C7 N7 C10 107.0(8) . . ?
C7 N7 H7A 126.5 . . ?
C10 N7 H7A 126.5 . . ?
C8 N8 C12 108.3(10) . . ?
C8 N8 H8A 125.9 . . ?
C12 N8 H8A 125.9 . . ?
C13 N9 C15 105.1(9) . . ?
C13 N9 Cu2 113.0(7) . . ?
C15 N9 Cu2 140.7(8) . . ?
C14 N10 C17 105.0(9) . . ?
C14 N10 Cu2 112.2(7) . . ?
C17 N10 Cu2 142.3(8) . . ?
C13 N11 C16 105.9(9) . . ?
C13 N11 H11A 127.1 . . ?
C16 N11 H11A 127.1 . . ?
C14 N12 C18 108.6(9) . . ?
C14 N12 H12A 125.7 . . ?
C18 N12 H12A 125.7 . . ?
C19 N13 C21 105.1(8) . . ?
C19 N13 Cu2 111.5(6) . . ?
C21 N13 Cu2 143.3(7) . . ?
C20 N14 C23 105.9(9) . . ?
C20 N14 Cu2 112.6(7) . . ?
C23 N14 Cu2 141.4(8) . . ?
C19 N15 C22 107.5(9) . . ?
C19 N15 H15A 126.3 . . ?
C22 N15 H15A 126.3 . . ?
C20 N16 C24 108.2(9) . . ?
C20 N16 H16A 125.9 . . ?
C24 N16 H16A 125.9 . . ?
N1 C1 N3 110.7(9) . . ?
N1 C1 C2 116.7(9) . . ?
N3 C1 C2 132.5(9) . . ?
N2 C2 N4 111.0(9) . . ?
N2 C2 C1 115.5(9) . . ?
N4 C2 C1 133.4(9) . . ?
C4 C3 N1 109.1(10) . . ?
C4 C3 H3B 125.4 . . ?
N1 C3 H3B 125.4 . . ?
C3 C4 N3 107.9(10) . . ?
C3 C4 H4B 126.1 . . ?
N3 C4 H4B 126.1 . . ?
C6 C5 N2 108.2(9) . . ?
C6 C5 H5A 125.9 . . ?
N2 C5 H5A 125.9 . . ?
C5 C6 N4 108.8(9) . . ?
C5 C6 H6A 125.6 . . ?
N4 C6 H6A 125.6 . . ?
N5 C7 N7 111.1(9) . . ?
N5 C7 C8 116.2(9) . . ?
N7 C7 C8 132.7(9) . . ?
N8 C8 N6 109.7(9) . . ?
N8 C8 C7 133.2(10) . . ?
N6 C8 C7 117.0(9) . . ?
C10 C9 N5 109.3(10) . . ?
C10 C9 H9A 125.4 . . ?
N5 C9 H9A 125.4 . . ?
C9 C10 N7 107.2(10) . . ?
C9 C10 H10A 126.4 . . ?
N7 C10 H10A 126.4 . . ?
N6 C11 C12 108.1(9) . . ?
N6 C11 H11B 125.9 . . ?
C12 C11 H11B 125.9 . . ?
N8 C12 C11 107.0(10) . . ?
N8 C12 H12B 126.5 . . ?
C11 C12 H12B 126.5 . . ?
N9 C13 N11 113.2(10) . . ?
N9 C13 C14 117.1(9) . . ?
N11 C13 C14 129.4(10) . . ?
N10 C14 N12 109.6(9) . . ?
N10 C14 C13 115.8(9) . . ?
N12 C14 C13 134.3(10) . . ?
N9 C15 C16 109.9(11) . . ?
N9 C15 H15B 125.0 . . ?
C16 C15 H15B 125.0 . . ?
N11 C16 C15 105.8(10) . . ?
N11 C16 H16B 127.1 . . ?
C15 C16 H16B 127.1 . . ?
N10 C17 C18 111.4(10) . . ?
N10 C17 H17A 124.3 . . ?
C18 C17 H17A 124.3 . . ?
N12 C18 C17 105.3(10) . . ?
N12 C18 H18A 127.4 . . ?
C17 C18 H18A 127.4 . . ?
N13 C19 N15 110.9(9) . . ?
N13 C19 C20 116.3(9) . . ?
N15 C19 C20 132.7(9) . . ?
N14 C20 N16 110.4(9) . . ?
N14 C20 C19 117.2(9) . . ?
N16 C20 C19 132.4(10) . . ?
N13 C21 C22 111.2(10) . . ?
N13 C21 H21A 124.4 . . ?
C22 C21 H21A 124.4 . . ?
C21 C22 N15 105.2(10) . . ?
C21 C22 H22A 127.4 . . ?
N15 C22 H22A 127.4 . . ?
C24 C23 N14 109.5(11) . . ?
C24 C23 H23A 125.2 . . ?
N14 C23 H23A 125.2 . . ?
C23 C24 N16 105.9(10) . . ?
C23 C24 H24A 127.0 . . ?
N16 C24 H24A 127.0 . . ?
C32 C31 C36 118.5(10) . . ?
C32 C31 P1 119.0(9) . . ?
C36 C31 P1 122.3(8) . . ?
C31 C32 C33 121.1(13) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 119.3(13) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C35 C34 C33 120.2(12) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 118.9(13) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
C31 C36 C35 121.9(12) . . ?
C31 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C46 C41 C42 117.7(10) . . ?
C46 C41 P2 122.6(9) . . ?
C42 C41 P2 118.9(8) . . ?
C43 C42 C41 120.9(12) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C44 C43 C42 119.5(13) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 121.7(13) . . ?
C43 C44 H44A 119.2 . . ?
C45 C44 H44A 119.2 . . ?
C44 C45 C46 117.4(13) . . ?
C44 C45 H45A 121.3 . . ?
C46 C45 H45A 121.3 . . ?
C41 C46 C45 122.7(13) . . ?
C41 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?

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 P2 O1 Mo4 149.5(4) . . . . ?
O2 P2 O1 Mo4 28.3(5) . . . . ?
C41 P2 O1 Mo4 -95.0(5) . . . . ?
O5 P2 O1 Mo3 18.9(5) . . . . ?
O2 P2 O1 Mo3 -102.2(4) . . . . ?
C41 P2 O1 Mo3 134.4(4) . . . . ?
O5 P2 O2 Mo5 -162.9(4) . . . . ?
O1 P2 O2 Mo5 -40.2(6) . . . . ?
C41 P2 O2 Mo5 81.1(6) . . . . ?
O5 P2 O2 Mo1 -11.7(5) . . . . ?
O1 P2 O2 Mo1 110.9(4) . . . . ?
C41 P2 O2 Mo1 -127.7(5) . . . . ?
O11 P1 O3 Mo4 150.8(4) . . . . ?
O15 P1 O3 Mo4 28.9(5) . . . . ?
C31 P1 O3 Mo4 -90.4(5) . . . . ?
O11 P1 O3 Mo5 24.5(5) . . . . ?
O15 P1 O3 Mo5 -97.4(4) . . . . ?
C31 P1 O3 Mo5 143.3(4) . . . . ?
O1 P2 O5 Mo2 -55.9(5) . . . . ?
O2 P2 O5 Mo2 67.2(5) . . . . ?
C41 P2 O5 Mo2 -172.9(5) . . . . ?
O16 Mo2 O6 Cu2 4.7(7) . . . . ?
O8 Mo2 O6 Cu2 106.0(6) . . . . ?
O9 Mo2 O6 Cu2 -98.7(6) . . . . ?
O5 Mo2 O6 Cu2 -175.4(6) . . . . ?
O15 Mo2 O6 Cu2 -134.1(9) . . . . ?
O16 Mo2 O8 Mo1 -121.9(7) . . . . ?
O6 Mo2 O8 Mo1 132.9(7) . . . . ?
O9 Mo2 O8 Mo1 2.1(10) . . . . ?
O5 Mo2 O8 Mo1 51.3(7) . . . . ?
O15 Mo2 O8 Mo1 -35.3(7) . . . . ?
O7 Mo4 O10 Mo3 -168.9(4) . . . . ?
O14 Mo4 O10 Mo3 84.6(4) . . . . ?
O4 Mo4 O10 Mo3 -39.9(7) . . . . ?
O1 Mo4 O10 Mo3 -1.2(3) . . . . ?
O3 Mo4 O10 Mo3 -83.9(4) . . . . ?
O3 P1 O11 Mo1 -61.2(5) . . . . ?
O15 P1 O11 Mo1 61.1(5) . . . . ?
C31 P1 O11 Mo1 178.2(4) . . . . ?
O11 P1 O15 Mo3 -170.8(4) . . . . ?
O3 P1 O15 Mo3 -47.9(6) . . . . ?
C31 P1 O15 Mo3 72.7(6) . . . . ?
O11 P1 O15 Mo2 -5.9(6) . . . . ?
O3 P1 O15 Mo2 117.0(5) . . . . ?
C31 P1 O15 Mo2 -122.4(5) . . . . ?
O12 Mo5 O17 Cu1 17.2(6) . . . . ?
O13 Mo5 O17 Cu1 119.7(5) . . . . ?
O4 Mo5 O17 Cu1 -84.4(5) . . . . ?
O2 Mo5 O17 Cu1 -176.3(4) . . . . ?
O3 Mo5 O17 Cu1 -154.3(5) . . . . ?
C3 N1 C1 N3 1.9(12) . . . . ?
Cu1 N1 C1 N3 172.5(7) . . . . ?
C3 N1 C1 C2 -174.1(9) . . . . ?
Cu1 N1 C1 C2 -3.5(11) . . . . ?
C4 N3 C1 N1 -1.8(12) . . . . ?
C4 N3 C1 C2 173.4(11) . . . . ?
C5 N2 C2 N4 -0.5(11) . . . . ?
Cu1 N2 C2 N4 177.1(6) . . . . ?
C5 N2 C2 C1 -178.6(9) . . . . ?
Cu1 N2 C2 C1 -1.0(11) . . . . ?
C6 N4 C2 N2 0.3(11) . . . . ?
C6 N4 C2 C1 177.9(11) . . . . ?
N1 C1 C2 N2 3.1(13) . . . . ?
N3 C1 C2 N2 -171.9(10) . . . . ?
N1 C1 C2 N4 -174.5(10) . . . . ?
N3 C1 C2 N4 11(2) . . . . ?
C1 N1 C3 C4 -1.4(13) . . . . ?
Cu1 N1 C3 C4 -167.2(10) . . . . ?
N1 C3 C4 N3 0.3(14) . . . . ?
C1 N3 C4 C3 0.9(13) . . . . ?
C2 N2 C5 C6 0.4(11) . . . . ?
Cu1 N2 C5 C6 -176.1(8) . . . . ?
N2 C5 C6 N4 -0.3(12) . . . . ?
C2 N4 C6 C5 0.0(12) . . . . ?
C9 N5 C7 N7 -2.0(11) . . . . ?
Cu1 N5 C7 N7 176.3(6) . . . . ?
C9 N5 C7 C8 179.6(8) . . . . ?
Cu1 N5 C7 C8 -2.1(11) . . . . ?
C10 N7 C7 N5 1.3(11) . . . . ?
C10 N7 C7 C8 179.4(10) . . . . ?
C12 N8 C8 N6 -0.7(12) . . . . ?
C12 N8 C8 C7 175.8(11) . . . . ?
C11 N6 C8 N8 -0.5(11) . . . . ?
Cu1 N6 C8 N8 173.8(6) . . . . ?
C11 N6 C8 C7 -177.6(8) . . . . ?
Cu1 N6 C8 C7 -3.3(11) . . . . ?
N5 C7 C8 N8 -172.6(10) . . . . ?
N7 C7 C8 N8 9.4(19) . . . . ?
N5 C7 C8 N6 3.7(13) . . . . ?
N7 C7 C8 N6 -174.3(10) . . . . ?
C7 N5 C9 C10 1.9(12) . . . . ?
Cu1 N5 C9 C10 -175.6(8) . . . . ?
N5 C9 C10 N7 -1.2(13) . . . . ?
C7 N7 C10 C9 0.0(12) . . . . ?
C8 N6 C11 C12 1.5(12) . . . . ?
Cu1 N6 C11 C12 -169.8(9) . . . . ?
C8 N8 C12 C11 1.6(12) . . . . ?
N6 C11 C12 N8 -1.9(12) . . . . ?
C15 N9 C13 N11 0.2(13) . . . . ?
Cu2 N9 C13 N11 -170.1(7) . . . . ?
C15 N9 C13 C14 174.6(10) . . . . ?
Cu2 N9 C13 C14 4.2(12) . . . . ?
C16 N11 C13 N9 -0.5(13) . . . . ?
C16 N11 C13 C14 -174.0(11) . . . . ?
C17 N10 C14 N12 -1.4(12) . . . . ?
Cu2 N10 C14 N12 -175.1(7) . . . . ?
C17 N10 C14 C13 174.1(10) . . . . ?
Cu2 N10 C14 C13 0.4(12) . . . . ?
C18 N12 C14 N10 1.9(13) . . . . ?
C18 N12 C14 C13 -172.4(12) . . . . ?
N9 C13 C14 N10 -3.2(15) . . . . ?
N11 C13 C14 N10 170.1(11) . . . . ?
N9 C13 C14 N12 170.9(12) . . . . ?
N11 C13 C14 N12 -16(2) . . . . ?
C13 N9 C15 C16 0.1(14) . . . . ?
Cu2 N9 C15 C16 166.1(10) . . . . ?
C13 N11 C16 C15 0.6(14) . . . . ?
N9 C15 C16 N11 -0.4(15) . . . . ?
C14 N10 C17 C18 0.4(13) . . . . ?
Cu2 N10 C17 C18 170.8(9) . . . . ?
C14 N12 C18 C17 -1.6(13) . . . . ?
N10 C17 C18 N12 0.8(14) . . . . ?
C21 N13 C19 N15 -1.2(12) . . . . ?
Cu2 N13 C19 N15 -177.9(7) . . . . ?
C21 N13 C19 C20 175.4(9) . . . . ?
Cu2 N13 C19 C20 -1.3(12) . . . . ?
C22 N15 C19 N13 2.3(13) . . . . ?
C22 N15 C19 C20 -173.6(12) . . . . ?
C23 N14 C20 N16 1.5(13) . . . . ?
Cu2 N14 C20 N16 -176.3(7) . . . . ?
C23 N14 C20 C19 -179.7(10) . . . . ?
Cu2 N14 C20 C19 2.5(12) . . . . ?
C24 N16 C20 N14 -2.0(14) . . . . ?
C24 N16 C20 C19 179.4(12) . . . . ?
N13 C19 C20 N14 -0.8(15) . . . . ?
N15 C19 C20 N14 174.9(11) . . . . ?
N13 C19 C20 N16 177.7(11) . . . . ?
N15 C19 C20 N16 -7(2) . . . . ?
C19 N13 C21 C22 -0.4(13) . . . . ?
Cu2 N13 C21 C22 174.5(9) . . . . ?
N13 C21 C22 N15 1.7(14) . . . . ?
C19 N15 C22 C21 -2.4(13) . . . . ?
C20 N14 C23 C24 -0.4(15) . . . . ?
Cu2 N14 C23 C24 176.4(10) . . . . ?
N14 C23 C24 N16 -0.8(16) . . . . ?
C20 N16 C24 C23 1.7(15) . . . . ?
O11 P1 C31 C32 -19.6(10) . . . . ?
O3 P1 C31 C32 -140.9(9) . . . . ?
O15 P1 C31 C32 98.5(9) . . . . ?
O11 P1 C31 C36 165.8(9) . . . . ?
O3 P1 C31 C36 44.4(10) . . . . ?
O15 P1 C31 C36 -76.2(10) . . . . ?
C36 C31 C32 C33 2.5(19) . . . . ?
P1 C31 C32 C33 -172.4(10) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
C32 C31 C36 C35 -0.2(18) . . . . ?
P1 C31 C36 C35 174.5(10) . . . . ?
C34 C35 C36 C31 -3(2) . . . . ?
O5 P2 C41 C46 -74.4(10) . . . . ?
O1 P2 C41 C46 166.7(9) . . . . ?
O2 P2 C41 C46 43.3(11) . . . . ?
O5 P2 C41 C42 95.1(9) . . . . ?
O1 P2 C41 C42 -23.7(9) . . . . ?
O2 P2 C41 C42 -147.1(8) . . . . ?
C46 C41 C42 C43 -0.1(16) . . . . ?
P2 C41 C42 C43 -170.2(9) . . . . ?
C41 C42 C43 C44 -2.1(18) . . . . ?
C42 C43 C44 C45 4(2) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C42 C41 C46 C45 0.8(18) . . . . ?
P2 C41 C46 C45 170.5(10) . . . . ?
C44 C45 C46 C41 1(2) . . . . ?

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
N3 H3A O14 0.86 1.88 2.737(10) 172.8 2_666
N4 H4A O4 0.86 2.06 2.908(10) 169.2 2_666
N7 H7A O17 0.86 2.19 2.922(10) 143.2 2_756
N7 H7A O3 0.86 2.37 3.028(10) 133.5 2_756
N8 H8A O13 0.86 2.21 3.039(11) 161.1 2_756
N8 H8A O11 0.86 2.48 2.952(11) 115.1 2_756
N11 H11A O16 0.86 1.94 2.733(11) 153.2 2_755
N11 H11A O1W 0.86 2.64 3.190(17) 122.5 2_755
N12 H12A O16 0.86 2.29 3.014(12) 141.9 2_755
N15 H15A O6 0.86 3.07 3.740(10) 136.8 2_665
N15 H15A O9 0.86 2.19 3.013(10) 158.9 2_665
N16 H16A O5 0.86 2.19 2.822(11) 130.6 2_665
N16 H16A O6 0.86 2.42 3.188(11) 149.0 2_665
N16 H16A O2W 0.86 2.57 3.04(2) 115.4 2_665

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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 1854585'
_audit_update_record             
;
2018-07-08 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 Mo5 N24 Ni2 O21 P2,2H2O'
_chemical_formula_sum            'C48 H50 Mo5 N24 Ni2 O23 P2'
_chemical_formula_weight         1990.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4183(7)
_cell_length_b                   23.7476(13)
_cell_length_c                   23.7197(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.6660(10)
_cell_angle_gamma                90
_cell_volume                     6980.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5632
_cell_measurement_theta_min      1.21
_cell_measurement_theta_max      28.16

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   0.879
_exptl_transmission_factor_max   0.925
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.533
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35714
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.215
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12274
_reflns_number_gt                8060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2005)'
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+3.1165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12274
_refine_ls_number_parameters     936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70991(4) 0.74372(2) 0.58631(2) 0.03064(14) Uani 1 1 d . . . . .
Mo2 Mo 0.53542(4) 0.82096(2) 0.38144(2) 0.03024(14) Uani 1 1 d . . . . .
Mo3 Mo 0.49035(4) 0.80518(2) 0.51910(2) 0.02993(14) Uani 1 1 d . . . . .
Mo4 Mo 0.88757(4) 0.70800(2) 0.48874(2) 0.03117(14) Uani 1 1 d . . . . .
Mo5 Mo 0.77395(4) 0.73442(3) 0.35820(2) 0.03484(15) Uani 1 1 d . . . . .
Ni1 Ni 0.79594(6) 0.42178(3) 0.32101(3) 0.0298(2) Uani 1 1 d . . . . .
Ni2 Ni 1.21112(6) 0.90591(3) 0.71092(3) 0.0327(2) Uani 1 1 d . . . . .
P1 P 0.60978(12) 0.69194(7) 0.45538(6) 0.0258(4) Uani 1 1 d . . . . .
P2 P 0.74578(12) 0.83149(7) 0.47287(7) 0.0260(4) Uani 1 1 d . . . . .
O1 O 0.8502(3) 0.74650(17) 0.55710(16) 0.0312(10) Uani 1 1 d . . . . .
O2 O 0.5577(3) 0.74788(17) 0.56866(16) 0.0314(10) Uani 1 1 d . . . . .
O3 O 0.6463(3) 0.77997(18) 0.34826(16) 0.0369(11) Uani 1 1 d . . . . .
O4 O 0.4797(3) 0.84696(17) 0.45065(17) 0.0345(10) Uani 1 1 d . . . . .
O5 O 0.7976(3) 0.77934(16) 0.44801(16) 0.0273(9) Uani 1 1 d . . . . .
O6 O 0.7026(3) 0.69315(16) 0.50155(16) 0.0290(10) Uani 1 1 d . . . . .
O7 O 0.5496(3) 0.74871(16) 0.45159(15) 0.0282(9) Uani 1 1 d . . . . .
O8 O 0.9124(3) 0.64214(18) 0.51328(19) 0.0434(12) Uani 1 1 d . . . . .
O9 O 0.5299(3) 0.88077(19) 0.34182(18) 0.0444(12) Uani 1 1 d . . . . .
O10 O 0.8590(3) 0.68700(17) 0.41051(17) 0.0345(10) Uani 1 1 d . . . . .
O11 O 0.6755(3) 0.81588(16) 0.52114(15) 0.0268(9) Uani 1 1 d . . . . .
O12 O 0.4849(3) 0.8596(2) 0.56460(18) 0.0480(12) Uani 1 1 d . . . . .
O13 O 0.6498(3) 0.67864(17) 0.39765(16) 0.0342(10) Uani 1 1 d . . . . .
O14 O 0.6807(3) 0.86127(16) 0.42563(16) 0.0288(9) Uani 1 1 d . . . . .
O15 O 1.0119(3) 0.73766(18) 0.48476(18) 0.0398(11) Uani 1 1 d . . . . .
O16 O 0.4253(3) 0.78331(18) 0.35442(17) 0.0397(11) Uani 1 1 d . . . . .
O17 O 0.3641(3) 0.77570(19) 0.51660(19) 0.0460(12) Uani 1 1 d . . . . .
O18 O 0.8697(3) 0.7821(2) 0.34095(19) 0.0505(13) Uani 1 1 d . . . . .
O19 O 0.7632(4) 0.6909(2) 0.30177(18) 0.0524(13) Uani 1 1 d . . . . .
O20 O 0.7128(3) 0.68162(19) 0.62167(18) 0.0459(12) Uani 1 1 d . . . . .
O21 O 0.7326(3) 0.7922(2) 0.63849(18) 0.0456(12) Uani 1 1 d . . . . .
N1 N 0.7926(4) 0.3931(2) 0.4048(2) 0.0302(12) Uani 1 1 d . . . . .
N2 N 0.6746(4) 0.3605(2) 0.3120(2) 0.0313(12) Uani 1 1 d . . . . .
N3 N 0.7278(4) 0.3301(2) 0.4617(2) 0.0321(12) Uani 1 1 d . . . . .
H3A H 0.6878 0.3039 0.4741 0.038 Uiso 1 1 calc R U . . .
N4 N 0.5581(4) 0.3092(2) 0.3555(2) 0.0377(13) Uani 1 1 d . . . . .
H4A H 0.5276 0.2916 0.3819 0.045 Uiso 1 1 calc R U . . .
N5 N 0.9258(4) 0.3702(2) 0.3046(2) 0.0334(13) Uani 1 1 d . . . . .
N6 N 0.7941(4) 0.4268(2) 0.2311(2) 0.0368(13) Uani 1 1 d . . . . .
N7 N 1.0147(5) 0.3249(3) 0.2414(2) 0.0547(17) Uani 1 1 d . . . . .
H7A H 1.0333 0.3125 0.2094 0.066 Uiso 1 1 calc R U . . .
N8 N 0.8288(5) 0.3784(3) 0.1557(2) 0.0566(17) Uani 1 1 d . . . . .
H8A H 0.8580 0.3544 0.1342 0.068 Uiso 1 1 calc R U . . .
N9 N 0.8897(4) 0.4903(2) 0.3512(2) 0.0333(13) Uani 1 1 d . . . . .
N10 N 0.6780(4) 0.4844(2) 0.3244(2) 0.0323(12) Uani 1 1 d . . . . .
N11 N 0.8905(4) 0.5749(2) 0.3889(2) 0.0445(15) Uani 1 1 d . . . . .
H11A H 0.8693 0.6075 0.3992 0.053 Uiso 1 1 calc R U . . .
N12 N 0.6383(4) 0.5715(2) 0.3471(2) 0.0412(14) Uani 1 1 d . . . . .
H12A H 0.6457 0.6054 0.3594 0.049 Uiso 1 1 calc R U . . .
N13 N 1.0406(4) 0.9186(2) 0.7019(2) 0.0363(13) Uani 1 1 d . . . . .
N14 N 1.1632(4) 0.8358(2) 0.6634(2) 0.0347(13) Uani 1 1 d . . . . .
N15 N 0.8851(4) 0.8756(2) 0.6854(2) 0.0423(14) Uani 1 1 d . . . . .
H15A H 0.8384 0.8511 0.6731 0.051 Uiso 1 1 calc R U . . .
N16 N 1.0322(4) 0.7922(2) 0.6151(2) 0.0417(14) Uani 1 1 d . . . . .
H16A H 0.9683 0.7831 0.6021 0.050 Uiso 1 1 calc R U . . .
N17 N 1.3661(4) 0.8716(2) 0.7290(2) 0.0378(13) Uani 1 1 d . . . . .
N18 N 1.1872(4) 0.8606(2) 0.7854(2) 0.0380(13) Uani 1 1 d . . . . .
N19 N 1.4665(4) 0.8117(2) 0.7794(2) 0.0456(15) Uani 1 1 d . . . . .
H19A H 1.4866 0.7880 0.8054 0.055 Uiso 1 1 calc R U . . .
N20 N 1.2444(5) 0.7895(2) 0.8386(2) 0.0485(16) Uani 1 1 d . . . . .
H20A H 1.2866 0.7643 0.8538 0.058 Uiso 1 1 calc R U . . .
N21 N 1.2440(4) 0.9878(2) 0.7437(2) 0.0430(14) Uani 1 1 d . . . . .
N22 N 1.2584(4) 0.9466(2) 0.6391(2) 0.0377(13) Uani 1 1 d . . . . .
N23 N 1.2935(6) 1.0741(3) 0.7235(3) 0.087(3) Uani 1 1 d . . . . .
H23A H 1.3134 1.1028 0.7046 0.105 Uiso 1 1 calc R U . . .
N24 N 1.3059(5) 1.0254(2) 0.5993(3) 0.0545(17) Uani 1 1 d . . . . .
H24A H 1.3211 1.0604 0.5949 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7183(5) 0.3534(3) 0.4099(2) 0.0287(14) Uani 1 1 d . . . . .
C2 C 0.6494(5) 0.3394(2) 0.3612(3) 0.0317(15) Uani 1 1 d . . . . .
C3 C 0.8510(5) 0.3946(3) 0.4557(3) 0.0369(16) Uani 1 1 d . . . . .
H3B H 0.9084 0.4189 0.4646 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8130(5) 0.3558(3) 0.4909(3) 0.0392(17) Uani 1 1 d . . . . .
H4B H 0.8394 0.3480 0.5277 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5945(5) 0.3427(3) 0.2735(3) 0.0419(17) Uani 1 1 d . . . . .
H5A H 0.5906 0.3510 0.2351 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5225(6) 0.3115(3) 0.2996(3) 0.0463(18) Uani 1 1 d . . . . .
H6A H 0.4606 0.2948 0.2830 0.056 Uiso 1 1 calc R U . . .
C7 C 0.9316(5) 0.3594(3) 0.2497(3) 0.0392(17) Uani 1 1 d . . . . .
C8 C 0.8551(5) 0.3872(3) 0.2108(3) 0.0402(17) Uani 1 1 d . . . . .
C9 C 1.0093(5) 0.3417(3) 0.3314(3) 0.0456(18) Uani 1 1 d . . . . .
H9A H 1.0259 0.3419 0.3702 0.055 Uiso 1 1 calc R U . . .
C10 C 1.0647(6) 0.3130(3) 0.2934(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 1.1244 0.2900 0.3009 0.071 Uiso 1 1 calc R U . . .
C11 C 0.7258(6) 0.4439(3) 0.1864(3) 0.0493(19) Uani 1 1 d . . . . .
H11B H 0.6730 0.4715 0.1880 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7469(7) 0.4147(4) 0.1404(3) 0.062(2) Uani 1 1 d . . . . .
H12B H 0.7124 0.4184 0.1047 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8310(5) 0.5353(3) 0.3613(3) 0.0326(15) Uani 1 1 d . . . . .
C14 C 0.7164(5) 0.5323(3) 0.3448(2) 0.0350(16) Uani 1 1 d . . . . .
C15 C 0.9914(5) 0.5014(3) 0.3743(3) 0.0436(18) Uani 1 1 d . . . . .
H15B H 1.0501 0.4771 0.3741 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9922(6) 0.5527(3) 0.3973(3) 0.0493(19) Uani 1 1 d . . . . .
H16B H 1.0513 0.5703 0.4157 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5698(5) 0.4930(3) 0.3123(3) 0.0445(18) Uani 1 1 d . . . . .
H17A H 0.5212 0.4665 0.2970 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5454(5) 0.5467(3) 0.3262(3) 0.0473(19) Uani 1 1 d . . . . .
H18A H 0.4777 0.5634 0.3222 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9913(5) 0.8746(3) 0.6780(3) 0.0317(15) Uani 1 1 d . . . . .
C20 C 1.0574(5) 0.8331(2) 0.6518(2) 0.0303(15) Uani 1 1 d . . . . .
C21 C 0.9604(6) 0.9491(3) 0.7258(3) 0.0491(19) Uani 1 1 d . . . . .
H21A H 0.9706 0.9826 0.7457 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8651(6) 0.9226(3) 0.7157(3) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.7985 0.9341 0.7274 0.065 Uiso 1 1 calc R U . . .
C23 C 1.2057(5) 0.7940(3) 0.6317(3) 0.0457(18) Uani 1 1 d . . . . .
H23B H 1.2787 0.7855 0.6309 0.055 Uiso 1 1 calc R U . . .
C24 C 1.1255(5) 0.7674(3) 0.6019(3) 0.0468(19) Uani 1 1 d . . . . .
H24B H 1.1327 0.7376 0.5769 0.056 Uiso 1 1 calc R U . . .
C25 C 1.3685(5) 0.8354(3) 0.7713(3) 0.0362(16) Uani 1 1 d . . . . .
C26 C 1.2699(5) 0.8275(3) 0.8006(3) 0.0375(16) Uani 1 1 d . . . . .
C27 C 1.4657(5) 0.8697(3) 0.7081(3) 0.0437(18) Uani 1 1 d . . . . .
H27A H 1.4872 0.8906 0.6777 0.052 Uiso 1 1 calc R U . . .
C28 C 1.5283(6) 0.8326(3) 0.7384(3) 0.054(2) Uani 1 1 d . . . . .
H28A H 1.5994 0.8231 0.7325 0.065 Uiso 1 1 calc R U . . .
C29 C 1.1041(6) 0.8412(3) 0.8160(3) 0.0494(19) Uani 1 1 d . . . . .
H29A H 1.0344 0.8558 0.8140 0.059 Uiso 1 1 calc R U . . .
C30 C 1.1385(6) 0.7981(3) 0.8491(3) 0.054(2) Uani 1 1 d . . . . .
H30A H 1.0985 0.7781 0.8742 0.065 Uiso 1 1 calc R U . . .
C31 C 1.2723(6) 1.0222(3) 0.7033(4) 0.051(2) Uani 1 1 d . . . . .
C32 C 1.2793(5) 1.0009(3) 0.6474(3) 0.0393(17) Uani 1 1 d . . . . .
C33 C 1.2468(6) 1.0196(4) 0.7928(4) 0.061(2) Uani 1 1 d . . . . .
H33A H 1.2304 1.0066 0.8282 0.073 Uiso 1 1 calc R U . . .
C34 C 1.2771(7) 1.0723(4) 0.7806(4) 0.083(3) Uani 1 1 d . . . . .
H34A H 1.2855 1.1020 0.8060 0.099 Uiso 1 1 calc R U . . .
C35 C 1.2763(5) 0.9363(3) 0.5835(3) 0.0463(18) Uani 1 1 d . . . . .
H35A H 1.2700 0.9014 0.5658 0.056 Uiso 1 1 calc R U . . .
C36 C 1.3043(6) 0.9847(3) 0.5585(3) 0.060(2) Uani 1 1 d . . . . .
H36A H 1.3195 0.9894 0.5209 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5185(5) 0.6373(3) 0.4726(3) 0.0322(15) Uani 1 1 d . . . . .
C52 C 0.5293(6) 0.6085(3) 0.5229(3) 0.0496(19) Uani 1 1 d . . . . .
H52A H 0.5828 0.6189 0.5501 0.060 Uiso 1 1 calc R U . . .
C53 C 0.4604(7) 0.5635(3) 0.5336(4) 0.060(2) Uani 1 1 d . . . . .
H53A H 0.4693 0.5436 0.5673 0.072 Uiso 1 1 calc R U . . .
C54 C 0.3796(8) 0.5492(4) 0.4939(5) 0.082(3) Uani 1 1 d . . . . .
H54A H 0.3326 0.5200 0.5013 0.098 Uiso 1 1 calc R U . . .
C55 C 0.3678(6) 0.5771(4) 0.4441(5) 0.078(3) Uani 1 1 d . . . . .
H55A H 0.3142 0.5662 0.4171 0.094 Uiso 1 1 calc R U . . .
C56 C 0.4356(5) 0.6225(3) 0.4329(3) 0.053(2) Uani 1 1 d . . . . .
H56A H 0.4253 0.6425 0.3993 0.064 Uiso 1 1 calc R U . . .
C61 C 0.8485(5) 0.8775(3) 0.5023(3) 0.0335(15) Uani 1 1 d . . . . .
C62 C 0.9499(5) 0.8780(3) 0.4805(3) 0.0481(19) Uani 1 1 d . . . . .
H62A H 0.9656 0.8546 0.4506 0.058 Uiso 1 1 calc R U . . .
C63 C 1.0274(6) 0.9147(4) 0.5050(4) 0.065(2) Uani 1 1 d . . . . .
H63A H 1.0962 0.9152 0.4917 0.078 Uiso 1 1 calc R U . . .
C64 C 1.0050(6) 0.9495(3) 0.5475(4) 0.060(2) Uani 1 1 d . . . . .
H64A H 1.0582 0.9734 0.5631 0.071 Uiso 1 1 calc R U . . .
C65 C 0.9036(7) 0.9500(3) 0.5682(3) 0.055(2) Uani 1 1 d . . . . .
H65A H 0.8868 0.9748 0.5966 0.066 Uiso 1 1 calc R U . . .
C66 C 0.8281(5) 0.9127(3) 0.5455(3) 0.0417(17) Uani 1 1 d . . . . .
H66A H 0.7606 0.9114 0.5603 0.050 Uiso 1 1 calc R U . . .
O1W O 0.8206(4) 0.3039(2) 0.0599(2) 0.0639(15) Uani 1 1 d . . . . .
O2W O 0.2128(9) 0.4372(5) 0.4260(5) 0.110(4) Uiso 0.6 1 d . . P A 1
O3W O 0.4509(15) 0.9695(9) 0.4516(8) 0.129(7) Uiso 0.4 1 d . . P B 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
Mo1 O20 1.696(4) . ?
Mo1 O21 1.700(4) . ?
Mo1 O2 1.913(4) . ?
Mo1 O1 1.917(4) . ?
Mo1 O11 2.329(4) . ?
Mo1 O6 2.339(4) . ?
Mo2 O9 1.702(4) . ?
Mo2 O16 1.723(4) . ?
Mo2 O3 1.897(4) . ?
Mo2 O4 1.924(4) . ?
Mo2 O14 2.242(4) . ?
Mo2 O7 2.389(4) . ?
Mo3 O12 1.687(4) . ?
Mo3 O17 1.715(4) . ?
Mo3 O4 1.900(4) . ?
Mo3 O2 1.951(4) . ?
Mo3 O7 2.249(4) . ?
Mo3 O11 2.311(4) . ?
Mo4 O8 1.690(4) . ?
Mo4 O15 1.706(4) . ?
Mo4 O10 1.932(4) . ?
Mo4 O1 1.943(4) . ?
Mo4 O5 2.217(4) . ?
Mo4 O6 2.363(4) . ?
Mo5 O19 1.689(4) . ?
Mo5 O18 1.710(4) . ?
Mo5 O3 1.922(4) . ?
Mo5 O10 1.938(4) . ?
Mo5 O13 2.278(4) . ?
Mo5 O5 2.384(4) . ?
Ni1 N5 2.081(5) . ?
Ni1 N10 2.092(5) . ?
Ni1 N2 2.097(5) . ?
Ni1 N9 2.101(5) . ?
Ni1 N1 2.105(5) . ?
Ni1 N6 2.134(5) . ?
Ni2 N22 2.075(5) . ?
Ni2 N14 2.077(5) . ?
Ni2 N18 2.105(5) . ?
Ni2 N17 2.108(5) . ?
Ni2 N21 2.123(5) . ?
Ni2 N13 2.136(5) . ?
P1 O13 1.520(4) . ?
P1 O6 1.539(4) . ?
P1 O7 1.541(4) . ?
P1 C51 1.787(6) . ?
P2 O14 1.514(4) . ?
P2 O11 1.529(4) . ?
P2 O5 1.531(4) . ?
P2 C61 1.787(6) . ?
N1 C1 1.330(7) . ?
N1 C3 1.367(7) . ?
N2 C2 1.325(7) . ?
N2 C5 1.374(7) . ?
N3 C1 1.344(7) . ?
N3 C4 1.371(7) . ?
N3 H3A 0.8600 . ?
N4 C2 1.342(7) . ?
N4 C6 1.371(8) . ?
N4 H4A 0.8600 . ?
N5 C7 1.335(7) . ?
N5 C9 1.361(8) . ?
N6 C8 1.319(8) . ?
N6 C11 1.376(8) . ?
N7 C7 1.341(8) . ?
N7 C10 1.374(9) . ?
N7 H7A 0.8600 . ?
N8 C8 1.342(8) . ?
N8 C12 1.365(9) . ?
N8 H8A 0.8600 . ?
N9 C13 1.323(7) . ?
N9 C15 1.369(8) . ?
N10 C14 1.313(7) . ?
N10 C17 1.371(8) . ?
N11 C13 1.341(8) . ?
N11 C16 1.370(8) . ?
N11 H11A 0.8600 . ?
N12 C14 1.348(7) . ?
N12 C18 1.360(8) . ?
N12 H12A 0.8600 . ?
N13 C19 1.321(7) . ?
N13 C21 1.382(8) . ?
N14 C20 1.326(7) . ?
N14 C23 1.371(8) . ?
N15 C19 1.341(7) . ?
N15 C22 1.359(8) . ?
N15 H15A 0.8600 . ?
N16 C20 1.329(7) . ?
N16 C24 1.354(7) . ?
N16 H16A 0.8600 . ?
N17 C25 1.320(8) . ?
N17 C27 1.363(7) . ?
N18 C26 1.326(8) . ?
N18 C29 1.378(8) . ?
N19 C25 1.343(8) . ?
N19 C28 1.370(8) . ?
N19 H19A 0.8600 . ?
N20 C26 1.327(8) . ?
N20 C30 1.370(8) . ?
N20 H20A 0.8600 . ?
N21 C31 1.324(9) . ?
N21 C33 1.387(8) . ?
N22 C32 1.328(8) . ?
N22 C35 1.374(8) . ?
N23 C31 1.341(8) . ?
N23 C34 1.385(10) . ?
N23 H23A 0.8600 . ?
N24 C32 1.341(8) . ?
N24 C36 1.369(9) . ?
N24 H24A 0.8600 . ?
C1 C2 1.432(8) . ?
C3 C4 1.350(8) . ?
C3 H3B 0.9300 . ?
C4 H4B 0.9300 . ?
C5 C6 1.342(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.442(9) . ?
C9 C10 1.352(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.332(10) . ?
C11 H11B 0.9300 . ?
C12 H12B 0.9300 . ?
C13 C14 1.453(9) . ?
C15 C16 1.335(9) . ?
C15 H15B 0.9300 . ?
C16 H16B 0.9300 . ?
C17 C18 1.355(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.448(8) . ?
C21 C22 1.349(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.342(9) . ?
C23 H23B 0.9300 . ?
C24 H24B 0.9300 . ?
C25 C26 1.457(9) . ?
C27 C28 1.351(9) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.344(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.427(9) . ?
C33 C34 1.343(11) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.349(9) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C51 C52 1.374(9) . ?
C51 C56 1.396(9) . ?
C52 C53 1.401(10) . ?
C52 H52A 0.9300 . ?
C53 C54 1.374(12) . ?
C53 H53A 0.9300 . ?
C54 C55 1.355(13) . ?
C54 H54A 0.9300 . ?
C55 C56 1.403(11) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C61 C66 1.359(8) . ?
C61 C62 1.391(8) . ?
C62 C63 1.399(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.345(10) . ?
C63 H63A 0.9300 . ?
C64 C65 1.380(10) . ?
C64 H64A 0.9300 . ?
C65 C66 1.374(9) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?

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
O20 Mo1 O21 103.4(2) . . ?
O20 Mo1 O2 98.18(19) . . ?
O21 Mo1 O2 103.88(19) . . ?
O20 Mo1 O1 102.59(19) . . ?
O21 Mo1 O1 97.34(19) . . ?
O2 Mo1 O1 145.87(16) . . ?
O20 Mo1 O11 164.86(18) . . ?
O21 Mo1 O11 90.00(18) . . ?
O2 Mo1 O11 71.34(15) . . ?
O1 Mo1 O11 82.36(15) . . ?
O20 Mo1 O6 88.68(18) . . ?
O21 Mo1 O6 165.68(18) . . ?
O2 Mo1 O6 81.65(15) . . ?
O1 Mo1 O6 72.14(14) . . ?
O11 Mo1 O6 79.16(13) . . ?
O9 Mo2 O16 103.0(2) . . ?
O9 Mo2 O3 101.7(2) . . ?
O16 Mo2 O3 99.15(19) . . ?
O9 Mo2 O4 101.5(2) . . ?
O16 Mo2 O4 99.42(18) . . ?
O3 Mo2 O4 145.98(17) . . ?
O9 Mo2 O14 84.51(17) . . ?
O16 Mo2 O14 172.40(17) . . ?
O3 Mo2 O14 80.19(16) . . ?
O4 Mo2 O14 77.69(15) . . ?
O9 Mo2 O7 169.29(18) . . ?
O16 Mo2 O7 84.71(17) . . ?
O3 Mo2 O7 84.10(15) . . ?
O4 Mo2 O7 69.56(15) . . ?
O14 Mo2 O7 87.69(13) . . ?
O12 Mo3 O17 105.1(2) . . ?
O12 Mo3 O4 98.2(2) . . ?
O17 Mo3 O4 99.79(19) . . ?
O12 Mo3 O2 100.48(19) . . ?
O17 Mo3 O2 95.25(18) . . ?
O4 Mo3 O2 151.98(16) . . ?
O12 Mo3 O7 160.15(18) . . ?
O17 Mo3 O7 94.13(18) . . ?
O4 Mo3 O7 73.20(15) . . ?
O2 Mo3 O7 82.29(15) . . ?
O12 Mo3 O11 89.04(18) . . ?
O17 Mo3 O11 162.18(18) . . ?
O4 Mo3 O11 88.59(15) . . ?
O2 Mo3 O11 71.14(14) . . ?
O7 Mo3 O11 73.13(13) . . ?
O8 Mo4 O15 104.8(2) . . ?
O8 Mo4 O10 96.3(2) . . ?
O15 Mo4 O10 99.47(18) . . ?
O8 Mo4 O1 101.30(19) . . ?
O15 Mo4 O1 96.73(18) . . ?
O10 Mo4 O1 152.12(16) . . ?
O8 Mo4 O5 158.89(17) . . ?
O15 Mo4 O5 95.36(18) . . ?
O10 Mo4 O5 73.88(15) . . ?
O1 Mo4 O5 82.17(15) . . ?
O8 Mo4 O6 88.56(17) . . ?
O15 Mo4 O6 163.75(17) . . ?
O10 Mo4 O6 87.98(15) . . ?
O1 Mo4 O6 71.17(14) . . ?
O5 Mo4 O6 72.72(13) . . ?
O19 Mo5 O18 103.7(2) . . ?
O19 Mo5 O3 102.9(2) . . ?
O18 Mo5 O3 100.3(2) . . ?
O19 Mo5 O10 99.5(2) . . ?
O18 Mo5 O10 100.3(2) . . ?
O3 Mo5 O10 144.83(17) . . ?
O19 Mo5 O13 87.05(19) . . ?
O18 Mo5 O13 169.15(18) . . ?
O3 Mo5 O13 78.63(16) . . ?
O10 Mo5 O13 75.80(15) . . ?
O19 Mo5 O5 168.75(19) . . ?
O18 Mo5 O5 82.53(18) . . ?
O3 Mo5 O5 84.90(15) . . ?
O10 Mo5 O5 69.95(15) . . ?
O13 Mo5 O5 86.62(13) . . ?
N5 Ni1 N10 167.98(19) . . ?
N5 Ni1 N2 97.62(19) . . ?
N10 Ni1 N2 89.83(19) . . ?
N5 Ni1 N9 95.8(2) . . ?
N10 Ni1 N9 79.1(2) . . ?
N2 Ni1 N9 162.20(19) . . ?
N5 Ni1 N1 92.74(19) . . ?
N10 Ni1 N1 97.93(19) . . ?
N2 Ni1 N1 79.28(19) . . ?
N9 Ni1 N1 88.44(19) . . ?
N5 Ni1 N6 78.8(2) . . ?
N10 Ni1 N6 92.1(2) . . ?
N2 Ni1 N6 88.59(19) . . ?
N9 Ni1 N6 105.53(19) . . ?
N1 Ni1 N6 164.2(2) . . ?
N22 Ni2 N14 90.8(2) . . ?
N22 Ni2 N18 171.5(2) . . ?
N14 Ni2 N18 89.7(2) . . ?
N22 Ni2 N17 92.5(2) . . ?
N14 Ni2 N17 91.5(2) . . ?
N18 Ni2 N17 78.9(2) . . ?
N22 Ni2 N21 79.4(2) . . ?
N14 Ni2 N21 167.0(2) . . ?
N18 Ni2 N21 101.2(2) . . ?
N17 Ni2 N21 97.3(2) . . ?
N22 Ni2 N13 100.5(2) . . ?
N14 Ni2 N13 79.1(2) . . ?
N18 Ni2 N13 88.0(2) . . ?
N17 Ni2 N13 164.0(2) . . ?
N21 Ni2 N13 94.2(2) . . ?
O13 P1 O6 111.8(2) . . ?
O13 P1 O7 108.3(2) . . ?
O6 P1 O7 111.3(2) . . ?
O13 P1 C51 107.7(3) . . ?
O6 P1 C51 108.0(3) . . ?
O7 P1 C51 109.6(2) . . ?
O14 P2 O11 111.4(2) . . ?
O14 P2 O5 108.1(2) . . ?
O11 P2 O5 111.5(2) . . ?
O14 P2 C61 109.7(3) . . ?
O11 P2 C61 106.5(3) . . ?
O5 P2 C61 109.7(3) . . ?
Mo1 O1 Mo4 123.79(19) . . ?
Mo1 O2 Mo3 123.2(2) . . ?
Mo2 O3 Mo5 148.5(2) . . ?
Mo3 O4 Mo2 123.5(2) . . ?
P2 O5 Mo4 131.5(2) . . ?
P2 O5 Mo5 132.5(2) . . ?
Mo4 O5 Mo5 94.43(14) . . ?
P1 O6 Mo1 127.4(2) . . ?
P1 O6 Mo4 127.0(2) . . ?
Mo1 O6 Mo4 92.82(13) . . ?
P1 O7 Mo3 131.3(2) . . ?
P1 O7 Mo2 133.1(2) . . ?
Mo3 O7 Mo2 93.13(14) . . ?
Mo4 O10 Mo5 121.6(2) . . ?
P2 O11 Mo3 128.7(2) . . ?
P2 O11 Mo1 125.9(2) . . ?
Mo3 O11 Mo1 94.18(13) . . ?
P1 O13 Mo5 121.2(2) . . ?
P2 O14 Mo2 121.5(2) . . ?
C1 N1 C3 105.7(5) . . ?
C1 N1 Ni1 111.8(4) . . ?
C3 N1 Ni1 141.6(4) . . ?
C2 N2 C5 105.6(5) . . ?
C2 N2 Ni1 112.3(4) . . ?
C5 N2 Ni1 140.0(4) . . ?
C1 N3 C4 107.4(5) . . ?
C1 N3 H3A 126.3 . . ?
C4 N3 H3A 126.3 . . ?
C2 N4 C6 107.1(5) . . ?
C2 N4 H4A 126.4 . . ?
C6 N4 H4A 126.4 . . ?
C7 N5 C9 105.8(5) . . ?
C7 N5 Ni1 112.8(4) . . ?
C9 N5 Ni1 141.4(4) . . ?
C8 N6 C11 105.6(6) . . ?
C8 N6 Ni1 110.8(4) . . ?
C11 N6 Ni1 138.9(5) . . ?
C7 N7 C10 107.5(6) . . ?
C7 N7 H7A 126.2 . . ?
C10 N7 H7A 126.2 . . ?
C8 N8 C12 106.9(6) . . ?
C8 N8 H8A 126.6 . . ?
C12 N8 H8A 126.6 . . ?
C13 N9 C15 106.2(6) . . ?
C13 N9 Ni1 112.7(4) . . ?
C15 N9 Ni1 139.6(5) . . ?
C14 N10 C17 106.0(5) . . ?
C14 N10 Ni1 113.0(4) . . ?
C17 N10 Ni1 141.0(4) . . ?
C13 N11 C16 106.0(5) . . ?
C13 N11 H11A 127.0 . . ?
C16 N11 H11A 127.0 . . ?
C14 N12 C18 106.3(5) . . ?
C14 N12 H12A 126.8 . . ?
C18 N12 H12A 126.8 . . ?
C19 N13 C21 105.3(6) . . ?
C19 N13 Ni2 111.2(4) . . ?
C21 N13 Ni2 140.2(5) . . ?
C20 N14 C23 105.2(5) . . ?
C20 N14 Ni2 113.4(4) . . ?
C23 N14 Ni2 140.4(4) . . ?
C19 N15 C22 107.4(6) . . ?
C19 N15 H15A 126.3 . . ?
C22 N15 H15A 126.3 . . ?
C20 N16 C24 107.4(5) . . ?
C20 N16 H16A 126.3 . . ?
C24 N16 H16A 126.3 . . ?
C25 N17 C27 106.1(5) . . ?
C25 N17 Ni2 112.5(4) . . ?
C27 N17 Ni2 141.0(5) . . ?
C26 N18 C29 104.6(6) . . ?
C26 N18 Ni2 112.5(4) . . ?
C29 N18 Ni2 139.7(5) . . ?
C25 N19 C28 106.9(6) . . ?
C25 N19 H19A 126.6 . . ?
C28 N19 H19A 126.6 . . ?
C26 N20 C30 107.3(6) . . ?
C26 N20 H20A 126.4 . . ?
C30 N20 H20A 126.4 . . ?
C31 N21 C33 106.0(6) . . ?
C31 N21 Ni2 110.8(4) . . ?
C33 N21 Ni2 143.1(5) . . ?
C32 N22 C35 105.9(6) . . ?
C32 N22 Ni2 113.1(5) . . ?
C35 N22 Ni2 141.0(5) . . ?
C31 N23 C34 106.4(7) . . ?
C31 N23 H23A 126.8 . . ?
C34 N23 H23A 126.8 . . ?
C32 N24 C36 107.6(6) . . ?
C32 N24 H24A 126.2 . . ?
C36 N24 H24A 126.2 . . ?
N1 C1 N3 110.7(5) . . ?
N1 C1 C2 118.2(5) . . ?
N3 C1 C2 130.9(6) . . ?
N2 C2 N4 110.9(5) . . ?
N2 C2 C1 117.5(5) . . ?
N4 C2 C1 131.6(6) . . ?
C4 C3 N1 109.9(6) . . ?
C4 C3 H3B 125.0 . . ?
N1 C3 H3B 125.0 . . ?
C3 C4 N3 106.2(6) . . ?
C3 C4 H4B 126.9 . . ?
N3 C4 H4B 126.9 . . ?
C6 C5 N2 109.7(6) . . ?
C6 C5 H5A 125.2 . . ?
N2 C5 H5A 125.2 . . ?
C5 C6 N4 106.6(6) . . ?
C5 C6 H6A 126.7 . . ?
N4 C6 H6A 126.7 . . ?
N5 C7 N7 110.5(6) . . ?
N5 C7 C8 117.5(6) . . ?
N7 C7 C8 131.9(6) . . ?
N6 C8 N8 111.0(6) . . ?
N6 C8 C7 117.6(6) . . ?
N8 C8 C7 131.3(7) . . ?
C10 C9 N5 110.1(7) . . ?
C10 C9 H9A 124.9 . . ?
N5 C9 H9A 124.9 . . ?
C9 C10 N7 106.0(7) . . ?
C9 C10 H10A 127.0 . . ?
N7 C10 H10A 127.0 . . ?
C12 C11 N6 109.5(7) . . ?
C12 C11 H11B 125.2 . . ?
N6 C11 H11B 125.2 . . ?
C11 C12 N8 107.1(7) . . ?
C11 C12 H12B 126.5 . . ?
N8 C12 H12B 126.5 . . ?
N9 C13 N11 111.1(6) . . ?
N9 C13 C14 117.0(6) . . ?
N11 C13 C14 131.7(6) . . ?
N10 C14 N12 111.6(6) . . ?
N10 C14 C13 117.9(6) . . ?
N12 C14 C13 130.5(6) . . ?
C16 C15 N9 108.7(6) . . ?
C16 C15 H15B 125.6 . . ?
N9 C15 H15B 125.6 . . ?
C15 C16 N11 108.0(6) . . ?
C15 C16 H16B 126.0 . . ?
N11 C16 H16B 126.0 . . ?
C18 C17 N10 108.7(6) . . ?
C18 C17 H17A 125.6 . . ?
N10 C17 H17A 125.6 . . ?
C17 C18 N12 107.4(6) . . ?
C17 C18 H18A 126.3 . . ?
N12 C18 H18A 126.3 . . ?
N13 C19 N15 111.3(6) . . ?
N13 C19 C20 117.5(5) . . ?
N15 C19 C20 131.1(6) . . ?
N14 C20 N16 111.1(5) . . ?
N14 C20 C19 117.4(5) . . ?
N16 C20 C19 131.5(6) . . ?
C22 C21 N13 109.2(6) . . ?
C22 C21 H21A 125.4 . . ?
N13 C21 H21A 125.4 . . ?
C21 C22 N15 106.8(6) . . ?
C21 C22 H22A 126.6 . . ?
N15 C22 H22A 126.6 . . ?
C24 C23 N14 109.3(6) . . ?
C24 C23 H23B 125.3 . . ?
N14 C23 H23B 125.3 . . ?
C23 C24 N16 106.9(6) . . ?
C23 C24 H24B 126.5 . . ?
N16 C24 H24B 126.5 . . ?
N17 C25 N19 111.0(6) . . ?
N17 C25 C26 117.9(6) . . ?
N19 C25 C26 131.2(6) . . ?
N18 C26 N20 111.9(6) . . ?
N18 C26 C25 117.0(6) . . ?
N20 C26 C25 131.0(6) . . ?
C28 C27 N17 109.5(6) . . ?
C28 C27 H27A 125.3 . . ?
N17 C27 H27A 125.3 . . ?
C27 C28 N19 106.5(6) . . ?
C27 C28 H28A 126.8 . . ?
N19 C28 H28A 126.8 . . ?
C30 C29 N18 110.0(7) . . ?
C30 C29 H29A 125.0 . . ?
N18 C29 H29A 125.0 . . ?
C29 C30 N20 106.2(7) . . ?
C29 C30 H30A 126.9 . . ?
N20 C30 H30A 126.9 . . ?
N21 C31 N23 111.4(7) . . ?
N21 C31 C32 119.1(6) . . ?
N23 C31 C32 129.4(7) . . ?
N22 C32 N24 110.6(6) . . ?
N22 C32 C31 117.4(6) . . ?
N24 C32 C31 132.0(6) . . ?
C34 C33 N21 108.7(8) . . ?
C34 C33 H33A 125.7 . . ?
N21 C33 H33A 125.7 . . ?
C33 C34 N23 107.5(8) . . ?
C33 C34 H34A 126.3 . . ?
N23 C34 H34A 126.3 . . ?
C36 C35 N22 109.5(7) . . ?
C36 C35 H35A 125.2 . . ?
N22 C35 H35A 125.2 . . ?
C35 C36 N24 106.4(7) . . ?
C35 C36 H36A 126.8 . . ?
N24 C36 H36A 126.8 . . ?
C52 C51 C56 119.1(6) . . ?
C52 C51 P1 122.1(5) . . ?
C56 C51 P1 118.8(5) . . ?
C51 C52 C53 120.7(7) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C54 C53 C52 119.4(8) . . ?
C54 C53 H53A 120.3 . . ?
C52 C53 H53A 120.3 . . ?
C55 C54 C53 120.7(8) . . ?
C55 C54 H54A 119.6 . . ?
C53 C54 H54A 119.6 . . ?
C54 C55 C56 120.5(9) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C51 C56 C55 119.5(8) . . ?
C51 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C66 C61 C62 119.5(6) . . ?
C66 C61 P2 120.5(5) . . ?
C62 C61 P2 120.0(5) . . ?
C61 C62 C63 117.8(7) . . ?
C61 C62 H62A 121.1 . . ?
C63 C62 H62A 121.1 . . ?
C64 C63 C62 121.6(7) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C63 C64 C65 120.5(7) . . ?
C63 C64 H64A 119.7 . . ?
C65 C64 H64A 119.7 . . ?
C66 C65 C64 118.1(7) . . ?
C66 C65 H65A 120.9 . . ?
C64 C65 H65A 120.9 . . ?
C61 C66 C65 122.4(7) . . ?
C61 C66 H66A 118.8 . . ?
C65 C66 H66A 118.8 . . ?

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
O9 Mo2 O3 Mo5 135.9(5) . . . . ?
O16 Mo2 O3 Mo5 -118.6(5) . . . . ?
O4 Mo2 O3 Mo5 3.7(7) . . . . ?
O14 Mo2 O3 Mo5 53.7(4) . . . . ?
O7 Mo2 O3 Mo5 -35.0(4) . . . . ?
O14 P2 O5 Mo4 -171.5(3) . . . . ?
O11 P2 O5 Mo4 -48.8(3) . . . . ?
C61 P2 O5 Mo4 68.9(4) . . . . ?
O14 P2 O5 Mo5 -9.5(3) . . . . ?
O11 P2 O5 Mo5 113.2(3) . . . . ?
C61 P2 O5 Mo5 -129.1(3) . . . . ?
O13 P1 O6 Mo1 153.3(2) . . . . ?
O7 P1 O6 Mo1 31.9(3) . . . . ?
C51 P1 O6 Mo1 -88.5(3) . . . . ?
O13 P1 O6 Mo4 22.5(4) . . . . ?
O7 P1 O6 Mo4 -98.9(3) . . . . ?
C51 P1 O6 Mo4 140.7(3) . . . . ?
O13 P1 O7 Mo3 -168.6(3) . . . . ?
O6 P1 O7 Mo3 -45.2(3) . . . . ?
C51 P1 O7 Mo3 74.2(4) . . . . ?
O13 P1 O7 Mo2 -11.6(4) . . . . ?
O6 P1 O7 Mo2 111.8(3) . . . . ?
C51 P1 O7 Mo2 -128.8(3) . . . . ?
O14 P2 O11 Mo3 21.6(4) . . . . ?
O5 P2 O11 Mo3 -99.2(3) . . . . ?
C61 P2 O11 Mo3 141.2(3) . . . . ?
O14 P2 O11 Mo1 155.7(2) . . . . ?
O5 P2 O11 Mo1 34.9(3) . . . . ?
C61 P2 O11 Mo1 -84.7(3) . . . . ?
O6 P1 O13 Mo5 -59.2(3) . . . . ?
O7 P1 O13 Mo5 63.9(3) . . . . ?
C51 P1 O13 Mo5 -177.6(3) . . . . ?
O11 P2 O14 Mo2 -57.7(3) . . . . ?
O5 P2 O14 Mo2 65.1(3) . . . . ?
C61 P2 O14 Mo2 -175.3(3) . . . . ?
C3 N1 C1 N3 -0.1(6) . . . . ?
Ni1 N1 C1 N3 171.3(4) . . . . ?
C3 N1 C1 C2 -175.6(5) . . . . ?
Ni1 N1 C1 C2 -4.2(7) . . . . ?
C4 N3 C1 N1 -0.6(7) . . . . ?
C4 N3 C1 C2 174.2(6) . . . . ?
C5 N2 C2 N4 0.3(7) . . . . ?
Ni1 N2 C2 N4 167.5(4) . . . . ?
C5 N2 C2 C1 -177.7(5) . . . . ?
Ni1 N2 C2 C1 -10.5(7) . . . . ?
C6 N4 C2 N2 -0.6(7) . . . . ?
C6 N4 C2 C1 177.1(7) . . . . ?
N1 C1 C2 N2 10.3(8) . . . . ?
N3 C1 C2 N2 -164.2(6) . . . . ?
N1 C1 C2 N4 -167.3(6) . . . . ?
N3 C1 C2 N4 18.3(11) . . . . ?
C1 N1 C3 C4 0.7(7) . . . . ?
Ni1 N1 C3 C4 -166.3(5) . . . . ?
N1 C3 C4 N3 -1.0(7) . . . . ?
C1 N3 C4 C3 1.0(7) . . . . ?
C2 N2 C5 C6 0.1(7) . . . . ?
Ni1 N2 C5 C6 -161.3(5) . . . . ?
N2 C5 C6 N4 -0.4(8) . . . . ?
C2 N4 C6 C5 0.6(8) . . . . ?
C9 N5 C7 N7 0.7(7) . . . . ?
Ni1 N5 C7 N7 -178.4(4) . . . . ?
C9 N5 C7 C8 -176.7(6) . . . . ?
Ni1 N5 C7 C8 4.3(7) . . . . ?
C10 N7 C7 N5 -0.1(8) . . . . ?
C10 N7 C7 C8 176.7(7) . . . . ?
C11 N6 C8 N8 0.0(7) . . . . ?
Ni1 N6 C8 N8 160.5(4) . . . . ?
C11 N6 C8 C7 -176.9(6) . . . . ?
Ni1 N6 C8 C7 -16.4(7) . . . . ?
C12 N8 C8 N6 0.3(8) . . . . ?
C12 N8 C8 C7 176.6(7) . . . . ?
N5 C7 C8 N6 8.7(9) . . . . ?
N7 C7 C8 N6 -167.9(7) . . . . ?
N5 C7 C8 N8 -167.4(7) . . . . ?
N7 C7 C8 N8 15.9(13) . . . . ?
C7 N5 C9 C10 -1.0(8) . . . . ?
Ni1 N5 C9 C10 177.6(5) . . . . ?
N5 C9 C10 N7 0.9(9) . . . . ?
C7 N7 C10 C9 -0.5(8) . . . . ?
C8 N6 C11 C12 -0.3(8) . . . . ?
Ni1 N6 C11 C12 -152.0(6) . . . . ?
N6 C11 C12 N8 0.4(9) . . . . ?
C8 N8 C12 C11 -0.4(8) . . . . ?
C15 N9 C13 N11 1.0(7) . . . . ?
Ni1 N9 C13 N11 170.0(4) . . . . ?
C15 N9 C13 C14 -175.1(5) . . . . ?
Ni1 N9 C13 C14 -6.2(7) . . . . ?
C16 N11 C13 N9 -1.0(7) . . . . ?
C16 N11 C13 C14 174.3(7) . . . . ?
C17 N10 C14 N12 0.7(7) . . . . ?
Ni1 N10 C14 N12 -179.2(4) . . . . ?
C17 N10 C14 C13 -179.8(5) . . . . ?
Ni1 N10 C14 C13 0.3(7) . . . . ?
C18 N12 C14 N10 -0.7(7) . . . . ?
C18 N12 C14 C13 179.8(6) . . . . ?
N9 C13 C14 N10 4.1(9) . . . . ?
N11 C13 C14 N10 -171.1(6) . . . . ?
N9 C13 C14 N12 -176.5(6) . . . . ?
N11 C13 C14 N12 8.4(12) . . . . ?
C13 N9 C15 C16 -0.6(8) . . . . ?
Ni1 N9 C15 C16 -164.7(5) . . . . ?
N9 C15 C16 N11 0.0(8) . . . . ?
C13 N11 C16 C15 0.6(8) . . . . ?
C14 N10 C17 C18 -0.3(8) . . . . ?
Ni1 N10 C17 C18 179.5(5) . . . . ?
N10 C17 C18 N12 -0.1(8) . . . . ?
C14 N12 C18 C17 0.5(8) . . . . ?
C21 N13 C19 N15 0.2(7) . . . . ?
Ni2 N13 C19 N15 163.9(4) . . . . ?
C21 N13 C19 C20 -176.9(5) . . . . ?
Ni2 N13 C19 C20 -13.1(7) . . . . ?
C22 N15 C19 N13 -0.3(7) . . . . ?
C22 N15 C19 C20 176.2(7) . . . . ?
C23 N14 C20 N16 0.3(7) . . . . ?
Ni2 N14 C20 N16 171.4(4) . . . . ?
C23 N14 C20 C19 -177.5(6) . . . . ?
Ni2 N14 C20 C19 -6.4(7) . . . . ?
C24 N16 C20 N14 -0.5(7) . . . . ?
C24 N16 C20 C19 176.9(7) . . . . ?
N13 C19 C20 N14 13.7(9) . . . . ?
N15 C19 C20 N14 -162.7(6) . . . . ?
N13 C19 C20 N16 -163.6(6) . . . . ?
N15 C19 C20 N16 20.0(12) . . . . ?
C19 N13 C21 C22 0.0(8) . . . . ?
Ni2 N13 C21 C22 -155.9(6) . . . . ?
N13 C21 C22 N15 -0.3(8) . . . . ?
C19 N15 C22 C21 0.4(8) . . . . ?
C20 N14 C23 C24 0.0(8) . . . . ?
Ni2 N14 C23 C24 -167.1(5) . . . . ?
N14 C23 C24 N16 -0.4(8) . . . . ?
C20 N16 C24 C23 0.5(8) . . . . ?
C27 N17 C25 N19 2.0(7) . . . . ?
Ni2 N17 C25 N19 176.1(4) . . . . ?
C27 N17 C25 C26 -178.0(6) . . . . ?
Ni2 N17 C25 C26 -3.8(7) . . . . ?
C28 N19 C25 N17 -2.5(8) . . . . ?
C28 N19 C25 C26 177.4(7) . . . . ?
C29 N18 C26 N20 -0.7(7) . . . . ?
Ni2 N18 C26 N20 -164.7(4) . . . . ?
C29 N18 C26 C25 175.4(6) . . . . ?
Ni2 N18 C26 C25 11.4(7) . . . . ?
C30 N20 C26 N18 0.1(8) . . . . ?
C30 N20 C26 C25 -175.3(7) . . . . ?
N17 C25 C26 N18 -5.2(9) . . . . ?
N19 C25 C26 N18 174.8(6) . . . . ?
N17 C25 C26 N20 169.9(7) . . . . ?
N19 C25 C26 N20 -10.0(12) . . . . ?
C25 N17 C27 C28 -0.7(8) . . . . ?
Ni2 N17 C27 C28 -172.1(5) . . . . ?
N17 C27 C28 N19 -0.8(8) . . . . ?
C25 N19 C28 C27 2.0(8) . . . . ?
C26 N18 C29 C30 1.1(8) . . . . ?
Ni2 N18 C29 C30 157.8(6) . . . . ?
N18 C29 C30 N20 -1.1(8) . . . . ?
C26 N20 C30 C29 0.6(8) . . . . ?
C33 N21 C31 N23 0.2(9) . . . . ?
Ni2 N21 C31 N23 -179.9(5) . . . . ?
C33 N21 C31 C32 178.6(6) . . . . ?
Ni2 N21 C31 C32 -1.6(8) . . . . ?
C34 N23 C31 N21 -0.2(10) . . . . ?
C34 N23 C31 C32 -178.3(8) . . . . ?
C35 N22 C32 N24 2.0(8) . . . . ?
Ni2 N22 C32 N24 -177.9(4) . . . . ?
C35 N22 C32 C31 -176.8(6) . . . . ?
Ni2 N22 C32 C31 3.2(8) . . . . ?
C36 N24 C32 N22 -1.4(8) . . . . ?
C36 N24 C32 C31 177.3(8) . . . . ?
N21 C31 C32 N22 -1.1(10) . . . . ?
N23 C31 C32 N22 176.9(8) . . . . ?
N21 C31 C32 N24 -179.7(7) . . . . ?
N23 C31 C32 N24 -1.7(14) . . . . ?
C31 N21 C33 C34 -0.2(9) . . . . ?
Ni2 N21 C33 C34 180.0(6) . . . . ?
N21 C33 C34 N23 0.1(10) . . . . ?
C31 N23 C34 C33 0.0(10) . . . . ?
C32 N22 C35 C36 -1.9(8) . . . . ?
Ni2 N22 C35 C36 178.0(6) . . . . ?
N22 C35 C36 N24 1.1(9) . . . . ?
C32 N24 C36 C35 0.1(8) . . . . ?
O13 P1 C51 C52 128.1(5) . . . . ?
O6 P1 C51 C52 7.2(6) . . . . ?
O7 P1 C51 C52 -114.2(5) . . . . ?
O13 P1 C51 C56 -50.0(6) . . . . ?
O6 P1 C51 C56 -170.9(5) . . . . ?
O7 P1 C51 C56 67.6(5) . . . . ?
C56 C51 C52 C53 2.1(10) . . . . ?
P1 C51 C52 C53 -176.0(5) . . . . ?
C51 C52 C53 C54 -1.7(11) . . . . ?
C52 C53 C54 C55 1.7(12) . . . . ?
C53 C54 C55 C56 -2.1(13) . . . . ?
C52 C51 C56 C55 -2.5(10) . . . . ?
P1 C51 C56 C55 175.7(5) . . . . ?
C54 C55 C56 C51 2.6(12) . . . . ?
O14 P2 C61 C66 88.9(5) . . . . ?
O11 P2 C61 C66 -31.7(6) . . . . ?
O5 P2 C61 C66 -152.5(5) . . . . ?
O14 P2 C61 C62 -90.4(6) . . . . ?
O11 P2 C61 C62 149.0(5) . . . . ?
O5 P2 C61 C62 28.2(6) . . . . ?
C66 C61 C62 C63 0.7(10) . . . . ?
P2 C61 C62 C63 -180.0(6) . . . . ?
C61 C62 C63 C64 -1.4(12) . . . . ?
C62 C63 C64 C65 -0.1(13) . . . . ?
C63 C64 C65 C66 2.2(12) . . . . ?
C62 C61 C66 C65 1.4(10) . . . . ?
P2 C61 C66 C65 -177.9(5) . . . . ?
C64 C65 C66 C61 -2.9(11) . . . . ?

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
N3 H3A O17 0.86 2.01 2.821(7) 155.8 3_666
N4 H4A O2 0.86 1.88 2.734(6) 171.0 3_666
N7 H7A O18 0.86 1.89 2.696(7) 154.9 2_745
N8 H8A O1W 0.86 2.16 2.876(8) 140.9 .
N11 H11A O10 0.86 1.91 2.744(7) 162.7 .
N12 H12A O13 0.86 1.96 2.812(6) 170.7 .
N15 H15A O21 0.86 2.05 2.913(7) 175.8 .
N16 H16A O1 0.86 1.96 2.788(6) 161.2 .
N19 H19A O16 0.86 2.22 2.939(7) 141.5 4_676
N20 H20A O16 0.86 2.06 2.841(7) 150.7 4_676
N23 H23A O9 0.86 2.33 2.964(8) 130.9 3_776
N24 H24A O14 0.86 1.92 2.762(7) 165.0 3_776

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.111

