# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_101611_0m
_database_code_depnum_ccdc_archive 'CCDC 2261568'
loop_
_audit_author_name
_audit_author_address
'Meng Cao'
;Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H40 Mo5 N3 O32.50 Sr2'
_chemical_formula_weight         1581.56

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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                   16.1134(16)
_cell_length_b                   15.6367(11)
_cell_length_c                   18.9562(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.944(4)
_cell_angle_gamma                90
_cell_volume                     4568.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.68

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_F_000             3076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.752
_shelx_estimated_absorpt_T_min   0.4769
_shelx_estimated_absorpt_T_max   0.7453
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40951
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         25.719
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8655
_reflns_number_gt                7408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0480P)²+6.2365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8655
_refine_ls_number_parameters     631
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.041
_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 0.82973(3) 0.35861(2) 0.65798(2) 0.00806(10) Uani 1 1 d . . . . .
Mo2 Mo 0.79740(3) 0.43742(2) 0.53817(2) 0.00779(10) Uani 1 1 d . . . . .
Mo3 Mo 0.77624(3) 0.27925(2) 0.53924(2) 0.00781(10) Uani 1 1 d . . . . .
Mo4 Mo 0.78630(3) 0.57137(3) 0.70121(2) 0.01101(11) Uani 1 1 d . . . . .
Mo5 Mo 0.74762(3) 0.16177(2) 0.70403(2) 0.00899(11) Uani 1 1 d . . . . .
Sr1 Sr 0.40700(3) 0.61883(3) 0.68351(2) 0.01156(11) Uani 1 1 d . . . . .
Sr2 Sr 0.44852(3) 0.34433(3) 0.74573(2) 0.01329(12) Uani 1 1 d . . . . .
O1 O 0.7125(2) 0.3708(2) 0.57915(17) 0.0103(7) Uani 1 1 d . . . . .
O2 O 0.8987(2) 0.4386(2) 0.61936(17) 0.0119(7) Uani 1 1 d . . . . .
O3 O 0.8317(2) 0.34822(19) 0.48251(17) 0.0105(7) Uani 1 1 d . . . . .
O4 O 0.8768(2) 0.2589(2) 0.61954(17) 0.0110(7) Uani 1 1 d . . . . .
O5 O 0.7923(2) 0.4556(2) 0.71207(17) 0.0137(7) Uani 1 1 d . . . . .
O6 O 0.8926(2) 0.5980(2) 0.70970(19) 0.0159(8) Uani 1 1 d . . . . .
O7 O 0.7721(3) 0.6058(2) 0.78302(19) 0.0200(8) Uani 1 1 d . . . . .
O8 O 0.7757(2) 0.27464(19) 0.71586(17) 0.0108(7) Uani 1 1 d . . . . .
O9 O 0.8424(2) 0.1146(2) 0.70282(18) 0.0142(8) Uani 1 1 d . . . . .
O10 O 0.7351(2) 0.1306(2) 0.78865(18) 0.0127(7) Uani 1 1 d . . . . .
O11 O 0.7545(2) 0.5506(2) 0.58111(17) 0.0098(7) Uani 1 1 d . . . . .
O12 O 0.6954(2) 0.46844(19) 0.44318(17) 0.0100(7) Uani 1 1 d . . . . .
O13 O 0.6281(2) 0.5460(2) 0.34770(18) 0.0181(8) Uani 1 1 d . . . . .
O14 O 0.7412(2) 0.6891(2) 0.64973(18) 0.0165(8) Uani 1 1 d . . . . .
O15 O 0.6613(3) 0.7573(2) 0.5507(2) 0.0233(9) Uani 1 1 d . . . . .
O16 O 0.6383(2) 0.5560(2) 0.66802(19) 0.0180(8) Uani 1 1 d . . . . .
O17 O 0.4990(2) 0.5706(3) 0.6070(2) 0.0247(9) Uani 1 1 d . . . . .
O18 O 0.7071(2) 0.1892(2) 0.58485(16) 0.0097(7) Uani 1 1 d . . . . .
O19 O 0.6647(2) 0.2742(2) 0.44578(17) 0.0138(7) Uani 1 1 d . . . . .
O20 O 0.5606(2) 0.2203(2) 0.35584(18) 0.0183(8) Uani 1 1 d . . . . .
O21 O 0.6695(2) 0.05832(19) 0.64783(17) 0.0125(7) Uani 1 1 d . . . . .
O22 O 0.5363(2) 0.0416(2) 0.57139(18) 0.0186(8) Uani 1 1 d . . . . .
O23 O 0.6039(2) 0.2046(2) 0.68860(17) 0.0120(7) Uani 1 1 d . . . . .
O24 O 0.4754(2) 0.2666(2) 0.63932(19) 0.0218(9) Uani 1 1 d . . . . .
O25 O 0.4866(3) 0.5037(2) 0.79282(19) 0.0199(8) Uani 1 1 d . . . . .
O26 O 0.6029(3) 0.3944(3) 0.7334(2) 0.0357(11) Uani 1 1 d . . . . .
H26A H 0.628417 0.438963 0.724676 0.043 Uiso 1 1 d R U . . .
H26B H 0.629123 0.347760 0.728874 0.043 Uiso 1 1 d R U . . .
O27 O 0.2833(3) 0.2946(3) 0.6952(3) 0.0442(13) Uani 1 1 d . . . . .
H27A H 0.271226 0.243996 0.718722 0.053 Uiso 1 1 d R U . . .
H27B H 0.245877 0.300226 0.646332 0.053 Uiso 1 1 d R U . . .
O28 O 0.3639(3) 0.3733(3) 0.8389(3) 0.0425(13) Uani 1 1 d . . . . .
H28A H 0.346015 0.424137 0.841378 0.051 Uiso 1 1 d R U . . .
H28B H 0.363935 0.346427 0.878155 0.051 Uiso 1 1 d R U . . .
O29 O 0.5660(2) 0.6722(2) 0.74673(19) 0.0188(8) Uani 1 1 d . . . . .
H29A H 0.581367 0.656547 0.792121 0.023 Uiso 1 1 d R U . . .
H29B H 0.597992 0.712684 0.739059 0.023 Uiso 1 1 d R U . . .
N1 N 0.9520(3) 0.3520(2) 0.7515(2) 0.0113(9) Uani 1 1 d . . . . .
N2 N 0.8748(3) 0.5207(3) 0.4873(2) 0.0124(9) Uani 1 1 d . . . . .
N3 N 0.8221(3) 0.1689(3) 0.4866(2) 0.0128(9) Uani 1 1 d . . . . .
C1 C 0.9996(4) 0.4243(3) 0.7728(3) 0.0147(11) Uani 1 1 d . . . . .
H1 H 0.977853 0.476905 0.749633 0.018 Uiso 1 1 calc R U . . .
C2 C 1.0785(4) 0.4238(3) 0.8270(3) 0.0190(12) Uani 1 1 d . . . . .
H2 H 1.110834 0.475132 0.840139 0.023 Uiso 1 1 calc R U . . .
C3 C 1.1100(4) 0.3477(3) 0.8617(3) 0.0247(13) Uani 1 1 d . . . . .
H3 H 1.164072 0.345977 0.899056 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0608(4) 0.2738(3) 0.8410(3) 0.0216(12) Uani 1 1 d . . . . .
H4 H 1.080241 0.220826 0.864518 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9832(4) 0.2792(3) 0.7855(3) 0.0181(12) Uani 1 1 d . . . . .
H5 H 0.950452 0.228304 0.770750 0.022 Uiso 1 1 calc R U . . .
C6 C 0.9259(4) 0.5819(3) 0.5262(3) 0.0195(12) Uani 1 1 d . . . . .
H6 H 0.933742 0.584955 0.577834 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9677(4) 0.6408(3) 0.4947(4) 0.0293(15) Uani 1 1 d . . . . .
H7 H 1.003042 0.683890 0.523948 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9575(4) 0.6364(4) 0.4204(4) 0.0329(16) Uani 1 1 d . . . . .
H8 H 0.986291 0.675925 0.397604 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9055(4) 0.5743(4) 0.3798(3) 0.0295(14) Uani 1 1 d . . . . .
H9 H 0.896674 0.571353 0.328104 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8657(4) 0.5159(3) 0.4138(3) 0.0180(11) Uani 1 1 d . . . . .
H10 H 0.831433 0.471578 0.385405 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8190(3) 0.1730(3) 0.4148(3) 0.0144(11) Uani 1 1 d . . . . .
H11 H 0.798408 0.223627 0.387662 0.017 Uiso 1 1 calc R U . . .
C12 C 0.8452(4) 0.1050(4) 0.3797(3) 0.0262(14) Uani 1 1 d . . . . .
H12 H 0.841684 0.108661 0.328899 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8766(4) 0.0313(3) 0.4193(3) 0.0251(13) Uani 1 1 d . . . . .
H13 H 0.895699 -0.015799 0.396421 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8796(4) 0.0281(4) 0.4928(3) 0.0277(14) Uani 1 1 d . . . . .
H14 H 0.900455 -0.021575 0.521301 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8519(4) 0.0976(3) 0.5244(3) 0.0185(12) Uani 1 1 d . . . . .
H15 H 0.853945 0.094853 0.574972 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6695(3) 0.5419(3) 0.4138(3) 0.0110(10) Uani 1 1 d . . . . .
C17 C 0.6914(3) 0.6211(3) 0.4609(3) 0.0120(10) Uani 1 1 d . . . . .
H17A H 0.650435 0.667356 0.437851 0.014 Uiso 1 1 calc R U . . .
H17B H 0.750572 0.640275 0.462951 0.014 Uiso 1 1 calc R U . . .
C18 C 0.6867(3) 0.6059(3) 0.5399(3) 0.0117(10) Uani 1 1 d . . . . .
C19 C 0.6971(3) 0.6922(3) 0.5811(3) 0.0139(10) Uani 1 1 d . . . . .
C20 C 0.5965(3) 0.5686(3) 0.5352(3) 0.0137(11) Uani 1 1 d . . . . .
H20A H 0.551754 0.603572 0.500172 0.016 Uiso 1 1 calc R U . . .
H20B H 0.592876 0.509926 0.514873 0.016 Uiso 1 1 calc R U . . .
C21 C 0.5762(4) 0.5654(3) 0.6077(3) 0.0166(11) Uani 1 1 d . . . . .
C22 C 0.6095(3) 0.2139(3) 0.4198(2) 0.0108(10) Uani 1 1 d . . . . .
C23 C 0.6071(3) 0.1383(3) 0.4675(3) 0.0135(11) Uani 1 1 d . . . . .
H23A H 0.652824 0.097495 0.464143 0.016 Uiso 1 1 calc R U . . .
H23B H 0.550458 0.109250 0.448023 0.016 Uiso 1 1 calc R U . . .
C24 C 0.6205(3) 0.1606(3) 0.5493(3) 0.0114(10) Uani 1 1 d . . . . .
C25 C 0.6063(4) 0.0798(3) 0.5902(3) 0.0130(11) Uani 1 1 d . . . . .
C26 C 0.5549(3) 0.2282(3) 0.5575(3) 0.0138(11) Uani 1 1 d . . . . .
H26C H 0.573842 0.284695 0.544442 0.017 Uiso 1 1 calc R U . . .
H26D H 0.498011 0.215261 0.521667 0.017 Uiso 1 1 calc R U . . .
C27 C 0.5431(3) 0.2340(3) 0.6333(3) 0.0132(11) Uani 1 1 d . . . . .
H25A H 0.469921 0.508792 0.831122 0.016 Uiso 1 1 d R U . . .
H25B H 0.537546 0.523411 0.800165 0.016 Uiso 1 1 d R U . . .
O1W O 1.0316(3) 0.1571(3) 0.6394(3) 0.0492(14) Uani 1 1 d . . . . .
H1WA H 1.056677 0.152481 0.685663 0.059 Uiso 1 1 d R U . . .
H1WB H 0.982395 0.181713 0.633349 0.059 Uiso 1 1 d R U . . .
O2W O 0.3512(3) 0.0752(3) 0.5021(2) 0.0385(11) Uani 1 1 d D . . . .
H2WA H 0.341506 0.128514 0.488724 0.046 Uiso 1 1 d . U . . .
H2WB H 0.407175 0.066669 0.517706 0.046 Uiso 1 1 d . U . . .
O3W O 0.3474(3) 0.0584(4) 0.6435(2) 0.0511(14) Uani 1 1 d D . . . .
H3WA H 0.339473 0.067093 0.597667 0.061 Uiso 1 1 d . U . . .
H3WB H 0.299625 0.061048 0.654055 0.061 Uiso 1 1 d . U . . .
O4W O 0.1710(5) 0.2006(5) 0.5766(4) 0.0268(18) Uani 0.5 1 d . U P . .
H4WA H 0.122420 0.175730 0.568956 0.032 Uiso 0.5 1 d . U P . .
H4WB H 0.204912 0.172088 0.615076 0.032 Uiso 0.5 1 d . U 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 O2 1.952(3) . ?
Mo1 O4 1.965(3) . ?
Mo1 O5 2.019(3) . ?
Mo1 O1 2.048(3) . ?
Mo1 O8 2.059(3) . ?
Mo1 N1 2.236(4) . ?
Mo1 Mo3 2.4936(6) . ?
Mo1 Mo2 2.5016(6) . ?
Mo2 O2 1.889(3) . ?
Mo2 O3 1.924(3) . ?
Mo2 O1 2.044(3) . ?
Mo2 O12 2.111(3) . ?
Mo2 O11 2.146(3) . ?
Mo2 N2 2.210(4) . ?
Mo2 Mo3 2.4976(6) . ?
Mo3 O4 1.899(3) . ?
Mo3 O3 1.918(3) . ?
Mo3 O1 2.033(3) . ?
Mo3 O19 2.126(3) . ?
Mo3 O18 2.129(3) . ?
Mo3 N3 2.225(4) . ?
Mo4 O7 1.719(3) . ?
Mo4 O6 1.724(4) . ?
Mo4 O5 1.821(3) . ?
Mo4 O14 2.111(3) . ?
Mo4 O11 2.207(3) . ?
Mo4 O16 2.294(4) . ?
Mo5 O9 1.701(4) . ?
Mo5 O10 1.744(3) . ?
Mo5 O8 1.820(3) . ?
Mo5 O21 2.134(3) . ?
Mo5 O18 2.203(3) . ?
Mo5 O23 2.346(3) . ?
Mo5 Sr1 3.7814(7) 2_646 ?
Sr1 O17 2.474(4) . ?
Sr1 O10 2.502(4) 2_656 ?
Sr1 O29 2.628(4) . ?
Sr1 O13 2.668(3) 3_666 ?
Sr1 O20 2.717(3) 3_666 ?
Sr1 O25 2.763(4) . ?
Sr1 O23 2.820(3) 2_656 ?
Sr1 O12 2.836(3) 3_666 ?
Sr1 O19 2.914(3) 3_666 ?
Sr1 C16 3.148(5) 3_666 ?
Sr1 C22 3.231(5) 3_666 ?
Sr2 O24 2.498(4) . ?
Sr2 O13 2.516(3) 3_666 ?
Sr2 O20 2.538(3) 4_566 ?
Sr2 O28 2.567(4) . ?
Sr2 O25 2.657(3) . ?
Sr2 O27 2.669(5) . ?
Sr2 O26 2.682(4) . ?
Sr2 O29 2.709(3) 2_646 ?
Sr2 H29B 2.238(3) 2_646 ?
O11 C18 1.432(6) . ?
O12 C16 1.291(5) . ?
O13 C16 1.238(6) . ?
O14 C19 1.289(6) . ?
O15 C19 1.228(6) . ?
O16 C21 1.290(6) . ?
O17 C21 1.244(7) . ?
O18 C24 1.432(6) . ?
O19 C22 1.291(6) . ?
O20 C22 1.242(6) . ?
O21 C25 1.302(6) . ?
O22 C25 1.233(6) . ?
O23 C27 1.293(6) . ?
O24 C27 1.240(6) . ?
O25 H25A 0.8485 . ?
O25 H25B 0.8493 . ?
O26 H26A 0.8493 . ?
O26 H26B 0.8597 . ?
O27 H27A 0.9565 . ?
O27 H27B 0.9500 . ?
O28 H28A 0.8518 . ?
O28 H28B 0.8542 . ?
O29 H29A 0.8587 . ?
O29 H29B 0.8554 . ?
N1 C5 1.332(6) . ?
N1 C1 1.360(6) . ?
N2 C6 1.336(7) . ?
N2 C10 1.361(6) . ?
N3 C15 1.337(6) . ?
N3 C11 1.349(6) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.375(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.508(6) . ?
C17 C18 1.539(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.544(7) . ?
C18 C20 1.544(7) . ?
C20 C21 1.504(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.495(6) . ?
C23 C24 1.543(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.533(7) . ?
C24 C25 1.535(6) . ?
C26 C27 1.506(7) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
O1W H1WA 0.8552 . ?
O1W H1WB 0.8586 . ?
O2W H2WA 0.8713 . ?
O2W H2WB 0.8738 . ?
O3W H3WA 0.8504 . ?
O3W H3WB 0.8520 . ?
O4W H4WA 0.8484 . ?
O4W H4WB 0.8934 . ?

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
O2 Mo1 O4 92.68(14) . . ?
O2 Mo1 O5 89.75(14) . . ?
O4 Mo1 O5 171.65(13) . . ?
O2 Mo1 O1 99.86(13) . . ?
O4 Mo1 O1 100.20(13) . . ?
O5 Mo1 O1 87.24(13) . . ?
O2 Mo1 O8 169.59(13) . . ?
O4 Mo1 O8 87.70(13) . . ?
O5 Mo1 O8 88.47(13) . . ?
O1 Mo1 O8 90.29(13) . . ?
O2 Mo1 N1 82.03(14) . . ?
O4 Mo1 N1 84.93(14) . . ?
O5 Mo1 N1 87.51(14) . . ?
O1 Mo1 N1 174.40(14) . . ?
O8 Mo1 N1 87.65(14) . . ?
O2 Mo1 Mo3 93.75(9) . . ?
O4 Mo1 Mo3 48.65(9) . . ?
O5 Mo1 Mo3 139.15(10) . . ?
O1 Mo1 Mo3 52.06(9) . . ?
O8 Mo1 Mo3 94.30(9) . . ?
N1 Mo1 Mo3 133.29(10) . . ?
O2 Mo1 Mo2 48.27(9) . . ?
O4 Mo1 Mo2 93.16(9) . . ?
O5 Mo1 Mo2 94.41(9) . . ?
O1 Mo1 Mo2 52.25(9) . . ?
O8 Mo1 Mo2 142.11(9) . . ?
N1 Mo1 Mo2 130.19(11) . . ?
Mo3 Mo1 Mo2 60.000(16) . . ?
O2 Mo2 O3 97.84(14) . . ?
O2 Mo2 O1 102.14(14) . . ?
O3 Mo2 O1 99.78(13) . . ?
O2 Mo2 O12 165.01(13) . . ?
O3 Mo2 O12 88.58(13) . . ?
O1 Mo2 O12 90.01(13) . . ?
O2 Mo2 O11 88.85(13) . . ?
O3 Mo2 O11 169.06(12) . . ?
O1 Mo2 O11 87.17(13) . . ?
O12 Mo2 O11 82.94(12) . . ?
O2 Mo2 N2 83.45(15) . . ?
O3 Mo2 N2 84.23(14) . . ?
O1 Mo2 N2 172.50(14) . . ?
O12 Mo2 N2 83.74(14) . . ?
O11 Mo2 N2 87.97(14) . . ?
O2 Mo2 Mo3 95.21(10) . . ?
O3 Mo2 Mo3 49.33(10) . . ?
O1 Mo2 Mo3 52.01(9) . . ?
O12 Mo2 Mo3 99.22(8) . . ?
O11 Mo2 Mo3 138.95(9) . . ?
N2 Mo2 Mo3 133.08(11) . . ?
O2 Mo2 Mo1 50.45(10) . . ?
O3 Mo2 Mo1 97.10(9) . . ?
O1 Mo2 Mo1 52.37(9) . . ?
O12 Mo2 Mo1 142.38(9) . . ?
O11 Mo2 Mo1 93.84(8) . . ?
N2 Mo2 Mo1 133.76(10) . . ?
Mo3 Mo2 Mo1 59.841(15) . . ?
O4 Mo3 O3 96.67(14) . . ?
O4 Mo3 O1 103.03(13) . . ?
O3 Mo3 O1 100.42(13) . . ?
O4 Mo3 O19 168.07(13) . . ?
O3 Mo3 O19 88.43(14) . . ?
O1 Mo3 O19 86.56(13) . . ?
O4 Mo3 O18 89.35(13) . . ?
O3 Mo3 O18 169.76(12) . . ?
O1 Mo3 O18 86.19(13) . . ?
O19 Mo3 O18 84.15(12) . . ?
O4 Mo3 N3 84.96(14) . . ?
O3 Mo3 N3 85.08(14) . . ?
O1 Mo3 N3 169.57(15) . . ?
O19 Mo3 N3 84.73(14) . . ?
O18 Mo3 N3 87.22(14) . . ?
O4 Mo3 Mo1 50.97(10) . . ?
O3 Mo3 Mo1 97.55(10) . . ?
O1 Mo3 Mo1 52.60(9) . . ?
O19 Mo3 Mo1 139.15(10) . . ?
O18 Mo3 Mo1 92.68(8) . . ?
N3 Mo3 Mo1 135.91(11) . . ?
O4 Mo3 Mo2 94.94(9) . . ?
O3 Mo3 Mo2 49.57(9) . . ?
O1 Mo3 Mo2 52.43(10) . . ?
O19 Mo3 Mo2 96.56(9) . . ?
O18 Mo3 Mo2 138.32(9) . . ?
N3 Mo3 Mo2 134.43(11) . . ?
Mo1 Mo3 Mo2 60.159(15) . . ?
O7 Mo4 O6 103.31(18) . . ?
O7 Mo4 O5 103.06(16) . . ?
O6 Mo4 O5 102.17(16) . . ?
O7 Mo4 O14 91.45(15) . . ?
O6 Mo4 O14 91.81(15) . . ?
O5 Mo4 O14 156.75(14) . . ?
O7 Mo4 O11 157.63(15) . . ?
O6 Mo4 O11 93.30(15) . . ?
O5 Mo4 O11 87.67(13) . . ?
O14 Mo4 O11 72.91(12) . . ?
O7 Mo4 O16 83.06(16) . . ?
O6 Mo4 O16 167.34(15) . . ?
O5 Mo4 O16 86.75(15) . . ?
O14 Mo4 O16 76.96(14) . . ?
O11 Mo4 O16 77.94(13) . . ?
O9 Mo5 O10 103.65(16) . . ?
O9 Mo5 O8 103.28(16) . . ?
O10 Mo5 O8 104.44(15) . . ?
O9 Mo5 O21 93.77(15) . . ?
O10 Mo5 O21 92.16(14) . . ?
O8 Mo5 O21 152.39(13) . . ?
O9 Mo5 O18 94.00(14) . . ?
O10 Mo5 O18 156.71(15) . . ?
O8 Mo5 O18 85.77(13) . . ?
O21 Mo5 O18 71.35(12) . . ?
O9 Mo5 O23 168.28(14) . . ?
O10 Mo5 O23 79.62(14) . . ?
O8 Mo5 O23 86.53(14) . . ?
O21 Mo5 O23 74.76(12) . . ?
O18 Mo5 O23 80.19(12) . . ?
O9 Mo5 Sr1 132.21(11) . 2_646 ?
O10 Mo5 Sr1 32.84(12) . 2_646 ?
O8 Mo5 Sr1 106.50(11) . 2_646 ?
O21 Mo5 Sr1 75.95(9) . 2_646 ?
O18 Mo5 Sr1 124.43(9) . 2_646 ?
O23 Mo5 Sr1 48.11(8) . 2_646 ?
O17 Sr1 O10 152.56(11) . 2_656 ?
O17 Sr1 O29 72.12(12) . . ?
O10 Sr1 O29 135.33(11) 2_656 . ?
O17 Sr1 O13 72.55(13) . 3_666 ?
O10 Sr1 O13 88.27(11) 2_656 3_666 ?
O29 Sr1 O13 121.54(11) . 3_666 ?
O17 Sr1 O20 85.71(13) . 3_666 ?
O10 Sr1 O20 104.53(11) 2_656 3_666 ?
O29 Sr1 O20 65.89(11) . 3_666 ?
O13 Sr1 O20 151.48(11) 3_666 3_666 ?
O17 Sr1 O25 90.82(12) . . ?
O10 Sr1 O25 98.23(11) 2_656 . ?
O29 Sr1 O25 71.76(11) . . ?
O13 Sr1 O25 63.81(10) 3_666 . ?
O20 Sr1 O25 136.46(11) 3_666 . ?
O17 Sr1 O23 147.84(11) . 2_656 ?
O10 Sr1 O23 59.60(10) 2_656 2_656 ?
O29 Sr1 O23 75.74(11) . 2_656 ?
O13 Sr1 O23 126.01(10) 3_666 2_656 ?
O20 Sr1 O23 81.99(10) 3_666 2_656 ?
O25 Sr1 O23 78.29(10) . 2_656 ?
O17 Sr1 O12 69.95(11) . 3_666 ?
O10 Sr1 O12 82.62(10) 2_656 3_666 ?
O29 Sr1 O12 142.01(11) . 3_666 ?
O13 Sr1 O12 46.68(9) 3_666 3_666 ?
O20 Sr1 O12 108.90(9) 3_666 3_666 ?
O25 Sr1 O12 110.48(10) . 3_666 ?
O23 Sr1 O12 142.21(10) 2_656 3_666 ?
O17 Sr1 O19 80.80(12) . 3_666 ?
O10 Sr1 O19 88.43(11) 2_656 3_666 ?
O29 Sr1 O19 107.22(11) . 3_666 ?
O13 Sr1 O19 111.20(9) 3_666 3_666 ?
O20 Sr1 O19 45.44(9) 3_666 3_666 ?
O25 Sr1 O19 171.37(10) . 3_666 ?
O23 Sr1 O19 109.95(9) 2_656 3_666 ?
O12 Sr1 O19 64.77(9) 3_666 3_666 ?
O17 Sr1 C16 67.19(13) . 3_666 ?
O10 Sr1 C16 87.49(12) 2_656 3_666 ?
O29 Sr1 C16 133.12(12) . 3_666 ?
O13 Sr1 C16 22.71(11) 3_666 3_666 ?
O20 Sr1 C16 130.66(11) 3_666 3_666 ?
O25 Sr1 C16 86.35(11) . 3_666 ?
O23 Sr1 C16 140.51(11) 2_656 3_666 ?
O12 Sr1 C16 24.20(10) 3_666 3_666 ?
O19 Sr1 C16 88.49(11) 3_666 3_666 ?
O17 Sr1 C22 81.31(13) . 3_666 ?
O10 Sr1 C22 98.61(12) 2_656 3_666 ?
O29 Sr1 C22 85.21(12) . 3_666 ?
O13 Sr1 C22 132.29(11) 3_666 3_666 ?
O20 Sr1 C22 22.00(11) 3_666 3_666 ?
O25 Sr1 C22 156.96(12) . 3_666 ?
O23 Sr1 C22 96.95(10) 2_656 3_666 ?
O12 Sr1 C22 87.22(10) 3_666 3_666 ?
O19 Sr1 C22 23.53(11) 3_666 3_666 ?
C16 Sr1 C22 109.98(12) 3_666 3_666 ?
O17 Sr1 Mo5 172.00(9) . 2_656 ?
O10 Sr1 Mo5 22.21(7) 2_656 2_656 ?
O29 Sr1 Mo5 113.68(8) . 2_656 ?
O13 Sr1 Mo5 99.48(9) 3_666 2_656 ?
O20 Sr1 Mo5 101.62(8) 3_666 2_656 ?
O25 Sr1 Mo5 86.06(8) . 2_656 ?
O23 Sr1 Mo5 38.26(7) 2_656 2_656 ?
O12 Sr1 Mo5 104.27(7) 3_666 2_656 ?
O19 Sr1 Mo5 101.98(7) 3_666 2_656 ?
C16 Sr1 Mo5 105.22(9) 3_666 2_656 ?
C22 Sr1 Mo5 104.28(9) 3_666 2_656 ?
O24 Sr2 O13 85.87(12) . 3_666 ?
O24 Sr2 O20 102.78(11) . 4_566 ?
O13 Sr2 O20 159.40(12) 3_666 4_566 ?
O24 Sr2 O28 153.28(14) . . ?
O13 Sr2 O28 96.56(14) 3_666 . ?
O20 Sr2 O28 84.13(15) 4_566 . ?
O24 Sr2 O25 130.53(12) . . ?
O13 Sr2 O25 67.37(11) 3_666 . ?
O20 Sr2 O25 93.32(11) 4_566 . ?
O28 Sr2 O25 73.77(12) . . ?
O24 Sr2 O27 87.57(15) . . ?
O13 Sr2 O27 73.28(13) 3_666 . ?
O20 Sr2 O27 125.14(13) 4_566 . ?
O28 Sr2 O27 67.93(16) . . ?
O25 Sr2 O27 120.15(14) . . ?
O24 Sr2 O26 71.85(13) . . ?
O13 Sr2 O26 90.96(13) 3_666 . ?
O20 Sr2 O26 74.47(13) 4_566 . ?
O28 Sr2 O26 134.47(14) . . ?
O25 Sr2 O26 68.05(13) . . ?
O27 Sr2 O26 155.10(14) . . ?
O24 Sr2 O29 66.26(12) . 2_646 ?
O13 Sr2 O29 133.03(11) 3_666 2_646 ?
O20 Sr2 O29 67.21(11) 4_566 2_646 ?
O28 Sr2 O29 93.88(12) . 2_646 ?
O25 Sr2 O29 158.25(11) . 2_646 ?
O27 Sr2 O29 68.73(13) . 2_646 ?
O26 Sr2 O29 113.03(12) . 2_646 ?
O24 Sr2 Sr1 68.98(8) . 2_646 ?
O13 Sr2 Sr1 154.82(8) 3_666 2_646 ?
O20 Sr2 Sr1 38.00(8) 4_566 2_646 ?
O28 Sr2 Sr1 106.44(10) . 2_646 ?
O25 Sr2 Sr1 128.62(8) . 2_646 ?
O27 Sr2 Sr1 105.71(10) . 2_646 ?
O26 Sr2 Sr1 80.33(9) . 2_646 ?
O29 Sr2 Sr1 37.04(8) 2_646 2_646 ?
O24 Sr2 Sr1 107.65(9) . . ?
O13 Sr2 Sr1 31.86(8) 3_666 . ?
O20 Sr2 Sr1 128.18(8) 4_566 . ?
O28 Sr2 Sr1 86.75(10) . . ?
O25 Sr2 Sr1 35.60(8) . . ?
O27 Sr2 Sr1 97.38(10) . . ?
O26 Sr2 Sr1 76.52(9) . . ?
O29 Sr2 Sr1 164.51(8) 2_646 . ?
Sr1 Sr2 Sr1 156.346(14) 2_646 . ?
O24 Sr2 H29B 78.46(13) . 2_646 ?
O13 Sr2 H29B 127.15(13) 3_666 2_646 ?
O20 Sr2 H29B 73.28(12) 4_566 2_646 ?
O28 Sr2 H29B 78.97(13) . 2_646 ?
O25 Sr2 H29B 150.74(12) . 2_646 ?
O27 Sr2 H29B 56.08(14) . 2_646 ?
O26 Sr2 H29B 129.32(13) . 2_646 ?
O29 Sr2 H29B 16.66(3) 2_646 2_646 ?
Sr1 Sr2 H29B 50.61(10) 2_646 2_646 ?
Sr1 Sr2 H29B 153.03(10) . 2_646 ?
Mo3 O1 Mo2 75.56(12) . . ?
Mo3 O1 Mo1 75.34(12) . . ?
Mo2 O1 Mo1 75.37(12) . . ?
Mo2 O2 Mo1 81.28(13) . . ?
Mo3 O3 Mo2 81.10(13) . . ?
Mo3 O4 Mo1 80.39(13) . . ?
Mo4 O5 Mo1 134.69(19) . . ?
Mo5 O8 Mo1 132.95(18) . . ?
Mo5 O10 Sr1 124.96(17) . 2_646 ?
C18 O11 Mo2 124.7(3) . . ?
C18 O11 Mo4 112.7(3) . . ?
Mo2 O11 Mo4 120.59(14) . . ?
C16 O12 Mo2 130.2(3) . . ?
C16 O12 Sr1 91.6(3) . 3_666 ?
Mo2 O12 Sr1 136.74(13) . 3_666 ?
C16 O13 Sr2 139.2(3) . 3_666 ?
C16 O13 Sr1 101.0(3) . 3_666 ?
Sr2 O13 Sr1 118.28(13) 3_666 3_666 ?
C19 O14 Mo4 120.9(3) . . ?
C21 O16 Mo4 135.0(3) . . ?
C21 O17 Sr1 141.5(3) . . ?
C24 O18 Mo3 124.7(3) . . ?
C24 O18 Mo5 112.3(3) . . ?
Mo3 O18 Mo5 120.74(14) . . ?
C22 O19 Mo3 131.8(3) . . ?
C22 O19 Sr1 92.2(3) . 3_666 ?
Mo3 O19 Sr1 135.33(14) . 3_666 ?
C22 O20 Sr2 150.1(3) . 4_565 ?
C22 O20 Sr1 103.0(3) . 3_666 ?
Sr2 O20 Sr1 106.89(11) 4_565 3_666 ?
C25 O21 Mo5 115.3(3) . . ?
C27 O23 Mo5 133.6(3) . . ?
C27 O23 Sr1 130.1(3) . 2_646 ?
Mo5 O23 Sr1 93.63(10) . 2_646 ?
C27 O24 Sr2 129.7(3) . . ?
Sr2 O25 Sr1 110.35(12) . . ?
Sr2 O25 H25A 106.0 . . ?
Sr1 O25 H25A 112.7 . . ?
Sr2 O25 H25B 120.9 . . ?
Sr1 O25 H25B 95.8 . . ?
H25A O25 H25B 111.0 . . ?
Sr2 O26 H26A 140.4 . . ?
Sr2 O26 H26B 104.8 . . ?
H26A O26 H26B 113.4 . . ?
Sr2 O27 H27A 113.0 . . ?
Sr2 O27 H27B 127.3 . . ?
H27A O27 H27B 111.9 . . ?
Sr2 O28 H28A 117.3 . . ?
Sr2 O28 H28B 130.3 . . ?
H28A O28 H28B 109.0 . . ?
Sr1 O29 Sr2 104.57(12) . 2_656 ?
Sr1 O29 H29A 108.9 . . ?
Sr2 O29 H29A 103.5 2_656 . ?
Sr1 O29 H29B 135.5 . . ?
Sr2 O29 H29B 48.6 2_656 . ?
H29A O29 H29B 111.7 . . ?
C5 N1 C1 117.8(5) . . ?
C5 N1 Mo1 123.0(3) . . ?
C1 N1 Mo1 119.1(3) . . ?
C6 N2 C10 118.1(4) . . ?
C6 N2 Mo2 121.1(3) . . ?
C10 N2 Mo2 120.6(3) . . ?
C15 N3 C11 118.9(4) . . ?
C15 N3 Mo3 121.3(3) . . ?
C11 N3 Mo3 119.8(3) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 122.7(5) . . ?
N2 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.1(5) . . ?
N2 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N3 C11 C12 121.5(5) . . ?
N3 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N3 C15 C14 122.4(5) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O13 C16 O12 119.6(4) . . ?
O13 C16 C17 121.4(4) . . ?
O12 C16 C17 119.1(4) . . ?
O13 C16 Sr1 56.3(2) . 3_666 ?
O12 C16 Sr1 64.2(2) . 3_666 ?
C17 C16 Sr1 170.8(3) . 3_666 ?
C16 C17 C18 112.3(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O11 C18 C17 112.3(4) . . ?
O11 C18 C19 107.3(4) . . ?
C17 C18 C19 109.1(4) . . ?
O11 C18 C20 111.0(4) . . ?
C17 C18 C20 108.3(4) . . ?
C19 C18 C20 108.7(4) . . ?
O15 C19 O14 123.3(4) . . ?
O15 C19 C18 121.4(4) . . ?
O14 C19 C18 115.2(4) . . ?
C21 C20 C18 114.3(4) . . ?
C21 C20 H20A 108.7 . . ?
C18 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C18 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O17 C21 O16 122.1(5) . . ?
O17 C21 C20 118.2(5) . . ?
O16 C21 C20 119.7(5) . . ?
O20 C22 O19 119.0(4) . . ?
O20 C22 C23 122.2(4) . . ?
O19 C22 C23 118.8(4) . . ?
O20 C22 Sr1 55.0(2) . 3_666 ?
O19 C22 Sr1 64.3(2) . 3_666 ?
C23 C22 Sr1 173.8(4) . 3_666 ?
C22 C23 C24 114.1(4) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O18 C24 C26 110.0(4) . . ?
O18 C24 C25 106.7(4) . . ?
C26 C24 C25 107.9(4) . . ?
O18 C24 C23 112.0(4) . . ?
C26 C24 C23 111.1(4) . . ?
C25 C24 C23 108.9(4) . . ?
O22 C25 O21 123.0(4) . . ?
O22 C25 C24 120.7(4) . . ?
O21 C25 C24 116.1(4) . . ?
C27 C26 C24 114.9(4) . . ?
C27 C26 H26C 108.5 . . ?
C24 C26 H26C 108.5 . . ?
C27 C26 H26D 108.5 . . ?
C24 C26 H26D 108.5 . . ?
H26C C26 H26D 107.5 . . ?
O24 C27 O23 123.4(5) . . ?
O24 C27 C26 118.2(4) . . ?
O23 C27 C26 118.4(4) . . ?
H1WA O1W H1WB 108.4 . . ?
H2WA O2W H2WB 109.0 . . ?
H3WA O3W H3WB 110.8 . . ?
H4WA O4W H4WB 102.9 . . ?

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
O3 Mo2 O2 Mo1 -92.76(13) . . . . ?
O1 Mo2 O2 Mo1 9.08(14) . . . . ?
O12 Mo2 O2 Mo1 152.6(5) . . . . ?
O11 Mo2 O2 Mo1 95.93(12) . . . . ?
N2 Mo2 O2 Mo1 -175.98(14) . . . . ?
Mo3 Mo2 O2 Mo1 -43.15(9) . . . . ?
O3 Mo3 O4 Mo1 94.32(13) . . . . ?
O1 Mo3 O4 Mo1 -8.04(14) . . . . ?
O19 Mo3 O4 Mo1 -150.9(6) . . . . ?
O18 Mo3 O4 Mo1 -93.97(12) . . . . ?
N3 Mo3 O4 Mo1 178.76(14) . . . . ?
Mo2 Mo3 O4 Mo1 44.51(9) . . . . ?
O7 Mo4 O5 Mo1 -166.2(3) . . . . ?
O6 Mo4 O5 Mo1 -59.3(3) . . . . ?
O14 Mo4 O5 Mo1 66.5(5) . . . . ?
O11 Mo4 O5 Mo1 33.6(3) . . . . ?
O16 Mo4 O5 Mo1 111.7(3) . . . . ?
O9 Mo5 O8 Mo1 55.1(3) . . . . ?
O10 Mo5 O8 Mo1 163.2(2) . . . . ?
O21 Mo5 O8 Mo1 -71.6(4) . . . . ?
O18 Mo5 O8 Mo1 -38.0(2) . . . . ?
O23 Mo5 O8 Mo1 -118.4(2) . . . . ?
Sr1 Mo5 O8 Mo1 -162.7(2) 2_646 . . . ?
O9 Mo5 O10 Sr1 -153.98(18) . . . 2_646 ?
O8 Mo5 O10 Sr1 98.2(2) . . . 2_646 ?
O21 Mo5 O10 Sr1 -59.57(19) . . . 2_646 ?
O18 Mo5 O10 Sr1 -15.8(5) . . . 2_646 ?
O23 Mo5 O10 Sr1 14.51(17) . . . 2_646 ?
C5 N1 C1 C2 0.9(7) . . . . ?
Mo1 N1 C1 C2 -175.7(4) . . . . ?
N1 C1 C2 C3 -1.0(8) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C1 N1 C5 C4 0.3(8) . . . . ?
Mo1 N1 C5 C4 176.8(4) . . . . ?
C3 C4 C5 N1 -1.3(9) . . . . ?
C10 N2 C6 C7 1.5(8) . . . . ?
Mo2 N2 C6 C7 -172.8(4) . . . . ?
N2 C6 C7 C8 -0.7(9) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 C8 C9 C10 -1.6(9) . . . . ?
C6 N2 C10 C9 -2.3(7) . . . . ?
Mo2 N2 C10 C9 172.0(4) . . . . ?
C8 C9 C10 N2 2.4(9) . . . . ?
C15 N3 C11 C12 0.5(8) . . . . ?
Mo3 N3 C11 C12 -178.6(4) . . . . ?
N3 C11 C12 C13 -1.0(9) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C11 N3 C15 C14 0.1(8) . . . . ?
Mo3 N3 C15 C14 179.1(5) . . . . ?
C13 C14 C15 N3 -0.2(9) . . . . ?
Sr2 O13 C16 O12 176.1(3) 3_666 . . . ?
Sr1 O13 C16 O12 11.4(5) 3_666 . . . ?
Sr2 O13 C16 C17 -4.7(8) 3_666 . . . ?
Sr1 O13 C16 C17 -169.4(4) 3_666 . . . ?
Sr2 O13 C16 Sr1 164.7(6) 3_666 . . 3_666 ?
Mo2 O12 C16 O13 157.3(4) . . . . ?
Sr1 O12 C16 O13 -10.5(5) 3_666 . . . ?
Mo2 O12 C16 C17 -21.9(7) . . . . ?
Sr1 O12 C16 C17 170.3(4) 3_666 . . . ?
Mo2 O12 C16 Sr1 167.8(4) . . . 3_666 ?
O13 C16 C17 C18 143.0(5) . . . . ?
O12 C16 C17 C18 -37.7(6) . . . . ?
Mo2 O11 C18 C17 -41.6(5) . . . . ?
Mo4 O11 C18 C17 154.7(3) . . . . ?
Mo2 O11 C18 C19 -161.5(3) . . . . ?
Mo4 O11 C18 C19 34.8(4) . . . . ?
Mo2 O11 C18 C20 79.8(4) . . . . ?
Mo4 O11 C18 C20 -83.9(4) . . . . ?
C16 C17 C18 O11 69.0(5) . . . . ?
C16 C17 C18 C19 -172.1(4) . . . . ?
C16 C17 C18 C20 -54.0(5) . . . . ?
Mo4 O14 C19 O15 171.5(4) . . . . ?
Mo4 O14 C19 C18 -4.3(6) . . . . ?
O11 C18 C19 O15 163.3(5) . . . . ?
C17 C18 C19 O15 41.4(7) . . . . ?
C20 C18 C19 O15 -76.5(6) . . . . ?
O11 C18 C19 O14 -20.8(6) . . . . ?
C17 C18 C19 O14 -142.7(5) . . . . ?
C20 C18 C19 O14 99.4(5) . . . . ?
O11 C18 C20 C21 67.0(5) . . . . ?
C17 C18 C20 C21 -169.3(4) . . . . ?
C19 C18 C20 C21 -50.8(5) . . . . ?
Sr1 O17 C21 O16 29.6(9) . . . . ?
Sr1 O17 C21 C20 -151.7(4) . . . . ?
Mo4 O16 C21 O17 -164.4(4) . . . . ?
Mo4 O16 C21 C20 17.0(7) . . . . ?
C18 C20 C21 O17 151.2(4) . . . . ?
C18 C20 C21 O16 -30.1(6) . . . . ?
Sr2 O20 C22 O19 171.3(4) 4_565 . . . ?
Sr1 O20 C22 O19 -7.3(5) 3_666 . . . ?
Sr2 O20 C22 C23 -8.1(10) 4_565 . . . ?
Sr1 O20 C22 C23 173.3(4) 3_666 . . . ?
Sr2 O20 C22 Sr1 178.6(8) 4_565 . . 3_666 ?
Mo3 O19 C22 O20 -164.7(3) . . . . ?
Sr1 O19 C22 O20 6.6(5) 3_666 . . . ?
Mo3 O19 C22 C23 14.8(7) . . . . ?
Sr1 O19 C22 C23 -173.9(4) 3_666 . . . ?
Mo3 O19 C22 Sr1 -171.3(4) . . . 3_666 ?
O20 C22 C23 C24 -141.9(5) . . . . ?
O19 C22 C23 C24 38.6(7) . . . . ?
Mo3 O18 C24 C26 -78.7(4) . . . . ?
Mo5 O18 C24 C26 83.9(4) . . . . ?
Mo3 O18 C24 C25 164.5(3) . . . . ?
Mo5 O18 C24 C25 -32.9(4) . . . . ?
Mo3 O18 C24 C23 45.4(5) . . . . ?
Mo5 O18 C24 C23 -152.0(3) . . . . ?
C22 C23 C24 O18 -68.6(5) . . . . ?
C22 C23 C24 C26 54.9(6) . . . . ?
C22 C23 C24 C25 173.6(4) . . . . ?
Mo5 O21 C25 O22 -146.8(4) . . . . ?
Mo5 O21 C25 C24 28.4(5) . . . . ?
O18 C24 C25 O22 179.4(4) . . . . ?
C26 C24 C25 O22 61.2(6) . . . . ?
C23 C24 C25 O22 -59.5(6) . . . . ?
O18 C24 C25 O21 4.0(6) . . . . ?
C26 C24 C25 O21 -114.2(5) . . . . ?
C23 C24 C25 O21 125.1(5) . . . . ?
O18 C24 C26 C27 -73.9(5) . . . . ?
C25 C24 C26 C27 42.2(6) . . . . ?
C23 C24 C26 C27 161.4(4) . . . . ?
Sr2 O24 C27 O23 28.4(7) . . . . ?
Sr2 O24 C27 C26 -151.9(3) . . . . ?
Mo5 O23 C27 O24 -167.4(3) . . . . ?
Sr1 O23 C27 O24 36.2(7) 2_646 . . . ?
Mo5 O23 C27 C26 12.8(6) . . . . ?
Sr1 O23 C27 C26 -143.6(3) 2_646 . . . ?
C24 C26 C27 O24 -158.7(4) . . . . ?
C24 C26 C27 O23 21.1(6) . . . . ?

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
C1 H1 O6 0.95 2.33 3.252(6) 162.9 .
C2 H2 O9 0.95 2.52 3.357(6) 147.1 2_756
C4 H4 O6 0.95 2.49 3.077(6) 119.7 2_746
C5 H5 O9 0.95 2.56 3.486(6) 165.4 .
C10 H10 O10 0.95 2.58 3.521(6) 169.8 4_565
C12 H12 N1 0.95 2.68 3.428(7) 135.6 4_565
C12 H12 O5 0.95 2.35 3.185(6) 146.4 4_565
C15 H15 O9 0.95 2.50 3.440(6) 168.5 .
C17 H17A O24 0.99 2.36 3.306(6) 158.9 3_666
C17 H17B N2 0.99 2.68 3.255(7) 117.3 .
C20 H20B O12 0.99 2.51 3.106(6) 118.4 .
C26 H26C O1 0.99 2.53 3.314(6) 136.4 .
C26 H26D O15 0.99 2.57 3.497(6) 156.0 3_666
O25 H25A O21 0.85 2.52 3.159(5) 133.3 2_656
O25 H25A O22 0.85 1.95 2.769(5) 162.4 2_656
O25 H25B O29 0.85 2.63 3.161(5) 121.8 .
O25 H25B O3W 0.85 1.93 2.731(6) 156.9 2_656
O26 H26A O16 0.85 2.15 2.942(6) 154.9 .
O26 H26B O23 0.86 2.36 3.088(5) 142.5 .
O27 H27A O7 0.96 2.27 3.147(6) 152.3 2_646
O27 H27B O4W 0.95 2.17 2.849(9) 127.6 .
O28 H28A O21 0.85 2.13 2.967(5) 167.4 2_656
O28 H28B O15 0.85 2.06 2.885(6) 162.2 2_646
O29 H29A O3W 0.86 2.08 2.784(6) 138.2 2_656
O29 H29B O27 0.86 2.34 3.036(6) 139.0 2_656
O1W H1WA O6 0.86 2.09 2.914(6) 160.7 2_746
O1W H1WB O4 0.86 2.04 2.890(6) 170.3 .
O2W H2WA O15 0.87 1.93 2.790(5) 168.0 3_666
O2W H2WB O22 0.87 2.07 2.934(6) 170.5 .
O3W H3WA O2W 0.85 1.88 2.711(6) 165.2 .
O3W H3WB O7 0.85 2.01 2.787(6) 150.6 2_646
O4W H4WA O1W 0.85 2.27 2.913(10) 132.9 1_455
O4W H4WB O7 0.89 2.13 2.950(8) 152.7 2_646

_refine_diff_density_max         1.133
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_mo_072702_0m
_database_code_depnum_ccdc_archive 'CCDC 2261583'
loop_
_audit_author_name
_audit_author_address
'Meng Cao'
;Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 Mo5 N6 O29 Sr'
_chemical_formula_weight         1602.17

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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                   10.6907(6)
_cell_length_b                   15.5420(11)
_cell_length_c                   17.3408(11)
_cell_angle_alpha                67.740(2)
_cell_angle_beta                 79.773(2)
_cell_angle_gamma                80.703(3)
_cell_volume                     2610.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.276
_shelx_estimated_absorpt_T_min   0.5953
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32233
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.810
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11925
_reflns_number_gt                10224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0507P)²+13.0981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11925
_refine_ls_number_parameters     689
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.008
_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 0.32598(3) 0.67861(3) 0.14316(2) 0.01274(8) Uani 1 1 d . . . . .
Mo2 Mo 0.09595(3) 0.69942(3) 0.20156(2) 0.01376(9) Uani 1 1 d . . . . .
Mo3 Mo 0.19163(3) 0.54627(3) 0.18743(2) 0.01271(8) Uani 1 1 d . . . . .
Mo4 Mo 0.30546(4) 0.86679(3) 0.21522(2) 0.01803(9) Uani 1 1 d . . . . .
Mo5 Mo 0.54697(3) 0.47343(3) 0.18395(2) 0.01486(9) Uani 1 1 d . . . . .
Sr1 Sr 0.32582(4) 0.48341(3) 0.57666(3) 0.01728(10) Uani 1 1 d . . . . .
O1 O 0.2384(3) 0.6092(2) 0.26130(18) 0.0134(6) Uani 1 1 d . . . . .
O2 O 0.1853(3) 0.7732(2) 0.09930(19) 0.0176(6) Uani 1 1 d . . . . .
O3 O 0.0330(3) 0.6201(2) 0.15765(19) 0.0164(6) Uani 1 1 d . . . . .
O4 O 0.2928(3) 0.6015(2) 0.08447(19) 0.0159(6) Uani 1 1 d . . . . .
O5 O 0.3846(3) 0.7687(2) 0.18490(19) 0.0169(6) Uani 1 1 d . . . . .
O6 O 0.2528(3) 0.9440(2) 0.1236(2) 0.0271(8) Uani 1 1 d . . . . .
O7 O 0.4312(3) 0.9172(2) 0.2250(2) 0.0249(7) Uani 1 1 d . . . . .
O8 O 0.4920(3) 0.5947(2) 0.17396(19) 0.0162(6) Uani 1 1 d . . . . .
O9 O 0.5343(3) 0.4711(3) 0.0885(2) 0.0231(7) Uani 1 1 d . . . . .
O10 O 0.7100(3) 0.4650(3) 0.1845(2) 0.0216(7) Uani 1 1 d . . . . .
O11 O 0.1294(3) 0.7952(2) 0.25708(19) 0.0179(6) Uani 1 1 d . . . . .
O12 O -0.0321(3) 0.6519(2) 0.3128(2) 0.0190(7) Uani 1 1 d . . . . .
O13 O -0.2130(3) 0.6689(3) 0.3937(2) 0.0274(8) Uani 1 1 d . . . . .
O14 O 0.1793(3) 0.9338(2) 0.2891(2) 0.0266(8) Uani 1 1 d . . . . .
O15 O 0.0228(5) 0.9214(3) 0.3928(3) 0.0456(11) Uani 1 1 d . . . . .
O16 O 0.3354(3) 0.7670(2) 0.3482(2) 0.0225(7) Uani 1 1 d . . . . .
O17 O 0.3148(4) 0.6507(3) 0.4709(2) 0.0341(9) Uani 1 1 d . . . . .
O18 O 0.3478(3) 0.4426(2) 0.23142(19) 0.0158(6) Uani 1 1 d . . . . .
O19 O 0.0862(3) 0.4545(2) 0.29308(19) 0.0175(6) Uani 1 1 d . . . . .
O20 O 0.0212(5) 0.3256(3) 0.3908(4) 0.0686(18) Uani 1 1 d . . . . .
O21 O 0.5500(3) 0.3266(2) 0.2445(2) 0.0235(7) Uani 1 1 d . . . . .
O22 O 0.4703(4) 0.2166(3) 0.3595(3) 0.0454(11) Uani 1 1 d . . . . .
O23 O 0.5374(3) 0.4490(2) 0.32687(19) 0.0186(6) Uani 1 1 d . . . . .
O24 O 0.4472(3) 0.4567(3) 0.4492(2) 0.0240(7) Uani 1 1 d . . . . .
O25 O 0.1914(3) 0.4839(3) 0.7093(2) 0.0339(9) Uani 1 1 d . . . . .
H25A H 0.215983 0.524371 0.726626 0.051 Uiso 1 1 d R U . . .
H25B H 0.112029 0.505693 0.699589 0.051 Uiso 1 1 d R U . . .
O26 O 0.0817(4) 0.5228(3) 0.5480(2) 0.0304(8) Uani 1 1 d . . . . .
H26C H 0.052236 0.576947 0.551637 0.046 Uiso 1 1 d R U . . .
H26D H 0.035307 0.483300 0.588261 0.046 Uiso 1 1 d R U . . .
O27 O 0.4421(3) 0.3504(3) 0.6884(2) 0.0276(8) Uani 1 1 d . . . . .
H27A H 0.505738 0.323621 0.663763 0.041 Uiso 1 1 d R U . . .
H27B H 0.477938 0.373622 0.716404 0.041 Uiso 1 1 d R U . . .
N1 N 0.4407(3) 0.7508(3) 0.0203(2) 0.0169(7) Uani 1 1 d . . . . .
N2 N -0.0744(4) 0.7979(3) 0.1536(3) 0.0204(8) Uani 1 1 d . . . . .
N3 N 0.1436(4) 0.4618(3) 0.1188(2) 0.0181(8) Uani 1 1 d . . . . .
C1 C 0.4649(6) 0.8401(4) -0.0028(3) 0.0321(12) Uani 1 1 d . . . . .
H1 H 0.430351 0.873447 0.033394 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5381(7) 0.8847(4) -0.0772(4) 0.0434(16) Uani 1 1 d . . . . .
H2 H 0.556356 0.946930 -0.090486 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5851(5) 0.8388(4) -0.1327(3) 0.0332(12) Uani 1 1 d . . . . .
H3 H 0.633789 0.869177 -0.184961 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5593(5) 0.7481(4) -0.1098(3) 0.0305(12) Uani 1 1 d . . . . .
H4 H 0.589755 0.714615 -0.146451 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4886(5) 0.7058(4) -0.0330(3) 0.0239(10) Uani 1 1 d . . . . .
H5 H 0.473211 0.642471 -0.017325 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0649(5) 0.8898(4) 0.1119(3) 0.0264(11) Uani 1 1 d . . . . .
H6 H 0.014044 0.913630 0.106315 0.032 Uiso 1 1 calc R U . . .
C7 C -0.1669(5) 0.9508(4) 0.0768(4) 0.0355(13) Uani 1 1 d . . . . .
H7 H -0.158037 1.015305 0.047125 0.043 Uiso 1 1 calc R U . . .
C8 C -0.2824(6) 0.9157(5) 0.0859(4) 0.0456(17) Uani 1 1 d . . . . .
H8 H -0.352974 0.955872 0.061248 0.055 Uiso 1 1 calc R U . . .
C9 C -0.2940(5) 0.8215(4) 0.1314(4) 0.0411(15) Uani 1 1 d . . . . .
H9 H -0.372927 0.796603 0.139712 0.049 Uiso 1 1 calc R U . . .
C10 C -0.1877(4) 0.7646(4) 0.1644(3) 0.0255(11) Uani 1 1 d . . . . .
H10 H -0.194933 0.700108 0.195525 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0249(5) 0.4362(4) 0.1309(3) 0.0227(10) Uani 1 1 d . . . . .
H11 H -0.035841 0.449076 0.173309 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0119(5) 0.3918(4) 0.0839(3) 0.0266(11) Uani 1 1 d . . . . .
H12 H -0.096408 0.374644 0.094351 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0747(5) 0.3727(4) 0.0221(3) 0.0277(11) Uani 1 1 d . . . . .
H13 H 0.050988 0.342875 -0.011062 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1978(5) 0.3982(4) 0.0094(3) 0.0295(11) Uani 1 1 d . . . . .
H14 H 0.260162 0.385135 -0.032131 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2280(5) 0.4429(4) 0.0582(3) 0.0246(10) Uani 1 1 d . . . . .
H15 H 0.311873 0.460949 0.048599 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1121(4) 0.6984(4) 0.3516(3) 0.0215(10) Uani 1 1 d . . . . .
C17 C -0.0767(4) 0.7915(3) 0.3458(3) 0.0219(10) Uani 1 1 d . . . . .
H17A H -0.117597 0.803776 0.397029 0.026 Uiso 1 1 calc R U . . .
H17B H -0.112143 0.841347 0.297173 0.026 Uiso 1 1 calc R U . . .
C18 C 0.0677(4) 0.7975(3) 0.3364(3) 0.0196(9) Uani 1 1 d . . . . .
C19 C 0.0878(5) 0.8912(4) 0.3414(3) 0.0275(11) Uani 1 1 d . . . . .
C28 C 0.2132(4) 0.7939(4) -0.1644(3) 0.065(2) Uani 1 1 d G . . . .
H28 H 0.296354 0.763060 -0.171544 0.078 Uiso 1 1 calc R U . . .
N4 N 0.1444(6) 0.8364(5) -0.2325(3) 0.104(3) Uani 1 1 d G . . . .
C32 C 0.0228(6) 0.8815(5) -0.2221(3) 0.096(3) Uani 1 1 d G . . . .
H32 H -0.024273 0.910561 -0.268659 0.115 Uiso 1 1 calc R U . . .
C31 C -0.0301(4) 0.8840(4) -0.1437(4) 0.079(2) Uani 1 1 d G . . . .
H31 H -0.113209 0.914742 -0.136551 0.095 Uiso 1 1 calc R U . . .
C30 C 0.0387(5) 0.8414(4) -0.0756(3) 0.0656(18) Uani 1 1 d G . . . .
H30 H 0.002635 0.843082 -0.021940 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1604(5) 0.7963(4) -0.0860(3) 0.0490(14) Uani 1 1 d G . . . .
H29 H 0.207417 0.767241 -0.039434 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1259(5) 0.7181(3) 0.4091(3) 0.0232(10) Uani 1 1 d . . . . .
H20A H 0.082698 0.724818 0.462297 0.028 Uiso 1 1 calc R U . . .
H20B H 0.105050 0.658278 0.409160 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2682(5) 0.7105(3) 0.4100(3) 0.0222(10) Uani 1 1 d . . . . .
C22 C 0.1018(5) 0.3655(4) 0.3342(3) 0.0256(10) Uani 1 1 d . . . . .
C23 C 0.2246(4) 0.3118(3) 0.3138(3) 0.0212(9) Uani 1 1 d . . . . .
H23A H 0.224103 0.303948 0.259806 0.025 Uiso 1 1 calc R U . . .
H23B H 0.232348 0.248931 0.358096 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3390(4) 0.3632(3) 0.3075(3) 0.0178(9) Uani 1 1 d . . . . .
C25 C 0.4616(5) 0.2952(4) 0.3053(3) 0.0249(10) Uani 1 1 d . . . . .
C26 C 0.3305(4) 0.3927(4) 0.3833(3) 0.0208(10) Uani 1 1 d . . . . .
H26A H 0.254052 0.438211 0.383027 0.025 Uiso 1 1 calc R U . . .
H26B H 0.318133 0.337147 0.435197 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4453(4) 0.4358(3) 0.3862(3) 0.0170(9) Uani 1 1 d . . . . .
N6 N 0.5033(13) 0.9083(8) 0.3758(12) 0.252(9) Uani 1 1 d D U . . .
H6A H 0.448665 0.909078 0.340775 0.302 Uiso 1 1 calc R U . . .
H6B H 0.456750 0.928855 0.415882 0.302 Uiso 1 1 calc R U . . .
C35 C 0.5556(11) 0.8103(7) 0.4174(7) 0.097(3) Uani 1 1 d D U . . .
H35A H 0.615628 0.789548 0.376639 0.146 Uiso 1 1 calc R U . . .
H35B H 0.485572 0.770332 0.439545 0.146 Uiso 1 1 calc R U . . .
H35C H 0.600191 0.805982 0.463688 0.146 Uiso 1 1 calc R U . . .
C36 C 0.5976(19) 0.9753(10) 0.3268(14) 0.236(11) Uani 1 1 d D U . . .
H36A H 0.562086 1.021581 0.277162 0.354 Uiso 1 1 calc R U . . .
H36B H 0.676017 0.941659 0.308943 0.354 Uiso 1 1 calc R U . . .
H36C H 0.617189 1.007092 0.361712 0.354 Uiso 1 1 calc R U . . .
N5 N 0.7368(10) 0.1807(7) 0.3792(6) 0.111(3) Uani 1 1 d D . . . .
H5C H 0.776508 0.161731 0.336508 0.133 Uiso 1 1 calc R U . . .
H5D H 0.651109 0.183798 0.379131 0.133 Uiso 1 1 calc R U . . .
C33 C 0.7709(17) 0.1093(9) 0.4589(8) 0.158(7) Uani 1 1 d D . . . .
H33A H 0.860303 0.111236 0.463626 0.237 Uiso 1 1 calc R U . . .
H33B H 0.759575 0.047354 0.460231 0.237 Uiso 1 1 calc R U . . .
H33C H 0.715612 0.121578 0.505835 0.237 Uiso 1 1 calc R U . . .
C34 C 0.7695(7) 0.2744(5) 0.3619(5) 0.0544(19) Uani 1 1 d D . . . .
H34A H 0.745283 0.316343 0.307029 0.082 Uiso 1 1 calc R U . . .
H34B H 0.861673 0.272345 0.361497 0.082 Uiso 1 1 calc R U . . .
H34C H 0.723349 0.297421 0.405578 0.082 Uiso 1 1 calc R U . . .
O1W O 0.2740(10) 1.0574(5) 0.3446(5) 0.128(4) Uani 1 1 d . . . . .
H1WA H 0.249490 1.010871 0.337828 0.192 Uiso 1 1 d R U . . .
H1WB H 0.232436 1.067611 0.388109 0.192 Uiso 1 1 d R U . . .
O2W O 0.0859(15) 1.1249(8) 0.4477(7) 0.240(9) Uani 1 1 d . . . . .
H2WB H 0.064815 1.183215 0.432636 0.361 Uiso 1 1 d R U . . .
H2WA H 0.066857 1.093369 0.500543 0.361 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 1.946(3) . ?
Mo1 O2 1.961(3) . ?
Mo1 O5 2.023(3) . ?
Mo1 O8 2.048(3) . ?
Mo1 O1 2.052(3) . ?
Mo1 N1 2.237(4) . ?
Mo1 Mo3 2.5000(5) . ?
Mo1 Mo2 2.5069(5) . ?
Mo2 O2 1.893(3) . ?
Mo2 O3 1.927(3) . ?
Mo2 O1 2.031(3) . ?
Mo2 O12 2.110(3) . ?
Mo2 O11 2.156(3) . ?
Mo2 N2 2.242(4) . ?
Mo2 Mo3 2.5176(6) . ?
Mo3 O4 1.883(3) . ?
Mo3 O3 1.921(3) . ?
Mo3 O1 2.045(3) . ?
Mo3 O19 2.114(3) . ?
Mo3 O18 2.149(3) . ?
Mo3 N3 2.240(4) . ?
Mo4 O6 1.713(4) . ?
Mo4 O7 1.724(3) . ?
Mo4 O5 1.829(3) . ?
Mo4 O14 2.118(4) . ?
Mo4 O11 2.211(3) . ?
Mo4 O16 2.284(3) . ?
Mo5 O9 1.699(3) . ?
Mo5 O10 1.728(3) . ?
Mo5 O8 1.833(3) . ?
Mo5 O21 2.118(3) . ?
Mo5 O18 2.202(3) . ?
Mo5 O23 2.347(3) . ?
Sr1 O25 2.489(4) . ?
Sr1 O24 2.498(3) . ?
Sr1 O17 2.549(4) . ?
Sr1 O27 2.562(3) . ?
Sr1 O24 2.643(3) 2_666 ?
Sr1 O13 2.666(4) 2_566 ?
Sr1 O26 2.674(4) . ?
Sr1 O23 2.956(3) 2_666 ?
Sr1 C27 3.185(4) 2_666 ?
Sr1 Sr1 4.1557(8) 2_666 ?
Sr1 H25A 2.9113 . ?
Sr1 H25B 2.9089 . ?
Sr1 H27A 2.9656 . ?
Sr1 H27B 2.9662 . ?
O11 C18 1.427(5) . ?
O12 C16 1.291(6) . ?
O13 C16 1.238(6) . ?
O14 C19 1.287(6) . ?
O15 C19 1.221(7) . ?
O16 C21 1.286(6) . ?
O17 C21 1.234(6) . ?
O18 C24 1.426(5) . ?
O19 C22 1.292(6) . ?
O20 C22 1.226(6) . ?
O21 C25 1.284(6) . ?
O22 C25 1.229(6) . ?
O23 C27 1.271(5) . ?
O24 C27 1.257(6) . ?
O25 H25A 0.8823 . ?
O25 H25B 0.8819 . ?
O26 H26C 0.8715 . ?
O26 H26D 0.8721 . ?
O27 H27A 0.8704 . ?
O27 H27B 0.8699 . ?
N1 C5 1.346(6) . ?
N1 C1 1.346(6) . ?
N2 C6 1.346(6) . ?
N2 C10 1.349(6) . ?
N3 C15 1.348(6) . ?
N3 C11 1.348(6) . ?
C1 C2 1.377(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.517(7) . ?
C17 C18 1.537(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.533(7) . ?
C18 C19 1.541(7) . ?
C28 N4 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
N4 C32 1.3900 . ?
C32 C31 1.3900 . ?
C32 H32 0.9500 . ?
C31 C30 1.3900 . ?
C31 H31 0.9500 . ?
C30 C29 1.3900 . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C20 C21 1.509(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.499(7) . ?
C23 C24 1.532(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.533(6) . ?
C24 C25 1.549(7) . ?
C26 C27 1.507(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N6 C36 1.4791(14) . ?
N6 C35 1.4795(10) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N5 C34 1.459(10) . ?
N5 C33 1.469(11) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1W H1WA 0.8609 . ?
O1W H1WB 0.8615 . ?
O2W H2WB 0.8468 . ?
O2W H2WA 0.8647 . ?

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
O4 Mo1 O2 92.25(13) . . ?
O4 Mo1 O5 169.20(12) . . ?
O2 Mo1 O5 88.59(13) . . ?
O4 Mo1 O8 89.62(13) . . ?
O2 Mo1 O8 170.55(12) . . ?
O5 Mo1 O8 87.86(13) . . ?
O4 Mo1 O1 99.97(12) . . ?
O2 Mo1 O1 99.51(12) . . ?
O5 Mo1 O1 90.51(12) . . ?
O8 Mo1 O1 89.28(12) . . ?
O4 Mo1 N1 82.95(13) . . ?
O2 Mo1 N1 85.59(13) . . ?
O5 Mo1 N1 86.38(13) . . ?
O8 Mo1 N1 85.45(13) . . ?
O1 Mo1 N1 173.97(12) . . ?
O4 Mo1 Mo3 48.16(9) . . ?
O2 Mo1 Mo3 93.29(9) . . ?
O5 Mo1 Mo3 142.55(9) . . ?
O8 Mo1 Mo3 94.85(9) . . ?
O1 Mo1 Mo3 52.28(8) . . ?
N1 Mo1 Mo3 131.07(10) . . ?
O4 Mo1 Mo2 93.43(9) . . ?
O2 Mo1 Mo2 48.26(9) . . ?
O5 Mo1 Mo2 95.15(9) . . ?
O8 Mo1 Mo2 140.86(9) . . ?
O1 Mo1 Mo2 51.76(8) . . ?
N1 Mo1 Mo2 133.65(10) . . ?
Mo3 Mo1 Mo2 60.375(15) . . ?
O2 Mo2 O3 96.96(13) . . ?
O2 Mo2 O1 102.57(12) . . ?
O3 Mo2 O1 99.48(12) . . ?
O2 Mo2 O12 164.60(13) . . ?
O3 Mo2 O12 90.25(13) . . ?
O1 Mo2 O12 89.56(12) . . ?
O2 Mo2 O11 88.50(13) . . ?
O3 Mo2 O11 169.35(12) . . ?
O1 Mo2 O11 88.19(12) . . ?
O12 Mo2 O11 82.37(12) . . ?
O2 Mo2 N2 84.15(14) . . ?
O3 Mo2 N2 83.88(14) . . ?
O1 Mo2 N2 171.97(13) . . ?
O12 Mo2 N2 83.11(13) . . ?
O11 Mo2 N2 87.60(14) . . ?
O2 Mo2 Mo1 50.63(9) . . ?
O3 Mo2 Mo1 96.95(9) . . ?
O1 Mo2 Mo1 52.49(8) . . ?
O12 Mo2 Mo1 142.02(9) . . ?
O11 Mo2 Mo1 93.58(8) . . ?
N2 Mo2 Mo1 134.65(10) . . ?
O2 Mo2 Mo3 94.43(10) . . ?
O3 Mo2 Mo3 49.05(9) . . ?
O1 Mo2 Mo3 52.11(9) . . ?
O12 Mo2 Mo3 100.55(9) . . ?
O11 Mo2 Mo3 139.89(9) . . ?
N2 Mo2 Mo3 132.51(11) . . ?
Mo1 Mo2 Mo3 59.677(15) . . ?
O4 Mo3 O3 97.41(13) . . ?
O4 Mo3 O1 102.36(12) . . ?
O3 Mo3 O1 99.19(13) . . ?
O4 Mo3 O19 165.27(13) . . ?
O3 Mo3 O19 88.07(12) . . ?
O1 Mo3 O19 90.17(12) . . ?
O4 Mo3 O18 90.49(12) . . ?
O3 Mo3 O18 169.45(12) . . ?
O1 Mo3 O18 85.85(12) . . ?
O19 Mo3 O18 82.63(12) . . ?
O4 Mo3 N3 82.14(13) . . ?
O3 Mo3 N3 84.82(14) . . ?
O1 Mo3 N3 173.45(13) . . ?
O19 Mo3 N3 84.77(13) . . ?
O18 Mo3 N3 89.37(13) . . ?
O4 Mo3 Mo1 50.35(9) . . ?
O3 Mo3 Mo1 97.33(9) . . ?
O1 Mo3 Mo1 52.51(8) . . ?
O19 Mo3 Mo1 142.68(9) . . ?
O18 Mo3 Mo1 93.09(8) . . ?
N3 Mo3 Mo1 132.41(10) . . ?
O4 Mo3 Mo2 94.66(10) . . ?
O3 Mo3 Mo2 49.24(9) . . ?
O1 Mo3 Mo2 51.62(8) . . ?
O19 Mo3 Mo2 99.24(9) . . ?
O18 Mo3 Mo2 137.28(8) . . ?
N3 Mo3 Mo2 133.35(10) . . ?
Mo1 Mo3 Mo2 59.948(15) . . ?
O6 Mo4 O7 103.46(17) . . ?
O6 Mo4 O5 102.41(16) . . ?
O7 Mo4 O5 103.27(15) . . ?
O6 Mo4 O14 92.75(16) . . ?
O7 Mo4 O14 90.22(16) . . ?
O5 Mo4 O14 156.55(13) . . ?
O6 Mo4 O11 93.55(15) . . ?
O7 Mo4 O11 156.63(15) . . ?
O5 Mo4 O11 88.29(13) . . ?
O14 Mo4 O11 72.84(13) . . ?
O6 Mo4 O16 168.93(15) . . ?
O7 Mo4 O16 83.36(14) . . ?
O5 Mo4 O16 84.17(13) . . ?
O14 Mo4 O16 78.36(13) . . ?
O11 Mo4 O16 77.61(12) . . ?
O9 Mo5 O10 103.49(15) . . ?
O9 Mo5 O8 103.82(16) . . ?
O10 Mo5 O8 104.07(15) . . ?
O9 Mo5 O21 93.60(16) . . ?
O10 Mo5 O21 90.20(15) . . ?
O8 Mo5 O21 153.96(13) . . ?
O9 Mo5 O18 92.12(14) . . ?
O10 Mo5 O18 157.73(14) . . ?
O8 Mo5 O18 87.12(12) . . ?
O21 Mo5 O18 72.84(12) . . ?
O9 Mo5 O23 167.43(15) . . ?
O10 Mo5 O23 83.87(13) . . ?
O8 Mo5 O23 83.86(13) . . ?
O21 Mo5 O23 76.01(13) . . ?
O18 Mo5 O23 78.17(11) . . ?
O25 Sr1 O24 170.25(13) . . ?
O25 Sr1 O17 107.91(14) . . ?
O24 Sr1 O17 79.99(13) . . ?
O25 Sr1 O27 77.75(13) . . ?
O24 Sr1 O27 98.46(12) . . ?
O17 Sr1 O27 149.25(12) . . ?
O25 Sr1 O24 115.30(11) . 2_666 ?
O24 Sr1 O24 72.17(12) . 2_666 ?
O17 Sr1 O24 71.94(12) . 2_666 ?
O27 Sr1 O24 78.33(11) . 2_666 ?
O25 Sr1 O13 83.44(12) . 2_566 ?
O24 Sr1 O13 86.88(11) . 2_566 ?
O17 Sr1 O13 135.93(12) . 2_566 ?
O27 Sr1 O13 74.06(12) . 2_566 ?
O24 Sr1 O13 142.25(11) 2_666 2_566 ?
O25 Sr1 O26 71.98(12) . . ?
O24 Sr1 O26 105.30(11) . . ?
O17 Sr1 O26 76.00(12) . . ?
O27 Sr1 O26 132.74(11) . . ?
O24 Sr1 O26 147.80(12) 2_666 . ?
O13 Sr1 O26 67.24(11) 2_566 . ?
O25 Sr1 O23 69.27(10) . 2_666 ?
O24 Sr1 O23 117.80(9) . 2_666 ?
O17 Sr1 O23 86.27(11) . 2_666 ?
O27 Sr1 O23 67.12(11) . 2_666 ?
O24 Sr1 O23 46.03(9) 2_666 2_666 ?
O13 Sr1 O23 136.09(10) 2_566 2_666 ?
O26 Sr1 O23 129.43(11) . 2_666 ?
O25 Sr1 C27 92.76(12) . 2_666 ?
O24 Sr1 C27 94.59(11) . 2_666 ?
O17 Sr1 C27 77.56(12) . 2_666 ?
O27 Sr1 C27 71.93(11) . 2_666 ?
O24 Sr1 C27 22.54(11) 2_666 2_666 ?
O13 Sr1 C27 145.80(11) 2_566 2_666 ?
O26 Sr1 C27 143.31(12) . 2_666 ?
O23 Sr1 C27 23.51(10) 2_666 2_666 ?
O25 Sr1 Sr1 149.79(8) . 2_666 ?
O24 Sr1 Sr1 37.26(7) . 2_666 ?
O17 Sr1 Sr1 72.44(9) . 2_666 ?
O27 Sr1 Sr1 87.69(8) . 2_666 ?
O24 Sr1 Sr1 34.91(7) 2_666 2_666 ?
O13 Sr1 Sr1 118.05(8) 2_566 2_666 ?
O26 Sr1 Sr1 134.17(8) . 2_666 ?
O23 Sr1 Sr1 80.73(6) 2_666 2_666 ?
C27 Sr1 Sr1 57.36(8) 2_666 2_666 ?
O25 Sr1 H25A 16.5 . . ?
O24 Sr1 H25A 172.1 . . ?
O17 Sr1 H25A 98.0 . . ?
O27 Sr1 H25A 79.3 . . ?
O24 Sr1 H25A 99.9 2_666 . ?
O13 Sr1 H25A 99.7 2_566 . ?
O26 Sr1 H25A 81.4 . . ?
O23 Sr1 H25A 54.3 2_666 . ?
C27 Sr1 H25A 77.5 2_666 . ?
Sr1 Sr1 H25A 134.9 2_666 . ?
O25 Sr1 H25B 16.6 . . ?
O24 Sr1 H25B 160.0 . . ?
O17 Sr1 H25B 98.9 . . ?
O27 Sr1 H25B 92.5 . . ?
O24 Sr1 H25B 126.7 2_666 . ?
O13 Sr1 H25B 80.1 2_566 . ?
O26 Sr1 H25B 55.7 . . ?
O23 Sr1 H25B 81.8 2_666 . ?
C27 Sr1 H25B 104.7 2_666 . ?
Sr1 Sr1 H25B 161.0 2_666 . ?
H25A Sr1 H25B 27.6 . . ?
O25 Sr1 H27A 93.8 . . ?
O24 Sr1 H27A 82.4 . . ?
O17 Sr1 H27A 143.1 . . ?
O27 Sr1 H27A 16.1 . . ?
O24 Sr1 H27A 71.8 2_666 . ?
O13 Sr1 H27A 74.6 2_566 . ?
O26 Sr1 H27A 140.4 . . ?
O23 Sr1 H27A 73.7 2_666 . ?
C27 Sr1 H27A 71.7 2_666 . ?
Sr1 Sr1 H27A 73.9 2_666 . ?
H25A Sr1 H27A 95.0 . . ?
H25B Sr1 H27A 108.3 . . ?
O25 Sr1 H27B 72.8 . . ?
O24 Sr1 H27B 105.9 . . ?
O17 Sr1 H27B 135.2 . . ?
O27 Sr1 H27B 16.1 . . ?
O24 Sr1 H27B 68.3 2_666 . ?
O13 Sr1 H27B 88.9 2_566 . ?
O26 Sr1 H27B 139.1 . . ?
O23 Sr1 H27B 51.1 2_666 . ?
C27 Sr1 H27B 57.8 2_666 . ?
Sr1 Sr1 H27B 86.0 2_666 . ?
H25A Sr1 H27B 70.1 . . ?
H25B Sr1 H27B 89.0 . . ?
H27A Sr1 H27B 26.8 . . ?
Mo2 O1 Mo3 76.28(10) . . ?
Mo2 O1 Mo1 75.75(10) . . ?
Mo3 O1 Mo1 75.21(10) . . ?
Mo2 O2 Mo1 81.11(12) . . ?
Mo3 O3 Mo2 81.72(11) . . ?
Mo3 O4 Mo1 81.48(12) . . ?
Mo4 O5 Mo1 134.53(17) . . ?
Mo5 O8 Mo1 133.26(16) . . ?
C18 O11 Mo2 124.6(3) . . ?
C18 O11 Mo4 112.2(3) . . ?
Mo2 O11 Mo4 120.49(14) . . ?
C16 O12 Mo2 130.2(3) . . ?
C16 O13 Sr1 133.3(3) . 2_566 ?
C19 O14 Mo4 120.1(3) . . ?
C21 O16 Mo4 135.9(3) . . ?
C21 O17 Sr1 148.6(4) . . ?
C24 O18 Mo3 124.7(3) . . ?
C24 O18 Mo5 111.9(2) . . ?
Mo3 O18 Mo5 120.71(14) . . ?
C22 O19 Mo3 133.2(3) . . ?
C25 O21 Mo5 117.6(3) . . ?
C27 O23 Mo5 132.1(3) . . ?
C27 O23 Sr1 88.4(3) . 2_666 ?
Mo5 O23 Sr1 134.36(12) . 2_666 ?
C27 O24 Sr1 147.8(3) . . ?
C27 O24 Sr1 103.7(3) . 2_666 ?
Sr1 O24 Sr1 107.83(12) . 2_666 ?
Sr1 O25 H25A 110.0 . . ?
Sr1 O25 H25B 109.8 . . ?
H25A O25 H25B 104.0 . . ?
Sr1 O26 H26C 109.4 . . ?
Sr1 O26 H26D 109.5 . . ?
H26C O26 H26D 104.4 . . ?
Sr1 O27 H27A 109.3 . . ?
Sr1 O27 H27B 109.4 . . ?
H27A O27 H27B 104.4 . . ?
C5 N1 C1 117.6(4) . . ?
C5 N1 Mo1 120.8(3) . . ?
C1 N1 Mo1 121.5(3) . . ?
C6 N2 C10 119.2(4) . . ?
C6 N2 Mo2 121.0(3) . . ?
C10 N2 Mo2 119.8(3) . . ?
C15 N3 C11 117.6(4) . . ?
C15 N3 Mo3 121.2(3) . . ?
C11 N3 Mo3 120.9(3) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C7 121.9(5) . . ?
N2 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.8(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.1(5) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N3 C11 C12 122.6(5) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
O13 C16 O12 122.7(5) . . ?
O13 C16 C17 119.9(4) . . ?
O12 C16 C17 117.3(4) . . ?
C16 C17 C18 114.6(4) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O11 C18 C20 111.3(4) . . ?
O11 C18 C17 111.3(4) . . ?
C20 C18 C17 109.5(4) . . ?
O11 C18 C19 107.9(4) . . ?
C20 C18 C19 108.2(4) . . ?
C17 C18 C19 108.5(4) . . ?
O15 C19 O14 122.7(5) . . ?
O15 C19 C18 121.9(5) . . ?
O14 C19 C18 115.4(4) . . ?
N4 C28 C29 120.0 . . ?
N4 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C32 N4 C28 120.0 . . ?
N4 C32 C31 120.0 . . ?
N4 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C21 C20 C18 117.6(4) . . ?
C21 C20 H20A 107.9 . . ?
C18 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C18 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
O17 C21 O16 122.8(5) . . ?
O17 C21 C20 118.2(4) . . ?
O16 C21 C20 119.0(4) . . ?
O20 C22 O19 121.5(5) . . ?
O20 C22 C23 120.1(5) . . ?
O19 C22 C23 118.4(4) . . ?
C22 C23 C24 110.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O18 C24 C23 110.5(3) . . ?
O18 C24 C26 110.3(4) . . ?
C23 C24 C26 111.4(4) . . ?
O18 C24 C25 108.0(4) . . ?
C23 C24 C25 107.8(4) . . ?
C26 C24 C25 108.8(4) . . ?
O22 C25 O21 123.7(5) . . ?
O22 C25 C24 120.4(5) . . ?
O21 C25 C24 115.9(4) . . ?
C27 C26 C24 114.9(4) . . ?
C27 C26 H26A 108.5 . . ?
C24 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C24 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
O24 C27 O23 121.8(4) . . ?
O24 C27 C26 117.9(4) . . ?
O23 C27 C26 120.4(4) . . ?
O24 C27 Sr1 53.7(2) . 2_666 ?
O23 C27 Sr1 68.1(2) . 2_666 ?
C26 C27 Sr1 171.0(3) . 2_666 ?
C36 N6 C35 116.4(7) . . ?
C36 N6 H6A 108.2 . . ?
C35 N6 H6A 108.2 . . ?
C36 N6 H6B 108.2 . . ?
C35 N6 H6B 108.2 . . ?
H6A N6 H6B 107.4 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 N5 C33 115.6(9) . . ?
C34 N5 H5C 108.4 . . ?
C33 N5 H5C 108.4 . . ?
C34 N5 H5D 108.4 . . ?
C33 N5 H5D 108.4 . . ?
H5C N5 H5D 107.4 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1WA O1W H1WB 112.3 . . ?
H2WB O2W H2WA 115.3 . . ?

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
O3 Mo2 O2 Mo1 -93.30(12) . . . . ?
O1 Mo2 O2 Mo1 8.07(13) . . . . ?
O12 Mo2 O2 Mo1 149.3(4) . . . . ?
O11 Mo2 O2 Mo1 95.88(12) . . . . ?
N2 Mo2 O2 Mo1 -176.38(14) . . . . ?
Mo3 Mo2 O2 Mo1 -44.06(9) . . . . ?
O3 Mo3 O4 Mo1 93.40(12) . . . . ?
O1 Mo3 O4 Mo1 -7.75(13) . . . . ?
O19 Mo3 O4 Mo1 -155.4(4) . . . . ?
O18 Mo3 O4 Mo1 -93.61(11) . . . . ?
N3 Mo3 O4 Mo1 177.09(13) . . . . ?
Mo2 Mo3 O4 Mo1 43.94(8) . . . . ?
O6 Mo4 O5 Mo1 -62.5(3) . . . . ?
O7 Mo4 O5 Mo1 -169.8(2) . . . . ?
O14 Mo4 O5 Mo1 66.6(4) . . . . ?
O11 Mo4 O5 Mo1 30.7(2) . . . . ?
O16 Mo4 O5 Mo1 108.5(2) . . . . ?
O9 Mo5 O8 Mo1 56.7(2) . . . . ?
O10 Mo5 O8 Mo1 164.7(2) . . . . ?
O21 Mo5 O8 Mo1 -73.9(4) . . . . ?
O18 Mo5 O8 Mo1 -34.8(2) . . . . ?
O23 Mo5 O8 Mo1 -113.2(2) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
Mo1 N1 C1 C2 178.3(5) . . . . ?
N1 C1 C2 C3 2.7(10) . . . . ?
C1 C2 C3 C4 -1.8(10) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C1 N1 C5 C4 -0.8(7) . . . . ?
Mo1 N1 C5 C4 179.6(4) . . . . ?
C3 C4 C5 N1 1.6(8) . . . . ?
C10 N2 C6 C7 -2.5(8) . . . . ?
Mo2 N2 C6 C7 175.6(4) . . . . ?
N2 C6 C7 C8 0.7(9) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C6 N2 C10 C9 2.2(8) . . . . ?
Mo2 N2 C10 C9 -175.9(5) . . . . ?
C8 C9 C10 N2 0.0(10) . . . . ?
C15 N3 C11 C12 0.1(7) . . . . ?
Mo3 N3 C11 C12 173.7(4) . . . . ?
N3 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C11 N3 C15 C14 -0.5(7) . . . . ?
Mo3 N3 C15 C14 -174.1(4) . . . . ?
C13 C14 C15 N3 1.0(8) . . . . ?
Sr1 O13 C16 O12 -3.4(7) 2_566 . . . ?
Sr1 O13 C16 C17 178.2(3) 2_566 . . . ?
Mo2 O12 C16 O13 150.3(4) . . . . ?
Mo2 O12 C16 C17 -31.3(6) . . . . ?
O13 C16 C17 C18 148.3(4) . . . . ?
O12 C16 C17 C18 -30.2(6) . . . . ?
Mo2 O11 C18 C20 77.3(4) . . . . ?
Mo4 O11 C18 C20 -84.2(4) . . . . ?
Mo2 O11 C18 C17 -45.2(5) . . . . ?
Mo4 O11 C18 C17 153.3(3) . . . . ?
Mo2 O11 C18 C19 -164.1(3) . . . . ?
Mo4 O11 C18 C19 34.4(4) . . . . ?
C16 C17 C18 O11 67.6(5) . . . . ?
C16 C17 C18 C20 -55.9(5) . . . . ?
C16 C17 C18 C19 -173.8(4) . . . . ?
Mo4 O14 C19 O15 170.4(5) . . . . ?
Mo4 O14 C19 C18 -8.1(6) . . . . ?
O11 C18 C19 O15 163.1(5) . . . . ?
C20 C18 C19 O15 -76.3(6) . . . . ?
C17 C18 C19 O15 42.4(7) . . . . ?
O11 C18 C19 O14 -18.3(6) . . . . ?
C20 C18 C19 O14 102.2(5) . . . . ?
C17 C18 C19 O14 -139.0(5) . . . . ?
C29 C28 N4 C32 0.0 . . . . ?
C28 N4 C32 C31 0.0 . . . . ?
N4 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
N4 C28 C29 C30 0.0 . . . . ?
O11 C18 C20 C21 55.0(6) . . . . ?
C17 C18 C20 C21 178.5(4) . . . . ?
C19 C18 C20 C21 -63.4(5) . . . . ?
Sr1 O17 C21 O16 -137.3(5) . . . . ?
Sr1 O17 C21 C20 43.6(9) . . . . ?
Mo4 O16 C21 O17 166.0(4) . . . . ?
Mo4 O16 C21 C20 -14.9(7) . . . . ?
C18 C20 C21 O17 175.4(5) . . . . ?
C18 C20 C21 O16 -3.7(7) . . . . ?
Mo3 O19 C22 O20 -174.2(5) . . . . ?
Mo3 O19 C22 C23 8.5(7) . . . . ?
O20 C22 C23 C24 -131.5(6) . . . . ?
O19 C22 C23 C24 45.9(6) . . . . ?
Mo3 O18 C24 C23 49.2(5) . . . . ?
Mo5 O18 C24 C23 -149.1(3) . . . . ?
Mo3 O18 C24 C26 -74.4(4) . . . . ?
Mo5 O18 C24 C26 87.3(4) . . . . ?
Mo3 O18 C24 C25 166.8(3) . . . . ?
Mo5 O18 C24 C25 -31.5(4) . . . . ?
C22 C23 C24 O18 -74.0(5) . . . . ?
C22 C23 C24 C26 48.9(5) . . . . ?
C22 C23 C24 C25 168.2(4) . . . . ?
Mo5 O21 C25 O22 -159.3(4) . . . . ?
Mo5 O21 C25 C24 20.9(5) . . . . ?
O18 C24 C25 O22 -171.6(5) . . . . ?
C23 C24 C25 O22 -52.2(6) . . . . ?
C26 C24 C25 O22 68.7(6) . . . . ?
O18 C24 C25 O21 8.3(6) . . . . ?
C23 C24 C25 O21 127.7(4) . . . . ?
C26 C24 C25 O21 -111.4(5) . . . . ?
O18 C24 C26 C27 -62.4(5) . . . . ?
C23 C24 C26 C27 174.6(4) . . . . ?
C25 C24 C26 C27 55.9(5) . . . . ?
Sr1 O24 C27 O23 166.0(4) . . . . ?
Sr1 O24 C27 O23 -2.8(5) 2_666 . . . ?
Sr1 O24 C27 C26 -15.0(8) . . . . ?
Sr1 O24 C27 C26 176.2(3) 2_666 . . . ?
Sr1 O24 C27 Sr1 168.8(7) . . . 2_666 ?
Mo5 O23 C27 O24 -154.1(3) . . . . ?
Sr1 O23 C27 O24 2.5(4) 2_666 . . . ?
Mo5 O23 C27 C26 26.9(6) . . . . ?
Sr1 O23 C27 C26 -176.5(4) 2_666 . . . ?
Mo5 O23 C27 Sr1 -156.6(4) . . . 2_666 ?
C24 C26 C27 O24 -176.1(4) . . . . ?
C24 C26 C27 O23 3.0(6) . . . . ?

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
O25 H25A O10 0.88 1.92 2.683(5) 143.4 2_666
O25 H25B O19 0.88 2.10 2.970(5) 166.7 2_566
O25 H25B O26 0.88 2.61 3.038(5) 110.5 .
O26 H26C O20 0.87 2.10 2.922(7) 157.9 2_566
O26 H26D O12 0.87 2.15 2.920(5) 146.6 2_566
O26 H26D O19 0.87 2.65 3.118(5) 115.0 2_566
O27 H27A O16 0.87 2.06 2.886(5) 158.6 2_666
O27 H27B O8 0.87 2.22 3.043(5) 157.2 2_666
O27 H27B O23 0.87 2.55 3.068(5) 118.7 2_666
C1 H1 O5 0.95 2.52 3.024(6) 113.2 .
C1 H1 O6 0.95 2.61 3.505(7) 156.9 .
C2 H2 O7 0.95 2.48 3.195(7) 131.6 2_675
C5 H5 O4 0.95 2.36 2.870(6) 113.0 .
C5 H5 O9 0.95 2.66 3.457(6) 142.4 .
C5 H5 O9 0.95 2.52 3.293(6) 138.0 2_665
C9 H9 O5 0.95 2.63 3.542(6) 161.5 1_455
C15 H15 O9 0.95 2.64 3.526(6) 156.3 .
C15 H15 O9 0.95 2.60 3.308(6) 131.9 2_665
C28 H28 O21 0.95 2.47 3.321(5) 149.2 2_665
C32 H32 O14 0.95 2.64 3.258(6) 122.9 2_575
C31 H31 O6 0.95 2.51 3.361(6) 149.3 2_575
C29 H29 O2 0.95 2.41 3.150(5) 134.4 .
C20 H20A O20 0.99 2.47 3.405(7) 157.3 2_566
C20 H20B O12 0.99 2.45 3.093(6) 122.3 .
C20 H20B O26 0.99 2.53 3.124(6) 118.2 .
C23 H23B O2W 0.99 2.53 3.330(11) 137.2 1_545
C26 H26A O19 0.99 2.50 3.113(6) 119.6 .
N6 H6A O7 0.91 2.00 2.80(2) 145.7 .
N6 H6A O16 0.91 2.64 3.263(17) 126.7 .
C35 H35A O13 0.98 2.37 3.111(12) 131.8 1_655
C35 H35B O16 0.98 2.47 3.092(12) 121.4 .
C35 H35B O17 0.98 2.66 3.621(11) 167.5 .
N5 H5C N4 0.91 1.84 2.72(4) 161.9 2_665
N5 H5D O22 0.91 1.97 2.870(11) 167.8 .
C33 H33A O2W 0.98 2.41 3.38(2) 169.5 1_645
C34 H34A O10 0.98 2.51 3.439(9) 159.1 .
C34 H34A O21 0.98 2.48 3.184(8) 129.0 .
C34 H34B O20 0.98 2.22 3.098(9) 148.3 1_655
C34 H34C O17 0.98 2.51 3.444(9) 159.5 2_666
O1W H1WA O14 0.86 2.00 2.832(8) 162.3 .
O1W H1WB O2W 0.86 2.00 2.793(14) 153.5 .
O2W H2WB O20 0.85 2.05 2.897(12) 176.9 1_565
O2W H2WA O15 0.86 1.87 2.673(10) 152.8 2_576

_refine_diff_density_max         2.082
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.150

