# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2306403'
loop_
_audit_author_name
_audit_author_address
WMJ-twelve
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'H8 Mn4 O56 W12, 8(O), 4(H2 O), 8(Na)'
_chemical_formula_sum            'H16 Mn4 Na8 O68 W12'
_chemical_formula_weight         3713.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3531(4)
_cell_length_b                   11.7391(3)
_cell_length_c                   18.1384(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2970(10)
_cell_angle_gamma                90.00
_cell_volume                     3085.45(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    23.233
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.0890
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1532 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.3420.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             3272.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35001
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5659
_reflns_number_total             6338
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.645
_refine_diff_density_min         -4.768
_refine_diff_density_rms         0.563
_refine_ls_extinction_coef       0.00045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0635P)²+139.3466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O30) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O24) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O21) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O5) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O27) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O26) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O16) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(W3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(W1) \\sim Ueq: with sigma of 0.0002 and sigma for terminal atoms of 0.0001
3.a Rotating group:
 O5(H5A,H5B), O7(H7A,H7B), O11(H11A,H11B), O14(H14A,H14B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
W1 W 0.44147(4) 0.55842(4) 0.12941(3) 0.00458(15) Uani 1 d . . . U
Mn1 Mn 0.4691(4) -0.0045(5) 0.2118(3) 0.0891(16) Uani 1 d . . . .
Na1 Na 0.4390(4) 0.7609(4) 0.3108(3) 0.0107(11) Uani 1 d . . . .
O1 O 0.4849(6) 0.6683(8) 0.0814(5) 0.0052(18) Uani 1 d . . . .
O2 O 0.3192(7) 0.7277(8) 0.3647(6) 0.015(2) Uani 1 d . . . .
Mn2 Mn 0.66933(19) -0.0517(2) 0.15784(16) 0.0238(6) Uani 1 d . . . .
Na2 Na 0.3986(4) 0.5552(5) 0.4284(3) 0.0135(12) Uani 1 d . . . .
Na3 Na 0.2975(8) 0.1587(9) 0.2834(6) 0.064(3) Uani 1 d . . . .
O3 O 0.3392(6) 0.7964(8) 0.0601(5) 0.0075(19) Uani 1 d . . . .
O4 O 0.5645(7) 0.8434(8) 0.2832(5) 0.0088(19) Uani 1 d . . . .
W2 W 0.42817(4) 0.27694(4) 0.10430(3) 0.00490(15) Uani 1 d . . . .
Na4 Na 0.4675(9) 0.6273(10) 0.6775(7) 0.072(3) Uani 1 d . . . .
O5 O 0.2609(7) 0.5279(9) 0.4581(6) 0.013(2) Uani 1 d . . . U
H5A H 0.2450 0.4542 0.4540 0.020 Uiso 1 d . . GR .
H5B H 0.2130 0.5615 0.4223 0.020 Uiso 1 d . . GR .
O6 O 0.3548(7) 0.7012(8) -0.0612(5) 0.0085(19) Uani 1 d . . . .
O7 O 0.4897(7) 0.8946(9) 0.4262(6) 0.015(2) Uani 1 d . . . .
H7A H 0.5366 0.8645 0.4654 0.023 Uiso 1 d . . GR .
H7B H 0.4448 0.9023 0.4476 0.023 Uiso 1 d . . GR .
W3 W 0.24006(4) 0.70575(4) -0.00529(3) 0.00566(15) Uani 1 d . . . U
O8 O 0.5142(7) 0.5964(9) 0.3755(6) 0.012(2) Uani 1 d . . . .
O9 O 0.1739(7) 0.3575(8) -0.1177(6) 0.0098(19) Uani 1 d . . . .
O10 O 0.2708(7) 0.6107(8) -0.2136(5) 0.0076(19) Uani 1 d . . . .
W4 W 0.23351(4) 0.43062(4) -0.03119(3) 0.00516(15) Uani 1 d . . . .
O11 O 0.6556(6) -0.2516(8) 0.1774(6) 0.012(2) Uani 1 d . . . .
H11A H 0.7108 -0.2875 0.1877 0.017 Uiso 1 d . . GR .
H11B H 0.6201 -0.2861 0.1328 0.017 Uiso 1 d . . GR .
O12 O 0.1721(7) 0.7005(8) 0.0545(6) 0.012(2) Uani 1 d . . . .
O13 O 0.4779(7) 0.0834(9) 0.3326(6) 0.015(2) Uani 1 d . . . .
W5 W 0.55804(4) 0.17039(4) -0.01966(3) 0.00483(15) Uani 1 d . . . .
O14 O 0.7894(6) 0.0907(8) 0.1963(6) 0.0077(19) Uani 1 d . . . .
H14A H 0.7960 0.1296 0.1533 0.012 Uiso 1 d . . GR .
H14B H 0.8485 0.0591 0.2184 0.012 Uiso 1 d . . GR .
O15 O 0.1851(7) 0.8131(8) -0.0720(6) 0.0092(19) Uani 1 d . . . U
O16 O 0.3151(7) 0.4764(9) 0.2879(6) 0.017(2) Uani 1 d . . . U
W6 W 0.36926(4) 0.59245(4) -0.13297(3) 0.00462(15) Uani 1 d . . . .
O17 O 0.4033(6) 0.3980(8) 0.1599(5) 0.0072(19) Uani 1 d . . . .
O18 O 0.3910(7) 0.1589(8) 0.1428(5) 0.0075(19) Uani 1 d . . . .
O19 O 0.5257(7) 0.6312(9) 0.5469(6) 0.013(2) Uani 1 d . . . .
O20 O 0.4816(7) 0.4268(8) 0.0555(6) 0.0080(19) Uani 1 d . . . .
O21 O 0.7763(7) -0.1270(9) 0.0995(6) 0.015(2) Uani 1 d . . . U
O22 O 0.4928(6) 0.0944(7) -0.1037(5) 0.0059(18) Uani 1 d . . . .
O23 O 0.6134(7) 0.0821(8) 0.2294(6) 0.014(2) Uani 1 d . . . .
O24 O 0.3182(6) 0.3155(8) 0.0194(5) 0.0069(18) Uani 1 d . . . U
O25 O 0.3446(7) 0.8771(8) 0.2064(6) 0.014(2) Uani 1 d . . . .
O26 O 0.1603(7) 0.4160(8) 0.0240(6) 0.013(2) Uani 1 d . . . U
O27 O 0.6170(7) 0.0639(8) 0.0439(5) 0.0076(19) Uani 1 d . . . U
O28 O 0.4165(6) 0.6310(8) 0.2023(5) 0.0070(19) Uani 1 d . . . .
O29 O 0.4672(7) 0.2016(8) 0.0233(6) 0.010(2) Uani 1 d . . . .
O30 O 0.3410(6) 0.4718(7) -0.0847(5) 0.0045(18) Uani 1 d . . . U
O31 O 0.5538(7) 0.2834(8) 0.1636(5) 0.010(2) Uani 1 d . . . .
O32 O 0.3212(7) 0.5540(8) 0.0500(6) 0.009(2) Uani 1 d . . . .
O33 O 0.5642(6) 0.5044(8) 0.1866(5) 0.0076(19) Uani 1 d . . . .
O34 O 0.1904(7) 0.5810(7) -0.0751(5) 0.0067(19) Uani 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
W1 O1 1.803(9) . ?
W1 O17 2.100(9) . ?
W1 O20 2.260(9) . ?
W1 O28 1.720(9) . ?
W1 O32 1.932(10) . ?
W1 O33 1.933(9) . ?
Mn1 Na1 3.401(8) 1_545 ?
Mn1 O4 2.399(11) 1_545 ?
Mn1 O13 2.384(12) . ?
Mn1 O18 2.386(11) . ?
Mn1 O22 2.462(11) 3_655 ?
Mn1 O23 2.362(12) . ?
Mn1 O25 2.339(12) 1_545 ?
Na1 Mn1 3.401(8) 1_565 ?
Na1 O2 2.383(12) . ?
Na1 Na2 3.411(8) . ?
Na1 Na3 3.666(12) 2 ?
Na1 O4 2.354(11) . ?
Na1 O7 2.525(12) . ?
Na1 O8 2.354(12) . ?
Na1 O25 2.395(11) . ?
Na1 O28 2.422(10) . ?
O1 W5 2.187(9) 3_665 ?
O2 Na2 2.447(12) . ?
O2 Na3 2.810(15) 2 ?
Mn2 O10 2.438(10) 4_666 ?
Mn2 O11 2.393(10) . ?
Mn2 O14 2.415(9) . ?
Mn2 O21 2.397(11) . ?
Mn2 O22 2.407(10) 3_655 ?
Mn2 O23 2.372(11) . ?
Mn2 O27 2.379(9) . ?
Na2 Na2 3.575(12) 3_666 ?
Na2 Na3 4.201(12) 2 ?
Na2 Na4 3.888(14) 3_666 ?
Na2 O5 2.371(12) . ?
Na2 O8 2.330(12) . ?
Na2 O16 2.614(12) . ?
Na2 O19 2.449(12) 3_666 ?
Na2 O19 2.540(11) . ?
Na3 Na1 3.666(12) 2_545 ?
Na3 O2 2.810(15) 2_545 ?
Na3 Na2 4.201(12) 2_545 ?
Na3 O12 2.862(15) 2_545 ?
Na3 O13 2.760(15) . ?
Na3 O16 2.786(16) 2_545 ?
O3 W3 1.913(9) . ?
O3 W5 1.986(9) 3_665 ?
O4 Mn1 2.399(11) 1_565 ?
W2 O17 1.854(9) . ?
W2 O18 1.732(9) . ?
W2 O20 2.242(9) . ?
W2 O24 1.926(9) . ?
W2 O29 1.971(10) . ?
W2 O31 1.874(10) . ?
Na4 Na2 3.888(14) 3_666 ?
Na4 O8 2.843(16) 3_666 ?
Na4 O17 2.975(15) 3_666 ?
Na4 O19 2.796(15) . ?
Na4 O21 2.805(16) 4_566 ?
O6 W3 2.306(10) . ?
O6 W5 2.217(9) 3_665 ?
O6 W6 1.888(9) . ?
W3 O12 1.738(10) . ?
W3 O15 1.757(9) . ?
W3 O32 2.214(9) . ?
W3 O34 1.921(9) . ?
O8 Na4 2.843(16) 3_666 ?
O9 W4 1.757(10) . ?
O10 Mn2 2.438(10) 4_565 ?
O10 W6 1.735(9) . ?
W4 O24 1.889(9) . ?
W4 O26 1.743(10) . ?
W4 O30 2.228(9) . ?
W4 O32 2.183(10) . ?
W4 O34 1.960(9) . ?
O12 Na3 2.862(15) 2 ?
W5 O1 2.187(9) 3_665 ?
W5 O3 1.986(9) 3_665 ?
W5 O6 2.217(9) 3_665 ?
W5 O22 1.764(9) . ?
W5 O27 1.738(9) . ?
W5 O29 1.845(10) . ?
O16 Na3 2.786(16) 2 ?
W6 O20 2.268(9) 3_665 ?
W6 O30 1.791(9) . ?
W6 O31 2.064(9) 3_665 ?
W6 O33 1.984(9) 3_665 ?
O17 Na4 2.975(15) 3_666 ?
O19 Na2 2.449(12) 3_666 ?
O20 W6 2.268(9) 3_665 ?
O21 Na4 2.805(16) 4_665 ?
O22 Mn1 2.462(11) 3_655 ?
O22 Mn2 2.407(10) 3_655 ?
O25 Mn1 2.339(12) 1_565 ?
O31 W6 2.064(9) 3_665 ?
O33 W6 1.984(9) 3_665 ?

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
O1 W1 O17 161.6(4) . . ?
O1 W1 O20 89.2(4) . . ?
O1 W1 O32 94.2(4) . . ?
O1 W1 O33 92.5(4) . . ?
O17 W1 O20 72.4(3) . . ?
O28 W1 O1 103.3(4) . . ?
O28 W1 O17 95.1(4) . . ?
O28 W1 O20 165.6(4) . . ?
O28 W1 O32 100.7(4) . . ?
O28 W1 O33 100.1(4) . . ?
O32 W1 O17 83.7(4) . . ?
O32 W1 O20 85.4(4) . . ?
O32 W1 O33 156.0(4) . . ?
O33 W1 O17 82.6(4) . . ?
O33 W1 O20 71.7(4) . . ?
O4 Mn1 Na1 43.8(3) 1_545 1_545 ?
O4 Mn1 O22 81.2(4) 1_545 3_655 ?
O13 Mn1 Na1 80.9(3) . 1_545 ?
O13 Mn1 O4 89.3(4) . 1_545 ?
O13 Mn1 O18 90.0(4) . . ?
O13 Mn1 O22 164.0(4) . 3_655 ?
O18 Mn1 Na1 142.7(3) . 1_545 ?
O18 Mn1 O4 173.1(4) . 1_545 ?
O18 Mn1 O22 97.9(4) . 3_655 ?
O22 Mn1 Na1 100.6(3) 3_655 1_545 ?
O23 Mn1 Na1 124.2(3) . 1_545 ?
O23 Mn1 O4 82.5(4) . 1_545 ?
O23 Mn1 O13 85.6(4) . . ?
O23 Mn1 O18 90.6(4) . . ?
O23 Mn1 O22 80.4(4) . 3_655 ?
O25 Mn1 Na1 44.7(3) 1_545 1_545 ?
O25 Mn1 O4 85.8(4) 1_545 1_545 ?
O25 Mn1 O13 95.4(4) 1_545 . ?
O25 Mn1 O18 101.1(4) 1_545 . ?
O25 Mn1 O22 96.8(4) 1_545 3_655 ?
O25 Mn1 O23 168.2(4) 1_545 . ?
Mn1 Na1 Na2 170.9(2) 1_565 . ?
Mn1 Na1 Na3 107.8(2) 1_565 2 ?
O2 Na1 Mn1 127.4(3) . 1_565 ?
O2 Na1 Na2 45.8(3) . . ?
O2 Na1 Na3 50.0(3) . 2 ?
O2 Na1 O7 80.2(4) . . ?
O2 Na1 O25 94.0(4) . . ?
O2 Na1 O28 107.9(4) . . ?
Na2 Na1 Na3 72.7(2) . 2 ?
O4 Na1 Mn1 44.8(3) . 1_565 ?
O4 Na1 O2 162.1(4) . . ?
O4 Na1 Na2 139.0(3) . . ?
O4 Na1 Na3 142.2(4) . 2 ?
O4 Na1 O7 82.6(4) . . ?
O4 Na1 O8 98.2(4) . . ?
O4 Na1 O25 85.5(4) . . ?
O4 Na1 O28 89.6(4) . . ?
O7 Na1 Mn1 82.9(3) . 1_565 ?
O7 Na1 Na2 89.5(3) . . ?
O7 Na1 Na3 125.2(4) . 2 ?
O8 Na1 Mn1 142.9(3) . 1_565 ?
O8 Na1 O2 88.8(4) . . ?
O8 Na1 Na2 43.0(3) . . ?
O8 Na1 Na3 102.2(3) . 2 ?
O8 Na1 O7 97.5(4) . . ?
O8 Na1 O25 158.5(4) . . ?
O8 Na1 O28 78.7(4) . . ?
O25 Na1 Mn1 43.4(3) . 1_565 ?
O25 Na1 Na2 135.2(3) . . ?
O25 Na1 Na3 64.6(3) . 2 ?
O25 Na1 O7 104.0(4) . . ?
O25 Na1 O28 80.2(4) . . ?
O28 Na1 Mn1 95.1(3) . 1_565 ?
O28 Na1 Na2 93.2(3) . . ?
O28 Na1 Na3 64.0(3) . 2 ?
O28 Na1 O7 170.8(4) . . ?
W1 O1 W5 140.3(5) . 3_665 ?
Na1 O2 Na2 89.8(4) . . ?
Na1 O2 Na3 89.4(4) . 2 ?
Na2 O2 Na3 105.9(4) . 2 ?
O11 Mn2 O10 68.9(3) . 4_666 ?
O11 Mn2 O14 137.1(3) . . ?
O11 Mn2 O21 79.1(3) . . ?
O11 Mn2 O22 74.1(3) . 3_655 ?
O14 Mn2 O10 74.6(3) . 4_666 ?
O21 Mn2 O10 90.2(3) . 4_666 ?
O21 Mn2 O14 79.2(3) . . ?
O21 Mn2 O22 120.7(3) . 3_655 ?
O22 Mn2 O10 125.4(3) 3_655 4_666 ?
O22 Mn2 O14 148.2(3) 3_655 . ?
O23 Mn2 O10 84.1(3) . 4_666 ?
O23 Mn2 O11 120.2(4) . . ?
O23 Mn2 O14 76.3(3) . . ?
O23 Mn2 O21 155.5(4) . . ?
O23 Mn2 O22 81.3(3) . 3_655 ?
O23 Mn2 O27 91.0(3) . . ?
O27 Mn2 O10 156.7(3) . 4_666 ?
O27 Mn2 O11 131.8(3) . . ?
O27 Mn2 O14 82.1(3) . . ?
O27 Mn2 O21 84.9(3) . . ?
O27 Mn2 O22 75.9(3) . 3_655 ?
Na1 Na2 Na2 114.6(3) . 3_666 ?
Na1 Na2 Na3 56.45(19) . 2 ?
Na1 Na2 Na4 81.2(2) . 3_666 ?
O2 Na2 Na1 44.3(3) . . ?
O2 Na2 Na2 145.3(4) . 3_666 ?
O2 Na2 Na3 40.0(3) . 2 ?
O2 Na2 Na4 119.0(4) . 3_666 ?
O2 Na2 O16 79.9(4) . . ?
O2 Na2 O19 103.5(4) . . ?
O2 Na2 O19 163.4(4) . 3_666 ?
Na2 Na2 Na3 163.4(3) 3_666 2 ?
Na2 Na2 Na4 71.6(3) 3_666 3_666 ?
Na4 Na2 Na3 92.5(3) 3_666 2 ?
O5 Na2 Na1 126.8(3) . . ?
O5 Na2 O2 82.9(4) . . ?
O5 Na2 Na2 114.4(4) . 3_666 ?
O5 Na2 Na3 79.8(3) . 2 ?
O5 Na2 Na4 134.0(4) . 3_666 ?
O5 Na2 O16 89.2(4) . . ?
O5 Na2 O19 104.0(4) . 3_666 ?
O5 Na2 O19 110.4(4) . . ?
O8 Na2 Na1 43.6(3) . . ?
O8 Na2 O2 87.9(4) . . ?
O8 Na2 Na2 77.0(3) . 3_666 ?
O8 Na2 Na3 88.7(3) . 2 ?
O8 Na2 Na4 46.5(3) . 3_666 ?
O8 Na2 O5 168.5(4) . . ?
O8 Na2 O16 82.4(4) . . ?
O8 Na2 O19 83.2(4) . 3_666 ?
O8 Na2 O19 78.4(4) . . ?
O16 Na2 Na1 76.9(3) . . ?
O16 Na2 Na2 127.5(4) . 3_666 ?
O16 Na2 Na3 40.4(3) . 2 ?
O16 Na2 Na4 59.5(3) . 3_666 ?
O19 Na2 Na1 125.0(3) 3_666 . ?
O19 Na2 Na1 91.9(3) . . ?
O19 Na2 Na2 45.3(3) 3_666 3_666 ?
O19 Na2 Na2 43.2(3) . 3_666 ?
O19 Na2 Na3 142.2(3) . 2 ?
O19 Na2 Na3 125.4(3) 3_666 2 ?
O19 Na2 Na4 103.2(3) . 3_666 ?
O19 Na2 Na4 45.7(3) 3_666 3_666 ?
O19 Na2 O16 85.0(4) 3_666 . ?
O19 Na2 O16 160.3(4) . . ?
O19 Na2 O19 88.5(4) 3_666 . ?
Na1 Na3 Na2 50.83(18) 2_545 2_545 ?
O2 Na3 Na1 40.5(3) 2_545 2_545 ?
O2 Na3 Na2 34.1(3) 2_545 2_545 ?
O2 Na3 O12 140.2(5) 2_545 2_545 ?
O12 Na3 Na1 102.9(4) 2_545 2_545 ?
O12 Na3 Na2 144.4(4) 2_545 2_545 ?
O13 Na3 Na1 171.5(5) . 2_545 ?
O13 Na3 O2 131.0(5) . 2_545 ?
O13 Na3 Na2 122.8(4) . 2_545 ?
O13 Na3 O12 85.2(4) . 2_545 ?
O13 Na3 O16 107.8(5) . 2_545 ?
O16 Na3 Na1 70.6(3) 2_545 2_545 ?
O16 Na3 O2 71.1(4) 2_545 2_545 ?
O16 Na3 Na2 37.5(3) 2_545 2_545 ?
O16 Na3 O12 118.3(5) 2_545 2_545 ?
W3 O3 W5 116.5(5) . 3_665 ?
Na1 O4 Mn1 91.4(4) . 1_565 ?
O17 W2 O20 77.4(4) . . ?
O17 W2 O24 88.3(4) . . ?
O17 W2 O29 156.6(4) . . ?
O17 W2 O31 90.8(4) . . ?
O18 W2 O17 103.8(4) . . ?
O18 W2 O20 177.8(4) . . ?
O18 W2 O24 101.1(4) . . ?
O18 W2 O29 99.4(4) . . ?
O18 W2 O31 102.4(4) . . ?
O24 W2 O20 80.7(4) . . ?
O24 W2 O29 84.9(4) . . ?
O29 W2 O20 79.5(4) . . ?
O31 W2 O20 75.7(4) . . ?
O31 W2 O24 156.0(4) . . ?
O31 W2 O29 86.4(4) . . ?
O8 Na4 Na2 36.5(3) 3_666 3_666 ?
O8 Na4 O17 97.8(5) 3_666 3_666 ?
O17 Na4 Na2 98.4(4) 3_666 3_666 ?
O19 Na4 Na2 38.8(3) . 3_666 ?
O19 Na4 O8 68.5(4) . 3_666 ?
O19 Na4 O17 123.1(5) . 3_666 ?
O19 Na4 O21 98.4(5) . 4_566 ?
O21 Na4 Na2 112.7(4) 4_566 3_666 ?
O21 Na4 O8 91.8(5) 4_566 3_666 ?
O21 Na4 O17 138.1(5) 4_566 3_666 ?
W5 O6 W3 94.3(4) 3_665 . ?
W6 O6 W3 126.8(5) . . ?
W6 O6 W5 137.2(5) . 3_665 ?
O3 W3 O6 73.7(4) . . ?
O3 W3 O32 87.4(4) . . ?
O3 W3 O34 153.3(4) . . ?
O12 W3 O3 98.7(4) . . ?
O12 W3 O6 167.9(4) . . ?
O12 W3 O15 101.8(5) . . ?
O12 W3 O32 93.0(4) . . ?
O12 W3 O34 101.2(4) . . ?
O15 W3 O3 97.5(4) . . ?
O15 W3 O6 88.7(4) . . ?
O15 W3 O32 163.5(4) . . ?
O15 W3 O34 95.6(4) . . ?
O32 W3 O6 77.5(3) . . ?
O34 W3 O6 83.5(4) . . ?
O34 W3 O32 74.1(4) . . ?
Na1 O8 Na4 132.5(5) . 3_666 ?
Na2 O8 Na1 93.5(4) . . ?
Na2 O8 Na4 97.0(4) . 3_666 ?
W6 O10 Mn2 151.1(5) . 4_565 ?
O9 W4 O24 98.9(4) . . ?
O9 W4 O30 87.7(4) . . ?
O9 W4 O32 161.7(4) . . ?
O9 W4 O34 94.1(4) . . ?
O24 W4 O30 82.9(4) . . ?
O24 W4 O32 88.6(4) . . ?
O24 W4 O34 158.1(4) . . ?
O26 W4 O9 102.7(5) . . ?
O26 W4 O24 97.0(4) . . ?
O26 W4 O30 169.5(4) . . ?
O26 W4 O32 92.8(4) . . ?
O26 W4 O34 97.3(4) . . ?
O32 W4 O30 76.7(3) . . ?
O34 W4 O30 80.0(4) . . ?
O34 W4 O32 74.1(4) . . ?
W3 O12 Na3 136.0(5) . 2 ?
Mn1 O13 Na3 95.5(4) . . ?
O1 W5 O6 76.3(3) 3_665 3_665 ?
O3 W5 O1 77.5(4) 3_665 3_665 ?
O3 W5 O6 74.4(4) 3_665 3_665 ?
O22 W5 O1 90.4(4) . 3_665 ?
O22 W5 O3 94.2(4) . 3_665 ?
O22 W5 O6 164.0(4) . 3_665 ?
O22 W5 O29 99.9(4) . . ?
O27 W5 O1 164.7(4) . 3_665 ?
O27 W5 O3 94.8(4) . 3_665 ?
O27 W5 O6 89.0(4) . 3_665 ?
O27 W5 O22 103.4(4) . . ?
O27 W5 O29 99.4(4) . . ?
O29 W5 O1 84.4(4) . 3_665 ?
O29 W5 O3 157.0(4) . 3_665 ?
O29 W5 O6 87.7(4) . 3_665 ?
Na2 O16 Na3 102.1(4) . 2 ?
O6 W6 O20 88.0(4) . 3_665 ?
O6 W6 O31 85.2(4) . 3_665 ?
O6 W6 O33 157.2(4) . 3_665 ?
O10 W6 O6 103.3(4) . . ?
O10 W6 O20 162.7(4) . 3_665 ?
O10 W6 O30 103.0(4) . . ?
O10 W6 O31 95.9(4) . 3_665 ?
O10 W6 O33 95.9(4) . 3_665 ?
O30 W6 O6 95.5(4) . . ?
O30 W6 O20 88.7(4) . 3_665 ?
O30 W6 O31 160.3(4) . 3_665 ?
O30 W6 O33 91.9(4) . 3_665 ?
O31 W6 O20 71.7(4) 3_665 3_665 ?
O33 W6 O20 70.6(4) 3_665 3_665 ?
O33 W6 O31 80.8(4) 3_665 3_665 ?
W1 O17 Na4 101.4(4) . 3_666 ?
W2 O17 W1 114.7(4) . . ?
W2 O17 Na4 105.8(5) . 3_666 ?
W2 O18 Mn1 132.8(5) . . ?
Na2 O19 Na2 91.5(4) 3_666 . ?
Na2 O19 Na4 95.5(4) 3_666 . ?
Na2 O19 Na4 109.9(5) . . ?
W1 O20 W6 96.8(4) . 3_665 ?
W2 O20 W1 95.5(4) . . ?
W2 O20 W6 95.9(3) . 3_665 ?
Mn2 O21 Na4 122.2(5) . 4_665 ?
Mn2 O22 Mn1 94.1(3) 3_655 3_655 ?
W5 O22 Mn1 133.5(5) . 3_655 ?
W5 O22 Mn2 132.3(5) . 3_655 ?
Mn1 O23 Mn2 97.7(4) . . ?
W4 O24 W2 146.8(5) . . ?
Mn1 O25 Na1 91.8(4) 1_565 . ?
W5 O27 Mn2 159.8(5) . . ?
W1 O28 Na1 158.2(5) . . ?
W5 O29 W2 149.6(6) . . ?
W6 O30 W4 135.9(5) . . ?
W2 O31 W6 116.5(5) . 3_665 ?
W1 O32 W3 124.9(5) . . ?
W1 O32 W4 138.2(5) . . ?
W4 O32 W3 95.7(4) . . ?
W1 O33 W6 119.6(5) . 3_665 ?
W3 O34 W4 114.3(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O26 0.90 1.86 2.749(15) 171.2 2
O11 H11B O1 0.91 2.05 2.788(13) 138.0 1_545
O14 H14B O33 0.94 1.91 2.727(13) 144.0 2_645

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2327916'
loop_
_audit_author_name
_audit_author_address
WMJeight
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.1(Cu0.18 O40 W12), 0.59(C7 H10 N2), 0.29(H2 O)'
_chemical_formula_sum            'C0.02 H0.02 Cu N0.02 O W'
_chemical_formula_weight         264.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.7848(5)
_cell_length_b                   20.9048(7)
_cell_length_c                   26.7438(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2880(10)
_cell_angle_gamma                90.00
_cell_volume                     7644.5(5)
_cell_formula_units_Z            41
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.104
_cell_measurement_theta_min      2.224
_exptl_absorpt_coefficient_mu    18.135
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1518 before and 0.0894 after correction.
The Ratio of minimum to maximum transmission is 0.2257.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             4565
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46576
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.86
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12000
_reflns_number_total             15549
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         7.106
_refine_diff_density_min         -2.784
_refine_diff_density_rms         0.471
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         15549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1291P)²+38.3531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2059
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O41(H41D,H41E), O42(H42D,H42E), O43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C30(H30), C32(H32), C35(H35), C37(H37), C38(H38), C40(H40)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
W1 W 0.21707(5) 0.20956(3) 0.28918(2) 0.03322(17) Uani 1 d . . .
W2 W 0.47488(5) 0.20611(3) 0.26350(2) 0.03384(17) Uani 1 d . . .
W3 W 0.33937(6) 0.29340(3) 0.05083(3) 0.03661(18) Uani 1 d . . .
W4 W 0.18985(5) 0.35911(3) 0.24880(3) 0.03440(17) Uani 1 d . . .
W5 W 0.29803(5) 0.08584(3) 0.20513(2) 0.03289(17) Uani 1 d . . .
W6 W 0.10827(6) 0.29426(3) 0.07310(3) 0.03610(18) Uani 1 d . . .
W7 W 0.45073(5) 0.35457(3) 0.22846(2) 0.03248(17) Uani 1 d . . .
W8 W 0.13364(5) 0.12561(3) 0.11328(3) 0.03542(18) Uani 1 d . . .
W9 W 0.36282(5) 0.12597(3) 0.09545(2) 0.03318(17) Uani 1 d . . .
W10 W 0.26434(5) 0.40338(3) 0.12489(2) 0.03397(17) Uani 1 d . . .
W11 W 0.53178(5) 0.25010(3) 0.15501(3) 0.03528(18) Uani 1 d . . .
W12 W 0.04383(5) 0.24628(3) 0.19788(3) 0.03709(18) Uani 1 d . . .
O1 O 0.2044(9) 0.2941(5) 0.0254(4) 0.035(3) Uani 1 d . . .
O2 O 0.4103(9) 0.2610(5) 0.1985(4) 0.031(2) Uani 1 d . . .
O3 O 0.0607(8) 0.3316(5) 0.2295(4) 0.034(2) Uani 1 d . . .
O4 O 0.3353(8) 0.2031(5) 0.0571(4) 0.033(2) Uani 1 d . . .
O5 O 0.2314(8) 0.0984(6) 0.0730(4) 0.035(3) Uani 1 d . . .
O6 O 0.0731(8) 0.1708(5) 0.1637(4) 0.030(2) Uani 1 d . . .
O7 O 0.3545(9) 0.2184(5) 0.2933(4) 0.034(2) Uani 1 d . . .
O8 O 0.3290(9) 0.3836(6) 0.0675(4) 0.039(3) Uani 1 d . . .
O9 O 0.5130(8) 0.4184(5) 0.2566(4) 0.033(2) Uani 1 d . . .
O10 O 0.0793(9) 0.2077(5) 0.2627(4) 0.036(3) Uani 1 d . . .
O11 O 0.2599(8) 0.2978(5) 0.1179(4) 0.032(2) Uani 1 d . . .
O12 O 0.5541(8) 0.3318(5) 0.1876(4) 0.033(2) Uani 1 d . . .
O13 O 0.4202(10) 0.0807(6) 0.0556(4) 0.046(3) Uani 1 d . . .
O14 O 0.3692(8) 0.0635(5) 0.1498(4) 0.035(2) Uani 1 d . . .
O15 O 0.2339(8) 0.1338(5) 0.2508(4) 0.032(2) Uani 1 d . . .
O16 O 0.1997(8) 0.3925(5) 0.1842(4) 0.034(2) Uani 1 d . . .
O17 O 0.4711(9) 0.1711(5) 0.1299(4) 0.036(3) Uani 1 d . . .
O18 O 0.3820(8) 0.3919(5) 0.1685(4) 0.033(2) Uani 1 d . . .
O19 O 0.5730(9) 0.2054(5) 0.2186(4) 0.037(3) Uani 1 d . . .
O20 O -0.0817(9) 0.2423(6) 0.1937(5) 0.045(3) Uani 1 d . . .
O21 O 0.1173(9) 0.2026(4) 0.0759(4) 0.034(3) Uani 1 d . . .
O22 O 0.1392(9) 0.3837(5) 0.0851(4) 0.037(3) Uani 1 d . . .
O23 O 0.0341(9) 0.0823(5) 0.0850(4) 0.040(3) Uani 1 d . . .
O24 O 0.5049(8) 0.2951(5) 0.2808(4) 0.032(2) Uani 1 d . . .
O25 O 0.1774(8) 0.0629(5) 0.1655(4) 0.037(3) Uani 1 d . . .
O26 O 0.3163(9) 0.0142(5) 0.2365(4) 0.039(3) Uani 1 d . . .
O27 O 0.4128(9) 0.1319(5) 0.2356(4) 0.039(3) Uani 1 d . . .
O28 O 0.0051(10) 0.3056(6) 0.0297(4) 0.046(3) Uani 1 d . . .
O29 O 0.2724(8) 0.1645(5) 0.1504(4) 0.035(2) Uani 1 d . . .
O30 O 0.2605(9) 0.4855(5) 0.1164(4) 0.039(3) Uani 1 d . . .
O31 O 0.3318(9) 0.3605(5) 0.2564(4) 0.034(3) Uani 1 d . . .
O32 O 0.0526(9) 0.2906(5) 0.1346(4) 0.035(3) Uani 1 d . . .
O33 O 0.2026(9) 0.2988(5) 0.3050(4) 0.036(3) Uani 1 d . . .
O34 O 0.1689(9) 0.4244(5) 0.2827(4) 0.038(3) Uani 1 d . . .
O35 O 0.5486(9) 0.1747(5) 0.3152(4) 0.041(3) Uani 1 d . . .
O36 O 0.2042(8) 0.2600(5) 0.2146(4) 0.035(3) Uani 1 d . . .
O37 O 0.2046(9) 0.1796(5) 0.3477(5) 0.043(3) Uani 1 d . . .
O38 O 0.6423(9) 0.2431(5) 0.1304(5) 0.040(3) Uani 1 d . . .
O39 O 0.3881(11) 0.3034(5) -0.0043(4) 0.046(3) Uani 1 d . . .
O40 O 0.4549(9) 0.2888(5) 0.0988(4) 0.039(3) Uani 1 d . . .
N1 N 0.5894(11) 0.1175(6) -0.0105(5) 0.037(3) Uani 1 d . . .
C1 C 0.5210(14) 0.1301(8) -0.0503(6) 0.040(4) Uani 1 d . . .
N2 N 0.1374(12) 0.5610(8) 0.2476(6) 0.051(4) Uani 1 d . . .
C2 C 0.4170(16) 0.2052(10) -0.1006(7) 0.053(5) Uani 1 d . . .
H2 H 0.3905 0.2470 -0.1054 0.063 Uiso 1 calc . . R
C3 C 0.2305(14) 0.5595(8) 0.2672(7) 0.041(4) Uani 1 d . . .
C4 C 0.4848(13) 0.1935(8) -0.0609(6) 0.038(4) Uani 1 d . . .
H4 H 0.5090 0.2278 -0.0395 0.045 Uiso 1 calc . . R
C5 C 0.6165(16) 0.1695(10) 0.0257(7) 0.051(5) Uani 1 d . . .
H5A H 0.6341 0.2076 0.0076 0.076 Uiso 1 calc . . GR
H5B H 0.6724 0.1561 0.0497 0.076 Uiso 1 calc . . GR
H5C H 0.5610 0.1793 0.0439 0.076 Uiso 1 calc . . GR
C6 C 0.3045(13) 0.5403(9) 0.2385(6) 0.042(4) Uani 1 d . . .
H6 H 0.2892 0.5275 0.2044 0.051 Uiso 1 calc . . R
C7 C 0.4008(16) 0.5406(8) 0.2619(7) 0.047(5) Uani 1 d . . .
H7 H 0.4518 0.5295 0.2427 0.056 Uiso 1 calc . . R
C8 C 0.2601(15) 0.5751(9) 0.3182(7) 0.045(4) Uani 1 d . . .
H8 H 0.2121 0.5861 0.3392 0.054 Uiso 1 calc . . R
N3 N 0.4232(12) 0.5559(7) 0.3098(6) 0.048(4) Uani 1 d . . .
N4 N 0.3856(13) 0.1582(8) -0.1340(5) 0.049(4) Uani 1 d . . .
C9 C 0.3556(15) 0.5749(9) 0.3377(7) 0.047(4) Uani 1 d . . .
H9 H 0.3743 0.5883 0.3715 0.056 Uiso 1 calc . . R
C10 C 0.6281(13) 0.0557(8) 0.0028(7) 0.041(4) Uani 1 d . . .
H10A H 0.5834 0.0228 -0.0129 0.061 Uiso 1 calc . . GR
H10B H 0.6353 0.0507 0.0395 0.061 Uiso 1 calc . . GR
H10C H 0.6921 0.0510 -0.0091 0.061 Uiso 1 calc . . GR
C11 C 0.4159(14) 0.0966(9) -0.1262(7) 0.043(4) Uani 1 d . . .
H11 H 0.3919 0.0640 -0.1493 0.052 Uiso 1 calc . . R
C12 C 0.4812(15) 0.0819(8) -0.0849(7) 0.045(4) Uani 1 d . . .
H12 H 0.5004 0.0386 -0.0790 0.054 Uiso 1 calc . . R
N5 N 0.1371(12) 0.3728(9) 0.4136(6) 0.052(4) Uani 1 d . . .
C13 C 0.0568(15) 0.3735(10) 0.3787(7) 0.048(5) Uani 1 d . . .
N6 N -0.1097(16) 0.3669(15) 0.3058(7) 0.083(8) Uani 1 d . . .
C14 C 0.0081(18) 0.4256(15) 0.3558(9) 0.076(8) Uani 1 d . . .
H14 H 0.0366 0.4659 0.3654 0.091 Uiso 1 calc . . R
C15 C 0.0147(14) 0.3131(11) 0.3595(8) 0.054(5) Uani 1 d . . .
H15 H 0.0429 0.2737 0.3717 0.065 Uiso 1 calc . . R
C16 C -0.0639(18) 0.3135(13) 0.3245(8) 0.064(6) Uani 1 d . . .
H16 H -0.0890 0.2734 0.3121 0.077 Uiso 1 calc . . R
C17 C 0.059(2) 0.5744(12) 0.2789(10) 0.071(7) Uani 1 d . . .
H17A H 0.0290 0.5341 0.2875 0.107 Uiso 1 calc . . GR
H17B H 0.0096 0.6018 0.2601 0.107 Uiso 1 calc . . GR
H17C H 0.0870 0.5963 0.3099 0.107 Uiso 1 calc . . GR
N7 N -0.1264(11) 0.3835(6) 0.4583(5) 0.036(3) Uani 1 d . . .
C18 C -0.2357(13) 0.3079(8) 0.4106(6) 0.036(4) Uani 1 d . . .
H18 H -0.2070 0.2731 0.4300 0.043 Uiso 1 calc . . R
C19 C -0.2019(12) 0.3732(8) 0.4220(5) 0.032(3) Uani 1 d . . .
C20 C -0.2483(13) 0.4218(8) 0.3946(6) 0.037(4) Uani 1 d . . .
H20 H -0.2297 0.4649 0.4019 0.045 Uiso 1 calc . . R
C21 C 0.5904(13) 0.4989(8) 0.0722(6) 0.039(4) Uani 1 d . . .
N8 N 0.1246(14) 0.4581(9) 0.0002(7) 0.057(4) Uani 1 d . . .
N9 N 0.6361(16) 0.4092(9) 0.0006(9) 0.074(6) Uani 1 d . . .
C22 C 0.5838(15) 0.4312(9) 0.0800(8) 0.051(5) Uani 1 d . . .
H22 H 0.5647 0.4140 0.1101 0.061 Uiso 1 calc . . R
C23 C 0.1421(19) 0.4173(11) -0.0381(10) 0.069(7) Uani 1 d . . .
H23 H 0.1516 0.3728 -0.0320 0.083 Uiso 1 calc . . R
C24 C 0.1101(18) 0.5189(13) -0.0069(8) 0.071(7) Uani 1 d . . .
H24 H 0.0973 0.5449 0.0206 0.085 Uiso 1 calc . . R
C25 C 0.1768(15) 0.3145(12) 0.4340(8) 0.059(6) Uani 1 d . . .
H25A H 0.1738 0.3137 0.4704 0.088 Uiso 1 calc . . GR
H25B H 0.2450 0.3108 0.4277 0.088 Uiso 1 calc . . GR
H25C H 0.1389 0.2786 0.4180 0.088 Uiso 1 calc . . GR
C26 C 0.6073(19) 0.3919(10) 0.0407(11) 0.073(7) Uani 1 d . . .
H26 H 0.6004 0.3472 0.0453 0.087 Uiso 1 calc . . R
C27 C 0.176(2) 0.4352(12) 0.4277(10) 0.075(7) Uani 1 d . . .
H27A H 0.1993 0.4555 0.3985 0.113 Uiso 1 calc . . GR
H27B H 0.2300 0.4308 0.4549 0.113 Uiso 1 calc . . GR
H27C H 0.1242 0.4616 0.4392 0.113 Uiso 1 calc . . GR
N10 N -0.3529(12) 0.3482(7) 0.3458(5) 0.041(3) Uani 1 d . . .
N11 N 0.5718(12) 0.5411(7) 0.1074(5) 0.048(4) Uani 1 d . . .
C28 C -0.3067(15) 0.2975(9) 0.3732(6) 0.043(4) Uani 1 d . . .
H28 H -0.3264 0.2548 0.3649 0.052 Uiso 1 calc . . R
N12 N 0.1300(15) 0.5315(8) -0.1435(6) 0.058(5) Uani 1 d . . .
C29 C -0.0949(15) 0.4482(7) 0.4704(6) 0.042(4) Uani 1 d . . .
H29A H -0.0641 0.4661 0.4424 0.063 Uiso 1 calc . . GR
H29B H -0.0476 0.4480 0.5010 0.063 Uiso 1 calc . . GR
H29C H -0.1515 0.4743 0.4759 0.063 Uiso 1 calc . . GR
C30 C -0.3231(14) 0.4085(8) 0.3560(6) 0.040(4) Uani 1 d . . .
H30 H -0.3535 0.4426 0.3364 0.049 Uiso 1 calc . . R
C31 C 0.1271(14) 0.5076(8) -0.0959(7) 0.043(4) Uani 1 d . . .
C32 C 0.6202(12) 0.5187(9) 0.0264(7) 0.042(4) Uani 1 d . . .
H32 H 0.6255 0.5629 0.0192 0.051 Uiso 1 calc . . R
C33 C 0.5360(16) 0.5212(11) 0.1532(7) 0.057(5) Uani 1 d . . .
H33A H 0.4743 0.4979 0.1450 0.086 Uiso 1 calc . . GR
H33B H 0.5250 0.5589 0.1735 0.086 Uiso 1 calc . . GR
H33C H 0.5843 0.4932 0.1724 0.086 Uiso 1 calc . . GR
C34 C -0.0708(14) 0.3297(9) 0.4861(7) 0.045(4) Uani 1 d . . .
H34A H -0.1124 0.3087 0.5083 0.067 Uiso 1 calc . . GR
H34B H -0.0123 0.3468 0.5064 0.067 Uiso 1 calc . . GR
H34C H -0.0514 0.2986 0.4618 0.067 Uiso 1 calc . . GR
C35 C 0.6422(16) 0.4726(12) -0.0088(8) 0.061(6) Uani 1 d . . .
H35 H 0.6618 0.4863 -0.0399 0.074 Uiso 1 calc . . R
C36 C 0.5842(19) 0.6105(9) 0.1011(8) 0.062(6) Uani 1 d . . .
H36A H 0.6324 0.6182 0.0778 0.093 Uiso 1 calc . . GR
H36B H 0.6070 0.6299 0.1338 0.093 Uiso 1 calc . . GR
H36C H 0.5215 0.6296 0.0874 0.093 Uiso 1 calc . . GR
C37 C 0.1456(15) 0.4423(8) -0.0847(8) 0.049(5) Uani 1 d . . .
H37 H 0.1611 0.4148 -0.1109 0.059 Uiso 1 calc . . R
C38 C 0.1127(15) 0.5470(10) -0.0542(8) 0.055(5) Uani 1 d . . .
H38 H 0.1051 0.5919 -0.0584 0.066 Uiso 1 calc . . R
C39 C 0.103(2) 0.5372(14) 0.1982(9) 0.085(8) Uani 1 d . . .
H39A H 0.1464 0.5522 0.1742 0.127 Uiso 1 calc . . GR
H39B H 0.0366 0.5528 0.1877 0.127 Uiso 1 calc . . GR
H39C H 0.1029 0.4903 0.1987 0.127 Uiso 1 calc . . GR
C40 C -0.070(2) 0.429(2) 0.3236(10) 0.114(15) Uani 1 d . . .
H40 H -0.0988 0.4680 0.3122 0.137 Uiso 1 calc . . R
C41 C 0.1638(18) 0.4926(11) -0.1813(8) 0.065(6) Uani 1 d . . .
H41A H 0.2353 0.4896 -0.1753 0.098 Uiso 1 calc . . GR
H41B H 0.1440 0.5116 -0.2145 0.098 Uiso 1 calc . . GR
H41C H 0.1356 0.4497 -0.1801 0.098 Uiso 1 calc . . GR
C42 C 0.113(2) 0.5985(12) -0.1529(11) 0.096(11) Uani 1 d . . .
H42A H 0.0433 0.6080 -0.1522 0.145 Uiso 1 calc . . GR
H42B H 0.1310 0.6096 -0.1861 0.145 Uiso 1 calc . . GR
H42C H 0.1522 0.6236 -0.1269 0.145 Uiso 1 calc . . GR
Cu1 Cu 0.2788(19) 0.2467(9) 0.1743(8) 0.103(12) Uani 0.179(15) d . . .
O41 O -0.2721(11) 0.3882(7) 0.2347(5) 0.055(3) Uani 1 d . . .
H41D H -0.2243 0.3853 0.2165 0.082 Uiso 1 d . . G
H41E H -0.3050 0.4216 0.2230 0.082 Uiso 1 d . . G
O42 O 0.7720(12) 0.2247(8) 0.2582(6) 0.063(4) Uani 1 d . . .
H42D H 0.8290 0.2323 0.2751 0.094 Uiso 1 d . . G
H42E H 0.7405 0.2607 0.2589 0.094 Uiso 1 d . . G
O43 O 0.8161(11) 0.2451(8) 0.0916(7) 0.064(4) Uani 1 d . . .
H43A H 0.8186 0.2087 0.1075 0.096 Uiso 1 d . . G
H43B H 0.8600 0.2457 0.0709 0.096 Uiso 1 d . . G


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O7 1.892(12) . ?
W1 O10 1.941(13) . ?
W1 O15 1.917(10) . ?
W1 O33 1.930(11) . ?
W1 O36 2.242(11) . ?
W1 O37 1.713(12) . ?
W2 W11 3.2337(10) . ?
W2 O2 2.177(11) . ?
W2 O7 1.947(12) . ?
W2 O19 1.920(12) . ?
W2 O24 1.949(10) . ?
W2 O27 1.879(11) . ?
W2 O35 1.737(12) . ?
W3 O1 1.898(12) . ?
W3 O4 1.897(10) . ?
W3 O8 1.946(12) . ?
W3 O11 2.218(10) . ?
W3 O39 1.710(11) . ?
W3 O40 1.916(12) . ?
W4 O3 1.880(11) . ?
W4 O16 1.884(11) . ?
W4 O31 1.942(12) . ?
W4 O33 1.952(11) . ?
W4 O34 1.683(11) . ?
W4 O36 2.283(11) . ?
W5 W8 3.2324(9) . ?
W5 O14 1.935(11) . ?
W5 O15 1.885(11) . ?
W5 O25 1.917(12) . ?
W5 O26 1.720(11) . ?
W5 O27 1.941(12) . ?
W5 O29 2.199(11) . ?
W6 O1 1.952(11) . ?
W6 O11 2.274(11) . ?
W6 O21 1.922(9) . ?
W6 O22 1.935(11) . ?
W6 O28 1.734(12) . ?
W6 O32 1.904(11) . ?
W7 W11 3.2300(9) . ?
W7 O2 2.160(10) . ?
W7 O9 1.709(10) . ?
W7 O12 1.962(10) . ?
W7 O18 1.922(11) . ?
W7 O24 1.950(11) . ?
W7 O31 1.891(12) . ?
W8 O5 1.916(10) . ?
W8 O6 1.922(11) . ?
W8 O21 1.892(10) . ?
W8 O23 1.734(11) . ?
W8 O25 1.954(11) . ?
W8 O29 2.196(11) . ?
W9 O4 1.923(10) . ?
W9 O5 1.923(11) . ?
W9 O13 1.694(12) . ?
W9 O14 1.947(11) . ?
W9 O17 1.902(11) . ?
W9 O29 2.197(11) . ?
W10 O8 1.916(11) . ?
W10 O11 2.214(10) . ?
W10 O16 1.929(11) . ?
W10 O18 1.889(11) . ?
W10 O22 1.951(12) . ?
W10 O30 1.732(11) . ?
W11 O2 2.168(10) . ?
W11 O12 1.924(10) . ?
W11 O17 1.932(11) . ?
W11 O19 1.960(11) . ?
W11 O38 1.740(12) . ?
W11 O40 1.906(11) . ?
W12 O3 1.975(11) . ?
W12 O6 1.892(11) . ?
W12 O10 1.918(11) . ?
W12 O20 1.722(13) . ?
W12 O32 1.945(11) . ?
W12 O36 2.218(11) . ?
O2 Cu1 1.87(3) . ?
O11 Cu1 1.84(2) . ?
O29 Cu1 1.83(2) . ?
O36 Cu1 1.61(3) . ?
N1 C1 1.35(2) . ?
N1 C5 1.47(2) . ?
N1 C10 1.43(2) . ?
C1 C4 1.43(2) . ?
C1 C12 1.43(2) . ?
N2 C3 1.32(2) . ?
N2 C17 1.47(3) . ?
N2 C39 1.44(3) . ?
C2 C4 1.35(3) . ?
C2 N4 1.36(2) . ?
C3 C6 1.41(3) . ?
C3 C8 1.41(2) . ?
C6 C7 1.39(3) . ?
C7 N3 1.32(2) . ?
C8 C9 1.35(3) . ?
N3 C9 1.33(2) . ?
N4 C11 1.36(2) . ?
C11 C12 1.37(3) . ?
N5 C13 1.36(3) . ?
N5 C25 1.42(3) . ?
N5 C27 1.44(3) . ?
C13 C14 1.38(3) . ?
C13 C15 1.46(3) . ?
N6 C16 1.35(3) . ?
N6 C40 1.46(5) . ?
C14 C40 1.29(4) . ?
C15 C16 1.34(3) . ?
N7 C19 1.35(2) . ?
N7 C29 1.444(19) . ?
N7 C34 1.50(2) . ?
C18 C19 1.46(2) . ?
C18 C28 1.33(2) . ?
C19 C20 1.36(2) . ?
C20 C30 1.39(2) . ?
C21 C22 1.44(3) . ?
C21 N11 1.34(2) . ?
C21 C32 1.40(2) . ?
N8 C23 1.38(3) . ?
N8 C24 1.30(3) . ?
N9 C26 1.24(3) . ?
N9 C35 1.35(3) . ?
C22 C26 1.40(3) . ?
C23 C37 1.36(3) . ?
C24 C38 1.40(3) . ?
N10 C28 1.40(2) . ?
N10 C30 1.34(2) . ?
N11 C33 1.44(2) . ?
N11 C36 1.47(2) . ?
N12 C31 1.37(2) . ?
N12 C41 1.42(3) . ?
N12 C42 1.44(3) . ?
C31 C37 1.41(2) . ?
C31 C38 1.42(3) . ?
C32 C35 1.41(3) . ?

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
O7 W1 O10 161.6(4) . . ?
O7 W1 O15 85.6(5) . . ?
O7 W1 O33 91.4(5) . . ?
O7 W1 O36 88.4(4) . . ?
O10 W1 O36 73.8(4) . . ?
O15 W1 O10 88.1(4) . . ?
O15 W1 O33 159.9(5) . . ?
O15 W1 O36 85.1(4) . . ?
O33 W1 O10 88.6(5) . . ?
O33 W1 O36 75.0(4) . . ?
O37 W1 O7 101.4(5) . . ?
O37 W1 O10 96.8(5) . . ?
O37 W1 O15 102.7(5) . . ?
O37 W1 O33 97.4(5) . . ?
O37 W1 O36 167.8(5) . . ?
O2 W2 W11 41.8(3) . . ?
O7 W2 W11 130.2(3) . . ?
O7 W2 O2 88.5(4) . . ?
O7 W2 O24 86.8(4) . . ?
O19 W2 W11 33.9(3) . . ?
O19 W2 O2 75.7(4) . . ?
O19 W2 O7 164.2(5) . . ?
O19 W2 O24 90.6(4) . . ?
O24 W2 W11 82.7(3) . . ?
O24 W2 O2 74.9(4) . . ?
O27 W2 W11 91.6(4) . . ?
O27 W2 O2 89.9(5) . . ?
O27 W2 O7 84.4(5) . . ?
O27 W2 O19 93.8(5) . . ?
O27 W2 O24 162.6(5) . . ?
O35 W2 W11 129.6(4) . . ?
O35 W2 O2 166.7(5) . . ?
O35 W2 O7 99.7(5) . . ?
O35 W2 O19 96.1(5) . . ?
O35 W2 O24 95.0(5) . . ?
O35 W2 O27 101.2(5) . . ?
O1 W3 O8 88.7(5) . . ?
O1 W3 O11 74.2(4) . . ?
O1 W3 O40 159.0(5) . . ?
O4 W3 O1 90.0(5) . . ?
O4 W3 O8 160.0(5) . . ?
O4 W3 O11 86.9(4) . . ?
O4 W3 O40 85.6(5) . . ?
O8 W3 O11 73.5(4) . . ?
O39 W3 O1 99.5(6) . . ?
O39 W3 O4 102.6(5) . . ?
O39 W3 O8 97.3(5) . . ?
O39 W3 O11 168.7(5) . . ?
O39 W3 O40 101.5(6) . . ?
O40 W3 O8 88.5(5) . . ?
O40 W3 O11 85.1(5) . . ?
O3 W4 O16 92.2(5) . . ?
O3 W4 O31 160.1(4) . . ?
O3 W4 O33 90.2(5) . . ?
O3 W4 O36 74.9(4) . . ?
O16 W4 O31 84.4(5) . . ?
O16 W4 O33 159.3(5) . . ?
O16 W4 O36 87.1(4) . . ?
O31 W4 O33 86.4(5) . . ?
O31 W4 O36 85.3(4) . . ?
O33 W4 O36 73.7(4) . . ?
O34 W4 O3 100.1(5) . . ?
O34 W4 O16 103.3(5) . . ?
O34 W4 O31 99.8(5) . . ?
O34 W4 O33 96.5(5) . . ?
O34 W4 O36 168.7(5) . . ?
O14 W5 W8 81.7(3) . . ?
O14 W5 O27 88.6(5) . . ?
O14 W5 O29 74.1(4) . . ?
O15 W5 W8 90.8(3) . . ?
O15 W5 O14 161.8(5) . . ?
O15 W5 O25 92.6(5) . . ?
O15 W5 O27 83.6(5) . . ?
O15 W5 O29 89.1(4) . . ?
O25 W5 W8 33.7(3) . . ?
O25 W5 O14 90.3(5) . . ?
O25 W5 O27 163.8(5) . . ?
O25 W5 O29 76.4(4) . . ?
O26 W5 W8 129.8(4) . . ?
O26 W5 O14 96.1(5) . . ?
O26 W5 O15 101.4(5) . . ?
O26 W5 O25 96.6(5) . . ?
O26 W5 O27 99.6(5) . . ?
O26 W5 O29 167.7(4) . . ?
O27 W5 W8 130.3(3) . . ?
O27 W5 O29 87.8(4) . . ?
O29 W5 W8 42.6(3) . . ?
O1 W6 O11 71.9(4) . . ?
O21 W6 O1 88.7(5) . . ?
O21 W6 O11 87.8(4) . . ?
O21 W6 O22 160.9(5) . . ?
O22 W6 O1 87.5(5) . . ?
O22 W6 O11 73.3(4) . . ?
O28 W6 O1 97.5(6) . . ?
O28 W6 O11 165.6(5) . . ?
O28 W6 O21 101.9(5) . . ?
O28 W6 O22 97.2(5) . . ?
O28 W6 O32 101.4(6) . . ?
O32 W6 O1 161.1(5) . . ?
O32 W6 O11 89.5(5) . . ?
O32 W6 O21 87.5(4) . . ?
O32 W6 O22 90.0(5) . . ?
O2 W7 W11 41.8(3) . . ?
O9 W7 W11 127.1(4) . . ?
O9 W7 O2 164.1(5) . . ?
O9 W7 O12 94.3(5) . . ?
O9 W7 O18 102.6(5) . . ?
O9 W7 O24 93.2(5) . . ?
O9 W7 O31 100.7(5) . . ?
O12 W7 W11 33.4(3) . . ?
O12 W7 O2 75.2(4) . . ?
O18 W7 W11 86.5(3) . . ?
O18 W7 O2 88.9(4) . . ?
O18 W7 O12 87.1(5) . . ?
O18 W7 O24 164.1(4) . . ?
O24 W7 W11 82.8(3) . . ?
O24 W7 O2 75.3(4) . . ?
O24 W7 O12 90.4(5) . . ?
O31 W7 W11 132.0(3) . . ?
O31 W7 O2 90.6(4) . . ?
O31 W7 O12 164.6(4) . . ?
O31 W7 O18 86.7(5) . . ?
O31 W7 O24 91.7(4) . . ?
O5 W8 W5 82.9(3) . . ?
O5 W8 O6 160.1(5) . . ?
O5 W8 O25 91.6(5) . . ?
O5 W8 O29 74.3(4) . . ?
O6 W8 W5 85.3(3) . . ?
O6 W8 O25 87.2(5) . . ?
O6 W8 O29 86.1(4) . . ?
O21 W8 W5 130.2(3) . . ?
O21 W8 O5 90.0(5) . . ?
O21 W8 O6 85.4(5) . . ?
O21 W8 O25 162.4(5) . . ?
O21 W8 O29 87.9(5) . . ?
O23 W8 W5 129.5(4) . . ?
O23 W8 O5 100.0(5) . . ?
O23 W8 O6 99.9(5) . . ?
O23 W8 O21 100.3(5) . . ?
O23 W8 O25 96.7(5) . . ?
O23 W8 O29 170.2(5) . . ?
O25 W8 W5 33.0(3) . . ?
O25 W8 O29 75.7(4) . . ?
O29 W8 W5 42.7(3) . . ?
O4 W9 O5 88.3(5) . . ?
O4 W9 O14 161.4(5) . . ?
O4 W9 O29 87.7(4) . . ?
O5 W9 O14 89.1(5) . . ?
O5 W9 O29 74.2(4) . . ?
O13 W9 O4 102.1(5) . . ?
O13 W9 O5 97.6(6) . . ?
O13 W9 O14 96.5(5) . . ?
O13 W9 O17 100.4(6) . . ?
O13 W9 O29 167.2(5) . . ?
O14 W9 O29 73.9(4) . . ?
O17 W9 O4 86.1(5) . . ?
O17 W9 O5 161.9(5) . . ?
O17 W9 O14 90.8(5) . . ?
O17 W9 O29 88.4(5) . . ?
O8 W10 O11 74.2(4) . . ?
O8 W10 O16 160.7(5) . . ?
O8 W10 O22 89.2(5) . . ?
O16 W10 O11 86.7(4) . . ?
O16 W10 O22 87.4(5) . . ?
O18 W10 O8 90.9(5) . . ?
O18 W10 O11 86.4(4) . . ?
O18 W10 O16 85.9(5) . . ?
O18 W10 O22 160.0(5) . . ?
O22 W10 O11 74.4(4) . . ?
O30 W10 O8 96.8(5) . . ?
O30 W10 O11 167.6(5) . . ?
O30 W10 O16 102.4(5) . . ?
O30 W10 O18 102.5(5) . . ?
O30 W10 O22 97.3(5) . . ?
W7 W11 W2 60.31(2) . . ?
O2 W11 W2 42.0(3) . . ?
O2 W11 W7 41.6(3) . . ?
O12 W11 W2 83.7(3) . . ?
O12 W11 W7 34.1(3) . . ?
O12 W11 O2 75.8(4) . . ?
O12 W11 O17 162.4(5) . . ?
O12 W11 O19 91.1(4) . . ?
O17 W11 W2 85.8(3) . . ?
O17 W11 W7 128.4(4) . . ?
O17 W11 O2 87.0(4) . . ?
O17 W11 O19 87.7(4) . . ?
O19 W11 W2 33.2(4) . . ?
O19 W11 W7 83.1(3) . . ?
O19 W11 O2 75.1(5) . . ?
O38 W11 W2 129.7(4) . . ?
O38 W11 W7 132.3(4) . . ?
O38 W11 O2 169.7(5) . . ?
O38 W11 O12 98.5(5) . . ?
O38 W11 O17 99.0(5) . . ?
O38 W11 O19 96.6(6) . . ?
O38 W11 O40 99.4(6) . . ?
O40 W11 W2 130.9(4) . . ?
O40 W11 W7 89.5(3) . . ?
O40 W11 O2 89.3(5) . . ?
O40 W11 O12 91.2(5) . . ?
O40 W11 O17 85.2(5) . . ?
O40 W11 O19 163.2(5) . . ?
O3 W12 O36 74.7(4) . . ?
O6 W12 O3 159.9(4) . . ?
O6 W12 O10 92.3(4) . . ?
O6 W12 O32 86.4(4) . . ?
O6 W12 O36 86.4(4) . . ?
O10 W12 O3 89.4(4) . . ?
O10 W12 O32 161.6(5) . . ?
O10 W12 O36 74.8(5) . . ?
O20 W12 O3 97.7(5) . . ?
O20 W12 O6 101.7(5) . . ?
O20 W12 O10 100.2(6) . . ?
O20 W12 O32 98.0(5) . . ?
O20 W12 O36 170.8(5) . . ?
O32 W12 O3 85.8(4) . . ?
O32 W12 O36 86.8(5) . . ?
W3 O1 W6 118.8(5) . . ?
W7 O2 W2 97.0(4) . . ?
W7 O2 W11 96.5(4) . . ?
W11 O2 W2 96.2(5) . . ?
Cu1 O2 W2 118.2(7) . . ?
Cu1 O2 W7 117.8(9) . . ?
Cu1 O2 W11 125.4(9) . . ?
W4 O3 W12 116.7(5) . . ?
W3 O4 W9 151.2(6) . . ?
W8 O5 W9 115.9(5) . . ?
W12 O6 W8 152.4(6) . . ?
W1 O7 W2 149.6(6) . . ?
W10 O8 W3 116.6(6) . . ?
W12 O10 W1 116.5(6) . . ?
W3 O11 W6 95.1(4) . . ?
W10 O11 W3 95.7(4) . . ?
W10 O11 W6 95.2(4) . . ?
Cu1 O11 W3 127.3(10) . . ?
Cu1 O11 W6 115.9(9) . . ?
Cu1 O11 W10 120.6(8) . . ?
W11 O12 W7 112.4(5) . . ?
W5 O14 W9 115.4(5) . . ?
W5 O15 W1 152.2(6) . . ?
W4 O16 W10 153.2(6) . . ?
W9 O17 W11 150.6(7) . . ?
W10 O18 W7 149.4(7) . . ?
W2 O19 W11 112.9(6) . . ?
W8 O21 W6 150.6(6) . . ?
W6 O22 W10 117.1(6) . . ?
W2 O24 W7 112.8(5) . . ?
W5 O25 W8 113.2(5) . . ?
W2 O27 W5 151.9(7) . . ?
W8 O29 W5 94.7(4) . . ?
W8 O29 W9 95.6(4) . . ?
W9 O29 W5 96.6(4) . . ?
Cu1 O29 W5 118.2(8) . . ?
Cu1 O29 W8 120.4(10) . . ?
Cu1 O29 W9 124.8(10) . . ?
W7 O31 W4 150.5(6) . . ?
W6 O32 W12 147.9(6) . . ?
W1 O33 W4 117.2(6) . . ?
W1 O36 W4 94.1(5) . . ?
W12 O36 W1 94.8(5) . . ?
W12 O36 W4 93.7(4) . . ?
Cu1 O36 W1 122.0(9) . . ?
Cu1 O36 W4 121.4(9) . . ?
Cu1 O36 W12 123.3(10) . . ?
W11 O40 W3 151.7(7) . . ?
C1 N1 C5 117.8(15) . . ?
C1 N1 C10 125.0(15) . . ?
C10 N1 C5 116.7(15) . . ?
N1 C1 C4 121.7(15) . . ?
N1 C1 C12 122.9(16) . . ?
C12 C1 C4 115.4(16) . . ?
C3 N2 C17 121.5(18) . . ?
C3 N2 C39 123.1(18) . . ?
C39 N2 C17 114(2) . . ?
C4 C2 N4 121.3(18) . . ?
N2 C3 C6 121.6(17) . . ?
N2 C3 C8 121.6(18) . . ?
C6 C3 C8 116.8(17) . . ?
C2 C4 C1 120.9(17) . . ?
C7 C6 C3 118.0(16) . . ?
N3 C7 C6 121.9(18) . . ?
C9 C8 C3 121.4(18) . . ?
C7 N3 C9 121.7(19) . . ?
C11 N4 C2 121.0(16) . . ?
N3 C9 C8 120.1(18) . . ?
N4 C11 C12 119.6(17) . . ?
C11 C12 C1 121.6(17) . . ?
C13 N5 C25 121.1(18) . . ?
C13 N5 C27 114(2) . . ?
C25 N5 C27 125(2) . . ?
N5 C13 C14 128(2) . . ?
N5 C13 C15 119.2(18) . . ?
C14 C13 C15 112(2) . . ?
C16 N6 C40 118(2) . . ?
C40 C14 C13 131(4) . . ?
C16 C15 C13 119(2) . . ?
C15 C16 N6 124(2) . . ?
C19 N7 C29 119.6(14) . . ?
C19 N7 C34 122.4(14) . . ?
C29 N7 C34 118.0(14) . . ?
C28 C18 C19 119.7(15) . . ?
N7 C19 C18 119.8(14) . . ?
N7 C19 C20 122.3(15) . . ?
C20 C19 C18 118.0(14) . . ?
C19 C20 C30 120.1(16) . . ?
N11 C21 C22 121.8(16) . . ?
N11 C21 C32 121.6(16) . . ?
C32 C21 C22 116.6(16) . . ?
C24 N8 C23 122.3(19) . . ?
C26 N9 C35 118.6(19) . . ?
C26 C22 C21 116.3(19) . . ?
C37 C23 N8 118(2) . . ?
N8 C24 C38 122(2) . . ?
N9 C26 C22 127(2) . . ?
C30 N10 C28 120.0(15) . . ?
C21 N11 C33 121.7(16) . . ?
C21 N11 C36 122.2(15) . . ?
C33 N11 C36 116.0(17) . . ?
C18 C28 N10 121.0(16) . . ?
C31 N12 C41 120.1(17) . . ?
C31 N12 C42 119.5(17) . . ?
C41 N12 C42 119.7(18) . . ?
N10 C30 C20 121.1(16) . . ?
N12 C31 C37 121.4(18) . . ?
N12 C31 C38 122.7(17) . . ?
C37 C31 C38 115.7(17) . . ?
C21 C32 C35 119.7(18) . . ?
N9 C35 C32 121.5(19) . . ?
C23 C37 C31 123(2) . . ?
C24 C38 C31 119(2) . . ?
C14 C40 N6 115(3) . . ?
O11 Cu1 O2 102.7(12) . . ?
O29 Cu1 O2 105.8(14) . . ?
O29 Cu1 O11 105.2(12) . . ?
O36 Cu1 O2 114.6(12) . . ?
O36 Cu1 O11 114.5(15) . . ?
O36 Cu1 O29 113.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
