# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1497464'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 Cu4 N28 O52 Si W12'
_chemical_formula_weight         4193.47

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   10.8478(3)
_cell_length_b                   13.1152(3)
_cell_length_c                   27.6434(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.886(2)
_cell_angle_gamma                90.00
_cell_volume                     3885.65(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7275
_cell_measurement_theta_min      3.1520
_cell_measurement_theta_max      29.0890

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3788
_exptl_absorpt_coefficient_mu    18.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?Xcalibur,Eos,Gemini?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17362
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6846
_reflns_number_gt                6473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1092.2223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6846
_refine_ls_number_parameters     619
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1857
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.28227(10) 0.43072(9) 0.45870(4) 0.0194(3) Uani 1 1 d . . .
Cu1 Cu 0.0756(3) 0.2885(2) 0.25024(11) 0.0150(6) Uani 1 1 d . . .
Si1 Si 0.0000 0.5000 0.5000 0.017(2) Uani 1 2 d SU . .
O1W O 0.1211(18) 0.1838(14) 0.1855(7) 0.023(4) Uani 1 1 d . . .
C1 C 0.266(3) 0.167(2) 0.3276(10) 0.025(6) Uani 1 1 d . . .
O1 O 0.415(3) 0.391(2) 0.4389(11) 0.058(7) Uani 1 1 d U . .
W2 W 0.14645(10) 0.26870(9) 0.53848(4) 0.0191(3) Uani 1 1 d . . .
Cu2 Cu 0.4021(3) 0.0522(3) 0.41602(11) 0.0217(7) Uani 1 1 d . . .
N2 N 0.152(2) 0.1961(18) 0.3075(8) 0.020(5) Uani 1 1 d U . .
C2 C 0.386(3) 0.183(2) 0.3067(10) 0.022(6) Uani 1 1 d U . .
O2W O 0.352(3) 0.125(2) 0.4714(11) 0.065(8) Uani 1 1 d U . .
W3 W 0.28376(10) 0.50158(10) 0.58206(4) 0.0249(3) Uani 1 1 d . . .
N3 N 0.075(2) 0.1640(19) 0.3401(9) 0.025(5) Uani 1 1 d U . .
O3W O 0.340(2) -0.089(2) 0.4477(10) 0.051(7) Uani 1 1 d U . .
O3 O 0.159(3) 0.392(2) 0.4031(11) 0.067(8) Uani 1 1 d U . .
W4 W -0.13142(13) 0.33806(10) 0.58069(4) 0.0296(3) Uani 1 1 d . . .
O4 O 0.236(2) 0.3056(18) 0.4873(8) 0.039(5) Uani 1 1 d U . .
N4 N 0.143(2) 0.1181(17) 0.3768(8) 0.019(5) Uani 1 1 d U . .
O4W O 0.578(2) 0.046(2) 0.4556(10) 0.051(7) Uani 1 1 d U . .
C4 C 0.484(3) 0.225(2) 0.3356(9) 0.024(6) Uani 1 1 d . . .
H4A H 0.4772 0.2482 0.3669 0.029 Uiso 1 1 calc R . .
W5 W 0.00328(15) 0.57307(10) 0.62230(4) 0.0333(3) Uani 1 1 d U . .
O5 O 0.342(2) 0.4793(17) 0.5213(8) 0.034(5) Uani 1 1 d U . .
C5 C 0.598(2) 0.235(2) 0.3171(9) 0.018(5) Uani 1 1 d U . .
H5A H 0.6651 0.2696 0.3344 0.022 Uiso 1 1 calc R . .
N5 N 0.265(2) 0.1198(19) 0.3704(8) 0.023(5) Uani 1 1 d . . .
O5W O 0.022(4) 0.228(4) 0.0803(16) 0.110(14) Uani 1 1 d U . .
W6 W -0.13853(14) 0.26582(10) 0.45678(5) 0.0364(4) Uani 1 1 d . . .
N6 N 0.7194(18) 0.1964(16) 0.2526(7) 0.013(4) Uani 1 1 d U . .
O6 O 0.220(3) 0.158(2) 0.5558(9) 0.065(9) Uani 1 1 d . . .
C6 C 0.605(3) 0.190(2) 0.2724(11) 0.028(7) Uani 1 1 d U . .
O6W O 0.090(3) -0.019(3) 0.4551(13) 0.080(11) Uani 1 1 d . . .
N7 N 0.7219(19) 0.1822(17) 0.2042(8) 0.017(5) Uani 1 1 d . . .
C7 C 0.506(3) 0.146(2) 0.2446(12) 0.031(7) Uani 1 1 d U . .
H7A H 0.5129 0.1188 0.2140 0.037 Uiso 1 1 calc R . .
O7 O 0.021(3) 0.218(2) 0.4882(11) 0.062(8) Uani 1 1 d U . .
N8 N -0.090(2) 0.2203(16) 0.2426(8) 0.016(4) Uani 1 1 d U . .
O8 O 0.251(3) 0.359(2) 0.5819(10) 0.052(7) Uani 1 1 d U . .
C8 C 0.393(2) 0.1408(19) 0.2625(9) 0.015(5) Uani 1 1 d U . .
H8A H 0.3239 0.1095 0.2446 0.018 Uiso 1 1 calc R . .
C9 C 0.835(2) 0.218(2) 0.2751(9) 0.017(5) Uani 1 1 d U . .
H9B H 0.8583 0.2294 0.3085 0.020 Uiso 1 1 calc R . .
N9 N -0.004(2) 0.3972(17) 0.1987(8) 0.018(5) Uani 1 1 d U . .
O9 O 0.418(3) 0.499(2) 0.6219(9) 0.059(8) Uani 1 1 d . . .
N10 N 0.2369(19) 0.3641(17) 0.2559(8) 0.017(5) Uani 1 1 d . . .
O10 O -0.202(2) 0.1525(17) 0.4370(9) 0.043(6) Uani 1 1 d . . .
C10 C 0.837(2) 0.1970(18) 0.2000(9) 0.014(5) Uani 1 1 d U . .
H10A H 0.8677 0.1920 0.1704 0.016 Uiso 1 1 calc R . .
C11 C 0.613(2) -0.0592(19) 0.3221(9) 0.014(5) Uani 1 1 d U . .
O11 O -0.260(3) 0.359(3) 0.4342(14) 0.084(10) Uani 1 1 d U . .
N12 N 0.4778(18) -0.0173(17) 0.3653(7) 0.016(5) Uani 1 1 d . . .
C12 C 0.735(2) -0.064(2) 0.3058(10) 0.018(5) Uani 1 1 d U . .
O12 O 0.020(2) 0.281(2) 0.5795(10) 0.053(7) Uani 1 1 d U . .
O13 O 0.167(3) 0.520(3) 0.6258(12) 0.072(9) Uani 1 1 d U . .
N13 N 0.598(2) -0.0055(18) 0.3613(8) 0.019(5) Uani 1 1 d U . .
C13 C 0.841(3) -0.078(2) 0.3380(11) 0.026(6) Uani 1 1 d U . .
H13A H 0.8350 -0.0877 0.3709 0.032 Uiso 1 1 calc R . .
N14 N 0.420(2) -0.0762(17) 0.3309(8) 0.017(5) Uani 1 1 d U . .
C14 C 0.956(2) -0.0788(19) 0.3239(9) 0.015(5) Uani 1 1 d U . .
H14A H 1.0269 -0.0862 0.3472 0.018 Uiso 1 1 calc R . .
O14 O -0.186(2) 0.273(2) 0.5195(10) 0.051(7) Uani 1 1 d U . .
N15 N 1.0861(19) -0.0785(16) 0.2587(7) 0.014(4) Uani 1 1 d U . .
C15 C 0.966(2) -0.0681(19) 0.2741(9) 0.015(5) Uani 1 1 d U . .
O15 O -0.195(2) 0.2597(17) 0.6181(8) 0.034(5) Uani 1 1 d U . .
O16 O -0.260(2) 0.433(2) 0.5658(9) 0.051(6) Uani 1 1 d U . .
N16 N 1.107(2) -0.0348(16) 0.2139(8) 0.016(5) Uani 1 1 d U . .
C16 C 0.864(2) -0.0499(18) 0.2398(9) 0.012(5) Uani 1 1 d U . .
H16A H 0.8720 -0.0389 0.2072 0.015 Uiso 1 1 calc R . .
C17 C 0.744(2) -0.0481(19) 0.2556(9) 0.015(5) Uani 1 1 d . . .
H17A H 0.6724 -0.0367 0.2331 0.018 Uiso 1 1 calc R . .
O17 O -0.053(3) 0.434(3) 0.6270(12) 0.074(9) Uani 1 1 d U . .
C18 C 1.180(2) -0.1395(17) 0.2746(8) 0.008(5) Uani 1 1 d U . .
H18B H 1.1866 -0.1791 0.3028 0.010 Uiso 1 1 calc R . .
O18 O 0.069(3) 0.697(3) 0.6004(12) 0.075(9) Uani 1 1 d U . .
O19 O 0.0002(17) 0.6059(14) 0.6808(7) 0.020(4) Uani 1 1 d U . .
C19 C 1.215(2) -0.0712(19) 0.2087(9) 0.014(5) Uani 1 1 d U . .
H19A H 1.2561 -0.0540 0.1826 0.017 Uiso 1 1 calc R . .
O20 O 0.087(3) 0.501(3) 0.4537(12) 0.013(7) Uani 0.50 1 d PU . .
O21 O -0.016(3) 0.388(2) 0.5170(11) 0.011(7) Uani 0.50 1 d PU . .
O22 O 0.087(3) 0.554(3) 0.5491(12) 0.015(7) Uani 0.50 1 d PU . .
O23 O -0.125(3) 0.557(3) 0.4864(13) 0.019(8) Uani 0.50 1 d PU . .


_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 1.69(3) . ?
W1 O5 1.86(2) . ?
W1 O16 1.91(3) 3_566 ?
W1 O4 1.92(2) . ?
W1 O3 1.94(3) . ?
W1 O20 2.30(3) . ?
W1 O23 2.45(4) 3_566 ?
Cu1 N8 1.99(2) . ?
Cu1 N10 2.00(2) . ?
Cu1 N2 2.06(2) . ?
Cu1 N9 2.10(2) . ?
Cu1 O1W 2.367(18) . ?
Si1 O23 1.55(4) . ?
Si1 O23 1.55(4) 3_566 ?
Si1 O21 1.56(3) 3_566 ?
Si1 O21 1.56(3) . ?
Si1 O22 1.68(3) 3_566 ?
Si1 O22 1.68(3) . ?
Si1 O20 1.70(3) . ?
Si1 O20 1.70(3) 3_566 ?
C1 N2 1.33(4) . ?
C1 N5 1.34(4) . ?
C1 C2 1.52(4) . ?
W2 O6 1.69(3) . ?
W2 O4 1.89(2) . ?
W2 O7 1.91(3) . ?
W2 O12 1.92(3) . ?
W2 O8 1.92(3) . ?
W2 O21 2.36(3) . ?
W2 O23 2.39(4) 3_566 ?
Cu2 O2W 1.95(3) . ?
Cu2 N12 1.96(2) . ?
Cu2 N5 2.00(2) . ?
Cu2 O4W 2.05(3) . ?
Cu2 O3W 2.19(3) . ?
N2 N3 1.39(3) . ?
C2 C4 1.35(4) . ?
C2 C8 1.35(4) . ?
W3 O9 1.68(2) . ?
W3 O11 1.89(4) 3_566 ?
W3 O13 1.90(3) . ?
W3 O5 1.90(2) . ?
W3 O8 1.90(3) . ?
W3 O22 2.30(3) . ?
W3 O23 2.47(4) 3_566 ?
N3 N4 1.30(3) . ?
O3 W5 1.85(3) 3_566 ?
W4 O15 1.68(2) . ?
W4 O12 1.81(3) . ?
W4 O16 1.87(3) . ?
W4 O17 1.90(3) . ?
W4 O14 1.90(3) . ?
W4 O20 2.39(3) 3_566 ?
W4 O21 2.40(3) . ?
N4 N5 1.37(3) . ?
C4 C5 1.41(4) . ?
W5 O19 1.678(18) . ?
W5 O3 1.85(3) 3_566 ?
W5 O13 1.89(3) . ?
W5 O18 1.91(3) . ?
W5 O17 1.94(3) . ?
W5 O22 2.35(3) . ?
W5 O20 2.39(3) 3_566 ?
C5 C6 1.38(4) . ?
W6 O10 1.69(2) . ?
W6 O11 1.83(4) . ?
W6 O14 1.89(3) . ?
W6 O7 1.91(3) . ?
W6 O18 1.92(3) 3_566 ?
W6 O22 2.44(3) 3_566 ?
N6 C9 1.34(3) . ?
N6 N7 1.36(3) . ?
N6 C6 1.43(4) . ?
C6 C7 1.35(4) . ?
N7 C10 1.29(3) . ?
C7 C8 1.39(4) . ?
N8 C9 1.30(3) 1_455 ?
N8 C10 1.35(3) 1_455 ?
C9 N8 1.30(3) 1_655 ?
N9 C11 1.36(3) 2 ?
N9 N14 1.36(3) 2 ?
N10 C18 1.33(3) 2_655 ?
N10 C19 1.34(3) 2_655 ?
C10 N8 1.35(3) 1_655 ?
C11 N13 1.32(3) . ?
C11 N9 1.36(3) 2_545 ?
C11 C12 1.47(4) . ?
O11 W3 1.89(4) 3_566 ?
N12 N14 1.31(3) . ?
N12 N13 1.33(3) . ?
C12 C13 1.35(4) . ?
C12 C17 1.42(4) . ?
C13 C14 1.36(4) . ?
N14 N9 1.36(3) 2_545 ?
C14 C15 1.41(3) . ?
N15 C18 1.31(3) . ?
N15 N16 1.41(3) . ?
N15 C15 1.44(3) . ?
C15 C16 1.36(3) . ?
O16 W1 1.91(3) 3_566 ?
N16 C19 1.30(3) . ?
C16 C17 1.44(3) . ?
C18 N10 1.33(3) 2_645 ?
O18 W6 1.92(3) 3_566 ?
C19 N10 1.34(3) 2_645 ?
O20 O23 1.81(5) 3_566 ?
O20 W5 2.39(3) 3_566 ?
O20 W4 2.39(3) 3_566 ?
O21 O23 1.71(5) 3_566 ?
O22 W6 2.44(3) 3_566 ?
O23 O21 1.71(5) 3_566 ?
O23 O20 1.81(5) 3_566 ?
O23 W2 2.39(4) 3_566 ?
O23 W1 2.45(4) 3_566 ?
O23 W3 2.47(4) 3_566 ?

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 O5 102.5(12) . . ?
O1 W1 O16 103.9(13) . 3_566 ?
O5 W1 O16 91.0(10) . 3_566 ?
O1 W1 O4 99.3(12) . . ?
O5 W1 O4 89.1(10) . . ?
O16 W1 O4 156.2(11) 3_566 . ?
O1 W1 O3 100.3(14) . . ?
O5 W1 O3 157.1(12) . . ?
O16 W1 O3 85.8(12) 3_566 . ?
O4 W1 O3 84.9(12) . . ?
O1 W1 O20 157.5(13) . . ?
O5 W1 O20 95.8(11) . . ?
O16 W1 O20 62.3(12) 3_566 . ?
O4 W1 O20 94.0(11) . . ?
O3 W1 O20 62.8(13) . . ?
O1 W1 O23 157.3(13) . 3_566 ?
O5 W1 O23 64.9(11) . 3_566 ?
O16 W1 O23 95.4(12) 3_566 3_566 ?
O4 W1 O23 63.2(11) . 3_566 ?
O3 W1 O23 92.8(13) . 3_566 ?
O20 W1 O23 44.7(11) . 3_566 ?
N8 Cu1 N10 176.6(9) . . ?
N8 Cu1 N2 93.9(9) . . ?
N10 Cu1 N2 89.3(9) . . ?
N8 Cu1 N9 88.0(9) . . ?
N10 Cu1 N9 88.7(9) . . ?
N2 Cu1 N9 172.6(9) . . ?
N8 Cu1 O1W 87.1(8) . . ?
N10 Cu1 O1W 93.7(8) . . ?
N2 Cu1 O1W 97.6(8) . . ?
N9 Cu1 O1W 89.6(8) . . ?
O23 Si1 O23 179.993(13) . 3_566 ?
O23 Si1 O21 66.9(18) . 3_566 ?
O23 Si1 O21 113.1(18) 3_566 3_566 ?
O23 Si1 O21 113.1(18) . . ?
O23 Si1 O21 66.9(18) 3_566 . ?
O21 Si1 O21 180(2) 3_566 . ?
O23 Si1 O22 69.3(18) . 3_566 ?
O23 Si1 O22 110.7(18) 3_566 3_566 ?
O21 Si1 O22 103.2(16) 3_566 3_566 ?
O21 Si1 O22 76.8(17) . 3_566 ?
O23 Si1 O22 110.7(18) . . ?
O23 Si1 O22 69.3(18) 3_566 . ?
O21 Si1 O22 76.8(17) 3_566 . ?
O21 Si1 O22 103.2(16) . . ?
O22 Si1 O22 179.997(8) 3_566 . ?
O23 Si1 O20 112.4(17) . . ?
O23 Si1 O20 67.6(17) 3_566 . ?
O21 Si1 O20 70.2(16) 3_566 . ?
O21 Si1 O20 109.8(16) . . ?
O22 Si1 O20 72.8(16) 3_566 . ?
O22 Si1 O20 107.2(16) . . ?
O23 Si1 O20 67.6(17) . 3_566 ?
O23 Si1 O20 112.4(17) 3_566 3_566 ?
O21 Si1 O20 109.8(16) 3_566 3_566 ?
O21 Si1 O20 70.2(16) . 3_566 ?
O22 Si1 O20 107.2(16) 3_566 3_566 ?
O22 Si1 O20 72.8(16) . 3_566 ?
O20 Si1 O20 180.0(18) . 3_566 ?
N2 C1 N5 112(3) . . ?
N2 C1 C2 127(3) . . ?
N5 C1 C2 122(3) . . ?
O6 W2 O4 99.2(12) . . ?
O6 W2 O7 99.2(15) . . ?
O4 W2 O7 86.3(11) . . ?
O6 W2 O12 104.6(13) . . ?
O4 W2 O12 156.1(11) . . ?
O7 W2 O12 87.9(12) . . ?
O6 W2 O8 98.4(14) . . ?
O4 W2 O8 89.4(11) . . ?
O7 W2 O8 162.3(13) . . ?
O12 W2 O8 89.1(12) . . ?
O6 W2 O21 160.1(15) . . ?
O4 W2 O21 95.2(11) . . ?
O7 W2 O21 68.0(12) . . ?
O12 W2 O21 61.2(11) . . ?
O8 W2 O21 95.4(11) . . ?
O6 W2 O23 157.7(15) . 3_566 ?
O4 W2 O23 65.0(11) . 3_566 ?
O7 W2 O23 95.6(13) . 3_566 ?
O12 W2 O23 92.6(12) . 3_566 ?
O8 W2 O23 67.1(12) . 3_566 ?
O21 W2 O23 42.3(11) . 3_566 ?
O2W Cu2 N12 171.5(11) . . ?
O2W Cu2 N5 90.5(11) . . ?
N12 Cu2 N5 96.2(9) . . ?
O2W Cu2 O4W 87.0(12) . . ?
N12 Cu2 O4W 84.7(10) . . ?
N5 Cu2 O4W 153.2(11) . . ?
O2W Cu2 O3W 87.5(12) . . ?
N12 Cu2 O3W 94.8(10) . . ?
N5 Cu2 O3W 112.3(10) . . ?
O4W Cu2 O3W 94.3(10) . . ?
C1 N2 N3 105(2) . . ?
C1 N2 Cu1 137(2) . . ?
N3 N2 Cu1 117.9(17) . . ?
C4 C2 C8 124(3) . . ?
C4 C2 C1 119(2) . . ?
C8 C2 C1 117(2) . . ?
O9 W3 O11 104.4(16) . 3_566 ?
O9 W3 O13 100.3(14) . . ?
O11 W3 O13 86.8(15) 3_566 . ?
O9 W3 O5 101.9(12) . . ?
O11 W3 O5 89.5(13) 3_566 . ?
O13 W3 O5 157.7(12) . . ?
O9 W3 O8 97.2(13) . . ?
O11 W3 O8 158.4(14) 3_566 . ?
O13 W3 O8 89.1(13) . . ?
O5 W3 O8 86.2(10) . . ?
O9 W3 O22 157.3(14) . . ?
O11 W3 O22 62.0(14) 3_566 . ?
O13 W3 O22 62.7(13) . . ?
O5 W3 O22 96.3(11) . . ?
O8 W3 O22 97.5(12) . . ?
O9 W3 O23 157.3(14) . 3_566 ?
O11 W3 O23 93.7(14) 3_566 3_566 ?
O13 W3 O23 94.3(13) . 3_566 ?
O5 W3 O23 64.0(11) . 3_566 ?
O8 W3 O23 65.5(12) . 3_566 ?
O22 W3 O23 45.2(12) . 3_566 ?
N4 N3 N2 109(2) . . ?
W5 O3 W1 137.3(18) 3_566 . ?
O15 W4 O12 102.5(12) . . ?
O15 W4 O16 100.6(12) . . ?
O12 W4 O16 157.0(12) . . ?
O15 W4 O17 99.9(13) . . ?
O12 W4 O17 88.5(13) . . ?
O16 W4 O17 87.0(13) . . ?
O15 W4 O14 99.8(11) . . ?
O12 W4 O14 87.7(12) . . ?
O16 W4 O14 89.0(11) . . ?
O17 W4 O14 160.3(13) . . ?
O15 W4 O20 155.7(11) . 3_566 ?
O12 W4 O20 96.8(12) . 3_566 ?
O16 W4 O20 60.9(12) . 3_566 ?
O17 W4 O20 65.7(13) . 3_566 ?
O14 W4 O20 95.5(11) . 3_566 ?
O15 W4 O21 158.0(11) . . ?
O12 W4 O21 61.5(12) . . ?
O16 W4 O21 96.4(12) . . ?
O17 W4 O21 94.9(13) . . ?
O14 W4 O21 66.4(11) . . ?
O20 W4 O21 46.2(11) 3_566 . ?
W2 O4 W1 136.2(13) . . ?
N3 N4 N5 109(2) . . ?
C2 C4 C5 118(2) . . ?
O19 W5 O3 98.2(12) . 3_566 ?
O19 W5 O13 101.7(12) . . ?
O3 W5 O13 160.0(14) 3_566 . ?
O19 W5 O18 98.7(12) . . ?
O3 W5 O18 92.9(14) 3_566 . ?
O13 W5 O18 86.2(14) . . ?
O19 W5 O17 97.1(12) . . ?
O3 W5 O17 88.0(14) 3_566 . ?
O13 W5 O17 87.5(14) . . ?
O18 W5 O17 163.9(14) . . ?
O19 W5 O22 157.4(11) . . ?
O3 W5 O22 99.8(13) 3_566 . ?
O13 W5 O22 61.6(13) . . ?
O18 W5 O22 66.8(13) . . ?
O17 W5 O22 97.2(13) . . ?
O19 W5 O20 152.5(10) . 3_566 ?
O3 W5 O20 61.9(13) 3_566 3_566 ?
O13 W5 O20 98.6(13) . 3_566 ?
O18 W5 O20 101.0(13) . 3_566 ?
O17 W5 O20 65.3(13) . 3_566 ?
O22 W5 O20 50.1(11) . 3_566 ?
W1 O5 W3 139.3(12) . . ?
C6 C5 C4 118(2) . . ?
C1 N5 N4 105(2) . . ?
C1 N5 Cu2 131.0(19) . . ?
N4 N5 Cu2 123.6(17) . . ?
O10 W6 O11 104.0(15) . . ?
O10 W6 O14 100.6(12) . . ?
O11 W6 O14 89.7(14) . . ?
O10 W6 O7 98.7(12) . . ?
O11 W6 O7 157.2(15) . . ?
O14 W6 O7 87.5(12) . . ?
O10 W6 O18 98.7(14) . 3_566 ?
O11 W6 O18 84.3(15) . 3_566 ?
O14 W6 O18 160.6(14) . 3_566 ?
O7 W6 O18 90.9(13) . 3_566 ?
O10 W6 O22 156.3(12) . 3_566 ?
O11 W6 O22 59.5(14) . 3_566 ?
O14 W6 O22 96.4(12) . 3_566 ?
O7 W6 O22 98.4(12) . 3_566 ?
O18 W6 O22 64.7(13) 3_566 3_566 ?
C9 N6 N7 109(2) . . ?
C9 N6 C6 130(2) . . ?
N7 N6 C6 121(2) . . ?
C7 C6 C5 122(3) . . ?
C7 C6 N6 118(3) . . ?
C5 C6 N6 119(3) . . ?
C10 N7 N6 104(2) . . ?
C6 C7 C8 119(3) . . ?
W2 O7 W6 135.2(17) . . ?
C9 N8 C10 105(2) 1_455 1_455 ?
C9 N8 Cu1 125.9(18) 1_455 . ?
C10 N8 Cu1 126.4(17) 1_455 . ?
W3 O8 W2 134.3(15) . . ?
C2 C8 C7 119(3) . . ?
N8 C9 N6 109(2) 1_655 . ?
C11 N9 N14 105(2) 2 2 ?
C11 N9 Cu1 144.1(18) 2 . ?
N14 N9 Cu1 109.9(15) 2 . ?
C18 N10 C19 105(2) 2_655 2_655 ?
C18 N10 Cu1 127.4(17) 2_655 . ?
C19 N10 Cu1 127.4(17) 2_655 . ?
N7 C10 N8 114(2) . 1_655 ?
N13 C11 N9 111(2) . 2_545 ?
N13 C11 C12 120(2) . . ?
N9 C11 C12 129(2) 2_545 . ?
W6 O11 W3 142(2) . 3_566 ?
N14 N12 N13 111.9(19) . . ?
N14 N12 Cu2 126.1(16) . . ?
N13 N12 Cu2 121.9(16) . . ?
C13 C12 C17 119(3) . . ?
C13 C12 C11 121(2) . . ?
C17 C12 C11 120(2) . . ?
W4 O12 W2 141.2(16) . . ?
W5 O13 W3 136.7(18) . . ?
C11 N13 N12 104(2) . . ?
C12 C13 C14 122(3) . . ?
N12 N14 N9 107.4(19) . 2_545 ?
C13 C14 C15 120(2) . . ?
W6 O14 W4 138.1(15) . . ?
C18 N15 N16 108.7(19) . . ?
C18 N15 C15 130(2) . . ?
N16 N15 C15 119.5(19) . . ?
C16 C15 C14 121(2) . . ?
C16 C15 N15 119(2) . . ?
C14 C15 N15 120(2) . . ?
W4 O16 W1 138.8(16) . 3_566 ?
C19 N16 N15 103(2) . . ?
C15 C16 C17 118(2) . . ?
C12 C17 C16 120(2) . . ?
W4 O17 W5 133.7(18) . . ?
N15 C18 N10 109(2) . 2_645 ?
W5 O18 W6 133.8(19) . 3_566 ?
N16 C19 N10 114(2) . 2_645 ?
Si1 O20 O23 52.1(15) . 3_566 ?
Si1 O20 W1 124.3(17) . . ?
O23 O20 W1 72.3(16) 3_566 . ?
Si1 O20 W5 117.3(16) . 3_566 ?
O23 O20 W5 130(2) 3_566 3_566 ?
W1 O20 W5 97.9(12) . 3_566 ?
Si1 O20 W4 118.5(17) . 3_566 ?
O23 O20 W4 135(2) 3_566 3_566 ?
W1 O20 W4 97.9(12) . 3_566 ?
W5 O20 W4 95.2(11) 3_566 3_566 ?
Si1 O21 O23 56.1(16) . 3_566 ?
Si1 O21 W2 125.7(17) . . ?
O23 O21 W2 69.6(16) 3_566 . ?
Si1 O21 W4 125.0(17) . . ?
O23 O21 W4 137(2) 3_566 . ?
W2 O21 W4 95.1(11) . . ?
Si1 O22 W3 124.3(18) . . ?
Si1 O22 W5 119.9(17) . . ?
W3 O22 W5 98.5(13) . . ?
Si1 O22 W6 117.4(17) . 3_566 ?
W3 O22 W6 96.0(12) . 3_566 ?
W5 O22 W6 94.4(12) . 3_566 ?
Si1 O23 O21 56.9(16) . 3_566 ?
Si1 O23 O20 60.3(16) . 3_566 ?
O21 O23 O20 98(2) 3_566 3_566 ?
Si1 O23 W2 125(2) . 3_566 ?
O21 O23 W2 68.1(16) 3_566 3_566 ?
O20 O23 W2 132(2) 3_566 3_566 ?
Si1 O23 W1 123.3(19) . 3_566 ?
O21 O23 W1 136(2) 3_566 3_566 ?
O20 O23 W1 63.1(15) 3_566 3_566 ?
W2 O23 W1 94.0(13) 3_566 3_566 ?
Si1 O23 W3 121.1(19) . 3_566 ?
O21 O23 W3 128(2) 3_566 3_566 ?
O20 O23 W3 127(2) 3_566 3_566 ?
W2 O23 W3 93.0(12) 3_566 3_566 ?
W1 O23 W3 91.6(12) 3_566 3_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.904
_refine_diff_density_min         -4.646
_refine_diff_density_rms         0.450






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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1497463'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Cr Cu5 Mo6 N28 O31'
_chemical_formula_sum            'C36 H30 Cr Cu5 Mo6 N28 O31'
_chemical_formula_weight         2296.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 C9 N7 H9 Cr1 Mo6 O23'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'


_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   12.8771(6)
_cell_length_b                   13.4775(6)
_cell_length_c                   13.5993(5)
_cell_angle_alpha                107.916(4)
_cell_angle_beta                 103.921(3)
_cell_angle_gamma                112.783(4)
_cell_volume                     1888.46(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3360
_cell_measurement_theta_min      3.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   block
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00   80.45   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000  -60.0000 77


#__ type_ start__ end____ width___ exp.time_
  2 omega    8.00   44.55   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013   77.0000 -150.0000 43


#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   82.30   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000   90.0000 78


#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   64.25   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000   30.0000 85


#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   35.75   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8919   77.0000  -90.0000 55


#__ type_ start__ end____ width___ exp.time_
  6 omega  -41.00   51.65   0.8500   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013   77.0000  150.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0353385000
_diffrn_orient_matrix_UB_12      -0.0082453000
_diffrn_orient_matrix_UB_13      -0.0536600000
_diffrn_orient_matrix_UB_21      -0.0530591000
_diffrn_orient_matrix_UB_22      -0.0461603000
_diffrn_orient_matrix_UB_23      -0.0023319000
_diffrn_orient_matrix_UB_31      -0.0150511000
_diffrn_orient_matrix_UB_32      0.0433255000
_diffrn_orient_matrix_UB_33      0.0269654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5836
_reflns_number_total             6634
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.825
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+4.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.5) H2WA(0.5) H2WB(0.5)
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6203(4) 0.7849(4) 0.1672(3) 0.0165(8) Uani 1 1 d . . . . .
C2 C 0.4628(4) 1.1840(3) -0.1041(3) 0.0168(8) Uani 1 1 d . . . . .
C3 C 0.4669(4) 1.1908(4) 0.0002(3) 0.0208(9) Uani 1 1 d . . . . .
H3 H 0.4168 1.2136 0.0290 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5450(4) 1.1640(4) 0.0624(3) 0.0233(9) Uani 1 1 d . . . . .
H4 H 0.5482 1.1693 0.1329 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6184(4) 1.1294(4) 0.0182(3) 0.0186(9) Uani 1 1 d . . . . .
C6 C 0.6134(4) 1.1193(4) -0.0866(4) 0.0265(10) Uani 1 1 d . . . . .
H6 H 0.6616 1.0939 -0.1163 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5355(4) 1.1478(4) -0.1479(4) 0.0267(10) Uani 1 1 d . . . . .
H7 H 0.5323 1.1423 -0.2185 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7082(4) 1.0985(4) 0.1816(3) 0.0183(9) Uani 1 1 d . . . . .
H8 H 0.6614 1.1132 0.2205 0.022 Uiso 1 1 calc R . . . .
C9 C 0.8340(5) 1.0566(5) 0.1326(4) 0.0345(12) Uani 1 1 d . . . . .
H9 H 0.8948 1.0355 0.1336 0.041 Uiso 1 1 calc R . . . .
C10 C 1.0520(4) 1.3224(4) 0.4215(4) 0.0194(9) Uani 1 1 d . . . . .
C11 C 0.9852(4) 1.3595(4) 0.3493(4) 0.0209(9) Uani 1 1 d . . . . .
C12 C 1.0249(5) 1.3888(5) 0.2715(5) 0.0383(13) Uani 1 1 d . . . . .
H12 H 1.0946 1.3866 0.2655 0.046 Uiso 1 1 calc R . . . .
C13 C 0.9612(5) 1.4215(5) 0.2020(5) 0.0399(13) Uani 1 1 d . . . . .
H13 H 0.9881 1.4415 0.1497 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8580(4) 1.4242(4) 0.2107(4) 0.0213(9) Uani 1 1 d . . . . .
C15 C 0.8208(4) 1.4009(4) 0.2919(4) 0.0229(9) Uani 1 1 d . . . . .
H15 H 0.7537 1.4072 0.3004 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8851(4) 1.3680(4) 0.3610(4) 0.0233(9) Uani 1 1 d . . . . .
H16 H 0.8603 1.3516 0.4157 0.028 Uiso 1 1 calc R . . . .
C17 C 0.7235(4) 1.4745(5) -0.0093(4) 0.0311(11) Uani 1 1 d . . . . .
H17 H 0.7161 1.4846 -0.0747 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6864(4) 1.4576(4) 0.1292(3) 0.0198(9) Uani 1 1 d . . . . .
H18 H 0.6514 1.4526 0.1811 0.024 Uiso 1 1 calc R . . . .
Cr1 Cr 0.5000 0.5000 0.5000 0.01217(19) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.5000 0.0000 0.01437(15) Uani 1 2 d S T P . .
Cu2 Cu 0.93332(5) 0.87325(4) 0.40447(4) 0.01945(13) Uani 1 1 d . . . . .
Cu3 Cu 0.84097(4) 1.05344(4) 0.35501(4) 0.01812(12) Uani 1 1 d . . . . .
Mo1 Mo 0.39191(3) 0.39003(3) 0.21862(3) 0.01699(10) Uani 1 1 d . . . . .
Mo2 Mo 0.48932(3) 0.24829(3) 0.34512(3) 0.01837(10) Uani 1 1 d . . . . .
Mo3 Mo 0.40508(3) 0.64510(3) 0.37341(3) 0.01982(10) Uani 1 1 d . . . . .
N1 N 0.6090(3) 0.6750(3) 0.1353(3) 0.0188(7) Uani 1 1 d . . . . .
N2 N 0.7003(3) 0.6862(3) 0.2178(3) 0.0225(8) Uani 1 1 d . . . . .
N3 N 0.7633(3) 0.7971(3) 0.2944(3) 0.0222(8) Uani 1 1 d . . . . .
N4 N 0.7168(3) 0.8635(3) 0.2658(3) 0.0193(8) Uani 1 1 d . . . . .
N5 N 0.6994(3) 1.1031(3) 0.0842(3) 0.0191(7) Uani 1 1 d . . . . .
N6 N 0.7808(4) 1.0760(4) 0.0508(4) 0.0388(11) Uani 1 1 d . . . . .
N7 N 0.7921(3) 1.0703(3) 0.2150(3) 0.0200(8) Uani 1 1 d . . . . .
N8 N 1.0015(3) 1.2252(3) 0.4385(3) 0.0209(8) Uani 1 1 d . . . . .
N9 N 1.0977(3) 1.2323(3) 0.5140(3) 0.0233(8) Uani 1 1 d . . . . .
N10 N 1.2002(3) 1.3282(3) 0.5397(3) 0.0247(8) Uani 1 1 d . . . . .
N11 N 1.1746(3) 1.3867(3) 0.4829(3) 0.0238(8) Uani 1 1 d . . . . .
N12 N 0.7870(3) 1.4497(3) 0.1333(3) 0.0200(8) Uani 1 1 d . . . . .
N13 N 0.8119(4) 1.4596(4) 0.0431(4) 0.0370(10) Uani 1 1 d . . . . .
N14 N 0.6438(3) 1.4738(3) 0.0404(3) 0.0174(7) Uani 1 1 d . . . . .
O1 O 0.4498(3) 0.4497(3) 0.1363(3) 0.0250(7) Uani 1 1 d . . . . .
O1W O 0.9860(3) 0.9453(3) 0.2861(3) 0.0330(8) Uiso 1 1 d . . . . .
H1WA H 0.9987 1.0231 0.2884 0.049 Uiso 1 1 d GR . . . .
H1WB H 1.0010 0.9053 0.2214 0.049 Uiso 1 1 d GR . . . .
O2 O 0.2656(3) 0.2537(3) 0.1239(3) 0.0310(7) Uani 1 1 d . . . . .
O2W O 0.9747(9) 0.7401(9) 0.2911(8) 0.082(3) Uani 0.5 1 d . . . . .
H2WA H 1.0404 0.7349 0.3317 0.123 Uiso 0.5 1 d GR . . . .
H2WB H 0.9960 0.7595 0.2358 0.123 Uiso 0.5 1 d GR . . . .
O3 O 0.3109(3) 0.4771(3) 0.2625(2) 0.0218(6) Uani 1 1 d . . . . .
O3W O 0.9005(3) 1.0269(2) 0.4826(2) 0.0194(6) Uani 1 1 d . . . . .
O4 O 0.5132(3) 0.3432(3) 0.2625(2) 0.0194(6) Uani 1 1 d . . . . .
O4W O 0.7111(4) 1.0951(4) 0.4158(3) 0.0483(10) Uani 1 1 d . . . . .
O5 O 0.5304(2) 0.5596(2) 0.3884(2) 0.0154(6) Uani 1 1 d . . . . .
O6 O 0.3777(2) 0.3462(2) 0.3659(2) 0.0166(6) Uani 1 1 d . . . . .
O7 O 0.3610(3) 0.1176(3) 0.2450(3) 0.0345(8) Uani 1 1 d . . . . .
O8 O 0.6104(3) 0.2233(3) 0.3477(3) 0.0314(8) Uani 1 1 d . . . . .
O9 O 0.4687(3) 0.2320(2) 0.4763(2) 0.0216(6) Uani 1 1 d . . . . .
O10 O 0.6122(2) 0.4337(2) 0.4997(2) 0.0152(6) Uani 1 1 d . . . . .
O11 O 0.4683(3) 0.7104(3) 0.2990(3) 0.0346(8) Uani 1 1 d . . . . .
O12 O 0.2858(3) 0.6713(3) 0.3729(3) 0.0380(8) Uani 1 1 d . . . . .




_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.478(5) 2_675 ?
C1 N1 1.346(5) . ?
C1 N4 1.330(5) . ?
C2 C1 1.478(5) 2_675 ?
C2 C3 1.380(6) . ?
C2 C7 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C5 C6 1.373(6) . ?
C5 N5 1.433(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 N5 1.324(5) . ?
C8 N7 1.306(5) . ?
C9 H9 0.9300 . ?
C9 N6 1.314(6) . ?
C9 N7 1.350(6) . ?
C10 C11 1.478(5) . ?
C10 N8 1.338(5) . ?
C10 N11 1.341(5) . ?
C11 C12 1.378(7) . ?
C11 C16 1.380(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C14 C15 1.378(6) . ?
C14 N12 1.436(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 N13 1.310(6) . ?
C17 N14 1.356(6) . ?
C18 H18 0.9300 . ?
C18 N12 1.330(5) . ?
C18 N14 1.321(5) . ?
Cr1 O5 1.973(3) . ?
Cr1 O5 1.973(3) 2_666 ?
Cr1 O6 1.966(3) . ?
Cr1 O6 1.966(3) 2_666 ?
Cr1 O10 1.972(3) 2_666 ?
Cr1 O10 1.971(3) . ?
Cu1 N1 2.108(3) . ?
Cu1 N1 2.108(3) 2_665 ?
Cu1 N14 1.998(3) 1_545 ?
Cu1 N14 1.998(3) 2_675 ?
Cu1 O1 2.307(3) 2_665 ?
Cu1 O1 2.307(3) . ?
Cu2 Cu2 3.0364(10) 2_776 ?
Cu2 N3 1.955(3) . ?
Cu2 N9 2.039(4) 2_776 ?
Cu2 O1W 2.230(3) . ?
Cu2 O2W 2.305(10) . ?
Cu2 O3W 2.267(3) . ?
Cu2 O3W 1.915(3) 2_776 ?
Cu3 N4 2.137(3) . ?
Cu3 N7 1.969(3) . ?
Cu3 N8 2.113(3) . ?
Cu3 O3W 1.919(3) . ?
Cu3 O4W 2.214(4) . ?
Mo1 O1 1.716(3) . ?
Mo1 O2 1.703(3) . ?
Mo1 O3 1.908(3) . ?
Mo1 O4 1.933(3) . ?
Mo1 O5 2.313(3) . ?
Mo1 O6 2.284(3) . ?
Mo2 O4 1.933(3) . ?
Mo2 O6 2.306(3) . ?
Mo2 O7 1.695(3) . ?
Mo2 O8 1.713(3) . ?
Mo2 O9 1.930(3) . ?
Mo2 O10 2.297(3) . ?
Mo3 O3 1.940(3) . ?
Mo3 O5 2.324(3) . ?
Mo3 O9 1.949(3) 2_666 ?
Mo3 O10 2.298(3) 2_666 ?
Mo3 O11 1.688(3) . ?
Mo3 O12 1.703(3) . ?
N1 N2 1.337(5) . ?
N2 N3 1.293(5) . ?
N3 N4 1.353(5) . ?
N5 N6 1.364(5) . ?
N8 N9 1.354(5) . ?
N9 Cu2 2.039(4) 2_776 ?
N9 N10 1.309(5) . ?
N10 N11 1.335(5) . ?
N12 N13 1.372(5) . ?
N14 Cu1 1.998(3) 1_565 ?
O1W H1WA 0.9861 . ?
O1W H1WB 0.9860 . ?
O2W H2WA 0.9330 . ?
O2W H2WB 0.9356 . ?
O3W Cu2 1.915(3) 2_776 ?
O9 Mo3 1.949(3) 2_666 ?
O10 Mo3 2.298(3) 2_666 ?


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
N1 C1 C2 125.7(3) . 2_675 ?
N4 C1 C2 123.7(4) . 2_675 ?
N4 C1 N1 110.6(3) . . ?
C3 C2 C1 119.0(4) . 2_675 ?
C3 C2 C7 119.7(4) . . ?
C7 C2 C1 121.2(4) . 2_675 ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 N5 118.3(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 N5 120.5(4) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N5 C8 H8 124.9 . . ?
N7 C8 H8 124.9 . . ?
N7 C8 N5 110.2(4) . . ?
N6 C9 H9 123.2 . . ?
N6 C9 N7 113.6(4) . . ?
N7 C9 H9 123.2 . . ?
N8 C10 C11 126.3(4) . . ?
N8 C10 N11 110.7(3) . . ?
N11 C10 C11 123.0(4) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 C16 119.6(4) . . ?
C16 C11 C10 120.6(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 N12 119.8(4) . . ?
C15 C14 N12 119.5(4) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 120.7(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N13 C17 H17 122.9 . . ?
N13 C17 N14 114.2(4) . . ?
N14 C17 H17 122.9 . . ?
N12 C18 H18 125.1 . . ?
N14 C18 H18 125.1 . . ?
N14 C18 N12 109.8(4) . . ?
O5 Cr1 O5 180.00(6) . 2_666 ?
O6 Cr1 O5 84.54(11) 2_666 2_666 ?
O6 Cr1 O5 95.46(11) 2_666 . ?
O6 Cr1 O5 84.54(11) . . ?
O6 Cr1 O5 95.46(11) . 2_666 ?
O6 Cr1 O6 180.00(16) . 2_666 ?
O6 Cr1 O10 85.14(11) 2_666 2_666 ?
O6 Cr1 O10 85.14(11) . . ?
O6 Cr1 O10 94.86(11) . 2_666 ?
O6 Cr1 O10 94.86(11) 2_666 . ?
O10 Cr1 O5 84.86(11) . 2_666 ?
O10 Cr1 O5 95.15(11) 2_666 2_666 ?
O10 Cr1 O5 95.14(11) . . ?
O10 Cr1 O5 84.86(11) 2_666 . ?
O10 Cr1 O10 180.0 . 2_666 ?
N1 Cu1 N1 180.00(17) . 2_665 ?
N1 Cu1 O1 83.37(12) . . ?
N1 Cu1 O1 96.63(12) 2_665 . ?
N1 Cu1 O1 83.37(12) 2_665 2_665 ?
N1 Cu1 O1 96.63(12) . 2_665 ?
N14 Cu1 N1 89.00(13) 1_545 . ?
N14 Cu1 N1 91.00(13) 1_545 2_665 ?
N14 Cu1 N1 89.00(13) 2_675 2_665 ?
N14 Cu1 N1 91.00(13) 2_675 . ?
N14 Cu1 N14 180.0 2_675 1_545 ?
N14 Cu1 O1 90.42(12) 1_545 2_665 ?
N14 Cu1 O1 89.58(12) 2_675 2_665 ?
N14 Cu1 O1 89.58(12) 1_545 . ?
N14 Cu1 O1 90.42(12) 2_675 . ?
O1 Cu1 O1 180.0 2_665 . ?
N3 Cu2 Cu2 122.58(11) . 2_776 ?
N3 Cu2 N9 97.99(14) . 2_776 ?
N3 Cu2 O1W 85.32(14) . . ?
N3 Cu2 O2W 93.3(3) . . ?
N3 Cu2 O3W 83.62(12) . . ?
N9 Cu2 Cu2 103.33(11) 2_776 2_776 ?
N9 Cu2 O1W 160.49(14) 2_776 . ?
N9 Cu2 O2W 86.4(3) 2_776 . ?
N9 Cu2 O3W 109.43(13) 2_776 . ?
O1W Cu2 Cu2 90.74(9) . 2_776 ?
O1W Cu2 O2W 74.2(3) . . ?
O1W Cu2 O3W 90.02(11) . . ?
O2W Cu2 Cu2 140.2(2) . 2_776 ?
O3W Cu2 Cu2 48.21(9) 2_776 2_776 ?
O3W Cu2 Cu2 39.04(7) . 2_776 ?
O3W Cu2 N3 170.20(13) 2_776 . ?
O3W Cu2 N9 88.39(12) 2_776 2_776 ?
O3W Cu2 O1W 91.15(12) 2_776 . ?
O3W Cu2 O2W 94.5(3) 2_776 . ?
O3W Cu2 O2W 164.1(3) . . ?
O3W Cu2 O3W 87.25(11) 2_776 . ?
N4 Cu3 O4W 94.68(15) . . ?
N7 Cu3 N4 91.08(13) . . ?
N7 Cu3 N8 92.19(14) . . ?
N7 Cu3 O4W 96.31(14) . . ?
N8 Cu3 N4 163.36(14) . . ?
N8 Cu3 O4W 101.17(15) . . ?
O3W Cu3 N4 86.54(12) . . ?
O3W Cu3 N7 172.02(14) . . ?
O3W Cu3 N8 87.99(12) . . ?
O3W Cu3 O4W 91.48(13) . . ?
O1 Mo1 O3 101.43(13) . . ?
O1 Mo1 O4 96.34(13) . . ?
O1 Mo1 O5 95.07(12) . . ?
O1 Mo1 O6 162.24(13) . . ?
O2 Mo1 O1 104.51(15) . . ?
O2 Mo1 O3 99.17(14) . . ?
O2 Mo1 O4 101.05(14) . . ?
O2 Mo1 O5 159.83(13) . . ?
O2 Mo1 O6 91.09(13) . . ?
O3 Mo1 O4 148.70(12) . . ?
O3 Mo1 O5 71.74(11) . . ?
O3 Mo1 O6 84.07(11) . . ?
O4 Mo1 O5 81.25(11) . . ?
O4 Mo1 O6 71.94(10) . . ?
O6 Mo1 O5 70.40(9) . . ?
O4 Mo2 O6 71.44(10) . . ?
O4 Mo2 O10 82.91(11) . . ?
O7 Mo2 O4 100.97(14) . . ?
O7 Mo2 O6 91.80(14) . . ?
O7 Mo2 O8 105.60(17) . . ?
O7 Mo2 O9 97.48(15) . . ?
O7 Mo2 O10 160.08(14) . . ?
O8 Mo2 O4 97.55(13) . . ?
O8 Mo2 O6 161.11(13) . . ?
O8 Mo2 O9 101.52(14) . . ?
O8 Mo2 O10 93.11(14) . . ?
O9 Mo2 O4 148.75(12) . . ?
O9 Mo2 O6 83.03(11) . . ?
O9 Mo2 O10 71.60(11) . . ?
O10 Mo2 O6 70.73(9) . . ?
O3 Mo3 O5 70.96(10) . . ?
O3 Mo3 O9 148.51(12) . 2_666 ?
O3 Mo3 O10 83.43(11) . 2_666 ?
O9 Mo3 O5 82.79(11) 2_666 . ?
O9 Mo3 O10 71.27(10) 2_666 2_666 ?
O10 Mo3 O5 70.31(9) 2_666 . ?
O11 Mo3 O3 100.98(15) . . ?
O11 Mo3 O5 92.25(14) . . ?
O11 Mo3 O9 97.05(15) . 2_666 ?
O11 Mo3 O10 159.73(14) . 2_666 ?
O11 Mo3 O12 105.78(17) . . ?
O12 Mo3 O3 98.84(15) . . ?
O12 Mo3 O5 160.89(14) . . ?
O12 Mo3 O9 100.83(15) . 2_666 ?
O12 Mo3 O10 92.90(14) . 2_666 ?
C1 N1 Cu1 140.7(3) . . ?
N2 N1 C1 105.9(3) . . ?
N2 N1 Cu1 113.3(2) . . ?
N3 N2 N1 108.3(3) . . ?
N2 N3 Cu2 124.3(3) . . ?
N2 N3 N4 111.1(3) . . ?
N4 N3 Cu2 121.0(3) . . ?
C1 N4 Cu3 137.9(3) . . ?
C1 N4 N3 104.0(3) . . ?
N3 N4 Cu3 114.5(2) . . ?
C8 N5 C5 128.3(4) . . ?
C8 N5 N6 109.4(3) . . ?
N6 N5 C5 122.3(3) . . ?
C9 N6 N5 102.7(4) . . ?
C8 N7 C9 104.0(4) . . ?
C8 N7 Cu3 126.0(3) . . ?
C9 N7 Cu3 130.0(3) . . ?
C10 N8 Cu3 138.8(3) . . ?
C10 N8 N9 104.6(3) . . ?
N9 N8 Cu3 113.6(3) . . ?
N8 N9 Cu2 120.2(3) . 2_776 ?
N10 N9 Cu2 128.4(3) . 2_776 ?
N10 N9 N8 109.8(3) . . ?
N9 N10 N11 109.0(3) . . ?
N10 N11 C10 105.9(3) . . ?
C18 N12 C14 128.5(4) . . ?
C18 N12 N13 109.6(3) . . ?
N13 N12 C14 121.6(3) . . ?
C17 N13 N12 102.7(4) . . ?
C17 N14 Cu1 130.3(3) . 1_565 ?
C18 N14 C17 103.8(3) . . ?
C18 N14 Cu1 125.9(3) . 1_565 ?
Mo1 O1 Cu1 170.27(18) . . ?
Cu2 O1W H1WA 126.6 . . ?
Cu2 O1W H1WB 126.5 . . ?
H1WA O1W H1WB 106.9 . . ?
Cu2 O2W H2WA 113.1 . . ?
Cu2 O2W H2WB 114.1 . . ?
H2WA O2W H2WB 104.8 . . ?
Mo1 O3 Mo3 120.88(14) . . ?
Cu2 O3W Cu2 92.75(11) 2_776 . ?
Cu2 O3W Cu3 122.88(14) 2_776 . ?
Cu3 O3W Cu2 101.95(12) . . ?
Mo2 O4 Mo1 118.30(14) . . ?
Cr1 O5 Mo1 101.92(11) . . ?
Cr1 O5 Mo3 101.94(11) . . ?
Mo1 O5 Mo3 92.41(10) . . ?
Cr1 O6 Mo1 103.14(11) . . ?
Cr1 O6 Mo2 101.98(11) . . ?
Mo1 O6 Mo2 92.64(10) . . ?
Mo2 O9 Mo3 118.94(14) . 2_666 ?
Cr1 O10 Mo2 102.15(11) . . ?
Cr1 O10 Mo3 102.90(11) . 2_666 ?
Mo2 O10 Mo3 93.30(10) . 2_666 ?


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
C1 C2 C3 C4 -179.0(4) 2_675 . . . ?
C1 C2 C7 C6 179.7(4) 2_675 . . . ?
C1 N1 N2 N3 -0.5(5) . . . . ?
C2 C1 N1 Cu1 3.9(7) 2_675 . . . ?
C2 C1 N1 N2 -178.1(4) 2_675 . . . ?
C2 C1 N4 Cu3 -26.0(7) 2_675 . . . ?
C2 C1 N4 N3 178.1(4) 2_675 . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C3 C4 C5 N5 179.5(4) . . . . ?
C4 C5 C6 C7 1.8(7) . . . . ?
C4 C5 N5 C8 5.6(6) . . . . ?
C4 C5 N5 N6 -175.6(4) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C5 N5 N6 C9 -179.0(4) . . . . ?
C6 C5 N5 C8 -173.8(4) . . . . ?
C6 C5 N5 N6 4.9(6) . . . . ?
C7 C2 C3 C4 1.3(6) . . . . ?
C8 N5 N6 C9 0.0(5) . . . . ?
C10 C11 C12 C13 178.8(5) . . . . ?
C10 C11 C16 C15 -178.9(4) . . . . ?
C10 N8 N9 Cu2 166.3(3) . . . 2_776 ?
C10 N8 N9 N10 -0.5(5) . . . . ?
C11 C10 N8 Cu3 24.9(7) . . . . ?
C11 C10 N8 N9 -177.3(4) . . . . ?
C11 C10 N11 N10 177.6(4) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C12 C11 C16 C15 2.7(7) . . . . ?
C12 C13 C14 C15 3.5(8) . . . . ?
C12 C13 C14 N12 -175.6(5) . . . . ?
C13 C14 C15 C16 -3.6(7) . . . . ?
C13 C14 N12 C18 -179.1(5) . . . . ?
C13 C14 N12 N13 6.7(7) . . . . ?
C14 C15 C16 C11 0.5(7) . . . . ?
C14 N12 N13 C17 175.9(4) . . . . ?
C15 C14 N12 C18 1.8(7) . . . . ?
C15 C14 N12 N13 -172.3(4) . . . . ?
C16 C11 C12 C13 -2.8(8) . . . . ?
C18 N12 N13 C17 0.7(5) . . . . ?
Cu1 N1 N2 N3 178.1(3) . . . . ?
Cu2 N3 N4 C1 160.1(3) . . . . ?
Cu2 N3 N4 Cu3 -2.3(4) . . . . ?
Cu2 N9 N10 N11 -165.1(3) 2_776 . . . ?
Cu3 N8 N9 Cu2 -29.6(4) . . . 2_776 ?
Cu3 N8 N9 N10 163.7(3) . . . . ?
N1 C1 N4 Cu3 154.8(3) . . . . ?
N1 C1 N4 N3 -1.1(5) . . . . ?
N1 N2 N3 Cu2 -158.8(3) . . . . ?
N1 N2 N3 N4 -0.1(5) . . . . ?
N2 N3 N4 C1 0.7(5) . . . . ?
N2 N3 N4 Cu3 -161.7(3) . . . . ?
N4 C1 N1 Cu1 -176.9(3) . . . . ?
N4 C1 N1 N2 1.0(5) . . . . ?
N5 C5 C6 C7 -178.8(4) . . . . ?
N5 C8 N7 C9 -0.5(5) . . . . ?
N5 C8 N7 Cu3 179.4(3) . . . . ?
N6 C9 N7 C8 0.6(6) . . . . ?
N6 C9 N7 Cu3 -179.4(3) . . . . ?
N7 C8 N5 C5 179.3(4) . . . . ?
N7 C8 N5 N6 0.4(5) . . . . ?
N7 C9 N6 N5 -0.3(6) . . . . ?
N8 C10 C11 C12 -130.7(5) . . . . ?
N8 C10 C11 C16 50.9(6) . . . . ?
N8 C10 N11 N10 -0.4(5) . . . . ?
N8 N9 N10 N11 0.3(5) . . . . ?
N9 N10 N11 C10 0.1(5) . . . . ?
N11 C10 C11 C12 51.6(7) . . . . ?
N11 C10 C11 C16 -126.8(5) . . . . ?
N11 C10 N8 Cu3 -157.2(3) . . . . ?
N11 C10 N8 N9 0.6(5) . . . . ?
N12 C14 C15 C16 175.5(4) . . . . ?
N12 C18 N14 C17 0.4(5) . . . . ?
N12 C18 N14 Cu1 -176.6(3) . . . 1_565 ?
N13 C17 N14 C18 0.1(6) . . . . ?
N13 C17 N14 Cu1 176.8(3) . . . 1_565 ?
N14 C17 N13 N12 -0.5(6) . . . . ?
N14 C18 N12 C14 -175.4(4) . . . . ?
N14 C18 N12 N13 -0.7(5) . . . . ?


_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 -0.006 350 71 ' '
_platon_squeeze_details          
;
;
