#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:44:11 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569835.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569835
loop_
_publ_author_name
'Jimbo, Atsuhiro'
'Li, Chifeng'
'Yonesato, Kentaro'
'Ushiyama, Tomoki'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Molecular hybrids of trivacant lacunary polyoxomolybdate and multidentate
 organic ligands.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10280
_journal_page_last               10284
_journal_paper_doi               10.1039/d3sc03713d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C66 H126 Cu Mo9 N5 O39 P3'
_chemical_formula_weight         2633.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 105.5757(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   27.4763(4)
_cell_length_b                   21.2915(3)
_cell_length_c                   17.3843(3)
_cell_measurement_reflns_used    47230
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.1260
_cell_measurement_theta_min      2.2590
_cell_volume                     9796.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72602
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.184
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.140
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Flack x determined using 8472 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         22455
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+34.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.594
_reflns_number_gt                21155
_reflns_number_total             22455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03713d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1569834--1569837.cif.'
_cod_original_cell_volume        9796.6(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1569835
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52993(2) 0.31167(3) 0.70438(3) 0.01650(11) Uani 1 1 d . . . . .
Mo2 Mo 0.52685(2) 0.15452(2) 0.69635(3) 0.01763(11) Uani 1 1 d . . . . .
Mo3 Mo 0.44200(2) 0.07619(2) 0.53177(3) 0.01622(11) Uani 1 1 d . . . . .
Mo4 Mo 0.36784(2) 0.15614(2) 0.37949(3) 0.01476(11) Uani 1 1 d . . . . .
Mo5 Mo 0.35512(2) 0.32846(2) 0.40341(3) 0.01437(11) Uani 1 1 d . . . . .
Mo6 Mo 0.43236(2) 0.40160(2) 0.55536(3) 0.01444(11) Uani 1 1 d . . . . .
Mo7 Mo 0.54866(2) 0.32377(3) 0.50708(3) 0.01600(11) Uani 1 1 d . . . . .
Mo8 Mo 0.55152(2) 0.16430(3) 0.49382(3) 0.01689(11) Uani 1 1 d . . . . .
Mo9 Mo 0.47001(2) 0.25148(3) 0.35035(3) 0.01524(11) Uani 1 1 d . . . . .
Cu1 Cu 0.35216(4) 0.19614(4) 0.67438(6) 0.02324(18) Uani 1 1 d . . . . .
P1 P 0.44734(6) 0.23840(7) 0.53973(10) 0.0111(3) Uani 1 1 d . . . . .
P2 P 0.45737(7) 0.23207(8) 0.79354(11) 0.0211(3) Uani 1 1 d . . . . .
P3 P 0.32176(7) 0.10808(8) 0.52625(12) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.38397(18) 0.3984(2) 0.6011(3) 0.0196(9) Uani 1 1 d . . . . .
O2 O 0.31148(18) 0.3308(2) 0.4580(3) 0.0210(10) Uani 1 1 d . . . . .
O3 O 0.4014(2) 0.2372(2) 0.7564(4) 0.0277(11) Uani 1 1 d . . . . .
O4 O 0.3098(2) 0.1550(2) 0.5847(3) 0.0262(11) Uani 1 1 d . . . . .
O5 O 0.48457(19) 0.2911(2) 0.7768(3) 0.0212(10) Uani 1 1 d . . . . .
O6 O 0.4796(2) 0.1715(2) 0.7685(3) 0.0252(11) Uani 1 1 d . . . . .
O7 O 0.37270(19) 0.0759(2) 0.5612(3) 0.0231(10) Uani 1 1 d . . . . .
O8 O 0.31651(18) 0.1379(2) 0.4455(3) 0.0222(10) Uani 1 1 d . . . . .
O9 O 0.47426(18) 0.2356(2) 0.6287(3) 0.0155(9) Uani 1 1 d . . . . .
O10 O 0.41516(17) 0.1802(2) 0.5123(3) 0.0145(8) Uani 1 1 d . . . . .
O11 O 0.41422(16) 0.2973(2) 0.5206(3) 0.0143(8) Uani 1 1 d . . . . .
O12 O 0.48861(17) 0.24185(19) 0.4925(3) 0.0133(8) Uani 1 1 d . . . . .
O13 O 0.55839(19) 0.2298(2) 0.7411(3) 0.0219(10) Uani 1 1 d . . . . .
O14 O 0.47203(19) 0.1022(2) 0.6370(3) 0.0188(9) Uani 1 1 d . . . . .
O15 O 0.39748(17) 0.0802(2) 0.4249(3) 0.0172(9) Uani 1 1 d . . . . .
O16 O 0.34727(17) 0.2397(2) 0.3809(3) 0.0181(9) Uani 1 1 d . . . . .
O17 O 0.39568(17) 0.4006(2) 0.4468(3) 0.0169(9) Uani 1 1 d . . . . .
O18 O 0.48219(18) 0.3666(2) 0.6502(3) 0.0175(9) Uani 1 1 d . . . . .
O19 O 0.56017(18) 0.3085(2) 0.6218(3) 0.0197(9) Uani 1 1 d . . . . .
O20 O 0.55353(18) 0.1561(2) 0.6125(3) 0.0194(9) Uani 1 1 d . . . . .
O21 O 0.49533(18) 0.1020(2) 0.4977(3) 0.0184(9) Uani 1 1 d . . . . .
O22 O 0.42412(18) 0.1813(2) 0.3494(3) 0.0177(9) Uani 1 1 d . . . . .
O23 O 0.42242(17) 0.3047(2) 0.3585(3) 0.0173(9) Uani 1 1 d . . . . .
O24 O 0.49842(17) 0.3745(2) 0.5105(3) 0.0164(9) Uani 1 1 d . . . . .
O25 O 0.58586(19) 0.2380(2) 0.5156(3) 0.0205(10) Uani 1 1 d . . . . .
O26 O 0.52195(18) 0.1791(2) 0.3893(3) 0.0188(9) Uani 1 1 d . . . . .
O27 O 0.52715(18) 0.3045(2) 0.3960(3) 0.0192(9) Uani 1 1 d . . . . .
O28 O 0.5694(2) 0.3590(2) 0.7711(3) 0.0240(10) Uani 1 1 d . . . . .
O29 O 0.5640(2) 0.1011(2) 0.7562(3) 0.0249(11) Uani 1 1 d . . . . .
O30 O 0.4496(2) -0.0026(2) 0.5398(3) 0.0250(10) Uani 1 1 d . . . . .
O31 O 0.33003(18) 0.1289(2) 0.2926(3) 0.0216(10) Uani 1 1 d . . . . .
O32 O 0.32382(19) 0.3591(2) 0.3130(3) 0.0220(10) Uani 1 1 d . . . . .
O33 O 0.45074(19) 0.4781(2) 0.5650(3) 0.0211(10) Uani 1 1 d . . . . .
O34 O 0.59817(19) 0.3706(3) 0.5081(3) 0.0255(11) Uani 1 1 d . . . . .
O35 O 0.59687(19) 0.1123(2) 0.4890(3) 0.0249(10) Uani 1 1 d . . . . .
O36 O 0.4706(2) 0.2531(2) 0.2536(3) 0.0247(11) Uani 1 1 d . . . . .
N31 N 0.3448(3) 0.1294(3) 0.7499(5) 0.0330(15) Uani 1 1 d . U . . .
C11 C 0.4679(4) 0.2295(5) 0.9002(5) 0.043(2) Uani 1 1 d . U . . .
C12 C 0.4958(7) 0.2690(6) 0.9491(7) 0.078(3) Uani 1 1 d . U . . .
H12 H 0.512911 0.300897 0.928434 0.093 Uiso 1 1 calc R U . . .
C13 C 0.5017(9) 0.2664(7) 1.0316(9) 0.094(4) Uani 1 1 d . U . . .
H13 H 0.524788 0.293162 1.067397 0.113 Uiso 1 1 calc R U . . .
C14 C 0.4732(7) 0.2242(7) 1.0583(9) 0.077(3) Uani 1 1 d . U . . .
H14 H 0.473202 0.225480 1.112945 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4454(7) 0.1817(9) 1.0119(9) 0.090(4) Uani 1 1 d . U . . .
H15 H 0.427336 0.151405 1.033394 0.108 Uiso 1 1 calc R U . . .
C16 C 0.4429(7) 0.1815(8) 0.9313(8) 0.084(4) Uani 1 1 d . U . . .
H16 H 0.424671 0.149552 0.897275 0.100 Uiso 1 1 calc R U . . .
C21 C 0.2742(3) 0.0476(4) 0.5093(5) 0.0300(17) Uani 1 1 d . . . . .
C22 C 0.2272(4) 0.0576(6) 0.4606(10) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.220093 0.097533 0.435675 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1889(5) 0.0129(7) 0.4452(11) 0.082(5) Uani 1 1 d . . . . .
H23 H 0.156635 0.021729 0.410276 0.099 Uiso 1 1 calc R U . . .
C24 C 0.1995(6) -0.0452(6) 0.4823(10) 0.080(5) Uani 1 1 d . . . . .
H24 H 0.174184 -0.076833 0.473932 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2840(5) -0.0112(6) 0.5421(8) 0.065(4) Uani 1 1 d . . . . .
H26 H 0.317354 -0.020754 0.572764 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3208(5) 0.1414(6) 0.8046(8) 0.064(3) Uani 1 1 d . U . . .
H31 H 0.307015 0.182204 0.805786 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3145(5) 0.0984(5) 0.8597(8) 0.064(3) Uani 1 1 d . U . . .
H32 H 0.295351 0.108843 0.895918 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3356(5) 0.0413(5) 0.8621(7) 0.054(2) Uani 1 1 d . U . . .
H33 H 0.333896 0.011299 0.901743 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3593(7) 0.0289(6) 0.8056(9) 0.080(3) Uani 1 1 d . U . . .
H34 H 0.375275 -0.010623 0.805585 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3607(6) 0.0728(5) 0.7473(8) 0.068(3) Uani 1 1 d . U . . .
H35 H 0.373921 0.060765 0.704199 0.081 Uiso 1 1 calc R U . . .
C25B C 0.2476(7) -0.0564(6) 0.5321(12) 0.096(6) Uani 1 1 d . . . . .
H25B H 0.255148 -0.095419 0.559175 0.116 Uiso 1 1 calc R U . . .
O1W O 0.3418(2) 0.2753(2) 0.6138(4) 0.0277(11) Uani 1 1 d . . . . .
N1 N 0.4501(3) 0.5054(3) 0.3091(4) 0.0353(16) Uani 1 1 d . . . . .
C111 C 0.4219(4) 0.5674(4) 0.2931(5) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.409468 0.573375 0.234581 0.046 Uiso 1 1 calc R U . . .
H11B H 0.445955 0.601818 0.314399 0.046 Uiso 1 1 calc R U . . .
C112 C 0.3768(4) 0.5733(5) 0.3293(6) 0.046(2) Uani 1 1 d . . . . .
H11C H 0.350709 0.542055 0.303930 0.055 Uiso 1 1 calc R U . . .
H11D H 0.388180 0.563642 0.387109 0.055 Uiso 1 1 calc R U . . .
C113 C 0.3540(5) 0.6376(6) 0.3181(9) 0.068(4) Uani 1 1 d . . . . .
H11E H 0.380112 0.668062 0.345694 0.082 Uiso 1 1 calc R U . . .
H11F H 0.345071 0.647755 0.260422 0.082 Uiso 1 1 calc R U . . .
C114 C 0.3093(7) 0.6471(7) 0.3466(9) 0.082(5) Uani 1 1 d . . . . .
H11G H 0.297626 0.690530 0.336323 0.123 Uiso 1 1 calc R U . . .
H11H H 0.282545 0.618336 0.318563 0.123 Uiso 1 1 calc R U . . .
H11I H 0.317696 0.638707 0.404105 0.123 Uiso 1 1 calc R U . . .
C121 C 0.4873(4) 0.5023(4) 0.2597(5) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.505970 0.542507 0.265322 0.047 Uiso 1 1 calc R U . . .
H12B H 0.468372 0.497760 0.202843 0.047 Uiso 1 1 calc R U . . .
C122 C 0.5256(4) 0.4485(4) 0.2818(6) 0.042(2) Uani 1 1 d . . . . .
H12C H 0.550378 0.458471 0.333140 0.050 Uiso 1 1 calc R U . . .
H12D H 0.507671 0.409609 0.289305 0.050 Uiso 1 1 calc R U . . .
C123 C 0.5532(4) 0.4371(6) 0.2196(8) 0.057(3) Uani 1 1 d . . . . .
H12E H 0.572534 0.475224 0.213609 0.068 Uiso 1 1 calc R U . . .
H12F H 0.528532 0.428598 0.167587 0.068 Uiso 1 1 calc R U . . .
C124 C 0.5896(5) 0.3810(7) 0.2428(9) 0.075(4) Uani 1 1 d . . . . .
H12G H 0.607252 0.374391 0.201390 0.112 Uiso 1 1 calc R U . . .
H12H H 0.614335 0.389742 0.293864 0.112 Uiso 1 1 calc R U . . .
H12I H 0.570391 0.343177 0.247903 0.112 Uiso 1 1 calc R U . . .
C131 C 0.4125(4) 0.4506(4) 0.2856(6) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.431432 0.410688 0.298125 0.047 Uiso 1 1 calc R U . . .
H13B H 0.388652 0.452595 0.319369 0.047 Uiso 1 1 calc R U . . .
C132 C 0.3825(4) 0.4489(5) 0.2002(6) 0.048(2) Uani 1 1 d . . . . .
H13C H 0.385864 0.489503 0.174403 0.057 Uiso 1 1 calc R U . . .
H13D H 0.346307 0.442489 0.197096 0.057 Uiso 1 1 calc R U . . .
C133 C 0.4014(7) 0.3944(7) 0.1548(8) 0.079(5) Uani 1 1 d . . . . .
H13E H 0.437528 0.400672 0.157823 0.095 Uiso 1 1 calc R U . . .
H13F H 0.397790 0.353703 0.180223 0.095 Uiso 1 1 calc R U . . .
C134 C 0.3704(6) 0.3935(7) 0.0674(8) 0.075(4) Uani 1 1 d . . . . .
H13G H 0.382349 0.359384 0.039259 0.112 Uiso 1 1 calc R U . . .
H13H H 0.334670 0.386833 0.064576 0.112 Uiso 1 1 calc R U . . .
H13I H 0.374322 0.433700 0.042224 0.112 Uiso 1 1 calc R U . . .
C141 C 0.4758(4) 0.4989(4) 0.3972(5) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.492137 0.457153 0.406982 0.053 Uiso 1 1 calc R U . . .
H14B H 0.449831 0.500817 0.427080 0.053 Uiso 1 1 calc R U . . .
C142 C 0.5155(5) 0.5494(4) 0.4295(6) 0.049(3) Uani 1 1 d . . . . .
H14C H 0.531562 0.561790 0.387168 0.059 Uiso 1 1 calc R U . . .
H14D H 0.498890 0.586978 0.444438 0.059 Uiso 1 1 calc R U . . .
C143 C 0.5560(4) 0.5262(4) 0.5021(6) 0.042(2) Uani 1 1 d . . . . .
H14E H 0.539953 0.512854 0.544039 0.051 Uiso 1 1 calc R U . . .
H14F H 0.573364 0.489395 0.486917 0.051 Uiso 1 1 calc R U . . .
C144 C 0.5938(5) 0.5768(6) 0.5342(8) 0.058(3) Uani 1 1 d . . . . .
H14G H 0.619431 0.560947 0.580773 0.087 Uiso 1 1 calc R U . . .
H14H H 0.610007 0.589605 0.492889 0.087 Uiso 1 1 calc R U . . .
H14I H 0.576641 0.613034 0.549936 0.087 Uiso 1 1 calc R U . . .
N2 N 0.7080(3) 0.2600(3) 0.7259(5) 0.0329(16) Uani 1 1 d . . . . .
C211 C 0.7187(4) 0.2552(5) 0.8159(6) 0.044(2) Uani 1 1 d . U . . .
H21A H 0.735095 0.214212 0.832889 0.052 Uiso 1 1 calc R U . . .
H21B H 0.743226 0.288390 0.840272 0.052 Uiso 1 1 calc R U . . .
C212 C 0.6742(4) 0.2609(7) 0.8489(7) 0.063(3) Uani 1 1 d . U . . .
H21C H 0.645787 0.236612 0.814848 0.076 Uiso 1 1 calc R U . . .
H21D H 0.663799 0.305495 0.846943 0.076 Uiso 1 1 calc R U . . .
C213 C 0.6845(6) 0.2380(9) 0.9326(10) 0.086(4) Uani 1 1 d . U . . .
H21E H 0.710652 0.264725 0.967883 0.104 Uiso 1 1 calc R U . . .
H21F H 0.697689 0.194482 0.935822 0.104 Uiso 1 1 calc R U . . .
C214 C 0.6371(8) 0.2393(11) 0.9607(14) 0.114(5) Uani 1 1 d . U . . .
H21G H 0.644721 0.224074 1.015815 0.171 Uiso 1 1 calc R U . . .
H21H H 0.624346 0.282484 0.958235 0.171 Uiso 1 1 calc R U . . .
H21I H 0.611400 0.212331 0.926215 0.171 Uiso 1 1 calc R U . . .
C221 C 0.6796(3) 0.3201(4) 0.6946(7) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.648064 0.321083 0.711942 0.052 Uiso 1 1 calc R U . . .
H22B H 0.669746 0.318751 0.635496 0.052 Uiso 1 1 calc R U . . .
C222 C 0.7085(4) 0.3810(4) 0.7214(7) 0.046(2) Uani 1 1 d . . . . .
H22C H 0.736589 0.385066 0.696027 0.055 Uiso 1 1 calc R U . . .
H22D H 0.722865 0.380888 0.780039 0.055 Uiso 1 1 calc R U . . .
C223 C 0.6715(4) 0.4362(5) 0.6965(8) 0.052(3) Uani 1 1 d . . . . .
H22E H 0.655334 0.434355 0.638303 0.062 Uiso 1 1 calc R U . . .
H22F H 0.644742 0.433528 0.724664 0.062 Uiso 1 1 calc R U . . .
C224 C 0.7002(5) 0.4980(5) 0.7172(10) 0.072(4) Uani 1 1 d . . . . .
H22G H 0.676630 0.533207 0.701311 0.108 Uiso 1 1 calc R U . . .
H22H H 0.715859 0.499838 0.774854 0.108 Uiso 1 1 calc R U . . .
H22I H 0.726425 0.500663 0.688704 0.108 Uiso 1 1 calc R U . . .
C231 C 0.6746(4) 0.2063(4) 0.6852(6) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.671825 0.207493 0.627267 0.048 Uiso 1 1 calc R U . . .
H23B H 0.640339 0.212028 0.692257 0.048 Uiso 1 1 calc R U . . .
C232 C 0.6947(4) 0.1420(4) 0.7181(8) 0.054(3) Uani 1 1 d . . . . .
H23C H 0.732125 0.143167 0.732791 0.065 Uiso 1 1 calc R U . . .
H23D H 0.684311 0.133909 0.767429 0.065 Uiso 1 1 calc R U . . .
C233 C 0.6771(4) 0.0883(5) 0.6613(8) 0.054(3) Uani 1 1 d . . . . .
H23E H 0.640296 0.092450 0.636554 0.065 Uiso 1 1 calc R U . . .
H23F H 0.682858 0.048279 0.691440 0.065 Uiso 1 1 calc R U . . .
C234 C 0.7047(5) 0.0863(7) 0.5955(9) 0.069(4) Uani 1 1 d . . . . .
H23G H 0.692162 0.050771 0.559780 0.103 Uiso 1 1 calc R U . . .
H23H H 0.698499 0.125495 0.564830 0.103 Uiso 1 1 calc R U . . .
H23I H 0.741042 0.081343 0.619694 0.103 Uiso 1 1 calc R U . . .
C241 C 0.7581(3) 0.2588(4) 0.7051(5) 0.0317(18) Uani 1 1 d . . . . .
H24A H 0.778703 0.294186 0.733192 0.038 Uiso 1 1 calc R U . . .
H24B H 0.775764 0.219559 0.727185 0.038 Uiso 1 1 calc R U . . .
C242 C 0.7575(4) 0.2625(5) 0.6180(6) 0.045(2) Uani 1 1 d . . . . .
H24C H 0.738272 0.300052 0.593367 0.054 Uiso 1 1 calc R U . . .
H24D H 0.740557 0.224871 0.589454 0.054 Uiso 1 1 calc R U . . .
C243 C 0.8119(4) 0.2664(7) 0.6108(9) 0.068(4) Uani 1 1 d . . . . .
H24E H 0.828610 0.304329 0.638750 0.082 Uiso 1 1 calc R U . . .
H24F H 0.831221 0.229127 0.636325 0.082 Uiso 1 1 calc R U . . .
C244 C 0.8115(8) 0.2691(9) 0.5231(12) 0.100(6) Uani 1 1 d . . . . .
H24G H 0.846312 0.271542 0.518843 0.149 Uiso 1 1 calc R U . . .
H24H H 0.795301 0.231204 0.495835 0.149 Uiso 1 1 calc R U . . .
H24I H 0.792696 0.306242 0.498254 0.149 Uiso 1 1 calc R U . . .
N3 N 0.5928(2) 0.0860(3) 0.2441(4) 0.0284(13) Uani 1 1 d . U . . .
C311 C 0.5431(4) 0.0641(8) 0.2510(8) 0.069(3) Uani 1 1 d D U . . .
H31A H 0.544377 0.066176 0.308406 0.082 Uiso 1 1 calc R U . . .
H31B H 0.540674 0.019062 0.236355 0.082 Uiso 1 1 calc R U . . .
C312 C 0.4942(4) 0.0934(6) 0.2069(8) 0.071(3) Uani 1 1 d D U . . .
H31C H 0.488158 0.087387 0.148594 0.086 Uiso 1 1 calc R U . . .
H31D H 0.494258 0.138911 0.218334 0.086 Uiso 1 1 calc R U . . .
C313 C 0.4529(4) 0.0587(5) 0.2380(7) 0.054(3) Uani 1 1 d D U . . .
H31E H 0.451402 0.012961 0.227086 0.065 Uiso 1 1 calc R U . . .
H31F H 0.455789 0.066729 0.295126 0.065 Uiso 1 1 calc R U . . .
C314 C 0.4099(5) 0.0952(6) 0.1818(7) 0.069(3) Uani 1 1 d D U . . .
H31G H 0.377548 0.081525 0.189721 0.104 Uiso 1 1 calc R U . . .
H31H H 0.414473 0.140218 0.193286 0.104 Uiso 1 1 calc R U . . .
H31I H 0.410158 0.087336 0.126367 0.104 Uiso 1 1 calc R U . . .
C321 C 0.5921(5) 0.1045(6) 0.1651(8) 0.075(3) Uani 1 1 d D U . . .
H32A H 0.627662 0.112768 0.165690 0.090 Uiso 1 1 calc R U . . .
H32B H 0.574516 0.145558 0.155776 0.090 Uiso 1 1 calc R U . . .
C322 C 0.5706(5) 0.0666(8) 0.0939(7) 0.078(3) Uani 1 1 d D U . . .
H32C H 0.563345 0.028440 0.121496 0.093 Uiso 1 1 calc R U . . .
H32D H 0.537412 0.087956 0.076709 0.093 Uiso 1 1 calc R U . . .
C323 C 0.5694(6) 0.0371(9) 0.0176(7) 0.100(4) Uani 1 1 d D U . . .
H32E H 0.561793 -0.007685 0.024058 0.120 Uiso 1 1 calc R U . . .
H32F H 0.604753 0.038449 0.013933 0.120 Uiso 1 1 calc R U . . .
C324 C 0.5385(6) 0.0546(9) -0.0615(7) 0.096(5) Uani 1 1 d D U . . .
H32G H 0.545828 0.026397 -0.101508 0.144 Uiso 1 1 calc R U . . .
H32H H 0.502661 0.051283 -0.063028 0.144 Uiso 1 1 calc R U . . .
H32I H 0.546136 0.097971 -0.073274 0.144 Uiso 1 1 calc R U . . .
C331 C 0.5984(5) 0.1391(6) 0.2992(8) 0.079(3) Uani 1 1 d D U . . .
H33A H 0.566602 0.163630 0.283705 0.095 Uiso 1 1 calc R U . . .
H33B H 0.601094 0.121779 0.353050 0.095 Uiso 1 1 calc R U . . .
C332 C 0.6401(6) 0.1831(6) 0.3064(10) 0.098(4) Uani 1 1 d D U . . .
H33C H 0.643192 0.179188 0.251166 0.118 Uiso 1 1 calc R U . . .
H33D H 0.667436 0.155823 0.337850 0.118 Uiso 1 1 calc R U . . .
C333 C 0.6660(7) 0.2432(6) 0.3259(11) 0.100(4) Uani 1 1 d D U . . .
H33E H 0.650408 0.271317 0.280675 0.120 Uiso 1 1 calc R U . . .
H33F H 0.701010 0.235597 0.322831 0.120 Uiso 1 1 calc R U . . .
C334 C 0.6711(8) 0.2819(9) 0.3994(10) 0.102(5) Uani 1 1 d D U . . .
H33G H 0.690544 0.319930 0.396130 0.153 Uiso 1 1 calc R U . . .
H33H H 0.637496 0.293616 0.403827 0.153 Uiso 1 1 calc R U . . .
H33I H 0.688698 0.257473 0.446483 0.153 Uiso 1 1 calc R U . . .
C341 C 0.6311(6) 0.0415(7) 0.2803(8) 0.090(4) Uani 1 1 d D U . . .
H34A H 0.662179 0.056028 0.267155 0.108 Uiso 1 1 calc R U . . .
H34B H 0.621276 0.001792 0.250599 0.108 Uiso 1 1 calc R U . . .
C342 C 0.6469(7) 0.0239(8) 0.3655(9) 0.104(5) Uani 1 1 d D U . . .
H34C H 0.617090 0.008612 0.381694 0.125 Uiso 1 1 calc R U . . .
H34D H 0.659879 0.061655 0.397769 0.125 Uiso 1 1 calc R U . . .
C343 C 0.6878(6) -0.0270(7) 0.3836(8) 0.087(4) Uani 1 1 d D U . . .
H34E H 0.687408 -0.044096 0.436443 0.104 Uiso 1 1 calc R U . . .
H34F H 0.674578 -0.060886 0.344616 0.104 Uiso 1 1 calc R U . . .
C344 C 0.7428(7) -0.0210(7) 0.3863(9) 0.086(4) Uani 1 1 d . U . . .
H34G H 0.759393 -0.061868 0.399544 0.129 Uiso 1 1 calc R U . . .
H34H H 0.745884 -0.007199 0.334076 0.129 Uiso 1 1 calc R U . . .
H34I H 0.758875 0.009801 0.427052 0.129 Uiso 1 1 calc R U . . .
O1A O 0.2649(5) 0.2475(5) 0.6971(8) 0.091(3) Uani 1 1 d . U . . .
O2A O 0.1862(7) 0.2711(8) 0.6456(10) 0.135(5) Uani 1 1 d . U . . .
N1A N 0.2212(7) 0.2336(8) 0.6629(10) 0.096(3) Uani 1 1 d . U . . .
C1A C 0.2063(7) 0.1663(9) 0.6391(13) 0.103(5) Uani 1 1 d . U . . .
H1AA H 0.170041 0.164390 0.612468 0.155 Uiso 1 1 calc R U . . .
H1AB H 0.225369 0.151198 0.602516 0.155 Uiso 1 1 calc R U . . .
H1AC H 0.213829 0.139724 0.686884 0.155 Uiso 1 1 calc R U . . .
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'
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'
P P 0.1023 0.0942 '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'
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
O28 Mo1 O18 102.3(2) . . ?
O28 Mo1 O19 102.4(2) . . ?
O18 Mo1 O19 91.9(2) . . ?
O28 Mo1 O13 100.5(2) . . ?
O18 Mo1 O13 156.3(2) . . ?
O19 Mo1 O13 89.8(2) . . ?
O28 Mo1 O5 95.2(2) . . ?
O18 Mo1 O5 89.0(2) . . ?
O19 Mo1 O5 161.8(2) . . ?
O13 Mo1 O5 82.2(2) . . ?
O28 Mo1 O9 170.9(2) . . ?
O18 Mo1 O9 83.35(18) . . ?
O19 Mo1 O9 84.34(18) . . ?
O13 Mo1 O9 73.28(18) . . ?
O5 Mo1 O9 77.67(17) . . ?
O29 Mo2 O20 101.7(2) . . ?
O29 Mo2 O13 100.6(2) . . ?
O20 Mo2 O13 94.4(2) . . ?
O29 Mo2 O14 101.3(2) . . ?
O20 Mo2 O14 90.4(2) . . ?
O13 Mo2 O14 156.1(2) . . ?
O29 Mo2 O6 96.8(2) . . ?
O20 Mo2 O6 161.5(2) . . ?
O13 Mo2 O6 84.0(2) . . ?
O14 Mo2 O6 84.2(2) . . ?
O29 Mo2 O9 172.3(2) . . ?
O20 Mo2 O9 84.85(19) . . ?
O13 Mo2 O9 74.66(19) . . ?
O14 Mo2 O9 82.52(18) . . ?
O6 Mo2 O9 76.92(18) . . ?
O30 Mo3 O21 103.6(2) . . ?
O30 Mo3 O14 101.5(2) . . ?
O21 Mo3 O14 92.7(2) . . ?
O30 Mo3 O15 98.9(2) . . ?
O21 Mo3 O15 91.8(2) . . ?
O14 Mo3 O15 157.4(2) . . ?
O30 Mo3 O7 94.4(2) . . ?
O21 Mo3 O7 161.59(19) . . ?
O14 Mo3 O7 87.3(2) . . ?
O15 Mo3 O7 81.6(2) . . ?
O30 Mo3 O10 169.1(2) . . ?
O21 Mo3 O10 85.22(18) . . ?
O14 Mo3 O10 84.29(18) . . ?
O15 Mo3 O10 74.02(18) . . ?
O7 Mo3 O10 76.46(17) . . ?
O31 Mo4 O22 102.0(2) . . ?
O31 Mo4 O16 102.9(2) . . ?
O22 Mo4 O16 90.4(2) . . ?
O31 Mo4 O15 99.9(2) . . ?
O22 Mo4 O15 93.9(2) . . ?
O16 Mo4 O15 155.4(2) . . ?
O31 Mo4 O8 94.8(2) . . ?
O22 Mo4 O8 163.2(2) . . ?
O16 Mo4 O8 85.3(2) . . ?
O15 Mo4 O8 83.7(2) . . ?
O31 Mo4 O10 170.1(2) . . ?
O22 Mo4 O10 86.07(18) . . ?
O16 Mo4 O10 82.58(18) . . ?
O15 Mo4 O10 73.55(18) . . ?
O8 Mo4 O10 77.25(18) . . ?
O32 Mo5 O2 104.1(2) . . ?
O32 Mo5 O17 98.7(2) . . ?
O2 Mo5 O17 100.2(2) . . ?
O32 Mo5 O16 100.8(2) . . ?
O2 Mo5 O16 94.8(2) . . ?
O17 Mo5 O16 151.70(19) . . ?
O32 Mo5 O23 91.4(2) . . ?
O2 Mo5 O23 163.5(2) . . ?
O17 Mo5 O23 82.64(18) . . ?
O16 Mo5 O23 76.54(18) . . ?
O32 Mo5 O11 166.7(2) . . ?
O2 Mo5 O11 87.2(2) . . ?
O17 Mo5 O11 72.06(17) . . ?
O16 Mo5 O11 84.95(18) . . ?
O23 Mo5 O11 78.17(16) . . ?
O33 Mo6 O1 103.8(2) . . ?
O33 Mo6 O17 100.0(2) . . ?
O1 Mo6 O17 101.0(2) . . ?
O33 Mo6 O18 99.0(2) . . ?
O1 Mo6 O18 92.7(2) . . ?
O17 Mo6 O18 153.06(19) . . ?
O33 Mo6 O24 92.0(2) . . ?
O1 Mo6 O24 161.7(2) . . ?
O17 Mo6 O24 85.02(19) . . ?
O18 Mo6 O24 75.47(18) . . ?
O33 Mo6 O11 168.5(2) . . ?
O1 Mo6 O11 86.78(19) . . ?
O17 Mo6 O11 73.08(17) . . ?
O18 Mo6 O11 84.78(17) . . ?
O24 Mo6 O11 78.43(16) . . ?
O34 Mo7 O24 105.9(2) . . ?
O34 Mo7 O27 99.7(2) . . ?
O24 Mo7 O27 97.6(2) . . ?
O34 Mo7 O19 100.2(2) . . ?
O24 Mo7 O19 88.9(2) . . ?
O27 Mo7 O19 156.4(2) . . ?
O34 Mo7 O25 98.0(2) . . ?
O24 Mo7 O25 155.3(2) . . ?
O27 Mo7 O25 84.1(2) . . ?
O19 Mo7 O25 80.78(19) . . ?
O34 Mo7 O12 167.4(2) . . ?
O24 Mo7 O12 85.71(18) . . ?
O27 Mo7 O12 73.50(18) . . ?
O19 Mo7 O12 84.50(18) . . ?
O25 Mo7 O12 71.07(17) . . ?
O35 Mo8 O26 101.7(2) . . ?
O35 Mo8 O25 103.2(2) . . ?
O26 Mo8 O25 97.3(2) . . ?
O35 Mo8 O21 98.6(2) . . ?
O26 Mo8 O21 90.4(2) . . ?
O25 Mo8 O21 154.8(2) . . ?
O35 Mo8 O20 100.0(2) . . ?
O26 Mo8 O20 155.1(2) . . ?
O25 Mo8 O20 89.5(2) . . ?
O21 Mo8 O20 74.33(19) . . ?
O35 Mo8 O12 175.8(2) . . ?
O26 Mo8 O12 74.98(18) . . ?
O25 Mo8 O12 74.86(19) . . ?
O21 Mo8 O12 84.16(16) . . ?
O20 Mo8 O12 83.82(17) . . ?
O36 Mo9 O23 105.8(2) . . ?
O36 Mo9 O27 100.0(2) . . ?
O23 Mo9 O27 97.5(2) . . ?
O36 Mo9 O22 100.8(2) . . ?
O23 Mo9 O22 90.1(2) . . ?
O27 Mo9 O22 155.0(2) . . ?
O36 Mo9 O26 98.6(2) . . ?
O23 Mo9 O26 154.9(2) . . ?
O27 Mo9 O26 83.6(2) . . ?
O22 Mo9 O26 79.72(19) . . ?
O36 Mo9 O12 167.0(2) . . ?
O23 Mo9 O12 85.95(19) . . ?
O27 Mo9 O12 72.55(18) . . ?
O22 Mo9 O12 84.36(18) . . ?
O26 Mo9 O12 70.37(17) . . ?
O4 Cu1 O3 172.2(3) . . ?
O4 Cu1 O1W 89.2(2) . . ?
O3 Cu1 O1W 88.8(2) . . ?
O4 Cu1 N31 93.7(3) . . ?
O3 Cu1 N31 90.7(3) . . ?
O1W Cu1 N31 160.6(3) . . ?
O10 P1 O9 111.6(3) . . ?
O10 P1 O11 109.7(3) . . ?
O9 P1 O11 110.5(3) . . ?
O10 P1 O12 108.3(2) . . ?
O9 P1 O12 108.1(3) . . ?
O11 P1 O12 108.6(2) . . ?
O3 P2 O5 110.8(3) . . ?
O3 P2 O6 112.2(3) . . ?
O5 P2 O6 112.6(3) . . ?
O3 P2 C11 107.9(4) . . ?
O5 P2 C11 105.6(4) . . ?
O6 P2 C11 107.5(4) . . ?
O8 P3 O4 111.1(3) . . ?
O8 P3 O7 114.0(3) . . ?
O4 P3 O7 111.6(3) . . ?
O8 P3 C21 105.4(4) . . ?
O4 P3 C21 107.5(3) . . ?
O7 P3 C21 106.9(3) . . ?
P2 O3 Cu1 137.0(4) . . ?
P3 O4 Cu1 131.2(3) . . ?
P2 O5 Mo1 134.7(3) . . ?
P2 O6 Mo2 132.9(3) . . ?
P3 O7 Mo3 134.0(3) . . ?
P3 O8 Mo4 132.9(3) . . ?
P1 O9 Mo2 127.0(2) . . ?
P1 O9 Mo1 126.9(2) . . ?
Mo2 O9 Mo1 90.32(17) . . ?
P1 O10 Mo3 126.4(3) . . ?
P1 O10 Mo4 126.8(3) . . ?
Mo3 O10 Mo4 90.33(15) . . ?
P1 O11 Mo6 130.8(3) . . ?
P1 O11 Mo5 131.0(3) . . ?
Mo6 O11 Mo5 90.30(15) . . ?
P1 O12 Mo7 124.0(2) . . ?
P1 O12 Mo8 125.9(2) . . ?
Mo7 O12 Mo8 91.51(16) . . ?
P1 O12 Mo9 124.0(3) . . ?
Mo7 O12 Mo9 89.80(15) . . ?
Mo8 O12 Mo9 91.27(15) . . ?
Mo2 O13 Mo1 121.7(3) . . ?
Mo3 O14 Mo2 140.0(3) . . ?
Mo4 O15 Mo3 122.0(2) . . ?
Mo4 O16 Mo5 156.5(3) . . ?
Mo6 O17 Mo5 119.8(2) . . ?
Mo1 O18 Mo6 155.8(3) . . ?
Mo1 O19 Mo7 143.4(3) . . ?
Mo2 O20 Mo8 155.2(3) . . ?
Mo3 O21 Mo8 153.0(3) . . ?
Mo4 O22 Mo9 144.1(3) . . ?
Mo9 O23 Mo5 150.2(2) . . ?
Mo7 O24 Mo6 152.2(2) . . ?
Mo8 O25 Mo7 121.7(3) . . ?
Mo8 O26 Mo9 122.6(2) . . ?
Mo7 O27 Mo9 122.7(3) . . ?
C35 N31 C31 116.6(9) . . ?
C35 N31 Cu1 123.4(7) . . ?
C31 N31 Cu1 119.9(6) . . ?
C12 C11 C16 118.8(11) . . ?
C12 C11 P2 124.2(9) . . ?
C16 C11 P2 117.0(9) . . ?
C11 C12 C13 122.3(13) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 117.3(15) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 C13 122.8(13) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 119.2(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 119.0(15) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C22 C21 C26 116.9(9) . . ?
C22 C21 P3 121.0(7) . . ?
C26 C21 P3 122.1(8) . . ?
C21 C22 C23 123.7(13) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C22 117.9(15) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25B 119.0(11) . . ?
C23 C24 H24 120.5 . . ?
C25B C24 H24 120.5 . . ?
C25B C26 C21 122.4(14) . . ?
C25B C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
N31 C31 C32 123.8(10) . . ?
N31 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C33 C32 C31 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 116.4(9) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C33 C34 C35 121.2(10) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
N31 C35 C34 121.8(10) . . ?
N31 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C26 C25B C24 120.0(14) . . ?
C26 C25B H25B 120.0 . . ?
C24 C25B H25B 120.0 . . ?
C121 N1 C141 111.8(8) . . ?
C121 N1 C111 109.0(6) . . ?
C141 N1 C111 109.9(7) . . ?
C121 N1 C131 109.1(7) . . ?
C141 N1 C131 107.3(6) . . ?
C111 N1 C131 109.6(7) . . ?
N1 C111 C112 115.1(7) . . ?
N1 C111 H11A 108.5 . . ?
C112 C111 H11A 108.5 . . ?
N1 C111 H11B 108.5 . . ?
C112 C111 H11B 108.5 . . ?
H11A C111 H11B 107.5 . . ?
C113 C112 C111 112.0(9) . . ?
C113 C112 H11C 109.2 . . ?
C111 C112 H11C 109.2 . . ?
C113 C112 H11D 109.2 . . ?
C111 C112 H11D 109.2 . . ?
H11C C112 H11D 107.9 . . ?
C114 C113 C112 116.3(11) . . ?
C114 C113 H11E 108.2 . . ?
C112 C113 H11E 108.2 . . ?
C114 C113 H11F 108.2 . . ?
C112 C113 H11F 108.2 . . ?
H11E C113 H11F 107.4 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N1 C121 C122 114.6(7) . . ?
N1 C121 H12A 108.6 . . ?
C122 C121 H12A 108.6 . . ?
N1 C121 H12B 108.6 . . ?
C122 C121 H12B 108.6 . . ?
H12A C121 H12B 107.6 . . ?
C123 C122 C121 112.7(8) . . ?
C123 C122 H12C 109.0 . . ?
C121 C122 H12C 109.0 . . ?
C123 C122 H12D 109.0 . . ?
C121 C122 H12D 109.0 . . ?
H12C C122 H12D 107.8 . . ?
C122 C123 C124 110.8(10) . . ?
C122 C123 H12E 109.5 . . ?
C124 C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
C124 C123 H12F 109.5 . . ?
H12E C123 H12F 108.1 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N1 115.7(7) . . ?
C132 C131 H13A 108.3 . . ?
N1 C131 H13A 108.3 . . ?
C132 C131 H13B 108.3 . . ?
N1 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C131 C132 C133 110.5(10) . . ?
C131 C132 H13C 109.6 . . ?
C133 C132 H13C 109.6 . . ?
C131 C132 H13D 109.6 . . ?
C133 C132 H13D 109.6 . . ?
H13C C132 H13D 108.1 . . ?
C134 C133 C132 109.8(12) . . ?
C134 C133 H13E 109.7 . . ?
C132 C133 H13E 109.7 . . ?
C134 C133 H13F 109.7 . . ?
C132 C133 H13F 109.7 . . ?
H13E C133 H13F 108.2 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 C142 113.7(7) . . ?
N1 C141 H14A 108.8 . . ?
C142 C141 H14A 108.8 . . ?
N1 C141 H14B 108.8 . . ?
C142 C141 H14B 108.8 . . ?
H14A C141 H14B 107.7 . . ?
C143 C142 C141 111.6(8) . . ?
C143 C142 H14C 109.3 . . ?
C141 C142 H14C 109.3 . . ?
C143 C142 H14D 109.3 . . ?
C141 C142 H14D 109.3 . . ?
H14C C142 H14D 108.0 . . ?
C144 C143 C142 110.8(8) . . ?
C144 C143 H14E 109.5 . . ?
C142 C143 H14E 109.5 . . ?
C144 C143 H14F 109.5 . . ?
C142 C143 H14F 109.5 . . ?
H14E C143 H14F 108.1 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C241 N2 C211 108.0(6) . . ?
C241 N2 C231 110.5(7) . . ?
C211 N2 C231 110.7(7) . . ?
C241 N2 C221 110.1(7) . . ?
C211 N2 C221 111.3(8) . . ?
C231 N2 C221 106.2(6) . . ?
C212 C211 N2 116.2(8) . . ?
C212 C211 H21A 108.2 . . ?
N2 C211 H21A 108.2 . . ?
C212 C211 H21B 108.2 . . ?
N2 C211 H21B 108.2 . . ?
H21A C211 H21B 107.4 . . ?
C211 C212 C213 112.9(10) . . ?
C211 C212 H21C 109.0 . . ?
C213 C212 H21C 109.0 . . ?
C211 C212 H21D 109.0 . . ?
C213 C212 H21D 109.0 . . ?
H21C C212 H21D 107.8 . . ?
C212 C213 C214 110.9(14) . . ?
C212 C213 H21E 109.5 . . ?
C214 C213 H21E 109.5 . . ?
C212 C213 H21F 109.5 . . ?
C214 C213 H21F 109.5 . . ?
H21E C213 H21F 108.1 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 C222 115.4(7) . . ?
N2 C221 H22A 108.4 . . ?
C222 C221 H22A 108.4 . . ?
N2 C221 H22B 108.4 . . ?
C222 C221 H22B 108.4 . . ?
H22A C221 H22B 107.5 . . ?
C221 C222 C223 108.2(8) . . ?
C221 C222 H22C 110.1 . . ?
C223 C222 H22C 110.0 . . ?
C221 C222 H22D 110.0 . . ?
C223 C222 H22D 110.0 . . ?
H22C C222 H22D 108.4 . . ?
C224 C223 C222 109.5(8) . . ?
C224 C223 H22E 109.8 . . ?
C222 C223 H22E 109.8 . . ?
C224 C223 H22F 109.8 . . ?
C222 C223 H22F 109.8 . . ?
H22E C223 H22F 108.2 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N2 C231 C232 112.9(7) . . ?
N2 C231 H23A 109.0 . . ?
C232 C231 H23A 109.0 . . ?
N2 C231 H23B 109.0 . . ?
C232 C231 H23B 109.0 . . ?
H23A C231 H23B 107.8 . . ?
C233 C232 C231 114.5(9) . . ?
C233 C232 H23C 108.6 . . ?
C231 C232 H23C 108.6 . . ?
C233 C232 H23D 108.6 . . ?
C231 C232 H23D 108.6 . . ?
H23C C232 H23D 107.6 . . ?
C232 C233 C234 111.9(10) . . ?
C232 C233 H23E 109.2 . . ?
C234 C233 H23E 109.2 . . ?
C232 C233 H23F 109.2 . . ?
C234 C233 H23F 109.2 . . ?
H23E C233 H23F 107.9 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C242 C241 N2 118.1(7) . . ?
C242 C241 H24A 107.8 . . ?
N2 C241 H24A 107.8 . . ?
C242 C241 H24B 107.8 . . ?
N2 C241 H24B 107.8 . . ?
H24A C241 H24B 107.1 . . ?
C241 C242 C243 109.6(9) . . ?
C241 C242 H24C 109.8 . . ?
C243 C242 H24C 109.8 . . ?
C241 C242 H24D 109.8 . . ?
C243 C242 H24D 109.8 . . ?
H24C C242 H24D 108.2 . . ?
C244 C243 C242 109.8(12) . . ?
C244 C243 H24E 109.7 . . ?
C242 C243 H24E 109.7 . . ?
C244 C243 H24F 109.7 . . ?
C242 C243 H24F 109.7 . . ?
H24E C243 H24F 108.2 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C321 N3 C341 115.1(9) . . ?
C321 N3 C331 112.9(8) . . ?
C341 N3 C331 106.7(10) . . ?
C321 N3 C311 113.1(9) . . ?
C341 N3 C311 110.0(10) . . ?
C331 N3 C311 97.3(9) . . ?
N3 C311 C312 123.4(11) . . ?
N3 C311 H31A 106.5 . . ?
C312 C311 H31A 106.5 . . ?
N3 C311 H31B 106.5 . . ?
C312 C311 H31B 106.5 . . ?
H31A C311 H31B 106.5 . . ?
C311 C312 C313 105.1(10) . . ?
C311 C312 H31C 110.7 . . ?
C313 C312 H31C 110.7 . . ?
C311 C312 H31D 110.7 . . ?
C313 C312 H31D 110.7 . . ?
H31C C312 H31D 108.8 . . ?
C314 C313 C312 92.7(10) . . ?
C314 C313 H31E 113.2 . . ?
C312 C313 H31E 113.2 . . ?
C314 C313 H31F 113.2 . . ?
C312 C313 H31F 113.2 . . ?
H31E C313 H31F 110.5 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 C322 124.1(12) . . ?
N3 C321 H32A 106.3 . . ?
C322 C321 H32A 106.3 . . ?
N3 C321 H32B 106.3 . . ?
C322 C321 H32B 106.3 . . ?
H32A C321 H32B 106.4 . . ?
C323 C322 C321 155.6(12) . . ?
C323 C322 H32C 97.5 . . ?
C321 C322 H32C 97.5 . . ?
C323 C322 H32D 97.5 . . ?
C321 C322 H32D 97.5 . . ?
H32C C322 H32D 103.6 . . ?
C322 C323 C324 127.8(16) . . ?
C322 C323 H32E 105.4 . . ?
C324 C323 H32E 105.4 . . ?
C322 C323 H32F 105.4 . . ?
C324 C323 H32F 105.4 . . ?
H32E C323 H32F 106.0 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C332 C331 N3 119.6(12) . . ?
C332 C331 H33A 107.4 . . ?
N3 C331 H33A 107.4 . . ?
C332 C331 H33B 107.4 . . ?
N3 C331 H33B 107.4 . . ?
H33A C331 H33B 107.0 . . ?
C331 C332 C333 154.9(19) . . ?
C331 C332 H33C 97.7 . . ?
C333 C332 H33C 97.7 . . ?
C331 C332 H33D 97.7 . . ?
C333 C332 H33D 97.7 . . ?
H33C C332 H33D 103.7 . . ?
C332 C333 C334 127.5(18) . . ?
C332 C333 H33E 105.4 . . ?
C334 C333 H33E 105.4 . . ?
C332 C333 H33F 105.4 . . ?
C334 C333 H33F 105.4 . . ?
H33E C333 H33F 106.0 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
N3 C341 C342 126.4(14) . . ?
N3 C341 H34A 105.7 . . ?
C342 C341 H34A 105.7 . . ?
N3 C341 H34B 105.7 . . ?
C342 C341 H34B 105.7 . . ?
H34A C341 H34B 106.2 . . ?
C341 C342 C343 112.8(13) . . ?
C341 C342 H34C 109.0 . . ?
C343 C342 H34C 109.0 . . ?
C341 C342 H34D 109.0 . . ?
C343 C342 H34D 109.0 . . ?
H34C C342 H34D 107.8 . . ?
C344 C343 C342 128.4(16) . . ?
C344 C343 H34E 105.2 . . ?
C342 C343 H34E 105.2 . . ?
C344 C343 H34F 105.2 . . ?
C342 C343 H34F 105.2 . . ?
H34E C343 H34F 105.9 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
O1A N1A O2A 124(2) . . ?
O1A N1A C1A 121.3(15) . . ?
O2A N1A C1A 114(2) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O28 1.691(5) . ?
Mo1 O18 1.820(5) . ?
Mo1 O19 1.842(5) . ?
Mo1 O13 1.946(5) . ?
Mo1 O5 2.043(5) . ?
Mo1 O9 2.370(5) . ?
Mo2 O29 1.687(5) . ?
Mo2 O20 1.799(5) . ?
Mo2 O13 1.888(5) . ?
Mo2 O14 1.934(5) . ?
Mo2 O6 2.064(5) . ?
Mo2 O9 2.353(4) . ?
Mo3 O30 1.691(5) . ?
Mo3 O21 1.807(5) . ?
Mo3 O14 1.877(5) . ?
Mo3 O15 1.933(5) . ?
Mo3 O7 2.100(5) . ?
Mo3 O10 2.330(4) . ?
Mo4 O31 1.690(5) . ?
Mo4 O22 1.840(5) . ?
Mo4 O16 1.868(5) . ?
Mo4 O15 1.886(5) . ?
Mo4 O8 2.080(5) . ?
Mo4 O10 2.381(5) . ?
Mo5 O32 1.706(5) . ?
Mo5 O2 1.718(5) . ?
Mo5 O17 1.928(5) . ?
Mo5 O16 1.931(5) . ?
Mo5 O23 2.249(5) . ?
Mo5 O11 2.335(5) . ?
Mo6 O33 1.699(5) . ?
Mo6 O1 1.724(5) . ?
Mo6 O17 1.886(5) . ?
Mo6 O18 1.983(5) . ?
Mo6 O24 2.236(5) . ?
Mo6 O11 2.321(4) . ?
Mo7 O34 1.683(5) . ?
Mo7 O24 1.766(5) . ?
Mo7 O27 1.906(5) . ?
Mo7 O19 1.961(5) . ?
Mo7 O25 2.079(5) . ?
Mo7 O12 2.367(4) . ?
Mo8 O35 1.685(5) . ?
Mo8 O26 1.808(5) . ?
Mo8 O25 1.818(5) . ?
Mo8 O21 2.051(5) . ?
Mo8 O20 2.056(5) . ?
Mo8 O12 2.386(4) . ?
Mo9 O36 1.687(5) . ?
Mo9 O23 1.765(5) . ?
Mo9 O27 1.924(5) . ?
Mo9 O22 1.952(5) . ?
Mo9 O26 2.085(5) . ?
Mo9 O12 2.395(5) . ?
Cu1 O4 1.892(6) . ?
Cu1 O3 1.895(6) . ?
Cu1 O1W 1.967(5) . ?
Cu1 N31 1.981(7) . ?
P1 O10 1.523(5) . ?
P1 O9 1.525(5) . ?
P1 O11 1.532(5) . ?
P1 O12 1.570(5) . ?
P2 O3 1.503(6) . ?
P2 O5 1.530(5) . ?
P2 O6 1.540(5) . ?
P2 C11 1.798(8) . ?
P3 O8 1.512(5) . ?
P3 O4 1.523(6) . ?
P3 O7 1.530(5) . ?
P3 C21 1.802(8) . ?
N31 C35 1.288(12) . ?
N31 C31 1.319(13) . ?
C11 C12 1.292(17) . ?
C11 C16 1.418(17) . ?
C12 C13 1.401(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.35(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.31(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.357(15) . ?
C21 C26 1.370(14) . ?
C22 C23 1.391(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25B 1.39(2) . ?
C24 H24 0.9500 . ?
C26 C25B 1.365(17) . ?
C26 H26 0.9500 . ?
C31 C32 1.369(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.342(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.341(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(15) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C25B H25B 0.9500 . ?
N1 C121 1.502(12) . ?
N1 C141 1.511(11) . ?
N1 C111 1.520(12) . ?
N1 C131 1.540(11) . ?
C111 C112 1.538(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.497(16) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.46(2) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.532(14) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.498(15) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.542(17) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.493(13) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.567(19) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.530(17) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.527(13) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.522(14) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.496(13) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C241 1.512(12) . ?
N2 C211 1.517(12) . ?
N2 C231 1.518(11) . ?
N2 C221 1.523(10) . ?
C211 C212 1.487(16) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.49(2) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.51(2) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.527(13) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.538(13) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.525(16) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 C232 1.528(13) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.503(16) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.535(19) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.511(14) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.537(15) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.52(2) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C321 1.424(15) . ?
N3 C341 1.431(14) . ?
N3 C331 1.463(14) . ?
N3 C311 1.478(13) . ?
C311 C312 1.491(11) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.568(11) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C313 C314 1.528(11) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 C322 1.464(11) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.458(11) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 C324 1.459(12) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 C332 1.459(12) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.460(11) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.496(12) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C341 C342 1.477(12) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.531(11) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.51(2) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
O1A N1A 1.22(2) . ?
O2A N1A 1.226(19) . ?
N1A C1A 1.52(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P2 O3 Cu1 114.4(5) . . . . ?
O6 P2 O3 Cu1 -12.3(6) . . . . ?
C11 P2 O3 Cu1 -130.5(6) . . . . ?
O1W Cu1 O3 P2 -115.3(5) . . . . ?
N31 Cu1 O3 P2 84.2(5) . . . . ?
O8 P3 O4 Cu1 -108.0(4) . . . . ?
O7 P3 O4 Cu1 20.3(5) . . . . ?
C21 P3 O4 Cu1 137.2(5) . . . . ?
O1W Cu1 O4 P3 108.6(5) . . . . ?
N31 Cu1 O4 P3 -90.7(5) . . . . ?
O3 P2 O5 Mo1 -106.9(5) . . . . ?
O6 P2 O5 Mo1 19.5(5) . . . . ?
C11 P2 O5 Mo1 136.5(5) . . . . ?
O3 P2 O6 Mo2 110.1(5) . . . . ?
O5 P2 O6 Mo2 -15.6(6) . . . . ?
C11 P2 O6 Mo2 -131.5(5) . . . . ?
O8 P3 O7 Mo3 12.2(6) . . . . ?
O4 P3 O7 Mo3 -114.6(5) . . . . ?
C21 P3 O7 Mo3 128.2(5) . . . . ?
O4 P3 O8 Mo4 116.2(4) . . . . ?
O7 P3 O8 Mo4 -10.8(5) . . . . ?
C21 P3 O8 Mo4 -127.7(4) . . . . ?
O10 P1 O9 Mo2 54.2(4) . . . . ?
O11 P1 O9 Mo2 176.5(3) . . . . ?
O12 P1 O9 Mo2 -64.8(4) . . . . ?
O10 P1 O9 Mo1 179.3(3) . . . . ?
O11 P1 O9 Mo1 -58.4(4) . . . . ?
O12 P1 O9 Mo1 60.3(3) . . . . ?
O9 P1 O10 Mo3 -52.9(4) . . . . ?
O11 P1 O10 Mo3 -175.7(3) . . . . ?
O12 P1 O10 Mo3 66.0(4) . . . . ?
O9 P1 O10 Mo4 -176.9(3) . . . . ?
O11 P1 O10 Mo4 60.3(4) . . . . ?
O12 P1 O10 Mo4 -58.1(4) . . . . ?
O10 P1 O11 Mo6 172.3(3) . . . . ?
O9 P1 O11 Mo6 48.9(4) . . . . ?
O12 P1 O11 Mo6 -69.5(4) . . . . ?
O10 P1 O11 Mo5 -48.4(4) . . . . ?
O9 P1 O11 Mo5 -171.9(3) . . . . ?
O12 P1 O11 Mo5 69.8(4) . . . . ?
O10 P1 O12 Mo7 178.3(3) . . . . ?
O9 P1 O12 Mo7 -60.6(3) . . . . ?
O11 P1 O12 Mo7 59.3(4) . . . . ?
O10 P1 O12 Mo8 -59.9(4) . . . . ?
O9 P1 O12 Mo8 61.2(3) . . . . ?
O11 P1 O12 Mo8 -178.9(3) . . . . ?
O10 P1 O12 Mo9 61.6(3) . . . . ?
O9 P1 O12 Mo9 -177.4(2) . . . . ?
O11 P1 O12 Mo9 -57.5(3) . . . . ?
O29 Mo2 O13 Mo1 -174.5(3) . . . . ?
O20 Mo2 O13 Mo1 82.7(3) . . . . ?
O14 Mo2 O13 Mo1 -18.2(7) . . . . ?
O6 Mo2 O13 Mo1 -78.7(3) . . . . ?
O9 Mo2 O13 Mo1 -0.7(3) . . . . ?
O30 Mo3 O14 Mo2 119.8(4) . . . . ?
O21 Mo3 O14 Mo2 15.3(4) . . . . ?
O15 Mo3 O14 Mo2 -85.8(7) . . . . ?
O7 Mo3 O14 Mo2 -146.3(4) . . . . ?
O10 Mo3 O14 Mo2 -69.6(4) . . . . ?
O31 Mo4 O15 Mo3 -174.8(3) . . . . ?
O22 Mo4 O15 Mo3 82.4(3) . . . . ?
O16 Mo4 O15 Mo3 -17.1(7) . . . . ?
O8 Mo4 O15 Mo3 -80.9(3) . . . . ?
O10 Mo4 O15 Mo3 -2.4(2) . . . . ?
O31 Mo4 O16 Mo5 -145.7(7) . . . . ?
O22 Mo4 O16 Mo5 -43.3(8) . . . . ?
O15 Mo4 O16 Mo5 56.9(10) . . . . ?
O8 Mo4 O16 Mo5 120.5(8) . . . . ?
O10 Mo4 O16 Mo5 42.7(7) . . . . ?
O33 Mo6 O17 Mo5 -169.6(3) . . . . ?
O1 Mo6 O17 Mo5 -63.3(3) . . . . ?
O18 Mo6 O17 Mo5 55.9(6) . . . . ?
O24 Mo6 O17 Mo5 99.3(3) . . . . ?
O11 Mo6 O17 Mo5 19.9(2) . . . . ?
O28 Mo1 O18 Mo6 144.2(7) . . . . ?
O19 Mo1 O18 Mo6 41.1(7) . . . . ?
O13 Mo1 O18 Mo6 -52.9(10) . . . . ?
O5 Mo1 O18 Mo6 -120.7(7) . . . . ?
O9 Mo1 O18 Mo6 -43.0(7) . . . . ?
O28 Mo1 O19 Mo7 -123.9(4) . . . . ?
O18 Mo1 O19 Mo7 -20.9(5) . . . . ?
O13 Mo1 O19 Mo7 135.5(4) . . . . ?
O5 Mo1 O19 Mo7 71.7(8) . . . . ?
O9 Mo1 O19 Mo7 62.2(4) . . . . ?
O29 Mo2 O20 Mo8 146.1(6) . . . . ?
O13 Mo2 O20 Mo8 -112.2(6) . . . . ?
O14 Mo2 O20 Mo8 44.4(6) . . . . ?
O6 Mo2 O20 Mo8 -28.1(12) . . . . ?
O9 Mo2 O20 Mo8 -38.0(6) . . . . ?
O30 Mo3 O21 Mo8 -144.2(6) . . . . ?
O14 Mo3 O21 Mo8 -41.6(6) . . . . ?
O15 Mo3 O21 Mo8 116.2(6) . . . . ?
O7 Mo3 O21 Mo8 48.0(11) . . . . ?
O10 Mo3 O21 Mo8 42.4(6) . . . . ?
O31 Mo4 O22 Mo9 126.8(5) . . . . ?
O16 Mo4 O22 Mo9 23.5(5) . . . . ?
O15 Mo4 O22 Mo9 -132.3(5) . . . . ?
O8 Mo4 O22 Mo9 -51.3(9) . . . . ?
O10 Mo4 O22 Mo9 -59.1(4) . . . . ?
O36 Mo9 O23 Mo5 134.4(5) . . . . ?
O27 Mo9 O23 Mo5 -123.0(5) . . . . ?
O22 Mo9 O23 Mo5 33.1(5) . . . . ?
O26 Mo9 O23 Mo5 -32.2(9) . . . . ?
O12 Mo9 O23 Mo5 -51.2(5) . . . . ?
O34 Mo7 O24 Mo6 -137.4(5) . . . . ?
O27 Mo7 O24 Mo6 120.2(6) . . . . ?
O19 Mo7 O24 Mo6 -37.1(6) . . . . ?
O25 Mo7 O24 Mo6 27.8(9) . . . . ?
O12 Mo7 O24 Mo6 47.5(6) . . . . ?
O35 Mo8 O25 Mo7 167.7(3) . . . . ?
O26 Mo8 O25 Mo7 63.8(3) . . . . ?
O21 Mo8 O25 Mo7 -42.9(7) . . . . ?
O20 Mo8 O25 Mo7 -92.1(3) . . . . ?
O12 Mo8 O25 Mo7 -8.4(3) . . . . ?
O35 Mo8 O26 Mo9 -169.1(3) . . . . ?
O25 Mo8 O26 Mo9 -64.0(3) . . . . ?
O21 Mo8 O26 Mo9 92.0(3) . . . . ?
O20 Mo8 O26 Mo9 40.8(6) . . . . ?
O12 Mo8 O26 Mo9 8.2(2) . . . . ?
O3 P2 C11 C12 -122.3(13) . . . . ?
O5 P2 C11 C12 -3.8(14) . . . . ?
O6 P2 C11 C12 116.5(13) . . . . ?
O3 P2 C11 C16 56.5(11) . . . . ?
O5 P2 C11 C16 175.0(10) . . . . ?
O6 P2 C11 C16 -64.7(11) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
P2 C11 C12 C13 178.0(14) . . . . ?
C11 C12 C13 C14 -6(3) . . . . ?
C12 C13 C14 C15 8(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C11 -4(3) . . . . ?
C12 C11 C16 C15 6(2) . . . . ?
P2 C11 C16 C15 -173.1(13) . . . . ?
O8 P3 C21 C22 -41.4(10) . . . . ?
O4 P3 C21 C22 77.1(10) . . . . ?
O7 P3 C21 C22 -163.0(10) . . . . ?
O8 P3 C21 C26 136.0(9) . . . . ?
O4 P3 C21 C26 -105.4(9) . . . . ?
O7 P3 C21 C26 14.4(10) . . . . ?
C26 C21 C22 C23 2(2) . . . . ?
P3 C21 C22 C23 180.0(12) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25B -1(2) . . . . ?
C22 C21 C26 C25B -5(2) . . . . ?
P3 C21 C26 C25B 177.3(13) . . . . ?
C35 N31 C31 C32 3(2) . . . . ?
Cu1 N31 C31 C32 -179.1(12) . . . . ?
N31 C31 C32 C33 3(2) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C31 N31 C35 C34 -9(2) . . . . ?
Cu1 N31 C35 C34 173.7(13) . . . . ?
C33 C34 C35 N31 8(3) . . . . ?
C21 C26 C25B C24 5(3) . . . . ?
C23 C24 C25B C26 -2(3) . . . . ?
C121 N1 C111 C112 170.9(8) . . . . ?
C141 N1 C111 C112 -66.1(10) . . . . ?
C131 N1 C111 C112 51.6(10) . . . . ?
N1 C111 C112 C113 174.4(9) . . . . ?
C111 C112 C113 C114 176.8(12) . . . . ?
C141 N1 C121 C122 46.7(10) . . . . ?
C111 N1 C121 C122 168.5(7) . . . . ?
C131 N1 C121 C122 -71.8(9) . . . . ?
N1 C121 C122 C123 165.8(9) . . . . ?
C121 C122 C123 C124 -177.7(10) . . . . ?
C121 N1 C131 C132 -59.4(11) . . . . ?
C141 N1 C131 C132 179.3(9) . . . . ?
C111 N1 C131 C132 60.0(11) . . . . ?
N1 C131 C132 C133 107.3(11) . . . . ?
C131 C132 C133 C134 -179.8(11) . . . . ?
C121 N1 C141 C142 59.1(11) . . . . ?
C111 N1 C141 C142 -62.2(12) . . . . ?
C131 N1 C141 C142 178.7(9) . . . . ?
N1 C141 C142 C143 -153.2(9) . . . . ?
C141 C142 C143 C144 -178.5(10) . . . . ?
C241 N2 C211 C212 175.2(9) . . . . ?
C231 N2 C211 C212 -63.7(12) . . . . ?
C221 N2 C211 C212 54.2(12) . . . . ?
N2 C211 C212 C213 163.6(12) . . . . ?
C211 C212 C213 C214 -174.9(15) . . . . ?
C241 N2 C221 C222 -54.6(12) . . . . ?
C211 N2 C221 C222 65.2(12) . . . . ?
C231 N2 C221 C222 -174.2(9) . . . . ?
N2 C221 C222 C223 -170.6(10) . . . . ?
C221 C222 C223 C224 -176.0(11) . . . . ?
C241 N2 C231 C232 68.0(11) . . . . ?
C211 N2 C231 C232 -51.7(12) . . . . ?
C221 N2 C231 C232 -172.7(10) . . . . ?
N2 C231 C232 C233 -156.1(10) . . . . ?
C231 C232 C233 C234 75.8(12) . . . . ?
C211 N2 C241 C242 179.5(8) . . . . ?
C231 N2 C241 C242 58.3(10) . . . . ?
C221 N2 C241 C242 -58.7(10) . . . . ?
N2 C241 C242 C243 175.0(9) . . . . ?
C241 C242 C243 C244 179.1(11) . . . . ?
C321 N3 C311 C312 -38.1(17) . . . . ?
C341 N3 C311 C312 -168.5(13) . . . . ?
C331 N3 C311 C312 80.7(14) . . . . ?
N3 C311 C312 C313 -175.5(11) . . . . ?
C311 C312 C313 C314 -177.7(10) . . . . ?
C341 N3 C321 C322 78.5(16) . . . . ?
C331 N3 C321 C322 -158.5(12) . . . . ?
C311 N3 C321 C322 -49.2(16) . . . . ?
N3 C321 C322 C323 -134(4) . . . . ?
C321 C322 C323 C324 -108(4) . . . . ?
C321 N3 C331 C332 -53.1(15) . . . . ?
C341 N3 C331 C332 74.4(15) . . . . ?
C311 N3 C331 C332 -172.1(13) . . . . ?
N3 C331 C332 C333 158(3) . . . . ?
C331 C332 C333 C334 46(4) . . . . ?
C321 N3 C341 C342 167.1(16) . . . . ?
C331 N3 C341 C342 41(2) . . . . ?
C311 N3 C341 C342 -64(2) . . . . ?
N3 C341 C342 C343 177.9(15) . . . . ?
C341 C342 C343 C344 73(2) . . . . ?
