#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512470.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_4512470
loop_
_publ_author_name
'Rousseau, Guillaume'
'Rodriguez-Albelo, Luisa Marleny'
'Salomon, William'
'Mialane, Pierre'
'Marrot, Jérôme'
'Doungmene, Floriant'
'Mbomekallé, Israël-Martyr'
'de Oliveira, Pedro'
'Dolbecq, Anne'
_publ_section_title
;
 Tuning the Dimensionality of Polyoxometalate-Based Materials by Using a
 Mixture of Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              449
_journal_paper_doi               10.1021/cg501524a
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C138 H258 Mo24 N6 O98 P2 Zn8'
_chemical_formula_weight         6456.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6854(9)
_cell_length_b                   29.7276(11)
_cell_length_c                   34.8286(14)
_cell_measurement_reflns_used    78692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      1.26
_cell_volume                     22315.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            173126
_diffrn_reflns_theta_full        30.33
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'G. M. Sheldrick, SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             12760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2261
_refine_ls_number_reflns         65876
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+149.1218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                39996
_reflns_number_total             65876
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg501524a_si_003.cif
_cod_data_source_block           epsilon2(biphen)3
_cod_depositor_comments
'Adding full bibliography for 4512470--4512473.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4512470
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'
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
Mo1 Mo 0.57750(2) 0.570024(17) 0.044273(14) 0.01927(10) Uani 1 1 d .
Mo2 Mo 0.49155(2) 0.584063(17) -0.046008(15) 0.02024(11) Uani 1 1 d .
Mo3 Mo 0.52211(3) 0.541460(19) -0.106664(15) 0.02437(12) Uani 1 1 d .
Mo4 Mo 0.67481(3) 0.517093(19) 0.052462(15) 0.02270(11) Uani 1 1 d .
Mo5 Mo 0.64664(3) 0.469743(19) -0.105532(16) 0.02614(12) Uani 1 1 d .
Mo6 Mo 0.57367(3) 0.671980(18) -0.002765(16) 0.02454(12) Uani 1 1 d .
Mo7 Mo 0.69653(3) 0.699423(19) -0.039817(17) 0.02851(13) Uani 1 1 d .
Mo8 Mo 0.72557(3) 0.457959(19) -0.023101(16) 0.02520(12) Uani 1 1 d .
Mo9 Mo 0.81316(3) 0.54881(2) 0.010082(17) 0.02895(13) Uani 1 1 d .
Mo10 Mo 0.66003(3) 0.57241(2) -0.148734(16) 0.03093(14) Uani 1 1 d .
Mo11 Mo 0.72831(3) 0.63875(2) -0.118856(17) 0.03206(14) Uani 1 1 d .
Mo12 Mo 0.81834(3) 0.62503(2) -0.026728(18) 0.03064(13) Uani 1 1 d .
Zn1A Zn 0.56556(3) 0.47418(2) -0.023362(19) 0.01947(14) Uani 1 1 d .
Zn2A Zn 0.57192(4) 0.65945(3) -0.10283(2) 0.02921(17) Uani 1 1 d .
Zn3A Zn 0.71366(4) 0.63614(3) 0.04503(2) 0.02813(17) Uani 1 1 d .
Zn4A Zn 0.78881(4) 0.52648(3) -0.09029(2) 0.03274(19) Uani 1 1 d .
P1A P 0.66135(7) 0.57498(5) -0.04301(4) 0.0181(3) Uani 1 1 d .
O1 O 0.5519(2) 0.56235(16) 0.08730(12) 0.0303(10) Uani 1 1 d .
O2 O 0.59272(18) 0.51068(13) 0.02322(11) 0.0193(8) Uani 1 1 d .
O3 O 0.66646(19) 0.58222(14) 0.05616(12) 0.0236(9) Uani 1 1 d .
O4 O 0.50384(19) 0.43048(13) -0.01047(11) 0.0206(9) Uani 1 1 d .
O5 O 0.5723(2) 0.63775(14) 0.04033(12) 0.0255(10) Uani 1 1 d .
O6 O 0.4145(2) 0.58354(15) -0.05593(13) 0.0317(11) Uani 1 1 d .
O7 O 0.51998(19) 0.52263(13) -0.05319(11) 0.0199(9) Uani 1 1 d .
O8 O 0.5230(2) 0.60534(14) -0.09337(12) 0.0256(10) Uani 1 1 d .
O9 O 0.5043(2) 0.64905(14) -0.02966(13) 0.0256(10) Uani 1 1 d .
O10 O 0.4521(2) 0.53161(17) -0.12962(13) 0.0371(12) Uani 1 1 d .
O11 O 0.5642(2) 0.48205(14) -0.11260(12) 0.0267(10) Uani 1 1 d .
O12 O 0.5659(2) 0.56208(15) -0.15335(12) 0.0314(11) Uani 1 1 d .
O13 O 0.6707(2) 0.49639(17) 0.09652(13) 0.0361(12) Uani 1 1 d .
O14 O 0.6957(2) 0.46202(15) 0.02327(12) 0.0283(10) Uani 1 1 d .
O15 O 0.7691(2) 0.53113(15) 0.05775(13) 0.0299(10) Uani 1 1 d .
O16 O 0.6523(3) 0.41733(16) -0.12299(14) 0.0398(13) Uani 1 1 d .
O17 O 0.6692(2) 0.50596(15) -0.14406(13) 0.0324(11) Uani 1 1 d .
O18 O 0.6385(2) 0.45885(14) -0.04912(12) 0.0234(9) Uani 1 1 d .
O19 O 0.7322(2) 0.47950(15) -0.07736(12) 0.0268(10) Uani 1 1 d .
O20 O 0.8860(2) 0.54624(18) 0.03097(16) 0.0439(13) Uani 1 1 d .
O21 O 0.7835(2) 0.60904(15) 0.02071(13) 0.0288(10) Uani 1 1 d .
O22 O 0.8198(2) 0.56213(15) -0.04428(13) 0.0304(10) Uani 1 1 d .
O23 O 0.8002(2) 0.48548(15) -0.00861(14) 0.0311(11) Uani 1 1 d .
O24 O 0.6680(3) 0.57990(18) -0.19531(14) 0.0486(15) Uani 1 1 d .
O25 O 0.7430(2) 0.57416(15) -0.12144(13) 0.0317(11) Uani 1 1 d .
O26 O 0.6389(2) 0.63156(15) -0.12921(12) 0.0305(10) Uani 1 1 d .
O27 O 0.7521(3) 0.66086(18) -0.15861(15) 0.0484(14) Uani 1 1 d .
O28 O 0.7072(2) 0.69461(15) -0.09090(13) 0.0334(11) Uani 1 1 d .
O29 O 0.8128(2) 0.63981(16) -0.08486(14) 0.0334(11) Uani 1 1 d .
O30 O 0.5523(2) 0.72373(14) 0.01064(15) 0.0366(12) Uani 1 1 d .
O31 O 0.6068(2) 0.68533(14) -0.05386(12) 0.0273(10) Uani 1 1 d .
O32 O 0.6667(2) 0.67547(14) 0.00833(13) 0.0279(10) Uani 1 1 d .
O33 O 0.70014(19) 0.54180(14) -0.01568(12) 0.0221(9) Uani 1 1 d .
O34 O 0.63621(19) 0.55157(13) -0.08151(11) 0.0211(9) Uani 1 1 d .
O35 O 0.7040(2) 0.61464(14) -0.05255(12) 0.0236(9) Uani 1 1 d .
O36 O 0.60568(19) 0.59256(13) -0.02245(11) 0.0206(9) Uani 1 1 d .
O37 O 0.8920(2) 0.63986(18) -0.01378(17) 0.0460(14) Uani 1 1 d .
O38 O 0.7451(2) 0.40351(16) -0.02638(16) 0.0417(13) Uani 1 1 d .
O39 O 0.7755(2) 0.68375(15) -0.02141(14) 0.0321(11) Uani 1 1 d .
O40 O 0.6946(2) 0.75543(16) -0.03218(16) 0.0414(13) Uani 1 1 d .
Mo13 Mo 0.07166(2) 0.917199(18) 0.030506(15) 0.02065(11) Uani 1 1 d .
Mo14 Mo -0.01416(3) 0.929028(18) -0.060150(15) 0.02134(11) Uani 1 1 d .
Mo15 Mo 0.22927(3) 1.04081(2) -0.013346(16) 0.02650(12) Uani 1 1 d .
Mo16 Mo 0.14997(3) 1.05207(2) -0.095622(16) 0.02762(12) Uani 1 1 d .
Mo17 Mo 0.01962(3) 0.986028(19) -0.110957(15) 0.02452(12) Uani 1 1 d .
Mo18 Mo 0.17295(3) 0.964124(19) 0.047860(15) 0.02263(11) Uani 1 1 d .
Mo19 Mo 0.30894(3) 0.94157(2) 0.000333(17) 0.02924(13) Uani 1 1 d .
Mo20 Mo 0.06175(3) 0.830741(18) -0.035056(16) 0.02586(12) Uani 1 1 d .
Mo21 Mo 0.18108(3) 0.81127(2) -0.078468(17) 0.02978(13) Uani 1 1 d .
Mo22 Mo 0.30746(3) 0.87758(2) -0.051075(17) 0.03113(13) Uani 1 1 d .
Mo23 Mo 0.21815(3) 0.89054(2) -0.143798(17) 0.03362(14) Uani 1 1 d .
Mo24 Mo 0.15478(3) 0.96407(2) -0.159030(16) 0.03193(14) Uani 1 1 d .
Zn1B Zn 0.06743(3) 1.02877(2) -0.016801(19) 0.02055(14) Uani 1 1 d .
Zn2B Zn 0.06030(4) 0.86935(3) -0.13045(2) 0.03006(18) Uani 1 1 d .
Zn3B Zn 0.20399(4) 0.84881(3) 0.01832(2) 0.02783(17) Uani 1 1 d .
Zn4B Zn 0.28811(4) 0.99119(3) -0.09345(2) 0.03491(19) Uani 1 1 d .
P1B P 0.15571(7) 0.93337(5) -0.05593(4) 0.0185(3) Uani 1 1 d .
O41 O 0.00928(18) 1.07116(13) 0.00228(11) 0.0201(9) Uani 1 1 d .
O42 O 0.09197(19) 0.98026(13) 0.02131(11) 0.0194(8) Uani 1 1 d .
O43 O 0.01820(19) 0.99019(13) -0.05526(11) 0.0211(9) Uani 1 1 d .
O44 O 0.09851(19) 0.91217(14) -0.03938(11) 0.0201(9) Uani 1 1 d .
O45 O 0.1425(2) 1.04847(14) -0.03858(12) 0.0244(9) Uani 1 1 d .
O46 O 0.0160(2) 0.92047(15) -0.11058(12) 0.0263(10) Uani 1 1 d .
O47 O -0.0060(2) 0.86128(14) -0.05700(13) 0.0268(10) Uani 1 1 d .
O48 O 0.1537(2) 0.82198(14) -0.02576(13) 0.0277(10) Uani 1 1 d .
O49 O 0.0928(2) 0.83044(14) -0.08783(12) 0.0278(10) Uani 1 1 d .
O50 O 0.2341(2) 1.03336(15) -0.07044(12) 0.0292(10) Uani 1 1 d .
O51 O 0.0618(2) 0.85231(14) 0.01343(12) 0.0268(10) Uani 1 1 d .
O52 O 0.1987(2) 1.02522(15) 0.03094(12) 0.0270(10) Uani 1 1 d .
O53 O 0.2612(2) 0.81951(16) -0.05739(13) 0.0311(11) Uani 1 1 d .
O54 O 0.3134(2) 0.94336(16) -0.05540(13) 0.0313(11) Uani 1 1 d .
O55 O 0.2749(2) 0.88075(15) -0.00124(12) 0.0284(10) Uani 1 1 d .
O56 O -0.0911(2) 0.93306(16) -0.06955(14) 0.0329(11) Uani 1 1 d .
O57 O 0.1323(2) 0.96676(14) -0.08877(11) 0.0238(9) Uani 1 1 d .
O58 O 0.1701(2) 0.97239(17) 0.09483(12) 0.0343(11) Uani 1 1 d .
O59 O 0.0665(2) 1.04389(15) -0.10491(12) 0.0280(10) Uani 1 1 d .
O60 O 0.1289(2) 0.90185(16) -0.15200(12) 0.0318(11) Uani 1 1 d .
O61 O 0.2664(2) 0.94696(16) 0.05023(12) 0.0304(10) Uani 1 1 d .
O62 O 0.2376(2) 0.95363(16) -0.13300(13) 0.0328(11) Uani 1 1 d .
O63 O -0.0500(2) 1.00304(16) -0.13088(14) 0.0367(12) Uani 1 1 d .
O64 O 0.19688(19) 0.95725(14) -0.02281(11) 0.0234(9) Uani 1 1 d .
O65 O 0.3015(2) 1.00835(16) -0.00479(14) 0.0337(11) Uani 1 1 d .
O66 O 0.1954(2) 0.89639(14) -0.07311(12) 0.0251(9) Uani 1 1 d .
O67 O 0.3010(2) 0.87913(17) -0.11039(13) 0.0350(11) Uani 1 1 d .
O68 O 0.0601(2) 0.97665(16) -0.16206(12) 0.0320(11) Uani 1 1 d .
O69 O 0.0361(2) 0.77801(15) -0.03221(15) 0.0378(12) Uani 1 1 d .
O70 O 0.0472(2) 0.91434(15) 0.07400(12) 0.0319(11) Uani 1 1 d .
O71 O 0.15954(19) 0.89989(14) 0.03889(12) 0.0234(9) Uani 1 1 d .
O72 O 0.1694(2) 1.02699(16) -0.14068(13) 0.0347(11) Uani 1 1 d .
O73 O 0.1603(3) 1.10746(16) -0.10186(15) 0.0419(13) Uani 1 1 d .
O74 O 0.1930(2) 0.82957(16) -0.12741(13) 0.0359(12) Uani 1 1 d .
O75 O 0.1630(3) 0.96957(19) -0.20573(13) 0.0476(14) Uani 1 1 d .
O76 O 0.2400(3) 0.87955(19) -0.18750(14) 0.0481(14) Uani 1 1 d .
O77 O 0.3803(2) 0.85847(19) -0.04219(16) 0.0455(14) Uani 1 1 d .
O78 O 0.3821(2) 0.93670(19) 0.02049(15) 0.0447(13) Uani 1 1 d .
O79 O 0.1743(3) 0.75470(16) -0.08292(15) 0.0440(13) Uani 1 1 d .
O80 O 0.2518(2) 1.09450(17) -0.00512(15) 0.0414(13) Uani 1 1 d .
C1A C 0.4896(4) 0.6358(3) 0.3001(2) 0.0438(19) Uani 1 1 d .
C2A C 0.4547(4) 0.6622(3) 0.2672(2) 0.048(2) Uani 1 1 d .
C3A C 0.4563(7) 0.7075(4) 0.2673(3) 0.102(5) Uani 1 1 d .
H3A H 0.4783 0.7225 0.2879 0.122 Uiso 1 1 calc R
C4A C 0.4254(7) 0.7325(4) 0.2371(3) 0.109(6) Uani 1 1 d .
H4A H 0.4262 0.7637 0.2384 0.131 Uiso 1 1 calc R
C5A C 0.3940(4) 0.7120(3) 0.2056(2) 0.054(2) Uani 1 1 d .
C6A C 0.3921(5) 0.6663(3) 0.2060(2) 0.062(3) Uani 1 1 d .
H6A H 0.3706 0.6512 0.1853 0.074 Uiso 1 1 calc R
C7A C 0.4219(5) 0.6418(3) 0.2367(2) 0.056(3) Uani 1 1 d .
H7A H 0.4193 0.6106 0.2362 0.068 Uiso 1 1 calc R
C8A C 0.3626(5) 0.7404(3) 0.1737(2) 0.057(2) Uani 1 1 d .
C9A C 0.3747(6) 0.7847(4) 0.1726(3) 0.086(4) Uani 1 1 d .
H9A H 0.4033 0.7971 0.1915 0.104 Uiso 1 1 calc R
C10A C 0.3457(6) 0.8127(3) 0.1437(3) 0.083(4) Uani 1 1 d .
H10A H 0.3551 0.8432 0.1437 0.100 Uiso 1 1 calc R
C11A C 0.3040(4) 0.7956(3) 0.1157(2) 0.046(2) Uani 1 1 d .
C12A C 0.2932(6) 0.7507(3) 0.1159(3) 0.093(5) Uani 1 1 d .
H12A H 0.2663 0.7379 0.0963 0.111 Uiso 1 1 calc R
C13A C 0.3223(6) 0.7237(4) 0.1453(3) 0.096(5) Uani 1 1 d .
H13A H 0.3135 0.6930 0.1452 0.115 Uiso 1 1 calc R
C14A C 0.2724(4) 0.8271(3) 0.0853(2) 0.046(2) Uani 1 1 d .
O1A O 0.4967(3) 0.59541(19) 0.29683(15) 0.0526(16) Uani 1 1 d .
O2A O 0.5094(3) 0.66042(18) 0.32916(14) 0.0474(14) Uani 1 1 d .
O3A O 0.2375(3) 0.80832(19) 0.05839(16) 0.0482(14) Uani 1 1 d .
O4A O 0.2816(3) 0.8672(2) 0.08878(17) 0.0611(18) Uani 1 1 d .
C1B C 0.6181(4) 1.0459(3) -0.3652(2) 0.047(2) Uani 1 1 d .
C2B C 0.5824(4) 1.0363(3) -0.3316(2) 0.047(2) Uani 1 1 d .
C3B C 0.5987(5) 1.0017(4) -0.3066(3) 0.069(3) Uani 1 1 d .
H3B H 0.6315 0.9829 -0.3110 0.082 Uiso 1 1 calc R
C4B C 0.5670(5) 0.9944(4) -0.2747(3) 0.081(4) Uani 1 1 d .
H4B H 0.5794 0.9711 -0.2578 0.097 Uiso 1 1 calc R
C5B C 0.5179(4) 1.0207(3) -0.2675(3) 0.060(3) Uani 1 1 d .
C6B C 0.5022(5) 1.0554(3) -0.2927(3) 0.064(3) Uani 1 1 d .
H6B H 0.4687 1.0737 -0.2887 0.076 Uiso 1 1 calc R
C7B C 0.5343(4) 1.0639(3) -0.3237(3) 0.058(3) Uani 1 1 d .
H7B H 0.5235 1.0885 -0.3396 0.070 Uiso 1 1 calc R
C8B C 0.4827(5) 1.0113(3) -0.2341(3) 0.063(3) Uani 1 1 d .
C9B C 0.4790(6) 0.9684(4) -0.2197(4) 0.100(5) Uani 1 1 d .
H9B H 0.4996 0.9451 -0.2309 0.120 Uiso 1 1 calc R
C10B C 0.4453(6) 0.9587(4) -0.1890(4) 0.098(5) Uani 1 1 d .
H10B H 0.4420 0.9292 -0.1805 0.118 Uiso 1 1 calc R
C11B C 0.4171(4) 0.9927(3) -0.1713(3) 0.058(2) Uani 1 1 d .
C12B C 0.4204(5) 1.0351(4) -0.1846(3) 0.073(3) Uani 1 1 d .
H12B H 0.4010 1.0584 -0.1727 0.088 Uiso 1 1 calc R
C13B C 0.4528(5) 1.0439(4) -0.2159(3) 0.081(4) Uani 1 1 d .
H13B H 0.4541 1.0733 -0.2248 0.098 Uiso 1 1 calc R
C14B C 0.3805(4) 0.9805(4) -0.1379(3) 0.060(3) Uani 1 1 d .
O1B O 0.6175(3) 1.0843(2) -0.37831(17) 0.0567(16) Uani 1 1 d .
O2B O 0.3530(3) 1.0130(2) -0.12264(17) 0.0554(16) Uani 1 1 d .
O3B O 0.6475(3) 1.01172(19) -0.37758(16) 0.0471(14) Uani 1 1 d .
O4B O 0.3794(3) 0.9406(2) -0.1285(2) 0.073(2) Uani 1 1 d .
C1C C 0.5122(4) 0.6779(3) -0.1736(2) 0.050(2) Uani 1 1 d .
C2C C 0.4844(4) 0.7073(3) -0.2061(2) 0.050(2) Uani 1 1 d .
C3C C 0.4384(6) 0.6907(3) -0.2310(3) 0.078(4) Uani 1 1 d .
H3C H 0.4248 0.6613 -0.2282 0.094 Uiso 1 1 calc R
C4C C 0.4109(6) 0.7176(4) -0.2609(3) 0.095(5) Uani 1 1 d .
H4C H 0.3783 0.7058 -0.2775 0.114 Uiso 1 1 calc R
C5C C 0.4297(6) 0.7600(4) -0.2665(3) 0.076(3) Uani 1 1 d .
C6C C 0.4766(6) 0.7769(4) -0.2413(3) 0.084(4) Uani 1 1 d .
H6C H 0.4905 0.8062 -0.2445 0.101 Uiso 1 1 calc R
C7C C 0.5040(6) 0.7509(4) -0.2106(3) 0.077(3) Uani 1 1 d .
H7C H 0.5354 0.7630 -0.1932 0.093 Uiso 1 1 calc R
C8C C 0.8979(6) 0.7120(4) 0.2019(3) 0.080(4) Uani 1 1 d .
C9C C 0.8747(8) 0.7326(4) 0.1677(3) 0.127(7) Uani 1 1 d .
H9C H 0.8817 0.7631 0.1641 0.153 Uiso 1 1 calc R
C10C C 0.8409(7) 0.7078(4) 0.1387(3) 0.111(6) Uani 1 1 d .
H10C H 0.8275 0.7214 0.1152 0.134 Uiso 1 1 calc R
C11C C 0.8274(5) 0.6640(3) 0.1443(2) 0.060(3) Uani 1 1 d .
C12C C 0.8514(5) 0.6430(3) 0.1775(3) 0.065(3) Uani 1 1 d .
H12C H 0.8445 0.6124 0.1808 0.078 Uiso 1 1 calc R
C13C C 0.8858(6) 0.6673(4) 0.2060(3) 0.076(3) Uani 1 1 d .
H13C H 0.9012 0.6528 0.2288 0.091 Uiso 1 1 calc R
C14C C 0.7871(4) 0.6390(3) 0.1132(2) 0.048(2) Uani 1 1 d .
O1C O 0.5118(3) 0.6375(2) -0.17881(18) 0.068(2) Uani 1 1 d .
O2C O 0.5323(3) 0.69827(18) -0.14245(15) 0.0474(14) Uani 1 1 d .
O3C O 0.7900(3) 0.5980(2) 0.11173(15) 0.0524(16) Uani 1 1 d .
O4C O 0.7518(3) 0.6640(2) 0.09083(17) 0.0539(16) Uani 1 1 d .
N1 N 0.9180(4) 0.3889(3) -0.0723(3) 0.087(3) Uani 1 1 d .
C1 C 0.9799(5) 0.3910(4) -0.0889(4) 0.083(3) Uani 1 1 d .
H1A H 1.0122 0.3814 -0.0691 0.099 Uiso 1 1 calc R
H1B H 0.9789 0.3697 -0.1101 0.099 Uiso 1 1 calc R
C2 C 0.9968(5) 0.4366(4) -0.1034(3) 0.078(3) Uani 1 1 d .
C3 C 1.0523(7) 0.4297(5) -0.1260(5) 0.132(4) Uani 1 1 d .
H3D H 1.0832 0.4119 -0.1105 0.158 Uiso 1 1 calc R
H3E H 1.0390 0.4127 -0.1493 0.158 Uiso 1 1 calc R
C4 C 1.0800(8) 0.4708(6) -0.1366(5) 0.164(8) Uani 1 1 d .
H4D H 1.0868 0.4900 -0.1144 0.246 Uiso 1 1 calc R
H4E H 1.0530 0.4855 -0.1563 0.246 Uiso 1 1 calc R
H4F H 1.1190 0.4644 -0.1461 0.246 Uiso 1 1 calc R
C5 C 0.9114(6) 0.3407(4) -0.0577(5) 0.108(5) Uani 1 1 d .
H5A H 0.9157 0.3201 -0.0788 0.130 Uiso 1 1 calc R
H5B H 0.9452 0.3347 -0.0377 0.130 Uiso 1 1 calc R
C6 C 0.8518(7) 0.3311(5) -0.0420(5) 0.132(4) Uani 1 1 d .
H6D H 0.8432 0.3555 -0.0248 0.158 Uiso 1 1 calc R
H6E H 0.8189 0.3308 -0.0632 0.158 Uiso 1 1 calc R
C7 C 0.8502(8) 0.2889(5) -0.0210(7) 0.177(10) Uani 1 1 d D
H7D H 0.8821 0.2889 0.0008 0.213 Uiso 1 1 calc R
H7E H 0.8582 0.2640 -0.0378 0.213 Uiso 1 1 calc R
C8 C 0.7885(8) 0.2836(6) -0.0074(5) 0.168(8) Uiso 1 1 d D
H8A H 0.7571 0.2938 -0.0270 0.252 Uiso 1 1 calc R
H8B H 0.7867 0.3010 0.0157 0.252 Uiso 1 1 calc R
H8C H 0.7817 0.2524 -0.0019 0.252 Uiso 1 1 calc R
C9 C 0.9176(6) 0.4214(4) -0.0397(4) 0.087(4) Uani 1 1 d .
H9D H 0.8777 0.4194 -0.0298 0.105 Uiso 1 1 calc R
H9E H 0.9212 0.4515 -0.0500 0.105 Uiso 1 1 calc R
C10 C 0.9675(7) 0.4156(4) -0.0062(4) 0.098(4) Uani 1 1 d .
H10D H 0.9674 0.3846 0.0024 0.117 Uiso 1 1 calc R
H10E H 1.0076 0.4214 -0.0152 0.117 Uiso 1 1 calc R
C11 C 0.9602(8) 0.4456(5) 0.0271(5) 0.128(6) Uani 1 1 d .
H11A H 0.9607 0.4765 0.0183 0.153 Uiso 1 1 calc R
H11B H 0.9198 0.4400 0.0356 0.153 Uiso 1 1 calc R
C12 C 1.0054(11) 0.4406(8) 0.0588(7) 0.201(7) Uiso 1 1 d .
H12D H 1.0123 0.4092 0.0641 0.301 Uiso 1 1 calc R
H12E H 0.9914 0.4549 0.0810 0.301 Uiso 1 1 calc R
H12F H 1.0434 0.4543 0.0531 0.301 Uiso 1 1 calc R
C13 C 0.8627(6) 0.4018(5) -0.1008(5) 0.107(5) Uani 1 1 d .
H13D H 0.8253 0.3987 -0.0882 0.128 Uiso 1 1 calc R
H13E H 0.8666 0.4333 -0.1075 0.128 Uiso 1 1 calc R
C14 C 0.8554(10) 0.3746(8) -0.1375(7) 0.183(6) Uani 1 1 d .
H14A H 0.8540 0.3428 -0.1315 0.220 Uiso 1 1 calc R
H14B H 0.8900 0.3800 -0.1523 0.220 Uiso 1 1 calc R
C15 C 0.7929(9) 0.3898(8) -0.1611(7) 0.172(9) Uani 1 1 d .
H15A H 0.7579 0.3813 -0.1476 0.207 Uiso 1 1 calc R
H15B H 0.7924 0.4222 -0.1646 0.207 Uiso 1 1 calc R
C16 C 0.7898(9) 0.3678(7) -0.1974(7) 0.183(6) Uani 1 1 d .
H16A H 0.8287 0.3712 -0.2079 0.275 Uiso 1 1 calc R
H16B H 0.7573 0.3808 -0.2147 0.275 Uiso 1 1 calc R
H16C H 0.7815 0.3364 -0.1941 0.275 Uiso 1 1 calc R
N2 N -0.1569(5) 0.7949(3) -0.1045(3) 0.087(3) Uani 1 1 d .
C17 C -0.1701(6) 0.7811(5) -0.0648(3) 0.104(5) Uani 1 1 d .
H17A H -0.2129 0.7884 -0.0619 0.125 Uiso 1 1 calc R
H17B H -0.1656 0.7487 -0.0626 0.125 Uiso 1 1 calc R
C18 C -0.1295(6) 0.8025(5) -0.0322(4) 0.109(5) Uani 1 1 d .
H18A H -0.0866 0.7945 -0.0344 0.131 Uiso 1 1 calc R
H18B H -0.1329 0.8349 -0.0346 0.131 Uiso 1 1 calc R
C19 C -0.1447(11) 0.7894(8) 0.0056(5) 0.199(8) Uani 1 1 d .
H19A H -0.1417 0.7569 0.0078 0.239 Uiso 1 1 calc R
H19B H -0.1874 0.7976 0.0078 0.239 Uiso 1 1 calc R
C20 C -0.1052(13) 0.8096(9) 0.0379(8) 0.258(9) Uiso 1 1 d .
H20A H -0.0679 0.8209 0.0288 0.388 Uiso 1 1 calc R
H20B H -0.0946 0.7873 0.0574 0.388 Uiso 1 1 calc R
H20C H -0.1270 0.8338 0.0486 0.388 Uiso 1 1 calc R
C21 C -0.1634(7) 0.8457(4) -0.1096(4) 0.098(5) Uani 1 1 d .
H21A H -0.1555 0.8530 -0.1357 0.117 Uiso 1 1 calc R
H21B H -0.1312 0.8600 -0.0922 0.117 Uiso 1 1 calc R
C22 C -0.2257(7) 0.8667(6) -0.1026(5) 0.131(6) Uani 1 1 d .
H22A H -0.2590 0.8479 -0.1145 0.157 Uiso 1 1 calc R
H22B H -0.2288 0.8674 -0.0750 0.157 Uiso 1 1 calc R
C23 C -0.2340(8) 0.9123(6) -0.1179(5) 0.135(7) Uani 1 1 d .
H23A H -0.2007 0.9309 -0.1056 0.162 Uiso 1 1 calc R
H23B H -0.2294 0.9114 -0.1453 0.162 Uiso 1 1 calc R
C24 C -0.2920(11) 0.9341(7) -0.1132(8) 0.250(11) Uani 1 1 d .
H24A H -0.3210 0.9285 -0.1356 0.375 Uiso 1 1 calc R
H24B H -0.2854 0.9658 -0.1102 0.375 Uiso 1 1 calc R
H24C H -0.3082 0.9222 -0.0907 0.375 Uiso 1 1 calc R
C25 C -0.2048(7) 0.7705(4) -0.1326(4) 0.112(5) Uani 1 1 d .
H25A H -0.2459 0.7778 -0.1258 0.134 Uiso 1 1 calc R
H25B H -0.1990 0.7383 -0.1290 0.134 Uiso 1 1 calc R
C26 C -0.2028(9) 0.7813(6) -0.1759(5) 0.167(9) Uani 1 1 d D
H26A H -0.1684 0.7661 -0.1858 0.200 Uiso 1 1 calc R
H26B H -0.1988 0.8134 -0.1799 0.200 Uiso 1 1 calc R
C27 C -0.2657(10) 0.7638(8) -0.1959(5) 0.199(8) Uani 1 1 d D
H27A H -0.2687 0.7317 -0.1915 0.239 Uiso 1 1 calc R
H27B H -0.2994 0.7784 -0.1846 0.239 Uiso 1 1 calc R
C28 C -0.2718(13) 0.7725(9) -0.2370(6) 0.258(9) Uiso 1 1 d D
H28A H -0.2340 0.7643 -0.2473 0.388 Uiso 1 1 calc R
H28B H -0.2800 0.8039 -0.2416 0.388 Uiso 1 1 calc R
H28C H -0.3055 0.7550 -0.2495 0.388 Uiso 1 1 calc R
C29 C -0.0931(6) 0.7826(4) -0.1112(4) 0.090(4) Uani 1 1 d .
H29A H -0.0646 0.8006 -0.0942 0.108 Uiso 1 1 calc R
H29B H -0.0873 0.7907 -0.1375 0.108 Uiso 1 1 calc R
C30 C -0.0751(8) 0.7335(5) -0.1052(5) 0.129(6) Uani 1 1 d .
H30A H -0.0737 0.7259 -0.0781 0.154 Uiso 1 1 calc R
H30B H -0.1059 0.7145 -0.1196 0.154 Uiso 1 1 calc R
C31 C -0.0123(11) 0.7252(6) -0.1189(6) 0.165(9) Uani 1 1 d .
H31A H -0.0155 0.7325 -0.1461 0.197 Uiso 1 1 calc R
H31B H 0.0166 0.7465 -0.1056 0.197 Uiso 1 1 calc R
C32 C 0.0126(11) 0.6850(7) -0.1145(8) 0.250(11) Uani 1 1 d .
H32A H 0.0258 0.6799 -0.0876 0.375 Uiso 1 1 calc R
H32B H 0.0478 0.6832 -0.1289 0.375 Uiso 1 1 calc R
H32C H -0.0175 0.6628 -0.1237 0.375 Uiso 1 1 calc R
N3 N 0.5623(4) 0.8678(3) 0.0099(3) 0.069(2) Uani 1 1 d .
C33 C 0.5483(6) 0.8341(4) -0.0208(4) 0.089(4) Uani 1 1 d .
H33A H 0.5514 0.8045 -0.0091 0.106 Uiso 1 1 calc R
H33B H 0.5056 0.8382 -0.0318 0.106 Uiso 1 1 calc R
C34 C 0.5876(6) 0.8347(4) -0.0523(5) 0.106(5) Uani 1 1 d .
H34A H 0.6301 0.8276 -0.0425 0.127 Uiso 1 1 calc R
H34B H 0.5869 0.8644 -0.0639 0.127 Uiso 1 1 calc R
C35 C 0.5627(10) 0.8001(7) -0.0822(6) 0.156(5) Uani 1 1 d .
H35A H 0.5636 0.7705 -0.0704 0.187 Uiso 1 1 calc R
H35B H 0.5200 0.8072 -0.0916 0.187 Uiso 1 1 calc R
C36 C 0.6003(9) 0.8003(5) -0.1139(5) 0.160(8) Uani 1 1 d .
H36A H 0.5937 0.8278 -0.1281 0.241 Uiso 1 1 calc R
H36B H 0.5890 0.7753 -0.1306 0.241 Uiso 1 1 calc R
H36C H 0.6433 0.7979 -0.1040 0.241 Uiso 1 1 calc R
C37 C 0.5645(6) 0.9154(3) -0.0069(4) 0.086(4) Uani 1 1 d .
H37A H 0.5721 0.9366 0.0143 0.103 Uiso 1 1 calc R
H37B H 0.5994 0.9171 -0.0220 0.103 Uiso 1 1 calc R
C38 C 0.5084(6) 0.9295(4) -0.0314(4) 0.098(4) Uani 1 1 d .
H38A H 0.4744 0.9316 -0.0156 0.118 Uiso 1 1 calc R
H38B H 0.4977 0.9065 -0.0508 0.118 Uiso 1 1 calc R
C39 C 0.5153(8) 0.9748(4) -0.0518(5) 0.121(6) Uani 1 1 d .
H39A H 0.4743 0.9845 -0.0627 0.146 Uiso 1 1 calc R
H39B H 0.5302 0.9968 -0.0323 0.146 Uiso 1 1 calc R
C40 C 0.5564(12) 0.9762(8) -0.0826(7) 0.226(8) Uiso 1 1 d .
H40A H 0.5581 1.0063 -0.0924 0.339 Uiso 1 1 calc R
H40B H 0.5406 0.9564 -0.1032 0.339 Uiso 1 1 calc R
H40C H 0.5973 0.9667 -0.0725 0.339 Uiso 1 1 calc R
C41 C 0.5111(6) 0.8630(5) 0.0360(4) 0.091(4) Uani 1 1 d .
H41A H 0.4717 0.8696 0.0211 0.110 Uiso 1 1 calc R
H41B H 0.5099 0.8319 0.0444 0.110 Uiso 1 1 calc R
C42 C 0.5179(8) 0.8924(7) 0.0707(5) 0.154(8) Uani 1 1 d D
H42A H 0.5117 0.9238 0.0637 0.185 Uiso 1 1 calc R
H42B H 0.5584 0.8889 0.0853 0.185 Uiso 1 1 calc R
C43 C 0.4663(9) 0.8753(6) 0.0936(5) 0.156(5) Uani 1 1 d D
H43A H 0.4269 0.8885 0.0835 0.187 Uiso 1 1 calc R
H43B H 0.4629 0.8429 0.0913 0.187 Uiso 1 1 calc R
C44 C 0.4809(14) 0.8876(10) 0.1337(7) 0.294(11) Uiso 1 1 d D
H44A H 0.5141 0.8690 0.1453 0.441 Uiso 1 1 calc R
H44B H 0.4449 0.8834 0.1471 0.441 Uiso 1 1 calc R
H44C H 0.4933 0.9186 0.1354 0.441 Uiso 1 1 calc R
C45 C 0.6256(5) 0.8615(5) 0.0318(4) 0.098(4) Uani 1 1 d .
H45A H 0.6561 0.8646 0.0135 0.118 Uiso 1 1 calc R
H45B H 0.6326 0.8859 0.0502 0.118 Uiso 1 1 calc R
C46 C 0.6382(6) 0.8194(6) 0.0525(5) 0.133(6) Uani 1 1 d D
H46A H 0.6443 0.7949 0.0350 0.160 Uiso 1 1 calc R
H46B H 0.6047 0.8117 0.0677 0.160 Uiso 1 1 calc R
C47 C 0.6989(12) 0.8304(10) 0.0789(9) 0.294(11) Uiso 1 1 d D
H47A H 0.7305 0.8432 0.0645 0.352 Uiso 1 1 calc R
H47B H 0.6916 0.8503 0.1000 0.352 Uiso 1 1 calc R
C48 C 0.7142(16) 0.7854(10) 0.0921(10) 0.337(19) Uiso 1 1 d D
H48A H 0.6824 0.7651 0.0816 0.505 Uiso 1 1 calc R
H48B H 0.7174 0.7845 0.1198 0.505 Uiso 1 1 calc R
H48C H 0.7532 0.7767 0.0836 0.505 Uiso 1 1 calc R
N4 N 0.3253(4) 0.6830(3) -0.1068(2) 0.064(2) Uani 1 1 d .
C49 C 0.2614(5) 0.6664(4) -0.0993(3) 0.072(3) Uani 1 1 d .
H49A H 0.2430 0.6887 -0.0836 0.086 Uiso 1 1 calc R
H49B H 0.2355 0.6647 -0.1238 0.086 Uiso 1 1 calc R
C50 C 0.2598(6) 0.6217(4) -0.0795(4) 0.100(4) Uani 1 1 d .
H50A H 0.2789 0.6244 -0.0531 0.120 Uiso 1 1 calc R
H50B H 0.2836 0.6001 -0.0926 0.120 Uiso 1 1 calc R
C51 C 0.1937(7) 0.6046(5) -0.0794(5) 0.115(5) Uani 1 1 d .
H51A H 0.1936 0.5793 -0.0618 0.138 Uiso 1 1 calc R
H51B H 0.1684 0.6282 -0.0700 0.138 Uiso 1 1 calc R
C52 C 0.1660(11) 0.5905(8) -0.1178(7) 0.214(12) Uani 1 1 d .
H52A H 0.1909 0.5672 -0.1273 0.320 Uiso 1 1 calc R
H52B H 0.1642 0.6157 -0.1350 0.320 Uiso 1 1 calc R
H52C H 0.1249 0.5793 -0.1161 0.320 Uiso 1 1 calc R
C53 C 0.3564(5) 0.6494(3) -0.1308(3) 0.068(3) Uani 1 1 d .
H53A H 0.3973 0.6607 -0.1343 0.081 Uiso 1 1 calc R
H53B H 0.3620 0.6216 -0.1162 0.081 Uiso 1 1 calc R
C54 C 0.3233(5) 0.6386(4) -0.1699(3) 0.083(4) Uani 1 1 d .
H54A H 0.3264 0.6642 -0.1869 0.100 Uiso 1 1 calc R
H54B H 0.2797 0.6337 -0.1675 0.100 Uiso 1 1 calc R
C55 C 0.3495(6) 0.5974(4) -0.1880(3) 0.082(3) Uani 1 1 d .
H55A H 0.3934 0.6018 -0.1897 0.099 Uiso 1 1 calc R
H55B H 0.3450 0.5715 -0.1716 0.099 Uiso 1 1 calc R
C56 C 0.3172(7) 0.5878(5) -0.2280(5) 0.133(6) Uani 1 1 d .
H56A H 0.2731 0.5865 -0.2270 0.200 Uiso 1 1 calc R
H56B H 0.3314 0.5596 -0.2371 0.200 Uiso 1 1 calc R
H56C H 0.3265 0.6114 -0.2454 0.200 Uiso 1 1 calc R
C57 C 0.3668(5) 0.6885(3) -0.0690(3) 0.072(3) Uani 1 1 d .
H57A H 0.4078 0.6970 -0.0749 0.087 Uiso 1 1 calc R
H57B H 0.3705 0.6594 -0.0563 0.087 Uiso 1 1 calc R
C58 C 0.3460(7) 0.7225(4) -0.0404(3) 0.102(5) Uani 1 1 d .
H58A H 0.3448 0.7523 -0.0518 0.122 Uiso 1 1 calc R
H58B H 0.3044 0.7151 -0.0346 0.122 Uiso 1 1 calc R
C59 C 0.3895(8) 0.7226(5) -0.0037(5) 0.125(5) Uiso 1 1 d .
H59A H 0.3841 0.6947 0.0100 0.150 Uiso 1 1 calc R
H59B H 0.4318 0.7231 -0.0103 0.150 Uiso 1 1 calc R
C60 C 0.3812(10) 0.7607(7) 0.0227(6) 0.202(10) Uiso 1 1 d .
H60A H 0.3993 0.7873 0.0131 0.303 Uiso 1 1 calc R
H60B H 0.4012 0.7538 0.0480 0.303 Uiso 1 1 calc R
H60C H 0.3377 0.7655 0.0240 0.303 Uiso 1 1 calc R
C61 C 0.3154(5) 0.7275(3) -0.1275(3) 0.070(3) Uani 1 1 d .
H61A H 0.2921 0.7220 -0.1524 0.084 Uiso 1 1 calc R
H61B H 0.2898 0.7462 -0.1128 0.084 Uiso 1 1 calc R
C62 C 0.3723(6) 0.7535(4) -0.1339(4) 0.096(4) Uani 1 1 d .
H62A H 0.4017 0.7341 -0.1449 0.115 Uiso 1 1 calc R
H62B H 0.3919 0.7651 -0.1095 0.115 Uiso 1 1 calc R
C63 C 0.3533(8) 0.7931(4) -0.1619(5) 0.124(6) Uani 1 1 d .
H63A H 0.3440 0.7814 -0.1879 0.149 Uiso 1 1 calc R
H63B H 0.3159 0.8070 -0.1545 0.149 Uiso 1 1 calc R
C64 C 0.4015(9) 0.8271(5) -0.1618(6) 0.177(9) Uani 1 1 d .
H64A H 0.4073 0.8414 -0.1370 0.265 Uiso 1 1 calc R
H64B H 0.3894 0.8491 -0.1814 0.265 Uiso 1 1 calc R
H64C H 0.4395 0.8131 -0.1671 0.265 Uiso 1 1 calc R
N5 N 0.6485(6) 0.6064(4) -0.3091(2) 0.097(4) Uani 1 1 d .
C65 C 0.6601(8) 0.5597(6) -0.3167(4) 0.132(6) Uani 1 1 d .
H65A H 0.6986 0.5573 -0.3283 0.158 Uiso 1 1 calc R
H65B H 0.6270 0.5485 -0.3353 0.158 Uiso 1 1 calc R
C66 C 0.6643(12) 0.5302(8) -0.2811(7) 0.213(7) Uiso 1 1 d .
H66A H 0.6962 0.5408 -0.2615 0.255 Uiso 1 1 calc R
H66B H 0.6249 0.5288 -0.2704 0.255 Uiso 1 1 calc R
C67 C 0.6808(13) 0.4865(9) -0.2968(8) 0.234(12) Uiso 1 1 d .
H67A H 0.6489 0.4771 -0.3169 0.280 Uiso 1 1 calc R
H67B H 0.7197 0.4889 -0.3080 0.280 Uiso 1 1 calc R
C68 C 0.6864(11) 0.4550(8) -0.2665(7) 0.213(7) Uiso 1 1 d .
H68A H 0.6531 0.4591 -0.2508 0.319 Uiso 1 1 calc R
H68B H 0.7254 0.4591 -0.2510 0.319 Uiso 1 1 calc R
H68C H 0.6844 0.4251 -0.2771 0.319 Uiso 1 1 calc R
C69 C 0.5844(9) 0.6114(6) -0.2919(5) 0.129(6) Uani 1 1 d .
H69A H 0.5881 0.5976 -0.2665 0.155 Uiso 1 1 calc R
H69B H 0.5760 0.6431 -0.2886 0.155 Uiso 1 1 calc R
C70 C 0.5294(8) 0.5903(8) -0.3166(6) 0.176(10) Uani 1 1 d D
H70A H 0.5346 0.5579 -0.3162 0.211 Uiso 1 1 calc R
H70B H 0.5302 0.6002 -0.3431 0.211 Uiso 1 1 calc R
C71 C 0.4624(12) 0.6020(7) -0.3034(7) 0.248(15) Uani 1 1 d D
H71A H 0.4337 0.5771 -0.3076 0.297 Uiso 1 1 calc R
H71B H 0.4651 0.6115 -0.2766 0.297 Uiso 1 1 calc R
C72 C 0.4472(15) 0.6372(11) -0.3287(9) 0.296(17) Uiso 1 1 d .
H72A H 0.4813 0.6579 -0.3276 0.443 Uiso 1 1 calc R
H72B H 0.4112 0.6523 -0.3215 0.443 Uiso 1 1 calc R
H72C H 0.4387 0.6256 -0.3545 0.443 Uiso 1 1 calc R
C73 C 0.6456(9) 0.6313(8) -0.3475(4) 0.152(8) Uani 1 1 d .
H73A H 0.6129 0.6183 -0.3654 0.182 Uiso 1 1 calc R
H73B H 0.6845 0.6269 -0.3584 0.182 Uiso 1 1 calc R
C74 C 0.6334(15) 0.6828(9) -0.3438(6) 0.247(15) Uani 1 1 d .
H74A H 0.6003 0.6885 -0.3278 0.297 Uiso 1 1 calc R
H74B H 0.6705 0.6984 -0.3329 0.297 Uiso 1 1 calc R
C75 C 0.6151(13) 0.6968(10) -0.3845(9) 0.268(14) Uiso 1 1 d D
H75A H 0.6504 0.7122 -0.3933 0.322 Uiso 1 1 calc R
H75B H 0.6088 0.6696 -0.3998 0.322 Uiso 1 1 calc R
C76 C 0.5614(11) 0.7251(8) -0.3943(7) 0.226(8) Uiso 1 1 d D
H76A H 0.5609 0.7353 -0.4204 0.339 Uiso 1 1 calc R
H76B H 0.5634 0.7505 -0.3772 0.339 Uiso 1 1 calc R
H76C H 0.5244 0.7082 -0.3916 0.339 Uiso 1 1 calc R
C77 C 0.6920(9) 0.6296(5) -0.2795(3) 0.136(7) Uani 1 1 d .
H77A H 0.6860 0.6191 -0.2538 0.164 Uiso 1 1 calc R
H77B H 0.6855 0.6619 -0.2806 0.164 Uiso 1 1 calc R
C78 C 0.7626(14) 0.6167(11) -0.2901(9) 0.283(11) Uiso 1 1 d D
H78A H 0.7705 0.5846 -0.2894 0.339 Uiso 1 1 calc R
H78B H 0.7716 0.6292 -0.3145 0.339 Uiso 1 1 calc R
C79 C 0.7972(15) 0.6424(11) -0.2539(9) 0.290(16) Uiso 1 1 d D
H79A H 0.8012 0.6741 -0.2599 0.349 Uiso 1 1 calc R
H79B H 0.7737 0.6397 -0.2319 0.349 Uiso 1 1 calc R
C80 C 0.8530(15) 0.6240(10) -0.2459(9) 0.283(11) Uiso 1 1 d .
H80A H 0.8513 0.6015 -0.2263 0.424 Uiso 1 1 calc R
H80B H 0.8823 0.6468 -0.2367 0.424 Uiso 1 1 calc R
H80C H 0.8656 0.6104 -0.2688 0.424 Uiso 1 1 calc R
N6 N 0.6219(4) 0.6125(3) 0.1935(2) 0.068(2) Uani 1 1 d .
C81 C 0.6711(6) 0.5843(5) 0.1785(3) 0.096(4) Uani 1 1 d .
H81A H 0.6511 0.5614 0.1615 0.115 Uiso 1 1 calc R
H81B H 0.6953 0.6031 0.1631 0.115 Uiso 1 1 calc R
C82 C 0.7137(9) 0.5619(6) 0.2088(6) 0.152(5) Uiso 1 1 d .
H82A H 0.6897 0.5467 0.2268 0.183 Uiso 1 1 calc R
H82B H 0.7393 0.5844 0.2231 0.183 Uiso 1 1 calc R
C83 C 0.7546(10) 0.5283(7) 0.1912(6) 0.180(6) Uiso 1 1 d .
H83A H 0.7294 0.5037 0.1799 0.216 Uiso 1 1 calc R
H83B H 0.7744 0.5427 0.1708 0.216 Uiso 1 1 calc R
C84 C 0.8030(9) 0.5101(7) 0.2208(6) 0.177(8) Uiso 1 1 d .
H84A H 0.8311 0.5338 0.2298 0.265 Uiso 1 1 calc R
H84B H 0.8256 0.4866 0.2096 0.265 Uiso 1 1 calc R
H84C H 0.7837 0.4982 0.2421 0.265 Uiso 1 1 calc R
C85 C 0.5769(6) 0.5847(5) 0.2134(3) 0.100(5) Uani 1 1 d .
H85A H 0.6004 0.5690 0.2347 0.121 Uiso 1 1 calc R
H85B H 0.5491 0.6052 0.2246 0.121 Uiso 1 1 calc R
C86 C 0.5392(9) 0.5517(7) 0.1909(6) 0.168(8) Uiso 1 1 d D
H86A H 0.5666 0.5303 0.1805 0.202 Uiso 1 1 calc R
H86B H 0.5162 0.5670 0.1693 0.202 Uiso 1 1 calc R
C87 C 0.4914(7) 0.5246(5) 0.2133(5) 0.124(5) Uiso 1 1 d D
H87A H 0.4757 0.5427 0.2333 0.149 Uiso 1 1 calc R
H87B H 0.4569 0.5132 0.1959 0.149 Uiso 1 1 calc R
C88 C 0.5304(10) 0.4893(7) 0.2292(7) 0.224(8) Uiso 1 1 d D
H88A H 0.5139 0.4772 0.2515 0.336 Uiso 1 1 calc R
H88B H 0.5713 0.5008 0.2366 0.336 Uiso 1 1 calc R
H88C H 0.5323 0.4660 0.2103 0.336 Uiso 1 1 calc R
C89 C 0.6461(7) 0.6470(5) 0.2240(4) 0.113(5) Uani 1 1 d .
H89A H 0.6685 0.6314 0.2456 0.135 Uiso 1 1 calc R
H89B H 0.6110 0.6621 0.2333 0.135 Uiso 1 1 calc R
C90 C 0.6900(9) 0.6832(6) 0.2084(5) 0.152(5) Uiso 1 1 d D
H90A H 0.6675 0.6984 0.1864 0.183 Uiso 1 1 calc R
H90B H 0.7251 0.6679 0.1992 0.183 Uiso 1 1 calc R
C91 C 0.7162(10) 0.7212(7) 0.2401(6) 0.180(6) Uiso 1 1 d D
H91A H 0.7557 0.7122 0.2538 0.216 Uiso 1 1 calc R
H91B H 0.7210 0.7502 0.2280 0.216 Uiso 1 1 calc R
C92 C 0.6655(11) 0.7224(8) 0.2667(7) 0.224(8) Uiso 1 1 d D
H92A H 0.6408 0.7490 0.2615 0.336 Uiso 1 1 calc R
H92B H 0.6839 0.7229 0.2931 0.336 Uiso 1 1 calc R
H92C H 0.6398 0.6963 0.2624 0.336 Uiso 1 1 calc R
C93 C 0.5916(7) 0.6382(5) 0.1569(4) 0.112(5) Uani 1 1 d .
H93A H 0.6242 0.6555 0.1468 0.134 Uiso 1 1 calc R
H93B H 0.5782 0.6157 0.1376 0.134 Uiso 1 1 calc R
C94 C 0.5402(11) 0.6683(8) 0.1592(7) 0.208(10) Uiso 1 1 d D
H94A H 0.5565 0.6952 0.1723 0.250 Uiso 1 1 calc R
H94B H 0.5129 0.6542 0.1760 0.250 Uiso 1 1 calc R
C95 C 0.4975(13) 0.6842(10) 0.1207(8) 0.272(14) Uiso 1 1 d D
H95A H 0.4898 0.6610 0.1012 0.326 Uiso 1 1 calc R
H95B H 0.4594 0.6992 0.1256 0.326 Uiso 1 1 calc R
C96 C 0.5473(11) 0.7141(8) 0.1146(6) 0.201(7) Uiso 1 1 d .
H96A H 0.5501 0.7374 0.1338 0.301 Uiso 1 1 calc R
H96B H 0.5396 0.7274 0.0894 0.301 Uiso 1 1 calc R
H96C H 0.5856 0.6977 0.1165 0.301 Uiso 1 1 calc R
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'
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'
Zn Zn 0.2839 1.4301 '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'
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
O1 Mo1 O2 107.5(2) . .
O1 Mo1 O3 104.6(2) . .
O2 Mo1 O3 92.48(17) . .
O1 Mo1 O4 99.66(19) . 3_665
O2 Mo1 O4 86.97(16) . 3_665
O3 Mo1 O4 154.70(17) . 3_665
O1 Mo1 O5 100.1(2) . .
O2 Mo1 O5 152.29(17) . .
O3 Mo1 O5 82.88(17) . .
O4 Mo1 O5 85.93(17) 3_665 .
O1 Mo1 Mo4 99.40(16) . .
O2 Mo1 Mo4 48.04(12) . .
O3 Mo1 Mo4 47.72(12) . .
O4 Mo1 Mo4 134.66(11) 3_665 .
O5 Mo1 Mo4 130.04(13) . .
O6 Mo2 O7 106.7(2) . .
O6 Mo2 O8 105.2(2) . .
O7 Mo2 O8 92.86(17) . .
O6 Mo2 O4 98.1(2) . 3_665
O7 Mo2 O4 86.67(16) . 3_665
O8 Mo2 O4 155.71(18) . 3_665
O6 Mo2 O9 99.8(2) . .
O7 Mo2 O9 153.32(17) . .
O8 Mo2 O9 83.07(17) . .
O4 Mo2 O9 86.52(17) 3_665 .
O6 Mo2 Mo3 99.55(16) . .
O7 Mo2 Mo3 47.98(11) . .
O8 Mo2 Mo3 48.08(12) . .
O4 Mo2 Mo3 134.39(12) 3_665 .
O9 Mo2 Mo3 130.67(12) . .
O10 Mo3 O7 107.0(2) . .
O10 Mo3 O8 105.7(2) . .
O7 Mo3 O8 93.06(17) . .
O10 Mo3 O11 101.4(2) . .
O7 Mo3 O11 84.55(17) . .
O8 Mo3 O11 152.34(18) . .
O10 Mo3 O12 98.6(2) . .
O7 Mo3 O12 153.98(18) . .
O8 Mo3 O12 84.53(18) . .
O11 Mo3 O12 85.75(18) . .
O10 Mo3 Mo2 100.07(18) . .
O7 Mo3 Mo2 48.05(12) . .
O8 Mo3 Mo2 48.21(12) . .
O11 Mo3 Mo2 131.96(12) . .
O12 Mo3 Mo2 132.31(13) . .
O13 Mo4 O3 106.9(2) . .
O13 Mo4 O2 107.7(2) . .
O3 Mo4 O2 92.60(17) . .
O13 Mo4 O14 101.8(2) . .
O3 Mo4 O14 150.67(18) . .
O2 Mo4 O14 84.29(17) . .
O13 Mo4 O15 98.4(2) . .
O3 Mo4 O15 83.82(18) . .
O2 Mo4 O15 153.53(17) . .
O14 Mo4 O15 86.17(18) . .
O13 Mo4 Mo1 101.38(18) . .
O3 Mo4 Mo1 48.09(12) . .
O2 Mo4 Mo1 47.79(12) . .
O14 Mo4 Mo1 131.23(13) . .
O15 Mo4 Mo1 131.47(13) . .
O16 Mo5 O11 104.4(2) . .
O16 Mo5 O17 104.1(2) . .
O11 Mo5 O17 96.9(2) . .
O16 Mo5 O18 102.8(2) . .
O11 Mo5 O18 88.50(18) . .
O17 Mo5 O18 150.24(18) . .
O16 Mo5 O19 102.0(2) . .
O11 Mo5 O19 150.99(18) . .
O17 Mo5 O19 88.1(2) . .
O18 Mo5 O19 74.03(17) . .
O16 Mo5 Mo8 99.79(19) . .
O11 Mo5 Mo8 124.47(13) . .
O17 Mo5 Mo8 124.32(15) . .
O18 Mo5 Mo8 37.19(12) . .
O19 Mo5 Mo8 37.62(12) . .
O30 Mo6 O9 104.3(2) . .
O30 Mo6 O5 104.6(2) . .
O9 Mo6 O5 97.35(19) . .
O30 Mo6 O32 101.5(2) . .
O9 Mo6 O32 150.90(18) . .
O5 Mo6 O32 88.71(19) . .
O30 Mo6 O31 101.5(2) . .
O9 Mo6 O31 88.52(19) . .
O5 Mo6 O31 150.86(19) . .
O32 Mo6 O31 73.42(18) . .
O30 Mo6 Mo7 98.40(17) . .
O9 Mo6 Mo7 124.66(14) . .
O5 Mo6 Mo7 124.58(14) . .
O32 Mo6 Mo7 37.01(13) . .
O31 Mo6 Mo7 37.25(13) . .
O40 Mo7 O39 103.7(2) . .
O40 Mo7 O28 103.8(2) . .
O39 Mo7 O28 96.2(2) . .
O40 Mo7 O32 101.7(2) . .
O39 Mo7 O32 89.6(2) . .
O28 Mo7 O32 151.59(19) . .
O40 Mo7 O31 101.8(2) . .
O39 Mo7 O31 152.25(19) . .
O28 Mo7 O31 88.3(2) . .
O32 Mo7 O31 74.50(18) . .
O40 Mo7 Mo6 98.73(18) . .
O39 Mo7 Mo6 125.91(15) . .
O28 Mo7 Mo6 125.15(16) . .
O32 Mo7 Mo6 37.42(13) . .
O31 Mo7 Mo6 37.94(12) . .
O38 Mo8 O14 104.1(2) . .
O38 Mo8 O23 103.1(2) . .
O14 Mo8 O23 96.7(2) . .
O38 Mo8 O18 102.4(2) . .
O14 Mo8 O18 89.48(18) . .
O23 Mo8 O18 151.41(19) . .
O38 Mo8 O19 101.4(2) . .
O14 Mo8 O19 152.33(19) . .
O23 Mo8 O19 87.9(2) . .
O18 Mo8 O19 74.51(17) . .
O38 Mo8 Mo5 99.13(19) . .
O14 Mo8 Mo5 125.88(14) . .
O23 Mo8 Mo5 124.56(15) . .
O18 Mo8 Mo5 37.54(12) . .
O19 Mo8 Mo5 37.76(13) . .
O20 Mo9 O21 106.0(2) . .
O20 Mo9 O22 105.3(2) . .
O21 Mo9 O22 93.38(18) . .
O20 Mo9 O23 101.0(2) . .
O21 Mo9 O23 152.51(18) . .
O22 Mo9 O23 84.16(19) . .
O20 Mo9 O15 97.9(2) . .
O21 Mo9 O15 83.69(18) . .
O22 Mo9 O15 156.47(18) . .
O23 Mo9 O15 87.77(19) . .
O20 Mo9 Mo12 99.43(19) . .
O21 Mo9 Mo12 47.94(13) . .
O22 Mo9 Mo12 48.49(13) . .
O23 Mo9 Mo12 131.94(14) . .
O15 Mo9 Mo12 131.43(13) . .
O24 Mo10 O25 106.5(3) . .
O24 Mo10 O26 105.8(2) . .
O25 Mo10 O26 92.61(19) . .
O24 Mo10 O17 101.1(2) . .
O25 Mo10 O17 84.7(2) . .
O26 Mo10 O17 152.64(18) . .
O24 Mo10 O12 98.8(2) . .
O25 Mo10 O12 154.49(17) . .
O26 Mo10 O12 83.86(19) . .
O17 Mo10 O12 86.97(19) . .
O24 Mo10 Mo11 99.90(19) . .
O25 Mo10 Mo11 47.98(13) . .
O26 Mo10 Mo11 47.74(14) . .
O17 Mo10 Mo11 132.05(15) . .
O12 Mo10 Mo11 131.23(13) . .
O27 Mo11 O26 106.4(2) . .
O27 Mo11 O25 106.4(2) . .
O26 Mo11 O25 92.76(19) . .
O27 Mo11 O28 100.7(2) . .
O26 Mo11 O28 84.5(2) . .
O25 Mo11 O28 152.37(18) . .
O27 Mo11 O29 97.7(2) . .
O26 Mo11 O29 155.46(18) . .
O25 Mo11 O29 84.4(2) . .
O28 Mo11 O29 86.8(2) . .
O27 Mo11 Mo10 100.4(2) . .
O26 Mo11 Mo10 48.20(13) . .
O25 Mo11 Mo10 47.68(15) . .
O28 Mo11 Mo10 132.05(14) . .
O29 Mo11 Mo10 131.81(13) . .
O37 Mo12 O21 106.5(2) . .
O37 Mo12 O22 106.6(2) . .
O21 Mo12 O22 93.02(19) . .
O37 Mo12 O39 100.7(2) . .
O21 Mo12 O39 84.65(19) . .
O22 Mo12 O39 152.04(19) . .
O37 Mo12 O29 99.2(2) . .
O21 Mo12 O29 153.84(19) . .
O22 Mo12 O29 84.18(19) . .
O39 Mo12 O29 85.83(19) . .
O37 Mo12 Mo9 100.84(19) . .
O21 Mo12 Mo9 48.00(13) . .
O22 Mo12 Mo9 48.05(13) . .
O39 Mo12 Mo9 131.88(13) . .
O29 Mo12 Mo9 131.73(13) . .
O4 Zn1A O18 124.04(17) . .
O4 Zn1A O7 106.87(17) . .
O18 Zn1A O7 108.15(17) . .
O4 Zn1A O2 108.93(16) . .
O18 Zn1A O2 108.66(17) . .
O7 Zn1A O2 96.74(16) . .
O2C Zn2A O31 119.4(2) . .
O2C Zn2A O8 113.7(2) . .
O31 Zn2A O8 109.85(18) . .
O2C Zn2A O26 102.1(2) . .
O31 Zn2A O26 109.74(19) . .
O8 Zn2A O26 99.86(18) . .
O4C Zn3A O32 116.0(2) . .
O4C Zn3A O3 112.2(2) . .
O32 Zn3A O3 112.04(18) . .
O4C Zn3A O21 104.6(2) . .
O32 Zn3A O21 109.50(19) . .
O3 Zn3A O21 101.06(18) . .
O3B Zn4A O19 118.9(2) 2_644 .
O3B Zn4A O22 113.1(2) 2_644 .
O19 Zn4A O22 111.36(18) . .
O3B Zn4A O25 101.1(2) 2_644 .
O19 Zn4A O25 110.45(19) . .
O22 Zn4A O25 99.52(19) . .
O33 P1A O34 111.0(2) . .
O33 P1A O35 108.5(2) . .
O34 P1A O35 108.4(2) . .
O33 P1A O36 109.0(2) . .
O34 P1A O36 109.3(2) . .
O35 P1A O36 110.6(2) . .
Mo1 O2 Mo4 84.17(15) . .
Mo1 O2 Zn1A 138.9(2) . .
Mo4 O2 Zn1A 130.4(2) . .
Mo4 O3 Mo1 84.19(16) . .
Mo4 O3 Zn3A 138.0(2) . .
Mo1 O3 Zn3A 129.1(2) . .
Zn1A O4 Mo2 114.07(19) . 3_665
Zn1A O4 Mo1 116.7(2) . 3_665
Mo2 O4 Mo1 121.2(2) 3_665 3_665
Mo6 O5 Mo1 127.5(2) . .
Mo3 O7 Mo2 83.97(15) . .
Mo3 O7 Zn1A 130.4(2) . .
Mo2 O7 Zn1A 139.6(2) . .
Mo3 O8 Mo2 83.71(16) . .
Mo3 O8 Zn2A 138.0(2) . .
Mo2 O8 Zn2A 130.3(2) . .
Mo6 O9 Mo2 125.7(2) . .
Mo5 O11 Mo3 128.0(2) . .
Mo10 O12 Mo3 121.5(2) . .
Mo8 O14 Mo4 129.1(2) . .
Mo9 O15 Mo4 121.1(2) . .
Mo5 O17 Mo10 127.7(2) . .
Zn1A O18 Mo8 124.4(2) . .
Zn1A O18 Mo5 124.8(2) . .
Mo8 O18 Mo5 105.27(19) . .
Zn4A O19 Mo8 123.9(2) . .
Zn4A O19 Mo5 124.0(2) . .
Mo8 O19 Mo5 104.62(19) . .
Mo12 O21 Mo9 84.05(18) . .
Mo12 O21 Zn3A 130.4(2) . .
Mo9 O21 Zn3A 137.4(2) . .
Mo9 O22 Mo12 83.46(18) . .
Mo9 O22 Zn4A 128.5(2) . .
Mo12 O22 Zn4A 138.2(3) . .
Mo8 O23 Mo9 126.7(2) . .
Mo10 O25 Mo11 84.34(19) . .
Mo10 O25 Zn4A 129.0(2) . .
Mo11 O25 Zn4A 138.8(3) . .
Mo11 O26 Mo10 84.06(19) . .
Mo11 O26 Zn2A 129.4(2) . .
Mo10 O26 Zn2A 138.4(2) . .
Mo7 O28 Mo11 126.8(2) . .
Mo12 O29 Mo11 120.7(2) . .
Zn2A O31 Mo7 124.8(2) . .
Zn2A O31 Mo6 123.4(2) . .
Mo7 O31 Mo6 104.8(2) . .
Zn3A O32 Mo7 125.0(2) . .
Zn3A O32 Mo6 122.6(2) . .
Mo7 O32 Mo6 105.6(2) . .
Mo7 O39 Mo12 128.3(2) . .
O70 Mo13 O42 107.3(2) . .
O70 Mo13 O71 104.7(2) . .
O42 Mo13 O71 92.46(17) . .
O70 Mo13 O41 100.3(2) . 3_575
O42 Mo13 O41 86.59(16) . 3_575
O71 Mo13 O41 154.03(17) . 3_575
O70 Mo13 O51 100.7(2) . .
O42 Mo13 O51 151.93(16) . .
O71 Mo13 O51 82.16(18) . .
O41 Mo13 O51 86.54(17) 3_575 .
O70 Mo13 Mo18 99.29(17) . .
O42 Mo13 Mo18 47.90(12) . .
O71 Mo13 Mo18 47.87(13) . .
O41 Mo13 Mo18 134.10(12) 3_575 .
O51 Mo13 Mo18 129.46(13) . .
O56 Mo14 O43 107.0(2) . .
O56 Mo14 O46 105.0(2) . .
O43 Mo14 O46 92.68(17) . .
O56 Mo14 O41 97.9(2) . 3_575
O43 Mo14 O41 86.35(16) . 3_575
O46 Mo14 O41 156.22(17) . 3_575
O56 Mo14 O47 99.3(2) . .
O43 Mo14 O47 153.47(18) . .
O46 Mo14 O47 83.29(18) . .
O41 Mo14 O47 87.03(17) 3_575 .
O56 Mo14 Mo17 99.77(17) . .
O43 Mo14 Mo17 47.86(12) . .
O46 Mo14 Mo17 47.94(13) . .
O41 Mo14 Mo17 133.99(12) 3_575 .
O47 Mo14 Mo17 130.74(13) . .
O80 Mo15 O52 103.0(2) . .
O80 Mo15 O65 104.1(2) . .
O52 Mo15 O65 96.5(2) . .
O80 Mo15 O45 102.0(2) . .
O52 Mo15 O45 89.35(18) . .
O65 Mo15 O45 151.13(19) . .
O80 Mo15 O50 103.1(2) . .
O52 Mo15 O50 151.55(19) . .
O65 Mo15 O50 88.0(2) . .
O45 Mo15 O50 74.23(17) . .
O80 Mo15 Mo16 99.82(18) . .
O52 Mo15 Mo16 125.58(14) . .
O65 Mo15 Mo16 124.48(15) . .
O45 Mo15 Mo16 37.46(12) . .
O50 Mo15 Mo16 37.59(13) . .
O73 Mo16 O59 104.6(2) . .
O73 Mo16 O72 104.0(2) . .
O59 Mo16 O72 96.5(2) . .
O73 Mo16 O45 101.9(2) . .
O59 Mo16 O45 88.95(18) . .
O72 Mo16 O45 151.21(19) . .
O73 Mo16 O50 101.5(2) . .
O59 Mo16 O50 151.22(19) . .
O72 Mo16 O50 88.7(2) . .
O45 Mo16 O50 73.93(17) . .
O73 Mo16 Mo15 98.78(19) . .
O59 Mo16 Mo15 124.90(13) . .
O72 Mo16 Mo15 125.11(16) . .
O45 Mo16 Mo15 37.14(12) . .
O50 Mo16 Mo15 37.60(12) . .
O63 Mo17 O43 106.4(2) . .
O63 Mo17 O46 105.7(2) . .
O43 Mo17 O46 92.96(17) . .
O63 Mo17 O59 102.1(2) . .
O43 Mo17 O59 84.50(17) . .
O46 Mo17 O59 151.68(18) . .
O63 Mo17 O68 97.6(2) . .
O43 Mo17 O68 155.74(18) . .
O46 Mo17 O68 83.88(18) . .
O59 Mo17 O68 87.01(19) . .
O63 Mo17 Mo14 99.75(18) . .
O43 Mo17 Mo14 47.94(12) . .
O46 Mo17 Mo14 48.16(12) . .
O59 Mo17 Mo14 131.66(12) . .
O68 Mo17 Mo14 131.79(13) . .
O58 Mo18 O71 106.3(2) . .
O58 Mo18 O42 107.5(2) . .
O71 Mo18 O42 93.11(16) . .
O58 Mo18 O52 101.4(2) . .
O71 Mo18 O52 151.59(17) . .
O42 Mo18 O52 84.48(17) . .
O58 Mo18 O61 98.0(2) . .
O71 Mo18 O61 83.90(18) . .
O42 Mo18 O61 154.11(17) . .
O52 Mo18 O61 86.11(18) . .
O58 Mo18 Mo13 100.64(17) . .
O71 Mo18 Mo13 48.30(12) . .
O42 Mo18 Mo13 48.17(11) . .
O52 Mo18 Mo13 131.95(13) . .
O61 Mo18 Mo13 131.84(13) . .
O78 Mo19 O55 105.7(2) . .
O78 Mo19 O54 105.7(2) . .
O55 Mo19 O54 93.28(19) . .
O78 Mo19 O65 100.8(2) . .
O55 Mo19 O65 153.04(18) . .
O54 Mo19 O65 84.1(2) . .
O78 Mo19 O61 98.3(2) . .
O55 Mo19 O61 83.82(18) . .
O54 Mo19 O61 155.59(18) . .
O65 Mo19 O61 87.64(19) . .
O78 Mo19 O64 171.8(2) . .
O55 Mo19 O64 79.25(16) . .
O54 Mo19 O64 80.14(16) . .
O65 Mo19 O64 73.85(16) . .
O61 Mo19 O64 75.50(15) . .
O78 Mo19 Mo22 99.46(19) . .
O55 Mo19 Mo22 47.90(13) . .
O54 Mo19 Mo22 48.46(14) . .
O65 Mo19 Mo22 131.92(14) . .
O61 Mo19 Mo22 131.45(13) . .
O64 Mo19 Mo22 88.68(9) . .
O69 Mo20 O51 104.1(2) . .
O69 Mo20 O47 103.6(2) . .
O51 Mo20 O47 97.6(2) . .
O69 Mo20 O48 101.6(2) . .
O51 Mo20 O48 89.86(19) . .
O47 Mo20 O48 151.09(19) . .
O69 Mo20 O49 101.3(2) . .
O51 Mo20 O49 152.13(19) . .
O47 Mo20 O49 87.39(19) . .
O48 Mo20 O49 73.84(18) . .
O69 Mo20 Mo21 98.64(18) . .
O51 Mo20 Mo21 126.23(15) . .
O47 Mo20 Mo21 123.37(14) . .
O48 Mo20 Mo21 37.58(13) . .
O49 Mo20 Mo21 37.01(13) . .
O79 Mo21 O53 103.9(2) . .
O79 Mo21 O74 103.3(2) . .
O53 Mo21 O74 96.2(2) . .
O79 Mo21 O49 101.3(2) . .
O53 Mo21 O49 151.99(19) . .
O74 Mo21 O49 89.7(2) . .
O79 Mo21 O48 102.1(2) . .
O53 Mo21 O48 88.59(19) . .
O74 Mo21 O48 152.24(19) . .
O49 Mo21 O48 74.29(18) . .
O79 Mo21 Mo20 98.99(19) . .
O53 Mo21 Mo20 124.79(14) . .
O74 Mo21 Mo20 126.22(15) . .
O49 Mo21 Mo20 37.78(12) . .
O48 Mo21 Mo20 37.27(13) . .
O77 Mo22 O55 106.2(2) . .
O77 Mo22 O54 106.5(2) . .
O55 Mo22 O54 93.05(19) . .
O77 Mo22 O53 100.3(2) . .
O55 Mo22 O53 85.00(19) . .
O54 Mo22 O53 152.58(19) . .
O77 Mo22 O67 98.7(2) . .
O55 Mo22 O67 154.65(18) . .
O54 Mo22 O67 84.17(19) . .
O53 Mo22 O67 86.06(19) . .
O77 Mo22 Mo19 100.41(19) . .
O55 Mo22 Mo19 48.04(14) . .
O54 Mo22 Mo19 48.07(13) . .
O53 Mo22 Mo19 132.36(13) . .
O67 Mo22 Mo19 131.86(14) . .
O76 Mo23 O62 106.6(2) . .
O76 Mo23 O60 106.0(2) . .
O62 Mo23 O60 93.0(2) . .
O76 Mo23 O74 101.3(2) . .
O62 Mo23 O74 151.54(18) . .
O60 Mo23 O74 84.3(2) . .
O76 Mo23 O67 99.5(2) . .
O62 Mo23 O67 83.8(2) . .
O60 Mo23 O67 154.15(18) . .
O74 Mo23 O67 86.5(2) . .
O76 Mo23 Mo24 100.04(19) . .
O62 Mo23 Mo24 47.97(14) . .
O60 Mo23 Mo24 48.25(14) . .
O74 Mo23 Mo24 131.73(14) . .
O67 Mo23 Mo24 131.40(14) . .
O75 Mo24 O62 106.1(2) . .
O75 Mo24 O60 106.2(2) . .
O62 Mo24 O60 93.1(2) . .
O75 Mo24 O72 101.0(2) . .
O62 Mo24 O72 83.9(2) . .
O60 Mo24 O72 152.39(18) . .
O75 Mo24 O68 98.3(2) . .
O62 Mo24 O68 155.32(17) . .
O60 Mo24 O68 83.19(19) . .
O72 Mo24 O68 88.2(2) . .
O75 Mo24 Mo23 99.80(19) . .
O62 Mo24 Mo23 48.10(14) . .
O60 Mo24 Mo23 48.16(14) . .
O72 Mo24 Mo23 131.38(15) . .
O68 Mo24 Mo23 131.10(13) . .
O41 Zn1B O45 122.32(18) . .
O41 Zn1B O43 106.49(17) . .
O45 Zn1B O43 108.64(17) . .
O41 Zn1B O42 112.08(17) . .
O45 Zn1B O42 107.57(17) . .
O43 Zn1B O42 96.64(16) . .
O2A Zn2B O49 114.6(2) 4_575 .
O2A Zn2B O46 110.7(2) 4_575 .
O49 Zn2B O46 109.88(18) . .
O2A Zn2B O60 110.1(2) 4_575 .
O49 Zn2B O60 110.66(19) . .
O46 Zn2B O60 99.93(19) . .
O3A Zn3B O48 116.6(2) . .
O3A Zn3B O71 112.2(2) . .
O48 Zn3B O71 110.29(18) . .
O3A Zn3B O55 107.6(2) . .
O48 Zn3B O55 108.12(19) . .
O71 Zn3B O55 100.59(18) . .
O2B Zn4B O50 120.4(2) . .
O2B Zn4B O54 115.3(2) . .
O50 Zn4B O54 108.75(18) . .
O2B Zn4B O62 101.5(2) . .
O50 Zn4B O62 109.55(19) . .
O54 Zn4B O62 98.62(19) . .
O64 P1B O57 111.6(2) . .
O64 P1B O66 108.2(2) . .
O57 P1B O66 108.5(2) . .
O64 P1B O44 109.1(2) . .
O57 P1B O44 108.8(2) . .
O66 P1B O44 110.7(2) . .
Zn1B O41 Mo14 112.09(19) . 3_575
Zn1B O41 Mo13 118.2(2) . 3_575
Mo14 O41 Mo13 121.0(2) 3_575 3_575
Mo18 O42 Mo13 83.93(15) . .
Mo18 O42 Zn1B 130.8(2) . .
Mo13 O42 Zn1B 138.8(2) . .
Mo17 O43 Mo14 84.20(16) . .
Mo17 O43 Zn1B 130.0(2) . .
Mo14 O43 Zn1B 139.5(2) . .
Zn1B O45 Mo15 125.3(2) . .
Zn1B O45 Mo16 123.9(2) . .
Mo15 O45 Mo16 105.40(19) . .
Mo17 O46 Mo14 83.90(16) . .
Mo17 O46 Zn2B 138.5(2) . .
Mo14 O46 Zn2B 129.9(2) . .
Mo20 O47 Mo14 125.5(2) . .
Zn3B O48 Mo20 122.3(2) . .
Zn3B O48 Mo21 125.9(2) . .
Mo20 O48 Mo21 105.1(2) . .
Zn2B O49 Mo21 123.7(2) . .
Zn2B O49 Mo20 124.0(2) . .
Mo21 O49 Mo20 105.2(2) . .
Zn4B O50 Mo16 123.7(2) . .
Zn4B O50 Mo15 125.2(2) . .
Mo16 O50 Mo15 104.8(2) . .
Mo20 O51 Mo13 127.0(2) . .
Mo15 O52 Mo18 128.6(2) . .
Mo21 O53 Mo22 127.2(2) . .
Mo19 O54 Mo22 83.46(18) . .
Mo19 O54 Zn4B 130.1(2) . .
Mo22 O54 Zn4B 138.6(3) . .
Mo22 O55 Mo19 84.06(18) . .
Mo22 O55 Zn3B 130.7(2) . .
Mo19 O55 Zn3B 137.4(2) . .
Mo16 O59 Mo17 128.2(2) . .
Mo23 O60 Mo24 83.6(2) . .
Mo23 O60 Zn2B 129.1(2) . .
Mo24 O60 Zn2B 138.0(2) . .
Mo19 O61 Mo18 120.6(2) . .
Mo24 O62 Mo23 83.93(19) . .
Mo24 O62 Zn4B 129.6(2) . .
Mo23 O62 Zn4B 139.4(3) . .
P1B O64 Mo19 127.6(2) . .
Mo15 O65 Mo19 126.6(2) . .
Mo22 O67 Mo23 122.0(2) . .
Mo24 O68 Mo17 119.1(2) . .
Mo18 O71 Mo13 83.83(16) . .
Mo18 O71 Zn3B 137.8(2) . .
Mo13 O71 Zn3B 130.7(2) . .
Mo16 O72 Mo24 128.0(2) . .
Mo21 O74 Mo23 127.3(2) . .
O1A C1A O2A 127.0(7) . .
O1A C1A C2A 119.7(7) . .
O2A C1A C2A 113.3(7) . .
C3A C2A C7A 117.3(8) . .
C3A C2A C1A 120.3(8) . .
C7A C2A C1A 122.4(8) . .
C2A C3A C4A 121.3(9) . .
C2A C3A H3A 119.4 . .
C4A C3A H3A 119.3 . .
C5A C4A C3A 121.5(10) . .
C5A C4A H4A 119.3 . .
C3A C4A H4A 119.3 . .
C6A C5A C4A 116.8(8) . .
C6A C5A C8A 124.0(8) . .
C4A C5A C8A 119.2(9) . .
C5A C6A C7A 121.2(8) . .
C5A C6A H6A 119.4 . .
C7A C6A H6A 119.4 . .
C2A C7A C6A 121.8(8) . .
C2A C7A H7A 119.1 . .
C6A C7A H7A 119.1 . .
C13A C8A C9A 117.1(8) . .
C13A C8A C5A 122.9(9) . .
C9A C8A C5A 120.0(9) . .
C8A C9A C10A 122.0(10) . .
C8A C9A H9A 119.0 . .
C10A C9A H9A 119.0 . .
C11A C10A C9A 120.4(10) . .
C11A C10A H10A 119.8 . .
C9A C10A H10A 119.8 . .
C10A C11A C12A 118.0(8) . .
C10A C11A C14A 119.1(8) . .
C12A C11A C14A 122.9(8) . .
C11A C12A C13A 120.3(9) . .
C11A C12A H12A 119.8 . .
C13A C12A H12A 119.8 . .
C8A C13A C12A 122.1(10) . .
C8A C13A H13A 118.9 . .
C12A C13A H13A 118.9 . .
O4A C14A O3A 125.8(7) . .
O4A C14A C11A 118.6(8) . .
O3A C14A C11A 115.6(8) . .
C1A O2A Zn2B 115.6(5) . 4_676
C14A O3A Zn3B 114.1(5) . .
O1B C1B O3B 126.1(7) . .
O1B C1B C2B 118.7(7) . .
O3B C1B C2B 115.3(8) . .
C3B C2B C7B 118.0(7) . .
C3B C2B C1B 121.2(8) . .
C7B C2B C1B 120.6(8) . .
C2B C3B C4B 120.7(9) . .
C2B C3B H3B 119.7 . .
C4B C3B H3B 119.7 . .
C5B C4B C3B 121.5(9) . .
C5B C4B H4B 119.2 . .
C3B C4B H4B 119.2 . .
C4B C5B C6B 117.2(8) . .
C4B C5B C8B 120.8(9) . .
C6B C5B C8B 122.0(8) . .
C7B C6B C5B 122.0(9) . .
C7B C6B H6B 119.0 . .
C5B C6B H6B 119.0 . .
C6B C7B C2B 120.5(9) . .
C6B C7B H7B 119.8 . .
C2B C7B H7B 119.8 . .
C13B C8B C9B 116.1(8) . .
C13B C8B C5B 122.9(9) . .
C9B C8B C5B 120.9(9) . .
C8B C9B C10B 121.8(10) . .
C8B C9B H9B 119.1 . .
C10B C9B H9B 119.1 . .
C11B C10B C9B 119.6(10) . .
C11B C10B H10B 120.2 . .
C9B C10B H10B 120.2 . .
C12B C11B C10B 119.8(8) . .
C12B C11B C14B 122.4(9) . .
C10B C11B C14B 117.8(9) . .
C11B C12B C13B 119.7(9) . .
C11B C12B H12B 120.1 . .
C13B C12B H12B 120.1 . .
C8B C13B C12B 122.9(10) . .
C8B C13B H13B 118.5 . .
C12B C13B H13B 118.5 . .
O4B C14B O2B 126.2(8) . .
O4B C14B C11B 117.4(9) . .
O2B C14B C11B 116.3(9) . .
C14B O2B Zn4B 111.3(6) . .
C1B O3B Zn4A 115.2(5) . 2_654
O1C C1C O2C 126.4(7) . .
O1C C1C C2C 117.8(8) . .
O2C C1C C2C 115.8(8) . .
C3C C2C C7C 119.2(8) . .
C3C C2C C1C 118.8(8) . .
C7C C2C C1C 121.9(8) . .
C2C C3C C4C 120.0(10) . .
C2C C3C H3C 120.0 . .
C4C C3C H3C 120.0 . .
C5C C4C C3C 122.3(11) . .
C5C C4C H4C 118.8 . .
C3C C4C H4C 118.8 . .
C4C C5C C6C 117.9(9) . .
C4C C5C C8C 120.6(11) . 4_575
C6C C5C C8C 121.4(11) . 4_575
C5C C6C C7C 120.8(11) . .
C5C C6C H6C 119.6 . .
C7C C6C H6C 119.6 . .
C2C C7C C6C 119.8(10) . .
C2C C7C H7C 120.1 . .
C6C C7C H7C 120.1 . .
C13C C8C C9C 117.8(9) . .
C13C C8C C5C 123.0(9) . 4_676
C9C C8C C5C 118.9(10) . 4_676
C8C C9C C10C 120.1(11) . .
C8C C9C H9C 119.9 . .
C10C C9C H9C 119.9 . .
C11C C10C C9C 120.7(10) . .
C11C C10C H10C 119.6 . .
C9C C10C H10C 119.6 . .
C10C C11C C12C 119.6(8) . .
C10C C11C C14C 119.2(9) . .
C12C C11C C14C 121.1(9) . .
C11C C12C C13C 119.7(9) . .
C11C C12C H12C 120.2 . .
C13C C12C H12C 120.2 . .
C8C C13C C12C 121.9(9) . .
C8C C13C H13C 119.1 . .
C12C C13C H13C 119.1 . .
O3C C14C O4C 126.1(8) . .
O3C C14C C11C 119.5(9) . .
O4C C14C C11C 114.3(8) . .
C1C O2C Zn2A 114.1(5) . .
C14C O4C Zn3A 115.8(5) . .
C9 N1 C13 105.3(10) . .
C9 N1 C1 110.0(9) . .
C13 N1 C1 114.0(10) . .
C9 N1 C5 110.2(10) . .
C13 N1 C5 111.0(10) . .
C1 N1 C5 106.4(8) . .
C2 C1 N1 115.0(9) . .
C2 C1 H1A 108.5 . .
N1 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
N1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C1 C2 C3 106.8(10) . .
C4 C3 C2 113.4(14) . .
C4 C3 H3D 108.9 . .
C2 C3 H3D 108.9 . .
C4 C3 H3E 108.9 . .
C2 C3 H3E 108.9 . .
H3D C3 H3E 107.7 . .
C3 C4 H4D 109.5 . .
C3 C4 H4E 109.5 . .
H4D C4 H4E 109.5 . .
C3 C4 H4F 109.5 . .
H4D C4 H4F 109.5 . .
H4E C4 H4F 109.5 . .
C6 C5 N1 114.7(10) . .
C6 C5 H5A 108.6 . .
N1 C5 H5A 108.6 . .
C6 C5 H5B 108.6 . .
N1 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C7 C6 C5 114.9(13) . .
C7 C6 H6D 108.5 . .
C5 C6 H6D 108.5 . .
C7 C6 H6E 108.5 . .
C5 C6 H6E 108.5 . .
H6D C6 H6E 107.5 . .
C6 C7 C8 109.1(14) . .
C6 C7 H7D 109.9 . .
C8 C7 H7D 109.9 . .
C6 C7 H7E 109.9 . .
C8 C7 H7E 109.9 . .
H7D C7 H7E 108.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 116.8(10) . .
N1 C9 H9D 108.1 . .
C10 C9 H9D 108.1 . .
N1 C9 H9E 108.1 . .
C10 C9 H9E 108.1 . .
H9D C9 H9E 107.3 . .
C11 C10 C9 113.9(12) . .
C11 C10 H10D 108.8 . .
C9 C10 H10D 108.8 . .
C11 C10 H10E 108.8 . .
C9 C10 H10E 108.8 . .
H10D C10 H10E 107.7 . .
C12 C11 C10 115.3(16) . .
C12 C11 H11A 108.4 . .
C10 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
C10 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C11 C12 H12D 109.5 . .
C11 C12 H12E 109.5 . .
H12D C12 H12E 109.5 . .
C11 C12 H12F 109.5 . .
H12D C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
C14 C13 N1 114.8(13) . .
C14 C13 H13D 108.6 . .
N1 C13 H13D 108.6 . .
C14 C13 H13E 108.6 . .
N1 C13 H13E 108.6 . .
H13D C13 H13E 107.5 . .
C13 C14 C15 107.1(17) . .
C13 C14 H14A 110.3 . .
C15 C14 H14A 110.3 . .
C13 C14 H14B 110.3 . .
C15 C14 H14B 110.3 . .
H14A C14 H14B 108.6 . .
C16 C15 C14 107(2) . .
C16 C15 H15A 110.4 . .
C14 C15 H15A 110.4 . .
C16 C15 H15B 110.4 . .
C14 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C29 N2 C17 110.9(10) . .
C29 N2 C21 107.8(9) . .
C17 N2 C21 110.8(11) . .
C29 N2 C25 111.3(11) . .
C17 N2 C25 105.9(9) . .
C21 N2 C25 110.3(10) . .
C18 C17 N2 115.2(9) . .
C18 C17 H17A 108.5 . .
N2 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
N2 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C19 C18 C17 113.7(13) . .
C19 C18 H18A 108.8 . .
C17 C18 H18A 108.8 . .
C19 C18 H18B 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C18 C19 C20 115(2) . .
C18 C19 H19A 108.6 . .
C20 C19 H19A 108.6 . .
C18 C19 H19B 108.6 . .
C20 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 C22 117.2(11) . .
N2 C21 H21A 108.0 . .
C22 C21 H21A 108.0 . .
N2 C21 H21B 108.0 . .
C22 C21 H21B 108.0 . .
H21A C21 H21B 107.2 . .
C23 C22 C21 113.2(15) . .
C23 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C24 C23 C22 116.6(19) . .
C24 C23 H23A 108.1 . .
C22 C23 H23A 108.2 . .
C24 C23 H23B 108.2 . .
C22 C23 H23B 108.1 . .
H23A C23 H23B 107.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C26 115.8(11) . .
N2 C25 H25A 108.3 . .
C26 C25 H25A 108.3 . .
N2 C25 H25B 108.3 . .
C26 C25 H25B 108.3 . .
H25A C25 H25B 107.4 . .
C25 C26 C27 104.5(14) . .
C25 C26 H26A 110.8 . .
C27 C26 H26A 110.8 . .
C25 C26 H26B 110.8 . .
C27 C26 H26B 110.8 . .
H26A C26 H26B 108.9 . .
C28 C27 C26 111.4(18) . .
C28 C27 H27A 109.3 . .
C26 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N2 C29 C30 116.7(11) . .
N2 C29 H29A 108.1 . .
C30 C29 H29A 108.1 . .
N2 C29 H29B 108.1 . .
C30 C29 H29B 108.1 . .
H29A C29 H29B 107.3 . .
C31 C30 C29 109.9(14) . .
C31 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C31 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C32 C31 C30 119(2) . .
C32 C31 H31A 107.6 . .
C30 C31 H31A 107.6 . .
C32 C31 H31B 107.6 . .
C30 C31 H31B 107.6 . .
H31A C31 H31B 107.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 N3 C45 112.5(9) . .
C33 N3 C41 105.3(9) . .
C45 N3 C41 111.9(10) . .
C33 N3 C37 111.2(9) . .
C45 N3 C37 104.1(9) . .
C41 N3 C37 111.9(9) . .
C34 C33 N3 116.5(10) . .
C34 C33 H33A 108.2 . .
N3 C33 H33A 108.2 . .
C34 C33 H33B 108.2 . .
N3 C33 H33B 108.2 . .
H33A C33 H33B 107.3 . .
C33 C34 C35 108.2(13) . .
C33 C34 H34A 110.1 . .
C35 C34 H34A 110.1 . .
C33 C34 H34B 110.1 . .
C35 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
C36 C35 C34 109.4(17) . .
C36 C35 H35A 109.8 . .
C34 C35 H35A 109.8 . .
C36 C35 H35B 109.8 . .
C34 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 N3 115.3(10) . .
C38 C37 H37A 108.5 . .
N3 C37 H37A 108.5 . .
C38 C37 H37B 108.5 . .
N3 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C37 C38 C39 113.7(12) . .
C37 C38 H38A 108.8 . .
C39 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
C39 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
C40 C39 C38 117.3(16) . .
C40 C39 H39A 108.0 . .
C38 C39 H39A 108.0 . .
C40 C39 H39B 108.0 . .
C38 C39 H39B 108.0 . .
H39A C39 H39B 107.2 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 N3 114.6(11) . .
C42 C41 H41A 108.6 . .
N3 C41 H41A 108.6 . .
C42 C41 H41B 108.6 . .
N3 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
C41 C42 C43 102.4(15) . .
C41 C42 H42A 111.3 . .
C43 C42 H42A 111.3 . .
C41 C42 H42B 111.3 . .
C43 C42 H42B 111.3 . .
H42A C42 H42B 109.2 . .
C44 C43 C42 109(2) . .
C44 C43 H43A 109.7 . .
C42 C43 H43A 109.9 . .
C44 C43 H43B 110.1 . .
C42 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
C43 C44 H44A 109.3 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.6 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 N3 117.9(11) . .
C46 C45 H45A 107.8 . .
N3 C45 H45A 107.8 . .
C46 C45 H45B 107.8 . .
N3 C45 H45B 107.8 . .
H45A C45 H45B 107.2 . .
C45 C46 C47 102.3(17) . .
C45 C46 H46A 111.3 . .
C47 C46 H46A 111.3 . .
C45 C46 H46B 111.3 . .
C47 C46 H46B 111.3 . .
H46A C46 H46B 109.2 . .
C48 C47 C46 98(2) . .
C48 C47 H47A 112.1 . .
C46 C47 H47A 112.1 . .
C48 C47 H47B 112.1 . .
C46 C47 H47B 112.1 . .
H47A C47 H47B 109.8 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C53 N4 C61 111.4(8) . .
C53 N4 C57 107.1(7) . .
C61 N4 C57 111.1(8) . .
C53 N4 C49 110.6(9) . .
C61 N4 C49 106.3(7) . .
C57 N4 C49 110.4(8) . .
C50 C49 N4 115.7(8) . .
C50 C49 H49A 108.4 . .
N4 C49 H49A 108.4 . .
C50 C49 H49B 108.4 . .
N4 C49 H49B 108.4 . .
H49A C49 H49B 107.4 . .
C49 C50 C51 111.5(10) . .
C49 C50 H50A 109.3 . .
C51 C50 H50A 109.3 . .
C49 C50 H50B 109.3 . .
C51 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
C52 C51 C50 112.7(15) . .
C52 C51 H51A 109.1 . .
C50 C51 H51A 109.1 . .
C52 C51 H51B 109.1 . .
C50 C51 H51B 109.1 . .
H51A C51 H51B 107.8 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 N4 116.5(8) . .
C54 C53 H53A 108.2 . .
N4 C53 H53A 108.2 . .
C54 C53 H53B 108.2 . .
N4 C53 H53B 108.2 . .
H53A C53 H53B 107.3 . .
C53 C54 C55 112.7(9) . .
C53 C54 H54A 109.0 . .
C55 C54 H54A 109.0 . .
C53 C54 H54B 109.0 . .
C55 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C56 C55 C54 112.2(11) . .
C56 C55 H55A 109.2 . .
C54 C55 H55A 109.2 . .
C56 C55 H55B 109.2 . .
C54 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N4 C57 C58 116.6(8) . .
N4 C57 H57A 108.1 . .
C58 C57 H57A 108.1 . .
N4 C57 H57B 108.1 . .
C58 C57 H57B 108.1 . .
H57A C57 H57B 107.3 . .
C59 C58 C57 110.6(11) . .
C59 C58 H58A 109.5 . .
C57 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
C60 C59 C58 114.8(15) . .
C60 C59 H59A 108.6 . .
C58 C59 H59A 108.6 . .
C60 C59 H59B 108.6 . .
C58 C59 H59B 108.6 . .
H59A C59 H59B 107.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 N4 116.6(9) . .
C62 C61 H61A 108.1 . .
N4 C61 H61A 108.1 . .
C62 C61 H61B 108.1 . .
N4 C61 H61B 108.1 . .
H61A C61 H61B 107.3 . .
C61 C62 C63 108.6(11) . .
C61 C62 H62A 110.0 . .
C63 C62 H62A 110.0 . .
C61 C62 H62B 110.0 . .
C63 C62 H62B 110.0 . .
H62A C62 H62B 108.3 . .
C64 C63 C62 112.6(16) . .
C64 C63 H63A 109.1 . .
C62 C63 H63A 109.1 . .
C64 C63 H63B 109.1 . .
C62 C63 H63B 109.1 . .
H63A C63 H63B 107.8 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C65 N5 C77 117.7(13) . .
C65 N5 C73 107.3(12) . .
C77 N5 C73 110.3(11) . .
C65 N5 C69 109.7(12) . .
C77 N5 C69 102.1(11) . .
C73 N5 C69 109.6(13) . .
N5 C65 C66 113.8(14) . .
N5 C65 H65A 108.8 . .
C66 C65 H65A 108.8 . .
N5 C65 H65B 108.8 . .
C66 C65 H65B 108.8 . .
H65A C65 H65B 107.7 . .
C67 C66 C65 102(2) . .
C67 C66 H66A 111.4 . .
C65 C66 H66A 111.4 . .
C67 C66 H66B 111.4 . .
C65 C66 H66B 111.4 . .
H66A C66 H66B 109.3 . .
C68 C67 C66 108(2) . .
C68 C67 H67A 110.0 . .
C66 C67 H67A 110.0 . .
C68 C67 H67B 110.0 . .
C66 C67 H67B 110.0 . .
H67A C67 H67B 108.4 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 N5 114.4(11) . .
C70 C69 H69A 108.6 . .
N5 C69 H69A 108.6 . .
C70 C69 H69B 108.7 . .
N5 C69 H69B 108.7 . .
H69A C69 H69B 107.6 . .
C69 C70 C71 115.2(16) . .
C69 C70 H70A 108.5 . .
C71 C70 H70A 108.5 . .
C69 C70 H70B 108.5 . .
C71 C70 H70B 108.5 . .
H70A C70 H70B 107.5 . .
C72 C71 C70 98(2) . .
C72 C71 H71A 112.2 . .
C70 C71 H71A 112.2 . .
C72 C71 H71B 112.2 . .
C70 C71 H71B 112.2 . .
H71A C71 H71B 109.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N5 C73 C74 113.1(14) . .
N5 C73 H73A 109.0 . .
C74 C73 H73A 108.9 . .
N5 C73 H73B 109.0 . .
C74 C73 H73B 109.0 . .
H73A C73 H73B 107.8 . .
C75 C74 C73 103(2) . .
C75 C74 H74A 111.2 . .
C73 C74 H74A 111.2 . .
C75 C74 H74B 111.2 . .
C73 C74 H74B 111.2 . .
H74A C74 H74B 109.1 . .
C76 C75 C74 121(3) . .
C76 C75 H75A 107.2 . .
C74 C75 H75A 107.2 . .
C76 C75 H75B 107.2 . .
C74 C75 H75B 107.2 . .
H75A C75 H75B 106.8 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N5 C77 C78 105.5(14) . .
N5 C77 H77A 110.6 . .
C78 C77 H77A 110.6 . .
N5 C77 H77B 110.6 . .
C78 C77 H77B 110.6 . .
H77A C77 H77B 108.8 . .
C79 C78 C77 95(2) . .
C79 C78 H78A 112.8 . .
C77 C78 H78A 112.8 . .
C79 C78 H78B 112.8 . .
C77 C78 H78B 112.8 . .
H78A C78 H78B 110.3 . .
C80 C79 C78 108(3) . .
C80 C79 H79A 110.1 . .
C78 C79 H79A 110.1 . .
C80 C79 H79B 110.1 . .
C78 C79 H79B 110.1 . .
H79A C79 H79B 108.4 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C81 N6 C85 112.1(10) . .
C81 N6 C89 114.7(10) . .
C85 N6 C89 103.8(8) . .
C81 N6 C93 103.9(8) . .
C85 N6 C93 114.0(10) . .
C89 N6 C93 108.7(9) . .
C82 C81 N6 114.5(11) . .
C82 C81 H81A 108.6 . .
N6 C81 H81A 108.6 . .
C82 C81 H81B 108.6 . .
N6 C81 H81B 108.6 . .
H81A C81 H81B 107.6 . .
C81 C82 C83 110.8(16) . .
C81 C82 H82A 109.5 . .
C83 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
C83 C82 H82B 109.5 . .
H82A C82 H82B 108.1 . .
C84 C83 C82 111.1(18) . .
C84 C83 H83A 109.4 . .
C82 C83 H83A 109.4 . .
C84 C83 H83B 109.4 . .
C82 C83 H83B 109.4 . .
H83A C83 H83B 108.0 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C85 N6 118.6(11) . .
C86 C85 H85A 107.7 . .
N6 C85 H85A 107.7 . .
C86 C85 H85B 107.7 . .
N6 C85 H85B 107.7 . .
H85A C85 H85B 107.1 . .
C85 C86 C87 116.0(15) . .
C85 C86 H86A 108.3 . .
C87 C86 H86A 108.3 . .
C85 C86 H86B 108.3 . .
C87 C86 H86B 108.3 . .
H86A C86 H86B 107.4 . .
C88 C87 C86 100.0(16) . .
C88 C87 H87A 111.8 . .
C86 C87 H87A 111.8 . .
C88 C87 H87B 111.8 . .
C86 C87 H87B 111.8 . .
H87A C87 H87B 109.5 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N6 C89 C90 113.2(11) . .
N6 C89 H89A 108.9 . .
C90 C89 H89A 108.9 . .
N6 C89 H89B 108.9 . .
C90 C89 H89B 108.9 . .
H89A C89 H89B 107.8 . .
C89 C90 C91 114.7(15) . .
C89 C90 H90A 108.6 . .
C91 C90 H90A 108.6 . .
C89 C90 H90B 108.6 . .
C91 C90 H90B 108.6 . .
H90A C90 H90B 107.6 . .
C92 C91 C90 102.0(17) . .
C92 C91 H91A 111.4 . .
C90 C91 H91A 111.4 . .
C92 C91 H91B 111.4 . .
C90 C91 H91B 111.4 . .
H91A C91 H91B 109.2 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C94 C93 N6 121.0(14) . .
C94 C93 H93A 107.1 . .
N6 C93 H93A 107.1 . .
C94 C93 H93B 107.1 . .
N6 C93 H93B 107.1 . .
H93A C93 H93B 106.8 . .
C93 C94 C95 121(2) . .
C93 C94 H94A 107.1 . .
C95 C94 H94A 107.1 . .
C93 C94 H94B 107.1 . .
C95 C94 H94B 107.1 . .
H94A C94 H94B 106.8 . .
C96 C95 C94 86.2(19) . .
C96 C95 H95A 114.3 . .
C94 C95 H95A 114.3 . .
C96 C95 H95B 114.3 . .
C94 C95 H95B 114.3 . .
H95A C95 H95B 111.4 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.670(4) .
Mo1 O2 1.953(4) .
Mo1 O3 1.962(4) .
Mo1 O4 2.010(4) 3_665
Mo1 O5 2.020(4) .
Mo1 Mo4 2.6224(8) .
Mo2 O6 1.670(5) .
Mo2 O7 1.952(4) .
Mo2 O8 1.958(4) .
Mo2 O4 2.006(4) 3_665
Mo2 O9 2.024(4) .
Mo2 Mo3 2.6106(8) .
Mo3 O10 1.662(5) .
Mo3 O7 1.950(4) .
Mo3 O8 1.954(4) .
Mo3 O11 2.009(4) .
Mo3 O12 2.065(4) .
Mo4 O13 1.665(5) .
Mo4 O3 1.950(4) .
Mo4 O2 1.960(4) .
Mo4 O14 2.005(4) .
Mo4 O15 2.075(5) .
Mo5 O16 1.682(4) .
Mo5 O11 1.814(5) .
Mo5 O17 1.829(4) .
Mo5 O18 2.018(4) .
Mo5 O19 2.022(5) .
Mo5 Mo8 3.1951(8) .
Mo6 O30 1.687(4) .
Mo6 O9 1.815(4) .
Mo6 O5 1.816(4) .
Mo6 O32 2.013(4) .
Mo6 O31 2.030(4) .
Mo6 Mo7 3.1920(8) .
Mo7 O40 1.687(5) .
Mo7 O39 1.821(5) .
Mo7 O28 1.825(5) .
Mo7 O32 1.995(4) .
Mo7 O31 1.999(5) .
Mo8 O38 1.680(5) .
Mo8 O14 1.809(4) .
Mo8 O23 1.833(5) .
Mo8 O18 2.002(4) .
Mo8 O19 2.016(4) .
Mo9 O20 1.667(5) .
Mo9 O21 1.952(5) .
Mo9 O22 1.955(5) .
Mo9 O23 2.002(5) .
Mo9 O15 2.073(5) .
Mo9 Mo12 2.6120(9) .
Mo10 O24 1.665(5) .
Mo10 O25 1.941(5) .
Mo10 O26 1.958(5) .
Mo10 O17 1.990(5) .
Mo10 O12 2.052(5) .
Mo10 Mo11 2.6123(9) .
Mo11 O27 1.665(5) .
Mo11 O26 1.944(5) .
Mo11 O25 1.950(5) .
Mo11 O28 2.003(5) .
Mo11 O29 2.068(5) .
Mo12 O37 1.671(5) .
Mo12 O21 1.950(4) .
Mo12 O22 1.969(4) .
Mo12 O39 1.996(5) .
Mo12 O29 2.062(5) .
Zn1A O4 1.953(4) .
Zn1A O18 1.957(4) .
Zn1A O7 1.976(4) .
Zn1A O2 1.986(4) .
Zn2A O2C 1.927(5) .
Zn2A O31 1.946(4) .
Zn2A O8 1.975(4) .
Zn2A O26 1.985(5) .
Zn3A O4C 1.904(5) .
Zn3A O32 1.937(5) .
Zn3A O3 1.963(4) .
Zn3A O21 1.986(5) .
Zn4A O3B 1.922(5) 2_644
Zn4A O19 1.945(4) .
Zn4A O22 1.976(5) .
Zn4A O25 1.983(5) .
P1A O33 1.552(4) .
P1A O34 1.555(4) .
P1A O35 1.557(4) .
P1A O36 1.560(4) .
O4 Mo2 2.006(4) 3_665
O4 Mo1 2.010(4) 3_665
Mo13 O70 1.662(4) .
Mo13 O42 1.960(4) .
Mo13 O71 1.964(4) .
Mo13 O41 2.015(4) 3_575
Mo13 O51 2.023(4) .
Mo13 Mo18 2.6159(8) .
Mo14 O56 1.669(5) .
Mo14 O43 1.950(4) .
Mo14 O46 1.957(4) .
Mo14 O41 2.007(4) 3_575
Mo14 O47 2.024(4) .
Mo14 Mo17 2.6126(8) .
Mo15 O80 1.684(5) .
Mo15 O52 1.805(4) .
Mo15 O65 1.835(5) .
Mo15 O45 1.999(4) .
Mo15 O50 2.015(4) .
Mo15 Mo16 3.1925(8) .
Mo16 O73 1.679(5) .
Mo16 O59 1.820(5) .
Mo16 O72 1.828(5) .
Mo16 O45 2.014(4) .
Mo16 O50 2.014(5) .
Mo17 O63 1.670(5) .
Mo17 O43 1.947(4) .
Mo17 O46 1.951(4) .
Mo17 O59 1.997(5) .
Mo17 O68 2.089(4) .
Mo18 O58 1.662(4) .
Mo18 O71 1.951(4) .
Mo18 O42 1.952(4) .
Mo18 O52 2.008(4) .
Mo18 O61 2.082(5) .
Mo19 O78 1.669(5) .
Mo19 O55 1.952(5) .
Mo19 O54 1.955(5) .
Mo19 O65 1.998(5) .
Mo19 O61 2.062(4) .
Mo19 O64 2.518(4) .
Mo19 Mo22 2.6103(9) .
Mo20 O69 1.670(5) .
Mo20 O51 1.806(4) .
Mo20 O47 1.821(4) .
Mo20 O48 2.002(5) .
Mo20 O49 2.026(4) .
Mo20 Mo21 3.1910(8) .
Mo21 O79 1.694(5) .
Mo21 O53 1.827(5) .
Mo21 O74 1.834(5) .
Mo21 O49 1.990(5) .
Mo21 O48 2.016(4) .
Mo22 O77 1.674(5) .
Mo22 O55 1.947(4) .
Mo22 O54 1.967(5) .
Mo22 O53 1.996(5) .
Mo22 O67 2.056(5) .
Mo23 O76 1.675(5) .
Mo23 O62 1.950(5) .
Mo23 O60 1.953(5) .
Mo23 O74 1.995(5) .
Mo23 O67 2.059(5) .
Mo23 Mo24 2.6052(9) .
Mo24 O75 1.664(5) .
Mo24 O62 1.946(5) .
Mo24 O60 1.956(5) .
Mo24 O72 1.991(5) .
Mo24 O68 2.077(5) .
Zn1B O41 1.951(4) .
Zn1B O45 1.960(4) .
Zn1B O43 1.983(4) .
Zn1B O42 1.992(4) .
Zn2B O2A 1.908(5) 4_575
Zn2B O49 1.951(4) .
Zn2B O46 1.964(4) .
Zn2B O60 1.990(5) .
Zn3B O3A 1.924(5) .
Zn3B O48 1.952(4) .
Zn3B O71 1.975(4) .
Zn3B O55 1.990(5) .
Zn4B O2B 1.937(5) .
Zn4B O50 1.947(5) .
Zn4B O54 1.979(5) .
Zn4B O62 2.002(5) .
P1B O64 1.551(4) .
P1B O57 1.556(4) .
P1B O66 1.556(4) .
P1B O44 1.558(4) .
O41 Mo14 2.007(4) 3_575
O41 Mo13 2.015(4) 3_575
C1A O1A 1.218(10) .
C1A O2A 1.283(9) .
C1A C2A 1.520(10) .
C2A C3A 1.349(13) .
C2A C7A 1.355(11) .
C3A C4A 1.397(12) .
C3A H3A 0.9300 .
C4A C5A 1.367(13) .
C4A H4A 0.9300 .
C5A C6A 1.359(12) .
C5A C8A 1.498(11) .
C6A C7A 1.392(11) .
C6A H6A 0.9300 .
C7A H7A 0.9300 .
C8A C13A 1.341(13) .
C8A C9A 1.342(13) .
C9A C10A 1.402(12) .
C9A H9A 0.9300 .
C10A C11A 1.352(12) .
C10A H10A 0.9300 .
C11A C12A 1.355(13) .
C11A C14A 1.519(10) .
C12A C13A 1.398(12) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C14A O4A 1.215(10) .
C14A O3A 1.266(10) .
O2A Zn2B 1.908(5) 4_676
C1B O1B 1.232(10) .
C1B O3B 1.297(10) .
C1B C2B 1.501(10) .
C2B C3B 1.370(12) .
C2B C7B 1.378(12) .
C3B C4B 1.386(11) .
C3B H3B 0.9300 .
C4B C5B 1.366(13) .
C4B H4B 0.9300 .
C5B C6B 1.373(13) .
C5B C8B 1.487(11) .
C6B C7B 1.371(11) .
C6B H6B 0.9300 .
C7B H7B 0.9300 .
C8B C13B 1.361(13) .
C8B C9B 1.377(14) .
C9B C10B 1.392(13) .
C9B H9B 0.9300 .
C10B C11B 1.363(14) .
C10B H10B 0.9300 .
C11B C12B 1.348(13) .
C11B C14B 1.523(11) .
C12B C13B 1.385(12) .
C12B H12B 0.9300 .
C13B H13B 0.9300 .
C14B O4B 1.231(11) .
C14B O2B 1.280(11) .
O3B Zn4A 1.922(5) 2_654
C1C O1C 1.215(10) .
C1C O2C 1.275(10) .
C1C C2C 1.503(10) .
C2C C3C 1.341(13) .
C2C C7C 1.380(13) .
C3C C4C 1.392(12) .
C3C H3C 0.9300 .
C4C C5C 1.346(15) .
C4C H4C 0.9300 .
C5C C6C 1.366(15) .
C5C C8C 1.487(12) 4_575
C6C C7C 1.398(12) .
C6C H6C 0.9300 .
C7C H7C 0.9300 .
C8C C13C 1.367(14) .
C8C C9C 1.382(14) .
C8C C5C 1.487(12) 4_676
C9C C10C 1.394(13) .
C9C H9C 0.9300 .
C10C C11C 1.351(14) .
C10C H10C 0.9300 .
C11C C12C 1.367(12) .
C11C C14C 1.511(11) .
C12C C13C 1.380(12) .
C12C H12C 0.9300 .
C13C H13C 0.9300 .
C14C O3C 1.222(10) .
C14C O4C 1.269(10) .
N1 C9 1.491(15) .
N1 C13 1.519(16) .
N1 C1 1.520(13) .
N1 C5 1.532(14) .
C1 C2 1.506(15) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.523(17) .
C3 C4 1.428(19) .
C3 H3D 0.9700 .
C3 H3E 0.9700 .
C4 H4D 0.9600 .
C4 H4E 0.9600 .
C4 H4F 0.9600 .
C5 C6 1.485(16) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.453(18) .
C6 H6D 0.9700 .
C6 H6E 0.9700 .
C7 C8 1.478(15) .
C7 H7D 0.9700 .
C7 H7E 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.510(17) .
C9 H9D 0.9700 .
C9 H9E 0.9700 .
C10 C11 1.485(17) .
C10 H10D 0.9700 .
C10 H10E 0.9700 .
C11 C12 1.40(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12D 0.9600 .
C12 H12E 0.9600 .
C12 H12F 0.9600 .
C13 C14 1.51(2) .
C13 H13D 0.9700 .
C13 H13E 0.9700 .
C14 C15 1.57(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.42(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N2 C29 1.474(15) .
N2 C17 1.500(14) .
N2 C21 1.525(15) .
N2 C25 1.531(13) .
C17 C18 1.500(16) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.45(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.46(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.532(19) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.46(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.44(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.548(19) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.551(15) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.446(16) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.519(18) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.51(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.31(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
N3 C33 1.475(14) .
N3 C45 1.506(14) .
N3 C41 1.516(14) .
N3 C37 1.533(12) .
C33 C34 1.461(18) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.52(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.44(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.468(16) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.539(16) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.47(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.49(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.532(15) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.443(17) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.455(18) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.555(17) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.440(18) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
N4 C53 1.509(11) .
N4 C61 1.510(11) .
N4 C57 1.519(13) .
N4 C49 1.522(13) .
C49 C50 1.501(14) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.522(18) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.46(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.502(14) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.518(14) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.516(16) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.524(14) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.504(18) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.48(2) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.493(16) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.557(17) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.45(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
N5 C65 1.440(17) .
N5 C77 1.489(14) .
N5 C73 1.523(17) .
N5 C69 1.581(18) .
C65 C66 1.51(3) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.47(3) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.41(3) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.53(2) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.609(17) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.38(3) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 C74 1.56(3) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.49(3) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.445(17) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 C78 1.66(3) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.589(18) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.33(4) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
N6 C81 1.496(14) .
N6 C85 1.507(14) .
N6 C89 1.525(15) .
N6 C93 1.568(15) .
C81 C82 1.482(19) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.51(2) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.49(2) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 C86 1.45(2) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.584(15) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C88 1.422(15) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 C90 1.57(2) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 C91 1.638(15) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C92 1.515(16) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 C94 1.44(2) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 C95 1.613(17) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.43(3) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
