#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512473.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_4512473
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            'C70 H138 Mo12 N7 O50 P Zn4'
_chemical_formula_weight         3321.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.221(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.362(15)
_cell_length_b                   15.478(10)
_cell_length_c                   27.341(18)
_cell_measurement_reflns_used    29033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      1.52
_cell_volume                     10903(12)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            81849
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'G. M. Sheldrick, SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         31134
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+11.2117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                15396
_reflns_number_total             31134
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg501524a_si_003.cif
_cod_data_source_block           epsilon(bim)2(isop)
_cod_depositor_comments
'Adding full bibliography for 4512470--4512473.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4512473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.31895(2) 0.61842(4) 0.34947(2) 0.02677(14) Uani 1 1 d .
Mo2 Mo 0.24853(3) 0.60471(4) 0.53091(2) 0.03393(16) Uani 1 1 d .
Mo3 Mo 0.36112(2) 0.46193(4) 0.36311(2) 0.02842(14) Uani 1 1 d .
Mo4 Mo 0.16676(2) 0.29213(4) 0.33048(2) 0.03220(15) Uani 1 1 d .
Mo5 Mo 0.29028(2) 0.27099(4) 0.35373(2) 0.03004(15) Uani 1 1 d .
Mo6 Mo 0.25492(2) 0.71659(4) 0.43292(2) 0.02908(15) Uani 1 1 d .
Mo7 Mo 0.17893(2) 0.64110(4) 0.32369(2) 0.02850(14) Uani 1 1 d .
Mo8 Mo 0.11892(2) 0.50160(5) 0.31799(2) 0.03295(16) Uani 1 1 d .
Mo9 Mo 0.30634(3) 0.40327(5) 0.53910(2) 0.03692(17) Uani 1 1 d .
Mo10 Mo 0.35365(3) 0.34152(4) 0.47009(2) 0.03499(16) Uani 1 1 d .
Mo11 Mo 0.16639(3) 0.42657(5) 0.51297(2) 0.03870(17) Uani 1 1 d .
Mo12 Mo 0.11171(3) 0.38069(5) 0.42393(2) 0.03802(17) Uani 1 1 d .
Zn1 Zn 0.23749(3) 0.44784(5) 0.27953(3) 0.02787(19) Uani 1 1 d .
Zn2 Zn 0.35865(3) 0.57808(6) 0.48020(3) 0.0348(2) Uani 1 1 d .
Zn3 Zn 0.13689(3) 0.61431(6) 0.43794(3) 0.0371(2) Uani 1 1 d .
Zn4 Zn 0.22544(4) 0.24776(6) 0.45412(3) 0.0381(2) Uani 1 1 d .
P1 P 0.24014(7) 0.47317(12) 0.41298(6) 0.0238(4) Uani 1 1 d .
O1 O 0.29782(18) 0.6439(3) 0.48801(16) 0.0321(11) Uani 1 1 d .
O2 O 0.28953(19) 0.3067(3) 0.49124(17) 0.0364(12) Uani 1 1 d .
O3 O 0.20430(17) 0.6605(3) 0.47014(16) 0.0328(12) Uani 1 1 d .
O4 O 0.35514(19) 0.4564(3) 0.50182(16) 0.0354(12) Uani 1 1 d .
O5 O 0.12470(19) 0.4943(3) 0.45738(18) 0.0390(13) Uani 1 1 d .
O6 O 0.23126(17) 0.3336(3) 0.30862(15) 0.0276(11) Uani 1 1 d .
O7 O 0.18224(17) 0.5273(3) 0.29282(16) 0.0286(11) Uani 1 1 d .
O8 O 0.36120(17) 0.5617(3) 0.40886(17) 0.0305(11) Uani 1 1 d .
O9 O 0.30142(17) 0.5082(3) 0.31482(15) 0.0263(10) Uani 1 1 d .
O10 O 0.30694(18) 0.7100(3) 0.39892(17) 0.0316(11) Uani 1 1 d .
O11 O 0.13017(18) 0.6006(3) 0.36520(18) 0.0356(12) Uani 1 1 d .
O12 O 0.28681(17) 0.4176(3) 0.40483(16) 0.0283(11) Uani 1 1 d .
O13 O 0.24117(18) 0.4774(3) 0.47017(16) 0.0299(11) Uani 1 1 d .
O14 O 0.24528(16) 0.5665(3) 0.39144(15) 0.0252(10) Uani 1 1 d .
O15 O 0.20124(18) 0.7284(3) 0.37910(17) 0.0334(12) Uani 1 1 d .
O16 O 0.1710(2) 0.3268(3) 0.46914(18) 0.0382(12) Uani 1 1 d .
O17 O 0.1915(2) 0.5443(3) 0.54054(17) 0.0391(13) Uani 1 1 d .
O18 O 0.4017(2) 0.2859(4) 0.50652(19) 0.0494(15) Uani 1 1 d .
O19 O 0.22723(18) 0.2494(3) 0.38273(16) 0.0331(12) Uani 1 1 d .
O20 O 0.2951(2) 0.1781(3) 0.32189(18) 0.0414(13) Uani 1 1 d .
O21 O 0.2549(2) 0.6855(3) 0.57369(18) 0.0443(14) Uani 1 1 d .
O22 O 0.14317(18) 0.7047(3) 0.27982(18) 0.0394(13) Uani 1 1 d .
O23 O 0.36086(18) 0.6696(3) 0.32072(18) 0.0386(12) Uani 1 1 d .
O24 O 0.18801(17) 0.4331(3) 0.38593(16) 0.0276(11) Uani 1 1 d .
O25 O 0.06932(19) 0.5317(4) 0.2718(2) 0.0481(15) Uani 1 1 d .
O26 O 0.2343(2) 0.3756(3) 0.55541(17) 0.0394(13) Uani 1 1 d .
O27 O 0.25028(16) 0.6616(3) 0.30433(16) 0.0269(10) Uani 1 1 d .
O28 O 0.39170(18) 0.3937(3) 0.42334(18) 0.0370(12) Uani 1 1 d .
O29 O 0.41272(18) 0.4748(4) 0.33681(19) 0.0413(13) Uani 1 1 d .
O30 O 0.2621(2) 0.8174(3) 0.45836(18) 0.0457(14) Uani 1 1 d .
O31 O 0.33440(17) 0.3467(3) 0.33187(16) 0.0308(11) Uani 1 1 d .
O32 O 0.08302(18) 0.4444(4) 0.36359(18) 0.0402(13) Uani 1 1 d .
O33 O 0.1501(2) 0.2024(4) 0.29420(19) 0.0480(14) Uani 1 1 d .
O34 O 0.2971(2) 0.5259(3) 0.56145(16) 0.0389(13) Uani 1 1 d .
O35 O 0.1251(2) 0.3986(4) 0.5499(2) 0.0581(17) Uani 1 1 d .
O36 O 0.13130(17) 0.3800(3) 0.29356(17) 0.0333(12) Uani 1 1 d .
O37 O 0.12665(18) 0.2847(3) 0.37771(18) 0.0383(13) Uani 1 1 d .
O38 O 0.0582(2) 0.3419(4) 0.4416(2) 0.0559(16) Uani 1 1 d .
O39 O 0.3430(2) 0.3612(4) 0.59149(18) 0.0513(15) Uani 1 1 d .
O40 O 0.32983(19) 0.2518(3) 0.41598(17) 0.0388(13) Uani 1 1 d .
O41 O 0.2378(2) 0.4556(3) 0.20891(17) 0.0415(13) Uani 1 1 d .
O42 O 0.2453(2) 0.6014(3) 0.21264(18) 0.0469(14) Uani 1 1 d .
O43 O 0.2174(3) 0.3655(4) -0.01792(18) 0.0581(17) Uani 1 1 d .
O44 O 0.2263(3) 0.2969(4) 0.0557(2) 0.076(2) Uani 1 1 d .
C1 C 0.2297(3) 0.4526(5) 0.1080(3) 0.042(2) Uani 1 1 d .
H1 H 0.2286 0.4012 0.1254 0.050 Uiso 1 1 calc R
C2 C 0.2357(3) 0.5306(5) 0.1338(3) 0.043(2) Uani 1 1 d .
C3 C 0.2375(4) 0.6066(6) 0.1084(3) 0.070(3) Uani 1 1 d .
H3 H 0.2408 0.6586 0.1258 0.084 Uiso 1 1 calc R
C4 C 0.2344(6) 0.6070(6) 0.0564(3) 0.095(5) Uani 1 1 d .
H4 H 0.2371 0.6584 0.0395 0.114 Uiso 1 1 calc R
C5 C 0.2271(5) 0.5275(6) 0.0303(3) 0.079(4) Uani 1 1 d .
H5 H 0.2233 0.5267 -0.0043 0.095 Uiso 1 1 calc R
C6 C 0.2254(4) 0.4504(5) 0.0563(3) 0.056(3) Uani 1 1 d .
C7 C 0.2401(3) 0.5316(5) 0.1896(3) 0.0376(19) Uani 1 1 d .
C8 C 0.2219(4) 0.3637(6) 0.0300(3) 0.057(3) Uani 1 1 d .
N1 N 0.4243(2) 0.6295(4) 0.5190(2) 0.0433(17) Uani 1 1 d .
N2 N 0.5075(3) 0.6389(5) 0.5522(2) 0.0476(18) Uani 1 1 d .
H2 H 0.5389 0.6230 0.5644 0.057 Uiso 1 1 calc R
C9 C 0.4373(4) 0.7167(7) 0.5264(4) 0.077(4) Uani 1 1 d .
C10 C 0.4076(6) 0.7882(10) 0.5157(7) 0.157(6) Uani 1 1 d .
H10 H 0.3724 0.7837 0.5017 0.188 Uiso 1 1 calc R
C11 C 0.4312(7) 0.8692(11) 0.5261(9) 0.229(10) Uani 1 1 d .
H11 H 0.4114 0.9194 0.5208 0.274 Uiso 1 1 calc R
C12 C 0.4861(8) 0.8738(11) 0.5451(10) 0.248(11) Uani 1 1 d .
H12 H 0.5020 0.9276 0.5495 0.298 Uiso 1 1 calc R
C13 C 0.5161(6) 0.8006(9) 0.5569(7) 0.162(8) Uani 1 1 d .
H13 H 0.5515 0.8031 0.5706 0.195 Uiso 1 1 calc R
C14 C 0.4895(4) 0.7230(7) 0.5466(4) 0.070(3) Uani 1 1 d .
C15 C 0.4675(3) 0.5870(6) 0.5352(3) 0.046(2) Uani 1 1 d .
H15 H 0.4700 0.5271 0.5348 0.055 Uiso 1 1 calc R
N3 N 0.0821(2) 0.6791(4) 0.4639(2) 0.0415(16) Uani 1 1 d .
N4 N 0.0186(3) 0.7038(6) 0.5030(3) 0.071(3) Uani 1 1 d .
H4A H -0.0071 0.6939 0.5170 0.085 Uiso 1 1 calc R
C16 C 0.0384(4) 0.7834(7) 0.4964(4) 0.066(3) Uani 1 1 d .
C17 C 0.0254(6) 0.8681(10) 0.5082(7) 0.157(6) Uani 1 1 d .
H17 H -0.0026 0.8793 0.5230 0.188 Uiso 1 1 calc R
C18 C 0.0569(9) 0.9346(13) 0.4964(11) 0.248(11) Uani 1 1 d .
H18 H 0.0494 0.9915 0.5030 0.298 Uiso 1 1 calc R
C19 C 0.0965(8) 0.9185(11) 0.4763(10) 0.229(10) Uani 1 1 d .
H19 H 0.1180 0.9647 0.4728 0.274 Uiso 1 1 calc R
C20 C 0.1099(4) 0.8357(7) 0.4592(4) 0.079(3) Uani 1 1 d .
H20 H 0.1359 0.8276 0.4414 0.095 Uiso 1 1 calc R
C21 C 0.0796(3) 0.7673(6) 0.4721(3) 0.048(2) Uani 1 1 d .
C22 C 0.0456(3) 0.6434(7) 0.4841(3) 0.057(3) Uani 1 1 d .
H22 H 0.0396 0.5843 0.4851 0.069 Uiso 1 1 calc R
N1A N 0.4119(3) 0.1354(6) 0.6563(3) 0.071(2) Uani 1 1 d .
C1A C 0.3742(6) 0.1327(9) 0.6053(5) 0.122(4) Uani 1 1 d .
H1A1 H 0.3423 0.1057 0.6099 0.147 Uiso 1 1 calc R
H1A2 H 0.3659 0.1918 0.5949 0.147 Uiso 1 1 calc R
C2A C 0.3913(7) 0.0870(10) 0.5633(5) 0.145(7) Uani 1 1 d .
H2A1 H 0.4218 0.1155 0.5564 0.174 Uiso 1 1 calc R
H2A2 H 0.4008 0.0280 0.5732 0.174 Uiso 1 1 calc R
C3A C 0.3501(7) 0.0864(10) 0.5175(6) 0.139(6) Uani 1 1 d .
H3A1 H 0.3220 0.0506 0.5241 0.167 Uiso 1 1 calc R
H3A2 H 0.3367 0.1448 0.5122 0.167 Uiso 1 1 calc R
C4A C 0.3619(12) 0.0574(14) 0.4715(7) 0.287(19) Uani 1 1 d .
H4A1 H 0.3987 0.0605 0.4738 0.431 Uiso 1 1 calc R
H4A2 H 0.3445 0.0935 0.4446 0.431 Uiso 1 1 calc R
H4A3 H 0.3505 -0.0012 0.4653 0.431 Uiso 1 1 calc R
C5A C 0.4219(4) 0.0433(8) 0.6780(5) 0.088(4) Uani 1 1 d .
H5A1 H 0.4358 0.0090 0.6542 0.106 Uiso 1 1 calc R
H5A2 H 0.4486 0.0471 0.7083 0.106 Uiso 1 1 calc R
C6A C 0.3765(6) -0.0053(10) 0.6902(7) 0.154(5) Uani 1 1 d D
H6A1 H 0.3468 0.0017 0.6627 0.185 Uiso 1 1 calc R
H6A2 H 0.3676 0.0206 0.7196 0.185 Uiso 1 1 calc R
C7A C 0.3859(6) -0.1016(10) 0.6999(7) 0.154(5) Uani 1 1 d D
H7A1 H 0.3570 -0.1255 0.7124 0.185 Uiso 1 1 calc R
H7A2 H 0.3867 -0.1301 0.6685 0.185 Uiso 1 1 calc R
C8A C 0.4342(8) -0.1206(15) 0.7358(9) 0.237(12) Uani 1 1 d D
H8A1 H 0.4633 -0.1053 0.7215 0.356 Uiso 1 1 calc R
H8A2 H 0.4357 -0.1811 0.7436 0.356 Uiso 1 1 calc R
H8A3 H 0.4355 -0.0877 0.7658 0.356 Uiso 1 1 calc R
C9A C 0.3880(4) 0.1919(8) 0.6898(4) 0.084(4) Uani 1 1 d .
H9A1 H 0.3551 0.1664 0.6926 0.100 Uiso 1 1 calc R
H9A2 H 0.3804 0.2475 0.6734 0.100 Uiso 1 1 calc R
C10A C 0.4196(5) 0.2083(10) 0.7429(5) 0.112(5) Uani 1 1 d .
H10A H 0.4561 0.2137 0.7422 0.134 Uiso 1 1 calc R
H10B H 0.4157 0.1599 0.7643 0.134 Uiso 1 1 calc R
C11A C 0.4006(7) 0.2919(13) 0.7640(6) 0.158(5) Uani 1 1 d .
H11A H 0.4067 0.3414 0.7442 0.189 Uiso 1 1 calc R
H11B H 0.3638 0.2882 0.7635 0.189 Uiso 1 1 calc R
C12A C 0.4291(7) 0.3001(15) 0.8135(8) 0.211(11) Uani 1 1 d .
H12A H 0.4610 0.3299 0.8135 0.317 Uiso 1 1 calc R
H12B H 0.4366 0.2437 0.8278 0.317 Uiso 1 1 calc R
H12C H 0.4092 0.3321 0.8329 0.317 Uiso 1 1 calc R
C13A C 0.4628(4) 0.1716(8) 0.6497(4) 0.084(4) Uani 1 1 d .
H13A H 0.4760 0.1345 0.6266 0.101 Uiso 1 1 calc R
H13B H 0.4871 0.1684 0.6817 0.101 Uiso 1 1 calc R
C14A C 0.4629(4) 0.2632(7) 0.6308(4) 0.075(3) Uani 1 1 d .
H14A H 0.4596 0.3029 0.6574 0.090 Uiso 1 1 calc R
H14B H 0.4333 0.2717 0.6034 0.090 Uiso 1 1 calc R
C15A C 0.5125(5) 0.2823(10) 0.6132(5) 0.112(5) Uani 1 1 d .
H15A H 0.5420 0.2766 0.6411 0.134 Uiso 1 1 calc R
H15B H 0.5166 0.2408 0.5877 0.134 Uiso 1 1 calc R
C16A C 0.5111(6) 0.3692(10) 0.5929(6) 0.129(6) Uani 1 1 d .
H16A H 0.4850 0.3723 0.5625 0.193 Uiso 1 1 calc R
H16B H 0.5443 0.3831 0.5859 0.193 Uiso 1 1 calc R
H16C H 0.5030 0.4096 0.6167 0.193 Uiso 1 1 calc R
N1B N 0.2725(3) 0.5615(6) 0.7174(3) 0.064(2) Uani 1 1 d .
C1B C 0.3117(5) 0.5872(13) 0.6912(5) 0.161(8) Uani 1 1 d D
H1B1 H 0.2954 0.5745 0.6567 0.193 Uiso 1 1 calc R
H1B2 H 0.3108 0.6497 0.6936 0.193 Uiso 1 1 calc R
C2B C 0.3617(6) 0.5717(15) 0.6922(6) 0.177(6) Uani 1 1 d D
H2B1 H 0.3633 0.5094 0.6890 0.212 Uiso 1 1 calc R
H2B2 H 0.3788 0.5841 0.7265 0.212 Uiso 1 1 calc R
C3B C 0.3973(6) 0.6028(14) 0.6637(6) 0.177(6) Uani 1 1 d D
H3B1 H 0.3823 0.5923 0.6286 0.212 Uiso 1 1 calc R
H3B2 H 0.4001 0.6649 0.6681 0.212 Uiso 1 1 calc R
C4B C 0.4467(8) 0.5687(19) 0.6741(10) 0.290(17) Uani 1 1 d D
H4B1 H 0.4584 0.5626 0.7096 0.435 Uiso 1 1 calc R
H4B2 H 0.4697 0.6067 0.6615 0.435 Uiso 1 1 calc R
H4B3 H 0.4465 0.5132 0.6584 0.435 Uiso 1 1 calc R
C5B C 0.2536(6) 0.4782(10) 0.7011(9) 0.185(10) Uani 1 1 d D
H5B1 H 0.2544 0.4811 0.6659 0.222 Uiso 1 1 calc R
H5B2 H 0.2833 0.4426 0.7157 0.222 Uiso 1 1 calc R
C6B C 0.2144(7) 0.4218(11) 0.7002(8) 0.167(6) Uani 1 1 d D
H6B1 H 0.1839 0.4573 0.6883 0.200 Uiso 1 1 calc R
H6B2 H 0.2152 0.4127 0.7354 0.200 Uiso 1 1 calc R
C7B C 0.1988(7) 0.3407(12) 0.6792(8) 0.167(6) Uani 1 1 d .
H7B1 H 0.1713 0.3181 0.6941 0.200 Uiso 1 1 calc R
H7B2 H 0.1850 0.3475 0.6436 0.200 Uiso 1 1 calc R
C8B C 0.2398(7) 0.2818(11) 0.6865(5) 0.149(7) Uani 1 1 d .
H8B1 H 0.2580 0.2870 0.6598 0.224 Uiso 1 1 calc R
H8B2 H 0.2264 0.2242 0.6870 0.224 Uiso 1 1 calc R
H8B3 H 0.2631 0.2937 0.7178 0.224 Uiso 1 1 calc R
C9B C 0.2968(10) 0.5461(14) 0.7724(6) 0.226(9) Uani 1 1 d D
H9B1 H 0.2711 0.5180 0.7876 0.271 Uiso 1 1 calc R
H9B2 H 0.3254 0.5060 0.7742 0.271 Uiso 1 1 calc R
C10B C 0.3147(7) 0.6162(12) 0.8003(7) 0.166(5) Uani 1 1 d D
H10C H 0.2861 0.6555 0.8007 0.199 Uiso 1 1 calc R
H10D H 0.3399 0.6461 0.7852 0.199 Uiso 1 1 calc R
C11B C 0.3417(7) 0.5895(12) 0.8574(6) 0.158(5) Uani 1 1 d .
H11C H 0.3411 0.6387 0.8792 0.189 Uiso 1 1 calc R
H11D H 0.3219 0.5433 0.8684 0.189 Uiso 1 1 calc R
C12B C 0.3984(8) 0.5595(14) 0.8618(7) 0.190(6) Uani 1 1 d .
H12D H 0.4021 0.5341 0.8307 0.285 Uiso 1 1 calc R
H12E H 0.4070 0.5174 0.8880 0.285 Uiso 1 1 calc R
H12F H 0.4213 0.6082 0.8693 0.285 Uiso 1 1 calc R
C13B C 0.2220(6) 0.6221(9) 0.7136(5) 0.122(4) Uani 1 1 d D
H13C H 0.1980 0.5933 0.7306 0.147 Uiso 1 1 calc R
H13D H 0.2327 0.6755 0.7314 0.147 Uiso 1 1 calc R
C14B C 0.1962(9) 0.6420(14) 0.6658(6) 0.226(9) Uani 1 1 d D
H14C H 0.1799 0.5902 0.6497 0.271 Uiso 1 1 calc R
H14D H 0.2210 0.6622 0.6467 0.271 Uiso 1 1 calc R
C15B C 0.1539(7) 0.7130(13) 0.6653(7) 0.166(5) Uani 1 1 d .
H15C H 0.1296 0.6973 0.6860 0.199 Uiso 1 1 calc R
H15D H 0.1690 0.7690 0.6755 0.199 Uiso 1 1 calc R
C16B C 0.1292(8) 0.7105(14) 0.6108(7) 0.190(6) Uani 1 1 d .
H16D H 0.1498 0.7436 0.5924 0.285 Uiso 1 1 calc R
H16E H 0.0949 0.7347 0.6056 0.285 Uiso 1 1 calc R
H16F H 0.1271 0.6518 0.5993 0.285 Uiso 1 1 calc R
N1C N 0.0029(3) 0.2886(7) 0.2002(4) 0.093(3) Uani 1 1 d .
C1C C 0.0488(5) 0.3361(10) 0.1887(5) 0.110(5) Uani 1 1 d .
H1C1 H 0.0803 0.3050 0.2035 0.132 Uiso 1 1 calc R
H1C2 H 0.0509 0.3928 0.2041 0.132 Uiso 1 1 calc R
C2C C 0.0461(6) 0.3468(14) 0.1328(7) 0.185(7) Uani 1 1 d .
H2C1 H 0.0420 0.2904 0.1170 0.222 Uiso 1 1 calc R
H2C2 H 0.0159 0.3811 0.1184 0.222 Uiso 1 1 calc R
C3C C 0.0941(7) 0.3900(14) 0.1216(8) 0.185(7) Uani 1 1 d .
H3C1 H 0.0926 0.3888 0.0858 0.222 Uiso 1 1 calc R
H3C2 H 0.1249 0.3588 0.1381 0.222 Uiso 1 1 calc R
C4C C 0.0972(7) 0.4875(18) 0.1408(9) 0.250(15) Uani 1 1 d .
H4C1 H 0.0647 0.5159 0.1281 0.375 Uiso 1 1 calc R
H4C2 H 0.1244 0.5172 0.1291 0.375 Uiso 1 1 calc R
H4C3 H 0.1045 0.4883 0.1767 0.375 Uiso 1 1 calc R
C5C C -0.0040(6) 0.1982(12) 0.1753(6) 0.139(7) Uani 1 1 d .
H5C1 H -0.0154 0.2066 0.1395 0.167 Uiso 1 1 calc R
H5C2 H -0.0319 0.1689 0.1867 0.167 Uiso 1 1 calc R
C6C C 0.0438(8) 0.1364(15) 0.1841(6) 0.173(9) Uani 1 1 d .
H6C1 H 0.0480 0.1049 0.2154 0.208 Uiso 1 1 calc R
H6C2 H 0.0757 0.1662 0.1824 0.208 Uiso 1 1 calc R
C7C C 0.0227(6) 0.0746(12) 0.1351(7) 0.160(5) Uani 1 1 d D
H7C1 H -0.0134 0.0588 0.1317 0.192 Uiso 1 1 calc R
H7C2 H 0.0280 0.1007 0.1043 0.192 Uiso 1 1 calc R
C8C C 0.0562(7) 0.0052(13) 0.1504(9) 0.190(5) Uani 1 1 d D
H8C1 H 0.0497 -0.0183 0.1809 0.285 Uiso 1 1 calc R
H8C2 H 0.0915 0.0248 0.1557 0.285 Uiso 1 1 calc R
H8C3 H 0.0504 -0.0385 0.1249 0.285 Uiso 1 1 calc R
C9C C 0.0172(5) 0.2792(13) 0.2586(6) 0.160(5) Uani 1 1 d .
H9C1 H 0.0498 0.2483 0.2677 0.192 Uiso 1 1 calc R
H9C2 H 0.0225 0.3364 0.2732 0.192 Uiso 1 1 calc R
C10C C -0.0235(7) 0.2319(14) 0.2813(8) 0.190(5) Uani 1 1 d .
H10E H -0.0301 0.1755 0.2659 0.228 Uiso 1 1 calc R
H10F H -0.0557 0.2643 0.2741 0.228 Uiso 1 1 calc R
C11C C -0.0055(6) 0.2208(14) 0.3389(6) 0.147(8) Uani 1 1 d D
H11E H 0.0127 0.2722 0.3535 0.176 Uiso 1 1 calc R
H11F H -0.0354 0.2120 0.3539 0.176 Uiso 1 1 calc R
C12C C 0.0279(8) 0.1482(14) 0.3482(10) 0.249(15) Uani 1 1 d D
H12G H 0.0075 0.0965 0.3472 0.374 Uiso 1 1 calc R
H12H H 0.0503 0.1537 0.3806 0.374 Uiso 1 1 calc R
H12I H 0.0484 0.1451 0.3231 0.374 Uiso 1 1 calc R
C13C C -0.0494(7) 0.3341(15) 0.1811(7) 0.173(10) Uani 1 1 d .
H13E H -0.0550 0.3419 0.1451 0.208 Uiso 1 1 calc R
H13F H -0.0773 0.2986 0.1881 0.208 Uiso 1 1 calc R
C14C C -0.0498(9) 0.418(2) 0.2053(12) 0.272(11) Uani 1 1 d D
H14E H -0.0231 0.4534 0.1958 0.326 Uiso 1 1 calc R
H14F H -0.0397 0.4090 0.2412 0.326 Uiso 1 1 calc R
C15C C -0.0998(8) 0.4701(18) 0.1951(10) 0.272(11) Uani 1 1 d D
H15E H -0.1091 0.4777 0.2274 0.326 Uiso 1 1 calc R
H15F H -0.0905 0.5270 0.1849 0.326 Uiso 1 1 calc R
C16C C -0.1433(7) 0.4486(13) 0.1634(8) 0.190(5) Uani 1 1 d D
H16G H -0.1635 0.4996 0.1534 0.285 Uiso 1 1 calc R
H16H H -0.1628 0.4093 0.1795 0.285 Uiso 1 1 calc R
H16I H -0.1351 0.4214 0.1345 0.285 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
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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O23 Mo1 O9 107.2(2) . .
O23 Mo1 O8 106.4(2) . .
O9 Mo1 O8 92.58(19) . .
O23 Mo1 O10 101.1(2) . .
O9 Mo1 O10 151.24(18) . .
O8 Mo1 O10 84.43(19) . .
O23 Mo1 O27 98.5(2) . .
O9 Mo1 O27 84.59(18) . .
O8 Mo1 O27 154.69(18) . .
O10 Mo1 O27 86.10(18) . .
O23 Mo1 Mo3 101.42(18) . .
O9 Mo1 Mo3 47.40(13) . .
O8 Mo1 Mo3 48.07(13) . .
O10 Mo1 Mo3 131.50(14) . .
O27 Mo1 Mo3 131.56(13) . .
O21 Mo2 O17 104.0(2) . .
O21 Mo2 O34 102.6(2) . .
O17 Mo2 O34 96.3(2) . .
O21 Mo2 O3 102.0(2) . .
O17 Mo2 O3 89.3(2) . .
O34 Mo2 O3 152.54(19) . .
O21 Mo2 O1 101.3(2) . .
O17 Mo2 O1 152.0(2) . .
O34 Mo2 O1 89.5(2) . .
O3 Mo2 O1 73.92(18) . .
O29 Mo3 O9 106.0(2) . .
O29 Mo3 O28 101.3(2) . .
O9 Mo3 O28 151.88(19) . .
O29 Mo3 O8 106.5(2) . .
O9 Mo3 O8 91.93(19) . .
O28 Mo3 O8 86.8(2) . .
O29 Mo3 O31 99.4(2) . .
O9 Mo3 O31 83.15(19) . .
O28 Mo3 O31 85.7(2) . .
O8 Mo3 O31 153.95(18) . .
O29 Mo3 Mo1 100.64(19) . .
O9 Mo3 Mo1 47.25(13) . .
O28 Mo3 Mo1 133.45(14) . .
O8 Mo3 Mo1 47.54(14) . .
O31 Mo3 Mo1 129.91(13) . .
O33 Mo4 O36 104.2(2) . .
O33 Mo4 O37 104.0(2) . .
O36 Mo4 O37 97.6(2) . .
O33 Mo4 O19 102.2(2) . .
O36 Mo4 O19 150.6(2) . .
O37 Mo4 O19 88.2(2) . .
O33 Mo4 O6 102.4(2) . .
O36 Mo4 O6 87.95(19) . .
O37 Mo4 O6 150.7(2) . .
O19 Mo4 O6 74.05(18) . .
O33 Mo4 Mo5 99.05(19) . .
O36 Mo4 Mo5 124.43(14) . .
O37 Mo4 Mo5 124.53(16) . .
O19 Mo4 Mo5 37.44(13) . .
O6 Mo4 Mo5 37.56(13) . .
O20 Mo5 O40 104.5(2) . .
O20 Mo5 O31 104.6(2) . .
O40 Mo5 O31 97.6(2) . .
O20 Mo5 O19 102.6(2) . .
O40 Mo5 O19 87.8(2) . .
O31 Mo5 O19 149.9(2) . .
O20 Mo5 O6 103.0(2) . .
O40 Mo5 O6 149.8(2) . .
O31 Mo5 O6 87.38(19) . .
O19 Mo5 O6 74.14(18) . .
O20 Mo5 Mo4 99.66(18) . .
O40 Mo5 Mo4 123.99(16) . .
O31 Mo5 Mo4 123.90(14) . .
O19 Mo5 Mo4 37.41(13) . .
O6 Mo5 Mo4 37.68(12) . .
O30 Mo6 O10 103.3(2) . .
O30 Mo6 O15 103.8(2) . .
O10 Mo6 O15 97.7(2) . .
O30 Mo6 O1 102.1(2) . .
O10 Mo6 O1 89.2(2) . .
O15 Mo6 O1 150.9(2) . .
O30 Mo6 O3 102.4(2) . .
O10 Mo6 O3 151.4(2) . .
O15 Mo6 O3 88.1(2) . .
O1 Mo6 O3 73.31(19) . .
O22 Mo7 O7 106.8(2) . .
O22 Mo7 O11 105.1(2) . .
O7 Mo7 O11 93.2(2) . .
O22 Mo7 O15 100.0(2) . .
O7 Mo7 O15 152.79(18) . .
O11 Mo7 O15 84.5(2) . .
O22 Mo7 O27 97.5(2) . .
O7 Mo7 O27 84.41(18) . .
O11 Mo7 O27 157.05(18) . .
O15 Mo7 O27 87.35(18) . .
O22 Mo7 Mo8 101.37(19) . .
O7 Mo7 Mo8 47.69(13) . .
O11 Mo7 Mo8 47.89(15) . .
O15 Mo7 Mo8 131.37(14) . .
O27 Mo7 Mo8 131.75(13) . .
O25 Mo8 O32 101.7(2) . .
O25 Mo8 O7 105.3(2) . .
O32 Mo8 O7 151.9(2) . .
O25 Mo8 O11 105.1(2) . .
O32 Mo8 O11 87.7(2) . .
O7 Mo8 O11 92.87(19) . .
O25 Mo8 O36 99.4(2) . .
O32 Mo8 O36 85.6(2) . .
O7 Mo8 O36 82.33(19) . .
O11 Mo8 O36 155.52(19) . .
O25 Mo8 Mo7 100.2(2) . .
O32 Mo8 Mo7 134.42(16) . .
O7 Mo8 Mo7 47.29(14) . .
O11 Mo8 Mo7 47.97(14) . .
O36 Mo8 Mo7 129.15(13) . .
O39 Mo9 O2 106.3(2) . .
O39 Mo9 O4 106.3(2) . .
O2 Mo9 O4 93.0(2) . .
O39 Mo9 O34 100.9(2) . .
O2 Mo9 O34 152.32(19) . .
O4 Mo9 O34 84.2(2) . .
O39 Mo9 O26 97.1(2) . .
O2 Mo9 O26 84.2(2) . .
O4 Mo9 O26 156.25(19) . .
O34 Mo9 O26 87.4(2) . .
O39 Mo9 Mo10 101.2(2) . .
O2 Mo9 Mo10 47.82(15) . .
O4 Mo9 Mo10 47.84(14) . .
O34 Mo9 Mo10 131.10(14) . .
O26 Mo9 Mo10 131.71(14) . .
O18 Mo10 O28 99.9(2) . .
O18 Mo10 O2 105.8(3) . .
O28 Mo10 O2 153.19(19) . .
O18 Mo10 O4 105.0(2) . .
O28 Mo10 O4 87.1(2) . .
O2 Mo10 O4 93.2(2) . .
O18 Mo10 O40 99.2(2) . .
O28 Mo10 O40 85.9(2) . .
O2 Mo10 O40 82.8(2) . .
O4 Mo10 O40 155.59(19) . .
O18 Mo10 O12 171.7(2) . .
O28 Mo10 O12 73.92(17) . .
O2 Mo10 O12 79.69(17) . .
O4 Mo10 O12 80.58(17) . .
O40 Mo10 O12 75.01(18) . .
O18 Mo10 Mo9 99.96(19) . .
O28 Mo10 Mo9 134.36(15) . .
O2 Mo10 Mo9 47.83(14) . .
O4 Mo10 Mo9 48.04(14) . .
O40 Mo10 Mo9 130.24(15) . .
O12 Mo10 Mo9 88.37(11) . .
O35 Mo11 O16 107.0(3) . .
O35 Mo11 O5 105.8(3) . .
O16 Mo11 O5 92.5(2) . .
O35 Mo11 O17 102.1(3) . .
O16 Mo11 O17 150.6(2) . .
O5 Mo11 O17 83.9(2) . .
O35 Mo11 O26 99.0(2) . .
O16 Mo11 O26 83.4(2) . .
O5 Mo11 O26 155.0(2) . .
O17 Mo11 O26 87.6(2) . .
O35 Mo11 Mo12 100.8(2) . .
O16 Mo11 Mo12 47.47(15) . .
O5 Mo11 Mo12 47.93(16) . .
O17 Mo11 Mo12 130.80(14) . .
O26 Mo11 Mo12 130.52(14) . .
O38 Mo12 O32 103.0(2) . .
O38 Mo12 O16 105.6(3) . .
O32 Mo12 O16 150.5(2) . .
O38 Mo12 O5 104.8(3) . .
O32 Mo12 O5 86.5(2) . .
O16 Mo12 O5 92.9(2) . .
O38 Mo12 O37 101.6(3) . .
O32 Mo12 O37 86.3(2) . .
O16 Mo12 O37 81.3(2) . .
O5 Mo12 O37 153.59(19) . .
O38 Mo12 Mo11 99.0(2) . .
O32 Mo12 Mo11 133.27(17) . .
O16 Mo12 Mo11 47.88(15) . .
O5 Mo12 Mo11 47.91(14) . .
O37 Mo12 Mo11 128.66(14) . .
O41 Zn1 O6 118.6(2) . .
O41 Zn1 O9 105.8(2) . .
O6 Zn1 O9 111.24(18) . .
O41 Zn1 O7 107.5(2) . .
O6 Zn1 O7 110.77(19) . .
O9 Zn1 O7 101.43(19) . .
O1 Zn2 O8 112.01(18) . .
O1 Zn2 O4 111.9(2) . .
O8 Zn2 O4 100.7(2) . .
O1 Zn2 N1 112.0(2) . .
O8 Zn2 N1 111.6(2) . .
O4 Zn2 N1 108.1(2) . .
O3 Zn3 O11 112.01(19) . .
O3 Zn3 O5 114.1(2) . .
O11 Zn3 O5 100.7(2) . .
O3 Zn3 N3 108.3(2) . .
O11 Zn3 N3 119.5(2) . .
O5 Zn3 N3 101.8(2) . .
O43 Zn4 O19 115.5(2) 4_566 .
O43 Zn4 O16 109.2(2) 4_566 .
O19 Zn4 O16 111.5(2) . .
O43 Zn4 O2 111.3(2) 4_566 .
O19 Zn4 O2 107.7(2) . .
O16 Zn4 O2 100.6(2) . .
O24 P1 O12 111.1(3) . .
O24 P1 O13 108.8(3) . .
O12 P1 O13 108.7(2) . .
O24 P1 O14 109.1(2) . .
O12 P1 O14 108.7(3) . .
O13 P1 O14 110.6(3) . .
Zn2 O1 Mo2 123.5(2) . .
Zn2 O1 Mo6 123.5(2) . .
Mo2 O1 Mo6 105.8(2) . .
Mo10 O2 Mo9 84.3(2) . .
Mo10 O2 Zn4 131.3(2) . .
Mo9 O2 Zn4 136.8(3) . .
Zn3 O3 Mo2 122.0(3) . .
Zn3 O3 Mo6 124.3(2) . .
Mo2 O3 Mo6 105.6(2) . .
Mo10 O4 Mo9 84.1(2) . .
Mo10 O4 Zn2 136.2(2) . .
Mo9 O4 Zn2 128.6(2) . .
Mo11 O5 Mo12 84.2(2) . .
Mo11 O5 Zn3 127.5(3) . .
Mo12 O5 Zn3 137.1(3) . .
Zn1 O6 Mo5 124.2(2) . .
Zn1 O6 Mo4 123.6(2) . .
Mo5 O6 Mo4 104.8(2) . .
Mo7 O7 Mo8 85.02(17) . .
Mo7 O7 Zn1 137.0(2) . .
Mo8 O7 Zn1 129.9(2) . .
Mo1 O8 Zn2 128.5(2) . .
Mo1 O8 Mo3 84.39(18) . .
Zn2 O8 Mo3 136.3(3) . .
Mo1 O9 Mo3 85.35(18) . .
Mo1 O9 Zn1 137.1(2) . .
Mo3 O9 Zn1 129.1(2) . .
Mo6 O10 Mo1 128.4(3) . .
Zn3 O11 Mo8 135.1(3) . .
Zn3 O11 Mo7 127.7(3) . .
Mo8 O11 Mo7 84.14(18) . .
P1 O12 Mo10 127.8(2) . .
Mo6 O15 Mo7 126.2(2) . .
Mo12 O16 Mo11 84.6(2) . .
Mo12 O16 Zn4 130.0(3) . .
Mo11 O16 Zn4 138.1(3) . .
Mo2 O17 Mo11 128.1(2) . .
Zn4 O19 Mo4 121.8(2) . .
Zn4 O19 Mo5 126.1(2) . .
Mo4 O19 Mo5 105.1(2) . .
Mo11 O26 Mo9 121.3(2) . .
Mo1 O27 Mo7 121.4(2) . .
Mo10 O28 Mo3 126.1(2) . .
Mo5 O31 Mo3 127.5(2) . .
Mo8 O32 Mo12 128.9(2) . .
Mo2 O34 Mo9 127.0(3) . .
Mo4 O36 Mo8 127.0(2) . .
Mo4 O37 Mo12 127.2(3) . .
Mo5 O40 Mo10 126.6(3) . .
C7 O41 Zn1 118.2(4) . .
C8 O43 Zn4 112.6(5) . 4_565
C2 C1 C6 120.7(7) . .
C2 C1 H1 119.6 . .
C6 C1 H1 119.6 . .
C3 C2 C1 120.0(7) . .
C3 C2 C7 120.0(7) . .
C1 C2 C7 119.9(7) . .
C2 C3 C4 121.0(8) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 118.5(8) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 120.3(7) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C1 C6 C5 119.4(8) . .
C1 C6 C8 119.0(7) . .
C5 C6 C8 121.5(7) . .
O42 C7 O41 126.3(6) . .
O42 C7 C2 120.0(7) . .
O41 C7 C2 113.8(7) . .
O44 C8 O43 124.8(8) . .
O44 C8 C6 118.8(7) . .
O43 C8 C6 116.4(7) . .
C15 N1 C9 105.6(7) . .
C15 N1 Zn2 125.0(6) . .
C9 N1 Zn2 128.4(5) . .
C15 N2 C14 107.7(7) . .
C15 N2 H2 126.2 . .
C14 N2 H2 126.2 . .
C10 C9 C14 121.0(11) . .
C10 C9 N1 130.4(10) . .
C14 C9 N1 108.6(8) . .
C9 C10 C11 118.5(14) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
C10 C11 C12 119.2(15) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 122.0(17) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 115.0(13) . .
C12 C13 H13 122.5 . .
C14 C13 H13 122.5 . .
C9 C14 N2 105.6(8) . .
C9 C14 C13 124.2(10) . .
N2 C14 C13 130.2(10) . .
N1 C15 N2 112.5(8) . .
N1 C15 H15 123.8 . .
N2 C15 H15 123.8 . .
C22 N3 C21 106.1(7) . .
C22 N3 Zn3 125.3(6) . .
C21 N3 Zn3 127.8(5) . .
C22 N4 C16 109.4(8) . .
C22 N4 H4A 125.3 . .
C16 N4 H4A 125.3 . .
N4 C16 C17 133.8(12) . .
N4 C16 C21 104.8(8) . .
C17 C16 C21 121.4(13) . .
C16 C17 C18 116.4(17) . .
C16 C17 H17 121.8 . .
C18 C17 H17 121.8 . .
C19 C18 C17 121.7(18) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 126(2) . .
C18 C19 H19 117.2 . .
C20 C19 H19 117.2 . .
C21 C20 C19 113.3(15) . .
C21 C20 H20 123.3 . .
C19 C20 H20 123.3 . .
N3 C21 C16 108.6(8) . .
N3 C21 C20 130.2(8) . .
C16 C21 C20 121.2(9) . .
N3 C22 N4 111.1(9) . .
N3 C22 H22 124.5 . .
N4 C22 H22 124.5 . .
C9A N1A C13A 111.0(9) . .
C9A N1A C1A 107.2(9) . .
C13A N1A C1A 108.9(9) . .
C9A N1A C5A 111.4(9) . .
C13A N1A C5A 107.9(8) . .
C1A N1A C5A 110.5(10) . .
C2A C1A N1A 118.0(13) . .
C2A C1A H1A1 107.8 . .
N1A C1A H1A1 107.8 . .
C2A C1A H1A2 107.8 . .
N1A C1A H1A2 107.8 . .
H1A1 C1A H1A2 107.2 . .
C3A C2A C1A 111.5(14) . .
C3A C2A H2A1 109.3 . .
C1A C2A H2A1 109.3 . .
C3A C2A H2A2 109.3 . .
C1A C2A H2A2 109.3 . .
H2A1 C2A H2A2 108.0 . .
C4A C3A C2A 119.2(19) . .
C4A C3A H3A1 107.5 . .
C2A C3A H3A1 107.5 . .
C4A C3A H3A2 107.5 . .
C2A C3A H3A2 107.5 . .
H3A1 C3A H3A2 107.0 . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C6A C5A N1A 117.8(10) . .
C6A C5A H5A1 107.9 . .
N1A C5A H5A1 107.9 . .
C6A C5A H5A2 107.9 . .
N1A C5A H5A2 107.9 . .
H5A1 C5A H5A2 107.2 . .
C5A C6A C7A 114.7(13) . .
C5A C6A H6A1 108.6 . .
C7A C6A H6A1 108.6 . .
C5A C6A H6A2 108.6 . .
C7A C6A H6A2 108.6 . .
H6A1 C6A H6A2 107.6 . .
C8A C7A C6A 113.5(17) . .
C8A C7A H7A1 108.9 . .
C6A C7A H7A1 108.9 . .
C8A C7A H7A2 108.9 . .
C6A C7A H7A2 108.9 . .
H7A1 C7A H7A2 107.7 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N1A C9A C10A 117.3(10) . .
N1A C9A H9A1 108.0 . .
C10A C9A H9A1 108.0 . .
N1A C9A H9A2 108.0 . .
C10A C9A H9A2 108.0 . .
H9A1 C9A H9A2 107.2 . .
C9A C10A C11A 109.7(12) . .
C9A C10A H10A 109.7 . .
C11A C10A H10A 109.7 . .
C9A C10A H10B 109.7 . .
C11A C10A H10B 109.7 . .
H10A C10A H10B 108.2 . .
C12A C11A C10A 106.6(16) . .
C12A C11A H11A 110.4 . .
C10A C11A H11A 110.4 . .
C12A C11A H11B 110.4 . .
C10A C11A H11B 110.4 . .
H11A C11A H11B 108.6 . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
N1A C13A C14A 117.3(8) . .
N1A C13A H13A 108.0 . .
C14A C13A H13A 108.0 . .
N1A C13A H13B 108.0 . .
C14A C13A H13B 108.0 . .
H13A C13A H13B 107.2 . .
C13A C14A C15A 110.8(9) . .
C13A C14A H14A 109.5 . .
C15A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
C15A C14A H14B 109.5 . .
H14A C14A H14B 108.1 . .
C16A C15A C14A 110.3(12) . .
C16A C15A H15A 109.6 . .
C14A C15A H15A 109.6 . .
C16A C15A H15B 109.6 . .
C14A C15A H15B 109.6 . .
H15A C15A H15B 108.1 . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C5B N1B C1B 109.8(13) . .
C5B N1B C9B 102.3(12) . .
C1B N1B C9B 109.9(11) . .
C5B N1B C13B 106.1(10) . .
C1B N1B C13B 118.6(11) . .
C9B N1B C13B 108.7(12) . .
C2B C1B N1B 138.9(16) . .
C2B C1B H1B1 102.4 . .
N1B C1B H1B1 102.4 . .
C2B C1B H1B2 102.4 . .
N1B C1B H1B2 102.4 . .
H1B1 C1B H1B2 104.9 . .
C1B C2B C3B 134(2) . .
C1B C2B H2B1 103.8 . .
C3B C2B H2B1 103.8 . .
C1B C2B H2B2 103.8 . .
C3B C2B H2B2 103.8 . .
H2B1 C2B H2B2 105.4 . .
C4B C3B C2B 117(2) . .
C4B C3B H3B1 108.0 . .
C2B C3B H3B1 108.0 . .
C4B C3B H3B2 108.0 . .
C2B C3B H3B2 108.0 . .
H3B1 C3B H3B2 107.2 . .
C3B C4B H4B1 109.5 . .
C3B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
C3B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C6B C5B N1B 144(2) . .
C6B C5B H5B1 100.9 . .
N1B C5B H5B1 100.9 . .
C6B C5B H5B2 100.9 . .
N1B C5B H5B2 100.9 . .
H5B1 C5B H5B2 104.4 . .
C5B C6B C7B 138(2) . .
C5B C6B H6B1 102.7 . .
C7B C6B H6B1 102.7 . .
C5B C6B H6B2 102.7 . .
C7B C6B H6B2 102.7 . .
H6B1 C6B H6B2 105.0 . .
C8B C7B C6B 112.0(18) . .
C8B C7B H7B1 109.2 . .
C6B C7B H7B1 109.2 . .
C8B C7B H7B2 109.2 . .
C6B C7B H7B2 109.2 . .
H7B1 C7B H7B2 107.9 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C10B C9B N1B 117.1(19) . .
C10B C9B H9B1 108.0 . .
N1B C9B H9B1 108.0 . .
C10B C9B H9B2 108.0 . .
N1B C9B H9B2 108.0 . .
H9B1 C9B H9B2 107.3 . .
C9B C10B C11B 111.6(18) . .
C9B C10B H10C 109.3 . .
C11B C10B H10C 109.3 . .
C9B C10B H10D 109.3 . .
C11B C10B H10D 109.3 . .
H10C C10B H10D 108.0 . .
C12B C11B C10B 111.7(15) . .
C12B C11B H11C 109.3 . .
C10B C11B H11C 109.3 . .
C12B C11B H11D 109.3 . .
C10B C11B H11D 109.3 . .
H11C C11B H11D 107.9 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C14B C13B N1B 115.2(16) . .
C14B C13B H13C 108.5 . .
N1B C13B H13C 108.5 . .
C14B C13B H13D 108.5 . .
N1B C13B H13D 108.5 . .
H13C C13B H13D 107.5 . .
C13B C14B C15B 112.0(15) . .
C13B C14B H14C 109.2 . .
C15B C14B H14C 109.2 . .
C13B C14B H14D 109.2 . .
C15B C14B H14D 109.2 . .
H14C C14B H14D 107.9 . .
C16B C15B C14B 98.6(15) . .
C16B C15B H15C 112.1 . .
C14B C15B H15C 112.1 . .
C16B C15B H15D 112.1 . .
C14B C15B H15D 112.1 . .
H15C C15B H15D 109.7 . .
C15B C16B H16D 109.5 . .
C15B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C1C N1C C13C 114.0(12) . .
C1C N1C C5C 111.9(11) . .
C13C N1C C5C 104.5(11) . .
C1C N1C C9C 103.1(9) . .
C13C N1C C9C 113.3(12) . .
C5C N1C C9C 110.2(12) . .
N1C C1C C2C 113.2(11) . .
N1C C1C H1C1 108.9 . .
C2C C1C H1C1 108.9 . .
N1C C1C H1C2 108.9 . .
C2C C1C H1C2 108.9 . .
H1C1 C1C H1C2 107.7 . .
C3C C2C C1C 112.7(15) . .
C3C C2C H2C1 109.0 . .
C1C C2C H2C1 109.0 . .
C3C C2C H2C2 109.0 . .
C1C C2C H2C2 109.0 . .
H2C1 C2C H2C2 107.8 . .
C2C C3C C4C 110(2) . .
C2C C3C H3C1 109.7 . .
C4C C3C H3C1 109.7 . .
C2C C3C H3C2 109.7 . .
C4C C3C H3C2 109.7 . .
H3C1 C3C H3C2 108.2 . .
C3C C4C H4C1 109.5 . .
C3C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
C3C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
N1C C5C C6C 118.0(12) . .
N1C C5C H5C1 107.8 . .
C6C C5C H5C1 107.8 . .
N1C C5C H5C2 107.8 . .
C6C C5C H5C2 107.8 . .
H5C1 C5C H5C2 107.1 . .
C5C C6C C7C 96.2(14) . .
C5C C6C H6C1 112.5 . .
C7C C6C H6C1 112.5 . .
C5C C6C H6C2 112.5 . .
C7C C6C H6C2 112.5 . .
H6C1 C6C H6C2 110.0 . .
C8C C7C C6C 97.0(16) . .
C8C C7C H7C1 112.4 . .
C6C C7C H7C1 112.4 . .
C8C C7C H7C2 112.4 . .
C6C C7C H7C2 112.4 . .
H7C1 C7C H7C2 109.9 . .
C7C C8C H8C1 109.5 . .
C7C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C7C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C10C C9C N1C 114.7(13) . .
C10C C9C H9C1 108.6 . .
N1C C9C H9C1 108.6 . .
C10C C9C H9C2 108.6 . .
N1C C9C H9C2 108.6 . .
H9C1 C9C H9C2 107.6 . .
C9C C10C C11C 112.0(16) . .
C9C C10C H10E 109.2 . .
C11C C10C H10E 109.2 . .
C9C C10C H10F 109.2 . .
C11C C10C H10F 109.2 . .
H10E C10C H10F 107.9 . .
C12C C11C C10C 108.3(19) . .
C12C C11C H11E 110.0 . .
C10C C11C H11E 110.0 . .
C12C C11C H11F 110.0 . .
C10C C11C H11F 110.0 . .
H11E C11C H11F 108.4 . .
C11C C12C H12G 109.5 . .
C11C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
C11C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
C14C C13C N1C 110.3(16) . .
C14C C13C H13E 109.6 . .
N1C C13C H13E 109.6 . .
C14C C13C H13F 109.6 . .
N1C C13C H13F 109.6 . .
H13E C13C H13F 108.1 . .
C13C C14C C15C 119(2) . .
C13C C14C H14E 107.7 . .
C15C C14C H14E 107.7 . .
C13C C14C H14F 107.6 . .
C15C C14C H14F 107.7 . .
H14E C14C H14F 107.1 . .
C16C C15C C14C 126(3) . .
C16C C15C H15E 105.9 . .
C14C C15C H15E 105.9 . .
C16C C15C H15F 105.9 . .
C14C C15C H15F 105.9 . .
H15E C15C H15F 106.2 . .
C15C C16C H16G 109.5 . .
C15C C16C H16H 109.5 . .
H16G C16C H16H 109.5 . .
C15C C16C H16I 109.5 . .
H16G C16C H16I 109.5 . .
H16H C16C H16I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O23 1.683(5) .
Mo1 O9 1.958(5) .
Mo1 O8 1.970(5) .
Mo1 O10 2.029(5) .
Mo1 O27 2.074(4) .
Mo1 Mo3 2.6582(17) .
Mo2 O21 1.697(5) .
Mo2 O17 1.836(5) .
Mo2 O34 1.837(5) .
Mo2 O3 2.011(4) .
Mo2 O1 2.019(5) .
Mo3 O29 1.680(5) .
Mo3 O9 1.963(4) .
Mo3 O28 1.979(5) .
Mo3 O8 1.987(5) .
Mo3 O31 2.038(5) .
Mo4 O33 1.709(5) .
Mo4 O36 1.829(5) .
Mo4 O37 1.837(5) .
Mo4 O19 2.014(5) .
Mo4 O6 2.023(4) .
Mo4 Mo5 3.200(2) .
Mo5 O20 1.700(5) .
Mo5 O40 1.822(5) .
Mo5 O31 1.838(5) .
Mo5 O19 2.015(5) .
Mo5 O6 2.017(4) .
Mo6 O30 1.702(5) .
Mo6 O10 1.815(5) .
Mo6 O15 1.822(5) .
Mo6 O1 2.023(4) .
Mo6 O3 2.036(5) .
Mo7 O22 1.679(5) .
Mo7 O7 1.963(5) .
Mo7 O11 1.988(5) .
Mo7 O15 2.022(5) .
Mo7 O27 2.083(4) .
Mo7 Mo8 2.6618(16) .
Mo8 O25 1.680(5) .
Mo8 O32 1.932(5) .
Mo8 O7 1.976(4) .
Mo8 O11 1.985(5) .
Mo8 O36 2.046(5) .
Mo9 O39 1.680(5) .
Mo9 O2 1.974(5) .
Mo9 O4 1.981(5) .
Mo9 O34 2.025(5) .
Mo9 O26 2.085(5) .
Mo9 Mo10 2.6506(15) .
Mo10 O18 1.675(5) .
Mo10 O28 1.958(5) .
Mo10 O2 1.974(5) .
Mo10 O4 1.975(5) .
Mo10 O40 2.030(5) .
Mo10 O12 2.519(4) .
Mo11 O35 1.691(5) .
Mo11 O16 1.974(5) .
Mo11 O5 1.977(5) .
Mo11 O17 2.028(5) .
Mo11 O26 2.072(5) .
Mo11 Mo12 2.6502(17) .
Mo12 O38 1.694(5) .
Mo12 O32 1.934(5) .
Mo12 O16 1.961(5) .
Mo12 O5 1.978(5) .
Mo12 O37 2.042(5) .
Zn1 O41 1.937(5) .
Zn1 O6 1.960(5) .
Zn1 O9 1.989(5) .
Zn1 O7 1.997(5) .
Zn2 O1 1.949(5) .
Zn2 O8 1.982(5) .
Zn2 O4 1.982(5) .
Zn2 N1 1.995(7) .
Zn3 O3 1.945(5) .
Zn3 O11 1.971(5) .
Zn3 O5 1.978(5) .
Zn3 N3 2.007(6) .
Zn4 O43 1.942(6) 4_566
Zn4 O19 1.963(5) .
Zn4 O16 1.994(5) .
Zn4 O2 1.998(5) .
P1 O24 1.546(5) .
P1 O12 1.556(5) .
P1 O13 1.560(5) .
P1 O14 1.576(5) .
O41 C7 1.297(9) .
O42 C7 1.243(9) .
O43 C8 1.292(9) .
O43 Zn4 1.942(6) 4_565
O44 C8 1.240(10) .
C1 C2 1.391(10) .
C1 C6 1.394(10) .
C1 H1 0.9300 .
C2 C3 1.372(11) .
C2 C7 1.506(9) .
C3 C4 1.406(11) .
C3 H3 0.9300 .
C4 C5 1.414(12) .
C4 H4 0.9300 .
C5 C6 1.395(11) .
C5 H5 0.9300 .
C6 C8 1.516(11) .
N1 C15 1.309(9) .
N1 C9 1.396(11) .
N2 C15 1.328(10) .
N2 C14 1.382(11) .
N2 H2 0.8600 .
C9 C10 1.350(15) .
C9 C14 1.375(12) .
C10 C11 1.40(2) .
C10 H10 0.9300 .
C11 C12 1.43(2) .
C11 H11 0.9300 .
C12 C13 1.380(19) .
C12 H12 0.9300 .
C13 C14 1.390(16) .
C13 H13 0.9300 .
C15 H15 0.9300 .
N3 C22 1.327(10) .
N3 C21 1.388(10) .
N4 C22 1.342(11) .
N4 C16 1.363(13) .
N4 H4A 0.8600 .
C16 C17 1.409(16) .
C16 C21 1.410(12) .
C17 C18 1.40(3) .
C17 H17 0.9300 .
C18 C19 1.30(4) .
C18 H18 0.9300 .
C19 C20 1.43(2) .
C19 H19 0.9300 .
C20 C21 1.416(13) .
C20 H20 0.9300 .
C22 H22 0.9300 .
N1A C9A 1.499(13) .
N1A C13A 1.501(13) .
N1A C1A 1.531(15) .
N1A C5A 1.544(13) .
C1A C2A 1.498(18) .
C1A H1A1 0.9700 .
C1A H1A2 0.9700 .
C2A C3A 1.474(19) .
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
C3A C4A 1.43(2) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C4A H4A1 0.9600 .
C4A H4A2 0.9600 .
C4A H4A3 0.9600 .
C5A C6A 1.511(16) .
C5A H5A1 0.9700 .
C5A H5A2 0.9700 .
C6A C7A 1.525(15) .
C6A H6A1 0.9700 .
C6A H6A2 0.9700 .
C7A C8A 1.465(16) .
C7A H7A1 0.9700 .
C7A H7A2 0.9700 .
C8A H8A1 0.9600 .
C8A H8A2 0.9600 .
C8A H8A3 0.9600 .
C9A C10A 1.536(16) .
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
C10A C11A 1.54(2) .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C11A C12A 1.41(2) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C13A C14A 1.508(14) .
C13A H13A 0.9700 .
C13A H13B 0.9700 .
C14A C15A 1.517(14) .
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C15A C16A 1.454(17) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
N1B C5B 1.420(17) .
N1B C1B 1.430(14) .
N1B C9B 1.52(2) .
N1B C13B 1.614(16) .
C1B C2B 1.336(14) .
C1B H1B1 0.9700 .
C1B H1B2 0.9700 .
C2B C3B 1.43(2) .
C2B H2B1 0.9700 .
C2B H2B2 0.9700 .
C3B C4B 1.379(16) .
C3B H3B1 0.9700 .
C3B H3B2 0.9700 .
C4B H4B1 0.9600 .
C4B H4B2 0.9600 .
C4B H4B3 0.9600 .
C5B C6B 1.349(14) .
C5B H5B1 0.9700 .
C5B H5B2 0.9700 .
C6B C7B 1.41(2) .
C6B H6B1 0.9700 .
C6B H6B2 0.9700 .
C7B C8B 1.39(2) .
C7B H7B1 0.9700 .
C7B H7B2 0.9700 .
C8B H8B1 0.9600 .
C8B H8B2 0.9600 .
C8B H8B3 0.9600 .
C9B C10B 1.352(15) .
C9B H9B1 0.9700 .
C9B H9B2 0.9700 .
C10B C11B 1.63(2) .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11B C12B 1.55(2) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C13B C14B 1.376(15) .
C13B H13C 0.9700 .
C13B H13D 0.9700 .
C14B C15B 1.57(3) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B C16B 1.49(2) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
N1C C1C 1.507(13) .
N1C C13C 1.54(2) .
N1C C5C 1.550(18) .
N1C C9C 1.566(17) .
C1C C2C 1.524(19) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C C3C 1.52(2) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C C4C 1.60(3) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4C H4C1 0.9600 .
C4C H4C2 0.9600 .
C4C H4C3 0.9600 .
C5C C6C 1.56(2) .
C5C H5C1 0.9700 .
C5C H5C2 0.9700 .
C6C C7C 1.64(2) .
C6C H6C1 0.9700 .
C6C H6C2 0.9700 .
C7C C8C 1.397(15) .
C7C H7C1 0.9700 .
C7C H7C2 0.9700 .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C9C C10C 1.53(2) .
C9C H9C1 0.9700 .
C9C H9C2 0.9700 .
C10C C11C 1.56(2) .
C10C H10E 0.9700 .
C10C H10F 0.9700 .
C11C C12C 1.417(16) .
C11C H11E 0.9700 .
C11C H11F 0.9700 .
C12C H12G 0.9600 .
C12C H12H 0.9600 .
C12C H12I 0.9600 .
C13C C14C 1.46(3) .
C13C H13E 0.9700 .
C13C H13F 0.9700 .
C14C C15C 1.518(17) .
C14C H14E 0.9700 .
C14C H14F 0.9700 .
C15C C16C 1.326(16) .
C15C H15E 0.9700 .
C15C H15F 0.9700 .
C16C H16G 0.9600 .
C16C H16H 0.9600 .
C16C H16I 0.9600 .
