#------------------------------------------------------------------------------
#$Date: 2019-09-13 09:51:42 +0300 (Fri, 13 Sep 2019) $
#$Revision: 218252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/38/7233822.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_7233822
loop_
_publ_author_name
'Hao Miao'
'Hong-Xiang Wan'
'Ming Liu'
'Yu Zhang'
'Xiao Xu'
'Wei-Wei Ju'
'Dun-ru Zhu'
'Yan Xu'
_publ_section_title
;
 Two novel organic-inorganic hybrid molybdenum(v) cobalt/nickel phosphate
 compounds based on isolated nanosized Mo/Co(Ni)/P cluster wheels
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6554
_journal_page_last               6560
_journal_paper_doi               10.1039/C4TC00944D
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C98 H167 Mo16 N28 Ni17 O143 P22'
_chemical_formula_weight         7240.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.6031(18)
_cell_length_b                   21.8327(19)
_cell_length_c                   25.821(2)
_cell_measurement_reflns_used    7015
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.19
_cell_volume                     11054.9(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω 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  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79579
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7146
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.875
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1510
_refine_ls_number_reflns         20506
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                11900
_reflns_number_total             20506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        11055.0(17)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7233822
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.29882(3) -0.06944(3) 0.41083(2) 0.02643(17) Uani 1 1 d . . .
Mo2 Mo 1.03201(3) -0.18948(3) 0.36828(2) 0.02302(16) Uani 1 1 d . . .
Mo3 Mo 1.14310(3) -0.20655(3) 0.34229(2) 0.02447(16) Uani 1 1 d . . .
Mo4 Mo 0.80272(3) 0.02260(3) 0.29943(2) 0.02501(17) Uani 1 1 d . . .
Mo5 Mo 1.02855(3) 0.22586(3) 0.39847(2) 0.02602(16) Uani 1 1 d . . .
Mo6 Mo 1.26236(3) 0.01301(3) 0.46883(2) 0.02510(16) Uani 1 1 d . . .
Mo7 Mo 0.79294(3) 0.11707(3) 0.23597(2) 0.02825(17) Uani 1 1 d . . .
Mo8 Mo 0.94651(3) 0.25515(3) 0.30334(3) 0.03034(17) Uani 1 1 d . . .
Ni1 Ni 1.06015(4) -0.06831(4) 0.27590(3) 0.0246(2) Uani 1 1 d . . .
Ni2 Ni 1.16314(4) 0.02330(4) 0.32116(3) 0.0259(2) Uani 1 1 d . . .
Ni3 Ni 1.29281(4) -0.13945(4) 0.53799(3) 0.0269(2) Uani 1 1 d . . .
Ni4 Ni 1.17156(4) -0.24845(4) 0.48438(4) 0.0265(2) Uani 1 1 d . . .
Ni5 Ni 0.95040(4) 0.03369(4) 0.24602(3) 0.0268(2) Uani 1 1 d . . .
Ni6 Ni 0.73273(5) 0.15952(5) 0.34894(3) 0.0294(3) Uani 1 1 d . . .
Ni7 Ni 0.85423(5) 0.26839(4) 0.40227(4) 0.0286(3) Uani 1 1 d . . .
Ni8 Ni 1.05387(4) 0.12493(4) 0.29050(3) 0.0268(2) Uani 1 1 d . . .
P1 P 0.91306(9) -0.08898(9) 0.29888(7) 0.0237(5) Uani 1 1 d . . .
P2 P 0.98711(9) 0.24707(9) 0.51578(7) 0.0252(5) Uani 1 1 d . . .
P3 P 1.13165(9) -0.06866(10) 0.40204(8) 0.0305(5) Uani 1 1 d . . .
P4 P 1.21524(9) -0.10434(10) 0.28246(7) 0.0288(5) Uani 1 1 d . . .
P5 P 1.27371(9) -0.01646(9) 0.60212(7) 0.0269(5) Uani 1 1 d . . .
P6 P 1.16460(9) 0.13515(9) 0.40933(7) 0.0263(5) Uani 1 1 d . . .
P7 P 0.89197(10) 0.13707(10) 0.36599(8) 0.0335(6) Uani 1 1 d . . .
P8 P 1.29571(9) -0.27400(9) 0.58446(7) 0.0280(5) Uani 1 1 d . . .
P9 P 0.91925(10) 0.16867(10) 0.19425(8) 0.0347(6) Uani 1 1 d . . .
P10 P 0.77588(10) 0.26296(10) 0.26819(8) 0.0354(6) Uani 1 1 d . . .
P11 P 1.29337(9) -0.21716(9) 0.43423(7) 0.0265(5) Uani 1 1 d . . .
Ni9 Ni 0.5000 0.5000 0.0000 0.0222(3) Uani 1 2 d S . .
O1 O 0.9362(2) 0.2617(2) 0.37524(18) 0.0293(13) Uani 1 1 d . . .
O2 O 1.1209(2) -0.2234(2) 0.40921(17) 0.0259(13) Uani 1 1 d . . .
O3 O 1.2427(2) 0.0048(2) 0.38933(17) 0.0242(12) Uani 1 1 d . . .
O4 O 1.0655(2) -0.1520(2) 0.31168(17) 0.0233(12) Uani 1 1 d . . .
O5 O 0.9965(2) 0.2000(2) 0.56101(18) 0.0311(14) Uani 1 1 d . . .
O6 O 1.1598(2) -0.0561(2) 0.27776(17) 0.0266(13) Uani 1 1 d . . .
O7 O 0.8480(2) 0.2848(2) 0.27308(19) 0.0376(15) Uani 1 1 d . . .
O8 O 1.3293(2) -0.1603(2) 0.42367(18) 0.0299(13) Uani 1 1 d . . .
O9 O 1.2917(2) -0.0720(2) 0.48410(18) 0.0284(13) Uani 1 1 d . . .
O10 O 0.7703(2) 0.2516(2) 0.32627(19) 0.0379(15) Uani 1 1 d . . .
O11 O 0.9620(2) -0.0529(2) 0.27712(17) 0.0256(13) Uani 1 1 d . . .
O12 O 1.1866(2) -0.1125(2) 0.39120(18) 0.0309(14) Uani 1 1 d . . .
O13 O 0.9123(2) 0.2599(2) 0.48524(17) 0.0257(13) Uani 1 1 d . . .
O14 O 1.0983(2) -0.0262(2) 0.35137(16) 0.0238(13) Uani 1 1 d . . .
O15 O 1.0632(2) 0.0317(2) 0.25750(17) 0.0242(13) Uani 1 1 d . . .
O16 O 0.9882(2) -0.2516(2) 0.33770(19) 0.0317(14) Uani 1 1 d . . .
O17 O 0.9493(2) -0.1320(2) 0.34420(19) 0.0333(14) Uani 1 1 d . . .
O18 O 0.8558(2) 0.0476(2) 0.25207(18) 0.0274(13) Uani 1 1 d . . .
O19 O 1.2393(2) -0.2398(2) 0.38285(17) 0.0284(13) Uani 1 1 d . . .
O20 O 1.2523(2) 0.0138(2) 0.54655(18) 0.0315(14) Uani 1 1 d . . .
O21 O 1.2783(2) -0.0887(2) 0.33002(18) 0.0333(14) Uani 1 1 d . . .
O22 O 1.1881(2) -0.1682(2) 0.28926(17) 0.0286(13) Uani 1 1 d . . .
O23 O 1.2629(2) -0.2084(2) 0.48062(17) 0.0266(13) Uani 1 1 d . . .
O24 O 1.3405(2) -0.2984(2) 0.55305(18) 0.0311(14) Uani 1 1 d . . .
O25 O 0.9281(3) 0.1777(3) 0.13847(19) 0.0463(17) Uani 1 1 d . . .
O26 O 1.3466(2) 0.0091(2) 0.6356(2) 0.0414(16) Uani 1 1 d . . .
O27 O 1.2818(2) -0.0855(2) 0.59987(18) 0.0317(14) Uani 1 1 d . . .
O28 O 1.0226(2) 0.1979(2) 0.32478(17) 0.0266(13) Uani 1 1 d . . .
O29 O 0.9681(2) 0.1440(2) 0.39932(19) 0.0335(14) Uani 1 1 d . . .
O30 O 1.3484(2) -0.2694(2) 0.45418(19) 0.0363(15) Uani 1 1 d . . .
O31 O 0.8679(3) -0.1233(3) 0.24938(19) 0.0439(16) Uani 1 1 d . . .
O32 O 0.7390(2) -0.0187(2) 0.25877(19) 0.0368(15) Uani 1 1 d . . .
O33 O 1.2142(3) 0.1870(3) 0.4064(2) 0.0555(18) Uani 1 1 d . . .
O34 O 0.7606(2) 0.1035(2) 0.29850(18) 0.0299(14) Uani 1 1 d . . .
O35 O 1.1405(2) 0.1039(2) 0.35296(17) 0.0293(13) Uani 1 1 d . . .
O36 O 1.1627(2) -0.0287(2) 0.45218(17) 0.0281(13) Uani 1 1 d . . .
O37 O 1.3045(2) -0.2053(2) 0.59674(17) 0.0274(13) Uani 1 1 d . . .
O38 O 1.0263(2) 0.2264(2) 0.47863(18) 0.0326(14) Uani 1 1 d . . .
O39 O 1.0757(2) -0.1074(2) 0.41528(18) 0.0295(14) Uani 1 1 d . . .
O40 O 0.9345(3) 0.2289(2) 0.22436(19) 0.0382(15) Uani 1 1 d . . .
O41 O 1.2238(2) 0.0015(2) 0.63119(19) 0.0342(14) Uani 1 1 d . . .
O42 O 0.8802(2) 0.0675(2) 0.36344(17) 0.0279(13) Uani 1 1 d . . .
O43 O 0.7264(3) 0.3124(3) 0.2401(2) 0.0489(17) Uani 1 1 d . . .
O44 O 0.9676(2) 0.1201(2) 0.22649(18) 0.0307(14) Uani 1 1 d . . .
O45 O 1.2184(2) -0.2839(2) 0.55798(17) 0.0284(13) Uani 1 1 d . . .
O46 O 1.2382(3) -0.1048(2) 0.23161(19) 0.0394(15) Uani 1 1 d . . .
O47 O 1.3187(2) -0.3092(2) 0.64101(18) 0.0351(15) Uani 1 1 d . . .
O48 O 0.8709(2) -0.0481(2) 0.32442(19) 0.0335(14) Uani 1 1 d . . .
O49 O 1.1755(2) -0.1538(2) 0.51297(18) 0.0292(13) Uani 1 1 d . . .
O50 O 1.1204(2) -0.2707(2) 0.30617(19) 0.0344(14) Uani 1 1 d . . .
O51 O 1.3361(2) 0.0517(2) 0.4876(2) 0.0378(15) Uani 1 1 d . . .
O52 O 1.2016(2) 0.0910(2) 0.45413(18) 0.0343(15) Uani 1 1 d . . .
O53 O 0.8430(2) 0.1699(2) 0.39398(18) 0.0301(14) Uani 1 1 d . . .
O54 O 0.8456(2) 0.1491(2) 0.18692(18) 0.0358(15) Uani 1 1 d . . .
O55 O 1.0173(3) 0.3094(2) 0.5419(2) 0.0416(16) Uani 1 1 d . . .
O56 O 0.9820(3) 0.3225(2) 0.2967(2) 0.0446(16) Uani 1 1 d . . .
O57 O 0.8838(2) 0.1620(2) 0.30739(17) 0.0285(13) Uani 1 1 d . . .
O58 O 1.3782(2) -0.0434(3) 0.4196(2) 0.0392(15) Uani 1 1 d . . .
O59 O 1.1056(2) 0.1612(2) 0.42614(18) 0.0352(15) Uani 1 1 d . . .
O60 O 0.7589(2) 0.2042(2) 0.23475(19) 0.0362(15) Uani 1 1 d . . .
O61 O 0.7269(2) 0.0928(2) 0.18436(18) 0.0362(15) Uani 1 1 d . . .
O62 O 1.0027(2) 0.0642(2) 0.32756(18) 0.0309(13) Uani 1 1 d . . .
O63 O 1.0792(2) 0.2880(2) 0.4075(2) 0.0390(15) Uani 1 1 d . . .
C1 C 1.1087(5) -0.3574(4) 0.4182(4) 0.059(3) Uani 1 1 d . . .
H1A H 1.0717 -0.3307 0.4084 0.071 Uiso 1 1 calc R . .
C2 C 1.0995(6) -0.4153(5) 0.3967(4) 0.094(5) Uani 1 1 d . . .
H2A H 1.0572 -0.4275 0.3737 0.112 Uiso 1 1 calc R . .
C3 C 1.1546(6) -0.4557(6) 0.4100(5) 0.109(4) Uani 1 1 d U . .
H3A H 1.1503 -0.4959 0.3975 0.130 Uiso 1 1 calc R . .
C4 C 1.2127(6) -0.4338(6) 0.4409(5) 0.106(4) Uani 1 1 d U . .
H4A H 1.2513 -0.4585 0.4480 0.127 Uiso 1 1 calc R . .
C5 C 1.2198(5) -0.3749(4) 0.4639(4) 0.073(4) Uani 1 1 d . . .
H5A H 1.2615 -0.3626 0.4876 0.087 Uiso 1 1 calc R . .
C6 C 1.1390(5) 0.2276(4) 0.2768(3) 0.052(3) Uani 1 1 d . . .
H6A H 1.1438 0.2338 0.3135 0.062 Uiso 1 1 calc R . .
C7 C 1.1027(4) 0.1690(4) 0.2000(3) 0.053(3) Uani 1 1 d . . .
H7A H 1.0795 0.1349 0.1819 0.063 Uiso 1 1 calc R . .
C8 C 1.1354(5) 0.2056(5) 0.1732(4) 0.081(4) Uani 1 1 d . . .
H8A H 1.1349 0.1969 0.1379 0.098 Uiso 1 1 calc R . .
C9 C 1.1684(5) 0.2548(5) 0.2000(4) 0.079(4) Uani 1 1 d . . .
H9A H 1.1911 0.2806 0.1826 0.094 Uiso 1 1 calc R . .
C10 C 1.1695(5) 0.2677(5) 0.2499(4) 0.065(3) Uani 1 1 d . . .
H10A H 1.1905 0.3032 0.2669 0.078 Uiso 1 1 calc R . .
C11 C 1.2178(5) 0.0477(5) 0.2291(4) 0.067(3) Uani 1 1 d . . .
H11A H 1.1915 0.0137 0.2141 0.080 Uiso 1 1 calc R . .
C12 C 1.2516(6) 0.0769(6) 0.1991(5) 0.101(4) Uani 1 1 d U . .
H12A H 1.2436 0.0668 0.1626 0.121 Uiso 1 1 calc R . .
C13 C 1.2953(6) 0.1190(6) 0.2215(5) 0.097(4) Uani 1 1 d . . .
H13A H 1.3235 0.1357 0.2030 0.116 Uiso 1 1 calc R . .
C14 C 1.2997(5) 0.1385(5) 0.2721(4) 0.078(3) Uani 1 1 d . . .
H14A H 1.3286 0.1709 0.2874 0.094 Uiso 1 1 calc R . .
C15 C 1.2620(4) 0.1113(4) 0.3010(4) 0.063(3) Uani 1 1 d . . .
H15A H 1.2656 0.1251 0.3359 0.076 Uiso 1 1 calc R . .
C16 C 0.9429(5) 0.0242(5) 0.1308(4) 0.066(3) Uani 1 1 d . . .
H16A H 0.9839 0.0454 0.1428 0.080 Uiso 1 1 calc R . .
C17 C 0.9166(7) 0.0096(7) 0.0751(5) 0.113(5) Uani 1 1 d . . .
H17A H 0.9379 0.0228 0.0501 0.136 Uiso 1 1 calc R . .
C18 C 0.8586(8) -0.0247(7) 0.0596(5) 0.134(7) Uani 1 1 d . . .
H18A H 0.8417 -0.0369 0.0234 0.161 Uiso 1 1 calc R . .
C19 C 0.8232(6) -0.0423(5) 0.0953(4) 0.083(4) Uani 1 1 d . . .
H19A H 0.7831 -0.0651 0.0842 0.100 Uiso 1 1 calc R . .
C20 C 0.8523(5) -0.0235(4) 0.1490(3) 0.063(3) Uani 1 1 d . . .
H20A H 0.8301 -0.0336 0.1742 0.075 Uiso 1 1 calc R . .
C21 C 1.4405(4) -0.1797(4) 0.5701(4) 0.054(3) Uani 1 1 d . . .
H21A H 1.4215 -0.2186 0.5687 0.065 Uiso 1 1 calc R . .
C22 C 1.5122(6) -0.1737(6) 0.5843(5) 0.106(5) Uani 1 1 d . . .
H22A H 1.5401 -0.2077 0.5959 0.127 Uiso 1 1 calc R . .
C23 C 1.5416(5) -0.1154(6) 0.5808(5) 0.097(5) Uani 1 1 d . . .
H23A H 1.5881 -0.1106 0.5865 0.117 Uiso 1 1 calc R . .
C24 C 1.4998(5) -0.0694(5) 0.5691(4) 0.079(4) Uani 1 1 d . . .
H24A H 1.5170 -0.0303 0.5675 0.095 Uiso 1 1 calc R . .
C25 C 1.4281(4) -0.0773(4) 0.5586(4) 0.053(3) Uani 1 1 d . . .
H25A H 1.4003 -0.0428 0.5515 0.064 Uiso 1 1 calc R . .
C26 C 0.6121(5) 0.1049(5) 0.2651(4) 0.072(4) Uani 1 1 d . . .
H26A H 0.6448 0.0764 0.2630 0.087 Uiso 1 1 calc R . .
C27 C 0.5462(5) 0.0952(6) 0.2359(5) 0.108(5) Uani 1 1 d . . .
H27A H 0.5335 0.0619 0.2125 0.130 Uiso 1 1 calc R . .
C28 C 0.4981(5) 0.1373(6) 0.2421(5) 0.091(5) Uani 1 1 d . . .
H28A H 0.4519 0.1305 0.2250 0.109 Uiso 1 1 calc R . .
C29 C 0.5175(4) 0.1846(5) 0.2710(4) 0.068(3) Uani 1 1 d . . .
H29A H 0.4850 0.2129 0.2738 0.082 Uiso 1 1 calc R . .
C30 C 0.5840(5) 0.1954(5) 0.2978(4) 0.071(4) Uani 1 1 d . . .
H30A H 0.5965 0.2319 0.3170 0.086 Uiso 1 1 calc R . .
C31 C 0.8329(6) 0.3985(5) 0.3674(5) 0.096(4) Uani 1 1 d U A .
H31A H 0.7957 0.3817 0.3410 0.115 Uiso 1 1 calc R . .
C32 C 0.8420(6) 0.4620(5) 0.3645(4) 0.091(4) Uani 1 1 d U A .
H32A H 0.8120 0.4858 0.3378 0.109 Uiso 1 1 calc R . .
C33 C 0.8923(7) 0.4851(5) 0.3994(4) 0.110(4) Uani 1 1 d DU . .
H33A H 0.9023 0.5279 0.3976 0.132 Uiso 1 1 d R A .
C34 C 0.9469(11) 0.4432(10) 0.4195(9) 0.076(5) Uani 0.50 1 d PU A 1
C35 C 0.9307(9) 0.3833(8) 0.4219(8) 0.057(5) Uani 0.50 1 d PU A 1
H35A H 0.9649 0.3558 0.4392 0.068 Uiso 0.50 1 calc PR A 1
C35A C 0.8940(9) 0.3931(4) 0.4478(8) 0.067(5) Uani 0.50 1 d PDU A 2
H35B H 0.9023 0.3724 0.4806 0.081 Uiso 0.50 1 calc PR A 2
C34A C 0.9082(11) 0.4541(5) 0.4476(5) 0.099(6) Uani 0.50 1 d PDU A 2
H34A H 0.9286 0.4745 0.4802 0.119 Uiso 0.50 1 calc PR A 2
C36 C 1.4919(9) -0.2085(9) 0.4190(7) 0.183(3) Uani 1 1 d U B .
H36A H 1.4742 -0.2421 0.4323 0.220 Uiso 1 1 calc R . .
C1A C 1.0192(3) -0.1296(4) 0.1133(3) 0.070(3) Uani 1 1 d D . .
H1AA H 1.0280 -0.1336 0.0802 0.084 Uiso 1 1 calc R . .
C2A C 1.0592(4) -0.1028(4) 0.1604(3) 0.059(3) Uani 1 1 d D . .
H2AA H 1.1022 -0.0864 0.1647 0.071 Uiso 1 1 calc R . .
C3A C 0.9699(4) -0.1323(4) 0.1777(3) 0.038(2) Uani 1 1 d . . .
H3AA H 0.9377 -0.1400 0.1954 0.046 Uiso 1 1 calc R . .
C4A C 0.7123(7) 0.2895(6) 0.0512(4) 0.138(3) Uani 1 1 d DU . .
H4AB H 0.7151 0.2636 0.0234 0.165 Uiso 1 1 calc R . .
C5A C 0.7400(6) 0.2838(6) 0.1070(4) 0.130(3) Uani 1 1 d DU . .
H5AA H 0.7766 0.2588 0.1248 0.156 Uiso 1 1 calc R . .
C6A C 0.6643(5) 0.3563(5) 0.0949(3) 0.090(2) Uani 1 1 d DU . .
H6AA H 0.6319 0.3831 0.1003 0.108 Uiso 1 1 calc R . .
C7A C 0.5848(5) 0.0875(7) -0.2280(6) 0.159(3) Uani 1 1 d DU . .
H7AA H 0.5926 0.1143 -0.1988 0.191 Uiso 1 1 calc R . .
C8A C 0.5299(6) 0.0236(7) -0.2984(5) 0.153(3) Uani 1 1 d DU . .
H8AA H 0.4969 0.0006 -0.3236 0.184 Uiso 1 1 calc R . .
C9A C 0.5991(6) 0.0278(6) -0.2930(5) 0.137(3) Uani 1 1 d DU . .
H9AA H 0.6198 0.0075 -0.3154 0.165 Uiso 1 1 calc R . .
N1A N 1.0279(3) -0.1032(3) 0.1999(2) 0.0328(17) Uani 1 1 d U . .
N2A N 0.9631(3) -0.1493(3) 0.1267(3) 0.048(2) Uani 1 1 d DU . .
H2AB H 0.9292 -0.1692 0.1057 0.058 Uiso 1 1 calc R . .
N3A N 0.6782(5) 0.3468(5) 0.0487(4) 0.114(3) Uani 1 1 d DU . .
H3AB H 0.6682 0.3715 0.0214 0.137 Uiso 1 1 calc R . .
N4A N 0.7053(4) 0.3203(4) 0.1318(3) 0.085(2) Uani 1 1 d DU . .
H4AA H 0.7094 0.3202 0.1659 0.102 Uiso 1 1 calc R . .
N5A N 0.6331(5) 0.0650(5) -0.2511(4) 0.125(3) Uani 1 1 d DU . .
H5AB H 0.6760 0.0731 -0.2409 0.150 Uiso 1 1 calc R . .
N6A N 0.5214(6) 0.0610(6) -0.2583(5) 0.169(3) Uani 1 1 d DU . .
H6AB H 0.4831 0.0676 -0.2522 0.203 Uiso 1 1 calc R . .
C37 C 1.4778(9) -0.1544(8) 0.4296(7) 0.180(3) Uani 1 1 d U . .
H37A H 1.4390 -0.1439 0.4389 0.215 Uiso 1 1 calc R . .
C38 C 1.5216(9) -0.1165(9) 0.4260(8) 0.186(3) Uani 1 1 d U B .
H38A H 1.5212 -0.0796 0.4439 0.223 Uiso 1 1 calc R . .
C39 C 1.5715(9) -0.1206(6) 0.3994(6) 0.198(4) Uani 1 1 d DU . .
H39A H 1.5962 -0.0855 0.3934 0.238 Uiso 1 1 d R B .
C40 C 1.5467(11) -0.1649(7) 0.3573(7) 0.192(4) Uani 0.75 1 d PDU B 1
H40A H 1.5390 -0.1602 0.3201 0.231 Uiso 0.75 1 calc PR B 1
C40A C 1.5883(8) -0.1769(7) 0.3880(11) 0.041(6) Uani 0.25 1 d PDU B 2
H40B H 1.6295 -0.1874 0.3826 0.049 Uiso 0.25 1 calc PR B 2
N1 N 1.1672(3) -0.3369(3) 0.4521(2) 0.0409(19) Uani 1 1 d . . .
N2 N 1.1023(3) 0.1797(3) 0.2506(2) 0.0333(17) Uani 1 1 d . . .
N3 N 1.2205(3) 0.0653(3) 0.2798(2) 0.0378(18) Uani 1 1 d . . .
N4 N 0.9116(3) 0.0091(3) 0.1665(2) 0.041(2) Uani 1 1 d . . .
N5 N 1.3997(3) -0.1312(3) 0.5587(2) 0.0363(18) Uani 1 1 d . . .
N6 N 0.6320(3) 0.1541(3) 0.2972(2) 0.040(2) Uani 1 1 d . . .
N7 N 0.8679(3) 0.3629(3) 0.4004(2) 0.045(2) Uani 1 1 d . . .
N8 N 1.5368(6) -0.2168(6) 0.3854(6) 0.180(3) Uani 1 1 d DU . .
O1W O 1.3392(7) 0.1882(8) 0.4706(8) 0.124(7) Uani 0.50 1 d P . .
O2W O 1.1360(8) -0.2351(7) 0.1839(6) 0.244(6) Uani 1 1 d U . .
O3W O 1.1144(4) 0.3155(4) 0.6393(3) 0.121(3) Uani 1 1 d U . .
O4W O 0.8011(10) 0.1572(9) 0.0520(8) 0.130(5) Uani 0.50 1 d PU . .
O5W O 1.2160(12) -0.0868(12) 0.1215(9) 0.174(6) Uani 0.50 1 d PU . .
O6W O 0.6392(4) -0.0932(4) 0.2802(3) 0.098(3) Uani 1 1 d U . .
O7W O 0.5079(3) 0.4884(3) 0.0797(2) 0.0491(17) Uani 1 1 d . . .
O8W O 0.5259(4) 0.4094(4) -0.0013(3) 0.105(3) Uani 1 1 d U . .
O9W O 0.5992(3) 0.5287(4) 0.0263(3) 0.082(2) Uani 1 1 d U . .
O4WA O 0.7454(16) 0.1329(15) 0.0518(13) 0.245(7) Uani 0.50 1 d PU . .
O10W O 0.9798(12) 0.1374(11) 0.0481(9) 0.171(6) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
O58 Mo1 O9 103.8(2) . .
O58 Mo1 O3 102.9(2) . .
O9 Mo1 O3 94.85(19) . .
O58 Mo1 O21 95.5(2) . .
O9 Mo1 O21 159.3(2) . .
O3 Mo1 O21 87.79(19) . .
O58 Mo1 O8 93.9(2) . .
O9 Mo1 O8 85.80(19) . .
O3 Mo1 O8 162.48(18) . .
O21 Mo1 O8 85.66(19) . .
O58 Mo1 O12 174.5(2) . .
O9 Mo1 O12 80.73(17) . .
O3 Mo1 O12 79.52(17) . .
O21 Mo1 O12 79.62(17) . .
O8 Mo1 O12 83.32(17) . .
O58 Mo1 Mo6 97.40(19) . .
O9 Mo1 Mo6 48.40(14) . .
O3 Mo1 Mo6 48.94(13) . .
O21 Mo1 Mo6 136.60(14) . .
O8 Mo1 Mo6 134.20(13) . .
O12 Mo1 Mo6 87.88(12) . .
O16 Mo2 O2 103.0(2) . .
O16 Mo2 O4 104.2(2) . .
O2 Mo2 O4 94.31(18) . .
O16 Mo2 O17 94.3(2) . .
O2 Mo2 O17 161.26(19) . .
O4 Mo2 O17 88.18(19) . .
O16 Mo2 O5 93.9(2) . 3_756
O2 Mo2 O5 87.36(18) . 3_756
O4 Mo2 O5 160.93(19) . 3_756
O17 Mo2 O5 84.40(19) . 3_756
O16 Mo2 O39 170.2(2) . .
O2 Mo2 O39 81.59(18) . .
O4 Mo2 O39 83.89(18) . .
O17 Mo2 O39 80.21(18) . .
O5 Mo2 O39 77.55(18) 3_756 .
O16 Mo2 Mo3 98.67(17) . .
O2 Mo2 Mo3 48.21(14) . .
O4 Mo2 Mo3 48.25(12) . .
O17 Mo2 Mo3 136.35(14) . .
O5 Mo2 Mo3 135.47(12) 3_756 .
O39 Mo2 Mo3 90.89(13) . .
O50 Mo3 O2 103.6(2) . .
O50 Mo3 O4 103.4(2) . .
O2 Mo3 O4 95.08(19) . .
O50 Mo3 O22 94.4(2) . .
O2 Mo3 O22 160.57(18) . .
O4 Mo3 O22 87.85(19) . .
O50 Mo3 O19 92.8(2) . .
O2 Mo3 O19 86.17(18) . .
O4 Mo3 O19 162.96(19) . .
O22 Mo3 O19 85.55(18) . .
O50 Mo3 O12 173.9(2) . .
O2 Mo3 O12 81.32(18) . .
O4 Mo3 O12 79.69(16) . .
O22 Mo3 O12 80.32(17) . .
O19 Mo3 O12 83.71(17) . .
O50 Mo3 Mo2 98.41(18) . .
O2 Mo3 Mo2 48.39(12) . .
O4 Mo3 Mo2 48.87(14) . .
O22 Mo3 Mo2 136.61(13) . .
O19 Mo3 Mo2 134.55(14) . .
O12 Mo3 Mo2 87.62(11) . .
O32 Mo4 O18 103.9(2) . .
O32 Mo4 O34 102.6(2) . .
O18 Mo4 O34 94.1(2) . .
O32 Mo4 O48 97.0(2) . .
O18 Mo4 O48 86.9(2) . .
O34 Mo4 O48 159.50(18) . .
O32 Mo4 O41 92.3(2) . 3_756
O18 Mo4 O41 161.71(17) . 3_756
O34 Mo4 O41 90.4(2) . 3_756
O48 Mo4 O41 82.8(2) . 3_756
O32 Mo4 O42 169.7(2) . .
O18 Mo4 O42 85.84(18) . .
O34 Mo4 O42 79.68(18) . .
O48 Mo4 O42 79.97(18) . .
O41 Mo4 O42 77.52(18) 3_756 .
O32 Mo4 Mo7 97.91(17) . .
O18 Mo4 Mo7 48.28(14) . .
O34 Mo4 Mo7 48.06(14) . .
O48 Mo4 Mo7 134.96(15) . .
O41 Mo4 Mo7 138.38(14) 3_756 .
O42 Mo4 Mo7 91.06(12) . .
O63 Mo5 O28 103.6(2) . .
O63 Mo5 O1 102.8(2) . .
O28 Mo5 O1 93.48(19) . .
O63 Mo5 O59 97.1(2) . .
O28 Mo5 O59 86.35(18) . .
O1 Mo5 O59 159.6(2) . .
O63 Mo5 O38 93.4(2) . .
O28 Mo5 O38 161.7(2) . .
O1 Mo5 O38 89.22(19) . .
O59 Mo5 O38 84.86(19) . .
O63 Mo5 O29 171.9(2) . .
O28 Mo5 O29 83.66(19) . .
O1 Mo5 O29 80.09(19) . .
O59 Mo5 O29 79.57(19) . .
O38 Mo5 O29 78.94(19) . .
O63 Mo5 Mo8 97.37(17) . .
O28 Mo5 Mo8 48.08(13) . .
O1 Mo5 Mo8 47.77(14) . .
O59 Mo5 Mo8 134.28(13) . .
O38 Mo5 Mo8 136.96(13) . .
O29 Mo5 Mo8 90.19(12) . .
O51 Mo6 O9 102.9(2) . .
O51 Mo6 O3 103.0(2) . .
O9 Mo6 O3 94.32(19) . .
O51 Mo6 O52 94.7(2) . .
O9 Mo6 O52 161.2(2) . .
O3 Mo6 O52 87.97(18) . .
O51 Mo6 O20 93.9(2) . .
O9 Mo6 O20 85.97(19) . .
O3 Mo6 O20 162.59(18) . .
O52 Mo6 O20 86.35(19) . .
O51 Mo6 O36 172.1(2) . .
O9 Mo6 O36 81.77(18) . .
O3 Mo6 O36 82.83(18) . .
O52 Mo6 O36 80.02(19) . .
O20 Mo6 O36 79.98(18) . .
O51 Mo6 Mo1 96.83(19) . .
O9 Mo6 Mo1 48.05(14) . .
O3 Mo6 Mo1 48.74(13) . .
O52 Mo6 Mo1 136.68(13) . .
O20 Mo6 Mo1 134.02(14) . .
O36 Mo6 Mo1 91.07(13) . .
O61 Mo7 O34 102.1(2) . .
O61 Mo7 O18 104.3(2) . .
O34 Mo7 O18 94.51(19) . .
O61 Mo7 O60 95.3(2) . .
O34 Mo7 O60 87.2(2) . .
O18 Mo7 O60 159.45(19) . .
O61 Mo7 O54 94.1(2) . .
O34 Mo7 O54 162.58(19) . .
O18 Mo7 O54 87.3(2) . .
O60 Mo7 O54 85.1(2) . .
O61 Mo7 O57 174.3(2) . .
O34 Mo7 O57 79.06(18) . .
O18 Mo7 O57 80.99(17) . .
O60 Mo7 O57 79.23(17) . .
O54 Mo7 O57 84.15(17) . .
O61 Mo7 Mo4 97.90(18) . .
O34 Mo7 Mo4 48.56(14) . .
O18 Mo7 Mo4 48.18(14) . .
O60 Mo7 Mo4 135.55(15) . .
O54 Mo7 Mo4 135.51(15) . .
O57 Mo7 Mo4 87.04(11) . .
O56 Mo8 O1 102.3(2) . .
O56 Mo8 O28 104.7(2) . .
O1 Mo8 O28 95.17(19) . .
O56 Mo8 O7 95.5(2) . .
O1 Mo8 O7 87.44(19) . .
O28 Mo8 O7 158.5(2) . .
O56 Mo8 O40 93.9(2) . .
O1 Mo8 O40 162.6(2) . .
O28 Mo8 O40 86.83(19) . .
O7 Mo8 O40 84.6(2) . .
O56 Mo8 O57 174.1(2) . .
O1 Mo8 O57 78.76(18) . .
O28 Mo8 O57 80.96(17) . .
O7 Mo8 O57 78.67(18) . .
O40 Mo8 O57 84.56(18) . .
O56 Mo8 Mo5 97.75(17) . .
O1 Mo8 Mo5 48.92(13) . .
O28 Mo8 Mo5 48.69(13) . .
O7 Mo8 Mo5 136.15(14) . .
O40 Mo8 Mo5 135.52(14) . .
O57 Mo8 Mo5 87.33(10) . .
N1A Ni1 O4 93.34(18) . .
N1A Ni1 O6 95.76(17) . .
O4 Ni1 O6 101.05(18) . .
N1A Ni1 O11 92.56(17) . .
O4 Ni1 O11 93.23(18) . .
O6 Ni1 O11 162.99(19) . .
N1A Ni1 O14 174.61(18) . .
O4 Ni1 O14 91.08(17) . .
O6 Ni1 O14 80.36(18) . .
O11 Ni1 O14 90.26(17) . .
N1A Ni1 O15 100.62(18) . .
O4 Ni1 O15 166.04(16) . .
O6 Ni1 O15 77.59(17) . .
O11 Ni1 O15 86.32(18) . .
O14 Ni1 O15 74.97(17) . .
N1A Ni1 Ni2 129.54(18) . .
O4 Ni1 Ni2 120.47(12) . .
O6 Ni1 Ni2 45.29(13) . .
O11 Ni1 Ni2 118.90(13) . .
O14 Ni1 Ni2 45.16(13) . .
O15 Ni1 Ni2 49.14(10) . .
N3 Ni2 O3 95.76(16) . .
N3 Ni2 O14 170.85(17) . .
O3 Ni2 O14 90.65(17) . .
N3 Ni2 O6 91.22(18) . .
O3 Ni2 O6 100.75(18) . .
O14 Ni2 O6 81.15(19) . .
N3 Ni2 O35 93.63(18) . .
O3 Ni2 O35 92.62(18) . .
O14 Ni2 O35 92.59(19) . .
O6 Ni2 O35 165.25(17) . .
N3 Ni2 O15 97.48(16) . .
O3 Ni2 O15 166.75(18) . .
O14 Ni2 O15 76.12(16) . .
O6 Ni2 O15 78.27(17) . .
O35 Ni2 O15 87.29(17) . .
N3 Ni2 Ni1 124.86(17) . .
O3 Ni2 Ni1 120.43(13) . .
O14 Ni2 Ni1 45.99(12) . .
O6 Ni2 Ni1 45.40(13) . .
O35 Ni2 Ni1 121.71(14) . .
O15 Ni2 Ni1 49.92(12) . .
O9 Ni3 O37 173.93(18) . .
O9 Ni3 O27 97.9(2) . .
O37 Ni3 O27 80.92(19) . .
O9 Ni3 O23 95.72(18) . .
O37 Ni3 O23 87.74(18) . .
O27 Ni3 O23 153.5(2) . .
O9 Ni3 N5 84.42(17) . .
O37 Ni3 N5 89.79(17) . .
O27 Ni3 N5 96.30(17) . .
O23 Ni3 N5 107.57(17) . .
O9 Ni3 O49 96.66(17) . .
O37 Ni3 O49 89.23(17) . .
O27 Ni3 O49 86.57(18) . .
O23 Ni3 O49 69.34(17) . .
N5 Ni3 O49 176.79(18) . .
O2 Ni4 O45 173.1(2) . .
O2 Ni4 N1 85.32(16) . .
O45 Ni4 N1 88.30(16) . .
O2 Ni4 O23 92.88(18) . .
O45 Ni4 O23 91.53(18) . .
N1 Ni4 O23 107.12(18) . .
O2 Ni4 O13 98.70(18) . 3_756
O45 Ni4 O13 79.26(18) . 3_756
N1 Ni4 O13 95.62(19) . 3_756
O23 Ni4 O13 155.25(18) . 3_756
O2 Ni4 O49 91.40(18) . .
O45 Ni4 O49 95.04(18) . .
N1 Ni4 O49 176.40(17) . .
O23 Ni4 O49 71.50(18) . .
O13 Ni4 O49 86.34(18) 3_756 .
O44 Ni5 O18 97.28(19) . .
O44 Ni5 N4 92.29(19) . .
O18 Ni5 N4 91.61(19) . .
O44 Ni5 O11 163.62(18) . .
O18 Ni5 O11 96.20(19) . .
N4 Ni5 O11 96.59(19) . .
O44 Ni5 O62 83.19(18) . .
O18 Ni5 O62 94.75(18) . .
N4 Ni5 O62 172.61(19) . .
O11 Ni5 O62 86.48(18) . .
O44 Ni5 O15 78.30(18) . .
O18 Ni5 O15 166.35(17) . .
N4 Ni5 O15 101.41(19) . .
O11 Ni5 O15 86.44(17) . .
O62 Ni5 O15 72.00(17) . .
O44 Ni5 Ni8 44.53(12) . .
O18 Ni5 Ni8 118.47(14) . .
N4 Ni5 Ni8 126.72(19) . .
O11 Ni5 Ni8 119.99(12) . .
O62 Ni5 Ni8 46.46(13) . .
O15 Ni5 Ni8 49.80(12) . .
O34 Ni6 O37 170.8(2) . 3_756
O34 Ni6 N6 88.62(18) . .
O37 Ni6 N6 87.67(18) 3_756 .
O34 Ni6 O27 93.6(2) . 3_756
O37 Ni6 O27 78.22(19) 3_756 3_756
N6 Ni6 O27 92.99(19) . 3_756
O34 Ni6 O53 87.24(18) . .
O37 Ni6 O53 97.37(17) 3_756 .
N6 Ni6 O53 172.20(19) . .
O27 Ni6 O53 93.86(17) 3_756 .
O34 Ni6 O10 100.6(2) . .
O37 Ni6 O10 88.47(19) 3_756 .
N6 Ni6 O10 103.40(19) . .
O27 Ni6 O10 158.48(17) 3_756 .
O53 Ni6 O10 70.93(17) . .
O1 Ni7 N7 86.0(2) . .
O1 Ni7 O45 169.55(18) . 3_756
N7 Ni7 O45 88.4(2) . 3_756
O1 Ni7 O13 94.03(17) . .
N7 Ni7 O13 94.11(16) . .
O45 Ni7 O13 77.55(17) 3_756 .
O1 Ni7 O53 88.27(19) . .
N7 Ni7 O53 172.35(19) . .
O45 Ni7 O53 97.99(19) 3_756 .
O13 Ni7 O53 91.32(17) . .
O1 Ni7 O10 100.99(18) . .
N7 Ni7 O10 102.58(16) . .
O45 Ni7 O10 88.84(18) 3_756 .
O13 Ni7 O10 158.19(19) . .
O53 Ni7 O10 73.58(18) . .
O28 Ni8 O44 94.64(18) . .
O28 Ni8 N2 91.72(18) . .
O44 Ni8 N2 93.53(15) . .
O28 Ni8 O35 98.59(18) . .
O44 Ni8 O35 164.0(2) . .
N2 Ni8 O35 94.96(15) . .
O28 Ni8 O62 91.51(19) . .
O44 Ni8 O62 84.33(18) . .
N2 Ni8 O62 176.27(17) . .
O35 Ni8 O62 86.41(18) . .
O28 Ni8 O15 163.73(18) . .
O44 Ni8 O15 78.36(17) . .
N2 Ni8 O15 103.28(17) . .
O35 Ni8 O15 86.53(17) . .
O62 Ni8 O15 73.31(18) . .
O28 Ni8 Ni5 115.00(13) . .
O44 Ni8 Ni5 44.17(14) . .
N2 Ni8 Ni5 128.53(16) . .
O35 Ni8 Ni5 120.99(14) . .
O62 Ni8 Ni5 48.11(12) . .
O15 Ni8 Ni5 50.21(11) . .
O17 P1 O11 112.6(3) . .
O17 P1 O31 111.9(3) . .
O11 P1 O31 104.4(3) . .
O17 P1 O48 103.9(3) . .
O11 P1 O48 112.8(3) . .
O31 P1 O48 111.5(3) . .
O38 P2 O5 108.7(3) . .
O38 P2 O13 112.4(3) . .
O5 P2 O13 113.0(3) . .
O38 P2 O55 108.5(3) . .
O5 P2 O55 108.5(3) . .
O13 P2 O55 105.6(3) . .
O36 P3 O39 105.8(3) . .
O36 P3 O12 111.2(3) . .
O39 P3 O12 109.4(3) . .
O36 P3 O14 109.2(3) . .
O39 P3 O14 109.8(2) . .
O12 P3 O14 111.3(3) . .
O46 P4 O21 106.3(3) . .
O46 P4 O6 110.9(3) . .
O21 P4 O6 109.8(3) . .
O46 P4 O22 108.2(3) . .
O21 P4 O22 111.2(3) . .
O6 P4 O22 110.3(3) . .
O41 P5 O20 108.3(3) . .
O41 P5 O27 112.3(3) . .
O20 P5 O27 113.6(3) . .
O41 P5 O26 108.3(3) . .
O20 P5 O26 108.3(3) . .
O27 P5 O26 105.9(3) . .
O52 P6 O59 106.2(3) . .
O52 P6 O33 108.5(3) . .
O59 P6 O33 109.8(3) . .
O52 P6 O35 112.2(3) . .
O59 P6 O35 112.3(3) . .
O33 P6 O35 107.8(3) . .
O42 P7 O29 103.9(3) . .
O42 P7 O57 109.4(3) . .
O29 P7 O57 107.0(3) . .
O42 P7 O53 110.7(3) . .
O29 P7 O53 112.4(3) . .
O57 P7 O53 112.9(3) . .
O24 P8 O37 114.0(3) . .
O24 P8 O45 115.6(3) . .
O37 P8 O45 105.6(3) . .
O24 P8 O47 105.4(3) . .
O37 P8 O47 107.5(3) . .
O45 P8 O47 108.4(3) . .
O40 P9 O44 109.2(3) . .
O40 P9 O25 108.0(3) . .
O44 P9 O25 111.2(3) . .
O40 P9 O54 110.4(3) . .
O44 P9 O54 109.4(3) . .
O25 P9 O54 108.8(3) . .
O43 P10 O60 109.0(3) . .
O43 P10 O7 108.1(3) . .
O60 P10 O7 111.0(3) . .
O43 P10 O10 109.8(3) . .
O60 P10 O10 109.8(3) . .
O7 P10 O10 109.1(3) . .
O8 P11 O23 112.4(3) . .
O8 P11 O19 112.1(3) . .
O23 P11 O19 110.8(3) . .
O8 P11 O30 108.1(3) . .
O23 P11 O30 105.1(3) . .
O19 P11 O30 107.9(3) . .
O7W Ni9 O7W 180.0(3) 3_665 .
O7W Ni9 O9W 86.6(2) 3_665 3_665
O7W Ni9 O9W 93.4(2) . 3_665
O7W Ni9 O9W 93.4(2) 3_665 .
O7W Ni9 O9W 86.6(2) . .
O9W Ni9 O9W 180.0(4) 3_665 .
O7W Ni9 O8W 92.6(3) 3_665 .
O7W Ni9 O8W 87.4(3) . .
O9W Ni9 O8W 86.4(3) 3_665 .
O9W Ni9 O8W 93.6(3) . .
O7W Ni9 O8W 87.4(3) 3_665 3_665
O7W Ni9 O8W 92.6(3) . 3_665
O9W Ni9 O8W 93.6(3) 3_665 3_665
O9W Ni9 O8W 86.4(3) . 3_665
O8W Ni9 O8W 180.000(1) . 3_665
Mo8 O1 Mo5 83.31(19) . .
Mo8 O1 Ni7 133.2(2) . .
Mo5 O1 Ni7 138.9(2) . .
Mo3 O2 Mo2 83.39(17) . .
Mo3 O2 Ni4 136.4(2) . .
Mo2 O2 Ni4 139.3(3) . .
Mo1 O3 Mo6 82.32(16) . .
Mo1 O3 Ni2 130.7(2) . .
Mo6 O3 Ni2 137.1(2) . .
Mo3 O4 Mo2 82.88(17) . .
Mo3 O4 Ni1 130.8(2) . .
Mo2 O4 Ni1 136.5(2) . .
P2 O5 Mo2 137.6(3) . 3_756
P4 O6 Ni2 129.7(3) . .
P4 O6 Ni1 128.8(3) . .
Ni2 O6 Ni1 89.31(19) . .
P10 O7 Mo8 139.3(3) . .
P11 O8 Mo1 132.3(3) . .
Mo1 O9 Mo6 83.55(18) . .
Mo1 O9 Ni3 134.6(3) . .
Mo6 O9 Ni3 140.2(3) . .
P10 O10 Ni7 124.0(3) . .
P10 O10 Ni6 121.0(3) . .
Ni7 O10 Ni6 98.74(19) . .
P1 O11 Ni5 128.0(3) . .
P1 O11 Ni1 133.5(3) . .
Ni5 O11 Ni1 98.2(2) . .
P3 O12 Mo1 115.1(3) . .
P3 O12 Mo3 115.8(2) . .
Mo1 O12 Mo3 128.1(2) . .
P2 O13 Ni7 134.9(3) . .
P2 O13 Ni4 126.6(3) . 3_756
Ni7 O13 Ni4 96.49(17) . 3_756
P3 O14 Ni2 117.2(2) . .
P3 O14 Ni1 117.5(3) . .
Ni2 O14 Ni1 88.84(17) . .
Ni2 O15 Ni8 87.79(15) . .
Ni2 O15 Ni1 80.94(14) . .
Ni8 O15 Ni1 142.6(2) . .
Ni2 O15 Ni5 141.9(2) . .
Ni8 O15 Ni5 79.99(15) . .
Ni1 O15 Ni5 87.24(16) . .
P1 O17 Mo2 141.5(3) . .
Mo4 O18 Mo7 83.55(19) . .
Mo4 O18 Ni5 138.1(2) . .
Mo7 O18 Ni5 133.7(3) . .
P11 O19 Mo3 131.0(3) . .
P5 O20 Mo6 145.3(3) . .
P4 O21 Mo1 136.5(3) . .
P4 O22 Mo3 134.7(3) . .
P11 O23 Ni3 123.3(3) . .
P11 O23 Ni4 125.0(3) . .
Ni3 O23 Ni4 110.0(2) . .
P5 O27 Ni3 129.7(3) . .
P5 O27 Ni6 132.8(3) . 3_756
Ni3 O27 Ni6 96.7(2) . 3_756
Mo8 O28 Mo5 83.23(19) . .
Mo8 O28 Ni8 135.9(2) . .
Mo5 O28 Ni8 137.3(2) . .
P7 O29 Mo5 124.0(3) . .
Mo7 O34 Mo4 83.38(19) . .
Mo7 O34 Ni6 133.4(3) . .
Mo4 O34 Ni6 139.3(3) . .
P6 O35 Ni2 135.1(3) . .
P6 O35 Ni8 126.2(3) . .
Ni2 O35 Ni8 97.29(18) . .
P3 O36 Mo6 122.2(3) . .
P8 O37 Ni3 123.6(3) . .
P8 O37 Ni6 125.0(3) . 3_756
Ni3 O37 Ni6 100.4(2) . 3_756
P2 O38 Mo5 144.8(3) . .
P3 O39 Mo2 122.0(3) . .
P9 O40 Mo8 134.0(3) . .
P5 O41 Mo4 139.6(3) . 3_756
P7 O42 Mo4 123.6(2) . .
P9 O44 Ni5 131.0(3) . .
P9 O44 Ni8 132.5(3) . .
Ni5 O44 Ni8 91.30(18) . .
P8 O45 Ni4 119.8(3) . .
P8 O45 Ni7 123.9(3) . 3_756
Ni4 O45 Ni7 101.19(19) . 3_756
P1 O48 Mo4 136.7(3) . .
Ni4 O49 Ni3 98.58(18) . .
P6 O52 Mo6 142.5(3) . .
P7 O53 Ni7 115.6(3) . .
P7 O53 Ni6 114.0(2) . .
Ni7 O53 Ni6 102.37(18) . .
P9 O54 Mo7 135.9(3) . .
P7 O57 Mo7 115.3(3) . .
P7 O57 Mo8 115.5(2) . .
Mo7 O57 Mo8 127.54(18) . .
P6 O59 Mo5 138.5(3) . .
P10 O60 Mo7 139.7(3) . .
Ni8 O62 Ni5 85.43(17) . .
N1 C1 C2 124.2(8) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C1 C2 C3 118.8(10) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 116.4(13) . .
C4 C3 H3A 121.8 . .
C2 C3 H3A 121.8 . .
C3 C4 C5 123.2(12) . .
C3 C4 H4A 118.4 . .
C5 C4 H4A 118.4 . .
N1 C5 C4 120.3(8) . .
N1 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
N2 C6 C10 120.6(7) . .
N2 C6 H6A 119.7 . .
C10 C6 H6A 119.7 . .
N2 C7 C8 123.2(8) . .
N2 C7 H7A 118.4 . .
C8 C7 H7A 118.4 . .
C9 C8 C7 117.3(10) . .
C9 C8 H8A 121.3 . .
C7 C8 H8A 121.3 . .
C10 C9 C8 122.0(10) . .
C10 C9 H9A 119.0 . .
C8 C9 H9A 119.0 . .
C9 C10 C6 119.0(9) . .
C9 C10 H10A 120.5 . .
C6 C10 H10A 120.5 . .
N3 C11 C12 123.2(9) . .
N3 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C13 C12 C11 119.3(12) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 119.2(12) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C13 C14 C15 120.7(10) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
N3 C15 C14 120.4(9) . .
N3 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
N4 C16 C17 122.7(9) . .
N4 C16 H16A 118.7 . .
C17 C16 H16A 118.7 . .
C18 C17 C16 116.9(12) . .
C18 C17 H17A 121.5 . .
C16 C17 H17A 121.5 . .
C17 C18 C19 123.1(11) . .
C17 C18 H18A 118.4 . .
C19 C18 H18A 118.4 . .
C20 C19 C18 115.1(11) . .
C20 C19 H19A 122.4 . .
C18 C19 H19A 122.4 . .
N4 C20 C19 123.5(9) . .
N4 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
N5 C21 C22 121.5(9) . .
N5 C21 H21A 119.2 . .
C22 C21 H21A 119.2 . .
C21 C22 C23 119.8(10) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C24 C23 C22 116.3(10) . .
C24 C23 H23A 121.8 . .
C22 C23 H23A 121.8 . .
C23 C24 C25 121.6(10) . .
C23 C24 H24A 119.2 . .
C25 C24 H24A 119.2 . .
N5 C25 C24 122.9(8) . .
N5 C25 H25A 118.5 . .
C24 C25 H25A 118.5 . .
N6 C26 C27 122.2(10) . .
N6 C26 H26A 118.9 . .
C27 C26 H26A 118.9 . .
C26 C27 C28 117.3(11) . .
C26 C27 H27A 121.3 . .
C28 C27 H27A 121.3 . .
C29 C28 C27 119.9(10) . .
C29 C28 H28A 120.1 . .
C27 C28 H28A 120.1 . .
C28 C29 C30 122.2(10) . .
C28 C29 H29A 118.9 . .
C30 C29 H29A 118.9 . .
N6 C30 C29 120.6(9) . .
N6 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
N7 C31 C32 127.5(10) . .
N7 C31 H31A 116.3 . .
C32 C31 H31A 116.3 . .
C33 C32 C31 117.0(11) . .
C33 C32 H32A 121.5 . .
C31 C32 H32A 121.5 . .
C32 C33 C34A 111.7(13) . .
C32 C33 C34 113.0(13) . .
C34A C33 C34 53.5(13) . .
C32 C33 H33A 120.0 . .
C34A C33 H33A 122.1 . .
C34 C33 H33A 119.1 . .
C35 C34 C33 117.3(17) . .
N7 C35 C34 122.1(16) . .
N7 C35 H35A 118.9 . .
C34 C35 H35A 118.9 . .
N7 C35A C34A 120.1(14) . .
N7 C35A H35B 120.0 . .
C34A C35A H35B 120.0 . .
C35A C34A C33 119.7(13) . .
C35A C34A H34A 120.1 . .
C33 C34A H34A 120.1 . .
C37 C36 N8 118.1(14) . .
C37 C36 H36A 120.9 . .
N8 C36 H36A 120.9 . .
N2A C1A C2A 103.5(7) . .
N2A C1A H1AA 128.2 . .
C2A C1A H1AA 128.2 . .
N1A C2A C1A 111.5(7) . .
N1A C2A H2AA 124.3 . .
C1A C2A H2AA 124.3 . .
N1A C3A N2A 111.8(7) . .
N1A C3A H3AA 124.1 . .
N2A C3A H3AA 124.1 . .
C5A C4A N3A 99.6(10) . .
C5A C4A H4AB 130.2 . .
N3A C4A H4AB 130.2 . .
N4A C5A C4A 109.3(11) . .
N4A C5A H5AA 125.4 . .
C4A C5A H5AA 125.4 . .
N4A C6A N3A 106.8(9) . .
N4A C6A H6AA 126.6 . .
N3A C6A H6AA 126.6 . .
N5A C7A N6A 106.1(12) . .
N5A C7A H7AA 126.9 . .
N6A C7A H7AA 126.9 . .
N6A C8A C9A 104.4(11) . .
N6A C8A H8AA 127.8 . .
C9A C8A H8AA 127.8 . .
N5A C9A C8A 112.4(12) . .
N5A C9A H9AA 123.8 . .
C8A C9A H9AA 123.8 . .
C3A N1A C2A 104.5(6) . .
C3A N1A Ni1 126.1(5) . .
C2A N1A Ni1 129.4(5) . .
C3A N2A C1A 108.6(6) . .
C3A N2A H2AB 125.7 . .
C1A N2A H2AB 125.7 . .
C6A N3A C4A 109.6(10) . .
C6A N3A H3AB 125.2 . .
C4A N3A H3AB 125.2 . .
C6A N4A C5A 108.9(9) . .
C6A N4A H4AA 125.6 . .
C5A N4A H4AA 125.6 . .
C9A N5A C7A 106.8(10) . .
C9A N5A H5AB 126.6 . .
C7A N5A H5AB 126.6 . .
C8A N6A C7A 110.3(12) . .
C8A N6A H6AB 124.9 . .
C7A N6A H6AB 124.9 . .
C38 C37 C36 112.5(18) . .
C38 C37 H37A 123.8 . .
C36 C37 H37A 123.8 . .
C37 C38 C39 130(2) . .
C37 C38 H38A 114.8 . .
C39 C38 H38A 114.8 . .
C40A C39 C38 116.5(18) . .
C40A C39 C40 42.7(12) . .
C38 C39 C40 105.8(17) . .
C40A C39 H39A 120.9 . .
C38 C39 H39A 122.2 . .
C40 C39 H39A 120.1 . .
N8 C40 C39 103.2(14) . .
N8 C40 H40A 128.4 . .
C39 C40 H40A 128.4 . .
C39 C40A N8 110.4(16) . .
C39 C40A H40B 124.8 . .
N8 C40A H40B 124.8 . .
C5 N1 C1 116.9(6) . .
C5 N1 Ni4 123.6(4) . .
C1 N1 Ni4 119.5(4) . .
C7 N2 C6 117.4(5) . .
C7 N2 Ni8 123.2(4) . .
C6 N2 Ni8 119.3(4) . .
C15 N3 C11 116.6(6) . .
C15 N3 Ni2 121.9(4) . .
C11 N3 Ni2 121.5(4) . .
C16 N4 C20 118.6(5) . .
C16 N4 Ni5 121.0(4) . .
C20 N4 Ni5 120.4(4) . .
C25 N5 C21 117.5(5) . .
C25 N5 Ni3 120.5(4) . .
C21 N5 Ni3 122.0(4) . .
C26 N6 C30 117.4(6) . .
C26 N6 Ni6 119.5(4) . .
C30 N6 Ni6 122.8(4) . .
C31 N7 C35 112.0(10) . .
C31 N7 C35A 108.0(8) . .
C35 N7 C35A 52.1(11) . .
C31 N7 Ni7 126.4(5) . .
C35 N7 Ni7 116.6(8) . .
C35A N7 Ni7 118.9(5) . .
C40A N8 C40 42.9(13) . .
C40A N8 C36 121.3(15) . .
C40 N8 C36 115.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O58 1.680(5) .
Mo1 O9 1.943(5) .
Mo1 O3 1.969(4) .
Mo1 O21 2.042(5) .
Mo1 O8 2.077(5) .
Mo1 O12 2.401(5) .
Mo1 Mo6 2.5956(9) .
Mo2 O16 1.686(5) .
Mo2 O2 1.959(4) .
Mo2 O4 1.975(5) .
Mo2 O17 2.053(5) .
Mo2 O5 2.095(5) 3_756
Mo2 O39 2.196(5) .
Mo2 Mo3 2.6019(9) .
Mo3 O50 1.668(5) .
Mo3 O2 1.953(5) .
Mo3 O4 1.956(4) .
Mo3 O22 2.053(5) .
Mo3 O19 2.068(4) .
Mo3 O12 2.433(5) .
Mo4 O32 1.671(5) .
Mo4 O18 1.952(5) .
Mo4 O34 1.965(5) .
Mo4 O48 2.054(5) .
Mo4 O41 2.094(5) 3_756
Mo4 O42 2.150(4) .
Mo4 Mo7 2.6033(9) .
Mo5 O63 1.684(5) .
Mo5 O28 1.966(5) .
Mo5 O1 1.972(4) .
Mo5 O59 2.080(5) .
Mo5 O38 2.085(5) .
Mo5 O29 2.183(5) .
Mo5 Mo8 2.5986(8) .
Mo6 O51 1.675(5) .
Mo6 O9 1.953(5) .
Mo6 O3 1.975(4) .
Mo6 O52 2.077(5) .
Mo6 O20 2.080(5) .
Mo6 O36 2.165(4) .
Mo7 O61 1.672(4) .
Mo7 O34 1.949(5) .
Mo7 O18 1.955(5) .
Mo7 O60 2.024(5) .
Mo7 O54 2.028(5) .
Mo7 O57 2.398(4) .
Mo8 O56 1.674(5) .
Mo8 O1 1.937(5) .
Mo8 O28 1.947(4) .
Mo8 O7 2.043(5) .
Mo8 O40 2.059(5) .
Mo8 O57 2.429(5) .
Ni1 N1A 2.017(6) .
Ni1 O4 2.034(5) .
Ni1 O6 2.057(5) .
Ni1 O11 2.059(5) .
Ni1 O14 2.078(4) .
Ni1 O15 2.239(5) .
Ni1 Ni2 2.8892(13) .
Ni2 N3 2.038(6) .
Ni2 O3 2.044(4) .
Ni2 O14 2.049(5) .
Ni2 O6 2.053(5) .
Ni2 O35 2.054(5) .
Ni2 O15 2.213(4) .
Ni3 O9 2.022(5) .
Ni3 O37 2.050(5) .
Ni3 O27 2.053(5) .
Ni3 O23 2.070(5) .
Ni3 N5 2.108(6) .
Ni3 O49 2.324(5) .
Ni4 O2 1.978(4) .
Ni4 O45 2.005(4) .
Ni4 N1 2.095(7) .
Ni4 O23 2.105(5) .
Ni4 O13 2.120(5) 3_756
Ni4 O49 2.187(5) .
Ni5 O44 2.012(5) .
Ni5 O18 2.025(5) .
Ni5 N4 2.034(6) .
Ni5 O11 2.039(5) .
Ni5 O62 2.156(4) .
Ni5 O15 2.252(4) .
Ni5 Ni8 2.8861(13) .
Ni6 O34 1.995(5) .
Ni6 O37 2.053(5) 3_756
Ni6 N6 2.099(5) .
Ni6 O27 2.166(5) 3_756
Ni6 O53 2.224(4) .
Ni6 O10 2.294(5) .
Ni7 O1 2.022(5) .
Ni7 N7 2.085(6) .
Ni7 O45 2.086(5) 3_756
Ni7 O13 2.117(4) .
Ni7 O53 2.165(5) .
Ni7 O10 2.212(5) .
Ni8 O28 2.022(5) .
Ni8 O44 2.025(4) .
Ni8 N2 2.030(6) .
Ni8 O35 2.057(4) .
Ni8 O62 2.099(5) .
Ni8 O15 2.238(5) .
P1 O17 1.508(5) .
P1 O11 1.517(5) .
P1 O31 1.527(5) .
P1 O48 1.528(5) .
P2 O38 1.500(5) .
P2 O5 1.523(5) .
P2 O13 1.526(4) .
P2 O55 1.562(5) .
P3 O36 1.530(5) .
P3 O39 1.550(5) .
P3 O12 1.572(5) .
P3 O14 1.578(5) .
P4 O46 1.526(5) .
P4 O21 1.528(5) .
P4 O6 1.531(5) .
P4 O22 1.532(5) .
P5 O41 1.500(5) .
P5 O20 1.517(5) .
P5 O27 1.520(5) .
P5 O26 1.586(5) .
P6 O52 1.520(5) .
P6 O59 1.521(5) .
P6 O33 1.542(6) .
P6 O35 1.546(5) .
P7 O42 1.536(5) .
P7 O29 1.547(5) .
P7 O57 1.568(5) .
P7 O53 1.582(5) .
P8 O24 1.502(5) .
P8 O37 1.532(5) .
P8 O45 1.544(5) .
P8 O47 1.589(5) .
P9 O40 1.510(6) .
P9 O44 1.517(5) .
P9 O25 1.519(5) .
P9 O54 1.531(5) .
P10 O43 1.509(5) .
P10 O60 1.526(5) .
P10 O7 1.529(6) .
P10 O10 1.559(5) .
P11 O8 1.511(5) .
P11 O23 1.525(5) .
P11 O19 1.530(4) .
P11 O30 1.579(5) .
Ni9 O7W 2.030(5) 3_665
Ni9 O7W 2.030(5) .
Ni9 O9W 2.044(6) 3_665
Ni9 O9W 2.044(6) .
Ni9 O8W 2.051(8) .
Ni9 O8W 2.051(8) 3_665
O5 Mo2 2.095(5) 3_756
O13 Ni4 2.120(5) 3_756
O27 Ni6 2.166(5) 3_756
O37 Ni6 2.053(5) 3_756
O41 Mo4 2.094(5) 3_756
O45 Ni7 2.086(5) 3_756
C1 N1 1.331(8) .
C1 C2 1.370(13) .
C1 H1A 0.9300 .
C2 C3 1.395(16) .
C2 H2A 0.9300 .
C3 C4 1.308(16) .
C3 H3A 0.9300 .
C4 C5 1.406(15) .
C4 H4A 0.9300 .
C5 N1 1.324(9) .
C5 H5A 0.9300 .
C6 N2 1.344(8) .
C6 C10 1.383(13) .
C6 H6A 0.9300 .
C7 N2 1.330(8) .
C7 C8 1.361(13) .
C7 H7A 0.9300 .
C8 C9 1.344(14) .
C8 H8A 0.9300 .
C9 C10 1.311(13) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 N3 1.350(9) .
C11 C12 1.350(15) .
C11 H11A 0.9300 .
C12 C13 1.294(16) .
C12 H12A 0.9300 .
C13 C14 1.351(15) .
C13 H13A 0.9300 .
C14 C15 1.368(14) .
C14 H14A 0.9300 .
C15 N3 1.323(9) .
C15 H15A 0.9300 .
C16 N4 1.319(10) .
C16 C17 1.407(13) .
C16 H16A 0.9300 .
C17 C18 1.363(19) .
C17 H17A 0.9300 .
C18 C19 1.394(18) .
C18 H18A 0.9300 .
C19 C20 1.392(12) .
C19 H19A 0.9300 .
C20 N4 1.365(10) .
C20 H20A 0.9300 .
C21 N5 1.329(8) .
C21 C22 1.415(13) .
C21 H21A 0.9300 .
C22 C23 1.423(17) .
C22 H22A 0.9300 .
C23 C24 1.297(15) .
C23 H23A 0.9300 .
C24 C25 1.430(12) .
C24 H24A 0.9300 .
C25 N5 1.314(9) .
C25 H25A 0.9300 .
C26 N6 1.342(10) .
C26 C27 1.352(13) .
C26 H26A 0.9300 .
C27 C28 1.396(16) .
C27 H27A 0.9300 .
C28 C29 1.265(15) .
C28 H28A 0.9300 .
C29 C30 1.353(12) .
C29 H29A 0.9300 .
C30 N6 1.343(10) .
C30 H30A 0.9300 .
C31 N7 1.214(11) .
C31 C32 1.404(16) .
C31 H31A 0.9300 .
C32 C33 1.254(14) .
C32 H32A 0.9300 .
C33 C34A 1.366(9) .
C33 C34 1.42(2) .
C33 H33A 0.9599 .
C34 C35 1.36(3) .
C35 N7 1.318(17) .
C35 H35A 0.9300 .
C35A N7 1.349(17) .
C35A C34A 1.362(9) .
C35A H35B 0.9300 .
C34A H34A 0.9300 .
C36 C37 1.267(19) .
C36 N8 1.461(19) .
C36 H36A 0.9300 .
C1A N2A 1.372(7) .
C1A C2A 1.373(7) .
C1A H1AA 0.9300 .
C2A N1A 1.365(10) .
C2A H2AA 0.9300 .
C3A N1A 1.318(9) .
C3A N2A 1.333(9) .
C3A H3AA 0.9300 .
C4A C5A 1.384(12) .
C4A N3A 1.427(13) .
C4A H4AB 0.9300 .
C5A N4A 1.354(12) .
C5A H5AA 0.9300 .
C6A N4A 1.321(10) .
C6A N3A 1.326(11) .
C6A H6AA 0.9300 .
C7A N5A 1.396(13) .
C7A N6A 1.424(13) .
C7A H7AA 0.9300 .
C8A N6A 1.374(14) .
C8A C9A 1.394(13) .
C8A H8AA 0.9300 .
C9A N5A 1.360(13) .
C9A H9AA 0.9300 .
N2A H2AB 0.8600 .
N3A H3AB 0.8600 .
N4A H4AA 0.8600 .
N5A H5AB 0.8600 .
N6A H6AB 0.8600 .
C37 C38 1.25(2) .
C37 H37A 0.9300 .
C38 C39 1.40(2) .
C38 H38A 0.9300 .
C39 C40A 1.333(16) .
C39 C40 1.426(15) .
C39 H39A 0.9600 .
C40 N8 1.394(15) .
C40 H40A 0.9300 .
C40A N8 1.358(16) .
C40A H40B 0.9300 .
O4W O4WA 1.26(3) .
