#------------------------------------------------------------------------------
#$Date: 2020-11-19 00:14:17 +0200 (Thu, 19 Nov 2020) $
#$Revision: 259169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518239.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_4518239
loop_
_publ_author_name
'Zheng, Yang'
'Xu, Xinxin'
_publ_section_title
;
 Surface Atom Regulation on Polyoxometalate Electrocatalyst for
 Simultaneous Low-Voltage H₂ Production and Phenol Degradation.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c14431
_journal_year                    2020
_chemical_formula_moiety         'C46 H46 Mo5 N8 Ni2 O27 P2, 5(H2 O), 2(O)'
_chemical_formula_sum            'C46 H56 Mo5 N8 Ni2 O34 P2'
_chemical_formula_weight         1924.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-08-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.360(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6913(3)
_cell_length_b                   21.5989(5)
_cell_length_c                   26.9587(10)
_cell_measurement_reflns_used    14594
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.5370
_cell_measurement_theta_min      3.6010
_cell_volume                     6795.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0359
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -2.00  82.00   1.00    7.50    --   14.24  57.00-150.00   84
  2  ω    -12.00  82.00   1.00    7.50    --   14.24  77.00 150.00   94
  3  ω      7.00  42.00   1.00    7.50    --   14.24  57.00 -90.00   35
  4  ω    -55.00  26.00   1.00    7.50    --   14.24 -38.00  60.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258464000
_diffrn_orient_matrix_UB_12      -0.0292118000
_diffrn_orient_matrix_UB_13      0.0050373000
_diffrn_orient_matrix_UB_21      0.0468131000
_diffrn_orient_matrix_UB_22      0.0148614000
_diffrn_orient_matrix_UB_23      0.0130116000
_diffrn_orient_matrix_UB_31      -0.0288779000
_diffrn_orient_matrix_UB_32      -0.0020674000
_diffrn_orient_matrix_UB_33      0.0223590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45334
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         3.325
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0216P)²+8.9611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12841
_reflns_number_total             15877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c14431_si_002.cif
_cod_data_source_block           NiP2Mo5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_colour_primary' value 'Green' was changed
to 'green' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518239
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Ni1 Mo1 P1 N1 C1 O1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.723
_shelx_estimated_absorpt_t_min   0.676
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O4W(0.5) H4WA(0.5) H4WB(0.5) O6W(0.5) H6WA(0.5) H6WB(0.5) O7W(0.5)
 O10W(0.5) O11W(0.5) O12W(0.5)
3.a Free rotating group:
 O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O8W(H8WA,
 H8WB), O9W(H9WA,H9WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C4AA(H4AA,H4AB), C5AA(H5AA,H5AB)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22A), C23(H23), C24(H24A), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C82(H82)
3.e Tetrahedral OH refined with riding coordinates:
 O22(H22)
3.f Idealised tetrahedral OH refined as rotating group:
 O24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_oxdiff_exptl_absorpt_empirical_full_min 0.918
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.61185(3) 0.81486(2) 0.55370(2) 0.02304(7) Uani 1 1 d . . . . .
Mo2 Mo 0.61285(2) 0.66233(2) 0.58369(2) 0.02104(7) Uani 1 1 d . . . . .
Mo3 Mo 0.88629(3) 0.61821(2) 0.61184(2) 0.02753(8) Uani 1 1 d . . . . .
Mo4 Mo 0.88364(3) 0.86553(2) 0.54862(2) 0.02971(8) Uani 1 1 d . . . . .
Mo5 Mo 1.06005(3) 0.74278(2) 0.60816(2) 0.03355(9) Uani 1 1 d . . . . .
Ni1 Ni 0.47670(4) 0.55795(2) 0.67072(2) 0.02639(11) Uani 1 1 d . . . . .
Ni2 Ni 0.36775(4) 0.80422(2) 0.46356(2) 0.02769(11) Uani 1 1 d . . . . .
P1 P 0.79992(8) 0.76519(4) 0.64691(3) 0.02302(19) Uani 1 1 d . . . . .
P2 P 0.83034(8) 0.71999(4) 0.51499(3) 0.02429(19) Uani 1 1 d . . . . .
O1 O 0.5217(2) 0.80253(11) 0.50133(9) 0.0315(6) Uani 1 1 d . . . . .
O1W O 0.3677(2) 0.62450(13) 0.69634(12) 0.0505(8) Uani 1 1 d . . . . .
H1WA H 0.2994 0.6099 0.6968 0.076 Uiso 1 1 d GR . . . .
H1WB H 0.3668 0.6562 0.6770 0.076 Uiso 1 1 d GR . . . .
O2 O 0.70418(19) 0.72320(10) 0.52799(8) 0.0243(5) Uani 1 1 d . . . . .
O2W O 0.3254(2) 0.72572(12) 0.50646(11) 0.0458(8) Uani 1 1 d . . . . .
H2WA H 0.2776 0.7359 0.5278 0.069 Uiso 1 1 d GR . . . .
H2WB H 0.3861 0.7115 0.5216 0.069 Uiso 1 1 d GR . . . .
O3 O 0.76936(19) 0.80528(10) 0.60040(8) 0.0228(5) Uani 1 1 d . . . . .
O4 O 0.56431(18) 0.74481(10) 0.59426(8) 0.0226(5) Uani 1 1 d . . . . .
O5 O 0.5426(2) 0.86747(11) 0.58740(10) 0.0355(6) Uani 1 1 d . . . . .
O6 O 0.7224(2) 0.86552(11) 0.52466(9) 0.0300(6) Uani 1 1 d . . . . .
O7 O 0.5184(2) 0.64015(11) 0.53609(9) 0.0318(6) Uani 1 1 d . . . . .
O8 O 0.73936(19) 0.61049(10) 0.57392(9) 0.0261(5) Uani 1 1 d . . . . .
O9 O 0.76612(19) 0.69725(10) 0.63725(9) 0.0239(5) Uani 1 1 d . . . . .
O10 O 0.5577(2) 0.62832(10) 0.63531(9) 0.0276(5) Uani 1 1 d . . . . .
O11 O 0.9258(2) 0.77216(11) 0.66174(9) 0.0314(6) Uani 1 1 d . . . . .
O12 O 1.1600(2) 0.76921(13) 0.65162(12) 0.0501(8) Uani 1 1 d . . . . .
O13 O 1.0154(2) 0.66511(11) 0.63719(10) 0.0330(6) Uani 1 1 d . . . . .
O14 O 0.90670(19) 0.69685(10) 0.55980(9) 0.0268(5) Uani 1 1 d . . . . .
O15 O 1.0069(2) 0.81631(11) 0.57709(11) 0.0362(6) Uani 1 1 d . . . . .
O16 O 1.1448(2) 0.71501(13) 0.56334(12) 0.0478(8) Uani 1 1 d . . . . .
O17 O 0.9536(2) 0.56336(12) 0.57827(11) 0.0434(7) Uani 1 1 d . . . . .
O18 O 0.8585(2) 0.58095(12) 0.66556(11) 0.0407(7) Uani 1 1 d . . . . .
O19 O 0.8789(2) 0.92084(12) 0.59347(11) 0.0434(7) Uani 1 1 d . . . . .
O20 O 0.9433(2) 0.90378(12) 0.50177(11) 0.0467(8) Uani 1 1 d . . . . .
O21 O 0.8721(2) 0.78161(11) 0.49737(9) 0.0311(6) Uani 1 1 d . . . . .
O22 O 0.6199(4) 0.94710(15) 0.73198(14) 0.0795(12) Uani 1 1 d . . . . .
H22 H 0.5609 0.9556 0.7456 0.119 Uiso 1 1 calc R . . . .
O23 O 0.6042(4) 0.85892(16) 0.76970(14) 0.0799(13) Uani 1 1 d . . . . .
O24 O 1.0203(3) 0.55187(14) 0.45028(13) 0.0593(9) Uani 1 1 d . . . . .
H24 H 1.0207 0.5191 0.4349 0.089 Uiso 1 1 calc GR . . . .
O25 O 0.9321(4) 0.58526(17) 0.38082(14) 0.0855(13) Uani 1 1 d . . . . .
N1 N 0.4081(3) 0.49078(14) 0.71519(12) 0.0362(8) Uani 1 1 d . . . . .
N2 N 0.5824(3) 0.56622(14) 0.73411(11) 0.0335(7) Uani 1 1 d . . . . .
N3 N 0.5791(2) 0.49335(13) 0.63702(11) 0.0267(6) Uani 1 1 d . . . . .
N4 N 0.3779(2) 0.53917(14) 0.60612(11) 0.0292(7) Uani 1 1 d . . . . .
N5 N 0.4195(3) 0.88234(14) 0.42520(12) 0.0322(7) Uani 1 1 d . . . . .
N6 N 0.3130(3) 0.87393(14) 0.50877(12) 0.0319(7) Uani 1 1 d . . . . .
N7 N 0.4166(3) 0.74334(14) 0.41026(12) 0.0324(7) Uani 1 1 d . . . . .
N8 N 0.2168(3) 0.79625(15) 0.42112(13) 0.0369(8) Uani 1 1 d . . . . .
C0AA C 0.6419(4) 0.88873(19) 0.73744(16) 0.0414(10) Uani 1 1 d . . . . .
C1 C 0.6676(4) 0.6075(2) 0.74099(16) 0.0421(10) Uani 1 1 d . . . . .
H1 H 0.6821 0.6349 0.7155 0.051 Uiso 1 1 calc R . . . .
C1AA C 0.7222(4) 0.86401(19) 0.70108(17) 0.0456(11) Uani 1 1 d . . . . .
H1AA H 0.8000 0.8751 0.7121 0.055 Uiso 1 1 calc R . . . .
H1AB H 0.7051 0.8834 0.6690 0.055 Uiso 1 1 calc R . . . .
C2 C 0.7339(4) 0.6104(2) 0.78467(18) 0.0592(13) Uani 1 1 d . . . . .
H2 H 0.7926 0.6394 0.7887 0.071 Uiso 1 1 calc R . . . .
C2AA C 0.7148(3) 0.79380(16) 0.69500(13) 0.0301(8) Uani 1 1 d . . . . .
H2AA H 0.6355 0.7822 0.6875 0.036 Uiso 1 1 calc R . . . .
H2AB H 0.7398 0.7743 0.7262 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7126(5) 0.5703(3) 0.82213(19) 0.0704(16) Uani 1 1 d . . . . .
H3 H 0.7563 0.5721 0.8520 0.084 Uiso 1 1 calc R . . . .
C3AA C 0.9686(4) 0.5944(2) 0.42250(18) 0.0437(11) Uani 1 1 d . . . . .
C4 C 0.6263(5) 0.5273(2) 0.81560(17) 0.0591(13) Uani 1 1 d . . . . .
H4 H 0.6113 0.4996 0.8408 0.071 Uiso 1 1 calc R . . . .
C4AA C 0.9600(4) 0.65472(19) 0.44975(18) 0.0474(12) Uani 1 1 d . . . . .
H4AA H 0.9785 0.6886 0.4280 0.057 Uiso 1 1 calc R . . . .
H4AB H 1.0146 0.6551 0.4782 0.057 Uiso 1 1 calc R . . . .
C5 C 0.5624(4) 0.52590(19) 0.77084(14) 0.0373(9) Uani 1 1 d . . . . .
C5AA C 0.8394(3) 0.66345(17) 0.46702(15) 0.0343(9) Uani 1 1 d . . . . .
H5AA H 0.8121 0.6241 0.4790 0.041 Uiso 1 1 calc R . . . .
H5AB H 0.7892 0.6757 0.4388 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4681(4) 0.48132(19) 0.75894(16) 0.0417(10) Uani 1 1 d . . . . .
C7 C 0.4411(5) 0.4328(2) 0.78990(19) 0.0617(14) Uani 1 1 d . . . . .
H7 H 0.4840 0.4261 0.8196 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3508(6) 0.3948(2) 0.7762(2) 0.0750(18) Uani 1 1 d . . . . .
H8 H 0.3319 0.3621 0.7966 0.090 Uiso 1 1 calc R . . . .
C9 C 0.2886(5) 0.4055(2) 0.7326(2) 0.0676(16) Uani 1 1 d . . . . .
H9 H 0.2264 0.3804 0.7230 0.081 Uiso 1 1 calc R . . . .
C10 C 0.3193(4) 0.4536(2) 0.70295(18) 0.0492(12) Uani 1 1 d . . . . .
H10 H 0.2769 0.4607 0.6732 0.059 Uiso 1 1 calc R . . . .
C11 C 0.6835(3) 0.47441(17) 0.65348(15) 0.0330(9) Uani 1 1 d . . . . .
H11 H 0.7145 0.4900 0.6835 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7468(3) 0.43283(19) 0.62794(16) 0.0406(10) Uani 1 1 d . . . . .
H12 H 0.8193 0.4208 0.6404 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7014(4) 0.40937(19) 0.58382(16) 0.0407(10) Uani 1 1 d . . . . .
H13 H 0.7430 0.3813 0.5659 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5934(3) 0.42786(17) 0.56623(15) 0.0347(9) Uani 1 1 d . . . . .
H14 H 0.5607 0.4119 0.5366 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5346(3) 0.47049(16) 0.59344(13) 0.0275(8) Uani 1 1 d . . . . .
C16 C 0.4202(3) 0.49517(16) 0.57665(14) 0.0287(8) Uani 1 1 d . . . . .
C17 C 0.3608(3) 0.47557(19) 0.53353(15) 0.0380(9) Uani 1 1 d . . . . .
H17 H 0.3900 0.4444 0.5141 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2566(3) 0.5034(2) 0.51988(16) 0.0429(10) Uani 1 1 d . . . . .
H18 H 0.2148 0.4909 0.4912 0.051 Uiso 1 1 calc R . . . .
C19 C 0.2159(3) 0.5495(2) 0.54900(16) 0.0428(10) Uani 1 1 d . . . . .
H19 H 0.1473 0.5693 0.5398 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2777(3) 0.56617(19) 0.59195(16) 0.0377(9) Uani 1 1 d . . . . .
H20 H 0.2492 0.5971 0.6118 0.045 Uiso 1 1 calc R . . . .
C21 C 0.4785(4) 0.8834(2) 0.38472(17) 0.0457(11) Uani 1 1 d . . . . .
H21 H 0.4994 0.8460 0.3707 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5105(4) 0.9381(2) 0.36239(19) 0.0617(14) Uani 1 1 d . . . . .
H22A H 0.5523 0.9377 0.3341 0.074 Uiso 1 1 calc R . . . .
C23 C 0.4785(5) 0.9929(2) 0.3834(2) 0.0647(15) Uani 1 1 d . . . . .
H23 H 0.4985 1.0303 0.3692 0.078 Uiso 1 1 calc R . . . .
C24 C 0.4178(5) 0.9925(2) 0.42481(19) 0.0579(13) Uani 1 1 d . . . . .
H24A H 0.3951 1.0295 0.4389 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3901(3) 0.93665(18) 0.44577(16) 0.0374(9) Uani 1 1 d . . . . .
C26 C 0.3276(3) 0.93204(18) 0.49167(15) 0.0359(9) Uani 1 1 d . . . . .
C27 C 0.2869(5) 0.9827(2) 0.5168(2) 0.0637(14) Uani 1 1 d . . . . .
H27 H 0.2964 1.0225 0.5045 0.076 Uiso 1 1 calc R . . . .
C28 C 0.2322(5) 0.9735(3) 0.5601(2) 0.0749(17) Uani 1 1 d . . . . .
H28 H 0.2044 1.0071 0.5773 0.090 Uiso 1 1 calc R . . . .
C29 C 0.2193(4) 0.9149(2) 0.5773(2) 0.0625(14) Uani 1 1 d . . . . .
H29 H 0.1823 0.9079 0.6064 0.075 Uiso 1 1 calc R . . . .
C30 C 0.2613(4) 0.8666(2) 0.55131(17) 0.0460(11) Uani 1 1 d . . . . .
H30 H 0.2537 0.8267 0.5638 0.055 Uiso 1 1 calc R . . . .
C31 C 0.5200(4) 0.71740(19) 0.40828(16) 0.0428(10) Uani 1 1 d . . . . .
H31 H 0.5736 0.7229 0.4348 0.051 Uiso 1 1 calc R . . . .
C32 C 0.5495(4) 0.6825(2) 0.36790(19) 0.0561(13) Uani 1 1 d . . . . .
H32 H 0.6221 0.6650 0.3670 0.067 Uiso 1 1 calc R . . . .
C33 C 0.4693(5) 0.6742(2) 0.32928(19) 0.0618(14) Uani 1 1 d . . . . .
H33 H 0.4873 0.6510 0.3017 0.074 Uiso 1 1 calc R . . . .
C34 C 0.3624(4) 0.7000(2) 0.33125(17) 0.0515(12) Uani 1 1 d . . . . .
H34 H 0.3076 0.6945 0.3052 0.062 Uiso 1 1 calc R . . . .
C35 C 0.3376(4) 0.73446(18) 0.37253(15) 0.0375(9) Uani 1 1 d . . . . .
C36 C 0.2248(4) 0.76353(19) 0.37919(15) 0.0390(10) Uani 1 1 d . . . . .
C37 C 0.1325(4) 0.7578(2) 0.34543(18) 0.0599(13) Uani 1 1 d . . . . .
H37 H 0.1377 0.7340 0.3169 0.072 Uiso 1 1 calc R . . . .
C38 C 0.0235(4) 0.8211(3) 0.3977(2) 0.0692(16) Uani 1 1 d . . . . .
H38 H -0.0443 0.8409 0.4048 0.083 Uiso 1 1 calc R . . . .
C39 C 0.1173(4) 0.8240(2) 0.42967(19) 0.0544(12) Uani 1 1 d . . . . .
H39 H 0.1124 0.8463 0.4590 0.065 Uiso 1 1 calc R . . . .
C82 C 0.0315(4) 0.7882(3) 0.3548(2) 0.0770(17) Uani 1 1 d . . . . .
H82 H -0.0309 0.7861 0.3318 0.092 Uiso 1 1 calc R . . . .
O3W O 0.3947(3) 0.74463(17) 0.66538(14) 0.0636(10) Uani 1 1 d . . . . .
H3WA H 0.3308 0.7623 0.6585 0.095 Uiso 1 1 d G . . . .
H3WB H 0.4419 0.7549 0.6440 0.095 Uiso 1 1 d G . . . .
O4W O 0.3925(7) 0.7853(4) 0.7631(3) 0.076(2) Uani 0.5 1 d . . P . .
H4WA H 0.3916 0.7644 0.7364 0.115 Uiso 0.5 1 d G . P . .
H4WB H 0.4510 0.8087 0.7649 0.115 Uiso 0.5 1 d G . P . .
O5W O 0.7344(4) 0.8293(3) 0.4126(2) 0.131(2) Uani 1 1 d . . . . .
H5WA H 0.7815 0.8147 0.4349 0.197 Uiso 1 1 d G . . . .
H5WB H 0.7580 0.8659 0.4078 0.197 Uiso 1 1 d G . . . .
O6W O 1.0155(12) 0.9626(4) 0.4176(4) 0.141(5) Uani 0.5 1 d . . P . .
H6WA H 0.9924 0.9985 0.4088 0.212 Uiso 0.5 1 d G . P . .
H6WB H 0.9779 0.9501 0.4417 0.212 Uiso 0.5 1 d G . P . .
O7W O 0.1813(10) 1.0803(6) 0.6565(5) 0.170(5) Uani 0.5 1 d . . P . .
O8W O 0.4783(3) 0.99147(17) 0.79683(13) 0.0655(10) Uani 1 1 d . . . . .
H8WA H 0.4528 0.9736 0.8221 0.098 Uiso 1 1 d G . . . .
H8WB H 0.5329 1.0228 0.8091 0.098 Uiso 1 1 d G . . . .
O9W O 0.0035(9) 0.6951(4) 0.7534(2) 0.185(3) Uani 1 1 d . . . . .
H9WA H -0.0101 0.6730 0.7276 0.277 Uiso 1 1 d G . . . .
H9WB H 0.0551 0.7230 0.7453 0.277 Uiso 1 1 d G . . . .
O10W O 0.2172(7) 0.7258(6) 0.8104(4) 0.133(4) Uani 0.5 1 d . . P . .
O11W O 0.1420(10) 0.6065(5) 0.7184(5) 0.097(3) Uani 0.5 1 d . . P . .
O12W O 0.1797(10) 0.5872(5) 0.7485(4) 0.098(4) Uani 0.5 1 d . . P . .
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'
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'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 84.22(10) . . ?
O1 Mo1 O3 155.44(10) . . ?
O1 Mo1 O4 99.02(11) . . ?
O1 Mo1 O6 98.56(11) . . ?
O3 Mo1 O2 72.94(8) . . ?
O4 Mo1 O2 70.69(8) . . ?
O4 Mo1 O3 82.10(9) . . ?
O5 Mo1 O1 104.71(13) . . ?
O5 Mo1 O2 162.98(10) . . ?
O5 Mo1 O3 99.69(11) . . ?
O5 Mo1 O4 93.36(11) . . ?
O5 Mo1 O6 101.14(11) . . ?
O6 Mo1 O2 91.61(9) . . ?
O6 Mo1 O3 73.74(10) . . ?
O6 Mo1 O4 153.52(10) . . ?
O2 Mo2 O9 81.49(8) . . ?
O4 Mo2 O2 73.51(8) . . ?
O4 Mo2 O9 80.27(9) . . ?
O7 Mo2 O2 88.54(10) . . ?
O7 Mo2 O4 100.95(11) . . ?
O7 Mo2 O8 101.89(11) . . ?
O7 Mo2 O9 169.20(10) . . ?
O7 Mo2 O10 103.25(12) . . ?
O8 Mo2 O2 81.40(9) . . ?
O8 Mo2 O4 145.38(10) . . ?
O8 Mo2 O9 72.63(9) . . ?
O10 Mo2 O2 167.02(10) . . ?
O10 Mo2 O4 98.56(10) . . ?
O10 Mo2 O8 101.11(10) . . ?
O10 Mo2 O9 87.09(10) . . ?
O8 Mo3 O9 71.99(9) . . ?
O8 Mo3 O14 81.88(9) . . ?
O13 Mo3 O8 152.16(10) . . ?
O13 Mo3 O9 89.07(9) . . ?
O13 Mo3 O14 73.09(10) . . ?
O14 Mo3 O9 73.49(8) . . ?
O17 Mo3 O8 94.68(12) . . ?
O17 Mo3 O9 164.46(12) . . ?
O17 Mo3 O13 100.27(12) . . ?
O17 Mo3 O14 97.22(11) . . ?
O18 Mo3 O8 101.48(12) . . ?
O18 Mo3 O9 87.02(11) . . ?
O18 Mo3 O13 97.59(12) . . ?
O18 Mo3 O14 158.28(11) . . ?
O18 Mo3 O17 103.83(13) . . ?
O6 Mo4 O3 68.27(9) . . ?
O6 Mo4 O21 77.19(10) . . ?
O15 Mo4 O3 84.05(9) . . ?
O15 Mo4 O6 145.10(10) . . ?
O15 Mo4 O21 79.49(10) . . ?
O19 Mo4 O3 85.65(11) . . ?
O19 Mo4 O6 99.41(12) . . ?
O19 Mo4 O15 99.22(13) . . ?
O19 Mo4 O21 170.21(11) . . ?
O20 Mo4 O3 167.36(12) . . ?
O20 Mo4 O6 100.66(13) . . ?
O20 Mo4 O15 103.68(13) . . ?
O20 Mo4 O19 102.68(14) . . ?
O20 Mo4 O21 87.02(11) . . ?
O21 Mo4 O3 84.56(8) . . ?
O11 Mo5 O14 86.47(8) . . ?
O12 Mo5 O11 86.61(12) . . ?
O12 Mo5 O13 101.69(13) . . ?
O12 Mo5 O14 169.73(12) . . ?
O12 Mo5 O15 102.61(13) . . ?
O12 Mo5 O16 101.57(14) . . ?
O13 Mo5 O11 76.91(10) . . ?
O13 Mo5 O14 69.31(9) . . ?
O15 Mo5 O11 79.97(10) . . ?
O15 Mo5 O13 145.15(10) . . ?
O15 Mo5 O14 83.64(10) . . ?
O16 Mo5 O11 171.60(12) . . ?
O16 Mo5 O13 99.35(12) . . ?
O16 Mo5 O14 85.17(12) . . ?
O16 Mo5 O15 99.83(13) . . ?
O1W Ni1 N1 91.53(12) . . ?
O1W Ni1 N3 173.64(12) . . ?
O1W Ni1 N4 95.33(13) . . ?
O10 Ni1 O1W 87.16(10) . . ?
O10 Ni1 N1 172.10(12) . . ?
O10 Ni1 N2 92.92(11) . . ?
O10 Ni1 N3 90.04(10) . . ?
O10 Ni1 N4 90.20(11) . . ?
N1 Ni1 N3 92.01(12) . . ?
N2 Ni1 O1W 90.82(13) . . ?
N2 Ni1 N1 79.31(13) . . ?
N2 Ni1 N3 95.04(12) . . ?
N2 Ni1 N4 173.24(12) . . ?
N4 Ni1 N1 97.68(13) . . ?
N4 Ni1 N3 78.95(12) . . ?
O1 Ni2 O2W 86.59(11) . . ?
O1 Ni2 N5 89.36(11) . . ?
O1 Ni2 N6 90.79(11) . . ?
O1 Ni2 N7 93.72(12) . . ?
O1 Ni2 N8 173.11(12) . . ?
N5 Ni2 O2W 175.81(12) . . ?
N6 Ni2 O2W 99.81(12) . . ?
N6 Ni2 N5 79.15(12) . . ?
N7 Ni2 O2W 87.32(12) . . ?
N7 Ni2 N5 94.04(12) . . ?
N7 Ni2 N6 171.79(13) . . ?
N8 Ni2 O2W 90.92(12) . . ?
N8 Ni2 N5 93.22(12) . . ?
N8 Ni2 N6 95.96(13) . . ?
N8 Ni2 N7 79.74(13) . . ?
O3 P1 C2AA 106.37(15) . . ?
O9 P1 O3 110.59(13) . . ?
O9 P1 C2AA 107.68(15) . . ?
O11 P1 O3 109.50(14) . . ?
O11 P1 O9 112.14(13) . . ?
O11 P1 C2AA 110.40(16) . . ?
O2 P2 O14 110.79(13) . . ?
O2 P2 C5AA 107.12(16) . . ?
O14 P2 C5AA 106.81(17) . . ?
O21 P2 O2 111.45(13) . . ?
O21 P2 O14 110.49(14) . . ?
O21 P2 C5AA 110.01(16) . . ?
Mo1 O1 Ni2 153.06(15) . . ?
Ni1 O1W H1WA 110.0 . . ?
Ni1 O1W H1WB 109.7 . . ?
H1WA O1W H1WB 108.8 . . ?
Mo2 O2 Mo1 92.84(8) . . ?
P2 O2 Mo1 124.20(12) . . ?
P2 O2 Mo2 127.60(13) . . ?
Ni2 O2W H2WA 110.1 . . ?
Ni2 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.1 . . ?
Mo1 O3 Mo4 95.39(8) . . ?
P1 O3 Mo1 131.92(13) . . ?
P1 O3 Mo4 132.15(13) . . ?
Mo2 O4 Mo1 122.86(11) . . ?
Mo1 O6 Mo4 122.03(13) . . ?
Mo2 O8 Mo3 123.29(12) . . ?
Mo3 O9 Mo2 92.02(8) . . ?
P1 O9 Mo2 125.96(13) . . ?
P1 O9 Mo3 126.39(12) . . ?
Mo2 O10 Ni1 152.95(14) . . ?
P1 O11 Mo5 120.00(14) . . ?
Mo3 O13 Mo5 122.74(13) . . ?
Mo3 O14 Mo5 94.49(9) . . ?
P2 O14 Mo3 131.50(13) . . ?
P2 O14 Mo5 132.78(13) . . ?
Mo5 O15 Mo4 150.14(13) . . ?
P2 O21 Mo4 121.41(14) . . ?
C0AA O22 H22 109.5 . . ?
C3AA O24 H24 109.5 . . ?
C6 N1 Ni1 114.3(3) . . ?
C10 N1 Ni1 126.7(3) . . ?
C10 N1 C6 118.7(4) . . ?
C1 N2 Ni1 125.3(3) . . ?
C1 N2 C5 119.1(4) . . ?
C5 N2 Ni1 115.6(3) . . ?
C11 N3 Ni1 126.7(3) . . ?
C11 N3 C15 118.3(3) . . ?
C15 N3 Ni1 115.0(2) . . ?
C16 N4 Ni1 115.3(2) . . ?
C20 N4 Ni1 126.0(3) . . ?
C20 N4 C16 118.8(3) . . ?
C21 N5 Ni2 127.0(3) . . ?
C21 N5 C25 118.7(3) . . ?
C25 N5 Ni2 114.2(3) . . ?
C26 N6 Ni2 115.2(3) . . ?
C30 N6 Ni2 126.3(3) . . ?
C30 N6 C26 118.4(3) . . ?
C31 N7 Ni2 125.9(3) . . ?
C31 N7 C35 119.5(3) . . ?
C35 N7 Ni2 114.4(3) . . ?
C36 N8 Ni2 114.5(3) . . ?
C39 N8 Ni2 126.4(3) . . ?
C39 N8 C36 119.0(4) . . ?
O22 C0AA C1AA 113.7(4) . . ?
O23 C0AA O22 122.2(4) . . ?
O23 C0AA C1AA 124.1(4) . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.8(4) . . ?
C2 C1 H1 119.1 . . ?
C0AA C1AA H1AA 109.0 . . ?
C0AA C1AA H1AB 109.0 . . ?
C0AA C1AA C2AA 113.0(3) . . ?
H1AA C1AA H1AB 107.8 . . ?
C2AA C1AA H1AA 109.0 . . ?
C2AA C1AA H1AB 109.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
P1 C2AA H2AA 109.0 . . ?
P1 C2AA H2AB 109.0 . . ?
C1AA C2AA P1 112.9(3) . . ?
C1AA C2AA H2AA 109.0 . . ?
C1AA C2AA H2AB 109.0 . . ?
H2AA C2AA H2AB 107.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
O24 C3AA C4AA 111.7(4) . . ?
O25 C3AA O24 123.4(4) . . ?
O25 C3AA C4AA 124.9(5) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
C3AA C4AA H4AA 109.6 . . ?
C3AA C4AA H4AB 109.6 . . ?
C3AA C4AA C5AA 110.3(3) . . ?
H4AA C4AA H4AB 108.1 . . ?
C5AA C4AA H4AA 109.6 . . ?
C5AA C4AA H4AB 109.6 . . ?
N2 C5 C4 121.3(4) . . ?
N2 C5 C6 114.7(4) . . ?
C4 C5 C6 124.0(4) . . ?
P2 C5AA H5AA 108.8 . . ?
P2 C5AA H5AB 108.8 . . ?
C4AA C5AA P2 113.7(3) . . ?
C4AA C5AA H5AA 108.8 . . ?
C4AA C5AA H5AB 108.8 . . ?
H5AA C5AA H5AB 107.7 . . ?
N1 C6 C5 115.5(3) . . ?
N1 C6 C7 121.0(4) . . ?
C7 C6 C5 123.5(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
N1 C10 C9 122.5(5) . . ?
N1 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 H11 118.6 . . ?
N3 C11 C12 122.8(4) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 C16 115.3(3) . . ?
C14 C15 C16 122.9(3) . . ?
N4 C16 C15 115.3(3) . . ?
N4 C16 C17 121.7(3) . . ?
C17 C16 C15 123.0(3) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 122.1(4) . . ?
N4 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N5 C21 H21 118.7 . . ?
N5 C21 C22 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22A 121.0 . . ?
C23 C22 C21 117.9(4) . . ?
C23 C22 H22A 121.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24A 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24A 120.4 . . ?
N5 C25 C24 121.3(4) . . ?
N5 C25 C26 115.8(3) . . ?
C24 C25 C26 122.8(4) . . ?
N6 C26 C25 115.3(3) . . ?
N6 C26 C27 120.9(4) . . ?
C27 C26 C25 123.8(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 122.9(4) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N7 C31 H31 119.1 . . ?
N7 C31 C32 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
N7 C35 C34 121.1(4) . . ?
N7 C35 C36 115.1(3) . . ?
C34 C35 C36 123.8(4) . . ?
N8 C36 C35 115.6(4) . . ?
N8 C36 C37 121.0(4) . . ?
C37 C36 C35 123.4(4) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C82 118.7(5) . . ?
C82 C37 H37 120.7 . . ?
C39 C38 H38 121.0 . . ?
C39 C38 C82 118.0(5) . . ?
C82 C38 H38 121.0 . . ?
N8 C39 C38 123.2(5) . . ?
N8 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C37 C82 H82 119.9 . . ?
C38 C82 C37 120.2(5) . . ?
C38 C82 H82 119.9 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 109.4 . . ?
H8WA O8W H8WB 107.3 . . ?
H9WA O9W H9WB 106.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.732(3) . ?
Mo1 O2 2.378(2) . ?
Mo1 O3 2.179(2) . ?
Mo1 O4 1.966(2) . ?
Mo1 O5 1.690(2) . ?
Mo1 O6 1.897(2) . ?
Mo2 O2 2.305(2) . ?
Mo2 O4 1.896(2) . ?
Mo2 O7 1.712(2) . ?
Mo2 O8 1.886(2) . ?
Mo2 O9 2.358(2) . ?
Mo2 O10 1.731(2) . ?
Mo3 O8 1.954(2) . ?
Mo3 O9 2.339(2) . ?
Mo3 O13 1.911(2) . ?
Mo3 O14 2.225(2) . ?
Mo3 O17 1.710(3) . ?
Mo3 O18 1.704(3) . ?
Mo4 O3 2.376(2) . ?
Mo4 O6 1.957(2) . ?
Mo4 O15 1.915(3) . ?
Mo4 O19 1.703(3) . ?
Mo4 O20 1.693(3) . ?
Mo4 O21 2.278(2) . ?
Mo5 O11 2.285(2) . ?
Mo5 O12 1.704(3) . ?
Mo5 O13 1.936(2) . ?
Mo5 O14 2.372(2) . ?
Mo5 O15 1.884(3) . ?
Mo5 O16 1.715(3) . ?
Ni1 O1W 2.066(3) . ?
Ni1 O10 2.055(2) . ?
Ni1 N1 2.073(3) . ?
Ni1 N2 2.057(3) . ?
Ni1 N3 2.082(3) . ?
Ni1 N4 2.072(3) . ?
Ni2 O1 2.016(2) . ?
Ni2 O2W 2.127(3) . ?
Ni2 N5 2.087(3) . ?
Ni2 N6 2.063(3) . ?
Ni2 N7 2.054(3) . ?
Ni2 N8 2.053(3) . ?
P1 O3 1.548(2) . ?
P1 O9 1.538(2) . ?
P1 O11 1.509(3) . ?
P1 C2AA 1.790(3) . ?
P2 O2 1.537(2) . ?
P2 O14 1.543(3) . ?
P2 O21 1.504(2) . ?
P2 C5AA 1.786(4) . ?
O1W H1WA 0.8604 . ?
O1W H1WB 0.8599 . ?
O2W H2WA 0.8545 . ?
O2W H2WB 0.8548 . ?
O22 H22 0.8200 . ?
O22 C0AA 1.293(5) . ?
O23 C0AA 1.187(5) . ?
O24 H24 0.8200 . ?
O24 C3AA 1.310(5) . ?
O25 C3AA 1.194(5) . ?
N1 C6 1.352(5) . ?
N1 C10 1.338(5) . ?
N2 C1 1.341(5) . ?
N2 C5 1.350(5) . ?
N3 C11 1.338(4) . ?
N3 C15 1.350(4) . ?
N4 C16 1.351(4) . ?
N4 C20 1.344(5) . ?
N5 C21 1.325(5) . ?
N5 C25 1.351(5) . ?
N6 C26 1.351(5) . ?
N6 C30 1.336(5) . ?
N7 C31 1.336(5) . ?
N7 C35 1.347(5) . ?
N8 C36 1.341(5) . ?
N8 C39 1.341(5) . ?
C0AA C1AA 1.496(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(6) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C2AA 1.527(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(7) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C3AA C4AA 1.503(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C5AA 1.522(5) . ?
C5 C6 1.485(6) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(5) . ?
C15 C16 1.485(5) . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.388(6) . ?
C22 H22A 0.9300 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(7) . ?
C24 H24A 0.9300 . ?
C24 C25 1.379(6) . ?
C25 C26 1.477(6) . ?
C26 C27 1.385(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(6) . ?
C35 C36 1.481(6) . ?
C36 C37 1.376(6) . ?
C37 H37 0.9300 . ?
C37 C82 1.387(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.357(6) . ?
C38 C82 1.365(7) . ?
C39 H39 0.9300 . ?
C82 H82 0.9300 . ?
O3W H3WA 0.8496 . ?
O3W H3WB 0.8506 . ?
O4W H4WA 0.8493 . ?
O4W H4WB 0.8491 . ?
O5W H5WA 0.8505 . ?
O5W H5WB 0.8497 . ?
O6W H6WA 0.8503 . ?
O6W H6WB 0.8506 . ?
O8W H8WA 0.8511 . ?
O8W H8WB 0.9750 . ?
O9W H9WA 0.8508 . ?
O9W H9WB 0.8902 . ?
O11W O12W 0.993(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C6 C5 8.1(4) . . . . ?
Ni1 N1 C6 C7 -172.0(3) . . . . ?
Ni1 N1 C10 C9 171.9(3) . . . . ?
Ni1 N2 C1 C2 179.4(3) . . . . ?
Ni1 N2 C5 C4 -179.0(3) . . . . ?
Ni1 N2 C5 C6 1.0(4) . . . . ?
Ni1 N3 C11 C12 -177.9(3) . . . . ?
Ni1 N3 C15 C14 179.0(3) . . . . ?
Ni1 N3 C15 C16 0.1(4) . . . . ?
Ni1 N4 C16 C15 -4.2(4) . . . . ?
Ni1 N4 C16 C17 176.7(3) . . . . ?
Ni1 N4 C20 C19 -178.0(3) . . . . ?
Ni2 N5 C21 C22 -178.9(3) . . . . ?
Ni2 N5 C25 C24 -179.8(4) . . . . ?
Ni2 N5 C25 C26 0.4(4) . . . . ?
Ni2 N6 C26 C25 -5.4(4) . . . . ?
Ni2 N6 C26 C27 175.3(4) . . . . ?
Ni2 N6 C30 C29 -174.7(4) . . . . ?
Ni2 N7 C31 C32 -172.4(3) . . . . ?
Ni2 N7 C35 C34 173.0(3) . . . . ?
Ni2 N7 C35 C36 -7.5(4) . . . . ?
Ni2 N8 C36 C35 4.8(4) . . . . ?
Ni2 N8 C36 C37 -175.6(3) . . . . ?
Ni2 N8 C39 C38 173.9(4) . . . . ?
O1 Mo1 O6 Mo4 -148.98(15) . . . . ?
O2 Mo1 O1 Ni2 144.1(3) . . . . ?
O2 Mo1 O6 Mo4 -64.58(14) . . . . ?
O2 Mo2 O4 Mo1 3.07(12) . . . . ?
O2 Mo2 O8 Mo3 86.36(14) . . . . ?
O2 Mo2 O10 Ni1 -169.1(3) . . . . ?
O2 P2 O14 Mo3 46.2(2) . . . . ?
O2 P2 O14 Mo5 -117.72(17) . . . . ?
O2 P2 O21 Mo4 64.54(19) . . . . ?
O2 P2 C5AA C4AA 179.9(3) . . . . ?
O3 Mo1 O1 Ni2 165.4(2) . . . . ?
O3 Mo1 O6 Mo4 7.12(12) . . . . ?
O3 P1 O9 Mo2 -30.25(19) . . . . ?
O3 P1 O9 Mo3 95.82(17) . . . . ?
O3 P1 O11 Mo5 -61.53(18) . . . . ?
O3 P1 C2AA C1AA -49.9(3) . . . . ?
O4 Mo1 O1 Ni2 74.7(3) . . . . ?
O4 Mo1 O6 Mo4 -17.9(3) . . . . ?
O4 Mo2 O8 Mo3 42.8(3) . . . . ?
O4 Mo2 O10 Ni1 139.6(3) . . . . ?
O5 Mo1 O1 Ni2 -21.2(3) . . . . ?
O5 Mo1 O6 Mo4 104.08(16) . . . . ?
O6 Mo1 O1 Ni2 -125.2(3) . . . . ?
O7 Mo2 O4 Mo1 -82.09(15) . . . . ?
O7 Mo2 O8 Mo3 173.03(14) . . . . ?
O7 Mo2 O10 Ni1 36.1(3) . . . . ?
O8 Mo2 O4 Mo1 48.4(2) . . . . ?
O8 Mo2 O10 Ni1 -69.1(3) . . . . ?
O9 Mo2 O4 Mo1 87.00(14) . . . . ?
O9 Mo2 O8 Mo3 2.65(12) . . . . ?
O9 Mo2 O10 Ni1 -140.7(3) . . . . ?
O9 P1 O3 Mo1 50.6(2) . . . . ?
O9 P1 O3 Mo4 -118.85(16) . . . . ?
O9 P1 O11 Mo5 61.62(19) . . . . ?
O9 P1 C2AA C1AA -168.5(3) . . . . ?
O10 Mo2 O4 Mo1 172.53(14) . . . . ?
O10 Mo2 O8 Mo3 -80.71(15) . . . . ?
O11 Mo5 O15 Mo4 -55.3(3) . . . . ?
O11 P1 O3 Mo1 174.64(15) . . . . ?
O11 P1 O3 Mo4 5.2(2) . . . . ?
O11 P1 O9 Mo2 -152.78(15) . . . . ?
O11 P1 O9 Mo3 -26.7(2) . . . . ?
O11 P1 C2AA C1AA 68.8(3) . . . . ?
O12 Mo5 O15 Mo4 -139.6(3) . . . . ?
O13 Mo5 O15 Mo4 -6.4(5) . . . . ?
O14 Mo5 O15 Mo4 32.2(3) . . . . ?
O14 P2 O2 Mo1 96.97(16) . . . . ?
O14 P2 O2 Mo2 -29.8(2) . . . . ?
O14 P2 O21 Mo4 -59.11(18) . . . . ?
O14 P2 C5AA C4AA -61.3(3) . . . . ?
O16 Mo5 O15 Mo4 116.1(3) . . . . ?
O21 P2 O2 Mo1 -26.5(2) . . . . ?
O21 P2 O2 Mo2 -153.29(15) . . . . ?
O21 P2 O14 Mo3 170.26(15) . . . . ?
O21 P2 O14 Mo5 6.3(2) . . . . ?
O21 P2 C5AA C4AA 58.6(4) . . . . ?
O22 C0AA C1AA C2AA -159.4(4) . . . . ?
O23 C0AA C1AA C2AA 23.3(7) . . . . ?
O24 C3AA C4AA C5AA -102.5(5) . . . . ?
O25 C3AA C4AA C5AA 76.8(6) . . . . ?
N1 C6 C7 C8 -1.4(7) . . . . ?
N2 C1 C2 C3 -0.1(7) . . . . ?
N2 C5 C6 N1 -6.1(5) . . . . ?
N2 C5 C6 C7 173.9(4) . . . . ?
N3 C11 C12 C13 -0.3(6) . . . . ?
N3 C15 C16 N4 2.7(4) . . . . ?
N3 C15 C16 C17 -178.2(3) . . . . ?
N4 C16 C17 C18 1.9(6) . . . . ?
N5 C21 C22 C23 -0.3(8) . . . . ?
N5 C25 C26 N6 3.3(5) . . . . ?
N5 C25 C26 C27 -177.4(4) . . . . ?
N6 C26 C27 C28 0.9(7) . . . . ?
N7 C31 C32 C33 -0.6(7) . . . . ?
N7 C35 C36 N8 1.8(5) . . . . ?
N7 C35 C36 C37 -177.8(4) . . . . ?
N8 C36 C37 C82 2.0(7) . . . . ?
C0AA C1AA C2AA P1 173.9(3) . . . . ?
C1 N2 C5 C4 1.3(6) . . . . ?
C1 N2 C5 C6 -178.6(3) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2AA P1 O3 Mo1 -66.1(2) . . . . ?
C2AA P1 O3 Mo4 124.51(18) . . . . ?
C2AA P1 O9 Mo2 85.58(19) . . . . ?
C2AA P1 O9 Mo3 -148.36(17) . . . . ?
C2AA P1 O11 Mo5 -178.31(16) . . . . ?
C3 C4 C5 N2 -0.7(7) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C3AA C4AA C5AA P2 161.9(3) . . . . ?
C4 C5 C6 N1 173.9(4) . . . . ?
C4 C5 C6 C7 -6.0(7) . . . . ?
C5 N2 C1 C2 -0.9(6) . . . . ?
C5 C6 C7 C8 178.5(4) . . . . ?
C5AA P2 O2 Mo1 -146.88(18) . . . . ?
C5AA P2 O2 Mo2 86.3(2) . . . . ?
C5AA P2 O14 Mo3 -70.1(2) . . . . ?
C5AA P2 O14 Mo5 125.95(19) . . . . ?
C5AA P2 O21 Mo4 -176.80(17) . . . . ?
C6 N1 C10 C9 -1.5(6) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C8 C9 C10 N1 0.0(8) . . . . ?
C10 N1 C6 C5 -177.7(3) . . . . ?
C10 N1 C6 C7 2.3(6) . . . . ?
C11 N3 C15 C14 0.9(5) . . . . ?
C11 N3 C15 C16 -178.0(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 N3 -1.4(5) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C14 C15 C16 N4 -176.2(3) . . . . ?
C14 C15 C16 C17 2.9(5) . . . . ?
C15 N3 C11 C12 0.0(5) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
C16 N4 C20 C19 1.3(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 C19 C20 N4 0.9(6) . . . . ?
C20 N4 C16 C15 176.4(3) . . . . ?
C20 N4 C16 C17 -2.7(5) . . . . ?
C21 N5 C25 C24 1.7(6) . . . . ?
C21 N5 C25 C26 -178.1(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 N5 -1.8(7) . . . . ?
C23 C24 C25 C26 178.0(5) . . . . ?
C24 C25 C26 N6 -176.4(4) . . . . ?
C24 C25 C26 C27 2.8(7) . . . . ?
C25 N5 C21 C22 -0.6(6) . . . . ?
C25 C26 C27 C28 -178.3(5) . . . . ?
C26 N6 C30 C29 2.3(7) . . . . ?
C26 C27 C28 C29 0.0(9) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C28 C29 C30 N6 -1.5(8) . . . . ?
C30 N6 C26 C25 177.2(4) . . . . ?
C30 N6 C26 C27 -2.0(6) . . . . ?
C31 N7 C35 C34 -1.4(6) . . . . ?
C31 N7 C35 C36 178.1(3) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 N7 0.6(7) . . . . ?
C33 C34 C35 C36 -178.8(4) . . . . ?
C34 C35 C36 N8 -178.7(4) . . . . ?
C34 C35 C36 C37 1.7(7) . . . . ?
C35 N7 C31 C32 1.4(6) . . . . ?
C35 C36 C37 C82 -178.5(5) . . . . ?
C36 N8 C39 C38 -0.5(7) . . . . ?
C36 C37 C82 C38 -2.4(9) . . . . ?
C39 N8 C36 C35 179.9(4) . . . . ?
C39 N8 C36 C37 -0.6(6) . . . . ?
C39 C38 C82 C37 1.4(9) . . . . ?
C82 C38 C39 N8 0.0(9) . . . . ?
