#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:57:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062309.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_7062309
loop_
_publ_author_name
'Maurya, Mannar R.'
'Singh, Devesh'
'Avecilla, Fernando'
'Sharma, Akhilesh'
'Gupta, Puneet'
_publ_section_title
;
 Trinuclear dioxidomolybdenum(vi) complexes derived from
 benzene-1,3,5-tricarbohydrazide and study of the catalytic activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6114
_journal_page_last               6134
_journal_paper_doi               10.1039/D2NJ05936C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C51 H53 Mo3 N13 O15, H2 O'
_chemical_formula_sum            'C51 H55 Mo3 N13 O16'
_chemical_formula_weight         1393.877
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.540(15)
_cell_angle_beta                 97.066(16)
_cell_angle_gamma                100.449(16)
_cell_formula_units_Z            2
_cell_length_a                   9.410(5)
_cell_length_b                   13.710(6)
_cell_length_c                   27.128(12)
_cell_measurement_reflns_used    189591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.754
_cell_measurement_theta_min      4.460
_cell_volume                     3339(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            141006
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9931
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.24
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1404.314
_refine_diff_density_max         3.0069
_refine_diff_density_min         -1.3509
_refine_diff_density_rms         0.1480
_refine_ls_d_res_high            0.7471
_refine_ls_d_res_low             9.0949
_refine_ls_goodness_of_fit_ref   1.0707
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     770
_refine_ls_number_reflns         16684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0707
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+13.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                14113
_reflns_number_total             16684
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj05936c2.cif
_cod_data_source_block           compound3a
_cod_depositor_comments
'Adding full bibliography for 7062307--7062310.cif.'
_cod_database_code               7062309
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2W(H2Wa,H2Wb)
2.b Rotating group:
 O3W(H3Wa,H3Wb), O1W(H1Wa,H1Wb)
2.c Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C33(H33a,H33b), C47(H47a,H47b)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3D(H3D), C4(H4), C6(H6), N7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45)
2.e Idealised Me refined as rotating group:
 C1D(H1Da,H1Db,H1Dc), C2D(H2Da,H2Db,H2Dc), C18(H18a,H18b,H18c), C20(H20a,H20b,
 H20c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C46(H46a,H46b,H46c), C48(H48a,
 H48b,H48c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
_atom_site_disorder_group
Mo1 Mo 0.97332(4) -0.39983(2) 0.750197(13) 0.02486(9) Uani 1.000000 . .
O1D O 1.3341(3) 0.1753(3) 0.90042(14) 0.0392(8) Uani 1.000000 . .
O1 O 1.0960(4) -0.3911(2) 0.80306(12) 0.0357(7) Uani 1.000000 . .
N1 N 0.8546(4) -0.2681(2) 0.68046(13) 0.0262(7) Uani 1.000000 . .
C1 C 0.8852(4) -0.1116(3) 0.73959(14) 0.0222(7) Uani 1.000000 . .
N1D N 1.5582(6) 0.1484(4) 0.8909(3) 0.0656(16) Uani 1.000000 . .
C1D C 1.7062(8) 0.1457(8) 0.9165(4) 0.102(3) Uani 1.000000 . .
H1Da H 1.728(4) 0.081(2) 0.905(2) 0.152(5) Uiso 1.000000 GR .
H1Db H 1.7778(13) 0.198(4) 0.909(2) 0.152(5) Uiso 1.000000 GR .
H1Dc H 1.708(3) 0.157(6) 0.9526(5) 0.152(5) Uiso 1.000000 GR .
Mo2 Mo 1.15358(4) 0.17077(3) 0.949756(13) 0.02725(9) Uani 1.000000 . .
O2 O 0.8094(4) -0.4534(2) 0.76295(12) 0.0364(7) Uani 1.000000 . .
N2 N 0.8697(4) -0.3683(2) 0.67632(12) 0.0224(6) Uani 1.000000 . .
C2 C 0.9498(4) -0.0505(3) 0.78663(14) 0.0238(7) Uani 1.000000 . .
H2 H 1.0049(4) -0.0761(3) 0.81016(14) 0.0285(9) Uiso 1.000000 R .
C2D C 1.5290(10) 0.1307(9) 0.8369(4) 0.100(3) Uani 1.000000 . .
H2Da H 1.576(7) 0.189(2) 0.8258(4) 0.150(5) Uiso 1.000000 GR .
H2Db H 1.566(7) 0.073(4) 0.8228(4) 0.150(5) Uiso 1.000000 GR .
H2Dc H 1.4253(11) 0.118(6) 0.8258(4) 0.150(5) Uiso 1.000000 GR .
O2W O 1.1308(7) -0.4827(4) 0.5426(2) 0.0815(16) Uani 1.000000 . .
H2Wa H 1.132(10) -0.441(6) 0.570(2) 0.122(2) Uiso 1.000000 G .
H2Wb H 1.216(5) -0.466(7) 0.535(3) 0.122(2) Uiso 1.000000 G .
O3W O 0.6545(3) 0.1022(2) 0.56065(10) 0.0230(5) Uani 1.000000 . .
H3Wa H 0.6259(11) 0.101(3) 0.5295(4) 0.0344(8) Uiso 1.000000 GR .
H3Wb H 0.680(3) 0.1649(7) 0.5747(10) 0.0344(8) Uiso 1.000000 GR .
Mo3 Mo 0.46238(3) 0.02728(2) 0.594598(11) 0.01793(8) Uani 1.000000 . .
O3 O 1.0085(3) -0.5197(2) 0.70396(11) 0.0279(6) Uani 1.000000 . .
N3 N 0.8162(4) -0.7013(2) 0.59869(12) 0.0217(6) Uani 1.000000 . .
C3 C 0.9314(4) 0.0493(3) 0.79826(14) 0.0224(7) Uani 1.000000 . .
C3D C 1.4581(6) 0.1678(5) 0.9175(3) 0.0565(15) Uani 1.000000 . .
H3D H 1.4817(6) 0.1770(5) 0.9526(3) 0.0678(19) Uiso 1.000000 R .
O4 O 0.9559(3) -0.2560(2) 0.76365(11) 0.0272(6) Uani 1.000000 . .
N4 N 0.9100(3) -0.6684(2) 0.64421(12) 0.0209(6) Uani 1.000000 . .
C4 C 0.8455(4) 0.0870(3) 0.76374(14) 0.0211(7) Uani 1.000000 . .
H4 H 0.8314(4) 0.1530(3) 0.77197(14) 0.0254(8) Uiso 1.000000 R .
N5 N 1.0172(4) 0.2150(2) 0.84927(12) 0.0241(7) Uani 1.000000 . .
O5 O 1.0119(4) 0.1830(3) 0.98117(12) 0.0389(7) Uani 1.000000 . .
C5 C 0.7809(4) 0.0252(3) 0.71696(14) 0.0194(7) Uani 1.000000 . .
O6 O 1.2343(4) 0.0853(3) 0.97419(13) 0.0449(9) Uani 1.000000 . .
N6 N 1.0867(3) 0.2690(2) 0.89753(12) 0.0223(6) Uani 1.000000 . .
C6 C 0.8005(4) -0.0728(3) 0.70470(13) 0.0205(7) Uani 1.000000 . .
H6 H 0.7575(4) -0.1135(3) 0.67318(13) 0.0245(8) Uiso 1.000000 R .
O7 O 1.0505(3) 0.0785(2) 0.88454(10) 0.0271(6) Uani 1.000000 . .
N7 N 1.2848(5) 0.5570(3) 1.01811(14) 0.0355(9) Uani 1.000000 . .
H7 H 1.3118(5) 0.6162(3) 1.03768(14) 0.0426(10) Uiso 1.000000 R .
C7 C 0.9002(4) -0.2178(3) 0.72585(15) 0.0251(8) Uani 1.000000 . .
O8 O 1.2878(3) 0.2993(2) 0.98635(11) 0.0310(6) Uani 1.000000 . .
N8 N 1.3306(4) 0.4698(3) 1.02530(13) 0.0285(7) Uani 1.000000 . .
C8 C 0.8215(4) -0.4283(3) 0.63177(15) 0.0245(8) Uani 1.000000 . .
O9 O 0.3344(3) -0.0132(2) 0.62883(11) 0.0267(6) Uani 1.000000 . .
N9 N 0.6572(4) 0.1517(2) 0.69330(12) 0.0220(6) Uani 1.000000 . .
C9 C 0.9217(4) -0.5678(3) 0.66171(14) 0.0215(7) Uani 1.000000 . .
O10 O 0.4434(3) -0.0687(2) 0.54268(10) 0.0231(5) Uani 1.000000 . .
N10 N 0.5567(3) 0.1684(2) 0.65500(11) 0.0195(6) Uani 1.000000 . .
C10 C 0.8336(4) -0.5329(3) 0.62664(14) 0.0227(7) Uani 1.000000 . .
O11 O 0.6285(3) -0.00103(19) 0.63712(9) 0.0198(5) Uani 1.000000 . .
N11 N 0.2644(4) 0.3554(3) 0.58254(13) 0.0300(8) Uani 1.000000 . .
C11 C 0.7715(4) -0.6206(3) 0.58814(14) 0.0229(7) Uani 1.000000 . .
O12 O 0.3637(3) 0.1204(2) 0.56324(10) 0.0247(6) Uani 1.000000 . .
N12 N 0.2618(4) 0.2593(2) 0.55521(12) 0.0235(6) Uani 1.000000 . .
C12 C 0.9924(4) -0.7354(3) 0.66298(14) 0.0209(7) Uani 1.000000 . .
C13 C 1.0188(4) -0.8158(3) 0.62879(16) 0.0254(8) Uani 1.000000 . .
H13 H 0.9815(4) -0.8265(3) 0.59441(16) 0.0304(9) Uiso 1.000000 R .
C14 C 1.1012(5) -0.8797(3) 0.64640(17) 0.0292(8) Uani 1.000000 . .
H14 H 1.1191(5) -0.9340(3) 0.62371(17) 0.0351(10) Uiso 1.000000 R .
C15 C 1.1575(4) -0.8638(3) 0.69760(17) 0.0284(8) Uani 1.000000 . .
H15 H 1.2148(4) -0.9061(3) 0.70913(17) 0.0341(10) Uiso 1.000000 R .
C16 C 1.1276(4) -0.7843(3) 0.73138(16) 0.0274(8) Uani 1.000000 . .
H16 H 1.1638(4) -0.7741(3) 0.76583(16) 0.0328(10) Uiso 1.000000 R .
C17 C 1.0449(4) -0.7202(3) 0.71444(15) 0.0257(8) Uani 1.000000 . .
H17 H 1.0245(4) -0.6672(3) 0.73731(15) 0.0308(9) Uiso 1.000000 R .
C18 C 0.6636(5) -0.6341(3) 0.54049(15) 0.0308(9) Uani 1.000000 . .
H18a H 0.7098(12) -0.600(2) 0.5168(5) 0.0462(13) Uiso 1.000000 GR .
H18b H 0.631(3) -0.7051(3) 0.5256(7) 0.0462(13) Uiso 1.000000 GR .
H18c H 0.5813(18) -0.606(2) 0.5486(2) 0.0462(13) Uiso 1.000000 GR .
C19 C 0.7626(5) -0.3896(3) 0.58711(15) 0.0298(9) Uani 1.000000 . .
H19a H 0.7708(5) -0.4353(3) 0.55626(15) 0.0358(10) Uiso 1.000000 R .
H19b H 0.8227(5) -0.3239(3) 0.58769(15) 0.0358(10) Uiso 1.000000 R .
C20 C 0.6047(6) -0.3792(4) 0.5853(2) 0.0454(12) Uani 1.000000 . .
H20a H 0.5746(15) -0.354(3) 0.5558(9) 0.0681(18) Uiso 1.000000 GR .
H20b H 0.5436(8) -0.4443(7) 0.5838(16) 0.0681(18) Uiso 1.000000 GR .
H20c H 0.5956(10) -0.333(2) 0.6153(8) 0.0681(18) Uiso 1.000000 GR .
C21 C 1.0033(4) 0.1187(3) 0.84671(14) 0.0233(7) Uani 1.000000 . .
C22 C 1.0935(4) 0.3666(3) 0.90585(14) 0.0216(7) Uani 1.000000 . .
C23 C 1.2626(4) 0.3908(3) 0.98772(14) 0.0243(8) Uani 1.000000 . .
C24 C 1.1718(4) 0.4267(3) 0.95378(15) 0.0243(8) Uani 1.000000 . .
C25 C 1.1916(5) 0.5315(3) 0.97546(16) 0.0300(9) Uani 1.000000 . .
C26 C 1.4378(5) 0.4761(3) 1.06833(15) 0.0285(8) Uani 1.000000 . .
C27 C 1.4834(6) 0.3923(4) 1.0802(2) 0.0480(13) Uani 1.000000 . .
H27 H 1.4473(6) 0.3288(4) 1.0591(2) 0.0576(16) Uiso 1.000000 R .
C28 C 1.5838(7) 0.4027(4) 1.1240(2) 0.0498(14) Uani 1.000000 . .
H28 H 1.6126(7) 0.3457(4) 1.1325(2) 0.0598(16) Uiso 1.000000 R .
C29 C 1.6401(5) 0.4957(4) 1.15450(16) 0.0356(10) Uani 1.000000 . .
H29 H 1.7056(5) 0.5021(4) 1.18408(16) 0.0427(12) Uiso 1.000000 R .
C30 C 1.6000(5) 0.5801(4) 1.14147(17) 0.0351(10) Uani 1.000000 . .
H30 H 1.6412(5) 0.6439(4) 1.16170(17) 0.0422(12) Uiso 1.000000 R .
C31 C 1.4992(5) 0.5713(3) 1.09867(16) 0.0304(9) Uani 1.000000 . .
H31 H 1.4723(5) 0.6288(3) 1.09012(16) 0.0365(10) Uiso 1.000000 R .
C32 C 1.1186(6) 0.6104(3) 0.95862(18) 0.0413(12) Uani 1.000000 . .
H32a H 1.140(4) 0.6702(11) 0.9852(6) 0.0620(18) Uiso 1.000000 GR .
H32b H 1.154(3) 0.627(2) 0.9288(9) 0.0620(18) Uiso 1.000000 GR .
H32c H 1.0146(7) 0.5849(12) 0.9510(14) 0.0620(18) Uiso 1.000000 GR .
C33 C 1.0242(4) 0.4147(3) 0.86645(15) 0.0256(8) Uani 1.000000 . .
H33a H 1.0702(4) 0.4862(3) 0.87320(15) 0.0308(9) Uiso 1.000000 R .
H33b H 1.0421(4) 0.3836(3) 0.83332(15) 0.0308(9) Uiso 1.000000 R .
C34 C 0.8596(5) 0.4043(4) 0.8653(2) 0.0388(10) Uani 1.000000 . .
H34a H 0.8221(9) 0.441(2) 0.8413(11) 0.0582(16) Uiso 1.000000 GR .
H34b H 0.8123(7) 0.3339(5) 0.8553(14) 0.0582(16) Uiso 1.000000 GR .
H34c H 0.8409(6) 0.432(3) 0.8985(4) 0.0582(16) Uiso 1.000000 GR .
C35 C 0.6841(4) 0.0627(3) 0.68121(13) 0.0188(7) Uani 1.000000 . .
C36 C 0.5289(4) 0.2601(3) 0.66204(15) 0.0228(7) Uani 1.000000 . .
C37 C 0.3532(4) 0.2133(3) 0.58105(14) 0.0215(7) Uani 1.000000 . .
C38 C 0.4222(4) 0.2813(3) 0.62580(15) 0.0244(8) Uani 1.000000 . .
C39 C 0.3578(5) 0.3684(3) 0.62423(16) 0.0295(9) Uani 1.000000 . .
C40 C 0.1675(4) 0.2195(3) 0.50815(15) 0.0233(7) Uani 1.000000 . .
C41 C 0.2092(4) 0.1534(3) 0.47028(15) 0.0249(8) Uani 1.000000 . .
H41 H 0.2991(4) 0.1345(3) 0.47540(15) 0.0299(9) Uiso 1.000000 R .
C42 C 0.1153(5) 0.1161(3) 0.42496(16) 0.0282(8) Uani 1.000000 . .
H42 H 0.1413(5) 0.0703(3) 0.39965(16) 0.0339(10) Uiso 1.000000 R .
C43 C -0.0166(5) 0.1453(3) 0.41633(17) 0.0318(9) Uani 1.000000 . .
H43 H -0.0774(5) 0.1212(3) 0.38507(17) 0.0382(11) Uiso 1.000000 R .
C44 C -0.0583(5) 0.2109(4) 0.45457(19) 0.0370(10) Uani 1.000000 . .
H44 H -0.1482(5) 0.2297(4) 0.44913(19) 0.0444(12) Uiso 1.000000 R .
C45 C 0.0338(5) 0.2488(4) 0.50103(17) 0.0318(9) Uani 1.000000 . .
H45 H 0.0064(5) 0.2927(4) 0.52679(17) 0.0381(11) Uiso 1.000000 R .
C46 C 0.3797(7) 0.4661(4) 0.6620(2) 0.0453(13) Uani 1.000000 . .
H46a H 0.4806(12) 0.5003(15) 0.6674(12) 0.0680(19) Uiso 1.000000 GR .
H46b H 0.319(3) 0.5083(13) 0.6494(7) 0.0680(19) Uiso 1.000000 GR .
H46c H 0.354(4) 0.4525(4) 0.6936(5) 0.0680(19) Uiso 1.000000 GR .
C47 C 0.6073(5) 0.3397(3) 0.70774(16) 0.0272(8) Uani 1.000000 . .
H47a H 0.7057(5) 0.3295(3) 0.71664(16) 0.0326(10) Uiso 1.000000 R .
H47b H 0.6147(5) 0.4063(3) 0.69960(16) 0.0326(10) Uiso 1.000000 R .
C48 C 0.5274(5) 0.3354(4) 0.75250(18) 0.0377(10) Uani 1.000000 . .
H48a H 0.4296(14) 0.345(3) 0.7436(5) 0.0566(15) Uiso 1.000000 GR .
H48b H 0.524(4) 0.2705(11) 0.7615(9) 0.0566(15) Uiso 1.000000 GR .
H48c H 0.578(2) 0.3880(19) 0.7808(5) 0.0566(15) Uiso 1.000000 GR .
O1W O 1.1744(4) -0.3241(3) 0.71829(17) 0.0465(10) Uani 1.000000 . 1
O1B O 1.0903(8) -0.3702(5) 0.7171(2) 0.091(2) Uani 1.000000 . -1
H1Wa H 1.2608(15) -0.299(4) 0.7342(5) 0.0698(15) Uiso 1.000000 GR 1
H1Wb H 1.1780(15) -0.315(4) 0.6882(5) 0.0698(15) Uiso 1.000000 GR 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O2 Mo1 O1 105.71(16) . . ?
N2 Mo1 O1 160.51(14) . . ?
N2 Mo1 O2 92.27(14) . . ?
O3 Mo1 O1 101.97(14) . . ?
O3 Mo1 O2 98.08(14) . . ?
O3 Mo1 N2 82.42(11) . . ?
O4 Mo1 O1 96.63(13) . . ?
O4 Mo1 O2 99.28(15) . . ?
O4 Mo1 N2 72.63(11) . . ?
O4 Mo1 O3 149.99(12) . . ?
O1W Mo1 O1 85.01(16) . . ?
O1W Mo1 O2 169.26(16) . . ?
O1W Mo1 N2 77.02(14) . . ?
O1W Mo1 O3 79.86(14) . . ?
O1W Mo1 O4 78.52(14) . . ?
O1B Mo1 O1 95.0(2) . . ?
O1B Mo1 O2 157.2(3) . . ?
O1B Mo1 N2 68.8(2) . . ?
O1B Mo1 O3 67.9(2) . . ?
O1B Mo1 O4 87.4(2) . . ?
O1B Mo1 O1W 14.2(3) . . ?
C3D O1D Mo2 120.7(4) . . ?
C7 N1 N2 110.7(3) . . ?
C6 C1 C2 119.8(3) . . ?
C7 C1 C2 121.4(3) . . ?
C7 C1 C6 118.8(3) . . ?
C2D N1D C1D 119.3(7) . . ?
C3D N1D C1D 120.2(7) . . ?
C3D N1D C2D 120.5(6) . . ?
H1Da C1D N1D 109.5 . . ?
H1Db C1D N1D 109.5 . . ?
H1Db C1D H1Da 109.5 . . ?
H1Dc C1D N1D 109.5 . . ?
H1Dc C1D H1Da 109.5 . . ?
H1Dc C1D H1Db 109.5 . . ?
O5 Mo2 O1D 170.15(15) . . ?
O6 Mo2 O1D 84.44(17) . . ?
O6 Mo2 O5 105.40(18) . . ?
N6 Mo2 O1D 78.27(12) . . ?
N6 Mo2 O5 92.00(14) . . ?
N6 Mo2 O6 161.63(16) . . ?
O7 Mo2 O1D 77.83(12) . . ?
O7 Mo2 O5 100.95(14) . . ?
O7 Mo2 O6 97.46(14) . . ?
O7 Mo2 N6 72.99(11) . . ?
O8 Mo2 O1D 79.97(13) . . ?
O8 Mo2 O5 97.41(15) . . ?
O8 Mo2 O6 100.61(15) . . ?
O8 Mo2 N6 82.56(12) . . ?
O8 Mo2 O7 149.73(13) . . ?
N1 N2 Mo1 113.0(2) . . ?
C8 N2 Mo1 130.8(3) . . ?
C8 N2 N1 116.2(3) . . ?
H2 C2 C1 120.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2(2) . . ?
H2Da C2D N1D 109.5 . . ?
H2Db C2D N1D 109.5 . . ?
H2Db C2D H2Da 109.5 . . ?
H2Dc C2D N1D 109.5 . . ?
H2Dc C2D H2Da 109.5 . . ?
H2Dc C2D H2Db 109.5 . . ?
H2Wb O2W H2Wa 104.5 . . ?
H3Wb O3W H3Wa 104.4 . . ?
Mo3 O3W H3Wa 109.4 . . ?
Mo3 O3W H3Wb 109.6 . . ?
O9 Mo3 O3W 170.15(12) . . ?
O10 Mo3 O3W 83.78(11) . . ?
O10 Mo3 O9 105.63(14) . . ?
N10 Mo3 O3W 78.42(10) . . ?
N10 Mo3 O9 91.96(13) . . ?
N10 Mo3 O10 161.64(12) . . ?
O11 Mo3 O3W 79.25(10) . . ?
O11 Mo3 O9 96.05(12) . . ?
O11 Mo3 O10 99.58(11) . . ?
O11 Mo3 N10 72.83(11) . . ?
O12 Mo3 O3W 81.96(11) . . ?
O12 Mo3 O9 98.99(13) . . ?
O12 Mo3 O10 99.45(12) . . ?
O12 Mo3 N10 82.58(11) . . ?
O12 Mo3 O11 151.52(11) . . ?
C9 O3 Mo1 124.6(2) . . ?
C11 N3 N4 106.0(3) . . ?
C4 C3 C2 120.5(3) . . ?
C21 C3 C2 121.6(3) . . ?
C21 C3 C4 117.9(3) . . ?
N1D C3D O1D 125.5(7) . . ?
H3D C3D O1D 117.2(4) . . ?
H3D C3D N1D 117.2(4) . . ?
C7 O4 Mo1 119.3(2) . . ?
C9 N4 N3 110.7(3) . . ?
C12 N4 N3 119.8(3) . . ?
C12 N4 C9 129.0(3) . . ?
H4 C4 C3 120.2(2) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2(2) . . ?
C21 N5 N6 110.4(3) . . ?
C6 C5 C4 120.5(3) . . ?
C35 C5 C4 119.9(3) . . ?
C35 C5 C6 119.5(3) . . ?
N5 N6 Mo2 113.8(2) . . ?
C22 N6 Mo2 130.6(3) . . ?
C22 N6 N5 115.4(3) . . ?
C5 C6 C1 120.2(3) . . ?
H6 C6 C1 119.9(2) . . ?
H6 C6 C5 119.9(2) . . ?
C21 O7 Mo2 118.7(2) . . ?
N8 N7 H7 126.9(2) . . ?
C25 N7 H7 126.9(2) . . ?
C25 N7 N8 106.2(3) . . ?
C1 C7 N1 119.8(3) . . ?
O4 C7 N1 124.3(4) . . ?
O4 C7 C1 115.8(3) . . ?
C23 O8 Mo2 125.7(3) . . ?
C23 N8 N7 110.6(3) . . ?
C26 N8 N7 118.5(3) . . ?
C26 N8 C23 130.9(4) . . ?
C10 C8 N2 117.4(3) . . ?
C19 C8 N2 121.7(4) . . ?
C19 C8 C10 120.9(3) . . ?
C35 N9 N10 110.3(3) . . ?
N4 C9 O3 121.2(3) . . ?
C10 C9 O3 131.0(3) . . ?
C10 C9 N4 107.7(3) . . ?
N9 N10 Mo3 112.4(2) . . ?
C36 N10 Mo3 132.2(3) . . ?
C36 N10 N9 115.2(3) . . ?
C9 C10 C8 123.6(3) . . ?
C11 C10 C8 132.3(4) . . ?
C11 C10 C9 104.1(3) . . ?
C35 O11 Mo3 118.4(2) . . ?
C39 N11 N12 106.2(3) . . ?
C10 C11 N3 111.5(3) . . ?
C18 C11 N3 118.1(3) . . ?
C18 C11 C10 130.4(4) . . ?
C37 O12 Mo3 130.9(2) . . ?
C37 N12 N11 110.5(3) . . ?
C40 N12 N11 120.9(3) . . ?
C40 N12 C37 128.5(3) . . ?
C13 C12 N4 118.7(3) . . ?
C17 C12 N4 120.6(3) . . ?
C17 C12 C13 120.7(4) . . ?
H13 C13 C12 120.4(2) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4(2) . . ?
H14 C14 C13 119.7(2) . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7(2) . . ?
H15 C15 C14 120.3(2) . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3(2) . . ?
H16 C16 C15 119.7(2) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7(2) . . ?
C16 C17 C12 119.4(4) . . ?
H17 C17 C12 120.3(2) . . ?
H17 C17 C16 120.3(2) . . ?
H18a C18 C11 109.5 . . ?
H18b C18 C11 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C11 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C8 108.7(2) . . ?
H19b C19 C8 108.7(2) . . ?
H19b C19 H19a 107.6 . . ?
C20 C19 C8 114.2(4) . . ?
C20 C19 H19a 108.7(3) . . ?
C20 C19 H19b 108.7(3) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
N5 C21 C3 118.0(3) . . ?
O7 C21 C3 117.9(3) . . ?
O7 C21 N5 124.1(3) . . ?
C24 C22 N6 117.7(3) . . ?
C33 C22 N6 121.2(3) . . ?
C33 C22 C24 121.1(3) . . ?
N8 C23 O8 121.9(4) . . ?
C24 C23 O8 130.4(4) . . ?
C24 C23 N8 107.7(3) . . ?
C23 C24 C22 123.9(4) . . ?
C25 C24 C22 131.6(4) . . ?
C25 C24 C23 104.2(3) . . ?
C24 C25 N7 111.3(4) . . ?
C32 C25 N7 118.5(4) . . ?
C32 C25 C24 130.1(4) . . ?
C27 C26 N8 122.5(4) . . ?
C31 C26 N8 118.1(4) . . ?
C31 C26 C27 119.4(4) . . ?
H27 C27 C26 120.1(3) . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1(3) . . ?
H28 C28 C27 119.8(3) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8(3) . . ?
H29 C29 C28 120.1(3) . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1(3) . . ?
H30 C30 C29 119.7(3) . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7(3) . . ?
C30 C31 C26 119.8(4) . . ?
H31 C31 C26 120.1(3) . . ?
H31 C31 C30 120.1(3) . . ?
H32a C32 C25 109.5 . . ?
H32b C32 C25 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C25 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C22 109.0(2) . . ?
H33b C33 C22 109.0(2) . . ?
H33b C33 H33a 107.8 . . ?
C34 C33 C22 112.8(3) . . ?
C34 C33 H33a 109.0(2) . . ?
C34 C33 H33b 109.0(3) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
N9 C35 C5 120.4(3) . . ?
O11 C35 C5 115.9(3) . . ?
O11 C35 N9 123.7(3) . . ?
C38 C36 N10 118.4(3) . . ?
C47 C36 N10 120.4(4) . . ?
C47 C36 C38 121.2(3) . . ?
N12 C37 O12 121.0(3) . . ?
C38 C37 O12 130.9(3) . . ?
C38 C37 N12 108.1(3) . . ?
C37 C38 C36 124.0(3) . . ?
C39 C38 C36 132.6(4) . . ?
C39 C38 C37 103.4(3) . . ?
C38 C39 N11 111.7(4) . . ?
C46 C39 N11 117.8(4) . . ?
C46 C39 C38 130.5(4) . . ?
C41 C40 N12 120.2(3) . . ?
C45 C40 N12 118.5(4) . . ?
C45 C40 C41 121.3(4) . . ?
H41 C41 C40 120.6(2) . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 H41 120.6(2) . . ?
H42 C42 C41 119.4(2) . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.4(3) . . ?
H43 C43 C42 120.2(3) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2(3) . . ?
H44 C44 C43 119.9(3) . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9(3) . . ?
C44 C45 C40 118.7(4) . . ?
H45 C45 C40 120.7(3) . . ?
H45 C45 C44 120.7(3) . . ?
H46a C46 C39 109.5 . . ?
H46b C46 C39 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C39 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C36 109.4(2) . . ?
H47b C47 C36 109.4(2) . . ?
H47b C47 H47a 108.0 . . ?
C48 C47 C36 111.1(3) . . ?
C48 C47 H47a 109.4(3) . . ?
C48 C47 H47b 109.4(3) . . ?
H48a C48 C47 109.5 . . ?
H48b C48 C47 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C47 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H1Wa O1W Mo1 127.6 . . ?
H1Wb O1W Mo1 127.9 . . ?
H1Wb O1W H1Wa 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.698(3) . ?
Mo1 O2 1.689(3) . ?
Mo1 N2 2.268(3) . ?
Mo1 O3 1.982(3) . ?
Mo1 O4 1.980(3) . ?
Mo1 O1W 2.330(4) . ?
Mo1 O1B 1.548(8) . ?
O1D Mo2 2.288(4) . ?
O1D C3D 1.230(6) . ?
N1 N2 1.392(4) . ?
N1 C7 1.276(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.402(5) . ?
C1 C7 1.472(5) . ?
N1D C1D 1.488(9) . ?
N1D C2D 1.424(11) . ?
N1D C3D 1.292(8) . ?
C1D H1Da 0.9600 . ?
C1D H1Db 0.9600 . ?
C1D H1Dc 0.9600 . ?
Mo2 O5 1.685(4) . ?
Mo2 O6 1.695(3) . ?
Mo2 N6 2.237(3) . ?
Mo2 O7 1.996(3) . ?
Mo2 O8 1.983(3) . ?
N2 C8 1.307(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(5) . ?
C2D H2Da 0.9600 . ?
C2D H2Db 0.9600 . ?
C2D H2Dc 0.9600 . ?
O2W H2Wa 0.8507 . ?
O2W H2Wb 0.8498 . ?
O3W H3Wa 0.8520 . ?
O3W H3Wb 0.8515 . ?
O3W Mo3 2.292(3) . ?
Mo3 O9 1.686(3) . ?
Mo3 O10 1.709(3) . ?
Mo3 N10 2.253(3) . ?
Mo3 O11 1.966(3) . ?
Mo3 O12 1.962(3) . ?
O3 C9 1.309(5) . ?
N3 N4 1.375(4) . ?
N3 C11 1.318(5) . ?
C3 C4 1.393(5) . ?
C3 C21 1.477(5) . ?
C3D H3D 0.9300 . ?
O4 C7 1.328(5) . ?
N4 C9 1.354(5) . ?
N4 C12 1.427(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
N5 N6 1.396(4) . ?
N5 C21 1.290(5) . ?
C5 C6 1.376(5) . ?
C5 C35 1.473(5) . ?
N6 C22 1.304(5) . ?
C6 H6 0.9300 . ?
O7 C21 1.319(5) . ?
N7 H7 0.8600 . ?
N7 N8 1.380(5) . ?
N7 C25 1.312(5) . ?
O8 C23 1.313(5) . ?
N8 C23 1.344(5) . ?
N8 C26 1.425(5) . ?
C8 C10 1.442(5) . ?
C8 C19 1.494(5) . ?
N9 N10 1.397(4) . ?
N9 C35 1.284(5) . ?
C9 C10 1.392(5) . ?
N10 C36 1.315(5) . ?
C10 C11 1.419(5) . ?
O11 C35 1.329(4) . ?
N11 N12 1.383(5) . ?
N11 C39 1.307(6) . ?
C11 C18 1.502(5) . ?
O12 C37 1.303(4) . ?
N12 C37 1.356(5) . ?
N12 C40 1.416(5) . ?
C12 C13 1.385(5) . ?
C12 C17 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.514(7) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C22 C24 1.437(5) . ?
C22 C33 1.498(5) . ?
C23 C24 1.395(5) . ?
C24 C25 1.418(6) . ?
C25 C32 1.491(6) . ?
C26 C27 1.374(7) . ?
C26 C31 1.390(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9300 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C34 1.526(6) . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
C36 C38 1.423(6) . ?
C36 C47 1.504(5) . ?
C37 C38 1.391(5) . ?
C38 C39 1.439(5) . ?
C39 C46 1.495(6) . ?
C40 C41 1.385(6) . ?
C40 C45 1.390(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(7) . ?
C45 H45 0.9300 . ?
C46 H46a 0.9600 . ?
C46 H46b 0.9600 . ?
C46 H46c 0.9600 . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C47 C48 1.509(6) . ?
C48 H48a 0.9600 . ?
C48 H48b 0.9600 . ?
C48 H48c 0.9600 . ?
O1W H1Wa 0.8499 . ?
O1W H1Wb 0.8500 . ?
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
Mo1 N2 N1 C7 -1.5(3) . . . . ?
Mo1 N2 C8 C10 -0.0(4) . . . . ?
Mo1 N2 C8 C19 -177.2(3) . . . . ?
Mo1 O3 C9 N4 -149.6(3) . . . . ?
Mo1 O3 C9 C10 33.1(4) . . . . ?
Mo1 O4 C7 N1 0.7(3) . . . . ?
Mo1 O4 C7 C1 177.4(3) . . . . ?
O1D C3D N1D C1D 177.4(7) . . . . ?
O1D C3D N1D C2D -1.8(9) . . . . ?
N1 N2 C8 C10 -179.0(3) . . . . ?
N1 N2 C8 C19 3.8(4) . . . . ?
N1 C7 C1 C2 -171.8(4) . . . . ?
N1 C7 C1 C6 10.0(5) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C21 -177.1(4) . . . . ?
C1 C6 C5 C4 0.5(4) . . . . ?
C1 C6 C5 C35 -176.2(3) . . . . ?
Mo2 N6 N5 C21 2.2(3) . . . . ?
Mo2 N6 C22 C24 9.0(4) . . . . ?
Mo2 N6 C22 C33 -172.1(3) . . . . ?
Mo2 O7 C21 C3 178.1(3) . . . . ?
Mo2 O7 C21 N5 -1.3(3) . . . . ?
Mo2 O8 C23 N8 157.2(3) . . . . ?
Mo2 O8 C23 C24 -24.5(4) . . . . ?
N2 C8 C10 C9 -15.3(5) . . . . ?
N2 C8 C10 C11 167.1(3) . . . . ?
N2 C8 C19 C20 -81.8(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C21 N5 160.4(4) . . . . ?
C2 C3 C21 O7 -19.1(4) . . . . ?
Mo3 N10 N9 C35 7.9(3) . . . . ?
Mo3 N10 C36 C38 -1.4(4) . . . . ?
Mo3 N10 C36 C47 177.9(3) . . . . ?
Mo3 O11 C35 C5 164.9(2) . . . . ?
Mo3 O11 C35 N9 -14.9(3) . . . . ?
Mo3 O12 C37 N12 -170.6(3) . . . . ?
Mo3 O12 C37 C38 8.6(4) . . . . ?
O3 C9 N4 N3 -178.2(4) . . . . ?
O3 C9 N4 C12 -6.7(5) . . . . ?
O3 C9 C10 C8 -0.6(5) . . . . ?
O3 C9 C10 C11 177.6(5) . . . . ?
N3 N4 C9 C10 -0.3(3) . . . . ?
N3 N4 C12 C13 23.2(4) . . . . ?
N3 N4 C12 C17 -156.8(3) . . . . ?
N3 C11 C10 C8 178.3(3) . . . . ?
N3 C11 C10 C9 0.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C35 177.1(3) . . . . ?
C3 C21 N5 N6 179.8(3) . . . . ?
N4 C9 C10 C8 -178.2(3) . . . . ?
N4 C9 C10 C11 -0.0(3) . . . . ?
N4 C12 C13 C14 178.6(3) . . . . ?
N4 C12 C17 C16 -178.2(4) . . . . ?
C4 C5 C35 N9 -1.0(4) . . . . ?
C4 C5 C35 O11 179.2(3) . . . . ?
N5 N6 C22 C24 -176.2(3) . . . . ?
N5 N6 C22 C33 2.7(4) . . . . ?
C5 C35 N9 N10 -176.5(3) . . . . ?
N6 C22 C24 C23 12.2(4) . . . . ?
N6 C22 C24 C25 -175.7(4) . . . . ?
N6 C22 C33 C34 80.4(4) . . . . ?
N7 N8 C23 O8 -179.7(3) . . . . ?
N7 N8 C23 C24 1.6(4) . . . . ?
N7 N8 C26 C27 176.0(5) . . . . ?
N7 N8 C26 C31 -5.0(5) . . . . ?
N7 C25 C24 C22 -173.2(3) . . . . ?
N7 C25 C24 C23 0.1(4) . . . . ?
O8 C23 N8 C26 1.2(5) . . . . ?
O8 C23 C24 C22 -5.6(5) . . . . ?
O8 C23 C24 C25 -179.5(5) . . . . ?
N8 C23 C24 C22 172.9(3) . . . . ?
N8 C23 C24 C25 -1.0(4) . . . . ?
N8 C26 C27 C28 -177.2(5) . . . . ?
N8 C26 C31 C30 178.1(4) . . . . ?
C8 C10 C11 C18 -4.0(6) . . . . ?
N9 N10 C36 C38 -177.0(3) . . . . ?
N9 N10 C36 C47 2.3(4) . . . . ?
C9 C10 C11 C18 178.1(3) . . . . ?
N10 C36 C38 C37 -5.3(4) . . . . ?
N10 C36 C38 C39 173.8(4) . . . . ?
N10 C36 C47 C48 -87.8(4) . . . . ?
N11 N12 C37 O12 177.2(3) . . . . ?
N11 N12 C37 C38 -2.0(3) . . . . ?
N11 N12 C40 C41 147.9(4) . . . . ?
N11 N12 C40 C45 -31.8(4) . . . . ?
N11 C39 C38 C36 178.9(3) . . . . ?
N11 C39 C38 C37 -1.9(4) . . . . ?
O12 C37 N12 C40 0.2(5) . . . . ?
O12 C37 C38 C36 2.4(5) . . . . ?
O12 C37 C38 C39 -176.9(5) . . . . ?
N12 C37 C38 C36 -178.4(3) . . . . ?
N12 C37 C38 C39 2.3(4) . . . . ?
N12 C40 C41 C42 -179.9(4) . . . . ?
N12 C40 C45 C44 179.1(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C17 C16 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C22 C24 C25 C32 10.5(6) . . . . ?
C23 C24 C25 C32 -176.3(4) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C28 C29 C30 C31 2.3(6) . . . . ?
C36 C38 C39 C46 -2.2(6) . . . . ?
C37 C38 C39 C46 177.1(4) . . . . ?
C40 C41 C42 C43 1.6(5) . . . . ?
C40 C45 C44 C43 0.0(5) . . . . ?
C41 C42 C43 C44 -2.2(5) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.341 0.000 0.000 715.5 172.0 ?
2 0.000 0.000 0.500 17.1 0.0 ?
