#------------------------------------------------------------------------------
#$Date: 2020-11-10 07:02:29 +0200 (Tue, 10 Nov 2020) $
#$Revision: 259057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022274
loop_
_publ_author_name
'Chen, Wen-Tong'
_publ_section_title
;
 Crystal structure and photophysical properties of a novel
 polyoxomolybdate porphyrin
;
_journal_coeditor_code           ZO3009
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620014461
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C48 H32 N4 O8) [Mo6 O19], 5H2 O'
_chemical_formula_moiety         'C48 H32 N4 O8 2+, Mo6 O19 2-, 5(H2 O)'
_chemical_formula_sum            'C48 H42 Mo6 N4 O32'
_chemical_formula_weight         1762.49
_chemical_melting_point          ?
_chemical_name_common            Mo6O19.H2TCPP.5H2O
_chemical_name_systematic
;5,10,15,20-Tetrakis(4-carboxyphenyl)-21H,22H,23H,
\24H-porphine(2+) hexamolybdate(VI) pentahydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3159(8)
_cell_length_b                   15.0183(5)
_cell_length_c                   19.6537(10)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2010
_cell_measurement_theta_min      3.5620
_cell_volume                     5701.4(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1787
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1623
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15930
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.393
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2187
_reflns_number_total             5129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zo3009sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2022274
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo5 0.26588(7) 1.20235(8) 0.38203(6) 0.0748(4) Uani d 1 . .
Mo Mo4 0.35201(8) 1.30858(9) 0.500000 0.0692(6) Uani d 1 . .
Mo Mo3 0.34855(8) 1.09164(8) 0.500000 0.0537(5) Uani d 1 . .
Mo Mo2 0.18223(8) 1.31143(8) 0.500000 0.0550(5) Uani d 1 . .
Mo Mo1 0.17981(8) 1.09494(8) 0.500000 0.0514(5) Uani d 1 . .
O O18 0.2650(5) 1.2016(5) 0.500000 0.040(2) Uani d 1 . .
O O17 0.2714(6) 1.3786(6) 0.500000 0.074(4) Uani d 1 . .
O O16 0.1246(6) 1.3939(7) 0.500000 0.100(5) Uani d 1 . .
O O15 0.2612(5) 1.0234(5) 0.500000 0.048(3) Uani d 1 . .
O O14 0.1298(5) 1.2080(6) 0.500000 0.062(3) Uani d 1 . .
O O13 0.2019(4) 1.2950(5) 0.4053(4) 0.072(2) Uani d 1 . .
O O12 0.4165(8) 1.3829(9) 0.500000 0.120(5) Uani d 1 . .
O O11 0.3372(5) 1.2865(5) 0.4055(5) 0.090(3) Uani d 1 . .
O O10 0.1952(4) 1.1194(5) 0.4047(4) 0.072(3) Uani d 1 . .
O O9 0.1154(6) 1.0229(7) 0.500000 0.095(5) Uani d 1 . .
O O8 0.4004(6) 1.1960(6) 0.500000 0.084(4) Uani d 1 . .
O O7 0.4077(6) 1.0102(6) 0.500000 0.099(5) Uani d 1 . .
O O6 0.3308(4) 1.1100(5) 0.4053(4) 0.070(2) Uani d 1 . .
O O5 0.2668(7) 1.2044(8) 0.2979(5) 0.165(6) Uani d 1 . .
O O4 -0.1500(4) 0.9368(5) 0.8105(4) 0.073(3) Uani d 1 . .
H H4A -0.173889 0.949916 0.843455 0.110 Uiso calc 1 . .
O O3 -0.0730(4) 0.9072(5) 0.8914(4) 0.069(3) Uani d 1 . .
O O2 0.5551(5) 0.8958(6) 0.8886(4) 0.085(3) Uani d 1 . .
O O1 0.6303(4) 0.9359(6) 0.8075(4) 0.077(3) Uani d 1 . .
H H1A 0.654994 0.948135 0.840096 0.115 Uiso calc 1 . .
O O4W 0.2386(4) 0.7006(5) 0.500000 0.037(2) Uani d 1 . .
O O3W 0.1298(6) 1.5818(7) 0.500000 0.040(3) Uani d 1 . .
O O2W 0.3437(5) 1.5707(7) 0.500000 0.043(3) Uani d 1 . .
O O1W 0.2384(4) 1.5074(5) 0.3789(4) 0.066(2) Uani d 1 . .
N N3 0.1310(5) 0.8379(6) 0.500000 0.023(3) Uani d 1 . .
H H3A 0.172412 0.859121 0.500000 0.028 Uiso calc 1 . .
N N2 0.2394(4) 0.8366(5) 0.6073(3) 0.0250(18) Uani d 1 . .
H H2A 0.239099 0.804374 0.571138 0.030 Uiso calc 1 . .
N N1 0.3480(5) 0.8386(6) 0.500000 0.025(3) Uani d 1 . .
H H1B 0.307644 0.862693 0.499999 0.030 Uiso calc 1 . .
C C24 0.0226(5) 0.8585(6) 0.7943(5) 0.030(2) Uani d 1 . .
H H24A 0.032888 0.850763 0.840088 0.036 Uiso calc 1 . .
C C23 0.0717(5) 0.8379(6) 0.7451(5) 0.035(3) Uani d 1 . .
H H23A 0.113475 0.812254 0.758074 0.042 Uiso calc 1 . .
C C22 0.0588(5) 0.8555(5) 0.6756(5) 0.023(2) Uani d 1 . .
C C21 -0.0061(5) 0.8877(6) 0.6585(5) 0.029(2) Uani d 1 . .
H H21A -0.016739 0.898870 0.613135 0.035 Uiso calc 1 . .
C C20 -0.0544(5) 0.9030(5) 0.7077(5) 0.032(3) Uani d 1 . .
H H20A -0.098211 0.922823 0.695080 0.038 Uiso calc 1 . .
C C19 -0.0399(5) 0.8897(6) 0.7757(5) 0.025(2) Uani d 1 . .
C C18 -0.0907(5) 0.9121(7) 0.8305(6) 0.043(3) Uani d 1 . .
C C17 0.5368(5) 0.8986(6) 0.7072(5) 0.032(3) Uani d 1 . .
H H17A 0.580583 0.918424 0.694653 0.039 Uiso calc 1 . .
C C16 0.4867(5) 0.8839(6) 0.6573(5) 0.032(3) Uani d 1 . .
H H16A 0.497155 0.895368 0.611933 0.038 Uiso calc 1 . .
C C15 0.4212(5) 0.8523(6) 0.6746(5) 0.028(2) Uani d 1 . .
C C14 0.4077(6) 0.8341(6) 0.7433(5) 0.041(3) Uani d 1 . .
H H14A 0.365236 0.810079 0.755942 0.049 Uiso calc 1 . .
C C13 0.4567(6) 0.8515(6) 0.7918(5) 0.041(3) Uani d 1 . .
H H13A 0.446413 0.841467 0.837424 0.049 Uiso calc 1 . .
C C12 0.5222(6) 0.8843(6) 0.7737(5) 0.035(3) Uani d 1 . .
C C11 0.5736(6) 0.9047(7) 0.8285(6) 0.041(3) Uani d 1 . .
C C10 0.0314(5) 0.7781(6) 0.5342(4) 0.034(3) Uani d 1 . .
H H10A -0.003619 0.755112 0.561487 0.040 Uiso calc 1 . .
C C9 0.0923(5) 0.8181(5) 0.5582(5) 0.022(2) Uani d 1 . .
C C8 0.1128(5) 0.8452(5) 0.6230(5) 0.023(2) Uani d 1 . .
C C7 0.1809(5) 0.8672(6) 0.6412(4) 0.027(2) Uani d 1 . .
C C6 0.2059(5) 0.9214(6) 0.6947(4) 0.031(2) Uani d 1 . .
H H6A 0.178545 0.952226 0.725745 0.037 Uiso calc 1 . .
C C5 0.2758(5) 0.9213(6) 0.6937(4) 0.028(2) Uani d 1 . .
H H5A 0.304374 0.952661 0.723304 0.033 Uiso calc 1 . .
C C4 0.2981(6) 0.8658(6) 0.6404(4) 0.030(2) Uani d 1 . .
C C3 0.3670(5) 0.8422(5) 0.6230(5) 0.028(2) Uani d 1 . .
C C2 0.3851(5) 0.8165(6) 0.5577(5) 0.032(3) Uani d 1 . .
C C1 0.4456(5) 0.7711(5) 0.5345(4) 0.030(3) Uani d 1 . .
H H1C 0.479418 0.745810 0.562057 0.037 Uiso calc 1 . .
H H1WA 0.254(5) 1.456(3) 0.390(5) 0.046 Uiso d 1 . .
H H1WB 0.2390(4) 1.5394(13) 0.4151(4) 0.046 Uiso d 1 . .
H H2WA 0.3881(7) 1.574(8) 0.500000 0.046 Uiso d 1 . .
H H2WB 0.306(3) 1.540(7) 0.500000 0.046 Uiso d 1 . .
H H4WA 0.2828(5) 0.7062(9) 0.500000 0.046 Uiso d 1 . .
H H3WA 0.112(4) 1.577(6) 0.460(2) 0.046 Uiso d 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Mo5 O10 . . 104.7(5) ?
O5 Mo5 O13 . . 103.4(5) ?
O10 Mo5 O13 . . 87.5(4) ?
O5 Mo5 O6 . . 104.1(5) ?
O10 Mo5 O6 . . 86.5(3) ?
O13 Mo5 O6 . . 152.4(3) ?
O5 Mo5 O11 . . 102.7(5) ?
O10 Mo5 O11 . . 152.6(3) ?
O13 Mo5 O11 . . 85.9(4) ?
O6 Mo5 O11 . . 87.1(4) ?
O5 Mo5 O18 . . 179.2(5) ?
O10 Mo5 O18 . . 76.0(3) ?
O13 Mo5 O18 . . 76.1(3) ?
O6 Mo5 O18 . . 76.3(3) ?
O11 Mo5 O18 . . 76.6(3) ?
O12 Mo4 O17 . . 104.1(6) ?
O12 Mo4 O11 . . 103.2(2) ?
O17 Mo4 O11 . . 88.5(3) ?
O12 Mo4 O11 . 6_556 103.2(2) ?
O17 Mo4 O11 . 6_556 88.5(3) ?
O11 Mo4 O11 . 6_556 153.5(5) ?
O12 Mo4 O8 . . 102.9(6) ?
O17 Mo4 O8 . . 152.9(4) ?
O11 Mo4 O8 . . 85.4(3) ?
O11 Mo4 O8 6_556 . 85.4(3) ?
O12 Mo4 O18 . . 178.1(5) ?
O17 Mo4 O18 . . 77.7(4) ?
O11 Mo4 O18 . . 76.8(2) ?
O11 Mo4 O18 6_556 . 76.8(2) ?
O8 Mo4 O18 . . 75.2(4) ?
O7 Mo3 O8 . . 104.4(5) ?
O7 Mo3 O6 . 6_556 103.2(2) ?
O8 Mo3 O6 . 6_556 88.6(2) ?
O7 Mo3 O6 . . 103.2(2) ?
O8 Mo3 O6 . . 88.6(2) ?
O6 Mo3 O6 6_556 . 153.3(4) ?
O7 Mo3 O15 . . 101.8(5) ?
O8 Mo3 O15 . . 153.8(4) ?
O6 Mo3 O15 6_556 . 85.5(2) ?
O6 Mo3 O15 . . 85.5(2) ?
O7 Mo3 O18 . . 178.7(5) ?
O8 Mo3 O18 . . 76.9(4) ?
O6 Mo3 O18 6_556 . 76.8(2) ?
O6 Mo3 O18 . . 76.8(2) ?
O15 Mo3 O18 . . 76.9(3) ?
O16 Mo2 O14 . . 104.9(5) ?
O16 Mo2 O13 . 6_556 103.2(2) ?
O14 Mo2 O13 . 6_556 90.0(3) ?
O16 Mo2 O13 . . 103.2(2) ?
O14 Mo2 O13 . . 90.0(3) ?
O13 Mo2 O13 6_556 . 152.7(5) ?
O16 Mo2 O17 . . 101.6(5) ?
O14 Mo2 O17 . . 153.5(4) ?
O13 Mo2 O17 6_556 . 83.9(3) ?
O13 Mo2 O17 . . 83.9(3) ?
O16 Mo2 O18 . . 177.9(5) ?
O14 Mo2 O18 . . 77.2(4) ?
O13 Mo2 O18 6_556 . 76.7(2) ?
O13 Mo2 O18 . . 76.7(2) ?
O17 Mo2 O18 . . 76.3(4) ?
O9 Mo1 O15 . . 104.7(5) ?
O9 Mo1 O10 . . 103.9(2) ?
O15 Mo1 O10 . . 88.9(2) ?
O9 Mo1 O10 . 6_556 103.9(2) ?
O15 Mo1 O10 . 6_556 88.9(2) ?
O10 Mo1 O10 . 6_556 151.7(5) ?
O9 Mo1 O14 . . 101.4(5) ?
O15 Mo1 O14 . . 154.0(4) ?
O10 Mo1 O14 . . 84.9(2) ?
O10 Mo1 O14 6_556 . 84.9(2) ?
O9 Mo1 O18 . . 176.8(5) ?
O15 Mo1 O18 . . 78.6(3) ?
O10 Mo1 O18 . . 76.0(2) ?
O10 Mo1 O18 6_556 . 76.0(2) ?
O14 Mo1 O18 . . 75.4(3) ?
Mo1 O18 Mo2 . . 90.1(3) ?
Mo1 O18 Mo3 . . 90.1(3) ?
Mo2 O18 Mo3 . . 179.8(4) ?
Mo1 O18 Mo5 . 6_556 90.5(2) ?
Mo2 O18 Mo5 . 6_556 90.1(2) ?
Mo3 O18 Mo5 . 6_556 89.9(2) ?
Mo1 O18 Mo5 . . 90.5(2) ?
Mo2 O18 Mo5 . . 90.1(2) ?
Mo3 O18 Mo5 . . 89.9(2) ?
Mo5 O18 Mo5 6_556 . 179.0(5) ?
Mo1 O18 Mo4 . . 179.5(4) ?
Mo2 O18 Mo4 . . 90.4(3) ?
Mo3 O18 Mo4 . . 89.4(3) ?
Mo5 O18 Mo4 6_556 . 89.5(2) ?
Mo5 O18 Mo4 . . 89.5(2) ?
Mo4 O17 Mo2 . . 115.6(5) ?
Mo1 O15 Mo3 . . 114.4(4) ?
Mo2 O14 Mo1 . . 117.3(5) ?
Mo2 O13 Mo5 . . 117.0(3) ?
Mo4 O11 Mo5 . . 117.1(4) ?
Mo5 O10 Mo1 . . 117.5(3) ?
Mo3 O8 Mo4 . . 118.5(6) ?
Mo3 O6 Mo5 . . 116.9(3) ?
C18 O4 H4A . . 109.5 ?
C11 O1 H1A . . 109.5 ?
H3WA O3W H3WA . 6_556 131(10) ?
H2WA O2W H2WB . . 151(10) ?
H1WA O1W H1WB . . 107(7) ?
C9 N3 C9 6_556 . 109.7(11) ?
C9 N3 H3A 6_556 . 125.2 ?
C9 N3 H3A . . 125.2 ?
C4 N2 C7 . . 109.7(7) ?
C4 N2 H2A . . 125.1 ?
C7 N2 H2A . . 125.1 ?
C2 N1 C2 6_556 . 110.3(12) ?
C2 N1 H1B 6_556 . 124.9 ?
C2 N1 H1B . . 124.9 ?
C19 C24 C23 . . 120.1(9) ?
C19 C24 H24A . . 119.9 ?
C23 C24 H24A . . 119.9 ?
C24 C23 C22 . . 120.7(9) ?
C24 C23 H23A . . 119.7 ?
C22 C23 H23A . . 119.7 ?
C21 C22 C23 . . 117.3(8) ?
C21 C22 C8 . . 120.3(8) ?
C23 C22 C8 . . 122.2(8) ?
C20 C21 C22 . . 120.4(9) ?
C20 C21 H21A . . 119.8 ?
C22 C21 H21A . . 119.8 ?
C21 C20 C19 . . 121.5(9) ?
C21 C20 H20A . . 119.2 ?
C19 C20 H20A . . 119.2 ?
C24 C19 C20 . . 119.7(9) ?
C24 C19 C18 . . 118.1(9) ?
C20 C19 C18 . . 122.1(9) ?
O3 C18 O4 . . 124.3(11) ?
O3 C18 C19 . . 119.9(10) ?
O4 C18 C19 . . 115.8(10) ?
C12 C17 C16 . . 120.6(10) ?
C12 C17 H17A . . 119.7 ?
C16 C17 H17A . . 119.7 ?
C15 C16 C17 . . 120.7(9) ?
C15 C16 H16A . . 119.6 ?
C17 C16 H16A . . 119.6 ?
C16 C15 C14 . . 118.1(9) ?
C16 C15 C3 . . 120.9(9) ?
C14 C15 C3 . . 120.9(9) ?
C13 C14 C15 . . 120.3(10) ?
C13 C14 H14A . . 119.8 ?
C15 C14 H14A . . 119.8 ?
C14 C13 C12 . . 120.9(10) ?
C14 C13 H13A . . 119.6 ?
C12 C13 H13A . . 119.6 ?
C17 C12 C13 . . 119.2(10) ?
C17 C12 C11 . . 121.7(10) ?
C13 C12 C11 . . 119.1(10) ?
O2 C11 O1 . . 127.0(11) ?
O2 C11 C12 . . 118.2(11) ?
O1 C11 C12 . . 114.6(11) ?
C10 C10 C9 6_556 . 109.7(5) ?
C10 C10 H10A 6_556 . 125.2 ?
C9 C10 H10A . . 125.2 ?
C8 C9 N3 . . 122.1(9) ?
C8 C9 C10 . . 132.1(9) ?
N3 C9 C10 . . 105.4(8) ?
C9 C8 C7 . . 124.7(8) ?
C9 C8 C22 . . 118.0(8) ?
C7 C8 C22 . . 117.3(8) ?
N2 C7 C8 . . 124.2(8) ?
N2 C7 C6 . . 105.6(8) ?
C8 C7 C6 . . 130.2(9) ?
C5 C6 C7 . . 109.2(8) ?
C5 C6 H6A . . 125.4 ?
C7 C6 H6A . . 125.4 ?
C6 C5 C4 . . 108.5(8) ?
C6 C5 H5A . . 125.7 ?
C4 C5 H5A . . 125.7 ?
N2 C4 C5 . . 106.8(9) ?
N2 C4 C3 . . 125.4(8) ?
C5 C4 C3 . . 127.9(9) ?
C2 C3 C4 . . 121.9(9) ?
C2 C3 C15 . . 119.4(9) ?
C4 C3 C15 . . 118.6(9) ?
N1 C2 C3 . . 124.2(9) ?
N1 C2 C1 . . 106.1(9) ?
C3 C2 C1 . . 129.5(9) ?
C1 C1 C2 6_556 . 108.7(5) ?
C1 C1 H1C 6_556 . 125.7 ?
C2 C1 H1C . . 125.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo5 O5 . 1.653(9) ?
Mo5 O10 . 1.902(8) ?
Mo5 O13 . 1.917(8) ?
Mo5 O6 . 1.925(8) ?
Mo5 O11 . 1.926(9) ?
Mo5 O18 . 2.3187(11) ?
Mo4 O12 . 1.672(14) ?
Mo4 O17 . 1.879(11) ?
Mo4 O11 . 1.907(9) ?
Mo4 O11 6_556 1.907(9) ?
Mo4 O8 . 1.932(10) ?
Mo4 O18 . 2.325(9) ?
Mo3 O7 . 1.674(10) ?
Mo3 O8 . 1.860(10) ?
Mo3 O6 6_556 1.912(8) ?
Mo3 O6 . 1.912(8) ?
Mo3 O15 . 1.974(9) ?
Mo3 O18 . 2.309(9) ?
Mo2 O16 . 1.666(11) ?
Mo2 O14 . 1.854(10) ?
Mo2 O13 6_556 1.915(8) ?
Mo2 O13 . 1.915(8) ?
Mo2 O17 . 1.996(11) ?
Mo2 O18 . 2.297(9) ?
Mo1 O9 . 1.649(10) ?
Mo1 O15 . 1.904(9) ?
Mo1 O10 . 1.931(8) ?
Mo1 O10 6_556 1.931(8) ?
Mo1 O14 . 1.954(9) ?
Mo1 O18 . 2.297(9) ?
O4 C18 . 1.267(11) ?
O4 H4A . 0.8200 ?
O3 C18 . 1.247(11) ?
O2 C11 . 1.242(12) ?
O1 C11 . 1.260(12) ?
O1 H1A . 0.8200 ?
O4W H4WA . 0.859(5) ?
O3W H3WA . 0.859(5) ?
O3W H3WA 6_556 0.859(5) ?
O2W H2WA . 0.860(5) ?
O2W H2WB . 0.860(5) ?
O1W H1WA . 0.860(5) ?
O1W H1WB . 0.859(5) ?
N3 C9 6_556 1.400(10) ?
N3 C9 . 1.400(10) ?
N3 H3A . 0.8600 ?
N2 C4 . 1.377(11) ?
N2 C7 . 1.391(11) ?
N2 H2A . 0.8600 ?
N1 C2 6_556 1.382(11) ?
N1 C2 . 1.382(11) ?
N1 H1B . 0.8600 ?
C24 C19 . 1.345(12) ?
C24 C23 . 1.389(12) ?
C24 H24A . 0.9300 ?
C23 C22 . 1.413(12) ?
C23 H23A . 0.9300 ?
C22 C21 . 1.385(12) ?
C22 C8 . 1.477(12) ?
C21 C20 . 1.364(12) ?
C21 H21A . 0.9300 ?
C20 C19 . 1.380(12) ?
C20 H20A . 0.9300 ?
C19 C18 . 1.496(13) ?
C17 C12 . 1.354(12) ?
C17 C16 . 1.395(12) ?
C17 H17A . 0.9300 ?
C16 C15 . 1.394(12) ?
C16 H16A . 0.9300 ?
C15 C14 . 1.401(12) ?
C15 C3 . 1.465(13) ?
C14 C13 . 1.368(13) ?
C14 H14A . 0.9300 ?
C13 C12 . 1.405(13) ?
C13 H13A . 0.9300 ?
C12 C11 . 1.496(14) ?
C10 C10 6_556 1.345(16) ?
C10 C9 . 1.401(12) ?
C10 H10A . 0.9300 ?
C9 C8 . 1.394(12) ?
C8 C7 . 1.403(12) ?
C7 C6 . 1.416(11) ?
C6 C5 . 1.349(12) ?
C6 H6A . 0.9300 ?
C5 C4 . 1.407(11) ?
C5 H5A . 0.9300 ?
C4 C3 . 1.420(12) ?
C3 C2 . 1.386(12) ?
C2 C1 . 1.427(12) ?
C1 C1 6_556 1.355(16) ?
C1 H1C . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O1W 7_686 0.82 1.90 2.656(11) 152 yes
O2W H2WA O3 4_576 0.86(2) 2.280(15) 2.694(10) 109.6(4) yes
O2W H2WA O3 7_685 0.86(2) 2.280(15) 2.694(10) 109.6(4) yes
O4 H4A O1W 7_586 0.82 1.94 2.675(11) 149 yes
O3W H3WA O2 7_585 0.86(5) 1.83(7) 2.644(11) 157(8) yes
O4W H4WA O2W 1_545 0.858(12) 2.351(16) 2.816(13) 114.4(12) yes
N2 H2A O4W . 0.86 2.09 2.936(9) 166 yes
O4W H4WA N1 . 0.858(12) 2.354(16) 2.960(12) 117.6(5) yes

_cod_database_fobs_code 2022274
