#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:07:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236127.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_7236127
loop_
_publ_author_name
'Yang, Xiaojian'
'Feng, Xiaojia'
'Tan, Huaqiao'
'Zang, Hongying'
'Wang, Xinlong'
'Wang, Yonghui'
'Wang, Enbo'
'Li, Yangguang'
_publ_section_title
;
 N-Doped graphene-coated molybdenum carbide nanoparticles as highly
 efficient electrocatalysts for the hydrogen evolution reaction
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3947
_journal_paper_doi               10.1039/C5TA09507G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C64 H84 Cl Mo13 N17 O48 P Zn3'
_chemical_formula_weight         3369.23
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.417(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7949(5)
_cell_length_b                   18.8786(6)
_cell_length_c                   19.6726(8)
_cell_measurement_reflns_used    6063
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1222
_cell_measurement_theta_min      2.9587
_cell_volume                     4938.9(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18380
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.6154
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' '
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+1.9799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                6608
_reflns_number_total             8947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta09507g2.cif
_cod_data_source_block           y2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7236127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.83474(6) 0.2500 0.04911(4) 0.0260(2) Uani 1 2 d S . .
Mo2 Mo 1.03279(5) 0.34011(3) 0.15305(3) 0.02973(17) Uani 1 1 d . . .
Mo3 Mo 0.66052(5) 0.34747(3) 0.13078(3) 0.02828(17) Uani 1 1 d . . .
Mo4 Mo 0.85838(5) 0.43883(3) 0.23231(4) 0.03200(17) Uani 1 1 d . . .
Mo5 Mo 0.70283(5) 0.34929(3) 0.31003(4) 0.03411(18) Uani 1 1 d . . .
Mo6 Mo 1.07512(5) 0.34049(3) 0.34721(3) 0.03256(17) Uani 1 1 d . . .
Mo7 Mo 0.91613(7) 0.2500 0.42163(5) 0.0349(2) Uani 1 2 d S . .
P1 P 0.86772(16) 0.2500 0.23442(12) 0.0169(5) Uani 1 2 d S . .
O1 O 0.9169(6) 0.2500 0.5068(4) 0.051(2) Uani 1 2 d S . .
O2 O 0.9470(5) 0.2500 0.3058(3) 0.0270(15) Uani 1 2 d S . .
O3 O 0.6260(5) 0.2500 0.1347(4) 0.0306(16) Uani 1 2 d S . .
O4 O 0.6668(5) 0.2500 0.3026(4) 0.0350(17) Uani 1 2 d S . .
O5 O 1.1719(4) 0.3947(3) 0.3837(3) 0.0447(13) Uani 1 1 d . . .
O6 O 0.7405(3) 0.4320(2) 0.1560(2) 0.0313(11) Uani 1 1 d . . .
O7 O 0.7769(4) 0.4320(2) 0.2957(3) 0.0352(12) Uani 1 1 d . . .
O8 O 1.0223(4) 0.3201(3) 0.4231(2) 0.0360(12) Uani 1 1 d . . .
O9 O 0.6299(4) 0.3822(3) 0.3574(3) 0.0446(14) Uani 1 1 d . . .
O10 O 0.9704(4) 0.4040(2) 0.3072(2) 0.0328(11) Uani 1 1 d . . .
O11 O 0.8854(4) 0.5262(3) 0.2357(3) 0.0450(14) Uani 1 1 d . . .
O12 O 0.8202(4) 0.3197(3) 0.3825(2) 0.0363(12) Uani 1 1 d . . .
O13 O 1.1415(5) 0.2500 0.3599(4) 0.0339(16) Uani 1 2 d S . .
O14 O 0.5591(3) 0.3789(3) 0.0702(3) 0.0376(12) Uani 1 1 d . . .
O15 O 1.0900(5) 0.2500 0.1397(4) 0.0323(16) Uani 1 2 d S . .
O16 O 0.9340(3) 0.3198(2) 0.0632(2) 0.0278(11) Uani 1 1 d . . .
O17 O 1.1090(4) 0.3964(2) 0.1246(3) 0.0382(12) Uani 1 1 d . . .
O18 O 0.8021(3) 0.3163(2) 0.2288(2) 0.0239(10) Uani 1 1 d . . .
O19 O 0.9188(4) 0.2500 0.1747(3) 0.0221(14) Uani 1 2 d S . .
O20 O 0.9358(3) 0.4041(2) 0.1713(2) 0.0302(11) Uani 1 1 d . . .
O21 O 0.6201(3) 0.3612(2) 0.2156(2) 0.0299(11) Uani 1 1 d . . .
O22 O 0.7464(3) 0.3181(2) 0.0762(2) 0.0282(11) Uani 1 1 d . . .
O23 O 1.0896(3) 0.3360(2) 0.2497(2) 0.0294(11) Uani 1 1 d . . .
O24 O 0.7872(5) 0.2500 -0.0404(3) 0.0322(16) Uani 1 2 d S . .
Mo8 Mo 0.63347(6) 0.2500 -0.26412(5) 0.0261(2) Uani 1 2 d S . .
O25 O 0.5954(6) 0.2500 -0.3536(4) 0.052(2) Uani 1 2 d S . .
O26 O 0.5253(5) 0.2500 -0.2336(4) 0.0423(19) Uani 1 2 d S . .
O27 O 0.7055(4) 0.3268(3) -0.2349(3) 0.0432(13) Uani 1 1 d . . .
Zn1 Zn 0.46592(9) 0.2500 -0.15235(7) 0.0348(3) Uani 1 2 d S . .
Zn2 Zn 0.78397(6) 0.40890(4) -0.24520(4) 0.0284(2) Uani 1 1 d . . .
Cl1 Cl 0.2992(2) 0.2500 -0.1705(2) 0.0626(9) Uani 1 2 d SU . .
N1 N 0.5140(5) 0.3438(3) -0.1099(3) 0.0364(15) Uani 1 1 d . . .
N2 N 0.6079(4) 0.4349(3) -0.0648(3) 0.0293(13) Uani 1 1 d . . .
N5 N 0.7001(4) 0.4934(3) -0.2393(3) 0.0298(14) Uani 1 1 d . . .
N6 N 0.6459(4) 0.6016(3) -0.2334(3) 0.0297(14) Uani 1 1 d . . .
N7 N 0.8135(4) 0.4060(3) -0.3389(3) 0.0367(15) Uani 1 1 d . . .
N8 N 0.8775(5) 0.4331(3) -0.4264(3) 0.0369(15) Uani 1 1 d . . .
C1 C 0.6069(6) 0.3652(4) -0.0797(4) 0.0338(17) Uani 1 1 d . . .
H1A H 0.6634 0.3363 -0.0702 0.041 Uiso 1 1 calc R . .
C2 C 0.5102(5) 0.4589(4) -0.0866(4) 0.0384(19) Uani 1 1 d . . .
H2A H 0.4875 0.5048 -0.0831 0.046 Uiso 1 1 calc R . .
C3 C 0.4548(6) 0.4022(4) -0.1139(4) 0.0409(19) Uani 1 1 d . . .
H3A H 0.3855 0.4028 -0.1330 0.049 Uiso 1 1 calc R . .
C4 C 0.6958(5) 0.4756(4) -0.0301(4) 0.0329(17) Uani 1 1 d . . .
C5 C 0.6855(6) 0.5426(4) -0.0046(4) 0.043(2) Uani 1 1 d . . .
H5A H 0.6221 0.5630 -0.0119 0.052 Uiso 1 1 calc R . .
C6 C 0.7897(5) 0.4452(4) -0.0207(4) 0.0347(17) Uani 1 1 d . . .
H6A H 0.7966 0.4007 -0.0391 0.042 Uiso 1 1 calc R . .
C7 C 0.7699(6) 0.5788(4) 0.0318(5) 0.050(2) Uani 1 1 d . . .
H7A H 0.7639 0.6245 0.0478 0.060 Uiso 1 1 calc R . .
C8 C 0.8616(6) 0.5481(4) 0.0444(4) 0.0374(18) Uani 1 1 d . . .
C9 C 0.8739(5) 0.4827(4) 0.0172(4) 0.0383(19) Uani 1 1 d . . .
H9A H 0.9379 0.4636 0.0241 0.046 Uiso 1 1 calc R . .
N3 N 1.0956(7) 0.5999(5) 0.1619(5) 0.0363(14) Uani 0.70 1 d PGU . 1
C11 C 1.0198(8) 0.5530(7) 0.1382(6) 0.0353(13) Uani 0.70 1 d PGU . 1
H11 H 1.0155 0.5080 0.1563 0.042 Uiso 0.70 1 calc PR . 1
N4 N 0.9514(8) 0.5832(6) 0.0835(5) 0.0367(13) Uani 0.70 1 d PGU . 1
C10 C 0.9849(6) 0.6488(4) 0.0734(4) 0.0427(18) Uani 0.70 1 d PGU . 1
H10 H 0.9524 0.6811 0.0392 0.051 Uiso 0.70 1 calc PR . 1
C12 C 1.0740(6) 0.6592(4) 0.1219(4) 0.0414(17) Uani 0.70 1 d PGU . 1
H12 H 1.1134 0.6998 0.1268 0.050 Uiso 0.70 1 calc PR . 1
N3A N 1.0860(17) 0.6022(13) 0.1745(12) 0.0363(14) Uani 0.30 1 d PGU . 2
C11A C 1.0293(19) 0.5527(15) 0.1316(14) 0.0353(13) Uani 0.30 1 d PGU . 2
H11A H 1.0459 0.5052 0.1290 0.042 Uiso 0.30 1 calc PR . 2
N4A N 0.9441(18) 0.5848(13) 0.0932(13) 0.0367(13) Uani 0.30 1 d PGU . 2
C10A C 0.9482(14) 0.6541(9) 0.1123(10) 0.039(2) Uani 0.30 1 d PGU . 2
H10A H 0.8996 0.6882 0.0942 0.047 Uiso 0.30 1 calc PR . 2
C12A C 1.0359(14) 0.6649(9) 0.1626(10) 0.038(2) Uani 0.30 1 d PGU . 2
H12A H 1.0578 0.7076 0.1850 0.045 Uiso 0.30 1 calc PR . 2
C13 C 0.6117(5) 0.4907(4) -0.2204(4) 0.0367(18) Uani 1 1 d . . .
H13A H 0.5800 0.4496 -0.2116 0.044 Uiso 1 1 calc R . .
C14 C 0.5784(5) 0.5563(4) -0.2168(4) 0.0390(19) Uani 1 1 d . . .
H14A H 0.5197 0.5690 -0.2052 0.047 Uiso 1 1 calc R . .
C15 C 0.7174(5) 0.5600(3) -0.2475(4) 0.0321(17) Uani 1 1 d . . .
H15A H 0.7724 0.5770 -0.2615 0.038 Uiso 1 1 calc R . .
C16 C 0.6443(5) 0.6778(4) -0.2340(4) 0.0302(17) Uani 1 1 d . . .
C17 C 0.6096(6) 0.7134(4) -0.1853(4) 0.042(2) Uani 1 1 d . . .
H17 H 0.5860 0.6887 -0.1520 0.050 Uiso 1 1 calc R . .
C18 C 0.6783(5) 0.7137(4) -0.2836(4) 0.0361(18) Uani 1 1 d . . .
H18 H 0.7013 0.6890 -0.3172 0.043 Uiso 1 1 calc R . .
C19 C 0.7613(6) 0.3718(4) -0.3982(4) 0.0421(19) Uani 1 1 d . . .
H19A H 0.7070 0.3418 -0.4007 0.050 Uiso 1 1 calc R . .
C20 C 0.8845(6) 0.4433(4) -0.3581(4) 0.0377(19) Uani 1 1 d . . .
H20A H 0.9319 0.4721 -0.3282 0.045 Uiso 1 1 calc R . .
C21 C 0.7994(6) 0.3874(4) -0.4527(4) 0.049(2) Uani 1 1 d . . .
H21A H 0.7774 0.3706 -0.4987 0.058 Uiso 1 1 calc R . .
C22 C 0.9410(6) 0.4662(4) -0.4641(4) 0.0337(18) Uani 1 1 d . . .
C23 C 1.0389(6) 0.4827(4) -0.4296(4) 0.044(2) Uani 1 1 d . . .
H23 H 1.0649 0.4708 -0.3824 0.052 Uiso 1 1 calc R . .
C24 C 0.9017(6) 0.4828(4) -0.5339(4) 0.043(2) Uani 1 1 d . . .
H24 H 0.8355 0.4711 -0.5567 0.052 Uiso 1 1 calc R . .
O1W O 1.1915(8) 0.2500 0.0268(6) 0.019(3) Uiso 0.50 2 d SP . .
O2W O 0.3995(12) 0.2500 0.0126(9) 0.055(4) Uiso 0.50 2 d SP . .
N11 N 0.7153(13) 0.7500 0.4123(9) 0.121(6) Uiso 1 2 d SD . .
C111 C 0.7184(17) 0.7500 0.4883(10) 0.148(3) Uiso 1 2 d SDU . .
C112 C 0.6172(17) 0.7500 0.5021(14) 0.155(3) Uiso 1 2 d SDU . .
C113 C 0.543(2) 0.7114(14) 0.5302(18) 0.154(4) Uiso 0.50 1 d PDU . .
C114 C 0.4541(19) 0.7500 0.5430(14) 0.157(4) Uiso 1 2 d SDU . .
C211 C 0.8179(15) 0.7250(15) 0.4092(15) 0.150(3) Uiso 0.50 1 d PDU . .
C212 C 0.857(2) 0.7013(14) 0.3477(15) 0.153(4) Uiso 0.50 1 d PDU . .
C213 C 0.9425(18) 0.7500 0.3421(12) 0.153 Uiso 1 2 d SDU . .
C214 C 0.9790(19) 0.7500 0.2787(12) 0.153 Uiso 1 2 d SDU . .
C311 C 0.6618(12) 0.6861(8) 0.3774(9) 0.149(3) Uiso 1 1 d DU . .
C312 C 0.671(3) 0.6201(13) 0.4235(14) 0.154(3) Uiso 0.50 1 d PDU A 1
C313 C 0.628(3) 0.5705(18) 0.3604(17) 0.155(3) Uiso 0.50 1 d PDU A 1
C314 C 0.649(3) 0.5662(19) 0.2889(16) 0.166(6) Uiso 0.50 1 d PDU A 1
C412 C 0.708(2) 0.6133(11) 0.387(2) 0.155(3) Uiso 0.50 1 d PDU A 2
C413 C 0.635(2) 0.5532(19) 0.391(2) 0.156(4) Uiso 0.50 1 d PDU A 2
C414 C 0.531(2) 0.5489(18) 0.3998(19) 0.145(6) Uiso 0.50 1 d PDU A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O24 Mo1 O16 102.6(2) . .
O24 Mo1 O16 102.6(2) . 4_565
O16 Mo1 O16 89.8(3) . 4_565
O24 Mo1 O22 100.7(2) . 4_565
O16 Mo1 O22 156.3(2) . 4_565
O16 Mo1 O22 88.89(19) 4_565 4_565
O24 Mo1 O22 100.7(2) . .
O16 Mo1 O22 88.89(19) . .
O16 Mo1 O22 156.3(2) 4_565 .
O22 Mo1 O22 83.0(3) 4_565 .
O24 Mo1 O19 174.4(3) . .
O16 Mo1 O19 73.53(16) . .
O16 Mo1 O19 73.53(16) 4_565 .
O22 Mo1 O19 83.47(17) 4_565 .
O22 Mo1 O19 83.47(17) . .
O17 Mo2 O23 103.6(2) . .
O17 Mo2 O20 101.1(2) . .
O23 Mo2 O20 87.7(2) . .
O17 Mo2 O15 101.4(2) . .
O23 Mo2 O15 91.5(2) . .
O20 Mo2 O15 157.0(2) . .
O17 Mo2 O16 99.7(2) . .
O23 Mo2 O16 156.67(18) . .
O20 Mo2 O16 86.52(19) . .
O15 Mo2 O16 85.2(2) . .
O17 Mo2 O19 170.4(2) . .
O23 Mo2 O19 84.7(2) . .
O20 Mo2 O19 83.77(16) . .
O15 Mo2 O19 73.31(18) . .
O16 Mo2 O19 72.21(19) . .
O14 Mo3 O22 103.3(2) . .
O14 Mo3 O3 101.4(3) . .
O22 Mo3 O3 86.6(2) . .
O14 Mo3 O21 100.9(2) . .
O22 Mo3 O21 155.8(2) . .
O3 Mo3 O21 87.8(2) . .
O14 Mo3 O6 101.6(2) . .
O22 Mo3 O6 89.24(19) . .
O3 Mo3 O6 156.9(2) . .
O21 Mo3 O6 86.73(19) . .
O14 Mo3 O18 171.6(2) . .
O22 Mo3 O18 83.49(17) . .
O3 Mo3 O18 83.7(2) . .
O21 Mo3 O18 72.45(17) . .
O6 Mo3 O18 73.21(17) . .
O11 Mo4 O7 101.7(2) . .
O11 Mo4 O6 103.3(2) . .
O7 Mo4 O6 89.0(2) . .
O11 Mo4 O20 101.8(2) . .
O7 Mo4 O20 156.16(19) . .
O6 Mo4 O20 89.1(2) . .
O11 Mo4 O10 100.3(2) . .
O7 Mo4 O10 88.3(2) . .
O6 Mo4 O10 156.32(19) . .
O20 Mo4 O10 84.0(2) . .
O11 Mo4 O18 173.9(2) . .
O7 Mo4 O18 73.34(17) . .
O6 Mo4 O18 73.40(17) . .
O20 Mo4 O18 83.36(16) . .
O10 Mo4 O18 83.30(17) . .
O9 Mo5 O21 101.9(2) . .
O9 Mo5 O7 101.6(2) . .
O21 Mo5 O7 88.0(2) . .
O9 Mo5 O12 102.0(2) . .
O21 Mo5 O12 156.08(19) . .
O7 Mo5 O12 88.3(2) . .
O9 Mo5 O4 102.9(3) . .
O21 Mo5 O4 88.0(3) . .
O7 Mo5 O4 155.4(2) . .
O12 Mo5 O4 85.6(3) . .
O9 Mo5 O18 171.3(2) . .
O21 Mo5 O18 71.90(16) . .
O7 Mo5 O18 72.56(16) . .
O12 Mo5 O18 84.45(17) . .
O4 Mo5 O18 83.2(2) . .
O5 Mo6 O8 102.6(2) . .
O5 Mo6 O10 103.0(2) . .
O8 Mo6 O10 92.7(2) . .
O5 Mo6 O13 100.9(3) . .
O8 Mo6 O13 89.3(2) . .
O10 Mo6 O13 155.0(2) . .
O5 Mo6 O23 99.5(2) . .
O8 Mo6 O23 157.8(2) . .
O10 Mo6 O23 83.42(19) . .
O13 Mo6 O23 85.4(2) . .
O5 Mo6 O2 172.2(2) . .
O8 Mo6 O2 73.7(2) . .
O10 Mo6 O2 84.20(18) . .
O13 Mo6 O2 72.5(2) . .
O23 Mo6 O2 84.12(19) . .
O1 Mo7 O12 103.1(2) . 4_565
O1 Mo7 O12 103.1(2) . .
O12 Mo7 O12 88.8(3) 4_565 .
O1 Mo7 O8 100.3(3) . .
O12 Mo7 O8 156.5(2) 4_565 .
O12 Mo7 O8 88.6(2) . .
O1 Mo7 O8 100.3(2) . 4_565
O12 Mo7 O8 88.6(2) 4_565 4_565
O12 Mo7 O8 156.5(2) . 4_565
O8 Mo7 O8 84.5(3) . 4_565
O1 Mo7 O2 169.9(3) . .
O12 Mo7 O2 84.00(18) 4_565 .
O12 Mo7 O2 84.00(18) . .
O8 Mo7 O2 72.46(17) . .
O8 Mo7 O2 72.46(17) 4_565 .
O19 P1 O18 109.3(2) . 4_565
O19 P1 O18 109.3(2) . .
O18 P1 O18 109.6(3) 4_565 .
O19 P1 O2 110.1(3) . .
O18 P1 O2 109.2(2) 4_565 .
O18 P1 O2 109.2(2) . .
P1 O2 Mo7 126.9(3) . .
P1 O2 Mo6 125.7(2) . .
Mo7 O2 Mo6 88.81(18) . .
P1 O2 Mo6 125.7(2) . 4_565
Mo7 O2 Mo6 88.81(18) . 4_565
Mo6 O2 Mo6 89.0(2) . 4_565
Mo3 O3 Mo3 149.4(3) . 4_565
Mo5 O4 Mo5 151.3(4) . 4_565
Mo4 O6 Mo3 124.7(2) . .
Mo4 O7 Mo5 125.6(2) . .
Mo6 O8 Mo7 125.0(3) . .
Mo6 O10 Mo4 154.2(3) . .
Mo7 O12 Mo5 149.9(3) . .
Mo6 O13 Mo6 125.3(3) 4_565 .
Mo2 O15 Mo2 124.4(3) 4_565 .
Mo1 O16 Mo2 125.3(2) . .
P1 O18 Mo3 126.2(2) . .
P1 O18 Mo4 126.6(2) . .
Mo3 O18 Mo4 88.60(14) . .
P1 O18 Mo5 125.7(2) . .
Mo3 O18 Mo5 89.18(14) . .
Mo4 O18 Mo5 88.27(13) . .
P1 O19 Mo2 126.1(2) . .
P1 O19 Mo2 126.1(2) . 4_565
Mo2 O19 Mo2 88.89(19) . 4_565
P1 O19 Mo1 126.1(3) . .
Mo2 O19 Mo1 88.73(17) . .
Mo2 O19 Mo1 88.73(17) 4_565 .
Mo2 O20 Mo4 150.3(3) . .
Mo3 O21 Mo5 126.4(2) . .
Mo3 O22 Mo1 152.6(3) . .
Mo2 O23 Mo6 150.0(3) . .
O25 Mo8 O26 107.4(4) . .
O25 Mo8 O27 109.2(2) . .
O26 Mo8 O27 110.2(2) . .
O25 Mo8 O27 109.2(2) . 4_565
O26 Mo8 O27 110.2(2) . 4_565
O27 Mo8 O27 110.4(4) . 4_565
Mo8 O26 Zn1 148.2(5) . .
Mo8 O27 Zn2 155.2(3) . .
O26 Zn1 N1 100.1(2) . .
O26 Zn1 N1 100.1(2) . 4_565
N1 Zn1 N1 125.2(4) . 4_565
O26 Zn1 Cl1 120.0(2) . .
N1 Zn1 Cl1 106.31(17) . .
N1 Zn1 Cl1 106.31(17) 4_565 .
O27 Zn2 N3A 105.8(7) . 3_765
O27 Zn2 N7 109.5(2) . .
N3A Zn2 N7 106.2(7) 3_765 .
O27 Zn2 N5 106.6(2) . .
N3A Zn2 N5 118.6(7) 3_765 .
N7 Zn2 N5 109.9(2) . .
O27 Zn2 N3 102.3(3) . 3_765
N3A Zn2 N3 8.9(8) 3_765 3_765
N7 Zn2 N3 115.1(3) . 3_765
N5 Zn2 N3 112.8(3) . 3_765
C1 N1 C3 105.9(6) . .
C1 N1 Zn1 129.3(5) . .
C3 N1 Zn1 124.5(5) . .
C1 N2 C2 107.5(6) . .
C1 N2 C4 125.6(6) . .
C2 N2 C4 126.9(6) . .
C15 N5 C13 106.1(6) . .
C15 N5 Zn2 129.7(5) . .
C13 N5 Zn2 124.1(4) . .
C15 N6 C14 105.5(6) . .
C15 N6 C16 126.2(5) . .
C14 N6 C16 128.2(5) . .
C20 N7 C19 105.5(6) . .
C20 N7 Zn2 126.3(5) . .
C19 N7 Zn2 127.9(5) . .
C20 N8 C21 108.1(6) . .
C20 N8 C22 124.7(6) . .
C21 N8 C22 127.3(6) . .
N1 C1 N2 110.4(6) . .
N1 C1 H1A 124.8 . .
N2 C1 H1A 124.8 . .
C3 C2 N2 105.6(6) . .
C3 C2 H2A 127.2 . .
N2 C2 H2A 127.2 . .
C2 C3 N1 110.7(7) . .
C2 C3 H3A 124.7 . .
N1 C3 H3A 124.7 . .
C5 C4 C6 121.0(7) . .
C5 C4 N2 120.3(6) . .
C6 C4 N2 118.7(6) . .
C7 C5 C4 119.2(7) . .
C7 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C4 C6 C9 118.5(7) . .
C4 C6 H6A 120.7 . .
C9 C6 H6A 120.7 . .
C8 C7 C5 120.3(7) . .
C8 C7 H7A 119.8 . .
C5 C7 H7A 119.8 . .
C7 C8 C9 121.2(7) . .
C7 C8 N4 122.2(8) . .
C9 C8 N4 116.5(7) . .
C7 C8 N4A 116.6(11) . .
C9 C8 N4A 121.9(11) . .
N4 C8 N4A 9.5(12) . .
C8 C9 C6 119.6(7) . .
C8 C9 H9A 120.2 . .
C6 C9 H9A 120.2 . .
C11 N3 C12 108.0 . .
C11 N3 Zn2 128.5(5) . 3_765
C12 N3 Zn2 123.3(5) . 3_765
N4 C11 N3 108.0 . .
N4 C11 H11 126.0 . .
N3 C11 H11 126.0 . .
C11 N4 C10 108.0 . .
C11 N4 C8 123.5(7) . .
C10 N4 C8 128.5(7) . .
C12 C10 N4 108.0 . .
C12 C10 H10 126.0 . .
N4 C10 H10 126.0 . .
C10 C12 N3 108.0 . .
C10 C12 H12 126.0 . .
N3 C12 H12 126.0 . .
C11A N3A C12A 108.0 . .
C11A N3A Zn2 129.2(13) . 3_765
C12A N3A Zn2 122.7(13) . 3_765
N3A C11A N4A 108.0 . .
N3A C11A H11A 126.0 . .
N4A C11A H11A 126.0 . .
C11A N4A C10A 108.0 . .
C11A N4A C8 124.3(16) . .
C10A N4A C8 127.5(16) . .
C12A C10A N4A 108.0 . .
C12A C10A H10A 126.0 . .
N4A C10A H10A 126.0 . .
C10A C12A N3A 108.0 . .
C10A C12A H12A 126.0 . .
N3A C12A H12A 126.0 . .
C14 C13 N5 109.0(6) . .
C14 C13 H13A 125.5 . .
N5 C13 H13A 125.5 . .
C13 C14 N6 107.7(6) . .
C13 C14 H14A 126.2 . .
N6 C14 H14A 126.2 . .
N5 C15 N6 111.7(6) . .
N5 C15 H15A 124.2 . .
N6 C15 H15A 124.2 . .
C17 C16 C18 120.6(7) . .
C17 C16 N6 119.7(6) . .
C18 C16 N6 119.7(6) . .
C16 C17 C17 119.7(4) . 4_575
C16 C17 H17 120.2 . .
C17 C17 H17 120.2 4_575 .
C18 C18 C16 119.7(4) 4_575 .
C18 C18 H18 120.1 4_575 .
C16 C18 H18 120.1 . .
C21 C19 N7 110.4(7) . .
C21 C19 H19A 124.8 . .
N7 C19 H19A 124.8 . .
N8 C20 N7 110.3(7) . .
N8 C20 H20A 124.9 . .
N7 C20 H20A 124.9 . .
C19 C21 N8 105.7(7) . .
C19 C21 H21A 127.1 . .
N8 C21 H21A 127.1 . .
C24 C22 C23 121.1(7) . .
C24 C22 N8 119.0(7) . .
C23 C22 N8 119.9(7) . .
C22 C23 C24 119.3(8) . 3_764
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 3_764 .
C22 C24 C23 119.6(7) . 3_764
C22 C24 H24 120.2 . .
C23 C24 H24 120.2 3_764 .
C111 N11 C311 110.1(12) . .
C111 N11 C311 110.1(12) . 4_575
C311 N11 C311 108.8(19) . 4_575
C111 N11 C211 105.3(17) . 4_575
C311 N11 C211 126.4(17) . 4_575
C311 N11 C211 94.8(14) 4_575 4_575
C111 N11 C211 105.3(16) . .
C311 N11 C211 94.8(14) . .
C311 N11 C211 126.4(17) 4_575 .
C211 N11 C211 36(2) 4_575 .
N11 C111 C112 114.0(19) . .
C113 C112 C113 59(2) 4_575 .
C113 C112 C111 147.5(15) 4_575 .
C113 C112 C111 147.5(15) . .
C113 C113 C112 60.5(12) 4_575 .
C113 C113 C114 61.0(12) 4_575 .
C112 C113 C114 120(2) . .
C113 C114 C113 58(2) 4_575 .
C211 C211 N11 71.8(11) 4_575 .
C211 C211 C212 107.1(14) 4_575 .
N11 C211 C212 131(2) . .
C211 C211 C212 46.2(9) 4_575 4_575
N11 C211 C212 102.2(17) . 4_575
C212 C211 C212 61.0(18) . 4_575
C211 C212 C213 109.0(13) . .
C211 C212 C212 72.9(14) . 4_575
C213 C212 C212 52.9(12) . 4_575
C211 C212 C211 26.7(15) . 4_575
C213 C212 C211 87.8(14) . 4_575
C212 C212 C211 46.2(9) 4_575 4_575
C214 C213 C212 120.7(18) . 4_575
C214 C213 C212 120.7(18) . .
C212 C213 C212 74(2) 4_575 .
N11 C311 C412 122.5(18) . .
N11 C311 C312 115.9(17) . .
C412 C311 C312 38.3(16) . .
C311 C312 C313 93.7(18) . .
C314 C313 C312 130.9(14) . .
C311 C412 C413 114(3) . .
C414 C413 C412 136(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O24 1.707(7) .
Mo1 O16 1.868(4) .
Mo1 O16 1.868(4) 4_565
Mo1 O22 1.941(4) 4_565
Mo1 O22 1.941(4) .
Mo1 O19 2.435(6) .
Mo2 O17 1.692(4) .
Mo2 O23 1.855(5) .
Mo2 O20 1.906(4) .
Mo2 O15 1.923(3) .
Mo2 O16 1.961(5) .
Mo2 O19 2.430(4) .
Mo3 O14 1.686(5) .
Mo3 O22 1.882(4) .
Mo3 O3 1.9076(17) .
Mo3 O21 1.913(4) .
Mo3 O6 1.929(5) .
Mo3 O18 2.424(4) .
Mo4 O11 1.689(5) .
Mo4 O7 1.893(5) .
Mo4 O6 1.901(5) .
Mo4 O20 1.921(4) .
Mo4 O10 1.944(5) .
Mo4 O18 2.435(4) .
Mo5 O9 1.662(5) .
Mo5 O21 1.917(5) .
Mo5 O7 1.928(5) .
Mo5 O12 1.934(5) .
Mo5 O4 1.9346(18) .
Mo5 O18 2.445(4) .
Mo6 O5 1.684(5) .
Mo6 O8 1.868(5) .
Mo6 O10 1.881(5) .
Mo6 O13 1.923(3) .
Mo6 O23 1.983(5) .
Mo6 O2 2.437(5) .
Mo7 O1 1.673(7) .
Mo7 O12 1.879(5) 4_565
Mo7 O12 1.879(5) .
Mo7 O8 1.968(5) .
Mo7 O8 1.968(5) 4_565
Mo7 O2 2.426(6) .
P1 O19 1.522(6) .
P1 O18 1.532(4) 4_565
P1 O18 1.532(4) .
P1 O2 1.534(7) .
O2 Mo6 2.437(4) 4_565
O3 Mo3 1.9076(17) 4_565
O4 Mo5 1.9346(18) 4_565
O13 Mo6 1.923(3) 4_565
O15 Mo2 1.923(3) 4_565
O19 Mo2 2.430(4) 4_565
Mo8 O25 1.698(8) .
Mo8 O26 1.751(7) .
Mo8 O27 1.766(5) .
Mo8 O27 1.766(5) 4_565
O26 Zn1 1.980(7) .
O27 Zn2 1.931(5) .
Zn1 N1 1.995(6) .
Zn1 N1 1.995(6) 4_565
Zn1 Cl1 2.232(3) .
Zn2 N3A 1.97(2) 3_765
Zn2 N7 1.992(6) .
Zn2 N5 1.992(5) .
Zn2 N3 2.006(10) 3_765
N1 C1 1.324(9) .
N1 C3 1.362(9) .
N2 C1 1.346(8) .
N2 C2 1.378(9) .
N2 C4 1.445(9) .
N5 C15 1.299(8) .
N5 C13 1.366(8) .
N6 C15 1.347(8) .
N6 C14 1.366(8) .
N6 C16 1.438(8) .
N7 C20 1.339(8) .
N7 C19 1.361(9) .
N8 C20 1.333(9) .
N8 C21 1.370(9) .
N8 C22 1.433(8) .
C1 H1A 0.9300 .
C2 C3 1.341(10) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.382(10) .
C4 C6 1.384(10) .
C5 C7 1.375(11) .
C5 H5A 0.9300 .
C6 C9 1.395(10) .
C6 H6A 0.9300 .
C7 C8 1.353(10) .
C7 H7A 0.9300 .
C8 C9 1.374(10) .
C8 N4 1.435(13) .
C8 N4A 1.45(3) .
C9 H9A 0.9300 .
N3 C11 1.355(8) .
N3 C12 1.355(8) .
N3 Zn2 2.006(10) 3_765
C11 N4 1.355(8) .
C11 H11 0.9300 .
N4 C10 1.355(8) .
C10 C12 1.355(8) .
C10 H10 0.9300 .
C12 H12 0.9300 .
N3A C11A 1.359(19) .
N3A C12A 1.359(19) .
N3A Zn2 1.97(2) 3_765
C11A N4A 1.359(19) .
C11A H11A 0.9300 .
N4A C10A 1.359(19) .
C10A C12A 1.359(19) .
C10A H10A 0.9300 .
C12A H12A 0.9300 .
C13 C14 1.329(10) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.359(10) .
C16 C18 1.370(10) .
C17 C17 1.382(13) 4_575
C17 H17 0.9300 .
C18 C18 1.369(13) 4_575
C18 H18 0.9300 .
C19 C21 1.346(10) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C24 1.373(11) .
C22 C23 1.376(10) .
C23 C24 1.387(10) 3_764
C23 H23 0.9300 .
C24 C23 1.387(10) 3_764
C24 H24 0.9300 .
N11 C111 1.483(10) .
N11 C311 1.485(9) .
N11 C311 1.485(9) 4_575
N11 C211 1.508(10) 4_575
N11 C211 1.508(10) .
C111 C112 1.493(10) .
C112 C113 1.478(10) 4_575
C112 C113 1.478(10) .
C113 C113 1.46(5) 4_575
C113 C114 1.503(10) .
C114 C113 1.503(10) 4_575
C211 C211 0.94(6) 4_575
C211 C212 1.516(10) .
C211 C212 2.01(3) 4_575
C212 C213 1.524(10) .
C212 C212 1.84(5) 4_575
C212 C211 2.01(3) 4_575
C213 C214 1.464(10) .
C213 C212 1.524(10) 4_575
C311 C412 1.508(10) .
C311 C312 1.526(10) .
C312 C313 1.541(10) .
C313 C314 1.512(10) .
C412 C413 1.537(10) .
C413 C414 1.488(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O24 0.93 2.32 3.239(9) 170.3 .
C2 H2A O14 0.93 2.32 3.250(9) 176.4 3_665
C11 H11 O17 0.93 2.63 3.240(13) 123.8 .
C11 H11 O20 0.93 2.31 3.174(13) 155.2 .
C10 H10 O1W 0.93 2.44 3.302(12) 154.4 3_765
C12 H12 O24 0.93 2.63 3.289(9) 128.4 3_765
C11A H11A O17 0.93 2.24 3.16(3) 171.5 .
C10A H10A O1W 0.93 2.65 3.42(2) 140.4 3_765
C14 H14A O21 0.93 2.30 3.156(8) 152.9 3_665
C15 H15A O23 0.93 2.48 3.317(8) 150.1 3_765
C19 H19A O25 0.93 2.64 3.516(10) 156.4 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.364 0.037 0.428 23.8 -0.5
2 0.364 0.463 0.428 23.3 -1.0
3 0.418 0.586 0.512 6.8 -0.4
4 0.418 0.914 0.512 6.3 -0.2
5 0.583 0.083 0.490 6.9 -0.4
6 0.583 0.417 0.490 6.4 -0.2
7 0.636 0.538 0.573 23.7 -0.7
8 0.636 0.961 0.573 23.4 -0.1
