#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:19:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347434.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_4347434
loop_
_publ_author_name
'Chen, Zhao-Yi'
'Lü, Jing-Hua'
'Yu, Kai'
'Zhang, He'
'Wang, Lu'
'Wang, Chun-Mei'
'Zhou, Bai-Bin'
_publ_section_title
;
 Nonclassical Phosphomolybdates with Different Degrees of Reduction:
 Syntheses and Structural and Photo/Electrocatalytic Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8309
_journal_page_last               8320
_journal_paper_doi               10.1021/acs.inorgchem.6b00158
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H46 Fe Mo18 N20 O82 P6 Sr'
_chemical_formula_sum            'C36 H46 Fe Mo18 N20 O82 P6 Sr'
_chemical_formula_weight         4127.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8296(9)
_cell_length_b                   34.5086(19)
_cell_length_c                   18.2360(10)
_cell_measurement_reflns_used    53068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.18
_cell_volume                     10590.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1497
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.6143
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7872
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.574
_refine_diff_density_min         -2.874
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         18632
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0780
_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)+(0.1296P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                9414
_reflns_number_total             18632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00158_si_002.cif
_cod_data_source_block           p_0m
_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/ACS/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)/n
_cod_database_code               4347434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.46695(15) 0.75944(7) 0.74383(14) 0.0208(6) Uani 1 1 d U
Mo1 Mo 0.93611(9) 0.61158(5) 0.60056(8) 0.0183(4) Uani 1 1 d .
Mo2 Mo 0.86031(9) 0.63398(5) 0.78500(8) 0.0197(4) Uani 1 1 d .
Mo3 Mo 0.65403(10) 0.63222(5) 0.80279(8) 0.0205(4) Uani 1 1 d .
Mo4 Mo 0.53680(9) 0.60886(5) 0.63688(8) 0.0193(4) Uani 1 1 d .
Mo5 Mo 0.64137(10) 0.51449(5) 0.63661(9) 0.0231(4) Uani 1 1 d .
Mo6 Mo 0.91385(9) 0.60759(5) 0.39738(8) 0.0186(4) Uani 1 1 d .
Mo7 Mo 0.84033(10) 0.51565(5) 0.61762(9) 0.0221(4) Uani 1 1 d .
Mo8 Mo 0.70250(9) 0.76110(4) 0.40187(8) 0.0198(4) Uani 1 1 d .
Mo9 Mo 0.75955(10) 0.54807(5) 0.79320(8) 0.0229(4) Uani 1 1 d .
Mo10 Mo 0.61661(10) 0.50960(5) 0.43325(9) 0.0223(4) Uani 1 1 d .
Mo11 Mo 0.51104(9) 0.60261(4) 0.43442(8) 0.0188(4) Uani 1 1 d .
Mo12 Mo 0.81973(10) 0.51139(5) 0.41314(9) 0.0235(4) Uani 1 1 d .
Mo13 Mo 0.58700(9) 0.61803(5) 0.24825(8) 0.0193(4) Uani 1 1 d .
Sr1 Sr 0.72064(10) 0.67159(5) 0.51200(8) 0.0162(4) Uani 1 1 d .
Mo14 Mo 0.72663(9) 0.76579(4) 0.60789(8) 0.0206(4) Uani 1 1 d .
Mo15 Mo 0.75352(10) 0.71770(5) 0.79109(8) 0.0228(4) Uani 1 1 d .
Mo16 Mo 0.68532(9) 0.70338(5) 0.22767(8) 0.0218(4) Uani 1 1 d .
Mo17 Mo 0.69444(10) 0.53503(5) 0.25381(8) 0.0235(4) Uani 1 1 d .
Mo18 Mo 0.79398(9) 0.62036(5) 0.22976(8) 0.0200(4) Uani 1 1 d .
P1 P 0.7393(3) 0.60283(13) 0.6339(2) 0.0142(10) Uani 1 1 d .
P2 P 0.7117(3) 0.59669(13) 0.4041(2) 0.0140(10) Uani 1 1 d .
P4 P 0.5620(3) 0.68992(13) 0.3758(2) 0.0173(10) Uani 1 1 d .
P3 P 0.8419(3) 0.69337(13) 0.3503(2) 0.0174(10) Uani 1 1 d .
P5 P 0.8771(3) 0.70010(13) 0.6447(2) 0.0173(10) Uani 1 1 d .
P6 P 0.5993(3) 0.69792(13) 0.6706(2) 0.0169(10) Uani 1 1 d .
O1 O 0.6251(7) 0.5205(3) 0.3207(6) 0.0252(11) Uani 1 1 d U
O2 O 0.9074(7) 0.4808(4) 0.6366(7) 0.029(2) Uani 1 1 d U
O3 O 0.5811(7) 0.6131(4) 0.7419(7) 0.0305(10) Uani 1 1 d U
O4 O 0.9331(7) 0.6708(3) 0.6073(6) 0.0249(13) Uani 1 1 d U
O5 O 0.8295(7) 0.5103(4) 0.5169(6) 0.0262(11) Uani 1 1 d U
O6 O 0.7870(7) 0.6191(3) 0.4246(6) 0.0238(10) Uani 1 1 d U
O7 O 0.6739(7) 0.5312(4) 0.7458(7) 0.0283(11) Uani 1 1 d U
O8 O 0.5381(7) 0.6684(4) 0.6436(7) 0.0284(12) Uani 1 1 d U
O9 O 0.8470(7) 0.6389(4) 0.1596(6) 0.026(2) Uani 1 1 d U
O10 O 0.9177(7) 0.6157(3) 0.7117(6) 0.0256(11) Uani 1 1 d U
O11 O 1.0350(7) 0.6084(3) 0.6130(6) 0.025(2) Uani 1 1 d U
O12 O 0.6415(7) 0.6171(3) 0.4380(6) 0.0244(10) Uani 1 1 d U
O13 O 0.8066(7) 0.6233(3) 0.5960(6) 0.0247(10) Uani 1 1 d U
O14 O 0.6617(7) 0.6232(3) 0.6093(7) 0.0260(10) Uani 1 1 d U
O15 O 0.7854(7) 0.6717(3) 0.2951(6) 0.0243(10) Uani 1 1 d U
O16 O 0.6222(7) 0.7085(3) 0.4272(6) 0.0252(11) Uani 1 1 d U
O17 O 0.6918(7) 0.7400(3) 0.3024(6) 0.0255(11) Uani 1 1 d U
O18 O 0.9060(7) 0.6670(3) 0.3806(6) 0.0245(12) Uani 1 1 d U
O19 O 0.7690(7) 0.5173(4) 0.8643(7) 0.030(2) Uani 1 1 d U
O20 O 0.4424(8) 0.6042(4) 0.6660(7) 0.032(2) Uani 1 1 d U
O21 O 0.5568(7) 0.7327(4) 0.7035(7) 0.0304(13) Uani 1 1 d U
O22 O 0.6325(7) 0.5095(4) 0.5373(6) 0.0264(11) Uani 1 1 d U
O23 O 0.7174(7) 0.7554(4) 0.5055(6) 0.0257(12) Uani 1 1 d U
O24 O 0.5185(7) 0.6350(4) 0.1899(7) 0.0272(19) Uani 1 1 d U
O25 O 0.8136(7) 0.7145(3) 0.5928(6) 0.0254(11) Uani 1 1 d U
O26 O 0.5313(7) 0.6015(3) 0.3242(6) 0.0254(11) Uani 1 1 d U
O27 O 0.5193(7) 0.6098(3) 0.5351(7) 0.0261(12) Uani 1 1 d U
O28 O 0.6877(7) 0.5893(4) 0.8474(7) 0.0280(13) Uani 1 1 d U
O29 O 0.7920(7) 0.7106(3) 0.4128(6) 0.0245(11) Uani 1 1 d U
O30 O 0.7198(7) 0.4818(4) 0.4177(6) 0.0261(12) Uani 1 1 d U
O31 O 0.6867(7) 0.5011(4) 0.1882(7) 0.028(2) Uani 1 1 d U
O32 O 0.7504(7) 0.6061(4) 0.7195(6) 0.0261(9) Uani 1 1 d U
O33 O 0.5092(7) 0.6616(4) 0.4164(6) 0.0259(12) Uani 1 1 d U
O34 O 0.7017(7) 0.5965(3) 0.3179(6) 0.0244(9) Uani 1 1 d U
O35 O 0.6198(7) 0.7894(3) 0.4000(7) 0.027(2) Uani 1 1 d U
O36 O 0.9057(7) 0.5601(3) 0.6060(6) 0.0256(10) Uani 1 1 d U
O37 O 0.6577(7) 0.6806(4) 0.7293(7) 0.0276(10) Uani 1 1 d U
O38 O 0.6855(7) 0.6452(3) 0.2059(6) 0.0246(11) Uani 1 1 d U
O39 O 0.7825(7) 0.5217(3) 0.3071(6) 0.0252(11) Uani 1 1 d U
O40 O 0.9317(7) 0.6129(3) 0.4996(6) 0.0244(12) Uani 1 1 d U
O41 O 0.5995(7) 0.7151(4) 0.1822(7) 0.0305(19) Uani 1 1 d U
O42 O 0.7642(7) 0.5741(3) 0.1959(6) 0.0249(12) Uani 1 1 d U
O43 O 0.7598(7) 0.6606(4) 0.8230(7) 0.0270(11) Uani 1 1 d U
O44 O 0.8686(7) 0.6059(3) 0.2942(6) 0.0248(11) Uani 1 1 d U
O45 O 0.5992(8) 0.6536(4) 0.8683(7) 0.0343(19) Uani 1 1 d U
O46 O 0.6479(8) 0.7963(4) 0.6175(7) 0.032(2) Uani 1 1 d U
O47 O 0.8823(7) 0.4753(4) 0.3892(7) 0.029(2) Uani 1 1 d U
O48 O 0.8046(7) 0.7975(4) 0.6068(7) 0.031(2) Uani 1 1 d U
O49 O 0.7445(7) 0.4874(4) 0.6380(7) 0.0284(11) Uani 1 1 d U
O50 O 0.8300(7) 0.5320(3) 0.7284(6) 0.0263(11) Uani 1 1 d U
O51 O 0.8854(7) 0.5554(3) 0.4061(6) 0.0250(10) Uani 1 1 d U
O52 O 0.6121(7) 0.5730(3) 0.2066(6) 0.0257(13) Uani 1 1 d U
O53 O 0.7570(7) 0.7172(4) 0.1696(7) 0.0281(19) Uani 1 1 d U
O54 O 0.4130(7) 0.5971(4) 0.4259(7) 0.027(2) Uani 1 1 d U
C1 C 0.8651(14) 0.4094(6) 0.2617(11) 0.042(6) Uani 1 1 d U
H1 H 0.8793 0.4124 0.3109 0.051 Uiso 1 1 calc R
O55 O 1.0085(7) 0.6049(4) 0.3715(7) 0.027(2) Uani 1 1 d U
O56 O 0.6483(7) 0.7127(3) 0.6051(6) 0.0258(11) Uani 1 1 d U
O57 O 0.8372(7) 0.7342(4) 0.8326(7) 0.0287(19) Uani 1 1 d U
N2 N 0.5810(14) 0.2591(8) 1.0130(11) 0.067(6) Uani 1 1 d U
O58 O 0.9295(7) 0.6543(4) 0.8412(7) 0.028(2) Uani 1 1 d U
O59 O 0.5478(7) 0.5521(3) 0.4376(6) 0.0256(11) Uani 1 1 d U
O60 O 0.7408(7) 0.7505(4) 0.7091(7) 0.0268(11) Uani 1 1 d U
O61 O 0.7752(7) 0.7929(4) 0.3842(7) 0.031(2) Uani 1 1 d U
O62 O 0.6053(7) 0.6696(3) 0.3112(6) 0.0252(10) Uani 1 1 d U
O63 O 0.7394(7) 0.5599(3) 0.6140(6) 0.0260(10) Uani 1 1 d U
O64 O 0.5804(8) 0.4791(4) 0.6657(7) 0.031(2) Uani 1 1 d U
O65 O 0.5576(7) 0.4711(4) 0.4255(7) 0.030(2) Uani 1 1 d U
C2 C 0.3659(11) 0.3564(5) 0.9772(10) 0.023(4) Uani 1 1 d U
H2 H 0.4141 0.3690 0.9708 0.028 Uiso 1 1 calc R
O66 O 0.5084(7) 0.7225(4) 0.3448(7) 0.0285(19) Uani 1 1 d U
O67 O 0.5737(7) 0.5578(4) 0.6376(7) 0.0280(10) Uani 1 1 d U
O68 O 0.7183(7) 0.5543(3) 0.4299(6) 0.0249(10) Uani 1 1 d U
O69 O 0.8363(7) 0.6825(3) 0.7138(6) 0.0256(11) Uani 1 1 d U
O70 O 0.9294(7) 0.7353(3) 0.6688(7) 0.0260(19) Uani 1 1 d U
N6 N -0.0372(10) 0.5684(5) -0.0642(9) 0.040(5) Uani 1 1 d .
N7 N 0.0655(10) 0.5400(5) -0.0105(9) 0.037(4) Uani 1 1 d .
N13 N -0.0048(11) 0.5284(6) -0.1971(10) 0.050(5) Uani 1 1 d .
N8 N 0.7333(11) 0.4177(5) 0.0127(9) 0.042(5) Uani 1 1 d .
C3 C 0.0622(12) 0.5774(7) 0.1052(11) 0.040(6) Uani 1 1 d .
N5 N -0.0278(9) 0.5868(5) 0.0010(9) 0.038(5) Uani 1 1 d .
N14 N 0.0781(11) 0.4871(6) -0.1386(10) 0.045(5) Uani 1 1 d .
C4 C 0.3606(12) 0.3192(6) 0.9830(11) 0.035(5) Uani 1 1 d U
C5 C 0.0198(12) 0.5409(6) -0.0692(11) 0.033(5) Uani 1 1 d .
C6 C 0.2956(14) 0.3756(7) 0.9810(11) 0.041(6) Uani 1 1 d .
C7 C 0.5772(14) 0.2962(9) 1.0070(13) 0.060(8) Uani 1 1 d .
H7 H 0.6236 0.3106 1.0123 0.072 Uiso 1 1 calc R
N3 N 0.2993(14) 0.4974(6) 0.9811(10) 0.056(6) Uani 1 1 d .
N10 N 0.7710(15) 0.3698(6) -0.0581(11) 0.071(7) Uani 1 1 d .
C8 C 0.2296(13) 0.4380(7) 0.9714(11) 0.041(6) Uani 1 1 d .
H8 H 0.1809 0.4254 0.9671 0.049 Uiso 1 1 calc R
C9 C 0.0302(12) 0.5684(6) 0.0327(11) 0.032(5) Uani 1 1 d .
C10 C 0.5016(15) 0.3165(7) 0.9920(12) 0.055(7) Uani 1 1 d .
H10 H 0.5002 0.3433 0.9866 0.066 Uiso 1 1 calc R
C11 C 0.1495(14) 0.2997(7) 0.9874(11) 0.044(6) Uani 1 1 d .
N11 N 0.0359(15) 0.6113(7) 0.1469(12) 0.079(7) Uani 1 1 d .
H11 H 0.0013 0.6269 0.1283 0.095 Uiso 1 1 calc R
C12 C 0.3663(17) 0.4363(8) 0.9861(14) 0.064(7) Uani 1 1 d U
H12 H 0.4130 0.4221 0.9917 0.076 Uiso 1 1 calc R
O71 O 0.4760(8) 0.7088(4) 0.8231(7) 0.0426(18) Uani 1 1 d U
H71A H 0.5052 0.7105 0.8613 0.051 Uiso 1 1 d R
H71B H 0.4502 0.6880 0.8144 0.051 Uiso 1 1 d R
C13 C 0.8168(13) 0.3993(6) 0.1206(10) 0.036(5) Uani 1 1 d U
N9 N 0.8101(14) 0.3635(6) 0.0049(11) 0.062(6) Uani 1 1 d .
C14 C 0.1170(13) 0.5531(6) 0.1384(12) 0.043(6) Uani 1 1 d .
H14 H 0.1325 0.5300 0.1167 0.051 Uiso 1 1 calc R
C15 C 0.7861(12) 0.3938(6) 0.0468(11) 0.031(5) Uani 1 1 d U
C16 C 0.1216(13) 0.5957(6) 0.2410(12) 0.034(5) Uani 1 1 d U
H16 H 0.1433 0.6020 0.2866 0.041 Uiso 1 1 calc R
C17 C 0.0194(13) 0.5029(7) -0.2443(13) 0.052(6) Uani 1 1 d U
H17 H 0.0054 0.5022 -0.2937 0.062 Uiso 1 1 calc R
C18 C 0.0780(12) 0.3201(7) 0.9900(11) 0.042(6) Uani 1 1 d .
H18 H 0.0806 0.3470 0.9914 0.050 Uiso 1 1 calc R
C19 C 0.0070(15) 0.3040(8) 0.9906(12) 0.052(6) Uani 1 1 d U
H19 H -0.0388 0.3191 0.9901 0.063 Uiso 1 1 calc R
N17 N 0.6729(12) 0.3976(6) -0.1795(10) 0.071(5) Uani 1 1 d DU
N16 N 0.7823(14) 0.4271(7) 0.1664(13) 0.080(7) Uani 1 1 d U
H16A H 0.7440 0.4418 0.1517 0.096 Uiso 1 1 calc R
O72 O 0.3975(8) 0.7277(4) 0.6902(8) 0.045(2) Uani 1 1 d U
H72A H 0.3870 0.7051 0.7054 0.054 Uiso 1 1 d R
H72B H 0.3765 0.7360 0.6506 0.054 Uiso 1 1 d R
C20 C 0.6723(13) 0.4143(6) -0.1145(13) 0.059(7) Uani 1 1 d D
C21 C 0.4389(14) 0.2966(7) 0.9867(13) 0.045(5) Uani 1 1 d U
N4 N 0.0023(14) 0.2647(7) 0.9920(12) 0.072(6) Uani 1 1 d U
C22 C 0.2273(13) 0.3212(7) 0.9878(12) 0.043(6) Uani 1 1 d U
C23 C 0.7207(15) 0.4009(6) -0.0505(12) 0.046(6) Uani 1 1 d .
C24 C 0.2318(15) 0.4780(9) 0.9708(11) 0.052(7) Uani 1 1 d .
H24 H 0.1849 0.4917 0.9629 0.063 Uiso 1 1 calc R
N15 N 0.0702(12) 0.4765(7) -0.2082(13) 0.072(6) Uani 1 1 d U
H15 H 0.0925 0.4568 -0.2281 0.087 Uiso 1 1 calc R
C25 C 0.5105(17) 0.2380(9) 1.0056(14) 0.067(7) Uani 1 1 d U
H25 H 0.5131 0.2111 1.0058 0.080 Uiso 1 1 calc R
C26 C 0.0306(14) 0.5173(7) -0.1363(12) 0.042(6) Uani 1 1 d .
C27 C 0.4337(16) 0.2565(7) 0.9975(12) 0.053(6) Uani 1 1 d U
H27 H 0.3858 0.2431 0.9993 0.064 Uiso 1 1 calc R
C28 C 0.8755(13) 0.3756(7) 0.1509(12) 0.047(6) Uani 1 1 d .
H28 H 0.8963 0.3550 0.1245 0.056 Uiso 1 1 calc R
N12 N 0.1485(13) 0.5652(8) 0.2072(13) 0.085(8) Uani 1 1 d .
H12A H 0.1863 0.5520 0.2272 0.102 Uiso 1 1 calc R
N19 N 0.6227(11) 0.4209(6) -0.2148(11) 0.077(5) Uani 1 1 d DU
H19A H 0.6097 0.4183 -0.2603 0.092 Uiso 1 1 calc R
C29 C 0.0661(16) 0.6177(7) 0.2138(12) 0.057(7) Uani 1 1 d .
H29 H 0.0470 0.6382 0.2415 0.068 Uiso 1 1 calc R
C30 C 0.3694(17) 0.4765(9) 0.9860(16) 0.073(9) Uani 1 1 d .
H30 H 0.4180 0.4892 0.9892 0.087 Uiso 1 1 calc R
C31 C 0.1467(16) 0.2600(8) 0.9888(14) 0.065(8) Uani 1 1 d .
H31 H 0.1934 0.2456 0.9868 0.078 Uiso 1 1 calc R
C32 C 0.073(2) 0.2411(9) 0.9931(17) 0.095(12) Uani 1 1 d .
H32 H 0.0694 0.2143 0.9965 0.114 Uiso 1 1 calc R
C33 C 0.5955(14) 0.4483(7) -0.1731(11) 0.069(5) Uani 1 1 d DU
H33 H 0.5600 0.4674 -0.1880 0.083 Uiso 1 1 calc R
C34 C 0.2950(12) 0.4173(7) 0.9781(10) 0.038(5) Uani 1 1 d U
N18 N 0.6263(13) 0.4447(6) -0.1056(10) 0.067(6) Uani 1 1 d D
O73 O 0.4669(8) 0.7971(4) 0.6930(8) 0.044(2) Uani 1 1 d U
H73A H 0.4946 0.8168 0.7045 0.053 Uiso 1 1 d R
H73B H 0.4383 0.7973 0.6543 0.053 Uiso 1 1 d R
O74 O 0.5418(8) 0.7824(4) 0.8168(8) 0.049(2) Uani 1 1 d U
H74A H 0.5563 0.7693 0.8541 0.058 Uiso 1 1 d R
H74B H 0.5592 0.8053 0.8110 0.058 Uiso 1 1 d R
N20 N 0.2933(8) 0.2988(4) 0.9858(8) 0.028(4) Uani 1 1 d .
C36 C 0.2274(11) 0.3583(5) 0.9865(9) 0.021(4) Uani 1 1 d U
H36 H 0.1803 0.3723 0.9893 0.025 Uiso 1 1 calc R
N1 N 0.9021(14) 0.3836(7) 0.2218(13) 0.074(7) Uani 1 1 d U
H1A H 0.9428 0.3716 0.2395 0.088 Uiso 1 1 calc R
C37 C 0.8134(17) 0.4293(8) 0.2360(14) 0.072(9) Uani 1 1 d .
H37 H 0.7922 0.4482 0.2664 0.086 Uiso 1 1 calc R
O75 O 0.8388(7) 0.5899(4) 0.8335(6) 0.0266(12) Uani 1 1 d U
O76 O 0.6802(8) 0.7321(4) 0.8485(7) 0.0330(18) Uani 1 1 d U
O1W O 0.4075(7) 0.6930(4) 0.2454(7) 0.0311(16) Uani 1 1 d U
H1WA H 0.3618 0.6951 0.2642 0.037 Uiso 1 1 d R
H1WB H 0.4135 0.6971 0.1998 0.037 Uiso 1 1 d R
O2W O 0.7747(8) 0.4090(4) 0.6376(7) 0.041(2) Uani 1 1 d U
H2WA H 0.7311 0.4029 0.6165 0.049 Uiso 1 1 d R
H2WB H 0.8000 0.3923 0.6628 0.049 Uiso 1 1 d R
O3W O 0.0469(9) 0.7074(4) 0.7477(9) 0.062(5) Uani 1 1 d .
H3WA H 0.0158 0.7130 0.7122 0.074 Uiso 1 1 d R
H3WB H 0.0296 0.7071 0.7913 0.074 Uiso 1 1 d R
O4W O 0.4988(8) 0.5231(4) 0.7940(7) 0.0369(15) Uani 1 1 d U
H4WA H 0.4567 0.5367 0.7930 0.044 Uiso 1 1 d R
H4WB H 0.4984 0.5008 0.8139 0.044 Uiso 1 1 d R
O77 O 0.8807(7) 0.7264(4) 0.3107(6) 0.0265(14) Uani 1 1 d U
O5W O 0.3947(9) 0.6419(4) 0.8182(8) 0.051(2) Uani 1 1 d U
H5WA H 0.3577 0.6526 0.7935 0.061 Uiso 1 1 d R
H5WB H 0.3860 0.6338 0.8613 0.061 Uiso 1 1 d R
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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'
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
O73 Fe1 O72 100.2(7) . .
O73 Fe1 O21 99.4(6) . .
O72 Fe1 O21 90.5(6) . .
O73 Fe1 O77 99.4(6) . 4_576
O72 Fe1 O77 90.4(6) . 4_576
O21 Fe1 O77 160.7(5) . 4_576
O73 Fe1 O77 99.4(6) . 4_576
O72 Fe1 O77 90.4(6) . 4_576
O21 Fe1 O77 160.7(5) . 4_576
O77 Fe1 O77 0.0(5) 4_576 4_576
O73 Fe1 O77 99.4(6) . 4_576
O72 Fe1 O77 90.4(6) . 4_576
O21 Fe1 O77 160.7(5) . 4_576
O77 Fe1 O77 0.0(5) 4_576 4_576
O77 Fe1 O77 0.0(5) 4_576 4_576
O73 Fe1 O74 93.4(7) . .
O72 Fe1 O74 166.4(6) . .
O21 Fe1 O74 87.3(6) . .
O77 Fe1 O74 87.3(5) 4_576 .
O77 Fe1 O74 87.3(5) 4_576 .
O77 Fe1 O74 87.3(5) 4_576 .
O73 Fe1 O71 174.4(7) . .
O72 Fe1 O71 85.4(6) . .
O21 Fe1 O71 80.0(5) . .
O77 Fe1 O71 80.8(5) 4_576 .
O77 Fe1 O71 80.8(5) 4_576 .
O77 Fe1 O71 80.8(5) 4_576 .
O74 Fe1 O71 81.0(6) . .
O11 Mo1 O40 99.5(5) . .
O11 Mo1 O36 101.8(6) . .
O40 Mo1 O36 94.1(5) . .
O11 Mo1 O4 94.7(5) . .
O40 Mo1 O4 92.0(5) . .
O36 Mo1 O4 161.3(5) . .
O11 Mo1 O10 91.8(5) . .
O40 Mo1 O10 167.8(5) . .
O36 Mo1 O10 88.2(5) . .
O4 Mo1 O10 82.4(5) . .
O11 Mo1 O13 171.2(5) . .
O40 Mo1 O13 86.0(5) . .
O36 Mo1 O13 84.6(5) . .
O4 Mo1 O13 78.2(5) . .
O10 Mo1 O13 82.2(5) . .
O58 Mo2 O10 103.1(6) . .
O58 Mo2 O75 101.1(6) . .
O10 Mo2 O75 100.7(6) . .
O58 Mo2 O43 100.0(5) . .
O10 Mo2 O43 150.7(5) . .
O75 Mo2 O43 92.3(5) . .
O58 Mo2 O69 99.6(5) . .
O10 Mo2 O69 85.5(5) . .
O75 Mo2 O69 156.4(5) . .
O43 Mo2 O69 72.9(5) . .
O58 Mo2 O32 172.1(5) . .
O10 Mo2 O32 84.6(5) . .
O75 Mo2 O32 75.3(5) . .
O43 Mo2 O32 73.3(4) . .
O69 Mo2 O32 82.8(4) . .
O45 Mo3 O3 103.0(6) . .
O45 Mo3 O28 102.4(6) . .
O3 Mo3 O28 101.0(6) . .
O45 Mo3 O43 98.3(6) . .
O3 Mo3 O43 151.5(5) . .
O28 Mo3 O43 92.6(5) . .
O45 Mo3 O37 97.0(6) . .
O3 Mo3 O37 85.6(5) . .
O28 Mo3 O37 157.4(5) . .
O43 Mo3 O37 73.1(5) . .
O45 Mo3 O32 170.8(5) . .
O3 Mo3 O32 86.1(5) . .
O28 Mo3 O32 76.3(5) . .
O43 Mo3 O32 72.8(4) . .
O37 Mo3 O32 82.7(4) . .
O20 Mo4 O67 102.8(6) . .
O20 Mo4 O27 100.1(6) . .
O67 Mo4 O27 94.1(5) . .
O20 Mo4 O3 92.6(6) . .
O67 Mo4 O3 86.7(5) . .
O27 Mo4 O3 166.7(5) . .
O20 Mo4 O8 95.0(6) . .
O67 Mo4 O8 159.7(5) . .
O27 Mo4 O8 92.5(5) . .
O3 Mo4 O8 82.5(5) . .
O20 Mo4 O14 171.2(5) . .
O67 Mo4 O14 84.0(5) . .
O27 Mo4 O14 84.8(5) . .
O3 Mo4 O14 82.1(5) . .
O8 Mo4 O14 77.4(5) . .
O64 Mo5 O22 101.5(6) . .
O64 Mo5 O67 101.7(6) . .
O22 Mo5 O67 92.5(5) . .
O64 Mo5 O49 101.0(6) . .
O22 Mo5 O49 91.7(5) . .
O67 Mo5 O49 155.6(5) . .
O64 Mo5 O7 93.0(5) . .
O22 Mo5 O7 165.4(5) . .
O67 Mo5 O7 85.7(5) . .
O49 Mo5 O7 84.2(5) . .
O64 Mo5 O63 169.9(5) . .
O22 Mo5 O63 86.4(5) . .
O67 Mo5 O63 84.1(5) . .
O49 Mo5 O63 72.2(5) . .
O7 Mo5 O63 79.0(4) . .
O55 Mo6 O51 102.5(6) . .
O55 Mo6 O40 98.3(6) . .
O51 Mo6 O40 92.7(5) . .
O55 Mo6 O44 94.9(5) . .
O51 Mo6 O44 87.6(5) . .
O40 Mo6 O44 166.5(5) . .
O55 Mo6 O18 94.2(5) . .
O51 Mo6 O18 161.2(5) . .
O40 Mo6 O18 93.3(5) . .
O44 Mo6 O18 82.4(5) . .
O55 Mo6 O6 172.2(5) . .
O51 Mo6 O6 84.6(5) . .
O40 Mo6 O6 84.5(5) . .
O44 Mo6 O6 82.0(5) . .
O18 Mo6 O6 78.3(4) . .
O2 Mo7 O5 101.0(6) . .
O2 Mo7 O36 102.2(6) . .
O5 Mo7 O36 91.1(5) . .
O2 Mo7 O49 99.2(6) . .
O5 Mo7 O49 94.0(5) . .
O36 Mo7 O49 156.6(5) . .
O2 Mo7 O50 93.3(5) . .
O5 Mo7 O50 165.7(5) . .
O36 Mo7 O50 86.9(5) . .
O49 Mo7 O50 82.6(5) . .
O2 Mo7 O63 168.6(5) . .
O5 Mo7 O63 88.5(5) . .
O36 Mo7 O63 83.7(5) . .
O49 Mo7 O63 73.7(5) . .
O50 Mo7 O63 77.2(4) . .
O61 Mo8 O35 102.7(6) . .
O61 Mo8 O23 99.8(6) . .
O35 Mo8 O23 100.2(5) . .
O61 Mo8 O17 97.1(5) . .
O35 Mo8 O17 97.4(5) . .
O23 Mo8 O17 152.2(5) . .
O61 Mo8 O29 91.9(5) . .
O35 Mo8 O29 165.4(5) . .
O23 Mo8 O29 76.1(5) . .
O17 Mo8 O29 81.4(5) . .
O61 Mo8 O16 168.8(5) . .
O35 Mo8 O16 88.5(5) . .
O23 Mo8 O16 78.0(5) . .
O17 Mo8 O16 81.1(5) . .
O29 Mo8 O16 76.9(4) . .
O61 Mo8 Sr1 126.5(4) . .
O35 Mo8 Sr1 123.6(4) . .
O23 Mo8 Sr1 50.8(4) . .
O17 Mo8 Sr1 101.4(4) . .
O29 Mo8 Sr1 43.4(3) . .
O16 Mo8 Sr1 44.0(3) . .
O19 Mo9 O7 103.7(6) . .
O19 Mo9 O50 105.0(6) . .
O7 Mo9 O50 96.8(6) . .
O19 Mo9 O75 96.4(5) . .
O7 Mo9 O75 155.5(5) . .
O50 Mo9 O75 91.3(5) . .
O19 Mo9 O28 96.5(5) . .
O7 Mo9 O28 89.0(5) . .
O50 Mo9 O28 155.6(5) . .
O75 Mo9 O28 74.8(5) . .
O19 Mo9 O32 163.1(5) . .
O7 Mo9 O32 87.5(5) . .
O50 Mo9 O32 85.8(5) . .
O75 Mo9 O32 70.1(4) . .
O28 Mo9 O32 70.7(4) . .
O65 Mo10 O59 105.1(6) . .
O65 Mo10 O22 99.1(6) . .
O59 Mo10 O22 92.2(5) . .
O65 Mo10 O30 97.0(6) . .
O59 Mo10 O30 156.6(5) . .
O22 Mo10 O30 91.6(5) . .
O65 Mo10 O1 96.3(5) . .
O59 Mo10 O1 87.1(5) . .
O22 Mo10 O1 164.3(5) . .
O30 Mo10 O1 83.0(5) . .
O65 Mo10 O68 167.1(5) . .
O59 Mo10 O68 86.3(5) . .
O22 Mo10 O68 86.2(5) . .
O30 Mo10 O68 70.9(5) . .
O1 Mo10 O68 78.1(4) . .
O54 Mo11 O59 103.1(6) . .
O54 Mo11 O27 99.8(6) . .
O59 Mo11 O27 94.2(5) . .
O54 Mo11 O26 94.7(5) . .
O59 Mo11 O26 87.3(5) . .
O27 Mo11 O26 164.6(5) . .
O54 Mo11 O33 94.9(5) . .
O59 Mo11 O33 159.9(5) . .
O27 Mo11 O33 91.5(5) . .
O26 Mo11 O33 82.2(5) . .
O54 Mo11 O12 172.8(5) . .
O59 Mo11 O12 83.2(5) . .
O27 Mo11 O12 83.1(5) . .
O26 Mo11 O12 81.9(5) . .
O33 Mo11 O12 78.4(5) . .
O47 Mo12 O51 102.0(6) . .
O47 Mo12 O5 101.3(6) . .
O51 Mo12 O5 92.3(5) . .
O47 Mo12 O30 99.4(6) . .
O51 Mo12 O30 157.3(5) . .
O5 Mo12 O30 90.7(5) . .
O47 Mo12 O39 93.9(5) . .
O51 Mo12 O39 88.2(5) . .
O5 Mo12 O39 164.3(5) . .
O30 Mo12 O39 83.1(5) . .
O47 Mo12 O68 168.8(5) . .
O51 Mo12 O68 85.8(5) . .
O5 Mo12 O68 86.3(5) . .
O30 Mo12 O68 72.0(5) . .
O39 Mo12 O68 78.1(4) . .
O24 Mo13 O26 104.1(6) . .
O24 Mo13 O52 101.5(6) . .
O26 Mo13 O52 100.5(5) . .
O24 Mo13 O38 98.8(5) . .
O26 Mo13 O38 150.7(5) . .
O52 Mo13 O38 92.4(5) . .
O24 Mo13 O62 98.3(5) . .
O26 Mo13 O62 85.6(5) . .
O52 Mo13 O62 157.1(5) . .
O38 Mo13 O62 73.2(5) . .
O24 Mo13 O34 170.7(5) . .
O26 Mo13 O34 85.2(5) . .
O52 Mo13 O34 76.3(5) . .
O38 Mo13 O34 72.3(4) . .
O62 Mo13 O34 82.3(4) . .
O56 Sr1 O29 114.3(4) . .
O56 Sr1 O16 79.4(4) . .
O29 Sr1 O16 67.8(4) . .
O56 Sr1 O25 65.9(4) . .
O29 Sr1 O25 79.5(4) . .
O16 Sr1 O25 115.8(4) . .
O56 Sr1 O14 73.6(4) . .
O29 Sr1 O14 171.6(4) . .
O16 Sr1 O14 118.0(4) . .
O25 Sr1 O14 102.0(4) . .
O56 Sr1 O12 119.6(4) . .
O29 Sr1 O12 104.4(4) . .
O16 Sr1 O12 74.5(4) . .
O25 Sr1 O12 169.7(4) . .
O14 Sr1 O12 72.8(4) . .
O56 Sr1 O6 171.3(4) . .
O29 Sr1 O6 74.4(4) . .
O16 Sr1 O6 104.3(4) . .
O25 Sr1 O6 118.2(4) . .
O14 Sr1 O6 97.8(4) . .
O12 Sr1 O6 55.1(4) . .
O56 Sr1 O13 103.1(4) . .
O29 Sr1 O13 118.4(4) . .
O16 Sr1 O13 170.5(4) . .
O25 Sr1 O13 73.3(4) . .
O14 Sr1 O13 55.0(4) . .
O12 Sr1 O13 96.5(4) . .
O6 Sr1 O13 72.1(4) . .
O56 Sr1 O23 57.3(4) . .
O29 Sr1 O23 57.0(4) . .
O16 Sr1 O23 58.1(4) . .
O25 Sr1 O23 57.7(4) . .
O14 Sr1 O23 130.8(3) . .
O12 Sr1 O23 132.5(4) . .
O6 Sr1 O23 131.4(3) . .
O13 Sr1 O23 131.0(4) . .
O56 Sr1 P2 146.2(3) . .
O29 Sr1 P2 90.5(3) . .
O16 Sr1 P2 90.3(3) . .
O25 Sr1 P2 145.0(3) . .
O14 Sr1 P2 83.6(3) . .
O12 Sr1 P2 27.4(3) . .
O6 Sr1 P2 27.7(3) . .
O13 Sr1 P2 82.7(3) . .
O23 Sr1 P2 140.2(3) . .
O56 Sr1 P1 89.6(3) . .
O29 Sr1 P1 145.0(3) . .
O16 Sr1 P1 145.1(3) . .
O25 Sr1 P1 88.6(3) . .
O14 Sr1 P1 27.9(3) . .
O12 Sr1 P1 82.8(3) . .
O6 Sr1 P1 82.9(3) . .
O13 Sr1 P1 27.2(3) . .
O23 Sr1 P1 139.1(3) . .
P2 Sr1 P1 80.66(11) . .
O56 Sr1 P6 19.7(3) . .
O29 Sr1 P6 134.0(3) . .
O16 Sr1 P6 89.5(3) . .
O25 Sr1 P6 75.5(3) . .
O14 Sr1 P6 53.9(3) . .
O12 Sr1 P6 107.1(3) . .
O6 Sr1 P6 151.5(3) . .
O13 Sr1 P6 90.3(3) . .
O23 Sr1 P6 77.0(2) . .
P2 Sr1 P6 130.60(12) . .
P1 Sr1 P6 72.16(11) . .
O46 Mo14 O48 101.8(6) . .
O46 Mo14 O23 99.4(6) . .
O48 Mo14 O23 99.4(6) . .
O46 Mo14 O60 99.1(6) . .
O48 Mo14 O60 95.7(6) . .
O23 Mo14 O60 153.2(5) . .
O46 Mo14 O56 92.8(5) . .
O48 Mo14 O56 165.4(5) . .
O23 Mo14 O56 77.5(5) . .
O60 Mo14 O56 82.3(5) . .
O46 Mo14 O25 168.1(5) . .
O48 Mo14 O25 90.1(5) . .
O23 Mo14 O25 77.5(5) . .
O60 Mo14 O25 80.4(5) . .
O56 Mo14 O25 75.3(4) . .
O46 Mo14 Sr1 125.2(4) . .
O48 Mo14 Sr1 125.1(4) . .
O23 Mo14 Sr1 50.8(4) . .
O60 Mo14 Sr1 102.4(4) . .
O56 Mo14 Sr1 42.4(3) . .
O25 Mo14 Sr1 44.3(3) . .
O57 Mo15 O76 103.4(6) . .
O57 Mo15 O60 103.8(6) . .
O76 Mo15 O60 103.6(6) . .
O57 Mo15 O43 99.0(5) . .
O76 Mo15 O43 98.2(6) . .
O60 Mo15 O43 143.5(5) . .
O57 Mo15 O69 86.9(5) . .
O76 Mo15 O69 164.9(5) . .
O60 Mo15 O69 84.1(5) . .
O43 Mo15 O69 69.1(4) . .
O57 Mo15 O37 165.2(5) . .
O76 Mo15 O37 87.5(5) . .
O60 Mo15 O37 82.9(5) . .
O43 Mo15 O37 69.2(5) . .
O69 Mo15 O37 80.6(4) . .
O53 Mo16 O41 103.7(6) . .
O53 Mo16 O17 103.4(6) . .
O41 Mo16 O17 103.7(6) . .
O53 Mo16 O38 98.8(5) . .
O41 Mo16 O38 98.2(6) . .
O17 Mo16 O38 143.9(5) . .
O53 Mo16 O15 86.9(5) . .
O41 Mo16 O15 164.8(5) . .
O17 Mo16 O15 84.0(5) . .
O38 Mo16 O15 69.0(4) . .
O53 Mo16 O62 165.2(5) . .
O41 Mo16 O62 86.8(5) . .
O17 Mo16 O62 83.7(5) . .
O38 Mo16 O62 69.0(4) . .
O15 Mo16 O62 81.0(4) . .
O31 Mo17 O1 104.3(6) . .
O31 Mo17 O39 105.1(6) . .
O1 Mo17 O39 95.7(5) . .
O31 Mo17 O42 97.5(5) . .
O1 Mo17 O42 155.8(5) . .
O39 Mo17 O42 88.5(5) . .
O31 Mo17 O52 95.7(5) . .
O1 Mo17 O52 91.3(5) . .
O39 Mo17 O52 155.7(5) . .
O42 Mo17 O52 76.1(5) . .
O31 Mo17 O34 163.2(5) . .
O1 Mo17 O34 86.8(5) . .
O39 Mo17 O34 85.8(5) . .
O42 Mo17 O34 69.7(4) . .
O52 Mo17 O34 71.3(4) . .
O9 Mo18 O44 103.3(6) . .
O9 Mo18 O42 103.1(6) . .
O44 Mo18 O42 99.8(5) . .
O9 Mo18 O38 99.0(5) . .
O44 Mo18 O38 150.7(5) . .
O42 Mo18 O38 93.2(5) . .
O9 Mo18 O15 98.4(5) . .
O44 Mo18 O15 85.2(5) . .
O42 Mo18 O15 156.0(5) . .
O38 Mo18 O15 73.0(5) . .
O9 Mo18 O34 171.3(5) . .
O44 Mo18 O34 85.3(5) . .
O42 Mo18 O34 75.0(5) . .
O38 Mo18 O34 72.8(4) . .
O15 Mo18 O34 82.1(4) . .
O13 P1 O63 110.1(7) . .
O13 P1 O14 106.9(7) . .
O63 P1 O14 112.0(7) . .
O13 P1 O32 109.9(7) . .
O63 P1 O32 107.7(7) . .
O14 P1 O32 110.2(7) . .
O13 P1 Sr1 54.2(5) . .
O63 P1 Sr1 123.0(5) . .
O14 P1 Sr1 52.9(5) . .
O32 P1 Sr1 129.3(5) . .
O12 P2 O6 108.3(7) . .
O12 P2 O68 111.8(7) . .
O6 P2 O68 110.5(7) . .
O12 P2 O34 109.5(7) . .
O6 P2 O34 108.9(7) . .
O68 P2 O34 107.8(7) . .
O12 P2 Sr1 54.1(5) . .
O6 P2 Sr1 54.3(5) . .
O68 P2 Sr1 124.6(5) . .
O34 P2 Sr1 127.6(5) . .
O16 P4 O33 111.2(7) . .
O16 P4 O66 107.5(7) . .
O33 P4 O66 107.8(7) . .
O16 P4 O62 110.0(7) . .
O33 P4 O62 111.2(7) . .
O66 P4 O62 109.1(7) . .
O16 P4 Sr1 34.9(5) . .
O33 P4 Sr1 89.1(5) . .
O66 P4 Sr1 142.0(5) . .
O62 P4 Sr1 95.2(5) . .
O77 P3 O18 108.7(7) . .
O77 P3 O29 107.8(7) . .
O18 P3 O29 110.7(7) . .
O77 P3 O15 108.5(7) . .
O18 P3 O15 111.9(7) . .
O29 P3 O15 109.0(7) . .
O77 P3 Sr1 141.9(5) . .
O18 P3 Sr1 89.1(5) . .
O29 P3 Sr1 34.4(5) . .
O15 P3 Sr1 94.5(5) . .
O25 P5 O4 111.8(7) . .
O25 P5 O70 108.3(7) . .
O4 P5 O70 106.8(7) . .
O25 P5 O69 108.7(7) . .
O4 P5 O69 112.1(7) . .
O70 P5 O69 109.1(7) . .
O25 P5 Sr1 34.8(5) . .
O4 P5 Sr1 88.3(5) . .
O70 P5 Sr1 142.0(5) . .
O69 P5 Sr1 96.2(5) . .
O21 P6 O8 109.5(7) . .
O21 P6 O56 107.6(7) . .
O8 P6 O56 109.6(7) . .
O21 P6 O37 109.0(7) . .
O8 P6 O37 112.5(7) . .
O56 P6 O37 108.5(7) . .
O21 P6 Sr1 140.6(5) . .
O8 P6 Sr1 87.7(5) . .
O56 P6 Sr1 33.6(5) . .
O37 P6 Sr1 95.3(5) . .
Mo17 O1 Mo10 141.3(7) . .
Mo3 O3 Mo4 148.4(7) . .
P5 O4 Mo1 134.0(7) . .
Mo7 O5 Mo12 173.2(7) . .
P2 O6 Mo6 130.4(7) . .
P2 O6 Sr1 97.9(6) . .
Mo6 O6 Sr1 131.5(5) . .
Mo9 O7 Mo5 137.9(7) . .
P6 O8 Mo4 133.8(8) . .
Mo2 O10 Mo1 148.8(7) . .
P2 O12 Mo11 130.6(7) . .
P2 O12 Sr1 98.5(6) . .
Mo11 O12 Sr1 130.7(5) . .
P1 O13 Mo1 129.8(7) . .
P1 O13 Sr1 98.6(6) . .
Mo1 O13 Sr1 131.3(5) . .
P1 O14 Mo4 129.2(7) . .
P1 O14 Sr1 99.2(6) . .
Mo4 O14 Sr1 131.1(5) . .
P3 O15 Mo18 135.1(7) . .
P3 O15 Mo16 122.8(7) . .
Mo18 O15 Mo16 98.4(5) . .
P4 O16 Mo8 126.7(7) . .
P4 O16 Sr1 125.5(7) . .
Mo8 O16 Sr1 97.7(4) . .
Mo16 O17 Mo8 159.0(7) . .
P3 O18 Mo6 133.8(7) . .
P6 O21 Fe1 154.5(8) . .
Mo5 O22 Mo10 173.5(8) . .
Mo14 O23 Mo8 163.0(7) . .
Mo14 O23 Sr1 98.4(5) . .
Mo8 O23 Sr1 98.4(5) . .
P5 O25 Mo14 128.6(7) . .
P5 O25 Sr1 125.9(7) . .
Mo14 O25 Sr1 97.2(4) . .
Mo13 O26 Mo11 149.0(7) . .
Mo11 O27 Mo4 170.2(7) . .
Mo3 O28 Mo9 121.8(6) . .
P3 O29 Mo8 125.9(7) . .
P3 O29 Sr1 125.7(7) . .
Mo8 O29 Sr1 98.4(4) . .
Mo12 O30 Mo10 119.8(6) . .
P1 O32 Mo2 127.3(7) . .
P1 O32 Mo3 125.4(7) . .
Mo2 O32 Mo3 93.3(4) . .
P1 O32 Mo9 119.9(7) . .
Mo2 O32 Mo9 90.7(4) . .
Mo3 O32 Mo9 89.9(4) . .
P4 O33 Mo11 134.9(7) . .
P2 O34 Mo18 127.2(7) . .
P2 O34 Mo13 126.7(6) . .
Mo18 O34 Mo13 93.5(4) . .
P2 O34 Mo17 119.2(6) . .
Mo18 O34 Mo17 90.4(4) . .
Mo13 O34 Mo17 88.9(4) . .
Mo1 O36 Mo7 160.1(7) . .
P6 O37 Mo3 134.7(7) . .
P6 O37 Mo15 123.0(7) . .
Mo3 O37 Mo15 98.6(5) . .
Mo16 O38 Mo18 111.8(6) . .
Mo16 O38 Mo13 111.8(5) . .
Mo18 O38 Mo13 116.5(6) . .
Mo17 O39 Mo12 141.5(7) . .
Mo1 O40 Mo6 170.2(7) . .
Mo18 O42 Mo17 124.2(6) . .
Mo2 O43 Mo15 111.9(6) . .
Mo2 O43 Mo3 116.1(6) . .
Mo15 O43 Mo3 111.3(6) . .
Mo18 O44 Mo6 149.4(7) . .
Mo7 O49 Mo5 119.8(6) . .
Mo9 O50 Mo7 141.8(7) . .
Mo6 O51 Mo12 159.0(7) . .
Mo13 O52 Mo17 122.1(6) . .
C37 C1 N1 121(2) . .
C37 C1 H1 119.4 . .
N1 C1 H1 119.5 . .
P6 O56 Mo14 124.5(7) . .
P6 O56 Sr1 126.7(7) . .
Mo14 O56 Sr1 100.6(4) . .
C7 N2 C25 118(2) . .
Mo11 O59 Mo10 160.8(7) . .
Mo15 O60 Mo14 158.9(7) . .
P4 O62 Mo13 135.5(7) . .
P4 O62 Mo16 122.9(7) . .
Mo13 O62 Mo16 98.3(5) . .
P1 O63 Mo7 130.1(7) . .
P1 O63 Mo5 127.8(7) . .
Mo7 O63 Mo5 94.3(4) . .
C4 C2 C6 115(2) . .
C4 C2 H2 122.4 . .
C6 C2 H2 122.7 . .
Mo4 O67 Mo5 162.1(7) . .
P2 O68 Mo12 128.8(7) . .
P2 O68 Mo10 126.4(7) . .
Mo12 O68 Mo10 97.2(5) . .
P5 O69 Mo2 135.0(7) . .
P5 O69 Mo15 123.6(7) . .
Mo2 O69 Mo15 98.6(5) . .
C5 N6 N5 108.2(16) . .
C5 N7 C9 101.1(16) . .
C17 N13 C26 103(2) . .
C23 N8 C15 103.4(18) . .
C14 C3 C9 120(2) . .
C14 C3 N11 117(2) . .
C9 C3 N11 122.0(19) . .
C9 N5 N6 104.0(16) . .
C26 N14 N15 101.2(19) . .
C2 C4 N20 126.0(19) . .
C2 C4 C21 116.7(19) . .
N20 C4 C21 117.3(18) . .
N7 C5 N6 111.9(18) . .
N7 C5 C26 126(2) . .
N6 C5 C26 122.4(19) . .
C36 C6 C2 123(2) . .
C36 C6 C34 117(2) . .
C2 C6 C34 120(2) . .
N2 C7 C10 122(3) . .
N2 C7 H7 119.0 . .
C10 C7 H7 119.0 . .
C24 N3 C30 118(2) . .
N9 N10 C23 109.8(19) . .
C34 C8 C24 121(2) . .
C34 C8 H8 119.4 . .
C24 C8 H8 119.2 . .
N5 C9 N7 114.6(18) . .
N5 C9 C3 124.8(18) . .
N7 C9 C3 120.4(18) . .
C21 C10 C7 118(3) . .
C21 C10 H10 120.9 . .
C7 C10 H10 120.8 . .
C31 C11 C18 118(2) . .
C31 C11 C22 121(2) . .
C18 C11 C22 120(2) . .
C29 N11 C3 119(2) . .
C29 N11 H11 120.2 . .
C3 N11 H11 120.3 . .
C34 C12 C30 121(2) . .
C34 C12 H12 119.6 . .
C30 C12 H12 119.6 . .
Fe1 O71 H71A 120.1 . .
Fe1 O71 H71B 119.9 . .
H71A O71 H71B 120.0 . .
C28 C13 N16 117.5(19) . .
C28 C13 C15 122.4(19) . .
N16 C13 C15 119.9(19) . .
N10 N9 C15 102(2) . .
C3 C14 N12 117(2) . .
C3 C14 H14 121.7 . .
N12 C14 H14 121.5 . .
N8 C15 N9 114.1(19) . .
N8 C15 C13 124.6(18) . .
N9 C15 C13 121.2(19) . .
C29 C16 N12 123(2) . .
C29 C16 H16 118.6 . .
N12 C16 H16 118.5 . .
N13 C17 N15 109(2) . .
N13 C17 C26 38.9(12) . .
N15 C17 C26 69.9(15) . .
N13 C17 H17 125.7 . .
N15 C17 H17 125.5 . .
C26 C17 H17 164.6 . .
C19 C18 C11 125(3) . .
C19 C18 H18 117.6 . .
C11 C18 H18 117.6 . .
C18 C19 N4 118(2) . .
C18 C19 H19 120.8 . .
N4 C19 H19 120.9 . .
C20 N17 N19 99(2) . .
C37 N16 C13 116(2) . .
C37 N16 H16A 122.3 . .
C13 N16 H16A 122.0 . .
Fe1 O72 H72A 120.0 . .
Fe1 O72 H72B 120.0 . .
H72A O72 H72B 120.0 . .
N18 C20 N17 118(2) . .
N18 C20 C23 118(2) . .
N17 C20 C23 124(2) . .
N18 C20 C33 40.1(11) . .
N17 C20 C33 77.9(15) . .
C23 C20 C33 157.9(19) . .
C10 C21 C27 126(2) . .
C10 C21 C4 116(2) . .
C27 C21 C4 117(2) . .
C19 N4 C32 121(2) . .
C36 C22 N20 125(2) . .
C36 C22 C11 120(2) . .
N20 C22 C11 116(2) . .
N8 C23 N10 110.0(19) . .
N8 C23 C20 130(2) . .
N10 C23 C20 120(2) . .
N3 C24 C8 122(2) . .
N3 C24 H24 119.1 . .
C8 C24 H24 119.2 . .
N14 N15 C17 109(2) . .
N14 N15 H15 125.5 . .
C17 N15 H15 125.6 . .
N2 C25 C27 123(3) . .
N2 C25 H25 118.6 . .
C27 C25 H25 118.8 . .
N14 C26 N13 118(2) . .
N14 C26 C5 123(2) . .
N13 C26 C5 119(2) . .
N14 C26 C17 80.0(14) . .
N13 C26 C17 38.5(12) . .
C5 C26 C17 156.9(19) . .
C21 C27 C25 113(3) . .
C21 C27 H27 123.5 . .
C25 C27 H27 123.5 . .
C13 C28 N1 118(2) . .
C13 C28 H28 121.0 . .
N1 C28 H28 120.8 . .
C16 N12 C14 122(2) . .
C16 N12 H12A 119.2 . .
C14 N12 H12A 119.1 . .
C33 N19 N17 113(2) . .
C33 N19 H19A 123.8 . .
N17 N19 H19A 123.7 . .
C16 C29 N11 121(2) . .
C16 C29 H29 119.4 . .
N11 C29 H29 119.4 . .
N3 C30 C12 119(2) . .
N3 C30 H30 120.4 . .
C12 C30 H30 120.3 . .
C11 C31 C32 120(2) . .
C11 C31 H31 120.2 . .
C32 C31 H31 120.3 . .
C31 C32 N4 118(3) . .
C31 C32 H32 121.1 . .
N4 C32 H32 121.1 . .
N19 C33 N18 110(2) . .
N19 C33 C20 70.3(16) . .
N18 C33 C20 39.4(11) . .
N19 C33 H33 125.2 . .
N18 C33 H33 125.2 . .
C20 C33 H33 164.5 . .
C8 C34 C12 119(2) . .
C8 C34 C6 123(2) . .
C12 C34 C6 118(2) . .
C20 N18 C33 101(2) . .
Fe1 O73 H73A 120.8 . .
Fe1 O73 H73B 119.1 . .
H73A O73 H73B 120.0 . .
Fe1 O74 H74A 119.7 . .
Fe1 O74 H74B 120.3 . .
H74A O74 H74B 120.0 . .
C4 N20 C22 113.4(17) . .
C22 C36 C6 118(2) . .
C22 C36 H36 121.1 . .
C6 C36 H36 121.3 . .
C1 N1 C28 120(2) . .
C1 N1 H1A 119.9 . .
C28 N1 H1A 120.1 . .
C1 C37 N16 127(2) . .
C1 C37 H37 116.7 . .
N16 C37 H37 116.5 . .
Mo2 O75 Mo9 122.8(6) . .
H1WA O1W H1WB 120.0 . .
H2WA O2W H2WB 120.0 . .
H3WA O3W H3WB 120.0 . .
H4WA O4W H4WB 120.0 . .
P3 O77 Fe1 144.4(8) . 4_675
H5WA O5W H5WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O73 1.595(14) .
Fe1 O72 1.868(14) .
Fe1 O21 1.925(13) .
Fe1 O77 1.968(12) 4_576
Fe1 O77 1.968(12) 4_576
Fe1 O77 1.968(12) 4_576
Fe1 O74 1.987(15) .
Fe1 O71 2.273(14) .
Mo1 O11 1.681(12) .
Mo1 O40 1.842(12) .
Mo1 O36 1.852(12) .
Mo1 O4 2.048(12) .
Mo1 O10 2.059(12) .
Mo1 O13 2.217(12) .
Mo2 O58 1.693(12) .
Mo2 O10 1.775(12) .
Mo2 O75 1.797(12) .
Mo2 O43 2.052(12) .
Mo2 O69 2.152(12) .
Mo2 O32 2.391(12) .
Mo3 O45 1.688(13) .
Mo3 O3 1.773(13) .
Mo3 O28 1.779(12) .
Mo3 O43 2.062(12) .
Mo3 O37 2.142(12) .
Mo3 O32 2.411(12) .
Mo4 O20 1.689(13) .
Mo4 O67 1.868(12) .
Mo4 O27 1.876(12) .
Mo4 O3 2.052(13) .
Mo4 O8 2.060(12) .
Mo4 O14 2.223(12) .
Mo5 O64 1.685(13) .
Mo5 O22 1.823(12) .
Mo5 O67 1.880(12) .
Mo5 O49 1.971(12) .
Mo5 O7 2.137(12) .
Mo5 O63 2.315(12) .
Mo6 O55 1.670(12) .
Mo6 O51 1.870(12) .
Mo6 O40 1.894(12) .
Mo6 O44 2.022(12) .
Mo6 O18 2.077(12) .
Mo6 O6 2.234(12) .
Mo7 O2 1.682(13) .
Mo7 O5 1.853(12) .
Mo7 O36 1.900(12) .
Mo7 O49 1.926(12) .
Mo7 O50 2.106(12) .
Mo7 O63 2.284(12) .
Mo8 O61 1.678(13) .
Mo8 O35 1.699(12) .
Mo8 O23 1.913(12) .
Mo8 O17 1.962(12) .
Mo8 O29 2.311(12) .
Mo8 O16 2.313(12) .
Mo8 Sr1 3.695(2) .
Mo9 O19 1.682(12) .
Mo9 O7 1.771(12) .
Mo9 O50 1.774(12) .
Mo9 O75 2.093(12) .
Mo9 O28 2.119(12) .
Mo9 O32 2.414(12) .
Mo10 O65 1.663(13) .
Mo10 O59 1.871(12) .
Mo10 O22 1.914(12) .
Mo10 O30 2.008(12) .
Mo10 O1 2.094(12) .
Mo10 O68 2.306(12) .
Mo11 O54 1.667(12) .
Mo11 O59 1.850(12) .
Mo11 O27 1.856(12) .
Mo11 O26 2.042(12) .
Mo11 O33 2.062(12) .
Mo11 O12 2.252(12) .
Mo12 O47 1.691(13) .
Mo12 O51 1.884(12) .
Mo12 O5 1.897(12) .
Mo12 O30 1.971(12) .
Mo12 O39 2.056(12) .
Mo12 O68 2.284(12) .
Mo13 O24 1.665(12) .
Mo13 O26 1.777(12) .
Mo13 O52 1.783(12) .
Mo13 O38 2.063(12) .
Mo13 O62 2.139(12) .
Mo13 O34 2.415(12) .
Sr1 O56 2.534(12) .
Sr1 O29 2.565(12) .
Sr1 O16 2.588(12) .
Sr1 O25 2.600(12) .
Sr1 O14 2.639(12) .
Sr1 O12 2.663(12) .
Sr1 O6 2.666(12) .
Sr1 O13 2.677(12) .
Sr1 O23 2.894(12) .
Sr1 P2 3.251(5) .
Sr1 P1 3.265(5) .
Sr1 P6 3.675(5) .
Mo14 O46 1.703(13) .
Mo14 O48 1.709(13) .
Mo14 O23 1.907(12) .
Mo14 O60 1.931(12) .
Mo14 O56 2.257(12) .
Mo14 O25 2.315(12) .
Mo15 O57 1.689(12) .
Mo15 O76 1.702(13) .
Mo15 O60 1.886(12) .
Mo15 O43 2.056(12) .
Mo15 O69 2.335(12) .
Mo15 O37 2.338(12) .
Mo16 O53 1.683(12) .
Mo16 O41 1.705(13) .
Mo16 O17 1.860(12) .
Mo16 O38 2.045(12) .
Mo16 O15 2.344(12) .
Mo16 O62 2.354(12) .
Mo17 O31 1.678(12) .
Mo17 O1 1.770(12) .
Mo17 O39 1.821(12) .
Mo17 O42 2.082(12) .
Mo17 O52 2.086(12) .
Mo17 O34 2.424(12) .
Mo18 O9 1.695(12) .
Mo18 O44 1.781(12) .
Mo18 O42 1.783(12) .
Mo18 O38 2.059(12) .
Mo18 O15 2.142(12) .
Mo18 O34 2.395(12) .
P1 O13 1.510(12) .
P1 O63 1.526(13) .
P1 O14 1.546(13) .
P1 O32 1.574(12) .
P2 O12 1.512(12) .
P2 O6 1.528(13) .
P2 O68 1.539(13) .
P2 O34 1.578(12) .
P4 O16 1.514(13) .
P4 O33 1.519(13) .
P4 O66 1.545(13) .
P4 O62 1.558(12) .
P3 O77 1.504(13) .
P3 O18 1.511(13) .
P3 O29 1.542(12) .
P3 O15 1.565(13) .
P5 O25 1.503(13) .
P5 O4 1.546(12) .
P5 O70 1.561(13) .
P5 O69 1.566(12) .
P6 O21 1.523(13) .
P6 O8 1.525(13) .
P6 O56 1.547(12) .
P6 O37 1.563(13) .
C1 C37 1.20(3) .
C1 N1 1.31(3) .
C1 H1 0.9300 .
N2 C7 1.29(3) .
N2 C25 1.40(3) .
C2 C4 1.29(3) .
C2 C6 1.36(3) .
C2 H2 0.9300 .
N6 C5 1.35(2) .
N6 N5 1.36(2) .
N7 C5 1.31(2) .
N7 C9 1.40(2) .
N13 C17 1.30(3) .
N13 C26 1.31(3) .
N8 C23 1.31(3) .
N8 C15 1.36(2) .
C3 C14 1.38(3) .
C3 C9 1.46(3) .
C3 N11 1.47(3) .
N5 C9 1.29(2) .
N14 C26 1.31(3) .
N14 N15 1.33(3) .
C4 N20 1.34(2) .
C4 C21 1.53(3) .
C5 C26 1.48(3) .
C6 C36 1.30(3) .
C6 C34 1.44(3) .
C7 C10 1.47(3) .
C7 H7 0.9300 .
N3 C24 1.33(3) .
N3 C30 1.39(3) .
N10 N9 1.34(3) .
N10 C23 1.38(3) .
C8 C34 1.32(3) .
C8 C24 1.38(3) .
C8 H8 0.9300 .
C10 C21 1.26(3) .
C10 H10 0.9300 .
C11 C31 1.37(3) .
C11 C18 1.40(3) .
C11 C22 1.50(3) .
N11 C29 1.34(3) .
N11 H11 0.8600 .
C12 C34 1.38(3) .
C12 C30 1.39(3) .
C12 H12 0.9300 .
O71 H71A 0.8500 .
O71 H71B 0.8500 .
C13 C28 1.39(3) .
C13 N16 1.40(3) .
C13 C15 1.45(3) .
N9 C15 1.36(3) .
C14 N12 1.42(3) .
C14 H14 0.9300 .
C16 C29 1.30(3) .
C16 N12 1.31(3) .
C16 H16 0.9300 .
C17 N15 1.41(3) .
C17 C26 2.04(3) .
C17 H17 0.9300 .
C18 C19 1.32(3) .
C18 H18 0.9300 .
C19 N4 1.36(3) .
C19 H19 0.9300 .
N17 C20 1.318(17) .
N17 N19 1.327(16) .
N16 C37 1.37(3) .
N16 H16A 0.8600 .
O72 H72A 0.8500 .
O72 H72B 0.8499 .
C20 N18 1.316(17) .
C20 C23 1.49(3) .
C20 C33 2.04(3) .
C21 C27 1.40(3) .
N4 C32 1.44(4) .
C22 C36 1.28(3) .
C22 N20 1.35(2) .
C24 H24 0.9300 .
N15 H15 0.8600 .
C25 C27 1.45(3) .
C25 H25 0.9300 .
C27 H27 0.9300 .
C28 N1 1.39(3) .
C28 H28 0.9300 .
N12 H12A 0.8600 .
N19 C33 1.298(17) .
N19 H19A 0.8600 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.41(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N18 1.335(17) .
C33 H33 0.9300 .
O73 H73A 0.8499 .
O73 H73B 0.8499 .
O74 H74A 0.8500 .
O74 H74B 0.8499 .
C36 H36 0.9300 .
N1 H1A 0.8600 .
C37 H37 0.9300 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8501 .
O2W H2WB 0.8499 .
O3W H3WA 0.8501 .
O3W H3WB 0.8499 .
O4W H4WA 0.8501 .
O4W H4WB 0.8500 .
O77 Fe1 1.968(12) 4_675
O5W H5WA 0.8500 .
O5W H5WB 0.8499 .
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
O74 H74A O76 0.85 2.45 2.96(2) 118.8 .
O73 H73B O72 0.85 2.58 2.66(2) 86.0 .
O73 H73A O46 0.85 3.13 3.359(18) 98.5 .
O73 H73A O74 0.85 2.49 2.62(2) 89.4 .
O72 H72A O8 0.85 3.07 3.250(18) 94.7 .
N16 H16A O31 0.86 2.36 3.05(2) 136.9 .
O71 H71B O5W 0.85 1.85 2.68(2) 167.1 .
O71 H71A O45 0.85 2.52 2.924(19) 110.1 .
O3W H3WB O58 0.85 2.65 3.20(2) 123.9 1_455
O3W H3WB O35 0.85 2.49 3.02(2) 122.1 4_576
O3W H3WA O70 0.85 1.82 2.615(19) 155.4 1_455
O1W H1WB O48 0.85 2.49 3.064(18) 125.7 4_575
O1W H1WB O70 0.85 2.42 2.866(17) 113.7 4_575
O1W H1WA O57 0.85 2.77 3.208(17) 113.3 4_575
N1 H1A O10 0.86 2.54 3.25(3) 141.4 3_766
O74 H74B O18 0.85 3.04 3.112(18) 86.8 4_576
N19 H19A O64 0.86 2.54 3.04(2) 118.0 1_554
N15 H15 O44 0.86 2.57 3.41(3) 169.0 3_665
O72 H72B O53 0.85 2.61 3.053(19) 114.1 4_576
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 0.052 0.072 0.566 31.4 20.8
2 -0.052 0.928 0.434 31.4 21.5
3 0.223 0.656 0.522 208.8 110.4
4 0.277 0.156 0.978 208.8 113.8
5 0.448 0.572 0.934 31.4 18.8
6 0.552 0.428 0.066 31.4 23.6
7 0.723 0.844 1.022 208.7 113.4
8 0.777 0.344 0.478 208.9 107.5
