#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:07:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180466 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/35/7213588.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_7213588
loop_
_publ_author_name
'Smith, Tiffany M.'
'Perkins, Kathryn'
'Symester, Diona'
'Freund, Steve R.'
'Vargas, Jose'
'Spinu, Leonard'
'Zubieta, Jon'
_publ_section_title
;
 Solid state coordination chemistry of oxomolybdenum--organodiphosphonate
 materials: consequences of introducing xylyldiphosphonate components
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              191
_journal_paper_doi               10.1039/c3ce41728j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C38 H33 Cu2 F4 Mo2 N6 O11 P2, C23 H21 Cu F3 Mo2 N3 O11 P2, H2 O'
_chemical_formula_sum            'C61 H56 Cu3 F7 Mo4 N9 O23 P4'
_chemical_formula_weight         2114.40
_chemical_name_systematic
;
 ?
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                113.586(2)
_cell_angle_beta                 96.089(2)
_cell_angle_gamma                95.629(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9981(6)
_cell_length_b                   20.6917(16)
_cell_length_c                   21.1555(16)
_cell_measurement_reflns_used    749
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.6003
_cell_measurement_theta_min      2.1035
_cell_volume                     3546.5(5)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0441
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44596
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.084
_diffrn_reflns_theta_min         1.064
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       rod
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.121
_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     1019
_refine_ls_number_reflns         15373
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0351
_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)+(0.0261P)²+2.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11528
_reflns_number_total             15373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41728j.txt
_cod_data_source_block           compound13
_cod_database_code               7213588
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.76815(4) -0.05123(2) 0.33278(2) 0.01145(7) Uani 1 1 d . .
Mo2 Mo 0.81027(4) 0.02320(2) 0.18393(2) 0.01185(7) Uani 1 1 d . .
Mo3 Mo 1.04970(4) 0.42192(2) 0.30874(2) 0.01314(8) Uani 1 1 d . .
Mo4 Mo 0.97843(4) 0.47271(2) 0.14326(2) 0.01241(7) Uani 1 1 d . .
Cu1 Cu 0.71324(5) 0.24217(2) 0.47972(2) 0.01033(10) Uani 1 1 d . .
Cu2 Cu 1.18346(5) -0.08178(2) 0.17056(2) 0.00904(9) Uani 1 1 d . .
Cu3 Cu 0.52337(5) 0.37915(2) 0.12159(2) 0.00898(9) Uani 1 1 d . .
P1 P 0.70425(10) 0.11011(5) 0.34178(5) 0.00892(19) Uani 1 1 d . .
P2 P 1.09102(10) 0.02281(5) 0.30434(5) 0.00734(18) Uani 1 1 d . .
P3 P 0.74536(10) 0.48498(5) 0.25948(5) 0.00727(18) Uani 1 1 d . .
P4 P 1.18120(10) 0.57576(5) 0.30003(5) 0.00869(19) Uani 1 1 d . .
F1 F 0.8059(3) -0.14177(11) 0.27953(11) 0.0223(5) Uani 1 1 d . .
F2 F 0.7468(2) -0.04586(10) 0.23215(10) 0.0106(4) Uani 1 1 d . .
F3 F 0.6155(2) -0.00694(12) 0.13443(11) 0.0207(5) Uani 1 1 d . .
F4 F 0.8821(2) -0.05227(12) 0.12482(11) 0.0246(5) Uani 1 1 d . .
F5 F 0.9594(2) 0.32687(11) 0.26903(11) 0.0185(5) Uani 1 1 d . .
F6 F 1.0217(2) 0.40975(10) 0.20310(10) 0.0102(4) Uani 1 1 d . .
F7 F 0.8146(2) 0.40353(11) 0.09326(11) 0.0189(5) Uani 1 1 d . .
O1 O 0.7984(3) -0.05195(13) 0.41305(13) 0.0141(6) Uani 1 1 d . .
O2 O 0.5679(3) -0.07108(13) 0.31313(12) 0.0127(5) Uani 1 1 d . .
O3 O 0.9972(3) -0.02038(12) 0.33413(12) 0.0098(5) Uani 1 1 d . .
O4 O 0.7655(3) 0.05430(12) 0.36518(12) 0.0099(5) Uani 1 1 d . .
O5 O 0.7828(3) 0.18445(12) 0.39062(12) 0.0111(5) Uani 1 1 d . .
O6 O 0.7193(3) 0.09288(13) 0.26555(12) 0.0130(5) Uani 1 1 d . .
O7 O 0.8698(3) 0.08645(12) 0.15657(12) 0.0116(5) Uani 1 1 d . .
O8 O 0.9938(3) 0.04745(12) 0.25689(12) 0.0114(5) Uani 1 1 d . .
O9 O 1.2106(3) -0.01733(12) 0.26695(12) 0.0097(5) Uani 1 1 d . .
O10 O 1.4250(3) -0.09398(14) 0.17746(13) 0.0155(6) Uani 1 1 d D .
H10A H 1.468(4) -0.089(2) 0.2165(13) 0.019 Uiso 1 1 d D U
H10B H 1.485(4) -0.0660(17) 0.171(2) 0.019 Uiso 1 1 d D U
O11 O 0.9180(3) 0.30408(13) 0.53952(12) 0.0125(5) Uani 1 1 d . .
H11A H 0.9086 0.3221 0.5819 0.015 Uiso 1 1 calc R U
O12 O 1.2341(3) 0.40537(12) 0.29908(12) 0.0095(5) Uani 1 1 d . .
O13 O 1.0446(3) 0.43832(13) 0.39447(13) 0.0161(6) Uani 1 1 d . .
O14 O 0.8282(3) 0.44282(12) 0.29362(12) 0.0094(5) Uani 1 1 d . .
O15 O 1.1050(3) 0.52549(12) 0.32961(12) 0.0101(5) Uani 1 1 d . .
O16 O 0.8459(3) 0.51215(12) 0.21797(12) 0.0098(5) Uani 1 1 d . .
O17 O 0.9569(3) 0.52997(13) 0.10541(12) 0.0124(5) Uani 1 1 d . .
O18 O 1.1146(2) 0.42361(11) 0.09544(11) 0.0056(5) Uani 1 1 d . .
O19 O 1.1483(3) 0.54127(12) 0.21936(12) 0.0102(5) Uani 1 1 d . .
O20 O 1.1363(3) 0.64841(12) 0.33223(12) 0.0124(5) Uani 1 1 d . .
O21 O 0.5948(3) 0.44326(12) 0.21657(12) 0.0098(5) Uani 1 1 d . .
O22 O 0.2974(3) 0.35038(14) 0.15387(14) 0.0151(6) Uani 1 1 d D .
H22A H 0.230(3) 0.368(2) 0.142(2) 0.018 Uiso 1 1 d D U
H22B H 0.307(4) 0.365(2) 0.1968(10) 0.018 Uiso 1 1 d D U
O90 O 0.0579(3) 0.42052(15) 0.52114(14) 0.0200(6) Uani 1 1 d D .
H90A H 0.031(5) 0.4565(15) 0.5502(18) 0.024 Uiso 1 1 d D U
H90B H 0.056(5) 0.428(2) 0.4860(15) 0.024 Uiso 1 1 d D U
N1 N 0.7191(3) 0.17021(15) 0.52214(15) 0.0112(6) Uani 1 1 d . .
N2 N 0.5205(3) 0.24800(15) 0.51452(14) 0.0089(6) Uani 1 1 d . .
N3 N 0.6373(3) 0.31688(15) 0.45131(15) 0.0116(6) Uani 1 1 d . .
N4 N 1.1232(3) -0.17259(15) 0.18349(15) 0.0114(6) Uani 1 1 d . .
N5 N 1.1289(3) -0.14916(15) 0.07388(15) 0.0109(6) Uani 1 1 d . .
N6 N 1.2015(3) -0.01337(15) 0.12289(15) 0.0108(6) Uani 1 1 d . .
N7 N 0.5823(3) 0.28554(15) 0.11954(15) 0.0101(6) Uani 1 1 d . .
N8 N 0.4444(3) 0.31578(15) 0.02470(15) 0.0098(6) Uani 1 1 d . .
N9 N 0.4492(3) 0.45039(15) 0.08652(15) 0.0095(6) Uani 1 1 d . .
C1 C 0.8315(4) 0.13291(19) 0.52503(18) 0.0137(8) Uani 1 1 d . .
H1 H 0.9190 0.1401 0.5057 0.016 Uiso 1 1 calc R U
C2 C 0.8253(4) 0.0846(2) 0.55492(19) 0.0170(8) Uani 1 1 d . .
H2 H 0.9076 0.0597 0.5570 0.020 Uiso 1 1 calc R U
C3 C 0.6968(4) 0.0733(2) 0.58173(19) 0.0179(8) Uani 1 1 d . .
H3 H 0.6894 0.0400 0.6022 0.022 Uiso 1 1 calc R U
C4 C 0.5789(4) 0.11068(19) 0.57862(19) 0.0150(8) Uani 1 1 d . .
H4 H 0.4897 0.1032 0.5967 0.018 Uiso 1 1 calc R U
C5 C 0.5926(4) 0.15910(18) 0.54876(17) 0.0111(8) Uani 1 1 d . .
C6 C 0.4770(4) 0.20300(18) 0.54274(17) 0.0096(7) Uani 1 1 d . .
C7 C 0.3328(4) 0.19953(19) 0.56047(18) 0.0118(8) Uani 1 1 d . .
H7 H 0.3001 0.1675 0.5800 0.014 Uiso 1 1 calc R U
C8 C 0.2382(4) 0.24390(19) 0.54897(18) 0.0132(8) Uani 1 1 d . .
H8 H 0.1399 0.2428 0.5614 0.016 Uiso 1 1 calc R U
C9 C 0.2853(4) 0.29026(19) 0.51928(17) 0.0121(8) Uani 1 1 d . .
H9 H 0.2204 0.3205 0.5110 0.015 Uiso 1 1 calc R U
C10 C 0.4298(4) 0.29058(18) 0.50243(17) 0.0105(7) Uani 1 1 d . .
C11 C 0.5009(4) 0.33330(18) 0.46844(17) 0.0105(7) Uani 1 1 d . .
C12 C 0.4347(4) 0.3847(2) 0.45372(19) 0.0161(8) Uani 1 1 d . .
H12 H 0.3395 0.3958 0.4669 0.019 Uiso 1 1 calc R U
C13 C 0.5099(4) 0.4196(2) 0.4195(2) 0.0184(8) Uani 1 1 d . .
H13 H 0.4671 0.4549 0.4089 0.022 Uiso 1 1 calc R U
C14 C 0.6484(4) 0.4017(2) 0.4011(2) 0.0175(8) Uani 1 1 d . .
H14 H 0.7018 0.4246 0.3773 0.021 Uiso 1 1 calc R U
C15 C 0.7082(4) 0.35040(19) 0.41753(18) 0.0146(8) Uani 1 1 d . .
H15 H 0.8030 0.3383 0.4045 0.017 Uiso 1 1 calc R U
C16 C 1.2365(4) 0.05784(19) 0.15364(19) 0.0123(8) Uani 1 1 d . .
H16 H 1.2602 0.0809 0.2031 0.015 Uiso 1 1 calc R U
C17 C 1.2394(4) 0.0991(2) 0.11562(19) 0.0154(8) Uani 1 1 d . .
H17 H 1.2618 0.1497 0.1388 0.019 Uiso 1 1 calc R U
C18 C 1.2093(4) 0.0656(2) 0.04378(19) 0.0156(8) Uani 1 1 d . .
H18 H 1.2128 0.0927 0.0167 0.019 Uiso 1 1 calc R U
C19 C 1.1738(4) -0.0085(2) 0.01118(19) 0.0148(8) Uani 1 1 d . .
H19 H 1.1530 -0.0326 -0.0383 0.018 Uiso 1 1 calc R U
C20 C 1.1693(4) -0.04657(19) 0.05235(18) 0.0104(7) Uani 1 1 d . .
C21 C 1.1246(4) -0.12435(19) 0.02421(18) 0.0115(8) Uani 1 1 d . .
C22 C 1.0800(4) -0.1717(2) -0.04598(19) 0.0168(8) Uani 1 1 d . .
H22 H 1.0753 -0.1549 -0.0817 0.020 Uiso 1 1 calc R U
C23 C 1.0427(4) -0.2442(2) -0.0622(2) 0.0209(9) Uani 1 1 d . .
H23 H 1.0145 -0.2774 -0.1096 0.025 Uiso 1 1 calc R U
C24 C 1.0467(4) -0.2680(2) -0.0094(2) 0.0201(9) Uani 1 1 d . .
H24 H 1.0200 -0.3172 -0.0201 0.024 Uiso 1 1 calc R U
C25 C 1.0904(4) -0.21852(19) 0.05923(19) 0.0141(8) Uani 1 1 d . .
C26 C 1.0962(4) -0.23253(19) 0.12287(19) 0.0128(8) Uani 1 1 d . .
C27 C 1.0770(4) -0.3000(2) 0.1231(2) 0.0179(8) Uani 1 1 d . .
H27 H 1.0600 -0.3416 0.0805 0.022 Uiso 1 1 calc R U
C28 C 1.0833(4) -0.3053(2) 0.1866(2) 0.0215(9) Uani 1 1 d . .
H28 H 1.0720 -0.3509 0.1880 0.026 Uiso 1 1 calc R U
C29 C 1.1061(4) -0.2441(2) 0.2479(2) 0.0183(9) Uani 1 1 d . .
H29 H 1.1084 -0.2468 0.2918 0.022 Uiso 1 1 calc R U
C30 C 1.1255(4) -0.17844(19) 0.2440(2) 0.0143(8) Uani 1 1 d . .
H30 H 1.1411 -0.1362 0.2860 0.017 Uiso 1 1 calc R U
C31 C 0.6547(4) 0.27514(19) 0.17201(19) 0.0125(8) Uani 1 1 d . .
H31 H 0.6972 0.3155 0.2139 0.015 Uiso 1 1 calc R U
C32 C 0.6703(4) 0.20756(19) 0.1678(2) 0.0145(8) Uani 1 1 d . .
H32 H 0.7220 0.2016 0.2062 0.017 Uiso 1 1 calc R U
C33 C 0.6087(4) 0.14883(19) 0.1063(2) 0.0151(8) Uani 1 1 d . .
H33 H 0.6149 0.1019 0.1026 0.018 Uiso 1 1 calc R U
C34 C 0.5384(4) 0.15912(19) 0.05064(19) 0.0136(8) Uani 1 1 d . .
H34 H 0.4991 0.1196 0.0076 0.016 Uiso 1 1 calc R U
C35 C 0.5259(4) 0.22785(19) 0.05841(18) 0.0108(7) Uani 1 1 d . .
C36 C 0.4484(4) 0.24555(19) 0.00315(18) 0.0113(8) Uani 1 1 d . .
C37 C 0.3824(4) 0.1979(2) -0.06406(19) 0.0155(8) Uani 1 1 d . .
H37 H 0.3820 0.1481 -0.0791 0.019 Uiso 1 1 calc R U
C38 C 0.3171(4) 0.2250(2) -0.10859(19) 0.0186(9) Uani 1 1 d . .
H38 H 0.2741 0.1935 -0.1552 0.022 Uiso 1 1 calc R U
C39 C 0.3139(4) 0.2978(2) -0.08559(19) 0.0163(8) Uani 1 1 d . .
H39 H 0.2691 0.3166 -0.1160 0.020 Uiso 1 1 calc R U
C40 C 0.3780(4) 0.34259(19) -0.01687(18) 0.0111(8) Uani 1 1 d . .
C41 C 0.3784(4) 0.42071(19) 0.01911(18) 0.0102(7) Uani 1 1 d . .
C42 C 0.3074(4) 0.45956(19) -0.01134(19) 0.0130(8) Uani 1 1 d . .
H42 H 0.2599 0.4375 -0.0588 0.016 Uiso 1 1 calc R U
C43 C 0.3066(4) 0.5313(2) 0.02839(19) 0.0161(8) Uani 1 1 d . .
H43 H 0.2581 0.5592 0.0086 0.019 Uiso 1 1 calc R U
C44 C 0.3769(4) 0.5619(2) 0.09704(19) 0.0148(8) Uani 1 1 d . .
H44 H 0.3770 0.6110 0.1253 0.018 Uiso 1 1 calc R U
C45 C 0.4476(4) 0.51985(19) 0.12422(19) 0.0127(8) Uani 1 1 d . .
H45 H 0.4967 0.5412 0.1714 0.015 Uiso 1 1 calc R U
C46 C 0.5056(4) 0.10036(18) 0.34786(18) 0.0100(7) Uani 1 1 d . .
H46A H 0.4593 0.0513 0.3147 0.012 Uiso 1 1 calc R U
H46B H 0.4964 0.1043 0.3954 0.012 Uiso 1 1 calc R U
C47 C 0.4116(4) 0.15177(18) 0.33385(17) 0.0091(7) Uani 1 1 d . .
C48 C 0.4670(4) 0.19671(18) 0.30373(18) 0.0119(8) Uani 1 1 d . .
H48 H 0.5677 0.1967 0.2940 0.014 Uiso 1 1 calc R U
C49 C 0.3788(4) 0.24116(19) 0.28774(19) 0.0153(8) Uani 1 1 d . .
H49 H 0.4188 0.2707 0.2669 0.018 Uiso 1 1 calc R U
C50 C 0.2322(4) 0.24235(19) 0.3022(2) 0.0165(8) Uani 1 1 d . .
H50 H 0.1712 0.2726 0.2913 0.020 Uiso 1 1 calc R U
C51 C 0.1754(4) 0.19921(18) 0.33262(19) 0.0149(8) Uani 1 1 d . .
H51 H 0.0754 0.2006 0.3431 0.018 Uiso 1 1 calc R U
C52 C 0.2630(4) 0.15356(18) 0.34814(18) 0.0109(8) Uani 1 1 d . .
C53 C 0.1862(4) 0.10417(18) 0.37577(17) 0.0097(7) Uani 1 1 d . .
H53A H 0.1119 0.1282 0.4049 0.012 Uiso 1 1 calc R U
H53B H 0.2624 0.0928 0.4055 0.012 Uiso 1 1 calc R U
C54 C 0.7113(4) 0.56430(17) 0.32996(18) 0.0087(7) Uani 1 1 d . .
H54A H 0.6413 0.5502 0.3569 0.010 Uiso 1 1 calc R U
H54B H 0.8079 0.5885 0.3617 0.010 Uiso 1 1 calc R U
C55 C 0.6450(4) 0.61644(17) 0.30605(17) 0.0084(7) Uani 1 1 d . .
C56 C 0.7445(4) 0.65848(18) 0.28566(18) 0.0120(8) Uani 1 1 d . .
H56 H 0.8477 0.6522 0.2866 0.014 Uiso 1 1 calc R U
C57 C 0.6950(4) 0.70897(18) 0.26427(18) 0.0119(8) Uani 1 1 d . .
H57 H 0.7636 0.7366 0.2502 0.014 Uiso 1 1 calc R U
C58 C 0.5442(4) 0.71897(18) 0.26351(18) 0.0126(8) Uani 1 1 d . .
H58 H 0.5093 0.7540 0.2498 0.015 Uiso 1 1 calc R U
C59 C 0.4452(4) 0.67692(18) 0.28311(18) 0.0118(8) Uani 1 1 d . .
H59 H 0.3423 0.6838 0.2824 0.014 Uiso 1 1 calc R U
C60 C 0.4923(4) 0.62513(18) 0.30367(17) 0.0097(7) Uani 1 1 d . .
C61 C 0.3816(4) 0.57789(18) 0.32327(18) 0.0113(7) Uani 1 1 d . .
H61A H 0.4037 0.5935 0.3745 0.014 Uiso 1 1 calc R U
H61B H 0.4033 0.5284 0.3013 0.014 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 '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
O1 Mo1 O2 100.88(11) . .
O1 Mo1 F1 99.26(11) . .
O2 Mo1 F1 96.82(11) . .
O1 Mo1 O4 97.20(11) . .
O2 Mo1 O4 92.38(10) . .
F1 Mo1 O4 159.25(9) . .
O1 Mo1 O3 93.55(10) . .
O2 Mo1 O3 165.12(10) . .
F1 Mo1 O3 84.29(9) . .
O4 Mo1 O3 82.15(9) . .
O1 Mo1 F2 175.65(10) . .
O2 Mo1 F2 83.25(9) . .
F1 Mo1 F2 81.47(8) . .
O4 Mo1 F2 81.19(8) . .
O3 Mo1 F2 82.24(8) . .
O7 Mo2 F4 100.81(10) . .
O7 Mo2 F3 99.82(11) . .
F4 Mo2 F3 93.53(10) . .
O7 Mo2 O8 94.53(11) . .
F4 Mo2 O8 91.55(10) . .
F3 Mo2 O8 163.59(9) . .
O7 Mo2 O6 93.93(10) . .
F4 Mo2 O6 164.89(10) . .
F3 Mo2 O6 87.14(10) . .
O8 Mo2 O6 83.94(10) . .
O7 Mo2 F2 172.32(10) . .
F4 Mo2 F2 84.51(9) . .
F3 Mo2 F2 85.27(8) . .
O8 Mo2 F2 79.69(8) . .
O6 Mo2 F2 80.50(8) . .
O13 Mo3 O12 102.83(11) . .
O13 Mo3 F5 97.98(11) . .
O12 Mo3 F5 96.31(10) . .
O13 Mo3 O15 93.51(11) . .
O12 Mo3 O15 92.65(10) . .
F5 Mo3 O15 163.47(10) . .
O13 Mo3 O14 92.58(10) . .
O12 Mo3 O14 164.27(10) . .
F5 Mo3 O14 84.46(9) . .
O15 Mo3 O14 83.18(9) . .
O13 Mo3 F6 170.16(10) . .
O12 Mo3 F6 86.63(9) . .
F5 Mo3 F6 83.47(8) . .
O15 Mo3 F6 83.22(8) . .
O14 Mo3 F6 77.84(8) . .
O17 Mo4 O18 100.52(10) . .
O17 Mo4 F7 99.69(11) . .
O18 Mo4 F7 94.96(9) . .
O17 Mo4 O16 97.86(10) . .
O18 Mo4 O16 161.04(10) . .
F7 Mo4 O16 86.45(9) . .
O17 Mo4 O19 93.34(11) . .
O18 Mo4 O19 90.50(10) . .
F7 Mo4 O19 164.68(9) . .
O16 Mo4 O19 83.80(9) . .
O17 Mo4 F6 173.07(10) . .
O18 Mo4 F6 81.51(8) . .
F7 Mo4 F6 86.68(8) . .
O16 Mo4 F6 79.70(8) . .
O19 Mo4 F6 79.98(8) . .
N2 Cu1 O5 135.71(11) . .
N2 Cu1 N3 79.52(12) . .
O5 Cu1 N3 97.63(11) . .
N2 Cu1 N1 79.90(12) . .
O5 Cu1 N1 97.50(11) . .
N3 Cu1 N1 159.41(11) . .
N2 Cu1 O11 123.67(11) . .
O5 Cu1 O11 100.61(9) . .
N3 Cu1 O11 96.77(11) . .
N1 Cu1 O11 94.08(11) . .
O9 Cu2 N5 172.66(11) . .
O9 Cu2 N4 96.90(11) . .
N5 Cu2 N4 80.15(12) . .
O9 Cu2 N6 101.97(11) . .
N5 Cu2 N6 80.12(12) . .
N4 Cu2 N6 159.38(12) . .
O9 Cu2 O10 91.79(10) . .
N5 Cu2 O10 95.04(11) . .
N4 Cu2 O10 92.49(11) . .
N6 Cu2 O10 95.14(11) . .
O21 Cu3 N8 177.87(11) . .
O21 Cu3 N9 98.44(11) . .
N8 Cu3 N9 79.84(12) . .
O21 Cu3 N7 101.73(11) . .
N8 Cu3 N7 80.07(12) . .
N9 Cu3 N7 159.55(11) . .
O21 Cu3 O22 88.94(10) . .
N8 Cu3 O22 89.97(11) . .
N9 Cu3 O22 95.66(10) . .
N7 Cu3 O22 88.06(10) . .
O5 P1 O6 112.01(14) . .
O5 P1 O4 109.99(14) . .
O6 P1 O4 111.36(13) . .
O5 P1 C46 110.75(15) . .
O6 P1 C46 108.09(15) . .
O4 P1 C46 104.37(15) . .
O9 P2 O3 111.71(13) . .
O9 P2 O8 110.86(13) . .
O3 P2 O8 112.75(13) . .
O9 P2 C53 107.98(14) . 1_655
O3 P2 C53 108.35(14) . 1_655
O8 P2 C53 104.82(15) . 1_655
O21 P3 O14 111.66(13) . .
O21 P3 O16 112.78(13) . .
O14 P3 O16 111.95(13) . .
O21 P3 C54 108.53(15) . .
O14 P3 C54 106.33(15) . .
O16 P3 C54 105.12(14) . .
O20 P4 O19 113.71(14) . .
O20 P4 O15 110.53(13) . .
O19 P4 O15 110.39(13) . .
O20 P4 C61 111.85(15) . 1_655
O19 P4 C61 105.88(15) . 1_655
O15 P4 C61 103.96(15) . 1_655
Mo2 F2 Mo1 141.54(10) . .
Mo3 F6 Mo4 139.43(9) . .
P2 O3 Mo1 137.38(15) . .
P1 O4 Mo1 142.27(15) . .
P1 O5 Cu1 122.64(13) . .
P1 O6 Mo2 140.65(15) . .
P2 O8 Mo2 146.73(15) . .
P2 O9 Cu2 125.67(15) . .
Cu2 O10 H10A 116(3) . .
Cu2 O10 H10B 119(3) . .
H10A O10 H10B 98(4) . .
Cu1 O11 H11A 109.5 . .
P3 O14 Mo3 136.95(13) . .
P4 O15 Mo3 141.90(14) . .
P3 O16 Mo4 138.48(14) . .
P4 O19 Mo4 137.09(13) . .
P3 O21 Cu3 136.22(14) . .
Cu3 O22 H22A 112(3) . .
Cu3 O22 H22B 110(3) . .
H22A O22 H22B 108(4) . .
H90A O90 H90B 104(4) . .
C1 N1 C5 118.7(3) . .
C1 N1 Cu1 126.7(2) . .
C5 N1 Cu1 114.6(2) . .
C10 N2 C6 122.3(3) . .
C10 N2 Cu1 119.0(2) . .
C6 N2 Cu1 118.3(2) . .
C15 N3 C11 118.4(3) . .
C15 N3 Cu1 126.5(2) . .
C11 N3 Cu1 115.1(2) . .
C30 N4 C26 119.4(3) . .
C30 N4 Cu2 126.5(2) . .
C26 N4 Cu2 113.6(2) . .
C21 N5 C25 122.5(3) . .
C21 N5 Cu2 118.7(2) . .
C25 N5 Cu2 118.8(2) . .
C16 N6 C20 119.2(3) . .
C16 N6 Cu2 127.4(2) . .
C20 N6 Cu2 113.4(2) . .
C31 N7 C35 118.9(3) . .
C31 N7 Cu3 127.3(2) . .
C35 N7 Cu3 113.5(2) . .
C40 N8 C36 122.0(3) . .
C40 N8 Cu3 119.0(2) . .
C36 N8 Cu3 118.8(2) . .
C45 N9 C41 118.0(3) . .
C45 N9 Cu3 127.2(2) . .
C41 N9 Cu3 114.3(2) . .
N1 C1 C2 122.7(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 118.5(3) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 119.1(3) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 113.9(3) . .
C4 C5 C6 124.8(3) . .
N2 C6 C7 120.0(3) . .
N2 C6 C5 113.2(3) . .
C7 C6 C5 126.8(3) . .
C8 C7 C6 118.3(3) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
C7 C8 C9 120.9(3) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 117.7(3) . .
C10 C9 H9 121.1 . .
C8 C9 H9 121.1 . .
N2 C10 C9 120.7(3) . .
N2 C10 C11 112.4(3) . .
C9 C10 C11 126.9(3) . .
N3 C11 C12 122.1(3) . .
N3 C11 C10 113.8(3) . .
C12 C11 C10 124.2(3) . .
C13 C12 C11 119.0(3) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C12 118.7(4) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 119.4(3) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
N3 C15 C14 122.4(3) . .
N3 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N6 C16 C17 122.2(3) . .
N6 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C18 C17 C16 118.9(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 119.4(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 118.8(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
N6 C20 C19 121.5(3) . .
N6 C20 C21 114.7(3) . .
C19 C20 C21 123.8(3) . .
N5 C21 C22 119.8(3) . .
N5 C21 C20 113.1(3) . .
C22 C21 C20 127.1(3) . .
C23 C22 C21 118.4(4) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C24 C23 C22 120.3(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 118.7(4) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N5 C25 C24 120.3(3) . .
N5 C25 C26 112.7(3) . .
C24 C25 C26 127.0(3) . .
N4 C26 C27 121.1(3) . .
N4 C26 C25 114.0(3) . .
C27 C26 C25 124.9(3) . .
C28 C27 C26 118.8(4) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C29 C28 C27 119.7(4) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 118.5(4) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
N4 C30 C29 122.4(3) . .
N4 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
N7 C31 C32 122.4(3) . .
N7 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
C31 C32 C33 118.6(4) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 119.5(3) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C35 119.0(3) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
N7 C35 C34 121.6(3) . .
N7 C35 C36 114.4(3) . .
C34 C35 C36 124.0(3) . .
N8 C36 C37 120.5(3) . .
N8 C36 C35 112.6(3) . .
C37 C36 C35 126.9(3) . .
C38 C37 C36 118.3(3) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
C37 C38 C39 120.5(3) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C38 C39 C40 118.4(4) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
N8 C40 C39 120.2(3) . .
N8 C40 C41 112.8(3) . .
C39 C40 C41 127.0(3) . .
N9 C41 C42 122.4(3) . .
N9 C41 C40 113.9(3) . .
C42 C41 C40 123.6(3) . .
C41 C42 C43 118.8(3) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
C44 C43 C42 119.3(4) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C43 C44 C45 118.9(3) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
N9 C45 C44 122.5(3) . .
N9 C45 H45 118.7 . .
C44 C45 H45 118.7 . .
C47 C46 P1 118.4(2) . .
C47 C46 H46A 107.7 . .
P1 C46 H46A 107.7 . .
C47 C46 H46B 107.7 . .
P1 C46 H46B 107.7 . .
H46A C46 H46B 107.1 . .
C52 C47 C48 117.7(3) . .
C52 C47 C46 120.6(3) . .
C48 C47 C46 121.7(3) . .
C49 C48 C47 121.9(3) . .
C49 C48 H48 119.1 . .
C47 C48 H48 119.1 . .
C50 C49 C48 119.8(3) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C51 C50 C49 119.5(3) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C50 C51 C52 121.0(3) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C51 C52 C47 120.1(3) . .
C51 C52 C53 116.9(3) . .
C47 C52 C53 122.9(3) . .
C52 C53 P2 110.3(2) . 1_455
C52 C53 H53A 109.6 . .
P2 C53 H53A 109.6 1_455 .
C52 C53 H53B 109.6 . .
P2 C53 H53B 109.6 1_455 .
H53A C53 H53B 108.1 . .
C55 C54 P3 113.7(2) . .
C55 C54 H54A 108.8 . .
P3 C54 H54A 108.8 . .
C55 C54 H54B 108.8 . .
P3 C54 H54B 108.8 . .
H54A C54 H54B 107.7 . .
C60 C55 C56 119.2(3) . .
C60 C55 C54 123.8(3) . .
C56 C55 C54 117.0(3) . .
C57 C56 C55 121.3(3) . .
C57 C56 H56 119.3 . .
C55 C56 H56 119.3 . .
C56 C57 C58 119.7(3) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
C57 C58 C59 119.1(3) . .
C57 C58 H58 120.4 . .
C59 C58 H58 120.4 . .
C58 C59 C60 122.1(3) . .
C58 C59 H59 119.0 . .
C60 C59 H59 119.0 . .
C59 C60 C55 118.6(3) . .
C59 C60 C61 121.6(3) . .
C55 C60 C61 119.7(3) . .
C60 C61 P4 118.0(3) . 1_455
C60 C61 H61A 107.8 . .
P4 C61 H61A 107.8 1_455 .
C60 C61 H61B 107.8 . .
P4 C61 H61B 107.8 1_455 .
H61A C61 H61B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.697(2) .
Mo1 O2 1.774(2) .
Mo1 F1 1.847(2) .
Mo1 O4 2.014(2) .
Mo1 O3 2.090(2) .
Mo1 F2 2.1652(19) .
Mo2 O7 1.694(2) .
Mo2 F4 1.796(2) .
Mo2 F3 1.853(2) .
Mo2 O8 2.009(2) .
Mo2 O6 2.066(2) .
Mo2 F2 2.1304(18) .
Mo3 O13 1.713(2) .
Mo3 O12 1.744(2) .
Mo3 F5 1.858(2) .
Mo3 O15 2.006(2) .
Mo3 O14 2.099(2) .
Mo3 F6 2.1305(19) .
Mo4 O17 1.689(2) .
Mo4 O18 1.800(2) .
Mo4 F7 1.840(2) .
Mo4 O16 2.036(2) .
Mo4 O19 2.041(2) .
Mo4 F6 2.1830(19) .
Cu1 N2 1.951(3) .
Cu1 O5 1.992(2) .
Cu1 N3 2.020(3) .
Cu1 N1 2.025(3) .
Cu1 O11 2.094(2) .
Cu2 O9 1.911(2) .
Cu2 N5 1.934(3) .
Cu2 N4 2.035(3) .
Cu2 N6 2.044(3) .
Cu2 O10 2.209(3) .
Cu3 O21 1.907(2) .
Cu3 N8 1.945(3) .
Cu3 N9 2.033(3) .
Cu3 N7 2.043(3) .
Cu3 O22 2.311(3) .
P1 O5 1.514(2) .
P1 O6 1.530(2) .
P1 O4 1.551(2) .
P1 C46 1.803(3) .
P2 O9 1.518(2) .
P2 O3 1.525(2) .
P2 O8 1.531(3) .
P2 C53 1.805(3) 1_655
P3 O21 1.513(2) .
P3 O14 1.535(2) .
P3 O16 1.539(2) .
P3 C54 1.802(3) .
P4 O20 1.499(2) .
P4 O19 1.545(2) .
P4 O15 1.554(2) .
P4 C61 1.809(4) 1_655
O10 H10A 0.835(18) .
O10 H10B 0.811(18) .
O11 H11A 0.8400 .
O22 H22A 0.810(18) .
O22 H22B 0.826(18) .
O90 H90A 0.830(19) .
O90 H90B 0.820(19) .
N1 C1 1.342(4) .
N1 C5 1.361(4) .
N2 C10 1.336(4) .
N2 C6 1.341(4) .
N3 C15 1.344(4) .
N3 C11 1.353(4) .
N4 C30 1.331(4) .
N4 C26 1.358(4) .
N5 C21 1.340(4) .
N5 C25 1.342(4) .
N6 C16 1.339(4) .
N6 C20 1.353(4) .
N7 C31 1.329(5) .
N7 C35 1.364(4) .
N8 C40 1.335(5) .
N8 C36 1.343(4) .
N9 C45 1.338(4) .
N9 C41 1.359(4) .
C1 C2 1.380(5) .
C1 H1 0.9500 .
C2 C3 1.380(5) .
C2 H2 0.9500 .
C3 C4 1.384(5) .
C3 H3 0.9500 .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 C6 1.474(5) .
C6 C7 1.391(5) .
C7 C8 1.383(5) .
C7 H7 0.9500 .
C8 C9 1.398(5) .
C8 H8 0.9500 .
C9 C10 1.384(5) .
C9 H9 0.9500 .
C10 C11 1.484(5) .
C11 C12 1.390(5) .
C12 C13 1.389(5) .
C12 H12 0.9500 .
C13 C14 1.386(5) .
C13 H13 0.9500 .
C14 C15 1.381(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.388(5) .
C16 H16 0.9500 .
C17 C18 1.377(5) .
C17 H17 0.9500 .
C18 C19 1.392(5) .
C18 H18 0.9500 .
C19 C20 1.389(5) .
C19 H19 0.9500 .
C20 C21 1.470(5) .
C21 C22 1.399(5) .
C22 C23 1.394(5) .
C22 H22 0.9500 .
C23 C24 1.388(5) .
C23 H23 0.9500 .
C24 C25 1.386(5) .
C24 H24 0.9500 .
C25 C26 1.483(5) .
C26 C27 1.391(5) .
C27 C28 1.388(5) .
C27 H27 0.9500 .
C28 C29 1.380(5) .
C28 H28 0.9500 .
C29 C30 1.389(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.388(5) .
C31 H31 0.9500 .
C32 C33 1.388(5) .
C32 H32 0.9500 .
C33 C34 1.380(5) .
C33 H33 0.9500 .
C34 C35 1.382(5) .
C34 H34 0.9500 .
C35 C36 1.485(5) .
C36 C37 1.389(5) .
C37 C38 1.384(5) .
C37 H37 0.9500 .
C38 C39 1.390(5) .
C38 H38 0.9500 .
C39 C40 1.395(5) .
C39 H39 0.9500 .
C40 C41 1.485(5) .
C41 C42 1.377(5) .
C42 C43 1.384(5) .
C42 H42 0.9500 .
C43 C44 1.379(5) .
C43 H43 0.9500 .
C44 C45 1.387(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.520(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C52 1.403(5) .
C47 C48 1.403(5) .
C48 C49 1.387(5) .
C48 H48 0.9500 .
C49 C50 1.386(5) .
C49 H49 0.9500 .
C50 C51 1.383(5) .
C50 H50 0.9500 .
C51 C52 1.400(5) .
C51 H51 0.9500 .
C52 C53 1.513(5) .
C53 P2 1.805(3) 1_455
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.508(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C60 1.402(5) .
C55 C56 1.405(5) .
C56 C57 1.386(5) .
C56 H56 0.9500 .
C57 C58 1.391(5) .
C57 H57 0.9500 .
C58 C59 1.392(5) .
C58 H58 0.9500 .
C59 C60 1.393(5) .
C59 H59 0.9500 .
C60 C61 1.530(5) .
C61 P4 1.809(3) 1_455
C61 H61A 0.9900 .
C61 H61B 0.9900 .
