#------------------------------------------------------------------------------
#$Date: 2019-06-20 12:45:31 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/15/1551570.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_1551570
loop_
_publ_author_name
'HANDA, Makoto'
'KAMADA, Hiroshi'
'YOSHIOKA, Daisuke'
'HIROMITSU, Ichiro'
'KASUGA, Kuninobu'
'MIKURIYA, Masahiro'
_publ_section_title
;
 Crystal Structure of a Supramolecular Complex Built up from
 Molybdenum(II) Trifluoroacetate and Copper(II) Schiff-Base Components,
 [{CuLt-Bu}₂{Mo₂(O₂CCF₃)₄}₃(H₂O)₂]ₙ,
 H₂Lt-Bu =
 2,3-bis((5-tert-butyl-2-hydroxybenzylidene)amino)-2,3-butenedinitrile
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              59
_journal_paper_doi               10.2116/xraystruct.34.59
_journal_volume                  34
_journal_year                    2018
_chemical_formula_sum            'C38 H28 Cu F18 Mo3 N4 O15'
_chemical_formula_weight         1474.00
_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-2014/7
_cell_angle_alpha                106.8710(10)
_cell_angle_beta                 98.131(2)
_cell_angle_gamma                109.6800(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1206(12)
_cell_length_b                   14.9911(14)
_cell_length_c                   16.8782(16)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6490
_cell_measurement_theta_min      2.2505
_cell_volume                     2664.2(4)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17261
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       plate
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0494
_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)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6671
_reflns_number_total             12270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            34_59_1.txt
_cod_data_source_block           MoCusalm_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_database_code               1551570
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.931
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.43690(4) 0.81386(3) 0.77511(3) 0.04141(13) Uani 1 1 d . . . . .
Mo2 Mo 0.50081(4) 0.95983(3) 0.87005(3) 0.04407(13) Uani 1 1 d . . . . .
Mo3 Mo 0.08183(4) 0.49566(3) 0.52550(3) 0.04908(14) Uani 1 1 d . . . . .
Cu1 Cu 0.28616(5) 0.38577(4) 0.51568(4) 0.04172(16) Uani 1 1 d . . . . .
F1 F 0.1012(6) 0.9490(7) 0.7839(6) 0.248(6) Uani 1 1 d . . . . .
F2 F 0.0732(5) 0.8425(5) 0.6648(5) 0.180(3) Uani 1 1 d . . . . .
F3 F 0.1855(7) 0.9959(6) 0.6982(6) 0.233(5) Uani 1 1 d . . . . .
F4A F 0.398(3) 0.788(2) 1.0639(17) 0.197(14) Uani 0.64(2) 1 d . . P A 1
F5A F 0.242(2) 0.7955(17) 1.0180(17) 0.224(11) Uani 0.64(2) 1 d . . P A 1
F6A F 0.265(2) 0.6631(12) 0.9629(11) 0.155(12) Uani 0.64(2) 1 d . . P A 1
F4B F 0.215(3) 0.687(3) 0.966(2) 0.137(16) Uani 0.36(2) 1 d . . P A 2
F5B F 0.351(6) 0.8053(18) 1.0646(17) 0.20(3) Uani 0.36(2) 1 d . . P A 2
F6B F 0.395(3) 0.683(2) 0.9928(16) 0.144(12) Uani 0.36(2) 1 d . . P A 2
F7 F 0.8694(5) 0.9333(5) 0.9733(5) 0.207(4) Uani 1 1 d . . . . .
F8 F 0.7465(7) 0.8241(7) 0.9973(5) 0.207(4) Uani 1 1 d . . . . .
F9 F 0.8034(5) 0.7850(4) 0.8881(3) 0.160(3) Uani 1 1 d . . . . .
F10 F 0.7011(5) 1.0920(4) 0.6797(3) 0.182(3) Uani 1 1 d . . . . .
F11 F 0.6089(5) 0.9522(4) 0.5803(3) 0.1355(19) Uani 1 1 d . . . . .
F12 F 0.5218(6) 1.0465(4) 0.6178(4) 0.149(2) Uani 1 1 d . . . . .
F13 F 0.1497(5) 0.8316(4) 0.4754(6) 0.201(4) Uani 1 1 d . . . . .
F14 F 0.3079(5) 0.8186(4) 0.5171(5) 0.194(4) Uani 1 1 d . . . . .
F15 F 0.2098(8) 0.7512(6) 0.3963(5) 0.228(4) Uani 1 1 d . . . . .
F16 F -0.0858(4) 0.3064(5) 0.1959(3) 0.174(3) Uani 1 1 d . . . . .
F17 F 0.0789(6) 0.3057(6) 0.2444(3) 0.183(3) Uani 1 1 d . . . . .
F18 F 0.0742(7) 0.4301(6) 0.2262(4) 0.207(4) Uani 1 1 d . . . . .
O1 O 0.2733(3) 0.8254(3) 0.7245(3) 0.0632(11) Uani 1 1 d . . . . .
O2 O 0.3422(4) 0.9793(3) 0.8268(3) 0.0661(11) Uani 1 1 d . . . . .
O3 O 0.3567(3) 0.7429(2) 0.8559(2) 0.0531(9) Uani 1 1 d . . . . .
O4 O 0.4260(3) 0.8962(2) 0.9586(2) 0.0540(9) Uani 1 1 d . . . . .
O5 O 0.5956(3) 0.7950(2) 0.8252(2) 0.0479(9) Uani 1 1 d . . . . .
O6 O 0.6621(3) 0.9515(2) 0.9240(2) 0.0497(9) Uani 1 1 d . . . . .
O7 O 0.5090(3) 0.8738(2) 0.6863(2) 0.0503(9) Uani 1 1 d . . . . .
O8 O 0.5755(3) 1.0289(2) 0.7872(2) 0.0538(9) Uani 1 1 d . . . . .
O9 O 0.3969(4) 0.6549(3) 0.6674(3) 0.0584(12) Uani 1 1 d . . . . .
H9A H 0.355(6) 0.597(5) 0.662(5) 0.10(3) Uiso 1 1 d . . . . .
H9B H 0.401(4) 0.645(4) 0.625(3) 0.032(17) Uiso 1 1 d . . . . .
O10 O 0.1883(3) 0.6344(2) 0.5168(2) 0.0560(10) Uani 1 1 d . . . . .
O11 O 0.0147(3) 0.6443(3) 0.4641(3) 0.0612(11) Uani 1 1 d . . . . .
O12 O 0.0918(3) 0.4186(3) 0.4018(2) 0.0611(10) Uani 1 1 d . . . . .
O13 O -0.0811(3) 0.4279(3) 0.3481(2) 0.0572(10) Uani 1 1 d . . . . .
O14 O 0.3647(3) 0.5134(2) 0.5056(2) 0.0473(9) Uani 1 1 d . . . . .
O15 O 0.2561(3) 0.4535(2) 0.6198(2) 0.0499(9) Uani 1 1 d . . . . .
N1 N 0.2900(4) 0.3095(3) 0.4019(3) 0.0429(10) Uani 1 1 d . . . . .
N2 N 0.2050(5) 0.0747(4) 0.2362(4) 0.0785(16) Uani 1 1 d . . . . .
N3 N 0.0648(5) -0.0113(3) 0.4192(3) 0.0797(17) Uani 1 1 d . . . . .
N4 N 0.2002(3) 0.2520(3) 0.5200(3) 0.0396(9) Uani 1 1 d . . . . .
C1 C 0.2660(6) 0.9075(5) 0.7638(5) 0.0727(18) Uani 1 1 d . . . . .
C2 C 0.1498(10) 0.9214(9) 0.7265(9) 0.131(4) Uani 1 1 d . . . . .
C3 C 0.3707(6) 0.8009(4) 0.9301(4) 0.0612(16) Uani 1 1 d . . . . .
C4A C 0.309(2) 0.7587(15) 0.9912(12) 0.068(5) Uani 0.64(2) 1 d . . P A 1
C4B C 0.353(4) 0.738(2) 0.998(2) 0.060(8) Uani 0.36(2) 1 d . . P A 2
C5 C 0.6700(5) 0.8676(4) 0.8899(4) 0.0558(14) Uani 1 1 d . . . . .
C6 C 0.7767(9) 0.8535(7) 0.9345(6) 0.103(3) Uani 1 1 d . . . . .
C7 C 0.5596(5) 0.9698(4) 0.7131(4) 0.0531(14) Uani 1 1 d . . . . .
C8 C 0.6005(8) 1.0164(5) 0.6472(5) 0.083(2) Uani 1 1 d . . . . .
C9 C 0.1284(6) 0.6770(4) 0.4855(4) 0.0597(15) Uani 1 1 d . . . . .
C10 C 0.2019(8) 0.7728(6) 0.4740(7) 0.097(3) Uani 1 1 d . . . . .
C11 C 0.0085(5) 0.4047(4) 0.3410(4) 0.0664(17) Uani 1 1 d . . . . .
C12 C 0.0174(7) 0.3594(8) 0.2510(5) 0.097(3) Uani 1 1 d . . . . .
C13 C 0.3912(4) 0.5287(4) 0.4378(4) 0.0477(13) Uani 1 1 d . . . . .
C14 C 0.3776(4) 0.4518(4) 0.3595(3) 0.0453(12) Uani 1 1 d . . . . .
C15 C 0.4047(5) 0.4788(4) 0.2890(3) 0.0530(14) Uani 1 1 d . . . . .
H15 H 0.3964 0.4274 0.2389 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4424(5) 0.5758(5) 0.2899(4) 0.0563(15) Uani 1 1 d . . . . .
C17 C 0.4610(5) 0.6506(4) 0.3688(4) 0.0637(16) Uani 1 1 d . . . . .
H17 H 0.4903 0.7182 0.3732 0.076 Uiso 1 1 calc R U . . .
C18 C 0.4386(5) 0.6297(4) 0.4391(4) 0.0582(15) Uani 1 1 d . . . . .
H18 H 0.4548 0.6833 0.4899 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4505(5) 0.6005(5) 0.2075(4) 0.0666(17) Uani 1 1 d . . . . .
C20 C 0.4672(9) 0.5187(7) 0.1387(5) 0.138(4) Uani 1 1 d . . . . .
H20A H 0.4702 0.5361 0.0884 0.207 Uiso 1 1 calc R U . . .
H20B H 0.4003 0.4548 0.1245 0.207 Uiso 1 1 calc R U . . .
H20C H 0.5418 0.5134 0.1597 0.207 Uiso 1 1 calc R U . . .
C21 C 0.5550(7) 0.7011(6) 0.2258(5) 0.124(3) Uani 1 1 d . . . . .
H21A H 0.5659 0.7088 0.1725 0.186 Uiso 1 1 calc R U . . .
H21B H 0.6281 0.7023 0.2575 0.186 Uiso 1 1 calc R U . . .
H21C H 0.5370 0.7559 0.2589 0.186 Uiso 1 1 calc R U . . .
C22 C 0.3324(6) 0.6069(7) 0.1733(5) 0.126(3) Uani 1 1 d . . . . .
H22A H 0.3313 0.6156 0.1190 0.189 Uiso 1 1 calc R U . . .
H22B H 0.3252 0.6638 0.2132 0.189 Uiso 1 1 calc R U . . .
H22C H 0.2655 0.5455 0.1658 0.189 Uiso 1 1 calc R U . . .
C23 C 0.3304(4) 0.3473(4) 0.3466(4) 0.0487(13) Uani 1 1 d . . . . .
H23 H 0.3281 0.3021 0.2946 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2343(4) 0.2048(3) 0.3829(3) 0.0454(12) Uani 1 1 d . . . . .
C25 C 0.2186(5) 0.1327(4) 0.3010(4) 0.0564(15) Uani 1 1 d . . . . .
C26 C 0.1872(5) 0.1755(3) 0.4438(3) 0.0476(13) Uani 1 1 d . . . . .
C27 C 0.1198(5) 0.0702(4) 0.4302(4) 0.0567(15) Uani 1 1 d . . . . .
C28 C 0.1540(4) 0.2322(4) 0.5811(3) 0.0460(13) Uani 1 1 d . . . . .
H28 H 0.1140 0.1643 0.5738 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2127(4) 0.4121(3) 0.6741(3) 0.0446(12) Uani 1 1 d . . . . .
C30 C 0.1603(4) 0.3060(3) 0.6574(3) 0.0410(12) Uani 1 1 d . . . . .
C31 C 0.1101(5) 0.2712(4) 0.7193(3) 0.0487(13) Uani 1 1 d . . . . .
H31 H 0.0754 0.2015 0.7068 0.058 Uiso 1 1 calc R U . . .
C32 C 0.1098(5) 0.3335(4) 0.7955(3) 0.0483(13) Uani 1 1 d . . . . .
C33 C 0.1630(5) 0.4386(4) 0.8102(3) 0.0578(15) Uani 1 1 d . . . . .
H33 H 0.1653 0.4843 0.8619 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2108(5) 0.4764(4) 0.7534(3) 0.0531(14) Uani 1 1 d . . . . .
H34 H 0.2431 0.5463 0.7668 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0534(6) 0.2974(5) 0.8606(4) 0.0706(18) Uani 1 1 d . . . . .
C36 C -0.0566(9) 0.3268(7) 0.8674(6) 0.157(4) Uani 1 1 d . . . . .
H36A H -0.0996 0.2965 0.9028 0.236 Uiso 1 1 calc R U . . .
H36B H -0.1100 0.3028 0.8111 0.236 Uiso 1 1 calc R U . . .
H36C H -0.0284 0.3994 0.8925 0.236 Uiso 1 1 calc R U . . .
C37 C 0.1432(8) 0.3489(6) 0.9486(5) 0.129(3) Uani 1 1 d . . . . .
H37A H 0.1068 0.3233 0.9887 0.194 Uiso 1 1 calc R U . . .
H37B H 0.1651 0.4210 0.9672 0.194 Uiso 1 1 calc R U . . .
H37C H 0.2147 0.3352 0.9456 0.194 Uiso 1 1 calc R U . . .
C38 C 0.0108(8) 0.1838(5) 0.8383(5) 0.121(3) Uani 1 1 d . . . . .
H38A H -0.0210 0.1659 0.8831 0.182 Uiso 1 1 calc R U . . .
H38B H 0.0779 0.1644 0.8327 0.182 Uiso 1 1 calc R U . . .
H38C H -0.0517 0.1491 0.7851 0.182 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'
F F 0.0171 0.0103 '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'
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
Mo2 Mo1 O7 91.77(9) . .
Mo2 Mo1 O3 92.60(9) . .
O7 Mo1 O3 175.49(13) . .
Mo2 Mo1 O1 91.34(10) . .
O7 Mo1 O1 87.01(14) . .
O3 Mo1 O1 91.81(15) . .
Mo2 Mo1 O5 90.66(9) . .
O7 Mo1 O5 94.87(13) . .
O3 Mo1 O5 86.16(14) . .
O1 Mo1 O5 177.21(14) . .
Mo2 Mo1 O9 171.05(12) . .
O7 Mo1 O9 83.49(16) . .
O3 Mo1 O9 92.31(16) . .
O1 Mo1 O9 95.98(15) . .
O5 Mo1 O9 82.21(14) . .
O6 Mo2 O8 94.33(14) . .
O6 Mo2 O2 174.64(15) . .
O8 Mo2 O2 87.18(15) . .
O6 Mo2 Mo1 92.97(9) . .
O8 Mo2 Mo1 91.85(10) . .
O2 Mo2 Mo1 92.12(11) . .
O6 Mo2 O4 86.06(14) . .
O8 Mo2 O4 177.36(13) . .
O2 Mo2 O4 92.20(15) . .
Mo1 Mo2 O4 90.74(9) . .
O11 Mo3 O10 176.50(13) 2_566 .
O11 Mo3 Mo3 91.00(10) 2_566 2_566
O10 Mo3 Mo3 92.45(9) . 2_566
O11 Mo3 O13 89.75(15) 2_566 2_566
O10 Mo3 O13 90.76(14) . 2_566
Mo3 Mo3 O13 91.30(10) 2_566 2_566
O11 Mo3 O12 90.23(15) 2_566 .
O10 Mo3 O12 89.06(15) . .
Mo3 Mo3 O12 91.93(10) 2_566 .
O13 Mo3 O12 176.77(14) 2_566 .
O14 Cu1 O15 89.47(14) . .
O14 Cu1 N1 93.23(16) . .
O15 Cu1 N1 171.12(16) . .
O14 Cu1 N4 177.06(15) . .
O15 Cu1 N4 92.35(15) . .
N1 Cu1 N4 84.63(17) . .
C1 O1 Mo1 114.2(4) . .
C1 O2 Mo2 115.3(4) . .
C3 O3 Mo1 115.8(3) . .
C3 O4 Mo2 115.6(3) . .
C5 O5 Mo1 115.6(3) . .
C5 O6 Mo2 114.8(3) . .
C7 O7 Mo1 114.9(3) . .
C7 O8 Mo2 115.6(3) . .
Mo1 O9 H9A 131(5) . .
Mo1 O9 H9B 128(4) . .
H9A O9 H9B 98(6) . .
C9 O10 Mo3 114.9(4) . .
C9 O11 Mo3 116.9(3) . 2_566
C11 O12 Mo3 115.3(4) . .
C11 O13 Mo3 115.9(4) . 2_566
C13 O14 Cu1 126.8(3) . .
C29 O15 Cu1 126.4(3) . .
C23 N1 C24 122.4(4) . .
C23 N1 Cu1 126.3(3) . .
C24 N1 Cu1 111.1(3) . .
C28 N4 C26 122.4(4) . .
C28 N4 Cu1 127.2(3) . .
C26 N4 Cu1 110.3(3) . .
O2 C1 O1 127.0(6) . .
O2 C1 C2 116.9(7) . .
O1 C1 C2 116.1(7) . .
F1 C2 F2 110.7(12) . .
F1 C2 F3 106.1(10) . .
F2 C2 F3 108.6(12) . .
F1 C2 C1 111.1(11) . .
F2 C2 C1 113.0(8) . .
F3 C2 C1 107.0(10) . .
O3 C3 O4 125.3(5) . .
O3 C3 C4A 120.0(8) . .
O4 C3 C4A 114.4(9) . .
O3 C3 C4B 111.2(10) . .
O4 C3 C4B 120.2(11) . .
F5A C4A F6A 115(2) . .
F5A C4A F4A 102(2) . .
F6A C4A F4A 105(2) . .
F5A C4A C3 115.4(16) . .
F6A C4A C3 111.6(16) . .
F4A C4A C3 106(2) . .
F6B C4B F5B 130(5) . .
F6B C4B F4B 112(3) . .
F5B C4B F4B 93(4) . .
F6B C4B C3 118(2) . .
F5B C4B C3 101(3) . .
F4B C4B C3 96(3) . .
O5 C5 O6 125.8(5) . .
O5 C5 C6 117.9(6) . .
O6 C5 C6 116.2(5) . .
F7 C6 F9 110.7(10) . .
F7 C6 F8 102.3(8) . .
F9 C6 F8 105.6(9) . .
F7 C6 C5 114.9(8) . .
F9 C6 C5 114.7(7) . .
F8 C6 C5 107.3(8) . .
O8 C7 O7 125.7(5) . .
O8 C7 C8 117.9(5) . .
O7 C7 C8 116.4(6) . .
F10 C8 F12 107.8(7) . .
F10 C8 F11 108.4(8) . .
F12 C8 F11 105.0(7) . .
F10 C8 C7 111.9(6) . .
F12 C8 C7 110.1(7) . .
F11 C8 C7 113.3(6) . .
O11 C9 O10 124.7(5) . .
O11 C9 C10 119.3(6) . .
O10 C9 C10 116.0(6) . .
F14 C10 F13 111.3(8) . .
F14 C10 F15 103.9(10) . .
F13 C10 F15 99.2(7) . .
F14 C10 C9 117.3(6) . .
F13 C10 C9 114.0(8) . .
F15 C10 C9 108.9(8) . .
O12 C11 O13 125.5(6) . .
O12 C11 C12 117.6(6) . .
O13 C11 C12 116.8(6) . .
F17 C12 F18 103.8(7) . .
F17 C12 F16 107.8(9) . .
F18 C12 F16 107.1(9) . .
F17 C12 C11 114.2(8) . .
F18 C12 C11 109.8(8) . .
F16 C12 C11 113.6(6) . .
O14 C13 C18 119.2(5) . .
O14 C13 C14 125.5(5) . .
C18 C13 C14 115.3(5) . .
C15 C14 C23 117.3(5) . .
C15 C14 C13 119.6(5) . .
C23 C14 C13 123.0(5) . .
C16 C15 C14 124.0(5) . .
C16 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
C15 C16 C17 115.3(5) . .
C15 C16 C19 122.5(6) . .
C17 C16 C19 121.9(5) . .
C18 C17 C16 123.4(5) . .
C18 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C17 C18 C13 122.2(6) . .
C17 C18 H18 118.9 . .
C13 C18 H18 118.9 . .
C22 C19 C20 108.5(6) . .
C22 C19 C21 109.1(6) . .
C20 C19 C21 108.0(6) . .
C22 C19 C16 107.4(5) . .
C20 C19 C16 112.1(5) . .
C21 C19 C16 111.6(5) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 C14 124.8(5) . .
N1 C23 H23 117.6 . .
C14 C23 H23 117.6 . .
C26 C24 N1 116.5(5) . .
C26 C24 C25 121.6(5) . .
N1 C24 C25 121.8(5) . .
N2 C25 C24 179.2(6) . .
C24 C26 N4 117.5(4) . .
C24 C26 C27 122.2(5) . .
N4 C26 C27 120.2(5) . .
N3 C27 C26 178.2(6) . .
N4 C28 C30 124.8(4) . .
N4 C28 H28 117.6 . .
C30 C28 H28 117.6 . .
O15 C29 C34 118.6(4) . .
O15 C29 C30 125.1(5) . .
C34 C29 C30 116.2(5) . .
C28 C30 C31 117.5(4) . .
C28 C30 C29 123.1(5) . .
C31 C30 C29 119.5(5) . .
C32 C31 C30 123.9(5) . .
C32 C31 H31 118.1 . .
C30 C31 H31 118.1 . .
C31 C32 C33 115.2(5) . .
C31 C32 C35 124.4(5) . .
C33 C32 C35 120.4(5) . .
C34 C33 C32 123.7(5) . .
C34 C33 H33 118.1 . .
C32 C33 H33 118.1 . .
C33 C34 C29 121.6(5) . .
C33 C34 H34 119.2 . .
C29 C34 H34 119.2 . .
C32 C35 C38 113.3(5) . .
C32 C35 C37 110.7(6) . .
C38 C35 C37 107.6(6) . .
C32 C35 C36 108.8(5) . .
C38 C35 C36 108.7(7) . .
C37 C35 C36 107.6(7) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.1044(6) .
Mo1 O7 2.108(3) .
Mo1 O3 2.111(3) .
Mo1 O1 2.128(4) .
Mo1 O5 2.131(3) .
Mo1 O9 2.383(4) .
Mo2 O6 2.096(3) .
Mo2 O8 2.101(3) .
Mo2 O2 2.102(4) .
Mo2 O4 2.144(3) .
Mo3 O11 2.103(3) 2_566
Mo3 O10 2.105(3) .
Mo3 Mo3 2.1091(9) 2_566
Mo3 O13 2.111(4) 2_566
Mo3 O12 2.116(4) .
Cu1 O14 1.898(3) .
Cu1 O15 1.910(3) .
Cu1 N1 1.946(4) .
Cu1 N4 1.953(4) .
F1 C2 1.244(15) .
F2 C2 1.272(11) .
F3 C2 1.305(14) .
F4A C4A 1.36(3) .
F5A C4A 1.19(2) .
F6A C4A 1.26(3) .
F4B C4B 1.52(5) .
F5B C4B 1.29(5) .
F6B C4B 1.09(3) .
F7 C6 1.246(10) .
F8 C6 1.312(11) .
F9 C6 1.265(9) .
F10 C8 1.262(8) .
F11 C8 1.296(8) .
F12 C8 1.283(9) .
F13 C10 1.243(9) .
F14 C10 1.225(8) .
F15 C10 1.282(11) .
F16 C12 1.278(8) .
F17 C12 1.262(9) .
F18 C12 1.272(10) .
O1 C1 1.257(7) .
O2 C1 1.237(7) .
O3 C3 1.249(6) .
O4 C3 1.260(5) .
O5 C5 1.249(6) .
O6 C5 1.265(6) .
O7 C7 1.265(6) .
O8 C7 1.249(6) .
O9 H9A 0.81(6) .
O9 H9B 0.71(5) .
O10 C9 1.271(6) .
O11 C9 1.253(6) .
O11 Mo3 2.103(3) 2_566
O12 C11 1.248(7) .
O13 C11 1.258(7) .
O13 Mo3 2.111(4) 2_566
O14 C13 1.292(6) .
O15 C29 1.323(6) .
N1 C23 1.295(6) .
N1 C24 1.399(6) .
N2 C25 1.131(6) .
N3 C27 1.121(6) .
N4 C28 1.301(6) .
N4 C26 1.400(6) .
C1 C2 1.564(10) .
C3 C4A 1.520(19) .
C3 C4B 1.67(3) .
C5 C6 1.511(9) .
C7 C8 1.531(8) .
C9 C10 1.498(8) .
C11 C12 1.509(9) .
C13 C18 1.420(7) .
C13 C14 1.425(7) .
C14 C15 1.410(7) .
C14 C23 1.412(6) .
C15 C16 1.365(7) .
C15 H15 0.9300 .
C16 C17 1.400(8) .
C16 C19 1.548(8) .
C17 C18 1.351(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C22 1.511(8) .
C19 C20 1.518(9) .
C19 C21 1.519(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23 0.9300 .
C24 C26 1.354(7) .
C24 C25 1.427(7) .
C26 C27 1.443(7) .
C28 C30 1.406(6) .
C28 H28 0.9300 .
C29 C34 1.412(7) .
C29 C30 1.421(6) .
C30 C31 1.420(7) .
C31 C32 1.353(7) .
C31 H31 0.9300 .
C32 C33 1.415(7) .
C32 C35 1.509(8) .
C33 C34 1.351(7) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C38 1.513(8) .
C35 C37 1.516(9) .
C35 C36 1.547(10) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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
O9 H9B O14 0.71(5) 2.23(5) 2.809(6) 139(5)
O9 H9A O15 0.81(6) 1.92(7) 2.722(5) 167(7)
