#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:31:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/70/7047046.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_7047046
loop_
_publ_author_name
'Tang, Hong An'
'Zhang, Miao Miao'
'Gong, Yun'
'Lin, Jian Hua'
_publ_section_title
;
 Coordination polymer-based supercapacitors with matched energy levels:
 enhanced capacity under visible light illumination in the presence of
 methanol.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11146
_journal_page_last               11157
_journal_paper_doi               10.1039/c8dt02166j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H53 Cu4 Mo12 N8 O69 P'
_chemical_formula_weight         3282.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.871(2)
_cell_angle_beta                 90.9470(10)
_cell_angle_gamma                94.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8917(12)
_cell_length_b                   15.0489(14)
_cell_length_c                   20.4115(17)
_cell_measurement_reflns_used    4310
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.180
_cell_measurement_theta_min      2.408
_cell_volume                     4526.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22986
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' '
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         15677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0664
_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)+(0.0825P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                8411
_reflns_number_total             15677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02166j2.cif
_cod_data_source_block           140719a
_cod_depositor_comments
'Adding full bibliography for 7047046--7047047.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7047046
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59600(10) 0.77726(10) 0.23882(7) 0.0328(4) Uani 1 1 d . . .
Cu2 Cu 0.98650(9) 0.97563(10) 0.16155(7) 0.0302(4) Uani 1 1 d . . .
Cu3 Cu 0.75558(11) 0.82407(11) 0.56389(8) 0.0428(4) Uani 1 1 d . . .
Cu4 Cu 0.86465(11) 0.65758(11) -0.04635(8) 0.0383(4) Uani 1 1 d . . .
Mo1 Mo 0.63897(8) 0.04290(7) 0.25106(6) 0.0408(3) Uani 1 1 d . . .
Mo2 Mo 0.48103(8) 0.08876(7) 0.13629(5) 0.0360(3) Uani 1 1 d . . .
Mo3 Mo 0.44814(8) 0.32070(8) 0.11411(6) 0.0413(3) Uani 1 1 d . . .
Mo4 Mo 0.58766(8) 0.49506(8) 0.19805(6) 0.0404(3) Uani 1 1 d . . .
Mo5 Mo 0.75357(8) 0.44508(8) 0.31889(6) 0.0423(3) Uani 1 1 d . . .
Mo6 Mo 0.78680(8) 0.22409(8) 0.33992(6) 0.0389(3) Uani 1 1 d . . .
Mo7 Mo 0.44692(8) 0.14433(8) 0.30340(6) 0.0413(3) Uani 1 1 d . . .
Mo8 Mo 0.42684(8) 0.37854(8) 0.28167(7) 0.0491(4) Uani 1 1 d . . .
Mo9 Mo 0.59398(8) 0.31823(8) 0.39773(6) 0.0386(3) Uani 1 1 d . . .
Mo10 Mo 0.80990(8) 0.16471(8) 0.16421(6) 0.0397(3) Uani 1 1 d . . .
Mo11 Mo 0.64940(8) 0.21968(9) 0.05321(5) 0.0427(3) Uani 1 1 d . . .
Mo12 Mo 0.78919(8) 0.38828(8) 0.14310(6) 0.0420(3) Uani 1 1 d . . .
N1 N 0.6139(7) 0.7946(7) 0.1452(5) 0.033(2) Uani 1 1 d . . .
N2 N 0.7249(6) 0.7517(6) 0.2350(5) 0.030(2) Uani 1 1 d . . .
N3 N 0.6614(6) 0.7312(7) 0.5249(5) 0.031(2) Uani 1 1 d . . .
N4 N 0.6978(7) 0.8960(7) 0.5028(5) 0.036(3) Uani 1 1 d . . .
N5 N 0.9505(6) 0.9967(6) 0.2555(5) 0.029(2) Uani 1 1 d . . .
N6 N 1.0901(6) 1.0596(7) 0.1989(5) 0.030(2) Uani 1 1 d . . .
N7 N 0.8804(7) 0.6205(7) -0.1420(5) 0.040(3) Uani 1 1 d . . .
N8 N 0.7845(7) 0.5458(7) -0.0564(5) 0.039(3) Uani 1 1 d . . .
O1 O 0.5688(6) 0.1764(6) 0.2254(4) 0.047(2) Uani 1 1 d . . .
O2 O 0.5502(6) 0.3354(6) 0.2078(4) 0.048(2) Uani 1 1 d . . .
O3 O 0.6656(6) 0.2998(6) 0.2898(4) 0.047(2) Uani 1 1 d . . .
O4 O 0.6864(6) 0.2620(6) 0.1682(4) 0.049(2) Uani 1 1 d . . .
O5 O 0.5585(6) 0.0158(6) 0.1743(4) 0.051(3) Uani 1 1 d . . .
O6 O 0.4299(5) 0.1978(6) 0.1226(4) 0.041(2) Uani 1 1 d . . .
O7 O 0.5061(6) 0.4425(6) 0.1279(5) 0.053(3) Uani 1 1 d . . .
O8 O 0.6612(6) 0.4967(6) 0.2753(4) 0.049(2) Uani 1 1 d . . .
O9 O 0.8192(6) 0.3469(6) 0.3434(4) 0.043(2) Uani 1 1 d . . .
O10 O 0.7093(6) 0.1157(6) 0.3141(5) 0.052(3) Uani 1 1 d . . .
O11 O 0.5354(6) 0.0551(6) 0.2998(4) 0.051(3) Uani 1 1 d . . .
O12 O 0.4120(6) 0.0903(6) 0.2156(4) 0.047(2) Uani 1 1 d . . .
O13 O 0.3823(6) 0.3500(6) 0.1889(5) 0.057(3) Uani 1 1 d . . .
O14 O 0.4859(6) 0.4816(6) 0.2558(5) 0.053(3) Uani 1 1 d . . .
O15 O 0.6758(6) 0.4215(6) 0.3860(4) 0.042(2) Uani 1 1 d . . .
O16 O 0.6972(6) 0.2535(6) 0.4025(4) 0.045(2) Uani 1 1 d . . .
O17 O 0.4071(6) 0.2504(6) 0.2843(5) 0.054(3) Uani 1 1 d . . .
O18 O 0.5068(6) 0.3788(6) 0.3547(5) 0.055(3) Uani 1 1 d . . .
O19 O 0.5231(6) 0.2121(6) 0.3706(5) 0.050(2) Uani 1 1 d . . .
O20 O 0.7299(6) 0.0745(6) 0.1893(4) 0.048(2) Uani 1 1 d . . .
O21 O 0.5718(5) 0.1233(6) 0.0797(4) 0.041(2) Uani 1 1 d . . .
O22 O 0.5521(6) 0.2899(6) 0.0641(4) 0.046(2) Uani 1 1 d . . .
O23 O 0.6852(6) 0.4578(6) 0.1491(4) 0.046(2) Uani 1 1 d . . .
O24 O 0.8048(6) 0.4212(6) 0.2329(4) 0.047(2) Uani 1 1 d . . .
O25 O 0.8336(6) 0.2044(6) 0.2541(4) 0.050(3) Uani 1 1 d . . .
O26 O 0.7511(6) 0.1565(6) 0.0794(5) 0.054(3) Uani 1 1 d . . .
O27 O 0.7326(6) 0.3233(6) 0.0625(5) 0.052(3) Uani 1 1 d . . .
O28 O 0.8528(6) 0.2869(6) 0.1469(5) 0.053(3) Uani 1 1 d . . .
O29 O 0.6624(6) -0.0599(6) 0.2630(4) 0.045(2) Uani 1 1 d . . .
O30 O 0.4173(7) 0.0139(7) 0.0880(5) 0.064(3) Uani 1 1 d . . .
O31 O 0.3725(7) 0.3308(7) 0.0553(5) 0.065(3) Uani 1 1 d . . .
O32 O 0.5854(6) 0.6024(6) 0.1882(4) 0.047(2) Uani 1 1 d . . .
O33 O 0.8188(7) 0.5329(7) 0.3547(5) 0.064(3) Uani 1 1 d . . .
O34 O 0.8613(6) 0.1884(7) 0.3890(5) 0.060(3) Uani 1 1 d . . .
O35 O 0.3667(6) 0.0994(6) 0.3476(4) 0.046(2) Uani 1 1 d . . .
O36 O 0.3362(6) 0.4168(6) 0.3157(5) 0.052(3) Uani 1 1 d . . .
O37 O 0.5710(7) 0.3429(7) 0.4766(4) 0.059(3) Uani 1 1 d . . .
O38 O 0.9015(6) 0.1126(6) 0.1414(4) 0.043(2) Uani 1 1 d . . .
O39 O 0.6517(6) 0.1948(7) -0.0286(4) 0.056(3) Uani 1 1 d . . .
O40 O 0.8644(6) 0.4567(6) 0.1106(4) 0.051(3) Uani 1 1 d . . .
O41 O 0.8706(5) 0.9091(5) 0.1357(4) 0.034(2) Uani 1 1 d . . .
O42 O 0.8562(5) 0.9164(6) 0.0262(4) 0.037(2) Uani 1 1 d . . .
O43 O 0.8273(6) 0.6903(6) 0.0426(4) 0.036(2) Uani 1 1 d . . .
O44 O 0.9634(6) 0.7223(7) 0.0868(4) 0.050(3) Uani 1 1 d . . .
O45 O 0.5965(6) 0.7644(6) 0.3311(4) 0.039(2) Uani 1 1 d . . .
O46 O 0.4776(7) 0.6639(6) 0.3325(4) 0.054(3) Uani 1 1 d . . .
O47 O 0.4326(6) 0.8116(7) 0.4500(5) 0.055(3) Uani 1 1 d . . .
O48 O 0.4363(7) 0.8991(7) 0.3682(5) 0.060(3) Uani 1 1 d . . .
O49 O 0.8397(6) 0.9201(6) 0.6049(4) 0.045(2) Uani 1 1 d . . .
O50 O 0.9425(7) 0.8935(7) 0.5285(5) 0.058(3) Uani 1 1 d . . .
O51 O 0.8146(6) 0.7412(6) 0.6125(4) 0.051(3) Uani 1 1 d . . .
O52 O 0.9573(7) 0.7437(7) 0.6423(4) 0.053(3) Uani 1 1 d . . .
O53 O 0.8972(8) 0.3551(7) -0.2894(5) 0.072(3) Uani 1 1 d . . .
O54 O 0.8579(8) 0.3363(7) -0.1873(5) 0.067(3) Uani 1 1 d . . .
O55 O 0.7140(7) 0.4347(8) -0.2550(5) 0.068(3) Uani 1 1 d . A .
O56 O 0.603(3) 0.350(2) -0.2112(9) 0.065(12) Uani 0.57(6) 1 d P A 1
O56' O 0.665(3) 0.308(3) -0.2142(12) 0.066(16) Uani 0.43(6) 1 d P A 2
O57 O 0.4775(6) 0.8262(7) 0.2421(4) 0.059(3) Uani 1 1 d . . .
H57B H 0.4544 0.8280 0.2800 0.071 Uiso 1 1 d R . .
H57C H 0.4404 0.8002 0.2125 0.071 Uiso 1 1 d R . .
O58 O 1.0609(6) 0.8517(6) 0.1737(4) 0.051(3) Uani 1 1 d . . .
H58B H 1.0322 0.8051 0.1537 0.062 Uiso 1 1 d R . .
H58C H 1.0661 0.8451 0.2144 0.062 Uiso 1 1 d R . .
O59 O 1.0227(5) 0.9763(6) 0.0697(4) 0.039(2) Uani 1 1 d . . .
H59B H 0.9776 0.9562 0.0448 0.046 Uiso 1 1 d R . .
H59C H 1.0634 0.9401 0.0625 0.046 Uiso 1 1 d R . .
O60 O 0.9232(6) 0.7797(6) -0.0525(4) 0.049(3) Uani 1 1 d . . .
H60B H 0.9772 0.7829 -0.0378 0.059 Uiso 1 1 d R . .
H60C H 0.8952 0.8184 -0.0288 0.059 Uiso 1 1 d R . .
O61 O 0.9911(6) 0.5967(7) -0.0211(4) 0.057(3) Uani 1 1 d . . .
H61C H 1.0320 0.5927 -0.0496 0.068 Uiso 1 1 d R . .
H61D H 0.9866 0.5480 -0.0038 0.068 Uiso 1 1 d R . .
O62 O 0.8409(7) 0.7503(8) 0.4463(5) 0.079(3) Uani 1 1 d . . .
H62B H 0.8748 0.7488 0.4813 0.094 Uiso 1 1 d R . .
H62C H 0.8399 0.8086 0.4479 0.094 Uiso 1 1 d R . .
O63 O 0.7540(10) 0.0747(10) 0.6914(8) 0.135(6) Uani 1 1 d . . .
H63C H 0.7383 0.0188 0.6861 0.162 Uiso 1 1 d R . .
H63D H 0.7104 0.1016 0.6779 0.162 Uiso 1 1 d R . .
O64 O 0.9086(9) 0.1832(8) 0.6899(6) 0.095(4) Uani 1 1 d . . .
H64C H 0.8607 0.1514 0.6965 0.114 Uiso 1 1 d R . .
H64D H 0.9159 0.1799 0.6485 0.114 Uiso 1 1 d R . .
O65 O 0.0929(10) 0.8468(11) 0.4522(7) 0.130(6) Uani 1 1 d . . .
H65B H 0.0838 0.8959 0.4755 0.156 Uiso 1 1 d R . .
H65C H 0.0445 0.8151 0.4579 0.156 Uiso 1 1 d R . .
O66 O 0.2372(19) 0.6179(12) 0.3612(10) 0.066(9) Uani 0.56(3) 1 d P B 1
H66E H 0.1868 0.6310 0.3464 0.080 Uiso 0.56(3) 1 d PR B 1
H66F H 0.2662 0.5952 0.3287 0.080 Uiso 0.56(3) 1 d PR B 1
O66' O 0.311(2) 0.6115(16) 0.3852(13) 0.068(11) Uani 0.44(3) 1 d P B 2
H66G H 0.3083 0.5564 0.3695 0.082 Uiso 0.44(3) 1 d PR B 2
H66H H 0.3597 0.6369 0.3729 0.082 Uiso 0.44(3) 1 d PR B 2
O67 O 0.1513(7) 0.6787(8) 0.0525(5) 0.079(4) Uani 1 1 d . . .
H67C H 0.1733 0.6828 0.0147 0.094 Uiso 1 1 d R . .
H67D H 0.0976 0.6942 0.0522 0.094 Uiso 1 1 d R . .
O68 O 0.0940(6) 0.8320(7) 0.0063(5) 0.060(3) Uani 1 1 d . . .
H68C H 0.1358 0.8421 -0.0203 0.072 Uiso 1 1 d R . .
H68D H 0.1044 0.7851 0.0236 0.072 Uiso 1 1 d R . .
O69 O 0.679(4) 0.150(3) 0.816(2) 0.14(2) Uani 0.51(6) 1 d P C 1
H69E H 0.6914 0.1462 0.8563 0.172 Uiso 0.51(6) 1 d PR C 1
H69F H 0.7144 0.1183 0.7921 0.172 Uiso 0.51(6) 1 d PR C 1
O69' O 0.757(4) 0.118(3) 0.841(2) 0.14(2) Uani 0.49(6) 1 d P C 2
H69G H 0.7158 0.1388 0.8657 0.172 Uiso 0.49(6) 1 d PR C 2
H69H H 0.7377 0.1114 0.8012 0.172 Uiso 0.49(6) 1 d PR C 2
P1 P 0.6182(2) 0.2686(2) 0.22487(15) 0.0239(7) Uani 1 1 d . . .
C1 C 0.5533(8) 0.8255(8) 0.1060(6) 0.032(3) Uani 1 1 d . . .
H1 H 0.4926 0.8176 0.1157 0.038 Uiso 1 1 calc R . .
C2 C 0.5770(8) 0.8686(8) 0.0518(6) 0.034(3) Uani 1 1 d . . .
H2 H 0.5334 0.8840 0.0229 0.041 Uiso 1 1 calc R . .
C3 C 0.6676(8) 0.8880(8) 0.0422(6) 0.032(3) Uani 1 1 d . . .
H3 H 0.6860 0.9218 0.0088 0.039 Uiso 1 1 calc R . .
C4 C 0.7322(8) 0.8565(8) 0.0831(5) 0.029(3) Uani 1 1 d . . .
C5 C 0.7019(8) 0.8038(8) 0.1310(6) 0.028(3) Uani 1 1 d . . .
C6 C 0.7603(8) 0.7588(8) 0.1746(6) 0.030(3) Uani 1 1 d . . .
C7 C 0.8416(8) 0.7232(8) 0.1579(6) 0.032(3) Uani 1 1 d . . .
C8 C 0.8888(9) 0.6878(9) 0.2073(6) 0.041(3) Uani 1 1 d . . .
H8 H 0.9433 0.6632 0.1981 0.049 Uiso 1 1 calc R . .
C9 C 0.8540(9) 0.6894(9) 0.2702(6) 0.042(3) Uani 1 1 d . . .
H9 H 0.8871 0.6707 0.3044 0.051 Uiso 1 1 calc R . .
C10 C 0.7712(9) 0.7186(9) 0.2807(6) 0.037(3) Uani 1 1 d . . .
H10 H 0.7460 0.7153 0.3218 0.044 Uiso 1 1 calc R . .
C11 C 0.8263(8) 0.8968(8) 0.0815(6) 0.031(3) Uani 1 1 d . . .
C12 C 0.8835(9) 0.7134(9) 0.0899(6) 0.038(3) Uani 1 1 d . . .
C13 C 0.6625(8) 0.6458(8) 0.5347(6) 0.034(3) Uani 1 1 d . . .
H13 H 0.6937 0.6312 0.5713 0.041 Uiso 1 1 calc R . .
C14 C 0.6185(8) 0.5781(9) 0.4920(6) 0.038(3) Uani 1 1 d . . .
H14 H 0.6156 0.5187 0.5007 0.046 Uiso 1 1 calc R . .
C15 C 0.5789(8) 0.6020(9) 0.4362(6) 0.037(3) Uani 1 1 d . . .
H15 H 0.5507 0.5575 0.4056 0.045 Uiso 1 1 calc R . .
C16 C 0.5799(8) 0.6896(8) 0.4244(6) 0.031(3) Uani 1 1 d . . .
C17 C 0.6191(8) 0.7546(9) 0.4715(6) 0.034(3) Uani 1 1 d . . .
C18 C 0.6237(8) 0.8555(8) 0.4705(6) 0.031(3) Uani 1 1 d . . .
C19 C 0.5646(8) 0.9046(8) 0.4399(6) 0.032(3) Uani 1 1 d . . .
C20 C 0.5882(9) 0.9940(9) 0.4376(6) 0.041(3) Uani 1 1 d . . .
H20 H 0.5493 1.0282 0.4171 0.049 Uiso 1 1 calc R . .
C21 C 0.6673(9) 1.0335(9) 0.4647(6) 0.044(4) Uani 1 1 d . . .
H21 H 0.6862 1.0926 0.4596 0.053 Uiso 1 1 calc R . .
C22 C 0.7185(9) 0.9827(9) 0.5002(6) 0.043(3) Uani 1 1 d . . .
H22 H 0.7697 1.0102 0.5232 0.051 Uiso 1 1 calc R . .
C23 C 0.5456(9) 0.7070(9) 0.3573(6) 0.038(3) Uani 1 1 d . . .
C24 C 0.4719(10) 0.8701(10) 0.4165(7) 0.047(4) Uani 1 1 d . . .
C25 C 0.8802(8) 0.9492(8) 0.2781(6) 0.034(3) Uani 1 1 d . . .
H25 H 0.8386 0.9164 0.2483 0.041 Uiso 1 1 calc R . .
C26 C 0.8692(9) 0.9485(9) 0.3454(6) 0.038(3) Uani 1 1 d . . .
H26 H 0.8193 0.9178 0.3616 0.045 Uiso 1 1 calc R . .
C27 C 0.9334(9) 0.9943(9) 0.3869(6) 0.038(3) Uani 1 1 d . . .
H27 H 0.9277 0.9943 0.4322 0.046 Uiso 1 1 calc R . .
C28 C 1.0060(8) 1.0401(8) 0.3637(6) 0.032(3) Uani 1 1 d . . .
C29 C 1.0117(8) 1.0427(8) 0.2969(6) 0.027(3) Uani 1 1 d . . .
C30 C 1.0826(8) 1.0957(8) 0.2609(6) 0.030(3) Uani 1 1 d . . .
C31 C 1.1334(8) 1.1722(8) 0.2849(6) 0.032(3) Uani 1 1 d . . .
C32 C 1.2012(8) 1.2046(9) 0.2455(7) 0.043(4) Uani 1 1 d . . .
H32 H 1.2386 1.2550 0.2619 0.052 Uiso 1 1 calc R . .
C33 C 1.2134(8) 1.1633(9) 0.1831(7) 0.038(3) Uani 1 1 d . . .
H33 H 1.2591 1.1833 0.1566 0.046 Uiso 1 1 calc R . .
C34 C 1.1551(8) 1.0916(8) 0.1621(6) 0.033(3) Uani 1 1 d . . .
H34 H 1.1608 1.0631 0.1196 0.040 Uiso 1 1 calc R . .
C35 C 0.9220(10) 0.9202(9) 0.5855(7) 0.043(3) Uani 1 1 d . . .
C36 C 0.8834(10) 0.7685(9) 0.6514(6) 0.038(3) Uani 1 1 d . . .
C37 C 0.9416(9) 0.6622(10) -0.1789(6) 0.044(4) Uani 1 1 d . . .
H37 H 0.9606 0.7221 -0.1655 0.053 Uiso 1 1 calc R . .
C38 C 0.9761(9) 0.6207(10) -0.2342(7) 0.045(4) Uani 1 1 d . . .
H38 H 1.0146 0.6521 -0.2603 0.054 Uiso 1 1 calc R . .
C39 C 0.9525(9) 0.5306(10) -0.2506(7) 0.048(4) Uani 1 1 d . . .
H39 H 0.9791 0.5001 -0.2866 0.058 Uiso 1 1 calc R . .
C40 C 0.8908(9) 0.4842(10) -0.2155(7) 0.045(4) Uani 1 1 d . . .
C41 C 0.8508(9) 0.5343(9) -0.1619(6) 0.040(3) Uani 1 1 d . . .
C42 C 0.7775(9) 0.5019(9) -0.1206(7) 0.045(4) Uani 1 1 d . . .
C43 C 0.7036(10) 0.4402(9) -0.1384(7) 0.044(4) Uani 1 1 d . A .
C44 C 0.6435(10) 0.4204(9) -0.0878(8) 0.050(4) Uani 1 1 d . . .
H44 H 0.5936 0.3799 -0.0988 0.060 Uiso 1 1 calc R . .
C45 C 0.6554(10) 0.4572(10) -0.0257(8) 0.051(4) Uani 1 1 d . . .
H45 H 0.6176 0.4392 0.0068 0.061 Uiso 1 1 calc R . .
C46 C 0.7265(9) 0.5242(9) -0.0099(7) 0.046(4) Uani 1 1 d . . .
H46 H 0.7333 0.5535 0.0328 0.055 Uiso 1 1 calc R . .
C47 C 0.8783(10) 0.3834(11) -0.2287(8) 0.053(4) Uani 1 1 d . . .
C48 C 0.6792(11) 0.4014(11) -0.2076(8) 0.057(4) Uani 1 1 d . . .
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'
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_3
O45 Cu1 O57 92.5(4) .
O45 Cu1 N1 172.0(4) .
O57 Cu1 N1 94.1(4) .
O45 Cu1 N2 90.1(4) .
O57 Cu1 N2 169.1(4) .
N1 Cu1 N2 82.6(4) .
O45 Cu1 O32 99.6(3) .
O57 Cu1 O32 112.1(4) .
N1 Cu1 O32 82.1(3) .
N2 Cu1 O32 77.8(3) .
O41 Cu2 O59 92.7(3) .
O41 Cu2 N5 91.5(4) .
O59 Cu2 N5 170.6(4) .
O41 Cu2 N6 168.8(4) .
O59 Cu2 N6 94.6(4) .
N5 Cu2 N6 80.0(4) .
O41 Cu2 O58 95.3(3) .
O59 Cu2 O58 92.6(3) .
N5 Cu2 O58 95.4(4) .
N6 Cu2 O58 92.9(4) .
O51 Cu3 O49 88.9(4) .
O51 Cu3 N4 171.6(4) .
O49 Cu3 N4 96.3(4) .
O51 Cu3 N3 93.5(4) .
O49 Cu3 N3 175.4(4) .
N4 Cu3 N3 81.7(4) .
O43 Cu4 N8 92.3(4) .
O43 Cu4 N7 170.0(4) .
N8 Cu4 N7 81.3(4) .
O43 Cu4 O60 92.7(3) .
N8 Cu4 O60 165.4(4) .
N7 Cu4 O60 91.8(4) .
O43 Cu4 O61 97.5(3) .
N8 Cu4 O61 97.2(4) .
N7 Cu4 O61 91.0(4) .
O60 Cu4 O61 95.7(4) .
O29 Mo1 O10 103.7(4) .
O29 Mo1 O11 101.0(4) .
O10 Mo1 O11 92.7(4) .
O29 Mo1 O20 102.0(4) .
O10 Mo1 O20 86.0(4) .
O11 Mo1 O20 156.5(4) .
O29 Mo1 O5 100.1(4) .
O10 Mo1 O5 155.9(4) .
O11 Mo1 O5 86.1(4) .
O20 Mo1 O5 85.7(4) .
O29 Mo1 O1 166.2(4) .
O10 Mo1 O1 88.1(4) .
O11 Mo1 O1 70.8(3) .
O20 Mo1 O1 85.7(4) .
O5 Mo1 O1 68.7(3) .
O30 Mo2 O5 101.2(5) .
O30 Mo2 O21 102.5(4) .
O5 Mo2 O21 90.6(4) .
O30 Mo2 O6 102.2(5) .
O5 Mo2 O6 156.6(4) .
O21 Mo2 O6 86.1(4) .
O30 Mo2 O12 99.2(4) .
O5 Mo2 O12 87.7(4) .
O21 Mo2 O12 158.1(4) .
O6 Mo2 O12 86.9(4) .
O30 Mo2 O1 167.3(4) .
O5 Mo2 O1 70.3(4) .
O21 Mo2 O1 87.3(3) .
O6 Mo2 O1 86.4(3) .
O12 Mo2 O1 71.6(3) .
O31 Mo3 O13 100.6(5) .
O31 Mo3 O6 101.3(4) .
O13 Mo3 O6 91.2(4) .
O31 Mo3 O22 102.4(5) .
O13 Mo3 O22 157.0(4) .
O6 Mo3 O22 86.1(4) .
O31 Mo3 O7 100.7(5) .
O13 Mo3 O7 87.9(4) .
O6 Mo3 O7 157.7(4) .
O22 Mo3 O7 86.1(4) .
O31 Mo3 O2 168.6(4) .
O13 Mo3 O2 72.5(4) .
O6 Mo3 O2 88.0(3) .
O22 Mo3 O2 84.6(3) .
O7 Mo3 O2 70.5(4) .
O32 Mo4 O23 104.2(4) .
O32 Mo4 O8 103.8(4) .
O23 Mo4 O8 87.8(4) .
O32 Mo4 O7 99.9(4) .
O23 Mo4 O7 90.5(4) .
O8 Mo4 O7 155.9(4) .
O32 Mo4 O14 100.0(4) .
O23 Mo4 O14 155.8(4) .
O8 Mo4 O14 85.8(4) .
O7 Mo4 O14 85.9(4) .
O32 Mo4 O2 165.7(4) .
O23 Mo4 O2 86.3(3) .
O8 Mo4 O2 86.2(4) .
O7 Mo4 O2 69.7(4) .
O14 Mo4 O2 70.0(3) .
O33 Mo5 O15 102.0(4) .
O33 Mo5 O8 104.2(5) .
O15 Mo5 O8 90.3(4) .
O33 Mo5 O24 103.3(5) .
O15 Mo5 O24 154.6(4) .
O8 Mo5 O24 86.2(4) .
O33 Mo5 O9 100.6(5) .
O15 Mo5 O9 86.4(4) .
O8 Mo5 O9 155.1(4) .
O24 Mo5 O9 86.3(4) .
O33 Mo5 O3 166.5(4) .
O15 Mo5 O3 69.5(3) .
O8 Mo5 O3 86.7(4) .
O24 Mo5 O3 85.2(3) .
O9 Mo5 O3 69.0(3) .
O34 Mo6 O9 104.1(5) .
O34 Mo6 O25 105.3(5) .
O9 Mo6 O25 90.4(4) .
O34 Mo6 O16 99.2(5) .
O9 Mo6 O16 87.7(4) .
O25 Mo6 O16 155.1(4) .
O34 Mo6 O10 101.8(5) .
O9 Mo6 O10 153.9(4) .
O25 Mo6 O10 85.7(4) .
O16 Mo6 O10 85.2(4) .
O34 Mo6 O3 166.6(4) .
O9 Mo6 O3 69.7(3) .
O25 Mo6 O3 86.9(4) .
O16 Mo6 O3 69.1(3) .
O10 Mo6 O3 84.3(4) .
O35 Mo7 O17 105.5(4) .
O35 Mo7 O19 101.7(4) .
O17 Mo7 O19 87.7(4) .
O35 Mo7 O12 101.4(4) .
O17 Mo7 O12 89.7(4) .
O19 Mo7 O12 156.5(4) .
O35 Mo7 O11 102.0(4) .
O17 Mo7 O11 152.5(4) .
O19 Mo7 O11 86.3(4) .
O12 Mo7 O11 85.2(4) .
O35 Mo7 O1 167.1(4) .
O17 Mo7 O1 84.5(4) .
O19 Mo7 O1 86.5(3) .
O12 Mo7 O1 70.0(3) .
O11 Mo7 O1 68.4(3) .
O36 Mo8 O14 102.4(4) .
O36 Mo8 O18 103.2(5) .
O14 Mo8 O18 92.7(4) .
O36 Mo8 O17 102.8(4) .
O14 Mo8 O17 154.4(4) .
O18 Mo8 O17 86.1(4) .
O36 Mo8 O13 99.7(4) .
O14 Mo8 O13 86.9(4) .
O18 Mo8 O13 156.7(4) .
O17 Mo8 O13 84.5(4) .
O36 Mo8 O2 166.7(4) .
O14 Mo8 O2 70.9(3) .
O18 Mo8 O2 88.8(4) .
O17 Mo8 O2 83.6(4) .
O13 Mo8 O2 69.0(3) .
O37 Mo9 O19 104.6(4) .
O37 Mo9 O16 102.1(5) .
O19 Mo9 O16 90.7(4) .
O37 Mo9 O18 102.4(5) .
O19 Mo9 O18 87.1(4) .
O16 Mo9 O18 155.1(4) .
O37 Mo9 O15 99.7(4) .
O19 Mo9 O15 155.5(4) .
O16 Mo9 O15 86.9(4) .
O18 Mo9 O15 85.1(4) .
O37 Mo9 O3 165.6(4) .
O19 Mo9 O3 87.8(4) .
O16 Mo9 O3 69.8(3) .
O18 Mo9 O3 85.4(4) .
O15 Mo9 O3 68.5(3) .
O38 Mo10 O20 104.4(4) .
O38 Mo10 O25 103.1(4) .
O20 Mo10 O25 88.4(4) .
O38 Mo10 O26 98.5(4) .
O20 Mo10 O26 91.3(4) .
O25 Mo10 O26 157.8(4) .
O38 Mo10 O28 98.3(4) .
O20 Mo10 O28 157.2(4) .
O25 Mo10 O28 86.9(4) .
O26 Mo10 O28 84.7(4) .
O38 Mo10 O4 162.9(4) .
O20 Mo10 O4 88.4(4) .
O25 Mo10 O4 88.2(4) .
O26 Mo10 O4 69.6(4) .
O28 Mo10 O4 69.2(3) .
O39 Mo11 O22 102.7(4) .
O39 Mo11 O27 98.6(4) .
O22 Mo11 O27 91.6(4) .
O39 Mo11 O21 103.1(4) .
O22 Mo11 O21 87.1(4) .
O27 Mo11 O21 158.1(4) .
O39 Mo11 O26 100.0(5) .
O22 Mo11 O26 157.4(4) .
O27 Mo11 O26 85.2(4) .
O21 Mo11 O26 87.7(4) .
O39 Mo11 O4 165.5(4) .
O22 Mo11 O4 87.9(4) .
O27 Mo11 O4 70.9(4) .
O21 Mo11 O4 87.1(3) .
O26 Mo11 O4 69.8(4) .
O40 Mo12 O24 103.6(4) .
O40 Mo12 O28 101.6(4) .
O24 Mo12 O28 91.7(4) .
O40 Mo12 O23 101.8(4) .
O24 Mo12 O23 86.3(4) .
O28 Mo12 O23 156.3(4) .
O40 Mo12 O27 100.0(4) .
O24 Mo12 O27 156.3(4) .
O28 Mo12 O27 85.7(4) .
O23 Mo12 O27 86.8(4) .
O40 Mo12 O4 166.3(4) .
O24 Mo12 O4 87.9(4) .
O28 Mo12 O4 70.2(4) .
O23 Mo12 O4 86.1(3) .
O27 Mo12 O4 69.0(3) .
C1 N1 C5 119.1(10) .
C1 N1 Cu1 125.1(8) .
C5 N1 Cu1 111.9(8) .
C10 N2 C6 120.3(11) .
C10 N2 Cu1 126.2(9) .
C6 N2 Cu1 112.8(8) .
C13 N3 C17 120.9(10) .
C13 N3 Cu3 122.0(8) .
C17 N3 Cu3 113.0(8) .
C22 N4 C18 119.4(12) .
C22 N4 Cu3 124.5(9) .
C18 N4 Cu3 115.1(8) .
C29 N5 C25 120.9(10) .
C29 N5 Cu2 115.6(7) .
C25 N5 Cu2 121.4(8) .
C30 N6 C34 119.8(10) .
C30 N6 Cu2 115.9(7) .
C34 N6 Cu2 123.2(8) .
C41 N7 C37 119.0(11) .
C41 N7 Cu4 113.6(9) .
C37 N7 Cu4 123.5(9) .
C46 N8 C42 121.5(11) .
C46 N8 Cu4 122.8(9) .
C42 N8 Cu4 114.1(9) .
P1 O1 Mo2 127.5(5) .
P1 O1 Mo1 124.8(5) .
Mo2 O1 Mo1 90.7(3) .
P1 O1 Mo7 123.4(5) .
Mo2 O1 Mo7 89.9(3) .
Mo1 O1 Mo7 89.3(3) .
P1 O2 Mo3 127.6(5) .
P1 O2 Mo4 125.2(5) .
Mo3 O2 Mo4 91.5(3) .
P1 O2 Mo8 122.3(5) .
Mo3 O2 Mo8 90.2(3) .
Mo4 O2 Mo8 89.0(3) .
P1 O3 Mo9 125.8(5) .
P1 O3 Mo5 125.7(5) .
Mo9 O3 Mo5 89.7(3) .
P1 O3 Mo6 125.6(5) .
Mo9 O3 Mo6 89.1(3) .
Mo5 O3 Mo6 89.4(3) .
P1 O4 Mo11 125.8(5) .
P1 O4 Mo10 123.2(5) .
Mo11 O4 Mo10 92.1(3) .
P1 O4 Mo12 123.7(5) .
Mo11 O4 Mo12 91.5(3) .
Mo10 O4 Mo12 90.7(3) .
Mo2 O5 Mo1 130.0(5) .
Mo3 O6 Mo2 148.2(5) .
Mo4 O7 Mo3 128.1(5) .
Mo5 O8 Mo4 147.9(5) .
Mo6 O9 Mo5 131.7(5) .
Mo1 O10 Mo6 150.0(6) .
Mo1 O11 Mo7 131.4(5) .
Mo7 O12 Mo2 128.4(5) .
Mo3 O13 Mo8 128.2(5) .
Mo8 O14 Mo4 130.1(5) .
Mo5 O15 Mo9 132.1(5) .
Mo9 O16 Mo6 131.8(5) .
Mo7 O17 Mo8 150.6(5) .
Mo8 O18 Mo9 147.8(5) .
Mo9 O19 Mo7 147.4(6) .
Mo10 O20 Mo1 146.1(5) .
Mo2 O21 Mo11 146.8(5) .
Mo11 O22 Mo3 147.8(5) .
Mo4 O23 Mo12 147.7(5) .
Mo12 O24 Mo5 149.5(5) .
Mo10 O25 Mo6 147.1(5) .
Mo10 O26 Mo11 128.5(5) .
Mo11 O27 Mo12 128.6(5) .
Mo12 O28 Mo10 129.9(5) .
Mo4 O32 Cu1 150.5(5) .
C11 O41 Cu2 131.8(8) .
C12 O43 Cu4 122.0(8) .
C23 O45 Cu1 124.6(8) .
C35 O49 Cu3 116.7(8) .
C36 O51 Cu3 120.9(8) .
Cu1 O57 H57B 113.1 .
Cu1 O57 H57C 113.4 .
H57B O57 H57C 110.8 .
Cu2 O58 H58B 110.3 .
Cu2 O58 H58C 110.2 .
H58B O58 H58C 108.7 .
Cu2 O59 H59B 108.1 .
Cu2 O59 H59C 108.0 .
H59B O59 H59C 107.5 .
Cu4 O60 H60B 109.6 .
Cu4 O60 H60C 109.4 .
H60B O60 H60C 108.2 .
Cu4 O61 H61C 118.5 .
Cu4 O61 H61D 118.4 .
H61C O61 H61D 107.9 .
H62B O62 H62C 98.5 .
H63C O63 H63D 107.6 .
H64C O64 H64D 108.1 .
H65B O65 H65C 101.3 .
H66E O66 H66F 107.9 .
H66E O66 H66G 153.7 .
H66F O66 H66G 58.1 .
H66F O66' H66G 67.4 .
H66F O66' H66H 100.3 .
H66G O66' H66H 108.0 .
H67C O67 H67D 108.9 .
H68C O68 H68D 108.1 .
H69E O69 H69F 109.1 .
H69E O69 H69G 16.4 .
H69F O69 H69G 93.7 .
H69E O69 H69H 90.4 .
H69F O69 H69H 19.6 .
H69G O69 H69H 74.5 .
H69E O69' H69F 74.0 .
H69E O69' H69G 20.0 .
H69F O69' H69G 94.0 .
H69E O69' H69H 89.0 .
H69F O69' H69H 15.0 .
H69G O69' H69H 109.0 .
O3 P1 O1 111.1(5) .
O3 P1 O2 111.2(5) .
O1 P1 O2 109.1(5) .
O3 P1 O4 110.8(5) .
O1 P1 O4 107.9(5) .
O2 P1 O4 106.7(5) .
N1 C1 C2 123.1(11) .
N1 C1 H1 118.4 .
C2 C1 H1 118.4 .
C3 C2 C1 117.6(12) .
C3 C2 H2 121.2 .
C1 C2 H2 121.2 .
C2 C3 C4 119.9(11) .
C2 C3 H3 120.1 .
C4 C3 H3 120.1 .
C5 C4 C3 118.2(11) .
C5 C4 C11 123.3(11) .
C3 C4 C11 117.3(11) .
N1 C5 C4 121.1(11) .
N1 C5 C6 113.2(10) .
C4 C5 C6 125.5(10) .
N2 C6 C7 120.6(11) .
N2 C6 C5 113.1(10) .
C7 C6 C5 126.3(11) .
C6 C7 C8 117.4(11) .
C6 C7 C12 127.2(11) .
C8 C7 C12 115.3(11) .
C9 C8 C7 119.9(12) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
C10 C9 C8 118.7(12) .
C10 C9 H9 120.7 .
C8 C9 H9 120.7 .
N2 C10 C9 122.6(12) .
N2 C10 H10 118.7 .
C9 C10 H10 118.7 .
O41 C11 O42 125.1(11) .
O41 C11 C4 116.7(10) .
O42 C11 C4 118.2(10) .
O44 C12 O43 127.2(12) .
O44 C12 C7 118.5(12) .
O43 C12 C7 114.2(11) .
N3 C13 C14 121.6(12) .
N3 C13 H13 119.2 .
C14 C13 H13 119.2 .
C15 C14 C13 117.2(12) .
C15 C14 H14 121.4 .
C13 C14 H14 121.4 .
C16 C15 C14 121.7(12) .
C16 C15 H15 119.1 .
C14 C15 H15 119.1 .
C15 C16 C17 118.2(12) .
C15 C16 C23 117.1(11) .
C17 C16 C23 124.5(12) .
N3 C17 C16 120.2(12) .
N3 C17 C18 112.6(10) .
C16 C17 C18 127.2(11) .
N4 C18 C19 120.7(12) .
N4 C18 C17 111.2(11) .
C19 C18 C17 128.0(11) .
C20 C19 C18 118.2(12) .
C20 C19 C24 117.1(12) .
C18 C19 C24 124.3(12) .
C21 C20 C19 121.1(13) .
C21 C20 H20 119.4 .
C19 C20 H20 119.4 .
C20 C21 C22 117.3(13) .
C20 C21 H21 121.3 .
C22 C21 H21 121.3 .
N4 C22 C21 122.6(13) .
N4 C22 H22 118.7 .
C21 C22 H22 118.7 .
O46 C23 O45 127.0(12) .
O46 C23 C16 119.6(12) .
O45 C23 C16 113.2(11) .
O48 C24 O47 124.3(14) .
O48 C24 C19 120.3(14) .
O47 C24 C19 115.4(12) .
N5 C25 C26 120.5(11) .
N5 C25 H25 119.8 .
C26 C25 H25 119.8 .
C27 C26 C25 117.8(11) .
C27 C26 H26 121.1 .
C25 C26 H26 121.1 .
C26 C27 C28 121.5(12) .
C26 C27 H27 119.3 .
C28 C27 H27 119.3 .
C27 C28 C29 118.7(11) .
C27 C28 C35 116.3(11) 2_776
C29 C28 C35 124.9(11) 2_776
N5 C29 C28 120.5(10) .
N5 C29 C30 112.1(10) .
C28 C29 C30 127.4(10) .
N6 C30 C31 120.5(11) .
N6 C30 C29 111.6(10) .
C31 C30 C29 127.8(11) .
C30 C31 C32 118.2(11) .
C30 C31 C36 125.3(11) 2_776
C32 C31 C36 116.2(11) 2_776
C33 C32 C31 121.0(12) .
C33 C32 H32 119.5 .
C31 C32 H32 119.5 .
C34 C33 C32 116.1(11) .
C34 C33 H33 121.9 .
C32 C33 H33 121.9 .
N6 C34 C33 123.8(11) .
N6 C34 H34 118.1 .
C33 C34 H34 118.1 .
O50 C35 O49 123.4(12) .
O50 C35 C28 120.5(13) 2_776
O49 C35 C28 116.0(12) 2_776
O52 C36 O51 123.3(13) .
O52 C36 C31 118.8(11) 2_776
O51 C36 C31 117.6(12) 2_776
C38 C37 N7 122.9(13) .
C38 C37 H37 118.6 .
N7 C37 H37 118.6 .
C37 C38 C39 117.9(13) .
C37 C38 H38 121.1 .
C39 C38 H38 121.1 .
C38 C39 C40 122.1(13) .
C38 C39 H39 119.0 .
C40 C39 H39 119.0 .
C39 C40 C41 116.7(13) .
C39 C40 C47 119.7(13) .
C41 C40 C47 123.0(13) .
N7 C41 C40 120.8(12) .
N7 C41 C42 112.2(11) .
C40 C41 C42 127.0(13) .
N8 C42 C43 119.0(12) .
N8 C42 C41 111.7(11) .
C43 C42 C41 129.3(13) .
C42 C43 C44 117.3(12) .
C42 C43 C48 124.2(13) .
C44 C43 C48 118.2(13) .
C45 C44 C43 122.8(13) .
C45 C44 H44 118.6 .
C43 C44 H44 118.6 .
C44 C45 C46 118.8(14) .
C44 C45 H45 120.6 .
C46 C45 H45 120.6 .
N8 C46 C45 120.3(13) .
N8 C46 H46 119.9 .
C45 C46 H46 119.9 .
O54 C47 O53 125.1(15) .
O54 C47 C40 123.4(14) .
O53 C47 C40 111.4(14) .
O55 C48 O56 124.6(16) .
O55 C48 O56' 116.6(19) .
O56 C48 O56' 50.5(14) .
O55 C48 C43 120.7(14) .
O56 C48 C43 111.9(16) .
O56' C48 C43 112.2(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O45 1.916(8) .
Cu1 O57 1.963(9) .
Cu1 N1 1.978(10) .
Cu1 N2 1.987(10) .
Cu1 O32 2.701(9) .
Cu2 O41 1.959(8) .
Cu2 O59 1.960(8) .
Cu2 N5 1.996(9) .
Cu2 N6 1.997(9) .
Cu2 O58 2.278(9) .
Cu3 O51 1.936(9) .
Cu3 O49 1.938(8) .
Cu3 N4 1.974(11) .
Cu3 N3 1.987(9) .
Cu4 O43 1.925(8) .
Cu4 N8 1.974(10) .
Cu4 N7 1.989(10) .
Cu4 O60 1.991(9) .
Cu4 O61 2.235(9) .
Mo1 O29 1.657(8) .
Mo1 O10 1.842(9) .
Mo1 O11 1.857(9) .
Mo1 O20 1.937(8) .
Mo1 O5 1.941(9) .
Mo1 O1 2.442(9) .
Mo2 O30 1.637(9) .
Mo2 O5 1.873(9) .
Mo2 O21 1.876(8) .
Mo2 O6 1.909(9) .
Mo2 O12 1.931(9) .
Mo2 O1 2.416(9) .
Mo3 O31 1.660(9) .
Mo3 O13 1.855(9) .
Mo3 O6 1.878(8) .
Mo3 O22 1.924(8) .
Mo3 O7 1.952(9) .
Mo3 O2 2.402(9) .
Mo4 O32 1.654(9) .
Mo4 O23 1.862(8) .
Mo4 O8 1.902(9) .
Mo4 O7 1.917(9) .
Mo4 O14 1.948(8) .
Mo4 O2 2.457(9) .
Mo5 O33 1.664(9) .
Mo5 O15 1.856(8) .
Mo5 O8 1.891(9) .
Mo5 O24 1.931(8) .
Mo5 O9 1.942(9) .
Mo5 O3 2.463(9) .
Mo6 O34 1.645(9) .
Mo6 O9 1.866(8) .
Mo6 O25 1.895(9) .
Mo6 O16 1.903(8) .
Mo6 O10 1.938(8) .
Mo6 O3 2.478(9) .
Mo7 O35 1.660(8) .
Mo7 O17 1.827(10) .
Mo7 O19 1.909(9) .
Mo7 O12 1.923(9) .
Mo7 O11 1.949(9) .
Mo7 O1 2.492(9) .
Mo8 O36 1.640(8) .
Mo8 O14 1.860(9) .
Mo8 O18 1.891(10) .
Mo8 O17 1.935(9) .
Mo8 O13 1.982(10) .
Mo8 O2 2.473(9) .
Mo9 O37 1.656(9) .
Mo9 O19 1.865(8) .
Mo9 O16 1.889(9) .
Mo9 O18 1.904(10) .
Mo9 O15 1.941(8) .
Mo9 O3 2.457(9) .
Mo10 O38 1.671(8) .
Mo10 O20 1.860(8) .
Mo10 O25 1.880(9) .
Mo10 O26 1.914(9) .
Mo10 O28 1.975(9) .
Mo10 O4 2.434(9) .
Mo11 O39 1.668(9) .
Mo11 O22 1.859(9) .
Mo11 O27 1.905(9) .
Mo11 O21 1.918(8) .
Mo11 O26 1.949(10) .
Mo11 O4 2.400(9) .
Mo12 O40 1.663(8) .
Mo12 O24 1.847(9) .
Mo12 O28 1.865(10) .
Mo12 O23 1.931(9) .
Mo12 O27 1.953(9) .
Mo12 O4 2.454(9) .
N1 C1 1.342(15) .
N1 C5 1.348(14) .
N2 C10 1.318(15) .
N2 C6 1.361(14) .
N3 C13 1.326(15) .
N3 C17 1.347(15) .
N4 C22 1.324(15) .
N4 C18 1.343(14) .
N5 C29 1.326(14) .
N5 C25 1.341(14) .
N6 C30 1.327(14) .
N6 C34 1.331(13) .
N7 C41 1.349(16) .
N7 C37 1.355(15) .
N8 C46 1.346(15) .
N8 C42 1.392(16) .
O1 P1 1.520(9) .
O2 P1 1.544(10) .
O3 P1 1.499(9) .
O4 P1 1.552(9) .
O41 C11 1.266(13) .
O42 C11 1.280(13) .
O43 C12 1.266(15) .
O44 C12 1.190(14) .
O45 C23 1.276(14) .
O46 C23 1.228(14) .
O47 C24 1.289(16) .
O48 C24 1.250(17) .
O49 C35 1.294(16) .
O50 C35 1.236(15) .
O51 C36 1.296(14) .
O52 C36 1.200(15) .
O53 C47 1.304(16) .
O54 C47 1.195(17) .
O55 C48 1.244(16) .
O56 C48 1.32(3) .
O56' C48 1.39(4) .
O57 H57B 0.8501 .
O57 H57C 0.8499 .
O58 H58B 0.8501 .
O58 H58C 0.8499 .
O59 H59B 0.8500 .
O59 H59C 0.8499 .
O60 H60B 0.8501 .
O60 H60C 0.8500 .
O61 H61C 0.8500 .
O61 H61D 0.8499 .
O62 H62B 0.8729 .
O62 H62C 0.8748 .
O63 H63C 0.8501 .
O63 H63D 0.8499 .
O64 H64C 0.8500 .
O64 H64D 0.8500 .
O65 H65B 0.8500 .
O65 H65C 0.8500 .
O66 H66E 0.8499 .
O66 H66F 0.8500 .
O66 H66G 1.4798 .
O66' H66F 1.3089 .
O66' H66G 0.8501 .
O66' H66H 0.8500 .
O67 H67C 0.8499 .
O67 H67D 0.8501 .
O68 H68C 0.8500 .
O68 H68D 0.8500 .
O69 H69E 0.8500 .
O69 H69F 0.8498 .
O69 H69G 1.1795 .
O69 H69H 1.1041 .
O69' H69E 1.1241 .
O69' H69F 1.1744 .
O69' H69G 0.8500 .
O69' H69H 0.8500 .
C1 C2 1.385(16) .
C1 H1 0.9300 .
C2 C3 1.381(16) .
C2 H2 0.9300 .
C3 C4 1.409(16) .
C3 H3 0.9300 .
C4 C5 1.391(15) .
C4 C11 1.485(16) .
C5 C6 1.488(16) .
C6 C7 1.394(16) .
C7 C8 1.400(17) .
C7 C12 1.527(17) .
C8 C9 1.391(17) .
C8 H8 0.9300 .
C9 C10 1.353(17) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C13 C14 1.374(16) .
C13 H13 0.9300 .
C14 C15 1.373(17) .
C14 H14 0.9300 .
C15 C16 1.366(17) .
C15 H15 0.9300 .
C16 C17 1.375(16) .
C16 C23 1.514(17) .
C17 C18 1.516(17) .
C18 C19 1.379(17) .
C19 C20 1.371(17) .
C19 C24 1.487(18) .
C20 C21 1.357(17) .
C20 H20 0.9300 .
C21 C22 1.376(18) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C25 C26 1.389(16) .
C25 H25 0.9300 .
C26 C27 1.355(16) .
C26 H26 0.9300 .
C27 C28 1.360(16) .
C27 H27 0.9300 .
C28 C29 1.374(16) .
C28 C35 1.516(17) 2_776
C29 C30 1.525(15) .
C30 C31 1.362(16) .
C31 C32 1.395(16) .
C31 C36 1.522(18) 2_776
C32 C33 1.372(17) .
C32 H32 0.9300 .
C33 C34 1.354(16) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C28 1.516(17) 2_776
C36 C31 1.522(18) 2_776
C37 C38 1.353(17) .
C37 H37 0.9300 .
C38 C39 1.374(18) .
C38 H38 0.9300 .
C39 C40 1.374(18) .
C39 H39 0.9300 .
C40 C41 1.419(17) .
C40 C47 1.51(2) .
C41 C42 1.479(18) .
C42 C43 1.397(18) .
C43 C44 1.421(18) .
C43 C48 1.492(19) .
C44 C45 1.324(18) .
C44 H44 0.9300 .
C45 C46 1.409(18) .
C45 H45 0.9300 .
C46 H46 0.9300 .
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
_platon_squeeze_void_content
1 0.000 0.500 0.500 245 65 ' '
2 0.444 0.396 0.944 8 1 ' '
3 0.555 0.604 0.056 8 1 ' '
