#------------------------------------------------------------------------------
#$Date: 2019-10-07 11:43:07 +0300 (Mon, 07 Oct 2019) $
#$Revision: 219124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234412.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_7234412
loop_
_publ_author_name
'Olaf Stefanczyk'
'Anna M. Majcher'
'Michaf Rams'
'Wojciech Nitek'
'Corine Mathoniere'
'Barbara Sieklucka'
_publ_section_title
;
 Photo-induced magnetic properties of the [CuII(bapa)]2[MoIV(CN)8].7H2O
 molecular ribbon
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8712
_journal_page_last               8719
_journal_paper_doi               10.1039/C5TC01889G
_journal_volume                  3
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H102 Cu6 Mo3 N42, 8(H2 O)'
_chemical_formula_sum            'C60 H118 Cu6 Mo3 N42 O8'
_chemical_formula_weight         2225.09
_chemical_name_systematic
;
catena-(dodecakis(μ₂-cyano)-dodecacyano-
hexakis(bis(3-aminopropyl)amine)-hexa-
copper(II)-tri-molybdenum(IV) water solvate)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                102.370(2)
_cell_angle_beta                 91.285(2)
_cell_angle_gamma                115.542(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5673(6)
_cell_length_b                   16.1758(6)
_cell_length_c                   24.8869(10)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.9104
_cell_measurement_theta_min      2.3746
_cell_measurement_wavelength     0.71073
_cell_volume                     5476.1(4)
_computing_cell_refinement       'SAINT V8.18C integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.610687E-1
_diffrn_orient_matrix_UB_12      0.390505E-1
_diffrn_orient_matrix_UB_13      0.259623E-1
_diffrn_orient_matrix_UB_21      -0.216686E-1
_diffrn_orient_matrix_UB_22      -0.464563E-1
_diffrn_orient_matrix_UB_23      0.235245E-1
_diffrn_orient_matrix_UB_31      0.309398E-1
_diffrn_orient_matrix_UB_32      -0.363266E-1
_diffrn_orient_matrix_UB_33      -0.222261E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81409
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         0.84
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         22482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                16693
_reflns_number_total             22482
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8712.cif
_cod_data_source_block           CubapaMo
_cod_database_code               7234412
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
Mo1 Mo 0.53891(2) 0.07435(2) 0.349199(14) 0.01980(9) Uani 1 1 d . . .
Mo2 Mo 0.26217(3) 0.50040(2) 0.223759(15) 0.02109(10) Uani 1 1 d . . .
Mo3 Mo -0.01536(2) -0.03563(2) 0.204241(16) 0.02490(10) Uani 1 1 d . . .
Cu4 Cu 0.24457(4) -0.17603(4) 0.20119(2) 0.02868(14) Uani 1 1 d . . .
Cu5 Cu -0.06890(4) 0.27019(4) 0.27117(2) 0.02616(13) Uani 1 1 d . . .
Cu6 Cu 0.32837(4) -0.21165(4) 0.43391(2) 0.02779(14) Uani 1 1 d . . .
Cu7 Cu 0.29948(4) 0.25493(4) 0.31506(3) 0.03573(16) Uani 1 1 d . . .
Cu8 Cu 0.63027(4) -0.18917(4) 0.25988(3) 0.03705(16) Uani 1 1 d . . .
Cu9 Cu 0.14226(5) 0.16755(5) 0.06985(3) 0.0513(2) Uani 1 1 d . . .
N33 N 0.1096(3) 0.0734(3) 0.11523(17) 0.0363(9) Uani 1 1 d . . .
N27 N 0.4596(3) 0.6182(3) 0.31501(18) 0.0410(10) Uani 1 1 d . . .
N11 N 0.5993(3) -0.0993(3) 0.31701(19) 0.0406(10) Uani 1 1 d . . .
N17 N 0.6189(3) 0.1324(3) 0.48136(16) 0.0374(10) Uani 1 1 d . . .
N35 N -0.0507(3) 0.1558(3) 0.23351(17) 0.0348(9) Uani 1 1 d . . .
C12 C 0.4442(3) -0.0401(3) 0.38273(17) 0.0247(9) Uani 1 1 d . . .
N715 N 0.4411(3) 0.3449(3) 0.3452(2) 0.0434(11) Uani 1 1 d . . .
H715 H 0.4681 0.3068 0.353 0.052 Uiso 1 1 calc R . .
C28 C 0.2223(3) 0.5780(3) 0.29274(18) 0.0258(9) Uani 1 1 d . . .
N415 N 0.1500(3) -0.3004(3) 0.14854(16) 0.0379(10) Uani 1 1 d . . .
H415 H 0.1762 -0.3424 0.1481 0.045 Uiso 1 1 calc R . .
C26 C 0.3238(3) 0.6441(3) 0.21388(18) 0.0262(9) Uani 1 1 d . . .
C21 C 0.1103(3) 0.4223(3) 0.22738(17) 0.0228(9) Uani 1 1 d . . .
N615 N 0.2484(3) -0.3366(3) 0.45597(17) 0.0425(11) Uani 1 1 d . . .
H615 H 0.2137 -0.3803 0.4231 0.051 Uiso 1 1 calc R . .
N611 N 0.4399(3) -0.2408(3) 0.41774(18) 0.0400(10) Uani 1 1 d . . .
H61A H 0.429 -0.2717 0.3808 0.048 Uiso 1 1 calc R . .
H61B H 0.4936 -0.1839 0.4222 0.048 Uiso 1 1 calc R . .
N31 N 0.1580(3) -0.1018(2) 0.18762(16) 0.0284(8) Uani 1 1 d . . .
N21 N 0.0309(3) 0.3774(3) 0.23016(16) 0.0309(9) Uani 1 1 d . . .
N12 N 0.3959(3) -0.1025(3) 0.39974(15) 0.0295(8) Uani 1 1 d . . .
N22 N 0.2587(3) 0.3660(3) 0.30728(16) 0.0299(9) Uani 1 1 d . . .
N411 N 0.1915(3) -0.2182(3) 0.26878(16) 0.0321(9) Uani 1 1 d . . .
H41A H 0.223 -0.2504 0.2788 0.039 Uiso 1 1 calc R . .
H41B H 0.2091 -0.1644 0.2969 0.039 Uiso 1 1 calc R . .
N28 N 0.2022(3) 0.6188(3) 0.32981(16) 0.0350(9) Uani 1 1 d . . .
N23 N 0.1960(3) 0.2880(3) 0.14066(17) 0.0342(9) Uani 1 1 d . . .
N515 N -0.1132(3) 0.3605(3) 0.31991(17) 0.0346(9) Uani 1 1 d . . .
H515 H -0.1623 0.3231 0.3373 0.041 Uiso 1 1 calc R . .
N26 N 0.3561(3) 0.7182(3) 0.20711(17) 0.0335(9) Uani 1 1 d . . .
N511 N 0.0359(3) 0.2897(3) 0.32896(16) 0.0341(9) Uani 1 1 d . . .
H51A H 0.0116 0.2384 0.3442 0.041 Uiso 1 1 calc R . .
H51B H 0.0847 0.2857 0.3101 0.041 Uiso 1 1 calc R . .
N16 N 0.6153(3) 0.3055(3) 0.3686(2) 0.0497(12) Uani 1 1 d . . .
N719 N 0.3237(3) 0.2323(3) 0.2344(2) 0.0516(12) Uani 1 1 d . . .
H71A H 0.3258 0.175 0.2257 0.062 Uiso 1 1 calc R . .
H71B H 0.2698 0.2243 0.2136 0.062 Uiso 1 1 calc R . .
N819 N 0.5660(3) -0.1495(3) 0.20631(19) 0.0453(11) Uani 1 1 d . . .
H81A H 0.501 -0.1803 0.2077 0.054 Uiso 1 1 calc R . .
H81B H 0.5844 -0.086 0.2202 0.054 Uiso 1 1 calc R . .
N419 N 0.3353(3) -0.1455(3) 0.14361(18) 0.0458(11) Uani 1 1 d . . .
H41C H 0.3762 -0.0819 0.1547 0.055 Uiso 1 1 calc R . .
H41D H 0.3721 -0.1769 0.1452 0.055 Uiso 1 1 calc R . .
N519 N -0.1892(3) 0.2152(3) 0.2165(2) 0.0473(11) Uani 1 1 d . . .
H51C H -0.1792 0.181 0.1848 0.057 Uiso 1 1 calc R . .
H51D H -0.2377 0.1727 0.2311 0.057 Uiso 1 1 calc R . .
C33 C 0.0682(3) 0.0342(3) 0.1468(2) 0.0304(10) Uani 1 1 d . . .
N24 N 0.4376(3) 0.5003(3) 0.1508(2) 0.0553(14) Uani 1 1 d . . .
C34 C -0.1116(3) -0.0567(3) 0.1322(2) 0.0356(11) Uani 1 1 d . . .
C16 C 0.5868(3) 0.2245(3) 0.36036(19) 0.0307(10) Uani 1 1 d . . .
C414 C 0.0520(4) -0.3469(4) 0.1644(2) 0.0454(13) Uani 1 1 d . . .
H41E H 0.0147 -0.4078 0.1366 0.054 Uiso 1 1 calc R . .
H41F H 0.0196 -0.3064 0.1631 0.054 Uiso 1 1 calc R . .
N32 N -0.1186(3) -0.2646(3) 0.1441(2) 0.0528(13) Uani 1 1 d . . .
N815 N 0.6190(3) -0.3069(3) 0.2023(2) 0.0549(14) Uani 1 1 d . . .
H815 H 0.5574 -0.3543 0.2013 0.066 Uiso 1 1 calc R . .
N25 N 0.1583(4) 0.5007(3) 0.10622(17) 0.0486(12) Uani 1 1 d . . .
C36 C -0.1520(3) -0.0763(3) 0.2338(2) 0.0339(11) Uani 1 1 d . . .
C25 C 0.1942(4) 0.5017(3) 0.14738(19) 0.0325(11) Uani 1 1 d . . .
N919 N -0.0012(4) 0.1349(3) 0.06221(19) 0.0555(13) Uani 1 1 d . . .
H91A H -0.0337 0.0865 0.0788 0.067 Uiso 1 1 calc R . .
H91B H -0.009 0.1867 0.0801 0.067 Uiso 1 1 calc R . .
C412 C 0.0870(4) -0.2779(4) 0.2680(2) 0.0418(12) Uani 1 1 d . . .
H41G H 0.0514 -0.2412 0.2636 0.05 Uiso 1 1 calc R . .
H41H H 0.0755 -0.2959 0.3037 0.05 Uiso 1 1 calc R . .
N38 N -0.0039(3) -0.1050(4) 0.3190(2) 0.0514(12) Uani 1 1 d . . .
C37 C 0.1061(3) 0.0779(3) 0.2593(2) 0.0327(11) Uani 1 1 d . . .
C38 C -0.0091(3) -0.0829(3) 0.2790(2) 0.0358(11) Uani 1 1 d . . .
C27 C 0.3926(3) 0.5776(3) 0.2829(2) 0.0301(10) Uani 1 1 d . . .
C24 C 0.3767(4) 0.5010(3) 0.1758(2) 0.0371(12) Uani 1 1 d . . .
C31 C 0.0979(3) -0.0791(3) 0.19329(18) 0.0240(9) Uani 1 1 d . . .
C11 C 0.5780(3) -0.0387(3) 0.32886(19) 0.0309(10) Uani 1 1 d . . .
C32 C -0.0826(3) -0.1855(3) 0.1648(2) 0.0362(11) Uani 1 1 d . . .
C13 C 0.4170(3) -0.0137(3) 0.28678(19) 0.0353(11) Uani 1 1 d . . .
N811 N 0.6612(3) -0.2329(3) 0.3241(2) 0.0511(12) Uani 1 1 d . . .
H81C H 0.6903 -0.1801 0.3532 0.061 Uiso 1 1 calc R . .
H81D H 0.6034 -0.271 0.334 0.061 Uiso 1 1 calc R . .
C18 C 0.6953(3) 0.1391(3) 0.35671(19) 0.0295(10) Uani 1 1 d . . .
N18 N 0.7767(3) 0.1731(3) 0.3589(2) 0.0476(11) Uani 1 1 d . . .
N619 N 0.2067(3) -0.2037(3) 0.4175(2) 0.0480(11) Uani 1 1 d . . .
H61C H 0.2231 -0.1459 0.4099 0.058 Uiso 1 1 calc R . .
H61D H 0.1741 -0.249 0.3853 0.058 Uiso 1 1 calc R . .
C613 C 0.3792(5) -0.3887(4) 0.4476(2) 0.0552(16) Uani 1 1 d . . .
H61E H 0.4009 -0.4299 0.4621 0.066 Uiso 1 1 calc R . .
H61F H 0.3513 -0.4204 0.4083 0.066 Uiso 1 1 calc R . .
C17 C 0.5904(3) 0.1142(3) 0.43554(17) 0.0258(9) Uani 1 1 d . . .
C22 C 0.2607(3) 0.4141(3) 0.27862(18) 0.0254(9) Uani 1 1 d . . .
C23 C 0.2187(3) 0.3606(3) 0.17073(19) 0.0274(10) Uani 1 1 d . . .
N711 N 0.2640(3) 0.2433(3) 0.39145(18) 0.0452(12) Uani 1 1 d . . .
H71C H 0.1983 0.2195 0.389 0.054 Uiso 1 1 calc R . .
H71D H 0.2793 0.1981 0.3998 0.054 Uiso 1 1 calc R . .
C35 C -0.0394(3) 0.0895(3) 0.2231(2) 0.0301(10) Uani 1 1 d . . .
N36 N 0.7755(3) -0.0983(3) 0.2503(2) 0.0425(11) Uani 1 1 d . . .
N34 N -0.1605(3) -0.0650(3) 0.09435(19) 0.0430(11) Uani 1 1 d . . .
N13 N 0.3526(3) -0.0644(3) 0.25412(17) 0.0476(12) Uani 1 1 d . . .
C514 C -0.0408(4) 0.4357(4) 0.3653(2) 0.0498(14) Uani 1 1 d . . .
H51E H -0.0722 0.4696 0.3885 0.06 Uiso 1 1 calc R . .
H51F H 0.0096 0.4819 0.3489 0.06 Uiso 1 1 calc R . .
N911 N 0.2627(5) 0.1531(4) 0.0567(3) 0.112(3) Uani 1 1 d . . .
H91C H 0.2749 0.127 0.0836 0.134 Uiso 1 1 calc R . .
H91D H 0.2509 0.1104 0.0231 0.134 Uiso 1 1 calc R . .
C917 C -0.0100(7) 0.1890(5) -0.0209(2) 0.080(3) Uani 1 1 d . . .
H91E H -0.053 0.2195 -0.0125 0.096 Uiso 1 1 calc R . .
H91F H -0.0155 0.1675 -0.0618 0.096 Uiso 1 1 calc R . .
C714 C 0.4550(4) 0.4147(4) 0.3986(3) 0.0547(16) Uani 1 1 d . . .
H71E H 0.4264 0.4565 0.3924 0.066 Uiso 1 1 calc R . .
H71F H 0.5247 0.4547 0.4102 0.066 Uiso 1 1 calc R . .
C813 C 0.6817(5) -0.3688(5) 0.2719(4) 0.080(3) Uani 1 1 d . . .
H81E H 0.6141 -0.4096 0.2752 0.096 Uiso 1 1 calc R . .
H81F H 0.7181 -0.4058 0.273 0.096 Uiso 1 1 calc R . .
C913 C 0.3372(7) 0.2720(7) 0.0110(3) 0.112(4) Uani 1 1 d . . .
H91G H 0.3174 0.2183 -0.0221 0.134 Uiso 1 1 calc R . .
H91H H 0.4 0.3212 0.0062 0.134 Uiso 1 1 calc R . .
C418 C 0.2981(6) -0.1663(5) 0.0839(3) 0.075(2) Uani 1 1 d . . .
H41I H 0.3524 -0.151 0.0617 0.09 Uiso 1 1 calc R . .
H41J H 0.2665 -0.126 0.0798 0.09 Uiso 1 1 calc R . .
C612 C 0.4644(5) -0.2974(4) 0.4497(3) 0.0542(15) Uani 1 1 d . . .
H61G H 0.4875 -0.2608 0.4888 0.065 Uiso 1 1 calc R . .
H61H H 0.5167 -0.31 0.4341 0.065 Uiso 1 1 calc R . .
C816 C 0.6287(5) -0.2955(5) 0.1456(3) 0.069(2) Uani 1 1 d . . .
H81G H 0.6202 -0.3559 0.1207 0.083 Uiso 1 1 calc R . .
H81H H 0.6944 -0.2469 0.1446 0.083 Uiso 1 1 calc R . .
C918 C -0.0414(5) 0.1062(4) 0.0033(2) 0.0620(18) Uani 1 1 d . . .
H91I H -0.1124 0.0745 -0.0001 0.074 Uiso 1 1 calc R . .
H91J H -0.0203 0.0605 -0.0177 0.074 Uiso 1 1 calc R . .
C712 C 0.3051(4) 0.3262(4) 0.4395(2) 0.0491(14) Uani 1 1 d . . .
H71G H 0.2836 0.3062 0.4737 0.059 Uiso 1 1 calc R . .
H71H H 0.2816 0.3725 0.4347 0.059 Uiso 1 1 calc R . .
C413 C 0.0505(4) -0.3657(4) 0.2212(3) 0.0499(14) Uani 1 1 d . . .
H41K H -0.0162 -0.4083 0.2252 0.06 Uiso 1 1 calc R . .
H41L H 0.0901 -0.3991 0.2242 0.06 Uiso 1 1 calc R . .
C812 C 0.7213(5) -0.2844(5) 0.3212(4) 0.075(2) Uani 1 1 d . . .
H81I H 0.7217 -0.3055 0.3556 0.09 Uiso 1 1 calc R . .
H81J H 0.7883 -0.2415 0.3177 0.09 Uiso 1 1 calc R . .
N14 N 0.5979(4) 0.0885(4) 0.2247(2) 0.0803(19) Uani 1 1 d . . .
C513 C 0.0060(4) 0.3992(4) 0.4020(2) 0.0497(14) Uani 1 1 d . . .
H51G H 0.0364 0.448 0.4373 0.06 Uiso 1 1 calc R . .
H51H H -0.0441 0.3424 0.4109 0.06 Uiso 1 1 calc R . .
C614 C 0.3013(5) -0.3792(4) 0.4801(2) 0.0578(18) Uani 1 1 d . . .
H61I H 0.255 -0.4428 0.4831 0.069 Uiso 1 1 calc R . .
H61J H 0.331 -0.3403 0.5182 0.069 Uiso 1 1 calc R . .
C616 C 0.1748(4) -0.3324(4) 0.4929(2) 0.0516(16) Uani 1 1 d . . .
H61K H 0.1422 -0.3938 0.5027 0.062 Uiso 1 1 calc R . .
H61L H 0.2082 -0.2833 0.5277 0.062 Uiso 1 1 calc R . .
C916 C 0.0991(7) 0.2656(6) 0.0029(5) 0.121(4) Uani 1 1 d . . .
H91K H 0.1208 0.3106 -0.021 0.146 Uiso 1 1 calc R . .
H91L H 0.0992 0.3019 0.0404 0.146 Uiso 1 1 calc R . .
C14 C 0.5759(4) 0.0878(4) 0.2690(2) 0.0498(15) Uani 1 1 d . . .
C717 C 0.4982(4) 0.3351(5) 0.2524(3) 0.0592(17) Uani 1 1 d . . .
H71I H 0.5064 0.2805 0.2589 0.071 Uiso 1 1 calc R . .
H71J H 0.5531 0.3714 0.2342 0.071 Uiso 1 1 calc R . .
C517 C -0.2435(4) 0.3362(5) 0.2490(3) 0.0542(16) Uani 1 1 d . . .
H51I H -0.2746 0.371 0.2352 0.065 Uiso 1 1 calc R . .
H51J H -0.2894 0.2939 0.2694 0.065 Uiso 1 1 calc R . .
C416 C 0.1383(6) -0.2954(4) 0.0904(2) 0.068(2) Uani 1 1 d . . .
H41M H 0.1136 -0.2486 0.0894 0.081 Uiso 1 1 calc R . .
H41N H 0.0889 -0.3577 0.0686 0.081 Uiso 1 1 calc R . .
C512 C 0.0811(4) 0.3744(4) 0.3756(2) 0.0475(14) Uani 1 1 d . . .
H51K H 0.1268 0.4282 0.3621 0.057 Uiso 1 1 calc R . .
H51L H 0.1175 0.3624 0.4037 0.057 Uiso 1 1 calc R . .
C817 C 0.5562(5) -0.2664(5) 0.1237(3) 0.080(2) Uani 1 1 d . . .
H81K H 0.5527 -0.2789 0.0828 0.096 Uiso 1 1 calc R . .
H81L H 0.4921 -0.3064 0.1326 0.096 Uiso 1 1 calc R . .
C814 C 0.6858(5) -0.3444(4) 0.2163(4) 0.072(2) Uani 1 1 d . . .
H81M H 0.7521 -0.2971 0.2152 0.087 Uiso 1 1 calc R . .
H81N H 0.6727 -0.4021 0.187 0.087 Uiso 1 1 calc R . .
C718 C 0.4067(4) 0.2986(5) 0.2138(3) 0.0598(16) Uani 1 1 d . . .
H71K H 0.3953 0.3527 0.2095 0.072 Uiso 1 1 calc R . .
H71L H 0.4139 0.2664 0.1768 0.072 Uiso 1 1 calc R . .
C914 C 0.2670(7) 0.3111(6) 0.0105(4) 0.106(4) Uani 1 1 d . . .
H91M H 0.2715 0.3391 -0.0216 0.128 Uiso 1 1 calc R . .
H91N H 0.2807 0.3613 0.0449 0.128 Uiso 1 1 calc R . .
N915 N 0.1671(5) 0.2310(4) 0.0067(3) 0.090(2) Uani 1 1 d . . .
H915 H 0.1566 0.1852 -0.0259 0.108 Uiso 1 1 calc R . .
N15 N 0.3694(4) 0.1253(4) 0.4012(3) 0.088(2) Uani 1 1 d . . .
C713 C 0.4120(4) 0.3718(4) 0.4451(3) 0.0520(16) Uani 1 1 d . . .
H71M H 0.4341 0.3238 0.4481 0.062 Uiso 1 1 calc R . .
H71N H 0.4371 0.4218 0.4802 0.062 Uiso 1 1 calc R . .
C618 C 0.1381(4) -0.2145(5) 0.4588(3) 0.0602(16) Uani 1 1 d . . .
H61M H 0.0842 -0.2041 0.4451 0.072 Uiso 1 1 calc R . .
H61N H 0.1707 -0.1667 0.4941 0.072 Uiso 1 1 calc R . .
C617 C 0.1003(4) -0.3112(4) 0.4683(3) 0.0575(17) Uani 1 1 d . . .
H61O H 0.0692 -0.3582 0.4325 0.069 Uiso 1 1 calc R . .
H61P H 0.0503 -0.3189 0.4934 0.069 Uiso 1 1 calc R . .
C912 C 0.3515(7) 0.2408(5) 0.0566(4) 0.100(3) Uani 1 1 d . . .
H91O H 0.3637 0.29 0.0912 0.12 Uiso 1 1 calc R . .
H91P H 0.4076 0.2271 0.0542 0.12 Uiso 1 1 calc R . .
C417 C 0.2270(7) -0.2693(5) 0.0624(3) 0.084(3) Uani 1 1 d . . .
H41O H 0.2089 -0.2826 0.022 0.101 Uiso 1 1 calc R . .
H41P H 0.2581 -0.3093 0.0683 0.101 Uiso 1 1 calc R . .
C15 C 0.4297(4) 0.1092(4) 0.3795(3) 0.066(2) Uani 1 1 d . . .
C716 C 0.5005(4) 0.3965(4) 0.3069(3) 0.0558(17) Uani 1 1 d . . .
H71O H 0.5677 0.4325 0.3251 0.067 Uiso 1 1 calc R . .
H71P H 0.4783 0.4428 0.3003 0.067 Uiso 1 1 calc R . .
C818 C 0.5796(4) -0.1632(5) 0.1471(3) 0.0626(17) Uani 1 1 d . . .
H81O H 0.6468 -0.1221 0.1431 0.075 Uiso 1 1 calc R . .
H81P H 0.5367 -0.1463 0.1267 0.075 Uiso 1 1 calc R . .
C518 C -0.2250(4) 0.2762(5) 0.1998(2) 0.0557(16) Uani 1 1 d . . .
H51M H -0.2854 0.2369 0.1741 0.067 Uiso 1 1 calc R . .
H51N H -0.1776 0.3178 0.1797 0.067 Uiso 1 1 calc R . .
C516 C -0.1563(4) 0.4060(4) 0.2887(3) 0.0536(15) Uani 1 1 d . . .
H51O H -0.1738 0.4491 0.3156 0.064 Uiso 1 1 calc R . .
H51P H -0.1076 0.4446 0.268 0.064 Uiso 1 1 calc R . .
N37 N 0.1725(3) 0.1409(3) 0.28614(19) 0.0424(11) Uani 1 1 d . . .
O1 O 0.1946(3) -0.0617(3) 0.36150(18) 0.0566(11) Uani 1 1 d . . .
H1A H 0.1403 -0.0611 0.3577 0.085 Uiso 1 1 d R . .
H1B H 0.237 -0.0041 0.3723 0.085 Uiso 1 1 d R . .
O2 O 0.3731(3) 0.0601(3) 0.5208(2) 0.0844(16) Uani 1 1 d . . .
H2A H 0.372 0.0058 0.5179 0.127 Uiso 1 1 d R . .
H2B H 0.3599 0.0626 0.4876 0.127 Uiso 1 1 d R . .
O3 O 0.3181(4) 0.0664(3) 0.1493(3) 0.111(2) Uani 1 1 d . . .
H3A H 0.2752 0.0145 0.1543 0.167 Uiso 1 1 d R . .
H3B H 0.371 0.0614 0.1495 0.167 Uiso 1 1 d R . .
O4 O -0.0557(4) 0.2869(4) 0.1106(2) 0.0970(19) Uani 1 1 d . . .
H4A H -0.0246 0.3167 0.1433 0.146 Uiso 1 1 d R . .
H4B H -0.0764 0.3221 0.1 0.146 Uiso 1 1 d R . .
O5 O -0.2205(4) -0.0681(4) 0.4259(3) 0.115(2) Uani 1 1 d . . .
H5A H -0.2671 -0.0656 0.4421 0.172 Uiso 1 1 d R . .
H5B H -0.1733 -0.0474 0.4505 0.172 Uiso 1 1 d R . .
O6 O 0.1199(4) -0.0668(4) 0.6371(2) 0.106(2) Uani 1 1 d . . .
H6A H 0.1507 -0.099 0.6384 0.158 Uiso 1 1 d R . .
H6B H 0.1492 -0.0272 0.6183 0.158 Uiso 1 1 d R . .
O7 O -0.0625(4) -0.1859(5) 0.5752(3) 0.124(2) Uani 1 1 d . . .
H7A H -0.0074 -0.1501 0.5938 0.187 Uiso 1 1 d R . .
H7B H -0.0714 -0.1694 0.547 0.187 Uiso 1 1 d R . .
O8 O 0.4862(4) 0.0536(6) 0.1271(2) 0.141(3) Uani 1 1 d . . .
H8A H 0.5366 0.0896 0.1504 0.211 Uiso 1 1 d R . .
H8B H 0.4551 0.0841 0.1242 0.211 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 0 '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 0.006 '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
C15 Mo1 C14 119.7(3) . .
C15 Mo1 C11 143.09(19) . .
C14 Mo1 C11 81.9(2) . .
C15 Mo1 C17 82.3(3) . .
C14 Mo1 C17 145.70(18) . .
C11 Mo1 C17 95.33(17) . .
C15 Mo1 C13 76.5(2) . .
C14 Mo1 C13 69.10(18) . .
C11 Mo1 C13 85.62(19) . .
C17 Mo1 C13 145.07(17) . .
C15 Mo1 C12 72.8(2) . .
C14 Mo1 C12 134.85(18) . .
C11 Mo1 C12 71.14(17) . .
C17 Mo1 C12 74.12(15) . .
C13 Mo1 C12 73.22(16) . .
C15 Mo1 C16 71.09(19) . .
C14 Mo1 C16 80.1(2) . .
C11 Mo1 C16 145.56(17) . .
C17 Mo1 C16 83.59(16) . .
C13 Mo1 C16 114.51(18) . .
C12 Mo1 C16 139.59(17) . .
C15 Mo1 C18 138.52(19) . .
C14 Mo1 C18 73.48(19) . .
C11 Mo1 C18 73.41(17) . .
C17 Mo1 C18 73.00(17) . .
C13 Mo1 C18 139.19(18) . .
C12 Mo1 C18 128.26(16) . .
C16 Mo1 C18 73.41(17) . .
C22 Mo2 C23 74.67(16) . .
C22 Mo2 C21 77.87(15) . .
C23 Mo2 C21 74.07(16) . .
C22 Mo2 C25 144.52(17) . .
C23 Mo2 C25 75.41(16) . .
C21 Mo2 C25 75.96(17) . .
C22 Mo2 C24 102.77(18) . .
C23 Mo2 C24 70.73(17) . .
C21 Mo2 C24 143.11(16) . .
C25 Mo2 C24 84.76(19) . .
C22 Mo2 C28 84.93(16) . .
C23 Mo2 C28 142.65(16) . .
C21 Mo2 C28 71.20(16) . .
C25 Mo2 C28 108.45(16) . .
C24 Mo2 C28 145.56(17) . .
C22 Mo2 C26 144.32(16) . .
C23 Mo2 C26 136.48(16) . .
C21 Mo2 C26 121.61(15) . .
C25 Mo2 C26 70.93(17) . .
C24 Mo2 C26 79.38(17) . .
C28 Mo2 C26 75.57(16) . .
C22 Mo2 C27 71.70(16) . .
C23 Mo2 C27 124.24(16) . .
C21 Mo2 C27 136.55(17) . .
C25 Mo2 C27 142.68(17) . .
C24 Mo2 C27 75.00(18) . .
C28 Mo2 C27 75.83(17) . .
C26 Mo2 C27 74.67(16) . .
C33 Mo3 C36 142.93(18) . .
C33 Mo3 C37 78.96(18) . .
C36 Mo3 C37 116.63(19) . .
C33 Mo3 C32 106.92(18) . .
C36 Mo3 C32 80.11(17) . .
C37 Mo3 C32 144.64(18) . .
C33 Mo3 C31 73.09(16) . .
C36 Mo3 C31 141.12(17) . .
C37 Mo3 C31 76.15(16) . .
C32 Mo3 C31 72.67(16) . .
C33 Mo3 C35 81.80(17) . .
C36 Mo3 C35 73.29(17) . .
C37 Mo3 C35 71.12(16) . .
C32 Mo3 C35 143.62(17) . .
C31 Mo3 C35 141.85(15) . .
C33 Mo3 C38 144.27(17) . .
C36 Mo3 C38 71.68(19) . .
C37 Mo3 C38 74.06(18) . .
C32 Mo3 C38 83.45(19) . .
C31 Mo3 C38 77.99(17) . .
C35 Mo3 C38 110.33(18) . .
C33 Mo3 C34 71.35(18) . .
C36 Mo3 C34 76.41(19) . .
C37 Mo3 C34 138.64(18) . .
C32 Mo3 C34 73.29(18) . .
C31 Mo3 C34 119.69(17) . .
C35 Mo3 C34 76.62(17) . .
C38 Mo3 C34 143.17(18) . .
N411 Cu4 N419 158.80(17) . .
N411 Cu4 N13 86.67(16) . .
N419 Cu4 N13 85.09(19) . .
N411 Cu4 N415 92.81(17) . .
N419 Cu4 N415 91.98(19) . .
N13 Cu4 N415 170.07(19) . .
N411 Cu4 N31 98.76(15) . .
N419 Cu4 N31 101.57(16) . .
N13 Cu4 N31 96.66(17) . .
N415 Cu4 N31 93.22(14) . .
N519 Cu5 N511 164.57(18) . .
N519 Cu5 N35 86.40(17) . .
N511 Cu5 N35 83.67(16) . .
N519 Cu5 N515 90.75(17) . .
N511 Cu5 N515 95.64(16) . .
N35 Cu5 N515 164.40(17) . .
N519 Cu5 N21 99.63(17) . .
N511 Cu5 N21 93.76(15) . .
N35 Cu5 N21 100.24(16) . .
N515 Cu5 N21 95.36(15) . .
N619 Cu6 N12 88.31(17) . .
N619 Cu6 N611 157.18(19) . .
N12 Cu6 N611 85.20(16) . .
N619 Cu6 N615 88.46(19) . .
N12 Cu6 N615 170.59(15) . .
N611 Cu6 N615 94.43(18) . .
N619 Cu6 N17 104.85(19) . 2_656
N12 Cu6 N17 96.26(15) . 2_656
N611 Cu6 N17 97.60(17) . 2_656
N615 Cu6 N17 93.11(15) . 2_656
N37 Cu7 N711 86.22(18) . .
N37 Cu7 N719 83.95(19) . .
N711 Cu7 N719 166.11(18) . .
N37 Cu7 N715 164.97(16) . .
N711 Cu7 N715 92.60(18) . .
N719 Cu7 N715 94.36(19) . .
N37 Cu7 N22 99.27(15) . .
N711 Cu7 N22 99.06(16) . .
N719 Cu7 N22 92.20(17) . .
N715 Cu7 N22 95.71(15) . .
N811 Cu8 N819 163.60(18) . .
N811 Cu8 N11 86.00(19) . .
N819 Cu8 N11 82.73(19) . .
N811 Cu8 N815 93.2(2) . .
N819 Cu8 N815 94.1(2) . .
N11 Cu8 N815 162.72(17) . .
N811 Cu8 N36 97.52(18) . .
N819 Cu8 N36 96.34(18) . .
N11 Cu8 N36 101.23(16) . .
N815 Cu8 N36 95.99(17) . .
N33 Cu9 N911 88.4(2) . .
N33 Cu9 N915 164.1(2) . .
N911 Cu9 N915 86.2(3) . .
N33 Cu9 N919 86.31(18) . .
N911 Cu9 N919 158.8(2) . .
N915 Cu9 N919 93.4(3) . .
N33 Cu9 N23 94.34(16) . .
N911 Cu9 N23 100.6(2) . .
N915 Cu9 N23 101.4(2) . .
N919 Cu9 N23 100.32(18) . .
C33 N33 Cu9 154.2(4) . .
C11 N11 Cu8 151.1(4) . .
C17 N17 Cu6 160.1(4) . 2_656
C35 N35 Cu5 166.1(4) . .
N12 C12 Mo1 177.5(4) . .
C716 N715 C714 108.0(4) . .
C716 N715 Cu7 116.7(3) . .
C714 N715 Cu7 113.9(3) . .
C716 N715 H715 105.8 . .
C714 N715 H715 105.8 . .
Cu7 N715 H715 105.8 . .
N28 C28 Mo2 178.8(4) . .
C416 N415 C414 107.2(5) . .
C416 N415 Cu4 114.3(4) . .
C414 N415 Cu4 116.8(3) . .
C416 N415 H415 105.9 . .
C414 N415 H415 105.9 . .
Cu4 N415 H415 105.9 . .
N26 C26 Mo2 178.0(4) . .
N21 C21 Mo2 176.3(4) . .
C614 N615 C616 107.9(4) . .
C614 N615 Cu6 117.3(4) . .
C616 N615 Cu6 114.0(3) . .
C614 N615 H615 105.5 . .
C616 N615 H615 105.5 . .
Cu6 N615 H615 105.5 . .
C612 N611 Cu6 120.2(4) . .
C612 N611 H61A 107.3 . .
Cu6 N611 H61A 107.3 . .
C612 N611 H61B 107.3 . .
Cu6 N611 H61B 107.3 . .
H61A N611 H61B 106.9 . .
C31 N31 Cu4 157.1(4) . .
C21 N21 Cu5 143.6(3) . .
C12 N12 Cu6 171.9(4) . .
C22 N22 Cu7 142.4(4) . .
C412 N411 Cu4 121.3(3) . .
C412 N411 H41A 107 . .
Cu4 N411 H41A 107 . .
C412 N411 H41B 107 . .
Cu4 N411 H41B 107 . .
H41A N411 H41B 106.8 . .
C23 N23 Cu9 165.5(4) . .
C514 N515 C516 107.9(4) . .
C514 N515 Cu5 116.1(3) . .
C516 N515 Cu5 114.9(3) . .
C514 N515 H515 105.7 . .
C516 N515 H515 105.7 . .
Cu5 N515 H515 105.7 . .
C512 N511 Cu5 123.1(3) . .
C512 N511 H51A 106.6 . .
Cu5 N511 H51A 106.6 . .
C512 N511 H51B 106.6 . .
Cu5 N511 H51B 106.6 . .
H51A N511 H51B 106.5 . .
C718 N719 Cu7 123.3(4) . .
C718 N719 H71A 106.5 . .
Cu7 N719 H71A 106.5 . .
C718 N719 H71B 106.5 . .
Cu7 N719 H71B 106.5 . .
H71A N719 H71B 106.5 . .
C818 N819 Cu8 121.9(4) . .
C818 N819 H81A 106.9 . .
Cu8 N819 H81A 106.9 . .
C818 N819 H81B 106.9 . .
Cu8 N819 H81B 106.9 . .
H81A N819 H81B 106.7 . .
C418 N419 Cu4 121.0(4) . .
C418 N419 H41C 107.1 . .
Cu4 N419 H41C 107.1 . .
C418 N419 H41D 107.1 . .
Cu4 N419 H41D 107.1 . .
H41C N419 H41D 106.8 . .
C518 N519 Cu5 120.6(4) . .
C518 N519 H51C 107.2 . .
Cu5 N519 H51C 107.2 . .
C518 N519 H51D 107.2 . .
Cu5 N519 H51D 107.2 . .
H51C N519 H51D 106.8 . .
N33 C33 Mo3 176.3(4) . .
N34 C34 Mo3 177.9(4) . .
N16 C16 Mo1 176.7(4) . .
N415 C414 C413 114.1(4) . .
N415 C414 H41E 108.7 . .
C413 C414 H41E 108.7 . .
N415 C414 H41F 108.7 . .
C413 C414 H41F 108.7 . .
H41E C414 H41F 107.6 . .
C816 N815 C814 107.6(5) . .
C816 N815 Cu8 114.7(4) . .
C814 N815 Cu8 114.7(4) . .
C816 N815 H815 106.4 . .
C814 N815 H815 106.4 . .
Cu8 N815 H815 106.4 . .
N36 C36 Mo3 179.0(5) 1_455 .
N25 C25 Mo2 178.5(4) . .
C918 N919 Cu9 110.7(4) . .
C918 N919 H91A 109.5 . .
Cu9 N919 H91A 109.5 . .
C918 N919 H91B 109.5 . .
Cu9 N919 H91B 109.5 . .
H91A N919 H91B 108.1 . .
N411 C412 C413 110.9(4) . .
N411 C412 H41G 109.5 . .
C413 C412 H41G 109.5 . .
N411 C412 H41H 109.5 . .
C413 C412 H41H 109.5 . .
H41G C412 H41H 108.1 . .
N37 C37 Mo3 176.0(5) . .
N38 C38 Mo3 178.0(5) . .
N27 C27 Mo2 178.2(4) . .
N24 C24 Mo2 178.9(5) . .
N31 C31 Mo3 179.7(5) . .
N11 C11 Mo1 178.8(4) . .
N32 C32 Mo3 179.6(5) . .
N13 C13 Mo1 176.5(5) . .
C812 N811 Cu8 122.8(5) . .
C812 N811 H81C 106.6 . .
Cu8 N811 H81C 106.6 . .
C812 N811 H81D 106.6 . .
Cu8 N811 H81D 106.6 . .
H81C N811 H81D 106.6 . .
N18 C18 Mo1 177.8(4) . .
C618 N619 Cu6 120.3(4) . .
C618 N619 H61C 107.3 . .
Cu6 N619 H61C 107.3 . .
C618 N619 H61D 107.3 . .
Cu6 N619 H61D 107.3 . .
H61C N619 H61D 106.9 . .
C612 C613 C614 114.4(5) . .
C612 C613 H61E 108.7 . .
C614 C613 H61E 108.7 . .
C612 C613 H61F 108.7 . .
C614 C613 H61F 108.7 . .
H61E C613 H61F 107.6 . .
N17 C17 Mo1 177.1(4) . .
N22 C22 Mo2 178.6(4) . .
N23 C23 Mo2 177.1(4) . .
C712 N711 Cu7 120.9(3) . .
C712 N711 H71C 107.1 . .
Cu7 N711 H71C 107.1 . .
C712 N711 H71D 107.1 . .
Cu7 N711 H71D 107.1 . .
H71C N711 H71D 106.8 . .
N35 C35 Mo3 179.0(4) . .
C36 N36 Cu8 158.1(4) 1_655 .
C13 N13 Cu4 167.4(5) . .
N515 C514 C513 113.8(4) . .
N515 C514 H51E 108.8 . .
C513 C514 H51E 108.8 . .
N515 C514 H51F 108.8 . .
C513 C514 H51F 108.8 . .
H51E C514 H51F 107.7 . .
C912 N911 Cu9 116.9(5) . .
C912 N911 H91C 108.1 . .
Cu9 N911 H91C 108.1 . .
C912 N911 H91D 108.1 . .
Cu9 N911 H91D 108.1 . .
H91C N911 H91D 107.3 . .
C918 C917 C916 112.1(5) . .
C918 C917 H91E 109.2 . .
C916 C917 H91E 109.2 . .
C918 C917 H91F 109.2 . .
C916 C917 H91F 109.2 . .
H91E C917 H91F 107.9 . .
N715 C714 C713 114.6(4) . .
N715 C714 H71E 108.6 . .
C713 C714 H71E 108.6 . .
N715 C714 H71F 108.6 . .
C713 C714 H71F 108.6 . .
H71E C714 H71F 107.6 . .
C812 C813 C814 114.4(6) . .
C812 C813 H81E 108.7 . .
C814 C813 H81E 108.7 . .
C812 C813 H81F 108.7 . .
C814 C813 H81F 108.7 . .
H81E C813 H81F 107.6 . .
C912 C913 C914 119.2(9) . .
C912 C913 H91G 107.5 . .
C914 C913 H91G 107.5 . .
C912 C913 H91H 107.5 . .
C914 C913 H91H 107.5 . .
H91G C913 H91H 107 . .
N419 C418 C417 110.9(5) . .
N419 C418 H41I 109.5 . .
C417 C418 H41I 109.5 . .
N419 C418 H41J 109.5 . .
C417 C418 H41J 109.5 . .
H41I C418 H41J 108.1 . .
N611 C612 C613 110.9(5) . .
N611 C612 H61G 109.5 . .
C613 C612 H61G 109.5 . .
N611 C612 H61H 109.5 . .
C613 C612 H61H 109.5 . .
H61G C612 H61H 108 . .
N815 C816 C817 113.0(5) . .
N815 C816 H81G 109 . .
C817 C816 H81G 109 . .
N815 C816 H81H 109 . .
C817 C816 H81H 109 . .
H81G C816 H81H 107.8 . .
N919 C918 C917 111.0(5) . .
N919 C918 H91I 109.4 . .
C917 C918 H91I 109.4 . .
N919 C918 H91J 109.4 . .
C917 C918 H91J 109.4 . .
H91I C918 H91J 108 . .
N711 C712 C713 110.7(5) . .
N711 C712 H71G 109.5 . .
C713 C712 H71G 109.5 . .
N711 C712 H71H 109.5 . .
C713 C712 H71H 109.5 . .
H71G C712 H71H 108.1 . .
C412 C413 C414 113.9(4) . .
C412 C413 H41K 108.8 . .
C414 C413 H41K 108.8 . .
C412 C413 H41L 108.8 . .
C414 C413 H41L 108.8 . .
H41K C413 H41L 107.7 . .
N811 C812 C813 109.9(6) . .
N811 C812 H81I 109.7 . .
C813 C812 H81I 109.7 . .
N811 C812 H81J 109.7 . .
C813 C812 H81J 109.7 . .
H81I C812 H81J 108.2 . .
C512 C513 C514 113.1(5) . .
C512 C513 H51G 109 . .
C514 C513 H51G 109 . .
C512 C513 H51H 109 . .
C514 C513 H51H 109 . .
H51G C513 H51H 107.8 . .
N615 C614 C613 114.7(4) . .
N615 C614 H61I 108.6 . .
C613 C614 H61I 108.6 . .
N615 C614 H61J 108.6 . .
C613 C614 H61J 108.6 . .
H61I C614 H61J 107.6 . .
C617 C616 N615 114.9(4) . .
C617 C616 H61K 108.6 . .
N615 C616 H61K 108.6 . .
C617 C616 H61L 108.6 . .
N615 C616 H61L 108.6 . .
H61K C616 H61L 107.5 . .
N915 C916 C917 117.2(6) . .
N915 C916 H91K 108 . .
C917 C916 H91K 108 . .
N915 C916 H91L 108 . .
C917 C916 H91L 108 . .
H91K C916 H91L 107.2 . .
N14 C14 Mo1 174.1(6) . .
C716 C717 C718 113.7(5) . .
C716 C717 H71I 108.8 . .
C718 C717 H71I 108.8 . .
C716 C717 H71J 108.8 . .
C718 C717 H71J 108.8 . .
H71I C717 H71J 107.7 . .
C516 C517 C518 115.1(5) . .
C516 C517 H51I 108.5 . .
C518 C517 H51I 108.5 . .
C516 C517 H51J 108.5 . .
C518 C517 H51J 108.5 . .
H51I C517 H51J 107.5 . .
N415 C416 C417 115.7(6) . .
N415 C416 H41M 108.3 . .
C417 C416 H41M 108.3 . .
N415 C416 H41N 108.3 . .
C417 C416 H41N 108.3 . .
H41M C416 H41N 107.4 . .
N511 C512 C513 110.7(4) . .
N511 C512 H51K 109.5 . .
C513 C512 H51K 109.5 . .
N511 C512 H51L 109.5 . .
C513 C512 H51L 109.5 . .
H51K C512 H51L 108.1 . .
C818 C817 C816 114.2(6) . .
C818 C817 H81K 108.7 . .
C816 C817 H81K 108.7 . .
C818 C817 H81L 108.7 . .
C816 C817 H81L 108.7 . .
H81K C817 H81L 107.6 . .
N815 C814 C813 116.3(5) . .
N815 C814 H81M 108.2 . .
C813 C814 H81M 108.2 . .
N815 C814 H81N 108.2 . .
C813 C814 H81N 108.2 . .
H81M C814 H81N 107.4 . .
N719 C718 C717 111.8(5) . .
N719 C718 H71K 109.3 . .
C717 C718 H71K 109.3 . .
N719 C718 H71L 109.3 . .
C717 C718 H71L 109.3 . .
H71K C718 H71L 107.9 . .
C913 C914 N915 108.2(7) . .
C913 C914 H91M 110.1 . .
N915 C914 H91M 110.1 . .
C913 C914 H91N 110.1 . .
N915 C914 H91N 110.1 . .
H91M C914 H91N 108.4 . .
C916 N915 C914 109.0(7) . .
C916 N915 Cu9 107.7(6) . .
C914 N915 Cu9 116.1(5) . .
C916 N915 H915 107.9 . .
C914 N915 H915 107.9 . .
Cu9 N915 H915 107.9 . .
C712 C713 C714 115.3(5) . .
C712 C713 H71M 108.4 . .
C714 C713 H71M 108.4 . .
C712 C713 H71N 108.4 . .
C714 C713 H71N 108.4 . .
H71M C713 H71N 107.5 . .
N619 C618 C617 110.0(5) . .
N619 C618 H61M 109.7 . .
C617 C618 H61M 109.7 . .
N619 C618 H61N 109.7 . .
C617 C618 H61N 109.7 . .
H61M C618 H61N 108.2 . .
C618 C617 C616 114.3(5) . .
C618 C617 H61O 108.7 . .
C616 C617 H61O 108.7 . .
C618 C617 H61P 108.7 . .
C616 C617 H61P 108.7 . .
H61O C617 H61P 107.6 . .
C913 C912 N911 107.6(9) . .
C913 C912 H91O 110.2 . .
N911 C912 H91O 110.2 . .
C913 C912 H91P 110.2 . .
N911 C912 H91P 110.2 . .
H91O C912 H91P 108.5 . .
C416 C417 C418 112.5(6) . .
C416 C417 H41O 109.1 . .
C418 C417 H41O 109.1 . .
C416 C417 H41P 109.1 . .
C418 C417 H41P 109.1 . .
H41O C417 H41P 107.8 . .
N15 C15 Mo1 173.1(7) . .
N715 C716 C717 114.3(4) . .
N715 C716 H71O 108.7 . .
C717 C716 H71O 108.7 . .
N715 C716 H71P 108.7 . .
C717 C716 H71P 108.7 . .
H71O C716 H71P 107.6 . .
N819 C818 C817 108.3(6) . .
N819 C818 H81O 110 . .
C817 C818 H81O 110 . .
N819 C818 H81P 110 . .
C817 C818 H81P 110 . .
H81O C818 H81P 108.4 . .
N519 C518 C517 111.5(5) . .
N519 C518 H51M 109.3 . .
C517 C518 H51M 109.3 . .
N519 C518 H51N 109.3 . .
C517 C518 H51N 109.3 . .
H51M C518 H51N 108 . .
C517 C516 N515 113.2(5) . .
C517 C516 H51O 108.9 . .
N515 C516 H51O 108.9 . .
C517 C516 H51P 108.9 . .
N515 C516 H51P 108.9 . .
H51O C516 H51P 107.8 . .
C37 N37 Cu7 166.0(5) . .
H1A O1 H1B 107 . .
H2A O2 H2B 106 . .
H3A O3 H3B 106.2 . .
H4A O4 H4B 106.8 . .
H5A O5 H5B 107.2 . .
H6A O6 H6B 107.1 . .
H7A O7 H7B 113.2 . .
H8A O8 H8B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C15 2.116(6) .
Mo1 C14 2.120(5) .
Mo1 C11 2.133(5) .
Mo1 C17 2.135(4) .
Mo1 C13 2.153(4) .
Mo1 C12 2.158(4) .
Mo1 C16 2.161(5) .
Mo1 C18 2.180(5) .
Mo2 C22 2.145(5) .
Mo2 C23 2.162(5) .
Mo2 C21 2.162(4) .
Mo2 C25 2.163(5) .
Mo2 C24 2.166(5) .
Mo2 C28 2.169(5) .
Mo2 C26 2.172(4) .
Mo2 C27 2.177(5) .
Mo3 C33 2.126(5) .
Mo3 C36 2.139(5) .
Mo3 C37 2.153(4) .
Mo3 C32 2.163(5) .
Mo3 C31 2.164(4) .
Mo3 C35 2.171(5) .
Mo3 C38 2.174(6) .
Mo3 C34 2.179(5) .
Cu4 N411 2.011(4) .
Cu4 N419 2.021(4) .
Cu4 N13 2.022(4) .
Cu4 N415 2.040(4) .
Cu4 N31 2.218(4) .
Cu5 N519 2.019(4) .
Cu5 N511 2.021(4) .
Cu5 N35 2.026(4) .
Cu5 N515 2.057(4) .
Cu5 N21 2.229(4) .
Cu6 N619 1.992(5) .
Cu6 N12 2.008(4) .
Cu6 N611 2.013(4) .
Cu6 N615 2.066(4) .
Cu6 N17 2.149(4) 2_656
Cu7 N37 2.012(4) .
Cu7 N711 2.016(5) .
Cu7 N719 2.035(5) .
Cu7 N715 2.056(4) .
Cu7 N22 2.190(4) .
Cu8 N811 2.007(5) .
Cu8 N819 2.012(5) .
Cu8 N11 2.029(4) .
Cu8 N815 2.060(4) .
Cu8 N36 2.153(4) .
Cu9 N33 1.987(4) .
Cu9 N911 2.012(7) .
Cu9 N915 2.013(6) .
Cu9 N919 2.055(5) .
Cu9 N23 2.159(4) .
N33 C33 1.149(6) .
N27 C27 1.142(6) .
N11 C11 1.148(6) .
N17 C17 1.142(5) .
N17 Cu6 2.149(4) 2_656
N35 C35 1.137(6) .
C12 N12 1.143(5) .
N715 C716 1.474(8) .
N715 C714 1.492(7) .
N715 H715 0.93 .
C28 N28 1.146(6) .
N415 C416 1.479(7) .
N415 C414 1.487(7) .
N415 H415 0.93 .
C26 N26 1.135(5) .
C21 N21 1.146(5) .
N615 C614 1.470(7) .
N615 C616 1.500(7) .
N615 H615 0.93 .
N611 C612 1.488(7) .
N611 H61A 0.92 .
N611 H61B 0.92 .
N31 C31 1.145(5) .
N22 C22 1.155(5) .
N411 C412 1.489(6) .
N411 H41A 0.92 .
N411 H41B 0.92 .
N23 C23 1.148(6) .
N515 C514 1.483(6) .
N515 C516 1.496(7) .
N515 H515 0.93 .
N511 C512 1.473(6) .
N511 H51A 0.92 .
N511 H51B 0.92 .
N16 C16 1.156(6) .
N719 C718 1.470(8) .
N719 H71A 0.92 .
N719 H71B 0.92 .
N819 C818 1.476(8) .
N819 H81A 0.92 .
N819 H81B 0.92 .
N419 C418 1.495(8) .
N419 H41C 0.92 .
N419 H41D 0.92 .
N519 C518 1.448(7) .
N519 H51C 0.92 .
N519 H51D 0.92 .
N24 C24 1.149(6) .
C34 N34 1.145(6) .
C414 C413 1.507(8) .
C414 H41E 0.99 .
C414 H41F 0.99 .
N32 C32 1.142(6) .
N815 C816 1.466(9) .
N815 C814 1.479(8) .
N815 H815 0.93 .
N25 C25 1.150(6) .
C36 N36 1.143(6) 1_455
N919 C918 1.475(7) .
N919 H91A 0.92 .
N919 H91B 0.92 .
C412 C413 1.504(8) .
C412 H41G 0.99 .
C412 H41H 0.99 .
N38 C38 1.138(7) .
C37 N37 1.150(6) .
C13 N13 1.143(6) .
N811 C812 1.492(7) .
N811 H81C 0.92 .
N811 H81D 0.92 .
C18 N18 1.139(6) .
N619 C618 1.480(7) .
N619 H61C 0.92 .
N619 H61D 0.92 .
C613 C612 1.488(8) .
C613 C614 1.517(9) .
C613 H61E 0.99 .
C613 H61F 0.99 .
N711 C712 1.476(7) .
N711 H71C 0.92 .
N711 H71D 0.92 .
N36 C36 1.143(6) 1_655
C514 C513 1.512(8) .
C514 H51E 0.99 .
C514 H51F 0.99 .
N911 C912 1.496(9) .
N911 H91C 0.92 .
N911 H91D 0.92 .
C917 C918 1.480(9) .
C917 C916 1.612(12) .
C917 H91E 0.99 .
C917 H91F 0.99 .
C714 C713 1.498(9) .
C714 H71E 0.99 .
C714 H71F 0.99 .
C813 C812 1.506(11) .
C813 C814 1.514(11) .
C813 H81E 0.99 .
C813 H81F 0.99 .
C913 C912 1.388(13) .
C913 C914 1.480(14) .
C913 H91G 0.99 .
C913 H91H 0.99 .
C418 C417 1.513(10) .
C418 H41I 0.99 .
C418 H41J 0.99 .
C612 H61G 0.99 .
C612 H61H 0.99 .
C816 C817 1.526(11) .
C816 H81G 0.99 .
C816 H81H 0.99 .
C918 H91I 0.99 .
C918 H91J 0.99 .
C712 C713 1.490(8) .
C712 H71G 0.99 .
C712 H71H 0.99 .
C413 H41K 0.99 .
C413 H41L 0.99 .
C812 H81I 0.99 .
C812 H81J 0.99 .
N14 C14 1.163(7) .
C513 C512 1.512(8) .
C513 H51G 0.99 .
C513 H51H 0.99 .
C614 H61I 0.99 .
C614 H61J 0.99 .
C616 C617 1.496(9) .
C616 H61K 0.99 .
C616 H61L 0.99 .
C916 N915 1.403(11) .
C916 H91K 0.99 .
C916 H91L 0.99 .
C717 C716 1.490(9) .
C717 C718 1.507(8) .
C717 H71I 0.99 .
C717 H71J 0.99 .
C517 C516 1.494(9) .
C517 C518 1.508(9) .
C517 H51I 0.99 .
C517 H51J 0.99 .
C416 C417 1.495(11) .
C416 H41M 0.99 .
C416 H41N 0.99 .
C512 H51K 0.99 .
C512 H51L 0.99 .
C817 C818 1.519(10) .
C817 H81K 0.99 .
C817 H81L 0.99 .
C814 H81M 0.99 .
C814 H81N 0.99 .
C718 H71K 0.99 .
C718 H71L 0.99 .
C914 N915 1.520(10) .
C914 H91M 0.99 .
C914 H91N 0.99 .
N915 H915 0.93 .
N15 C15 1.189(8) .
C713 H71M 0.99 .
C713 H71N 0.99 .
C618 C617 1.491(9) .
C618 H61M 0.99 .
C618 H61N 0.99 .
C617 H61O 0.99 .
C617 H61P 0.99 .
C912 H91O 0.99 .
C912 H91P 0.99 .
C417 H41O 0.99 .
C417 H41P 0.99 .
C716 H71O 0.99 .
C716 H71P 0.99 .
C818 H81O 0.99 .
C818 H81P 0.99 .
C518 H51M 0.99 .
C518 H51N 0.99 .
C516 H51O 0.99 .
C516 H51P 0.99 .
O1 H1A 0.8521 .
O1 H1B 0.8551 .
O2 H2A 0.8591 .
O2 H2B 0.86 .
O3 H3A 0.8554 .
O3 H3B 0.8608 .
O4 H4A 0.8634 .
O4 H4B 0.8462 .
O5 H5A 0.85 .
O5 H5B 0.8396 .
O6 H6A 0.85 .
O6 H6B 0.85 .
O7 H7A 0.85 .
O7 H7B 0.8323 .
O8 H8A 0.8564 .
O8 H8B 0.8373 .
