#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:04:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/77/7057745.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_7057745
loop_
_publ_author_name
'Korzeniak, Tomasz'
'Sasmal, Sujit'
'Pinkowicz, Dawid'
'Sieklucka, Barbara'
_publ_section_title
;
 The photomagnetic effect in 2-D cyanido-bridged coordination polymer
 [Cu(aepa)]10[Mo(CN)8]5·30H2O
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17009
_journal_paper_doi               10.1039/C8NJ02952K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C90 H150 Cu10 Mo5 N70'
_chemical_formula_sum            'C90 H150 Cu10 Mo5 N70'
_chemical_formula_weight         3327.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.246(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.4611(19)
_cell_length_b                   13.4798(8)
_cell_length_c                   39.943(3)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.72
_cell_volume                     15896.6(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22994
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.163
_diffrn_reflns_theta_max         25.163
_diffrn_reflns_theta_min         2.511
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.410(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1596
_refine_ls_number_reflns         17283
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                14254
_reflns_number_total             17283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02952k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7057745.cif.'
_cod_original_cell_volume        15896.7(17)
_cod_database_code               7057745
_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   0.623
_shelx_estimated_absorpt_t_max   0.845
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.4489(6) 0.9702(15) 0.4493(5) 0.135(8) Uani 1 1 d D U . . .
H1A H 0.4166 0.9614 0.4467 0.162 Uiso 1 1 calc R U . . .
H1B H 0.4632 0.9061 0.4488 0.162 Uiso 1 1 calc R U . . .
C2 C 0.4591(6) 1.0423(15) 0.4220(5) 0.115(6) Uani 1 1 d D U . . .
H2A H 0.4474 1.0166 0.3988 0.138 Uiso 1 1 calc R U . . .
H2B H 0.4459 1.1071 0.4236 0.138 Uiso 1 1 calc R U . . .
C6 C 0.7924(8) 1.2234(14) 0.6686(6) 0.148(9) Uani 1 1 d D U . . .
H6A H 0.7761 1.2338 0.6864 0.178 Uiso 1 1 calc R U . . .
H6B H 0.7866 1.2793 0.6529 0.178 Uiso 1 1 calc R U . . .
C7 C 0.8586(6) 1.1390(13) 0.7137(4) 0.103(6) Uani 1 1 d D U . . .
H7A H 0.8902 1.1496 0.7253 0.123 Uiso 1 1 calc R U . . .
H7B H 0.8408 1.1440 0.7307 0.123 Uiso 1 1 calc R U . . .
C8 C 0.8428(7) 1.2153(13) 0.6850(5) 0.109(6) Uani 1 1 d D U . . .
H8A H 0.8533 1.2800 0.6943 0.131 Uiso 1 1 calc R U . . .
H8B H 0.8578 1.2008 0.6668 0.131 Uiso 1 1 calc R U . . .
C9 C 0.8542(5) 0.8655(16) 0.7069(5) 0.097(5) Uani 1 1 d . U . . .
H9A H 0.8619 0.8165 0.7252 0.117 Uiso 1 1 calc R U . . .
H9B H 0.8692 0.8471 0.6890 0.117 Uiso 1 1 calc R U . . .
C10 C 0.8694(5) 0.9614(17) 0.7202(5) 0.106(6) Uani 1 1 d . U . . .
H10A H 0.8600 0.9726 0.7414 0.127 Uiso 1 1 calc R U . . .
H10B H 0.9023 0.9630 0.7258 0.127 Uiso 1 1 calc R U . . .
C11 C 0.6896(6) 1.2876(9) 0.7122(5) 0.101(6) Uani 1 1 d . U . . .
H11A H 0.7172 1.3027 0.7052 0.121 Uiso 1 1 calc R U . . .
H11B H 0.6680 1.3401 0.7036 0.121 Uiso 1 1 calc R U . . .
C12 C 0.6997(5) 1.2876(11) 0.7499(5) 0.092(5) Uani 1 1 d . U . . .
H12A H 0.7154 1.2270 0.7590 0.110 Uiso 1 1 calc R U . . .
H12B H 0.7189 1.3436 0.7591 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6587(6) 1.2941(12) 0.7589(4) 0.093(6) Uani 1 1 d . U . . .
H13A H 0.6421 1.3494 0.7464 0.112 Uiso 1 1 calc R U . . .
H13B H 0.6651 1.3105 0.7833 0.112 Uiso 1 1 calc R U . . .
C14 C 0.5920(8) 1.2026(11) 0.7693(4) 0.114(7) Uani 1 1 d D U . . .
H14A H 0.5744 1.2634 0.7649 0.137 Uiso 1 1 calc R U . . .
H14B H 0.6035 1.1959 0.7941 0.137 Uiso 1 1 calc R U . . .
C15 C 0.5603(7) 1.1112(12) 0.7550(4) 0.118(7) Uani 1 1 d D U . . .
H15A H 0.5741 1.0501 0.7653 0.141 Uiso 1 1 calc R U . . .
H15B H 0.5312 1.1188 0.7606 0.141 Uiso 1 1 calc R U . . .
C16 C 0.7268(6) 0.5640(10) 0.7246(4) 0.097(6) Uani 1 1 d . U . . .
H16A H 0.7034 0.5173 0.7138 0.117 Uiso 1 1 calc R U . . .
H16B H 0.7554 0.5397 0.7212 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6864(8) 0.5783(13) 0.7683(4) 0.111(7) Uani 1 1 d . U . . .
H18A H 0.6891 0.5661 0.7926 0.134 Uiso 1 1 calc R U . . .
H18B H 0.6653 0.5305 0.7550 0.134 Uiso 1 1 calc R U . . .
C19 C 0.7294(7) 0.5686(12) 0.7607(5) 0.112(7) Uani 1 1 d . U . . .
H19A H 0.7441 0.5089 0.7716 0.134 Uiso 1 1 calc R U . . .
H19B H 0.7482 0.6247 0.7705 0.134 Uiso 1 1 calc R U . . .
C20 C 0.6239(9) 0.6975(15) 0.7687(5) 0.131(8) Uani 1 1 d . U . . .
H20A H 0.6292 0.7010 0.7936 0.158 Uiso 1 1 calc R U . . .
H20B H 0.6045 0.6409 0.7607 0.158 Uiso 1 1 calc R U . . .
C22 C 0.5999(9) 0.7952(13) 0.7520(5) 0.134(8) Uani 1 1 d . U . . .
H22A H 0.5682 0.7946 0.7524 0.161 Uiso 1 1 calc R U . . .
H22B H 0.6142 0.8528 0.7647 0.161 Uiso 1 1 calc R U . . .
C23 C 0.4036(4) 0.8451(10) 0.6362(3) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.3838 0.8918 0.6438 0.069 Uiso 1 1 calc R U . . .
H23B H 0.4185 0.8043 0.6556 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3770(4) 0.7814(8) 0.6069(3) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.3552 0.7411 0.6149 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3606 0.8231 0.5881 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3871(3) 0.6646(7) 0.5621(3) 0.043(3) Uani 1 1 d . . . . .
H25A H 0.3752 0.7131 0.5442 0.052 Uiso 1 1 calc R U . . .
H25B H 0.3619 0.6258 0.5658 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4202(4) 0.5963(7) 0.5501(3) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.4335 0.5510 0.5687 0.057 Uiso 1 1 calc R U . . .
H26B H 0.4036 0.5570 0.5308 0.057 Uiso 1 1 calc R U . . .
C026 C 0.5086(3) 0.6437(7) 0.6707(3) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.4580(4) 0.6509(8) 0.5393(3) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.4739 0.6051 0.5278 0.062 Uiso 1 1 calc R U . . .
H27B H 0.4451 0.7029 0.5231 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6361(4) 0.8301(8) 0.6390(3) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.6963(5) 0.9426(9) 0.6277(4) 0.064(4) Uani 1 1 d . . . . .
C35 C 0.6103(3) 1.0216(7) 0.6417(3) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.6496(6) 1.0931(10) 0.5971(4) 0.077(4) Uani 1 1 d . . . . .
C37 C 0.5806(4) 1.0062(9) 0.5556(3) 0.051(3) Uani 1 1 d . . . . .
C38 C 0.6652(4) 0.9400(10) 0.5623(3) 0.058(3) Uani 1 1 d . . . . .
C39 C 0.5588(4) 0.8991(7) 0.6011(2) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.6157(4) 0.8034(9) 0.5722(3) 0.055(3) Uani 1 1 d . . . . .
C41 C 0.5319(4) 0.4834(8) 0.5045(3) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.4521(4) 0.4077(7) 0.4987(3) 0.039(2) Uani 1 1 d . . . . .
C43 C 0.5053(6) 0.6064(11) 0.4566(4) 0.085(5) Uani 1 1 d . . . . .
C44 C 0.5411(4) 0.4356(12) 0.4375(3) 0.065(4) Uani 1 1 d . . . . .
C45 C 0.4603(4) 0.5001(8) 0.4032(2) 0.041(2) Uani 1 1 d . . . . .
C46 C 0.4223(4) 0.5459(7) 0.4552(2) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.4298(4) 0.3540(6) 0.4296(2) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.5057(4) 0.3082(7) 0.4715(3) 0.044(3) Uani 1 1 d . . . . .
C49 C 0.3662(4) 0.2906(9) 0.5940(3) 0.058(3) Uani 1 1 d . . . . .
H49A H 0.3414 0.3287 0.5987 0.069 Uiso 1 1 calc R U . . .
H49B H 0.3534 0.2367 0.5785 0.069 Uiso 1 1 calc R U . . .
C50 C 0.3946(5) 0.2487(10) 0.6272(3) 0.063(4) Uani 1 1 d . . . . .
H50A H 0.4083 0.3033 0.6420 0.075 Uiso 1 1 calc R U . . .
H50B H 0.3749 0.2136 0.6389 0.075 Uiso 1 1 calc R U . . .
C51 C 0.4297(5) 0.1825(10) 0.6232(3) 0.067(4) Uani 1 1 d . . . . .
H51A H 0.4164 0.1318 0.6065 0.081 Uiso 1 1 calc R U . . .
H51B H 0.4421 0.1497 0.6451 0.081 Uiso 1 1 calc R U . . .
C52 C 0.5070(4) 0.1664(8) 0.6112(3) 0.052(3) Uani 1 1 d . . . . .
H52A H 0.4971 0.1063 0.5982 0.062 Uiso 1 1 calc R U . . .
H52B H 0.5226 0.1480 0.6346 0.062 Uiso 1 1 calc R U . . .
C53 C 0.5384(4) 0.2247(10) 0.5944(3) 0.062(3) Uani 1 1 d . . . . .
H53A H 0.5537 0.2759 0.6101 0.074 Uiso 1 1 calc R U . . .
H53B H 0.5612 0.1809 0.5893 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3571(5) 0.7988(10) 0.3715(3) 0.067(4) Uani 1 1 d . . . . .
H54A H 0.3673 0.8572 0.3854 0.080 Uiso 1 1 calc R U . . .
H54B H 0.3718 0.7975 0.3526 0.080 Uiso 1 1 calc R U . . .
C56 C 0.3064(6) 0.8021(9) 0.3576(4) 0.084(5) Uani 1 1 d . . . . .
H56A H 0.2995 0.8557 0.3410 0.100 Uiso 1 1 calc R U . . .
H56B H 0.2972 0.7409 0.3451 0.100 Uiso 1 1 calc R U . . .
C57 C 0.2776(4) 0.8152(9) 0.3821(3) 0.059(3) Uani 1 1 d . . . . .
H57A H 0.2888 0.8697 0.3977 0.070 Uiso 1 1 calc R U . . .
H57B H 0.2467 0.8301 0.3697 0.070 Uiso 1 1 calc R U . . .
C58 C 0.2453(5) 0.7268(10) 0.4247(4) 0.077(4) Uani 1 1 d . . . . .
H58A H 0.2494 0.7886 0.4376 0.092 Uiso 1 1 calc R U . . .
H58B H 0.2146 0.7253 0.4104 0.092 Uiso 1 1 calc R U . . .
C59 C 0.2521(5) 0.6420(11) 0.4494(5) 0.082(4) Uani 1 1 d . . . . .
H59A H 0.2413 0.5807 0.4375 0.098 Uiso 1 1 calc R U . . .
H59B H 0.2360 0.6532 0.4672 0.098 Uiso 1 1 calc R U . . .
C60 C 0.3227(6) 0.0798(8) 0.3557(3) 0.072(4) Uani 1 1 d . . . . .
H60A H 0.3316 0.0313 0.3741 0.086 Uiso 1 1 calc R U . . .
H60B H 0.3305 0.0530 0.3354 0.086 Uiso 1 1 calc R U . . .
C61 C 0.2713(6) 0.0936(10) 0.3477(3) 0.087(5) Uani 1 1 d . . . . .
H61A H 0.2625 0.1425 0.3294 0.104 Uiso 1 1 calc R U . . .
H61B H 0.2569 0.0314 0.3390 0.104 Uiso 1 1 calc R U . . .
C62 C 0.2535(4) 0.1260(10) 0.3777(4) 0.074(4) Uani 1 1 d . . . . .
H62A H 0.2206 0.1258 0.3709 0.088 Uiso 1 1 calc R U . . .
H62B H 0.2630 0.0787 0.3964 0.088 Uiso 1 1 calc R U . . .
C63 C 0.2501(5) 0.2533(11) 0.4175(4) 0.076(4) Uani 1 1 d . . . . .
H63A H 0.2558 0.2029 0.4354 0.092 Uiso 1 1 calc R U . . .
H63B H 0.2176 0.2612 0.4091 0.092 Uiso 1 1 calc R U . . .
C64 C 0.2715(5) 0.3520(11) 0.4324(4) 0.084(4) Uani 1 1 d . . . . .
H64A H 0.2592 0.4059 0.4169 0.100 Uiso 1 1 calc R U . . .
H64B H 0.2645 0.3646 0.4545 0.100 Uiso 1 1 calc R U . . .
C65 C 0.2973(5) 0.1396(11) 0.5107(3) 0.072(4) Uani 1 1 d . . . . .
C66 C 0.3860(4) 0.1089(7) 0.5275(2) 0.039(2) Uani 1 1 d . . . . .
C67 C 0.3939(3) -0.0763(7) 0.5323(2) 0.034(2) Uani 1 1 d . . . . .
C68 C 0.3321(4) 0.0159(8) 0.5618(3) 0.047(3) Uani 1 1 d . . . . .
C69 C 0.3002(4) -0.1285(9) 0.5222(3) 0.049(3) Uani 1 1 d . . . . .
C70 C 0.3459(4) -0.1089(7) 0.4734(2) 0.038(2) Uani 1 1 d . . . . .
C71 C 0.2690(3) -0.0096(8) 0.4696(3) 0.042(2) Uani 1 1 d . . . . .
C72 C 0.3457(4) 0.0809(7) 0.4643(2) 0.037(2) Uani 1 1 d . . . . .
C73 C 0.4682(8) 0.3166(14) 0.3351(5) 0.115(7) Uani 1 1 d . U . . .
H73A H 0.4680 0.3306 0.3588 0.139 Uiso 1 1 calc R U . . .
H73B H 0.4619 0.2466 0.3308 0.139 Uiso 1 1 calc R U . . .
C74 C 0.5117(7) 0.3398(16) 0.3296(4) 0.107(6) Uani 1 1 d . U . . .
H74A H 0.5105 0.3280 0.3054 0.128 Uiso 1 1 calc R U . . .
H74B H 0.5334 0.2933 0.3430 0.128 Uiso 1 1 calc R U . . .
C75 C 0.5303(5) 0.4457(15) 0.3387(4) 0.095(5) Uani 1 1 d . U . . .
H75A H 0.5312 0.4596 0.3627 0.114 Uiso 1 1 calc R U . . .
H75B H 0.5610 0.4496 0.3359 0.114 Uiso 1 1 calc R U . . .
C76 C 0.5225(6) 0.6142(18) 0.3254(5) 0.115(7) Uani 1 1 d . U . . .
H76A H 0.5500 0.6199 0.3174 0.138 Uiso 1 1 calc R U . . .
H76B H 0.5301 0.6241 0.3502 0.138 Uiso 1 1 calc R U . . .
C77 C 0.4887(7) 0.6894(17) 0.3080(5) 0.113(7) Uani 1 1 d . U . . .
H77A H 0.4998 0.7552 0.3155 0.136 Uiso 1 1 calc R U . . .
H77B H 0.4852 0.6855 0.2832 0.136 Uiso 1 1 calc R U . . .
C78 C 0.2955(4) 0.5027(8) 0.3533(3) 0.048(3) Uani 1 1 d . . . . .
C79 C 0.2231(4) 0.6082(9) 0.3215(3) 0.054(3) Uani 1 1 d . . . . .
C80 C 0.2185(4) 0.4052(9) 0.3204(3) 0.057(3) Uani 1 1 d . . . . .
C81 C 0.3320(5) 0.5322(9) 0.3043(2) 0.053(3) Uani 1 1 d . . . . .
C82 C 0.2947(6) 0.3586(10) 0.3014(4) 0.080(5) Uani 1 1 d . . . . .
C83 C 0.1951(4) 0.5096(7) 0.2633(3) 0.040(2) Uani 1 1 d . . . . .
C84 C 0.2648(3) 0.4636(7) 0.2477(3) 0.039(2) Uani 1 1 d . . . . .
C85 C 0.5810(4) 0.5493(7) 0.6883(3) 0.041(2) Uani 1 1 d . . . . .
C86 C 0.5561(4) 0.4678(7) 0.7394(3) 0.039(2) Uani 1 1 d . . . . .
C87 C 0.4846(4) 0.5745(8) 0.7233(2) 0.042(2) Uani 1 1 d . . . . .
C88 C 0.4807(4) 0.3648(8) 0.7034(2) 0.043(3) Uani 1 1 d . . . . .
C89 C 0.5540(4) 0.3598(7) 0.6832(2) 0.040(2) Uani 1 1 d . . . . .
C90 C 0.4457(4) 0.5041(7) 0.6577(2) 0.041(2) Uani 1 1 d . . . . .
C03C C 0.2692(4) 0.6425(8) 0.2762(3) 0.054(3) Uani 1 1 d . . . . .
C00T C 0.5143(3) 0.4768(7) 0.6334(2) 0.034(2) Uani 1 1 d . . . . .
Cu1 Cu 0.53340(5) 1.07158(11) 0.48089(3) 0.0541(4) Uani 1 1 d . . . . .
Cu2 Cu 0.78860(5) 1.00157(14) 0.67352(4) 0.0634(4) Uani 1 1 d . . . . .
Cu3 Cu 0.61315(5) 1.14833(9) 0.70629(3) 0.0449(3) Uani 1 1 d . . . . .
Cu4 Cu 0.65566(5) 0.71563(10) 0.70856(3) 0.0518(4) Uani 1 1 d . . . . .
Cu5 Cu 0.46456(4) 0.80319(8) 0.59361(3) 0.0351(3) Uani 1 1 d . . . . .
Cu6 Cu 0.62084(5) 0.57293(13) 0.55343(4) 0.0608(4) Uani 1 1 d . . . . .
Cu7 Cu 0.44825(5) 0.29930(8) 0.56504(3) 0.0397(3) Uani 1 1 d . . . . .
Cu8 Cu 0.43788(5) 0.52606(12) 0.31943(3) 0.0549(4) Uani 1 1 d . . . . .
Cu9 Cu 0.33878(5) 0.67719(9) 0.43167(3) 0.0443(3) Uani 1 1 d . . . . .
Cu10 Cu 0.33756(5) 0.24763(9) 0.40558(3) 0.0426(3) Uani 1 1 d . . . . .
Mo1 Mo 0.62624(3) 0.94245(6) 0.59928(2) 0.03159(18) Uani 1 1 d . . . . .
Mo2 Mo 0.51533(3) 0.49128(5) 0.68731(2) 0.02970(18) Uani 1 1 d . . . . .
Mo3 Mo 0.48106(3) 0.45492(6) 0.45695(2) 0.03078(18) Uani 1 1 d . . . . .
Mo4 Mo 0.33334(3) 0.00276(6) 0.50787(2) 0.03172(18) Uani 1 1 d . . . . .
Mo5 Mo 0.26147(3) 0.50154(6) 0.29855(2) 0.03438(19) Uani 1 1 d . . . . .
N1 N 0.4704(4) 1.0275(10) 0.4815(3) 0.078(3) Uani 1 1 d D . . . .
H1C H 0.4717 0.9896 0.4999 0.094 Uiso 1 1 calc R U . . .
H1D H 0.4536 1.0804 0.4830 0.094 Uiso 1 1 calc R U . . .
N2 N 0.5111(5) 1.0479(10) 0.4310(3) 0.093(4) Uani 1 1 d D . . . .
H2 H 0.5216 0.9814 0.4269 0.112 Uiso 1 1 calc R U . . .
N4 N 0.8055(4) 0.8670(10) 0.6928(3) 0.079(3) Uani 1 1 d . . . . .
H4A H 0.7913 0.8536 0.7092 0.095 Uiso 1 1 calc R U . . .
H4B H 0.7975 0.8215 0.6762 0.095 Uiso 1 1 calc R U . . .
N5 N 0.8523(4) 1.0385(13) 0.6966(3) 0.091(4) Uani 1 1 d . . . . .
H5 H 0.8696 1.0380 0.6790 0.109 Uiso 1 1 calc R U . . .
N6 N 0.7771(7) 1.1321(13) 0.6500(4) 0.134(7) Uani 1 1 d D . . . .
H6C H 0.7895 1.1301 0.6320 0.160 Uiso 1 1 calc R U . . .
H6D H 0.7473 1.1374 0.6415 0.160 Uiso 1 1 calc R U . . .
N7 N 0.5542(3) 1.1085(8) 0.7168(3) 0.059(3) Uani 1 1 d . . . . .
H7C H 0.5323 1.1502 0.7066 0.071 Uiso 1 1 calc R U . . .
H7D H 0.5465 1.0477 0.7088 0.071 Uiso 1 1 calc R U . . .
N8 N 0.6293(4) 1.2090(8) 0.7532(2) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.6496 1.1581 0.7662 0.078 Uiso 1 1 calc R U . . .
N9 N 0.6712(4) 1.1939(7) 0.6962(3) 0.060(3) Uani 1 1 d . . . . .
H9C H 0.6919 1.1468 0.7031 0.072 Uiso 1 1 calc R U . . .
H9D H 0.6667 1.1999 0.6734 0.072 Uiso 1 1 calc R U . . .
N10 N 0.7167(4) 0.6621(7) 0.7074(3) 0.063(3) Uani 1 1 d . . . . .
H10C H 0.7182 0.6566 0.6855 0.075 Uiso 1 1 calc R U . . .
H10D H 0.7378 0.7052 0.7178 0.075 Uiso 1 1 calc R U . . .
N11 N 0.6696(6) 0.6838(10) 0.7588(3) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.6917 0.7314 0.7716 0.114 Uiso 1 1 calc R U . . .
N12 N 0.6043(5) 0.7981(8) 0.7173(3) 0.078(4) Uani 1 1 d . . . . .
H12C H 0.6084 0.8608 0.7118 0.094 Uiso 1 1 calc R U . . .
H12D H 0.5785 0.7771 0.7034 0.094 Uiso 1 1 calc R U . . .
N13 N 0.4902(3) 0.6951(6) 0.5694(2) 0.046(2) Uani 1 1 d . . . . .
H13C H 0.5136 0.7196 0.5623 0.055 Uiso 1 1 calc R U . . .
H13D H 0.5008 0.6471 0.5845 0.055 Uiso 1 1 calc R U . . .
N14 N 0.4094(3) 0.7168(6) 0.5946(2) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.4196 0.6659 0.6123 0.051 Uiso 1 1 calc R U . . .
N15 N 0.4373(3) 0.8981(6) 0.6218(2) 0.045(2) Uani 1 1 d . . . . .
H15C H 0.4590 0.9230 0.6389 0.055 Uiso 1 1 calc R U . . .
H15D H 0.4240 0.9481 0.6085 0.055 Uiso 1 1 calc R U . . .
N19 N 0.5581(4) 1.0415(8) 0.5310(3) 0.069(3) Uani 1 1 d . . . . .
N20 N 0.6645(6) 1.1729(10) 0.5996(5) 0.118(6) Uani 1 1 d . . . . .
N21 N 0.6054(4) 1.0633(6) 0.6648(2) 0.051(2) Uani 1 1 d . . . . .
N22 N 0.7314(4) 0.9570(11) 0.6446(3) 0.083(4) Uani 1 1 d . . . . .
N23 N 0.6879(6) 0.9376(13) 0.5420(4) 0.114(5) Uani 1 1 d . . . . .
N24 N 0.5230(3) 0.8771(6) 0.6017(2) 0.044(2) Uani 1 1 d . . . . .
N25 N 0.6080(4) 0.7245(7) 0.5603(2) 0.057(3) Uani 1 1 d . . . . .
N26 N 0.6454(4) 0.7774(7) 0.6626(3) 0.059(3) Uani 1 1 d . . . . .
N27 N 0.5167(5) 1.2285(7) 0.4801(3) 0.071(3) Uani 1 1 d . . . . .
N28 N 0.6154(4) 0.5784(6) 0.6897(2) 0.052(2) Uani 1 1 d . . . . .
N29 N 0.5058(4) 0.7241(7) 0.6611(3) 0.069(3) Uani 1 1 d . . . . .
N30 N 0.5152(4) 0.4704(8) 0.6049(2) 0.062(3) Uani 1 1 d . . . . .
N31 N 0.4086(3) 0.5156(6) 0.6422(2) 0.042(2) Uani 1 1 d . . . . .
N32 N 0.4632(4) 0.2932(8) 0.7109(3) 0.067(3) Uani 1 1 d . . . . .
N33 N 0.4720(4) 0.6172(9) 0.7422(3) 0.074(3) Uani 1 1 d . . . . .
N34 N 0.5750(4) 0.4592(7) 0.7676(3) 0.060(3) Uani 1 1 d . . . . .
N35 N 0.5758(4) 0.2916(7) 0.6812(2) 0.055(2) Uani 1 1 d . . . . .
N36 N 0.5586(4) 0.5038(8) 0.5278(2) 0.060(3) Uani 1 1 d . . . . .
N38 N 0.5719(4) 0.4209(12) 0.4288(3) 0.093(5) Uani 1 1 d . . . . .
N038 N 0.2033(4) 0.6634(10) 0.3334(3) 0.085(4) Uani 1 1 d . . . . .
N39 N 0.4495(4) 0.5214(8) 0.3753(3) 0.058(3) Uani 1 1 d . . . . .
N40 N 0.3920(3) 0.5950(7) 0.4541(2) 0.055(3) Uani 1 1 d . . . . .
N41 N 0.3996(3) 0.3056(6) 0.4157(2) 0.048(2) Uani 1 1 d . . . . .
N42 N 0.4406(3) 0.3784(6) 0.5214(2) 0.045(2) Uani 1 1 d . . . . .
N43 N 0.4147(4) 0.1633(6) 0.5376(2) 0.048(2) Uani 1 1 d . . . . .
N44 N 0.5123(4) 0.2694(8) 0.5630(2) 0.061(3) Uani 1 1 d . . . . .
H44A H 0.5118 0.2285 0.5454 0.073 Uiso 1 1 calc R U . . .
H44B H 0.5257 0.3254 0.5591 0.073 Uiso 1 1 calc R U . . .
N46 N 0.4674(3) 0.2301(6) 0.61161(19) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.4789 0.2826 0.6285 0.060 Uiso 1 1 calc R U . . .
N47 N 0.3944(4) 0.3562(6) 0.5769(2) 0.056(3) Uani 1 1 d . . . . .
H47A H 0.4035 0.4079 0.5907 0.067 Uiso 1 1 calc R U . . .
H47B H 0.3763 0.3796 0.5575 0.067 Uiso 1 1 calc R U . . .
N48 N 0.3038(4) 0.6368(7) 0.4654(3) 0.063(3) Uani 1 1 d . . . . .
H48A H 0.3114 0.5751 0.4724 0.075 Uiso 1 1 calc R U . . .
H48B H 0.3110 0.6764 0.4837 0.075 Uiso 1 1 calc R U . . .
N49 N 0.2790(3) 0.7225(6) 0.4015(2) 0.046(2) Uani 1 1 d . . . . .
H49 H 0.2684 0.6699 0.3845 0.055 Uiso 1 1 calc R U . . .
N50 N 0.3691(4) 0.7050(6) 0.3935(2) 0.056(3) Uani 1 1 d . . . . .
H50C H 0.3988 0.7065 0.4029 0.067 Uiso 1 1 calc R U . . .
H50D H 0.3639 0.6533 0.3792 0.067 Uiso 1 1 calc R U . . .
N51 N 0.4469(4) 0.6758(10) 0.3151(3) 0.084(4) Uani 1 1 d . . . . .
H51C H 0.4250 0.7008 0.2982 0.100 Uiso 1 1 calc R U . . .
H51D H 0.4461 0.7063 0.3347 0.100 Uiso 1 1 calc R U . . .
N52 N 0.5026(4) 0.5197(10) 0.3170(3) 0.074(3) Uani 1 1 d . . . . .
H52 H 0.5029 0.5052 0.2930 0.088 Uiso 1 1 calc R U . . .
N53 N 0.4316(5) 0.3789(9) 0.3106(3) 0.091(4) Uani 1 1 d . . . . .
H53C H 0.4045 0.3595 0.3127 0.109 Uiso 1 1 calc R U . . .
H53D H 0.4329 0.3671 0.2889 0.109 Uiso 1 1 calc R U . . .
N54 N 0.3327(4) 0.0269(7) 0.5906(2) 0.055(2) Uani 1 1 d . . . . .
N55 N 0.2830(3) -0.1992(7) 0.5287(3) 0.056(3) Uani 1 1 d . . . . .
N56 N 0.2348(4) -0.0158(8) 0.4498(3) 0.065(3) Uani 1 1 d . . . . .
N57 N 0.3525(3) -0.1743(7) 0.4556(2) 0.049(2) Uani 1 1 d . . . . .
N58 N 0.3509(4) 0.1221(6) 0.4415(2) 0.061(3) Uani 1 1 d . . . . .
N59 N 0.2794(6) 0.2171(9) 0.5125(3) 0.095(5) Uani 1 1 d . . . . .
N60 N 0.4274(3) -0.1178(6) 0.5455(2) 0.044(2) Uani 1 1 d . . . . .
N61 N 0.3190(4) 0.3468(7) 0.4369(3) 0.064(3) Uani 1 1 d . . . . .
H61C H 0.3318 0.3307 0.4587 0.077 Uiso 1 1 calc R U . . .
H61D H 0.3292 0.4064 0.4329 0.077 Uiso 1 1 calc R U . . .
N62 N 0.2689(3) 0.2228(7) 0.3899(3) 0.061(3) Uani 1 1 d . . . . .
H62 H 0.2571 0.2687 0.3707 0.074 Uiso 1 1 calc R U . . .
N63 N 0.3483(4) 0.1689(6) 0.3659(2) 0.065(3) Uani 1 1 d . . . . .
H63C H 0.3433 0.2088 0.3476 0.078 Uiso 1 1 calc R U . . .
H63D H 0.3775 0.1527 0.3709 0.078 Uiso 1 1 calc R U . . .
N64 N 0.3708(4) 0.5424(9) 0.3087(3) 0.076(3) Uani 1 1 d . . . . .
N65 N 0.3111(3) 0.5061(7) 0.3823(2) 0.055(2) Uani 1 1 d . . . . .
N66 N 0.3126(6) 0.2848(9) 0.3012(3) 0.109(6) Uani 1 1 d . . . . .
N67 N 0.1993(4) 0.3551(9) 0.3327(3) 0.081(4) Uani 1 1 d . . . . .
N68 N 0.1603(4) 0.5109(8) 0.2442(3) 0.062(3) Uani 1 1 d . . . . .
N69 N 0.2631(3) 0.4421(8) 0.2191(3) 0.061(3) Uani 1 1 d . . . . .
N70 N 0.2766(4) 0.7146(7) 0.2612(3) 0.070(3) Uani 1 1 d . . . . .
N16 N 0.6126(5) 0.5406(9) 0.5995(3) 0.083(4) Uani 1 1 d D . . . .
H16C H 0.6198 0.5944 0.6126 0.100 Uiso 1 1 calc R U . . .
H16D H 0.5832 0.5294 0.5973 0.100 Uiso 1 1 calc R U . . .
N18 N 0.6301(5) 0.6038(12) 0.5075(4) 0.105(5) Uani 1 1 d D . . . .
H18C H 0.6189 0.5551 0.4929 0.126 Uiso 1 1 calc R U . A 1
H18D H 0.6155 0.6595 0.4996 0.126 Uiso 1 1 calc R U . A 1
C28 C 0.6382(6) 0.4545(14) 0.6189(5) 0.113(6) Uani 1 1 d D U . . .
H28A H 0.6360 0.4575 0.6427 0.136 Uiso 1 1 calc R U . . .
H28B H 0.6239 0.3933 0.6090 0.136 Uiso 1 1 calc R U . . .
C29 C 0.6871(7) 0.451(2) 0.6186(6) 0.147(8) Uani 1 1 d D U . . .
H29A H 0.7002 0.3950 0.6327 0.177 Uiso 1 1 calc R U . . .
H29B H 0.7010 0.5101 0.6307 0.177 Uiso 1 1 calc R U . . .
N17 N 0.6831(8) 0.532(2) 0.5640(6) 0.204(13) Uani 1 1 d D . . . .
H17 H 0.6998 0.5891 0.5758 0.245 Uiso 1 1 calc R U . . .
C30 C 0.7041(9) 0.445(2) 0.5850(7) 0.161(9) Uani 1 1 d D U . . .
H30A H 0.7369 0.4486 0.5902 0.193 Uiso 1 1 calc R U . . .
H30B H 0.6944 0.3832 0.5728 0.193 Uiso 1 1 calc R U . . .
C31 C 0.6999(11) 0.521(2) 0.5309(7) 0.190(12) Uani 1 1 d D U . . .
H31A H 0.6880 0.4613 0.5184 0.228 Uiso 1 1 calc R U . B 1
H31B H 0.7327 0.5196 0.5362 0.228 Uiso 1 1 calc R U . B 1
N3 N 0.5983(5) 1.0945(11) 0.4775(4) 0.103(4) Uani 1 1 d D . . . .
H3A H 0.6146 1.1194 0.4973 0.124 Uiso 1 1 calc R U . . .
H3B H 0.6107 1.0370 0.4738 0.124 Uiso 1 1 calc R U . . .
C5 C 0.5989(9) 1.164(2) 0.4490(5) 0.167(11) Uani 1 1 d D U . . .
H5A H 0.6296 1.1866 0.4507 0.201 Uiso 1 1 calc R U . . .
H5B H 0.5804 1.2216 0.4506 0.201 Uiso 1 1 calc R U . . .
C3 C 0.5279(9) 1.1156(16) 0.4073(5) 0.147(9) Uani 1 1 d D U . . .
H3C H 0.5179 1.1828 0.4101 0.176 Uiso 1 1 calc R U . . .
H3D H 0.5150 1.0956 0.3836 0.176 Uiso 1 1 calc R U . . .
C4 C 0.5809(10) 1.113(2) 0.4149(7) 0.170(10) Uani 1 1 d D U . . .
H4C H 0.5916 1.0454 0.4160 0.204 Uiso 1 1 calc R U . . .
H4D H 0.5910 1.1477 0.3968 0.204 Uiso 1 1 calc R U . . .
C32 C 0.6807(8) 0.616(2) 0.5099(10) 0.152(12) Uani 0.69(3) 1 d D U P C 1
H32A H 0.6927 0.6761 0.5221 0.183 Uiso 0.69(3) 1 calc R U P C 1
H32B H 0.6870 0.6161 0.4873 0.183 Uiso 0.69(3) 1 calc R U P C 1
N37 N 0.5104(13) 0.6922(18) 0.4557(8) 0.113(10) Uani 0.69(3) 1 d . U P C 1
C32A C 0.6558(14) 0.548(5) 0.4913(12) 0.080(14) Uani 0.31(3) 1 d . U P C 2
H32C H 0.6673 0.5850 0.4744 0.095 Uiso 0.31(3) 1 calc R U P C 2
H32D H 0.6403 0.4884 0.4807 0.095 Uiso 0.31(3) 1 calc R U P C 2
N37A N 0.5296(17) 0.661(3) 0.4487(16) 0.079(16) Uani 0.31(3) 1 d . U P C 2
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'
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'
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'
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
N1 C1 C2 99.2(14) . .
N2 C2 C1 103.8(14) . .
N6 C6 C8 108.9(19) . .
N5 C7 C8 106.5(12) . .
C6 C8 C7 118.1(16) . .
C10 C9 N4 109.8(15) . .
N5 C10 C9 112.5(16) . .
C12 C11 N9 114.3(13) . .
C13 C12 C11 107.1(14) . .
C12 C13 N8 118.3(14) . .
N8 C14 C15 111.4(12) . .
N7 C15 C14 107.4(12) . .
C19 C16 N10 112.4(14) . .
C19 C18 N11 107.7(16) . .
C18 C19 C16 113.2(14) . .
N11 C20 C22 110.1(15) . .
N12 C22 C20 106.9(17) . .
N15 C23 C24 105.3(9) . .
N14 C24 C23 108.3(9) . .
N14 C25 C26 111.4(8) . .
C27 C26 C25 113.8(8) . .
N29 C026 Mo2 177.9(11) . .
N13 C27 C26 111.4(9) . .
N26 C33 Mo1 171.8(10) . .
N22 C34 Mo1 168.9(14) . .
N21 C35 Mo1 174.7(9) . .
N20 C36 Mo1 172.8(16) . .
N19 C37 Mo1 175.7(11) . .
N23 C38 Mo1 178.6(14) . .
N24 C39 Mo1 179.1(9) . .
N25 C40 Mo1 172.8(11) . .
N36 C41 Mo3 175.2(11) . .
N42 C42 Mo3 173.6(9) . .
N37A C43 Mo3 148(3) . .
N37 C43 Mo3 168(2) . .
N38 C44 Mo3 175.8(14) . .
N39 C45 Mo3 178.5(10) . .
N40 C46 Mo3 178.6(10) . .
N41 C47 Mo3 173.9(9) . .
N27 C48 Mo3 176.0(12) 1_545 .
C50 C49 N47 110.6(10) . .
C51 C50 C49 114.6(10) . .
C50 C51 N46 115.0(11) . .
N46 C52 C53 108.0(8) . .
N44 C53 C52 109.1(9) . .
C56 C54 N50 108.3(10) . .
C57 C56 C54 118.9(12) . .
N49 C57 C56 107.6(10) . .
C59 C58 N49 111.4(11) . .
C58 C59 N48 105.6(11) . .
N63 C60 C61 114.5(11) . .
C62 C61 C60 114.9(11) . .
N62 C62 C61 112.6(12) . .
N62 C63 C64 109.9(13) . .
N61 C64 C63 109.2(12) . .
N59 C65 Mo4 176.9(15) . .
N43 C66 Mo4 178.0(10) . .
N60 C67 Mo4 178.7(9) . .
N54 C68 Mo4 176.6(11) . .
N55 C69 Mo4 177.7(10) . .
N57 C70 Mo4 176.5(9) . .
N56 C71 Mo4 179.0(10) . .
N58 C72 Mo4 178.2(10) . .
C74 C73 N53 109.7(13) . .
C73 C74 C75 117.8(17) . .
N52 C75 C74 111.6(14) . .
N52 C76 C77 107.1(14) . .
N51 C77 C76 112.4(14) . .
N65 C78 Mo5 175.8(10) . .
N038 C79 Mo5 179.8(14) . .
N67 C80 Mo5 175.6(11) . .
N64 C81 Mo5 175.0(11) . .
N66 C82 Mo5 176.1(13) . .
N68 C83 Mo5 177.7(10) . .
N69 C84 Mo5 174.9(9) . .
N28 C85 Mo2 178.2(11) . .
N34 C86 Mo2 174.6(10) . .
N33 C87 Mo2 175.5(10) . .
N32 C88 Mo2 176.1(10) . .
N35 C89 Mo2 177.8(10) . .
N31 C90 Mo2 176.9(9) . .
N70 C03C Mo5 171.6(11) . .
N30 C00T Mo2 177.5(10) . .
N2 Cu1 N19 158.9(5) . .
N2 Cu1 N1 82.6(6) . .
N19 Cu1 N1 93.0(5) . .
N2 Cu1 N3 93.3(6) . .
N19 Cu1 N3 88.0(6) . .
N1 Cu1 N3 171.0(6) . .
N2 Cu1 N27 97.0(5) . .
N19 Cu1 N27 104.0(4) . .
N1 Cu1 N27 93.9(5) . .
N3 Cu1 N27 94.5(6) . .
N22 Cu2 N6 87.9(7) . .
N22 Cu2 N4 93.3(6) . .
N6 Cu2 N4 172.2(6) . .
N22 Cu2 N5 169.7(6) . .
N6 Cu2 N5 92.1(7) . .
N4 Cu2 N5 85.3(6) . .
N22 Cu2 N69 98.5(5) . 4_565
N6 Cu2 N69 91.6(6) . 4_565
N4 Cu2 N69 95.9(4) . 4_565
N5 Cu2 N69 91.8(4) . 4_565
N21 Cu3 N8 167.3(4) . .
N21 Cu3 N9 86.4(4) . .
N8 Cu3 N9 92.2(5) . .
N21 Cu3 N7 95.2(4) . .
N8 Cu3 N7 86.6(5) . .
N9 Cu3 N7 177.6(4) . .
N21 Cu3 N35 100.0(4) . 1_565
N8 Cu3 N35 92.6(4) . 1_565
N9 Cu3 N35 91.1(4) . 1_565
N7 Cu3 N35 86.9(4) . 1_565
N26 Cu4 N11 167.2(5) . .
N26 Cu4 N10 93.8(4) . .
N11 Cu4 N10 88.6(6) . .
N26 Cu4 N12 88.7(5) . .
N11 Cu4 N12 85.7(6) . .
N10 Cu4 N12 164.7(4) . .
N26 Cu4 N28 95.0(4) . .
N11 Cu4 N28 97.1(5) . .
N10 Cu4 N28 97.4(4) . .
N12 Cu4 N28 97.4(4) . .
N24 Cu5 N13 90.1(3) . .
N24 Cu5 N15 93.8(4) . .
N13 Cu5 N15 172.9(4) . .
N24 Cu5 N14 169.1(3) . .
N13 Cu5 N14 90.9(4) . .
N15 Cu5 N14 84.1(4) . .
N24 Cu5 N60 98.2(3) . 1_565
N13 Cu5 N60 96.0(4) . 1_565
N15 Cu5 N60 89.3(3) . 1_565
N14 Cu5 N60 92.5(3) . 1_565
N17 Cu6 N16 94.5(7) . .
N17 Cu6 N18 84.5(8) . .
N16 Cu6 N18 179.0(6) . .
N17 Cu6 N25 117.1(10) . .
N16 Cu6 N25 91.3(5) . .
N18 Cu6 N25 89.4(5) . .
N17 Cu6 N36 133.8(10) . .
N16 Cu6 N36 92.8(5) . .
N18 Cu6 N36 87.7(5) . .
N25 Cu6 N36 108.3(4) . .
N47 Cu7 N42 94.4(4) . .
N47 Cu7 N44 163.7(4) . .
N42 Cu7 N44 88.7(4) . .
N47 Cu7 N46 91.6(4) . .
N42 Cu7 N46 169.6(4) . .
N44 Cu7 N46 83.3(4) . .
N47 Cu7 N43 97.4(4) . .
N42 Cu7 N43 93.9(3) . .
N44 Cu7 N43 98.3(4) . .
N46 Cu7 N43 93.8(3) . .
N64 Cu8 N52 164.7(5) . .
N64 Cu8 N53 91.3(5) . .
N52 Cu8 N53 90.0(6) . .
N64 Cu8 N51 91.4(5) . .
N52 Cu8 N51 83.4(6) . .
N53 Cu8 N51 164.4(5) . .
N64 Cu8 N39 97.1(5) . .
N52 Cu8 N39 97.8(4) . .
N53 Cu8 N39 97.8(4) . .
N51 Cu8 N39 97.1(4) . .
N40 Cu9 N48 93.2(4) . .
N40 Cu9 N50 88.2(4) . .
N48 Cu9 N50 172.5(4) . .
N40 Cu9 N49 162.9(4) . .
N48 Cu9 N49 86.1(4) . .
N50 Cu9 N49 90.4(4) . .
N40 Cu9 N57 105.3(4) . 1_565
N48 Cu9 N57 91.8(4) . 1_565
N50 Cu9 N57 94.9(4) . 1_565
N49 Cu9 N57 91.8(3) . 1_565
N41 Cu10 N63 92.1(4) . .
N41 Cu10 N61 90.6(4) . .
N63 Cu10 N61 167.0(4) . .
N41 Cu10 N62 165.4(4) . .
N63 Cu10 N62 91.4(5) . .
N61 Cu10 N62 82.9(4) . .
N41 Cu10 N58 98.9(4) . .
N63 Cu10 N58 94.0(4) . .
N61 Cu10 N58 98.1(4) . .
N62 Cu10 N58 94.9(4) . .
C38 Mo1 C37 78.4(5) . .
C38 Mo1 C40 71.0(5) . .
C37 Mo1 C40 87.3(4) . .
C38 Mo1 C39 136.4(4) . .
C37 Mo1 C39 72.6(4) . .
C40 Mo1 C39 75.8(4) . .
C38 Mo1 C35 146.3(4) . .
C37 Mo1 C35 102.5(4) . .
C40 Mo1 C35 142.4(4) . .
C39 Mo1 C35 72.9(3) . .
C38 Mo1 C34 73.4(5) . .
C37 Mo1 C34 142.6(5) . .
C40 Mo1 C34 105.7(5) . .
C39 Mo1 C34 144.2(4) . .
C35 Mo1 C34 88.4(5) . .
C38 Mo1 C33 120.1(5) . .
C37 Mo1 C33 146.2(4) . .
C40 Mo1 C33 74.6(4) . .
C39 Mo1 C33 75.4(4) . .
C35 Mo1 C33 77.8(4) . .
C34 Mo1 C33 70.9(4) . .
C38 Mo1 C36 74.9(5) . .
C37 Mo1 C36 75.1(6) . .
C40 Mo1 C36 144.1(5) . .
C39 Mo1 C36 125.6(5) . .
C35 Mo1 C36 72.9(4) . .
C34 Mo1 C36 74.2(6) . .
C33 Mo1 C36 134.5(5) . .
C85 Mo2 C00T 80.6(4) . .
C85 Mo2 C026 71.0(4) . .
C00T Mo2 C026 78.6(4) . .
C85 Mo2 C89 77.1(4) . .
C00T Mo2 C89 73.9(3) . .
C026 Mo2 C89 140.6(4) . .
C85 Mo2 C90 140.1(4) . .
C00T Mo2 C90 71.9(4) . .
C026 Mo2 C90 75.5(4) . .
C89 Mo2 C90 120.3(4) . .
C85 Mo2 C86 73.9(4) . .
C00T Mo2 C86 144.1(4) . .
C026 Mo2 C86 115.1(4) . .
C89 Mo2 C86 76.0(4) . .
C90 Mo2 C86 142.0(4) . .
C85 Mo2 C88 142.9(4) . .
C00T Mo2 C88 109.5(4) . .
C026 Mo2 C88 145.1(4) . .
C89 Mo2 C88 72.1(4) . .
C90 Mo2 C88 75.2(4) . .
C86 Mo2 C88 78.9(4) . .
C85 Mo2 C87 110.3(4) . .
C00T Mo2 C87 142.5(4) . .
C026 Mo2 C87 72.1(4) . .
C89 Mo2 C87 142.7(4) . .
C90 Mo2 C87 78.4(4) . .
C86 Mo2 C87 71.6(4) . .
C88 Mo2 C87 83.8(4) . .
C48 Mo3 C47 73.5(4) . .
C48 Mo3 C46 140.0(4) . .
C47 Mo3 C46 81.4(4) . .
C48 Mo3 C42 72.7(4) . .
C47 Mo3 C42 79.8(4) . .
C46 Mo3 C42 72.5(4) . .
C48 Mo3 C41 78.4(4) . .
C47 Mo3 C41 145.9(4) . .
C46 Mo3 C41 109.7(4) . .
C42 Mo3 C41 73.6(4) . .
C48 Mo3 C45 121.6(4) . .
C47 Mo3 C45 71.2(4) . .
C46 Mo3 C45 76.7(4) . .
C42 Mo3 C45 140.3(4) . .
C41 Mo3 C45 142.0(4) . .
C48 Mo3 C44 73.6(5) . .
C47 Mo3 C44 108.1(5) . .
C46 Mo3 C44 145.3(5) . .
C42 Mo3 C44 141.2(4) . .
C41 Mo3 C44 81.5(4) . .
C45 Mo3 C44 75.2(4) . .
C48 Mo3 C43 140.5(5) . .
C47 Mo3 C43 142.7(5) . .
C46 Mo3 C43 75.3(5) . .
C42 Mo3 C43 119.0(6) . .
C41 Mo3 C43 70.6(5) . .
C45 Mo3 C43 75.3(5) . .
C44 Mo3 C43 78.1(7) . .
C70 Mo4 C67 70.9(4) . .
C70 Mo4 C72 74.2(4) . .
C67 Mo4 C72 108.0(4) . .
C70 Mo4 C66 117.9(4) . .
C67 Mo4 C66 71.6(4) . .
C72 Mo4 C66 72.9(3) . .
C70 Mo4 C65 143.9(4) . .
C67 Mo4 C65 142.2(4) . .
C72 Mo4 C65 79.5(5) . .
C66 Mo4 C65 75.9(5) . .
C70 Mo4 C68 138.3(4) . .
C67 Mo4 C68 79.2(4) . .
C72 Mo4 C68 144.5(4) . .
C66 Mo4 C68 77.1(4) . .
C65 Mo4 C68 75.2(4) . .
C70 Mo4 C71 76.5(4) . .
C67 Mo4 C71 143.8(4) . .
C72 Mo4 C71 77.0(4) . .
C66 Mo4 C71 140.4(4) . .
C65 Mo4 C71 73.8(5) . .
C68 Mo4 C71 118.1(4) . .
C70 Mo4 C69 76.4(4) . .
C67 Mo4 C69 83.1(4) . .
C72 Mo4 C69 142.7(4) . .
C66 Mo4 C69 142.8(4) . .
C65 Mo4 C69 113.8(5) . .
C68 Mo4 C69 71.6(4) . .
C71 Mo4 C69 74.2(4) . .
C84 Mo5 C03C 77.2(4) . .
C84 Mo5 C81 82.3(4) . .
C03C Mo5 C81 70.2(4) . .
C84 Mo5 C83 69.3(4) . .
C03C Mo5 C83 82.2(4) . .
C81 Mo5 C83 144.2(4) . .
C84 Mo5 C82 72.8(4) . .
C03C Mo5 C82 135.7(6) . .
C81 Mo5 C82 74.0(6) . .
C83 Mo5 C82 115.4(5) . .
C84 Mo5 C80 114.6(4) . .
C03C Mo5 C80 147.0(5) . .
C81 Mo5 C80 139.4(4) . .
C83 Mo5 C80 74.5(4) . .
C82 Mo5 C80 76.5(6) . .
C84 Mo5 C78 147.1(4) . .
C03C Mo5 C78 109.8(4) . .
C81 Mo5 C78 71.0(4) . .
C83 Mo5 C78 142.3(4) . .
C82 Mo5 C78 81.5(5) . .
C80 Mo5 C78 77.6(4) . .
C84 Mo5 C79 135.7(4) . .
C03C Mo5 C79 73.6(5) . .
C81 Mo5 C79 116.9(5) . .
C83 Mo5 C79 74.4(4) . .
C82 Mo5 C79 148.3(5) . .
C80 Mo5 C79 77.7(5) . .
C78 Mo5 C79 75.3(4) . .
C1 N1 Cu1 111.0(10) . .
C3 N2 C2 112.0(15) . .
C3 N2 Cu1 117.2(12) . .
C2 N2 Cu1 109.0(11) . .
C9 N4 Cu2 107.8(11) . .
C10 N5 C7 111.9(12) . .
C10 N5 Cu2 106.4(11) . .
C7 N5 Cu2 115.7(11) . .
C6 N6 Cu2 120.6(13) . .
C15 N7 Cu3 108.3(10) . .
C13 N8 C14 120.4(12) . .
C13 N8 Cu3 118.5(9) . .
C14 N8 Cu3 110.8(9) . .
C11 N9 Cu3 116.0(11) . .
C16 N10 Cu4 113.5(10) . .
C18 N11 C20 108.4(15) . .
C18 N11 Cu4 115.1(10) . .
C20 N11 Cu4 104.5(11) . .
C22 N12 Cu4 114.6(14) . .
C27 N13 Cu5 115.1(7) . .
C24 N14 C25 111.6(8) . .
C24 N14 Cu5 106.7(6) . .
C25 N14 Cu5 116.8(7) . .
C23 N15 Cu5 109.4(7) . .
C37 N19 Cu1 159.2(11) . .
C35 N21 Cu3 165.1(9) . .
C34 N22 Cu2 171.6(14) . .
C39 N24 Cu5 161.8(9) . .
C40 N25 Cu6 155.6(10) . .
C33 N26 Cu4 165.6(10) . .
C48 N27 Cu1 164.1(9) 1_565 .
C85 N28 Cu4 137.8(9) . .
C89 N35 Cu3 149.3(9) . 1_545
C41 N36 Cu6 153.1(10) . .
C45 N39 Cu8 164.6(10) . .
C46 N40 Cu9 156.2(9) . .
C47 N41 Cu10 157.6(9) . .
C42 N42 Cu7 153.8(9) . .
C66 N43 Cu7 156.4(9) . .
C53 N44 Cu7 112.3(8) . .
C52 N46 C51 116.5(9) . .
C52 N46 Cu7 107.8(7) . .
C51 N46 Cu7 114.3(7) . .
C49 N47 Cu7 118.7(7) . .
C59 N48 Cu9 111.7(9) . .
C57 N49 C58 110.4(9) . .
C57 N49 Cu9 118.6(7) . .
C58 N49 Cu9 106.7(7) . .
C54 N50 Cu9 120.1(8) . .
C77 N51 Cu8 107.2(13) . .
C76 N52 C75 108.9(14) . .
C76 N52 Cu8 108.6(10) . .
C75 N52 Cu8 115.9(10) . .
C73 N53 Cu8 113.8(12) . .
C70 N57 Cu9 153.3(9) . 1_545
C72 N58 Cu10 151.9(10) . .
C67 N60 Cu5 144.4(8) . 1_545
C64 N61 Cu10 113.0(9) . .
C63 N62 C62 111.5(12) . .
C63 N62 Cu10 106.8(8) . .
C62 N62 Cu10 118.4(8) . .
C60 N63 Cu10 118.9(9) . .
C81 N64 Cu8 166.4(12) . .
C84 N69 Cu2 139.3(10) . 4_464
C28 N16 Cu6 119.0(12) . .
C32A N18 Cu6 124(2) . .
C32 N18 Cu6 109.8(17) . .
C29 C28 N16 114.1(18) . .
C28 C29 C30 124(2) . .
C30 N17 C31 102.8(18) . .
C30 N17 Cu6 127.9(18) . .
C31 N17 Cu6 111.1(18) . .
N17 C30 C29 105(2) . .
N17 C31 C32 103(2) . .
N17 C31 C32A 113(2) . .
C5 N3 Cu1 110.0(13) . .
N3 C5 C4 110(2) . .
N2 C3 C4 111.2(18) . .
C5 C4 C3 107(2) . .
N18 C32 C31 101(2) . .
N18 C32A C31 95(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.503(17) .
C1 C2 1.550(18) .
C2 N2 1.536(17) .
C6 N6 1.455(18) .
C6 C8 1.517(19) .
C7 N5 1.51(2) .
C7 C8 1.528(17) .
C9 C10 1.43(2) .
C9 N4 1.452(18) .
C10 N5 1.41(2) .
C11 C12 1.46(2) .
C11 N9 1.464(16) .
C12 C13 1.39(2) .
C13 N8 1.44(2) .
C14 N8 1.44(2) .
C14 C15 1.583(18) .
C15 N7 1.493(17) .
C16 C19 1.43(3) .
C16 N10 1.486(15) .
C18 C19 1.42(3) .
C18 N11 1.53(2) .
C20 N11 1.55(3) .
C20 C22 1.57(3) .
C22 N12 1.42(2) .
C23 N15 1.478(15) .
C23 C24 1.516(15) .
C24 N14 1.485(14) .
C25 N14 1.487(13) .
C25 C26 1.528(16) .
C26 C27 1.514(17) .
C026 N29 1.145(12) .
C026 Mo2 2.154(9) .
C27 N13 1.477(13) .
C33 N26 1.158(13) .
C33 Mo1 2.159(11) .
C34 N22 1.131(16) .
C34 Mo1 2.156(13) .
C35 N21 1.121(12) .
C35 Mo1 2.156(11) .
C36 N20 1.163(18) .
C36 Mo1 2.160(13) .
C37 N19 1.155(13) .
C37 Mo1 2.126(10) .
C38 N23 1.185(17) .
C38 Mo1 2.112(12) .
C39 N24 1.135(13) .
C39 Mo1 2.154(12) .
C40 N25 1.165(14) .
C40 Mo1 2.148(12) .
C41 N36 1.108(13) .
C41 Mo3 2.170(11) .
C42 N42 1.121(13) .
C42 Mo3 2.166(11) .
C43 N37A 1.14(5) .
C43 N37 1.17(3) .
C43 Mo3 2.172(15) .
C44 N38 1.096(15) .
C44 Mo3 2.171(13) .
C45 N39 1.121(13) .
C45 Mo3 2.170(9) .
C46 N40 1.127(13) .
C46 Mo3 2.157(10) .
C47 N41 1.152(13) .
C47 Mo3 2.154(10) .
C48 N27 1.152(13) 1_545
C48 Mo3 2.144(10) .
C49 C50 1.506(17) .
C49 N47 1.508(14) .
C50 C51 1.433(19) .
C51 N46 1.485(16) .
C52 N46 1.484(14) .
C52 C53 1.515(18) .
C53 N44 1.444(15) .
C54 C56 1.51(2) .
C54 N50 1.533(15) .
C56 C57 1.47(2) .
C57 N49 1.466(14) .
C58 C59 1.49(2) .
C58 N49 1.545(18) .
C59 N48 1.549(17) .
C60 N63 1.435(15) .
C60 C61 1.53(2) .
C61 C62 1.50(2) .
C62 N62 1.431(16) .
C63 N62 1.421(18) .
C63 C64 1.54(2) .
C64 N61 1.416(19) .
C65 N59 1.189(15) .
C65 Mo4 2.163(13) .
C66 N43 1.138(13) .
C66 Mo4 2.148(11) .
C67 N60 1.171(12) .
C67 Mo4 2.145(10) .
C68 N54 1.153(14) .
C68 Mo4 2.172(11) .
C69 N55 1.150(14) .
C69 Mo4 2.181(13) .
C70 N57 1.181(13) .
C70 Mo4 2.137(10) .
C71 N56 1.146(14) .
C71 Mo4 2.176(10) .
C72 N58 1.111(13) .
C72 Mo4 2.145(10) .
C73 C74 1.43(3) .
C73 N53 1.54(2) .
C74 C75 1.55(3) .
C75 N52 1.45(2) .
C76 N52 1.42(2) .
C76 C77 1.49(3) .
C77 N51 1.38(2) .
C78 N65 1.138(13) .
C78 Mo5 2.177(10) .
C79 N038 1.132(14) .
C79 Mo5 2.192(13) .
C80 N67 1.086(15) .
C80 Mo5 2.174(13) .
C81 N64 1.160(16) .
C81 Mo5 2.143(14) .
C82 N66 1.136(16) .
C82 Mo5 2.166(13) .
C83 N68 1.144(14) .
C83 Mo5 2.163(11) .
C84 N69 1.167(14) .
C84 Mo5 2.122(11) .
C85 N28 1.105(14) .
C85 Mo2 2.140(12) .
C86 N34 1.140(13) .
C86 Mo2 2.167(10) .
C87 N33 1.090(13) .
C87 Mo2 2.207(11) .
C88 N32 1.177(14) .
C88 Mo2 2.182(11) .
C89 N35 1.149(13) .
C89 Mo2 2.156(10) .
C90 N31 1.157(13) .
C90 Mo2 2.166(11) .
C03C N70 1.191(15) .
C03C Mo5 2.137(12) .
C00T N30 1.152(13) .
C00T Mo2 2.153(9) .
Cu1 N2 1.965(12) .
Cu1 N19 1.998(10) .
Cu1 N1 2.014(11) .
Cu1 N3 2.039(15) .
Cu1 N27 2.173(9) .
Cu2 N22 1.934(11) .
Cu2 N6 1.985(16) .
Cu2 N4 1.988(13) .
Cu2 N5 1.996(11) .
Cu2 N69 2.277(12) 4_565
Cu3 N21 1.981(8) .
Cu3 N8 1.993(9) .
Cu3 N9 2.004(11) .
Cu3 N7 2.015(10) .
Cu3 N35 2.339(9) 1_565
Cu4 N26 1.970(9) .
Cu4 N11 1.993(13) .
Cu4 N10 2.005(11) .
Cu4 N12 2.018(13) .
Cu4 N28 2.246(9) .
Cu5 N24 1.996(9) .
Cu5 N13 2.011(8) .
Cu5 N15 2.013(9) .
Cu5 N14 2.054(8) .
Cu5 N60 2.245(8) 1_565
Cu6 N17 1.92(2) .
Cu6 N16 1.967(12) .
Cu6 N18 1.967(14) .
Cu6 N25 2.111(9) .
Cu6 N36 2.135(10) .
Cu7 N47 1.971(11) .
Cu7 N42 2.007(8) .
Cu7 N44 2.013(11) .
Cu7 N46 2.034(8) .
Cu7 N43 2.248(9) .
Cu8 N64 1.995(12) .
Cu8 N52 1.999(11) .
Cu8 N53 2.015(13) .
Cu8 N51 2.050(13) .
Cu8 N39 2.171(10) .
Cu9 N40 1.986(9) .
Cu9 N48 1.986(11) .
Cu9 N50 2.002(10) .
Cu9 N49 2.016(8) .
Cu9 N57 2.213(9) 1_565
Cu10 N41 1.993(9) .
Cu10 N63 2.002(9) .
Cu10 N61 2.005(10) .
Cu10 N62 2.059(10) .
Cu10 N58 2.191(9) .
N2 C3 1.494(17) .
N27 C48 1.153(13) 1_565
N35 Cu3 2.339(9) 1_545
N57 Cu9 2.213(9) 1_545
N60 Cu5 2.245(8) 1_545
N69 Cu2 2.277(12) 4_464
N16 C28 1.504(16) .
N18 C32A 1.36(4) .
N18 C32 1.53(2) .
C28 C29 1.495(18) .
C29 C30 1.554(19) .
N17 C30 1.493(19) .
N17 C31 1.534(19) .
C31 C32 1.56(2) .
C31 C32A 1.84(6) .
N3 C5 1.480(17) .
C5 C4 1.500(19) .
C3 C4 1.57(2) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.829 -0.626 -0.512 1932.4 458.6
2 0.322 -0.537 0.139 1932.4 458.6
