#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/22/7002283.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_7002283
loop_
_publ_author_name
'Maxim, Catalin'
'Mathonière, Corine'
'Andruh, Marius'
_publ_section_title
;
 New photomagnetic cyanido-bridged CuII--MoIV oligonuclear complexes:
 slight modification of the blocking ligands induces different
 structures
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7805
_journal_page_last               7810
_journal_paper_doi               10.1039/b905621a
_journal_year                    2009
_chemical_formula_sum            'C128 H132 Cu8 Mo2 N32 O20'
_chemical_formula_weight         3138.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                101.50(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                110.42(3)
_cell_formula_units_Z            1
_cell_length_a                   13.239(3)
_cell_length_b                   14.652(3)
_cell_length_c                   19.457(4)
_cell_measurement_reflns_used    26229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.89
_cell_measurement_theta_min      3.32
_cell_volume                     3303.6(17)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.691
_diffrn_measured_fraction_theta_max 0.691
_diffrn_measurement_device_type  'Stoe-IPDS II'
_diffrn_measurement_method       '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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.2839
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18105
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.2699
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                3114
_reflns_number_total             10987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905621a.txt
_cod_data_source_block           max52at1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3303.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002283
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
O1AW O -0.184(2) -0.589(2) 0.1078(14) 0.102(9) Uiso 0.40 1 d P . .
O2W O -0.1664(11) -0.2219(11) -0.2095(6) 0.159(6) Uani 1 1 d . . .
O1BW O 0.743(2) 0.458(2) 0.1854(15) 0.206(11) Uiso 0.60 1 d P . .
O4W O 1.068(3) 0.081(2) 0.2926(17) 0.405(16) Uiso 1 1 d . . .
O5W O 0.393(2) 0.350(2) 0.1034(16) 0.372(14) Uiso 1 1 d . . .
O6W O -0.157(2) -0.0038(11) 0.3615(13) 0.38(2) Uani 1 1 d . . .
O7W O 1.322(3) 0.451(4) 0.2032(19) 0.56(3) Uani 1 1 d . . .
C1 C 0.3121(11) -0.0749(12) 0.4029(12) 0.215(12) Uiso 1 1 d G . .
H1 H 0.3809 -0.0789 0.4035 0.258 Uiso 1 1 calc R . .
C2 C 0.2953(16) -0.0334(13) 0.4681(8) 0.201(11) Uiso 1 1 d G . .
H2 H 0.3528 -0.0096 0.5123 0.241 Uiso 1 1 calc R . .
C3 C 0.193(2) -0.0274(13) 0.4671(9) 0.319(19) Uiso 1 1 d G . .
H3 H 0.1813 0.0003 0.5107 0.383 Uiso 1 1 calc R . .
C4 C 0.1066(13) -0.0629(13) 0.4009(13) 0.223(12) Uiso 1 1 d G . .
H4 H 0.0378 -0.0589 0.4002 0.267 Uiso 1 1 calc R . .
C5 C 0.1234(13) -0.1044(11) 0.3357(9) 0.160(9) Uiso 1 1 d G . .
C6 C 0.0224(16) -0.1648(15) 0.2606(11) 0.139(8) Uiso 1 1 d DU . .
H06C H -0.0445 -0.1585 0.2698 0.167 Uiso 1 1 calc R . .
H06D H 0.0405 -0.1284 0.2253 0.167 Uiso 1 1 calc R . .
C7 C -0.0120(18) -0.2793(17) 0.2219(14) 0.206(11) Uani 1 1 d DU . .
H07A H -0.0312 -0.3182 0.2557 0.247 Uiso 1 1 calc R . .
H07B H -0.0787 -0.3033 0.1798 0.247 Uiso 1 1 calc R . .
C8 C 0.0681(17) -0.3801(19) 0.1489(13) 0.111(8) Uani 1 1 d U . .
H077 H -0.0048 -0.4309 0.1337 0.133 Uiso 1 1 calc R . .
C8C C 0.6358(14) 0.0967(12) 0.2901(8) 0.097(7) Uani 1 1 d . . .
C9 C 0.1450(16) -0.4066(15) 0.1158(10) 0.078(5) Uani 1 1 d U . .
C10 C 0.2601(15) -0.3374(14) 0.1393(9) 0.068(4) Uani 1 1 d U . .
C11 C 0.3310(14) -0.3736(12) 0.1072(9) 0.082(5) Uani 1 1 d . . .
H047 H 0.4074 -0.3311 0.1200 0.098 Uiso 1 1 calc R . .
C12 C 0.291(2) -0.4689(16) 0.0578(11) 0.114(7) Uani 1 1 d . . .
H060 H 0.3400 -0.4905 0.0376 0.137 Uiso 1 1 calc R . .
C13 C 0.176(2) -0.5331(18) 0.0383(12) 0.122(8) Uani 1 1 d . . .
H072 H 0.1487 -0.5978 0.0053 0.146 Uiso 1 1 calc R . .
C14 C 0.107(2) -0.5049(18) 0.0648(14) 0.119(8) Uani 1 1 d . . .
H045 H 0.0313 -0.5493 0.0504 0.143 Uiso 1 1 calc R . .
C15 C 0.0696(12) 0.1559(10) 0.0179(9) 0.059(4) Uani 1 1 d . . .
C16 C 0.0212(14) 0.2219(11) 0.0442(9) 0.077(5) Uani 1 1 d . . .
H070 H 0.0599 0.2710 0.0898 0.092 Uiso 1 1 calc R . .
C17 C -0.0796(16) 0.2168(16) 0.0058(15) 0.116(8) Uani 1 1 d . . .
H041 H -0.1095 0.2605 0.0261 0.140 Uiso 1 1 calc R . .
C18 C -0.1375(18) 0.149(2) -0.0619(14) 0.119(8) Uani 1 1 d . . .
H061 H -0.2063 0.1459 -0.0884 0.142 Uiso 1 1 calc R . .
C19 C -0.0928(14) 0.0852(13) -0.0899(9) 0.080(5) Uani 1 1 d . . .
H059 H -0.1337 0.0375 -0.1358 0.096 Uiso 1 1 calc R . .
C20 C 0.0122(11) 0.0869(12) -0.0536(8) 0.058(4) Uani 1 1 d . . .
C21 C 0.0560(12) 0.0222(11) -0.0863(7) 0.063(4) Uani 1 1 d . . .
H016 H 0.0060 -0.0269 -0.1299 0.076 Uiso 1 1 calc R . .
C22 C 0.1721(14) -0.0550(12) -0.1198(8) 0.085(5) Uani 1 1 d . . .
H02A H 0.1832 -0.0299 -0.1614 0.102 Uiso 1 1 calc R . .
H02B H 0.1061 -0.1194 -0.1382 0.102 Uiso 1 1 calc R . .
C23 C 0.2721(17) -0.0720(13) -0.0860(9) 0.091(5) Uani 1 1 d . . .
H06A H 0.2779 -0.1258 -0.1210 0.109 Uiso 1 1 calc R . .
H06B H 0.2618 -0.0948 -0.0434 0.109 Uiso 1 1 calc R . .
C24 C 0.3821(16) 0.0236(16) -0.0621(9) 0.087(6) Uani 1 1 d . . .
C25 C 0.4637(17) 0.0363(17) -0.0974(9) 0.099(7) Uani 1 1 d . . .
H1A H 0.4555 -0.0133 -0.1388 0.119 Uiso 1 1 calc R . .
C26 C 0.5591(15) 0.1278(19) -0.0675(12) 0.118(8) Uani 1 1 d . . .
H075 H 0.6178 0.1396 -0.0884 0.142 Uiso 1 1 calc R . .
C27 C 0.5678(14) 0.2011(15) -0.0072(10) 0.094(6) Uani 1 1 d . . .
H073 H 0.6325 0.2615 0.0138 0.113 Uiso 1 1 calc R . .
C28 C 0.4796(14) 0.1827(15) 0.0205(8) 0.079(5) Uani 1 1 d . . .
H026 H 0.4839 0.2329 0.0601 0.094 Uiso 1 1 calc R . .
C29 C 1.0183(11) 0.2660(10) 0.4108(9) 0.062(5) Uani 1 1 d . . .
H11 H 1.0193 0.2074 0.3825 0.074 Uiso 1 1 calc R . .
C30 C 0.9485(11) 0.2771(12) 0.2936(7) 0.075(5) Uani 1 1 d . . .
H02C H 0.8735 0.2222 0.2736 0.090 Uiso 1 1 calc R . .
H02D H 1.0017 0.2506 0.2802 0.090 Uiso 1 1 calc R . .
C31 C 0.9514(13) 0.3628(12) 0.2607(8) 0.080(5) Uani 1 1 d . . .
H03C H 0.8853 0.3764 0.2628 0.096 Uiso 1 1 calc R . .
H03D H 0.9464 0.3404 0.2092 0.096 Uiso 1 1 calc R . .
C32 C 1.0571(15) 0.4621(13) 0.2986(9) 0.067(4) Uani 1 1 d . . .
C33 C 1.1432(17) 0.5063(17) 0.2702(9) 0.081(5) Uani 1 1 d . . .
H049 H 1.1409 0.4735 0.2234 0.097 Uiso 1 1 calc R . .
C34 C 1.2314(17) 0.5974(16) 0.3097(11) 0.092(6) Uani 1 1 d . . .
H068 H 1.2890 0.6250 0.2898 0.110 Uiso 1 1 calc R . .
C35 C 1.2362(17) 0.6480(14) 0.3773(10) 0.087(6) Uani 1 1 d . . .
H063 H 1.2954 0.7106 0.4040 0.104 Uiso 1 1 calc R . .
C36 C 1.1504(16) 0.6034(13) 0.4050(8) 0.070(5) Uani 1 1 d . . .
H032 H 1.1522 0.6375 0.4513 0.084 Uiso 1 1 calc R . .
C37 C 0.9206(11) 0.6236(13) 0.4576(9) 0.065(5) Uani 1 1 d . . .
C38 C 0.8638(11) 0.6084(12) 0.3824(8) 0.070(5) Uani 1 1 d . . .
H031 H 0.8478 0.5487 0.3464 0.084 Uiso 1 1 calc R . .
C39 C 0.8325(12) 0.6840(16) 0.3636(9) 0.079(5) Uani 1 1 d . . .
H057 H 0.7971 0.6734 0.3143 0.095 Uiso 1 1 calc R . .
C40 C 0.8515(15) 0.7740(15) 0.4143(12) 0.102(6) Uani 1 1 d . . .
H058 H 0.8329 0.8249 0.4009 0.122 Uiso 1 1 calc R . .
C41 C 0.9002(14) 0.7819(13) 0.4865(10) 0.085(5) Uani 1 1 d . . .
H056 H 0.9103 0.8395 0.5223 0.102 Uiso 1 1 calc R . .
C42 C 0.9350(11) 0.7131(13) 0.5103(9) 0.060(4) Uani 1 1 d . . .
C43 C 0.3633(13) 0.4478(12) 0.3711(8) 0.055(4) Uani 1 1 d . . .
H021 H 0.3424 0.3979 0.3267 0.066 Uiso 1 1 calc R . .
C44 C 0.3030(12) 0.4285(11) 0.4213(9) 0.062(4) Uani 1 1 d . . .
H051 H 0.2412 0.3669 0.4105 0.075 Uiso 1 1 calc R . .
C45 C 0.3376(13) 0.5034(14) 0.4878(8) 0.065(4) Uani 1 1 d . . .
H022 H 0.2999 0.4930 0.5227 0.078 Uiso 1 1 calc R . .
C46 C 0.4280(15) 0.5923(12) 0.5007(8) 0.067(5) Uani 1 1 d . . .
H030 H 0.4528 0.6429 0.5453 0.081 Uiso 1 1 calc R . .
C47 C 0.4829(12) 0.6086(12) 0.4492(8) 0.059(4) Uani 1 1 d . . .
C48 C 0.5781(14) 0.7051(12) 0.4594(8) 0.094(6) Uani 1 1 d . . .
H03E H 0.6456 0.6924 0.4607 0.113 Uiso 1 1 calc R . .
H03F H 0.5919 0.7526 0.5063 0.113 Uiso 1 1 calc R . .
C49 C 0.5565(15) 0.7532(11) 0.3986(9) 0.102(7) Uani 1 1 d . . .
H03A H 0.4817 0.7532 0.3897 0.122 Uiso 1 1 calc R . .
H03B H 0.6115 0.8233 0.4133 0.122 Uiso 1 1 calc R . .
C050 C 0.6640(15) 0.7881(14) 0.1856(10) 0.092(6) Uani 1 1 d . . .
H050 H 0.6784 0.8559 0.2066 0.110 Uiso 1 1 calc R . .
C50 C 0.5982(12) 0.7474(11) 0.2900(8) 0.060(4) Uani 1 1 d . . .
H011 H 0.6104 0.8156 0.3059 0.071 Uiso 1 1 calc R . .
C51 C 0.6198(12) 0.7171(12) 0.2214(8) 0.055(4) Uani 1 1 d . . .
C52 C 0.5945(12) 0.6120(14) 0.1877(8) 0.057(4) Uani 1 1 d . . .
C53 C 0.6169(16) 0.5891(14) 0.1202(10) 0.099(6) Uani 1 1 d . . .
H048 H 0.6008 0.5217 0.0964 0.118 Uiso 1 1 calc R . .
C54 C 0.6613(19) 0.662(2) 0.0886(11) 0.132(8) Uani 1 1 d . . .
H069 H 0.6748 0.6442 0.0439 0.159 Uiso 1 1 calc R . .
C55 C 0.6866(19) 0.7632(18) 0.1228(13) 0.129(8) Uani 1 1 d . . .
H8 H 0.7192 0.8135 0.1019 0.155 Uiso 1 1 calc R . .
C56 C 0.4111(11) 0.1516(10) 0.1878(9) 0.056(4) Uani 1 1 d . . .
C57 C 0.4173(14) 0.0301(12) 0.2655(8) 0.069(5) Uani 1 1 d . . .
C58 C 0.3817(13) 0.1922(10) 0.3257(8) 0.056(4) Uani 1 1 d . . .
C59 C 0.5540(15) 0.1649(11) 0.4030(9) 0.085(6) Uani 1 1 d . . .
C60 C 0.6998(13) 0.2977(11) 0.3632(7) 0.064(5) Uani 1 1 d . . .
C61 C 0.5334(10) 0.3394(11) 0.3002(7) 0.052(4) Uani 1 1 d . . .
C62 C 0.6253(14) 0.2362(14) 0.2184(10) 0.084(7) Uani 1 1 d . . .
Cu1 Cu 0.25902(13) 0.09869(13) 0.03002(9) 0.0562(5) Uani 1 1 d . . .
Cu2 Cu 0.2324(2) -0.18232(16) 0.23695(13) 0.1062(9) Uani 1 1 d . . .
Cu3 Cu 0.52565(15) 0.54874(12) 0.30646(9) 0.0600(6) Uani 1 1 d . . .
Cu4 Cu 0.95470(15) 0.43384(14) 0.41828(9) 0.0704(6) Uani 1 1 d . . .
Mo Mo 0.53152(11) 0.18757(9) 0.29411(7) 0.0575(4) Uani 1 1 d . . .
N1 N 0.0828(14) -0.2982(14) 0.1960(11) 0.116(7) Uani 1 1 d DU . .
N1C N 0.3565(13) -0.0519(10) 0.2518(8) 0.104(5) Uani 1 1 d . . .
N2 N 0.2262(17) -0.1104(10) 0.3367(8) 0.152(7) Uiso 1 1 d G . .
N2C N 0.3486(9) 0.1336(10) 0.1325(7) 0.071(4) Uani 1 1 d . . .
N3 N 0.3880(11) 0.0971(12) -0.0061(7) 0.075(4) Uani 1 1 d . . .
N3C N 0.3022(11) 0.1877(9) 0.3366(7) 0.082(5) Uani 1 1 d . . .
N4 N 0.1515(9) 0.0178(8) -0.0678(5) 0.051(3) Uani 1 1 d . . .
N4C N 0.5595(16) 0.1483(12) 0.4586(9) 0.142(7) Uani 1 1 d . . .
N5 N 0.5654(9) 0.6956(8) 0.3318(7) 0.059(3) Uani 1 1 d . . .
N5C N 0.6920(13) 0.0564(12) 0.2881(9) 0.138(7) Uani 1 1 d . . .
N6 N 0.4492(10) 0.5356(9) 0.3859(6) 0.058(3) Uani 1 1 d . . .
N6C N 0.6761(13) 0.2642(14) 0.1814(8) 0.112(7) Uani 1 1 d . . .
N7 N 1.0631(10) 0.5117(11) 0.3679(7) 0.073(4) Uani 1 1 d . . .
N7C N 0.5342(9) 0.4176(9) 0.3027(6) 0.056(3) Uani 1 1 d . . .
N8 N 0.9777(10) 0.3120(9) 0.3749(6) 0.069(4) Uani 1 1 d . . .
N8C N 0.7882(9) 0.3552(9) 0.3954(6) 0.065(4) Uani 1 1 d . . .
O1 O 0.3031(8) -0.2467(8) 0.1849(6) 0.089(4) Uani 1 1 d . . .
O2 O 0.1678(8) 0.1660(7) 0.0585(5) 0.071(3) Uani 1 1 d . . .
O3 O 0.5571(9) 0.5405(7) 0.2161(5) 0.077(3) Uani 1 1 d . . .
O4 O 0.9566(8) 0.5588(7) 0.4786(5) 0.070(3) 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'
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
_geom_angle_publ_flag
C2 C1 N2 120.0 . . ?
C2 C1 H1 120.0 . . ?
N2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 120.0 . . ?
N2 C5 C6 116.6(17) . . ?
C4 C5 C6 122.5(17) . . ?
C7 C6 C5 121.6(18) . . ?
C7 C6 H06C 106.9 . . ?
C5 C6 H06C 106.9 . . ?
C7 C6 H06D 106.9 . . ?
C5 C6 H06D 106.9 . . ?
H06C C6 H06D 106.7 . . ?
N1 C7 C6 112.3(17) . . ?
N1 C7 H07A 109.1 . . ?
C6 C7 H07A 109.1 . . ?
N1 C7 H07B 109.1 . . ?
C6 C7 H07B 109.1 . . ?
H07A C7 H07B 107.9 . . ?
N1 C8 C9 131(2) . . ?
N1 C8 H077 114.6 . . ?
C9 C8 H077 114.6 . . ?
N5C C8C Mo 176.1(19) . . ?
C10 C9 C14 121(2) . . ?
C10 C9 C8 119.0(19) . . ?
C14 C9 C8 120(2) . . ?
O1 C10 C11 119.2(16) . . ?
O1 C10 C9 126.0(17) . . ?
C11 C10 C9 114.8(18) . . ?
C12 C11 C10 122.6(17) . . ?
C12 C11 H047 118.7 . . ?
C10 C11 H047 118.7 . . ?
C11 C12 C13 118.7(18) . . ?
C11 C12 H060 120.7 . . ?
C13 C12 H060 120.7 . . ?
C14 C13 C12 122(3) . . ?
C14 C13 H072 119.1 . . ?
C12 C13 H072 119.1 . . ?
C13 C14 C9 121(3) . . ?
C13 C14 H045 119.5 . . ?
C9 C14 H045 119.5 . . ?
O2 C15 C16 118.9(14) . . ?
O2 C15 C20 123.9(13) . . ?
C16 C15 C20 117.1(14) . . ?
C17 C16 C15 122.6(17) . . ?
C17 C16 H070 118.7 . . ?
C15 C16 H070 118.7 . . ?
C16 C17 C18 121(2) . . ?
C16 C17 H041 119.5 . . ?
C18 C17 H041 119.5 . . ?
C17 C18 C19 118(2) . . ?
C17 C18 H061 120.8 . . ?
C19 C18 H061 120.8 . . ?
C18 C19 C20 123.9(18) . . ?
C18 C19 H059 118.0 . . ?
C20 C19 H059 118.0 . . ?
C21 C20 C19 121.4(14) . . ?
C21 C20 C15 121.7(13) . . ?
C19 C20 C15 116.9(15) . . ?
N4 C21 C20 131.9(13) . . ?
N4 C21 H016 114.1 . . ?
C20 C21 H016 114.1 . . ?
N4 C22 C23 112.0(12) . . ?
N4 C22 H02A 109.2 . . ?
C23 C22 H02A 109.2 . . ?
N4 C22 H02B 109.2 . . ?
C23 C22 H02B 109.2 . . ?
H02A C22 H02B 107.9 . . ?
C22 C23 C24 112.9(15) . . ?
C22 C23 H06A 109.0 . . ?
C24 C23 H06A 109.0 . . ?
C22 C23 H06B 109.0 . . ?
C24 C23 H06B 109.0 . . ?
H06A C23 H06B 107.8 . . ?
N3 C24 C25 123.0(19) . . ?
N3 C24 C23 113.0(15) . . ?
C25 C24 C23 123.9(18) . . ?
C24 C25 C26 116.0(19) . . ?
C24 C25 H1A 122.0 . . ?
C26 C25 H1A 122.0 . . ?
C27 C26 C25 120.8(18) . . ?
C27 C26 H075 119.6 . . ?
C25 C26 H075 119.6 . . ?
C28 C27 C26 118.1(18) . . ?
C28 C27 H073 121.0 . . ?
C26 C27 H073 121.0 . . ?
N3 C28 C27 123.0(17) . . ?
N3 C28 H026 118.5 . . ?
C27 C28 H026 118.5 . . ?
N8 C29 C42 131.6(14) . 2_766 ?
N8 C29 H11 114.2 . . ?
C42 C29 H11 114.2 2_766 . ?
N8 C30 C31 111.6(13) . . ?
N8 C30 H02C 109.3 . . ?
C31 C30 H02C 109.3 . . ?
N8 C30 H02D 109.3 . . ?
C31 C30 H02D 109.3 . . ?
H02C C30 H02D 108.0 . . ?
C30 C31 C32 114.4(12) . . ?
C30 C31 H03C 108.7 . . ?
C32 C31 H03C 108.7 . . ?
C30 C31 H03D 108.7 . . ?
C32 C31 H03D 108.7 . . ?
H03C C31 H03D 107.6 . . ?
N7 C32 C33 118.2(16) . . ?
N7 C32 C31 114.4(16) . . ?
C33 C32 C31 127.4(17) . . ?
C34 C33 C32 121.1(17) . . ?
C34 C33 H049 119.5 . . ?
C32 C33 H049 119.5 . . ?
C35 C34 C33 121(2) . . ?
C35 C34 H068 119.5 . . ?
C33 C34 H068 119.5 . . ?
C34 C35 C36 117.5(19) . . ?
C34 C35 H063 121.2 . . ?
C36 C35 H063 121.2 . . ?
N7 C36 C35 122.9(15) . . ?
N7 C36 H032 118.5 . . ?
C35 C36 H032 118.5 . . ?
O4 C37 C42 120.0(15) . . ?
O4 C37 C38 122.9(15) . . ?
C42 C37 C38 117.1(15) . . ?
C39 C38 C37 119.5(15) . . ?
C39 C38 H031 120.3 . . ?
C37 C38 H031 120.3 . . ?
C40 C39 C38 123.6(16) . . ?
C40 C39 H057 118.2 . . ?
C38 C39 H057 118.2 . . ?
C41 C40 C39 114.6(17) . . ?
C41 C40 H058 122.7 . . ?
C39 C40 H058 122.7 . . ?
C42 C41 C40 126.2(18) . . ?
C42 C41 H056 116.9 . . ?
C40 C41 H056 116.9 . . ?
C41 C42 C37 118.9(16) . . ?
C41 C42 C29 117.9(17) . 2_766 ?
C37 C42 C29 123.2(15) . 2_766 ?
N6 C43 C44 120.8(14) . . ?
N6 C43 H021 119.6 . . ?
C44 C43 H021 119.6 . . ?
C43 C44 C45 118.3(14) . . ?
C43 C44 H051 120.8 . . ?
C45 C44 H051 120.8 . . ?
C46 C45 C44 118.5(15) . . ?
C46 C45 H022 120.7 . . ?
C44 C45 H022 120.7 . . ?
C45 C46 C47 121.0(15) . . ?
C45 C46 H030 119.5 . . ?
C47 C46 H030 119.5 . . ?
N6 C47 C46 119.8(15) . . ?
N6 C47 C48 117.1(13) . . ?
C46 C47 C48 123.1(14) . . ?
C47 C48 C49 112.7(13) . . ?
C47 C48 H03E 109.1 . . ?
C49 C48 H03E 109.1 . . ?
C47 C48 H03F 109.1 . . ?
C49 C48 H03F 109.1 . . ?
H03E C48 H03F 107.8 . . ?
N5 C49 C48 109.3(13) . . ?
N5 C49 H03A 109.8 . . ?
C48 C49 H03A 109.8 . . ?
N5 C49 H03B 109.8 . . ?
C48 C49 H03B 109.8 . . ?
H03A C49 H03B 108.3 . . ?
C55 C050 C51 123.0(19) . . ?
C55 C050 H050 118.5 . . ?
C51 C050 H050 118.5 . . ?
N5 C50 C51 129.9(14) . . ?
N5 C50 H011 115.0 . . ?
C51 C50 H011 115.0 . . ?
C050 C51 C52 118.4(15) . . ?
C050 C51 C50 121.3(16) . . ?
C52 C51 C50 120.4(14) . . ?
O3 C52 C53 119.2(16) . . ?
O3 C52 C51 124.2(13) . . ?
C53 C52 C51 116.5(16) . . ?
C54 C53 C52 122.2(18) . . ?
C54 C53 H048 118.9 . . ?
C52 C53 H048 118.9 . . ?
C53 C54 C55 120.3(19) . . ?
C53 C54 H069 119.9 . . ?
C55 C54 H069 119.9 . . ?
C050 C55 C54 120(2) . . ?
C050 C55 H8 120.2 . . ?
C54 C55 H8 120.2 . . ?
N2C C56 Mo 179.4(13) . . ?
N1C C57 Mo 178.5(15) . . ?
N3C C58 Mo 174.3(13) . . ?
N4C C59 Mo 175.9(18) . . ?
N8C C60 Mo 176.2(14) . . ?
N7C C61 Mo 179.5(12) . . ?
N6C C62 Mo 177.6(18) . . ?
O2 Cu1 N2C 91.5(5) . . ?
O2 Cu1 N4 94.9(4) . . ?
N2C Cu1 N4 160.5(5) . . ?
O2 Cu1 N3 151.0(5) . . ?
N2C Cu1 N3 92.0(5) . . ?
N4 Cu1 N3 91.2(5) . . ?
O1 Cu2 N1C 88.6(5) . . ?
O1 Cu2 N1 94.7(6) . . ?
N1C Cu2 N1 160.6(7) . . ?
O1 Cu2 N2 148.3(7) . . ?
N1C Cu2 N2 83.9(6) . . ?
N1 Cu2 N2 102.6(8) . . ?
O3 Cu3 N7C 89.0(4) . . ?
O3 Cu3 N5 94.4(5) . . ?
N7C Cu3 N5 161.7(5) . . ?
O3 Cu3 N6 164.7(5) . . ?
N7C Cu3 N6 89.9(5) . . ?
N5 Cu3 N6 91.4(5) . . ?
O4 Cu4 N8 168.4(5) . . ?
O4 Cu4 N8C 94.3(4) . . ?
N8 Cu4 N8C 92.9(5) . . ?
O4 Cu4 N7 93.0(5) . . ?
N8 Cu4 N7 87.8(5) . . ?
N8C Cu4 N7 137.5(5) . . ?
O4 Cu4 O4 78.9(4) . 2_766 ?
N8 Cu4 O4 90.0(4) . 2_766 ?
N8C Cu4 O4 112.1(4) . 2_766 ?
N7 Cu4 O4 110.4(4) . 2_766 ?
C57 Mo C56 72.9(5) . . ?
C57 Mo C60 142.4(5) . . ?
C56 Mo C60 140.8(5) . . ?
C57 Mo C62 118.5(6) . . ?
C56 Mo C62 71.6(5) . . ?
C60 Mo C62 74.1(6) . . ?
C57 Mo C61 141.6(5) . . ?
C56 Mo C61 80.8(5) . . ?
C60 Mo C61 73.5(5) . . ?
C62 Mo C61 77.0(6) . . ?
C57 Mo C59 79.7(6) . . ?
C56 Mo C59 145.3(6) . . ?
C60 Mo C59 72.8(6) . . ?
C62 Mo C59 142.1(6) . . ?
C61 Mo C59 110.2(5) . . ?
C57 Mo C58 75.5(5) . . ?
C56 Mo C58 78.3(5) . . ?
C60 Mo C58 119.4(5) . . ?
C62 Mo C58 139.7(6) . . ?
C61 Mo C58 72.2(5) . . ?
C59 Mo C58 74.4(6) . . ?
C57 Mo C8C 73.2(6) . . ?
C56 Mo C8C 112.0(5) . . ?
C60 Mo C8C 76.8(5) . . ?
C62 Mo C8C 76.0(7) . . ?
C61 Mo C8C 144.1(6) . . ?
C59 Mo C8C 78.9(6) . . ?
C58 Mo C8C 141.8(6) . . ?
C8 N1 C7 124(2) . . ?
C8 N1 Cu2 120.9(15) . . ?
C7 N1 Cu2 114.9(14) . . ?
C57 N1C Cu2 168.3(15) . . ?
C5 N2 C1 120.0 . . ?
C5 N2 Cu2 114.7(13) . . ?
C1 N2 Cu2 125.2(13) . . ?
C56 N2C Cu1 170.7(13) . . ?
C28 N3 C24 118.9(16) . . ?
C28 N3 Cu1 115.3(12) . . ?
C24 N3 Cu1 124.9(12) . . ?
C21 N4 C22 116.8(12) . . ?
C21 N4 Cu1 120.2(9) . . ?
C22 N4 Cu1 122.8(10) . . ?
C50 N5 C49 114.6(12) . . ?
C50 N5 Cu3 122.2(10) . . ?
C49 N5 Cu3 123.3(10) . . ?
C43 N6 C47 121.6(14) . . ?
C43 N6 Cu3 114.8(10) . . ?
C47 N6 Cu3 123.6(10) . . ?
C36 N7 C32 119.3(15) . . ?
C36 N7 Cu4 121.8(12) . . ?
C32 N7 Cu4 118.1(12) . . ?
C61 N7C Cu3 176.5(11) . . ?
C29 N8 C30 118.5(13) . . ?
C29 N8 Cu4 124.3(10) . . ?
C30 N8 Cu4 117.1(10) . . ?
C60 N8C Cu4 158.5(13) . . ?
C10 O1 Cu2 128.4(10) . . ?
C15 O2 Cu1 126.7(9) . . ?
C52 O3 Cu3 128.8(10) . . ?
C37 O4 Cu4 128.7(9) . . ?
C37 O4 Cu4 130.0(9) . 2_766 ?
Cu4 O4 Cu4 101.1(4) . 2_766 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 N2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N2 1.3900 . ?
C5 C6 1.60(2) . ?
C6 C7 1.552(16) . ?
C6 H06C 0.9700 . ?
C6 H06D 0.9700 . ?
C7 N1 1.536(15) . ?
C7 H07A 0.9700 . ?
C7 H07B 0.9700 . ?
C8 N1 1.28(2) . ?
C8 C9 1.43(2) . ?
C8 H077 0.9300 . ?
C8C N5C 1.102(15) . ?
C8C Mo 2.230(14) . ?
C9 C10 1.42(2) . ?
C9 C14 1.43(2) . ?
C10 O1 1.292(16) . ?
C10 C11 1.419(19) . ?
C11 C12 1.376(19) . ?
C11 H047 0.9300 . ?
C12 C13 1.41(3) . ?
C12 H060 0.9300 . ?
C13 C14 1.28(2) . ?
C13 H072 0.9300 . ?
C14 H045 0.9300 . ?
C15 O2 1.314(14) . ?
C15 C16 1.408(17) . ?
C15 C20 1.414(17) . ?
C16 C17 1.36(2) . ?
C16 H070 0.9300 . ?
C17 C18 1.35(2) . ?
C17 H041 0.9300 . ?
C18 C19 1.36(2) . ?
C18 H061 0.9300 . ?
C19 C20 1.411(18) . ?
C19 H059 0.9300 . ?
C20 C21 1.391(18) . ?
C21 N4 1.269(15) . ?
C21 H016 0.9300 . ?
C22 N4 1.459(15) . ?
C22 C23 1.477(18) . ?
C22 H02A 0.9700 . ?
C22 H02B 0.9700 . ?
C23 C24 1.53(2) . ?
C23 H06A 0.9700 . ?
C23 H06B 0.9700 . ?
C24 N3 1.339(17) . ?
C24 C25 1.38(2) . ?
C25 C26 1.39(2) . ?
C25 H1A 0.9300 . ?
C26 C27 1.38(2) . ?
C26 H075 0.9300 . ?
C27 C28 1.352(19) . ?
C27 H073 0.9300 . ?
C28 N3 1.315(17) . ?
C28 H026 0.9300 . ?
C29 N8 1.233(16) . ?
C29 C42 1.455(18) 2_766 ?
C29 H11 0.9300 . ?
C30 N8 1.481(15) . ?
C30 C31 1.512(18) . ?
C30 H02C 0.9700 . ?
C30 H02D 0.9700 . ?
C31 C32 1.530(19) . ?
C31 H03C 0.9700 . ?
C31 H03D 0.9700 . ?
C32 N7 1.369(17) . ?
C32 C33 1.384(19) . ?
C33 C34 1.37(2) . ?
C33 H049 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H068 0.9300 . ?
C35 C36 1.37(2) . ?
C35 H063 0.9300 . ?
C36 N7 1.359(17) . ?
C36 H032 0.9300 . ?
C37 O4 1.297(16) . ?
C37 C42 1.420(19) . ?
C37 C38 1.432(17) . ?
C38 C39 1.397(19) . ?
C38 H031 0.9300 . ?
C39 C40 1.39(2) . ?
C39 H057 0.9300 . ?
C40 C41 1.38(2) . ?
C40 H058 0.9300 . ?
C41 C42 1.364(19) . ?
C41 H056 0.9300 . ?
C42 C29 1.455(18) 2_766 ?
C43 N6 1.315(15) . ?
C43 C44 1.395(17) . ?
C43 H021 0.9300 . ?
C44 C45 1.387(17) . ?
C44 H051 0.9300 . ?
C45 C46 1.360(17) . ?
C45 H022 0.9300 . ?
C46 C47 1.365(17) . ?
C46 H030 0.9300 . ?
C47 N6 1.332(14) . ?
C47 C48 1.473(18) . ?
C48 C49 1.520(19) . ?
C48 H03E 0.9700 . ?
C48 H03F 0.9700 . ?
C49 N5 1.452(15) . ?
C49 H03A 0.9700 . ?
C49 H03B 0.9700 . ?
C050 C55 1.33(2) . ?
C050 C51 1.394(19) . ?
C050 H050 0.9300 . ?
C50 N5 1.261(15) . ?
C50 C51 1.439(18) . ?
C50 H011 0.9300 . ?
C51 C52 1.434(18) . ?
C52 O3 1.278(16) . ?
C52 C53 1.408(19) . ?
C53 C54 1.36(2) . ?
C53 H048 0.9300 . ?
C54 C55 1.39(2) . ?
C54 H069 0.9300 . ?
C55 H8 0.9300 . ?
C56 N2C 1.129(14) . ?
C56 Mo 2.168(15) . ?
C57 N1C 1.127(16) . ?
C57 Mo 2.150(17) . ?
C58 N3C 1.100(14) . ?
C58 Mo 2.213(16) . ?
C59 N4C 1.149(16) . ?
C59 Mo 2.185(17) . ?
C60 N8C 1.126(14) . ?
C60 Mo 2.180(15) . ?
C61 N7C 1.133(14) . ?
C61 Mo 2.196(16) . ?
C62 N6C 1.13(2) . ?
C62 Mo 2.19(2) . ?
Cu1 O2 1.905(9) . ?
Cu1 N2C 1.957(12) . ?
Cu1 N4 1.961(10) . ?
Cu1 N3 1.982(13) . ?
Cu2 O1 1.849(11) . ?
Cu2 N1C 1.956(15) . ?
Cu2 N1 1.974(18) . ?
Cu2 N2 2.049(12) . ?
Cu3 O3 1.879(10) . ?
Cu3 N7C 1.952(11) . ?
Cu3 N5 1.957(11) . ?
Cu3 N6 2.021(12) . ?
Cu4 O4 1.958(9) . ?
Cu4 N8 1.968(12) . ?
Cu4 N8C 2.000(12) . ?
Cu4 N7 2.052(14) . ?
Cu4 O4 2.064(9) 2_766 ?
O4 Cu4 2.064(9) 2_766 ?
