#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218066.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_7218066
loop_
_publ_author_name
'Hao, Xiu-Li'
'Ma, Yuan-Yuan'
'Wang, Yong-Hui'
'Zang, Hong-Ying'
'Li, Yang-Guang'
_publ_section_title
;
 Isopolymolybdate-induced organic--inorganic hybrid assemblies with copper
 ions and bichelate-bridging ligands
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10017
_journal_paper_doi               10.1039/C4CE01591F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C96 H80 Cu4 Mo8 N24 O26'
_chemical_formula_weight         3007.52
_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                117.470(3)
_cell_angle_beta                 109.431(3)
_cell_angle_gamma                91.167(3)
_cell_formula_units_Z            1
_cell_length_a                   13.7656(6)
_cell_length_b                   14.8306(6)
_cell_length_c                   16.0531(5)
_cell_measurement_reflns_used    4180
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1770
_cell_measurement_theta_min      3.0940
_cell_volume                     2682.3(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.6982
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0586
_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)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5540
_reflns_number_total             9406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01591f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7218060--7218066.cif.
;
_cod_original_cell_volume        2682.32(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218066
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
Cu1 Cu 0.72161(10) 0.09150(10) 0.29461(9) 0.0657(4) Uani 1 1 d .
Cu2 Cu 0.30697(11) 0.26815(13) 0.47389(10) 0.0821(5) Uani 1 1 d .
Mo1 Mo 0.02131(5) -0.47189(6) 0.12754(5) 0.0384(2) Uani 1 1 d .
Mo2 Mo 0.24203(6) -0.39443(6) 0.05767(5) 0.0450(2) Uani 1 1 d .
Mo3 Mo 0.05548(6) -0.25769(6) 0.06128(5) 0.0477(2) Uani 1 1 d .
Mo4 Mo 0.21156(6) -0.65652(6) -0.01103(5) 0.0477(2) Uani 1 1 d .
O1 O 0.0841(4) -0.4024(4) 0.0837(4) 0.0397(13) Uani 1 1 d .
O2 O 0.0782(5) -0.4064(5) 0.2577(4) 0.0581(16) Uani 1 1 d .
O3 O 0.3112(4) -0.3054(5) 0.1819(4) 0.0603(17) Uani 1 1 d .
O4 O -0.1154(4) -0.4745(4) 0.0923(4) 0.0483(14) Uani 1 1 d .
O5 O 0.2736(5) -0.6852(5) -0.0928(4) 0.0658(19) Uani 1 1 d .
O6 O 0.1651(4) -0.3085(4) 0.0147(4) 0.0447(14) Uani 1 1 d .
O7 O 0.0209(5) -0.1805(5) 0.0095(5) 0.0683(18) Uani 1 1 d .
O8 O 0.2472(4) -0.5156(5) 0.0787(4) 0.0503(15) Uani 1 1 d .
O9 O 0.2639(5) -0.7136(5) 0.0595(5) 0.071(2) Uani 1 1 d .
O10 O 0.1280(4) -0.1726(5) 0.1868(4) 0.0572(16) Uani 1 1 d .
O11 O 0.0470(4) -0.5977(4) 0.0879(4) 0.0496(15) Uani 1 1 d .
O12 O 0.0721(5) -0.7196(5) -0.0864(4) 0.0561(16) Uani 1 1 d .
O13 O 0.3303(4) -0.4102(5) 0.0015(4) 0.0622(17) Uani 1 1 d .
C1 C 0.7494(7) 0.2001(8) 0.5208(6) 0.062(3) Uani 1 1 d .
H1A H 0.7930 0.2573 0.5304 0.075 Uiso 1 1 calc R
C2 C 0.7346(8) 0.2050(9) 0.6039(7) 0.070(3) Uani 1 1 d .
H2A H 0.7670 0.2648 0.6694 0.084 Uiso 1 1 calc R
C3 C 0.6726(8) 0.1221(9) 0.5896(7) 0.069(3) Uani 1 1 d .
H3A H 0.6610 0.1237 0.6453 0.083 Uiso 1 1 calc R
C4 C 0.6275(7) 0.0368(8) 0.4949(6) 0.060(3) Uani 1 1 d .
H4A H 0.5854 -0.0218 0.4846 0.072 Uiso 1 1 calc R
C5 C 0.6432(6) 0.0364(7) 0.4144(5) 0.041(2) Uani 1 1 d .
C6 C 0.6000(6) -0.0528(7) 0.3109(6) 0.041(2) Uani 1 1 d .
C7 C 0.5398(7) -0.1515(8) 0.2698(7) 0.060(3) Uani 1 1 d .
H7A H 0.5158 -0.1784 0.3046 0.072 Uiso 1 1 calc R
C8 C 0.5228(8) -0.2007(8) 0.1688(7) 0.063(3) Uani 1 1 d .
H8A H 0.4832 -0.2690 0.1191 0.076 Uiso 1 1 calc R
C9 C 0.5802(8) -0.1516(8) 0.0580(6) 0.066(3) Uani 1 1 d .
H9A H 0.5400 -0.2219 0.0023 0.079 Uiso 1 1 calc R
H9B H 0.6548 -0.1482 0.0658 0.079 Uiso 1 1 calc R
C10 C 0.5385(7) -0.0723(8) 0.0294(6) 0.056(3) Uani 1 1 d .
C11 C 0.5907(8) -0.0276(10) -0.0048(8) 0.080(4) Uani 1 1 d .
H11 H 0.6556 -0.0456 -0.0084 0.096 Uiso 1 1 calc R
C12 C 0.4465(9) -0.0430(10) 0.0345(8) 0.084(4) Uani 1 1 d .
H12 H 0.4075 -0.0715 0.0589 0.101 Uiso 1 1 calc R
C14 C 0.8945(7) -0.0259(8) 0.4432(7) 0.063(3) Uani 1 1 d .
H14 H 0.8208 -0.0436 0.4046 0.075 Uiso 1 1 calc R
C15 C 0.9618(7) -0.0372(7) 0.3951(6) 0.056(2) Uani 1 1 d .
C16 C 0.9188(8) -0.0785(8) 0.2817(7) 0.066(3) Uani 1 1 d .
H16A H 0.9587 -0.1306 0.2517 0.079 Uiso 1 1 calc R
H16B H 0.8445 -0.1147 0.2524 0.079 Uiso 1 1 calc R
C17 C 0.9846(8) 0.0174(10) 0.2071(8) 0.078(3) Uani 1 1 d .
H17A H 1.0396 -0.0175 0.1945 0.094 Uiso 1 1 calc R
C18 C 0.9553(8) 0.0911(9) 0.1840(7) 0.069(3) Uani 1 1 d .
H18A H 0.9837 0.1184 0.1519 0.083 Uiso 1 1 calc R
C19 C 0.8734(8) 0.1190(8) 0.2177(6) 0.055(2) Uani 1 1 d .
C20 C 0.8050(8) 0.1927(8) 0.2106(7) 0.060(3) Uani 1 1 d .
C21 C 0.8222(10) 0.2565(9) 0.1742(7) 0.081(3) Uani 1 1 d .
H21A H 0.8802 0.2569 0.1548 0.097 Uiso 1 1 calc R
C22 C 0.7503(12) 0.3214(10) 0.1670(9) 0.097(4) Uani 1 1 d .
H22A H 0.7565 0.3643 0.1389 0.116 Uiso 1 1 calc R
C23 C 0.6713(12) 0.3218(9) 0.2011(9) 0.093(4) Uani 1 1 d .
H23A H 0.6238 0.3669 0.1985 0.112 Uiso 1 1 calc R
C24 C 0.6599(9) 0.2575(9) 0.2391(8) 0.077(3) Uani 1 1 d .
H24A H 0.6039 0.2581 0.2613 0.093 Uiso 1 1 calc R
C25 C 0.3244(12) 0.0605(12) 0.3091(12) 0.104(5) Uani 1 1 d .
H25A H 0.3633 0.0468 0.3617 0.124 Uiso 1 1 calc R
C26 C 0.2999(13) -0.0146(11) 0.2135(13) 0.109(5) Uani 1 1 d .
H26A H 0.3208 -0.0790 0.1997 0.131 Uiso 1 1 calc R
C27 C 0.2449(10) 0.0019(11) 0.1363(10) 0.093(4) Uani 1 1 d .
H27A H 0.2251 -0.0516 0.0677 0.111 Uiso 1 1 calc R
C28 C 0.2177(9) 0.0970(11) 0.1580(9) 0.080(3) Uani 1 1 d .
H28A H 0.1795 0.1106 0.1051 0.096 Uiso 1 1 calc R
C29 C 0.2482(8) 0.1729(9) 0.2608(8) 0.065(3) Uani 1 1 d .
C30 C 0.2183(7) 0.2740(9) 0.2899(7) 0.063(3) Uani 1 1 d .
C31 C 0.1771(8) 0.3239(10) 0.2344(8) 0.078(3) Uani 1 1 d .
H31A H 0.1570 0.2969 0.1633 0.093 Uiso 1 1 calc R
C32 C 0.1720(9) 0.4198(11) 0.3041(9) 0.086(4) Uani 1 1 d .
H32A H 0.1471 0.4727 0.2905 0.103 Uiso 1 1 calc R
C33 C 0.2073(8) 0.5085(9) 0.4911(7) 0.074(3) Uani 1 1 d .
H33A H 0.2309 0.5766 0.4991 0.088 Uiso 1 1 calc R
H33B H 0.2578 0.5035 0.5486 0.088 Uiso 1 1 calc R
C34 C 0.0990(8) 0.5035(8) 0.4955(7) 0.063(3) Uani 1 1 d .
C35 C 0.0821(10) 0.4826(11) 0.5604(10) 0.106(5) Uani 1 1 d .
H35 H 0.1378 0.4689 0.6043 0.128 Uiso 1 1 calc R
C36 C 0.0176(11) 0.5202(12) 0.4333(10) 0.108(5) Uani 1 1 d .
H36 H 0.0275 0.5341 0.3842 0.129 Uiso 1 1 calc R
C37 C 0.0979(9) 0.2243(10) 0.4905(10) 0.085(3) Uani 1 1 d .
H37A H 0.0706 0.1885 0.4183 0.102 Uiso 1 1 calc R
C38 C 0.0294(13) 0.2305(12) 0.5338(12) 0.123(5) Uani 1 1 d U
H38A H -0.0436 0.2015 0.4947 0.147 Uiso 1 1 calc R
C39 C 0.0688(13) 0.2800(11) 0.6355(12) 0.108(5) Uani 1 1 d .
H39A H 0.0216 0.2844 0.6684 0.130 Uiso 1 1 calc R
C40 C 0.1716(11) 0.3240(10) 0.6943(9) 0.087(3) Uani 1 1 d U
H40A H 0.1978 0.3588 0.7665 0.104 Uiso 1 1 calc R
C41 C 0.2382(9) 0.3142(9) 0.6393(7) 0.072(3) Uani 1 1 d .
C42 C 0.3386(6) 0.3593(7) 0.6839(7) 0.090(3) Uani 1 1 d GU
C43 C 0.4016(8) 0.4226(8) 0.7845(7) 0.124(4) Uani 1 1 d GU
H43A H 0.3814 0.4413 0.8405 0.149 Uiso 1 1 calc R
C44 C 0.4989(7) 0.4543(7) 0.7901(7) 0.114(4) Uani 1 1 d GU
H44A H 0.5580 0.4988 0.8507 0.137 Uiso 1 1 calc R
N11 N 0.4960(6) 0.4106(7) 0.6930(7) 0.119(3) Uani 1 1 d GU
N12 N 0.3969(6) 0.3519(6) 0.6273(5) 0.095(3) Uani 1 1 d GU
C45 C 0.5624(14) 0.4107(14) 0.6453(13) 0.153(6) Uani 1 1 d DU
H45A H 0.5580 0.3380 0.5951 0.184 Uiso 1 1 calc R
H45B H 0.6355 0.4383 0.6967 0.184 Uiso 1 1 calc R
C46 C 0.5401(18) 0.4742(16) 0.5905(13) 0.201(9) Uiso 1 1 d D
C47 C 0.5180(10) 0.4180(12) 0.4922(11) 0.109(4) Uiso 1 1 d D
H47 H 0.5297 0.3496 0.4738 0.131 Uiso 1 1 calc R
C48 C 0.522(2) 0.5658(17) 0.600(2) 0.242(11) Uiso 1 1 d D
H48 H 0.5339 0.6222 0.6659 0.290 Uiso 1 1 calc R
N1 N 0.7040(5) 0.1170(6) 0.4270(5) 0.0467(17) Uani 1 1 d .
N2 N 0.6194(5) -0.0437(5) 0.2386(5) 0.0449(17) Uani 1 1 d .
N3 N 0.5724(6) -0.1349(6) 0.1524(5) 0.0498(19) Uani 1 1 d .
N4 N 0.9235(6) 0.0008(6) 0.2512(5) 0.056(2) Uani 1 1 d .
N5 N 0.8540(6) 0.0630(6) 0.2583(5) 0.0518(19) Uani 1 1 d .
N6 N 0.7268(7) 0.1941(6) 0.2453(5) 0.061(2) Uani 1 1 d .
N7 N 0.2982(7) 0.1555(8) 0.3377(6) 0.073(3) Uani 1 1 d .
N8 N 0.2387(6) 0.3382(7) 0.3898(6) 0.058(2) Uani 1 1 d .
N9 N 0.2087(6) 0.4253(7) 0.3952(6) 0.064(2) Uani 1 1 d .
N10 N 0.1999(7) 0.2628(7) 0.5379(5) 0.067(2) Uani 1 1 d .
C13 C 1.0692(7) -0.0113(8) 0.4515(7) 0.062(3) Uani 1 1 d .
H13 H 1.1177 -0.0185 0.4195 0.074 Uiso 1 1 calc 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 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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
N6 Cu1 N2 133.4(3) . .
N6 Cu1 N1 127.9(3) . .
N2 Cu1 N1 80.3(3) . .
N6 Cu1 N5 81.2(3) . .
N2 Cu1 N5 111.6(3) . .
N1 Cu1 N5 128.1(3) . .
N7 Cu2 N12 145.8(3) . .
N7 Cu2 N8 82.1(3) . .
N12 Cu2 N8 122.5(3) . .
N7 Cu2 N10 123.6(3) . .
N12 Cu2 N10 77.4(3) . .
N8 Cu2 N10 102.6(3) . .
O2 Mo1 O11 106.2(3) . .
O2 Mo1 O4 107.5(3) . .
O11 Mo1 O4 111.4(3) . .
O2 Mo1 O1 107.1(3) . .
O11 Mo1 O1 111.6(2) . .
O4 Mo1 O1 112.7(2) . .
O3 Mo2 O13 104.7(3) . .
O3 Mo2 O6 99.5(3) . .
O13 Mo2 O6 100.4(2) . .
O3 Mo2 O8 95.2(3) . .
O13 Mo2 O8 99.9(3) . .
O6 Mo2 O8 150.9(2) . .
O3 Mo2 O4 163.4(2) . 2_545
O13 Mo2 O4 91.0(2) . 2_545
O6 Mo2 O4 82.4(2) . 2_545
O8 Mo2 O4 76.7(2) . 2_545
O3 Mo2 O1 92.4(2) . .
O13 Mo2 O1 162.6(2) . .
O6 Mo2 O1 73.30(19) . .
O8 Mo2 O1 81.17(19) . .
O4 Mo2 O1 72.21(18) 2_545 .
O7 Mo3 O10 104.1(3) . .
O7 Mo3 O6 100.6(3) . .
O10 Mo3 O6 100.6(3) . .
O7 Mo3 O12 100.4(3) . 2_545
O10 Mo3 O12 93.3(3) . 2_545
O6 Mo3 O12 151.1(2) . 2_545
O7 Mo3 O11 91.6(2) . 2_545
O10 Mo3 O11 163.2(2) . 2_545
O6 Mo3 O11 82.1(2) . 2_545
O12 Mo3 O11 77.7(2) 2_545 2_545
O7 Mo3 O1 163.5(2) . .
O10 Mo3 O1 92.2(2) . .
O6 Mo3 O1 73.03(19) . .
O12 Mo3 O1 81.2(2) 2_545 .
O11 Mo3 O1 72.59(17) 2_545 .
O5 Mo4 O9 105.8(3) . .
O5 Mo4 O12 107.8(3) . .
O9 Mo4 O12 107.7(3) . .
O5 Mo4 O8 109.4(3) . .
O9 Mo4 O8 106.1(3) . .
O12 Mo4 O8 119.2(2) . .
Mo1 O1 Mo3 133.7(2) . .
Mo1 O1 Mo2 136.2(2) . .
Mo3 O1 Mo2 89.08(17) . .
Mo1 O4 Mo2 123.4(3) . 2_545
Mo2 O6 Mo3 119.9(2) . .
Mo4 O8 Mo2 132.2(3) . .
Mo1 O11 Mo3 124.6(2) . 2_545
Mo4 O12 Mo3 137.7(3) . 2_545
N1 C1 C2 122.2(10) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 118.6(9) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 119.7(9) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C5 119.6(9) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 121.5(8) . .
N1 C5 C6 115.2(7) . .
C4 C5 C6 123.2(8) . .
N2 C6 C7 110.2(7) . .
N2 C6 C5 117.8(7) . .
C7 C6 C5 131.9(7) . .
C8 C7 C6 105.0(8) . .
C8 C7 H7A 127.5 . .
C6 C7 H7A 127.5 . .
N3 C8 C7 107.7(9) . .
N3 C8 H8A 126.1 . .
C7 C8 H8A 126.1 . .
N3 C9 C10 112.3(7) . .
N3 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N3 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C12 116.5(9) . .
C11 C10 C9 121.0(8) . .
C12 C10 C9 122.5(10) . .
C10 C11 C12 122.7(9) . 2_655
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 2_655 .
C10 C12 C11 120.9(10) . 2_655
C10 C12 H12 119.6 . .
C11 C12 H12 119.6 2_655 .
C15 C14 C13 121.9(8) . 2_756
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 2_756 .
C14 C15 C13 119.0(8) . .
C14 C15 C16 119.8(8) . .
C13 C15 C16 121.2(9) . .
N4 C16 C15 114.9(8) . .
N4 C16 H16A 108.5 . .
C15 C16 H16A 108.5 . .
N4 C16 H16B 108.5 . .
C15 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C18 C17 N4 108.9(9) . .
C18 C17 H17A 125.6 . .
N4 C17 H17A 125.6 . .
C17 C18 C19 104.4(9) . .
C17 C18 H18A 127.8 . .
C19 C18 H18A 127.8 . .
N5 C19 C18 111.0(9) . .
N5 C19 C20 117.7(9) . .
C18 C19 C20 131.2(9) . .
N6 C20 C21 123.4(10) . .
N6 C20 C19 115.0(8) . .
C21 C20 C19 121.6(10) . .
C20 C21 C22 117.2(11) . .
C20 C21 H21A 121.4 . .
C22 C21 H21A 121.4 . .
C23 C22 C21 119.0(10) . .
C23 C22 H22A 120.5 . .
C21 C22 H22A 120.5 . .
C22 C23 C24 120.8(12) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
N6 C24 C23 121.0(11) . .
N6 C24 H24A 119.5 . .
C23 C24 H24A 119.5 . .
C26 C25 N7 125.4(12) . .
C26 C25 H25A 117.3 . .
N7 C25 H25A 117.3 . .
C25 C26 C27 119.2(13) . .
C25 C26 H26A 120.4 . .
C27 C26 H26A 120.4 . .
C26 C27 C28 119.6(12) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C27 C28 C29 117.8(11) . .
C27 C28 H28A 121.1 . .
C29 C28 H28A 121.1 . .
N7 C29 C28 123.0(11) . .
N7 C29 C30 115.8(9) . .
C28 C29 C30 121.0(10) . .
N8 C30 C31 110.0(10) . .
N8 C30 C29 117.7(8) . .
C31 C30 C29 132.2(10) . .
C32 C31 C30 105.3(9) . .
C32 C31 H31A 127.3 . .
C30 C31 H31A 127.3 . .
N9 C32 C31 107.4(9) . .
N9 C32 H32A 126.3 . .
C31 C32 H32A 126.3 . .
N9 C33 C34 112.6(9) . .
N9 C33 H33A 109.1 . .
C34 C33 H33A 109.1 . .
N9 C33 H33B 109.1 . .
C34 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C35 C34 C36 117.7(11) . .
C35 C34 C33 120.5(10) . .
C36 C34 C33 121.8(9) . .
C34 C35 C36 121.0(11) . 2_566
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 2_566 .
C34 C36 C35 121.2(11) . 2_566
C34 C36 H36 119.4 . .
C35 C36 H36 119.4 2_566 .
N10 C37 C38 126.4(13) . .
N10 C37 H37A 116.8 . .
C38 C37 H37A 116.8 . .
C37 C38 C39 116.3(15) . .
C37 C38 H38A 121.9 . .
C39 C38 H38A 121.9 . .
C38 C39 C40 124.0(13) . .
C38 C39 H39A 118.0 . .
C40 C39 H39A 118.0 . .
C39 C40 C41 114.9(11) . .
C39 C40 H40A 122.5 . .
C41 C40 H40A 122.5 . .
C42 C41 N10 115.3(10) . .
C42 C41 C40 123.2(10) . .
N10 C41 C40 121.4(11) . .
C41 C42 C43 131.2(8) . .
C41 C42 N12 120.7(8) . .
C43 C42 N12 108.0 . .
C42 C43 C44 108.0 . .
C42 C43 H43A 126.0 . .
C44 C43 H43A 126.0 . .
N11 C44 C43 108.0 . .
N11 C44 H44A 126.0 . .
C43 C44 H44A 126.0 . .
N12 N11 C44 108.0 . .
N12 N11 C45 113.8(10) . .
C44 N11 C45 138.2(11) . .
N11 N12 C42 108.0 . .
N11 N12 Cu2 140.2(5) . .
C42 N12 Cu2 111.6(5) . .
N11 C45 C46 115.3(14) . .
N11 C45 H45A 108.5 . .
C46 C45 H45A 108.5 . .
N11 C45 H45B 108.5 . .
C46 C45 H45B 108.5 . .
H45A C45 H45B 107.5 . .
C47 C46 C48 102.1(18) . .
C47 C46 C45 113.1(17) . .
C48 C46 C45 144(2) . .
C46 C47 C48 136.5(14) . 2_666
C46 C47 H47 111.8 . .
C48 C47 H47 111.8 2_666 .
C46 C48 C47 121(2) . 2_666
C46 C48 H48 119.3 . .
C47 C48 H48 119.3 2_666 .
C5 N1 C1 118.5(7) . .
C5 N1 Cu1 113.3(5) . .
C1 N1 Cu1 128.1(6) . .
C6 N2 N3 106.0(7) . .
C6 N2 Cu1 113.0(5) . .
N3 N2 Cu1 140.4(5) . .
N2 N3 C8 111.0(7) . .
N2 N3 C9 120.1(8) . .
C8 N3 C9 129.0(8) . .
N5 N4 C17 110.6(8) . .
N5 N4 C16 119.8(8) . .
C17 N4 C16 129.4(9) . .
C19 N5 N4 105.1(7) . .
C19 N5 Cu1 111.7(6) . .
N4 N5 Cu1 142.8(6) . .
C24 N6 C20 118.4(8) . .
C24 N6 Cu1 127.2(7) . .
C20 N6 Cu1 114.2(6) . .
C29 N7 C25 114.9(10) . .
C29 N7 Cu2 113.7(7) . .
C25 N7 Cu2 130.9(8) . .
N9 N8 C30 105.2(7) . .
N9 N8 Cu2 144.4(6) . .
C30 N8 Cu2 110.4(6) . .
N8 N9 C32 112.1(9) . .
N8 N9 C33 120.4(7) . .
C32 N9 C33 127.1(9) . .
C37 N10 C41 117.0(10) . .
C37 N10 Cu2 127.5(7) . .
C41 N10 Cu2 115.1(8) . .
C15 C13 C14 119.1(8) . 2_756
C15 C13 H13 120.4 . .
C14 C13 H13 120.4 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 2.023(7) .
Cu1 N2 2.047(7) .
Cu1 N1 2.079(6) .
Cu1 N5 2.086(7) .
Cu2 N7 2.008(9) .
Cu2 N12 2.056(7) .
Cu2 N8 2.068(7) .
Cu2 N10 2.076(9) .
Mo1 O2 1.711(5) .
Mo1 O11 1.758(5) .
Mo1 O4 1.770(5) .
Mo1 O1 1.829(5) .
Mo2 O3 1.698(5) .
Mo2 O13 1.700(6) .
Mo2 O6 1.898(5) .
Mo2 O8 1.974(6) .
Mo2 O4 2.316(5) 2_545
Mo2 O1 2.356(5) .
Mo3 O7 1.693(5) .
Mo3 O10 1.707(5) .
Mo3 O6 1.918(5) .
Mo3 O12 1.983(6) 2_545
Mo3 O11 2.284(5) 2_545
Mo3 O1 2.353(5) .
Mo4 O5 1.697(5) .
Mo4 O9 1.698(5) .
Mo4 O12 1.833(6) .
Mo4 O8 1.842(6) .
O4 Mo2 2.316(5) 2_545
O11 Mo3 2.284(5) 2_545
O12 Mo3 1.983(6) 2_545
C1 N1 1.344(11) .
C1 C2 1.384(12) .
C1 H1A 0.9500 .
C2 C3 1.364(14) .
C2 H2A 0.9500 .
C3 C4 1.364(12) .
C3 H3A 0.9500 .
C4 C5 1.377(10) .
C4 H4A 0.9500 .
C5 N1 1.340(10) .
C5 C6 1.465(11) .
C6 N2 1.336(9) .
C6 C7 1.400(12) .
C7 C8 1.366(12) .
C7 H7A 0.9500 .
C8 N3 1.348(11) .
C8 H8A 0.9500 .
C9 N3 1.461(10) .
C9 C10 1.508(12) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.355(13) .
C10 C12 1.363(12) .
C11 C12 1.381(14) 2_655
C11 H11 0.9500 .
C12 C11 1.381(14) 2_655
C12 H12 0.9500 .
C14 C15 1.357(12) .
C14 C13 1.407(11) 2_756
C14 H14 0.9500 .
C15 C13 1.385(12) .
C15 C16 1.510(11) .
C16 N4 1.474(11) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.337(13) .
C17 N4 1.349(11) .
C17 H17A 0.9500 .
C18 C19 1.397(13) .
C18 H18A 0.9500 .
C19 N5 1.337(10) .
C19 C20 1.477(13) .
C20 N6 1.363(11) .
C20 C21 1.373(13) .
C21 C22 1.409(15) .
C21 H21A 0.9500 .
C22 C23 1.368(16) .
C22 H22A 0.9500 .
C23 C24 1.379(14) .
C23 H23A 0.9500 .
C24 N6 1.342(12) .
C24 H24A 0.9500 .
C25 C26 1.331(17) .
C25 N7 1.363(14) .
C25 H25A 0.9500 .
C26 C27 1.354(16) .
C26 H26A 0.9500 .
C27 C28 1.380(15) .
C27 H27A 0.9500 .
C28 C29 1.405(14) .
C28 H28A 0.9500 .
C29 N7 1.342(11) .
C29 C30 1.463(14) .
C30 N8 1.355(12) .
C30 C31 1.397(12) .
C31 C32 1.367(15) .
C31 H31A 0.9500 .
C32 N9 1.340(11) .
C32 H32A 0.9500 .
C33 N9 1.469(12) .
C33 C34 1.518(13) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.302(14) .
C34 C36 1.345(14) .
C35 C36 1.411(16) 2_566
C35 H35 0.9500 .
C36 C35 1.411(16) 2_566
C36 H36 0.9500 .
C37 N10 1.317(12) .
C37 C38 1.327(16) .
C37 H37A 0.9500 .
C38 C39 1.337(17) .
C38 H38A 0.9500 .
C39 C40 1.351(17) .
C39 H39A 0.9500 .
C40 C41 1.438(15) .
C40 H40A 0.9500 .
C41 C42 1.316(13) .
C41 N10 1.333(11) .
C42 C43 1.370(6) .
C42 N12 1.371(6) .
C43 C44 1.371(6) .
C43 H43A 0.9500 .
C44 N11 1.370(6) .
C44 H44A 0.9500 .
N11 N12 1.370(6) .
N11 C45 1.374(17) .
C45 C46 1.533(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.317(9) .
C46 C48 1.331(10) .
C47 C48 1.54(2) 2_666
C47 H47 0.9500 .
C48 C47 1.54(2) 2_666
C48 H48 0.9500 .
N2 N3 1.343(9) .
N4 N5 1.338(9) .
N8 N9 1.337(10) .
C13 C14 1.407(11) 2_756
C13 H13 0.9500 .
