#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218063.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_7218063
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            'C80 H70 Cu4 Mo8 N24 O29'
_chemical_formula_weight         2853.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.307(3)
_cell_length_b                   21.194(4)
_cell_length_c                   15.805(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4801.8(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.6834
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+8.7258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                6409
_reflns_number_total             8440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01591f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7218060--7218066.cif.'
_cod_original_cell_volume        4801.5(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7218063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.06013(5) 0.26029(3) 0.30243(5) 0.03341(17) Uani 1 1 d .
Cu2 Cu -0.25218(5) 0.34962(3) 0.36767(4) 0.03425(17) Uani 1 1 d .
Mo1 Mo -0.03521(3) 0.43172(2) -0.07672(3) 0.02557(11) Uani 1 1 d .
Mo2 Mo -0.04542(3) 0.41545(2) 0.16088(3) 0.03185(12) Uani 1 1 d .
Mo3 Mo -0.17481(4) 0.58634(2) -0.15084(3) 0.03817(14) Uani 1 1 d .
Mo4 Mo -0.21173(3) 0.50128(2) 0.01199(3) 0.03130(12) Uani 1 1 d .
O1 O -0.1579(2) 0.42209(17) 0.0607(2) 0.0337(9) Uani 1 1 d .
O2 O -0.1974(3) 0.58072(17) -0.0416(2) 0.0345(9) Uani 1 1 d .
O3 O -0.0837(3) 0.56310(18) -0.1997(2) 0.0353(9) Uani 1 1 d .
O4 O -0.0408(3) 0.33626(19) 0.1815(3) 0.0432(10) Uani 1 1 d .
O5 O -0.2403(3) 0.5310(2) 0.0982(3) 0.0570(13) Uani 1 1 d .
O6 O 0.0523(3) 0.4801(2) -0.0949(3) 0.0504(12) Uani 1 1 d .
O7 O -0.1811(4) 0.6651(2) -0.1677(3) 0.0660(15) Uani 1 1 d .
O8 O -0.0751(3) 0.4481(2) 0.2449(3) 0.0484(11) Uani 1 1 d .
O9 O -0.0631(3) 0.3720(2) -0.1520(3) 0.0617(13) Uani 1 1 d .
O10 O -0.2731(3) 0.5568(2) -0.2293(3) 0.0563(13) Uani 1 1 d .
O11 O 0.0098(3) 0.39888(19) 0.0327(3) 0.0437(10) Uani 1 1 d .
O12 O -0.1363(3) 0.4786(2) -0.0898(3) 0.0430(10) Uani 1 1 d .
O13 O -0.3144(3) 0.4761(2) -0.0627(3) 0.0557(12) Uani 1 1 d .
C1 C -0.3199(4) 0.4739(3) 0.2459(4) 0.0452(15) Uani 1 1 d .
H1A H -0.2570 0.4770 0.2487 0.054 Uiso 1 1 calc R
C2 C -0.3810(5) 0.5214(3) 0.2037(5) 0.0560(19) Uani 1 1 d .
H2A H -0.3608 0.5563 0.1775 0.067 Uiso 1 1 calc R
C3 C -0.4717(5) 0.5174(3) 0.2001(5) 0.0565(18) Uani 1 1 d .
H3A H -0.5149 0.5500 0.1721 0.068 Uiso 1 1 calc R
C4 C -0.4996(4) 0.4663(3) 0.2372(4) 0.0457(16) Uani 1 1 d .
H4A H -0.5623 0.4625 0.2347 0.055 Uiso 1 1 calc R
C5 C -0.4341(4) 0.4198(3) 0.2786(4) 0.0342(13) Uani 1 1 d .
C6 C -0.4562(4) 0.3643(3) 0.3223(4) 0.0352(13) Uani 1 1 d .
C7 C -0.5403(4) 0.3416(3) 0.3257(5) 0.059(2) Uani 1 1 d .
H7A H -0.6005 0.3597 0.2990 0.071 Uiso 1 1 calc R
C8 C -0.5169(4) 0.2874(4) 0.3759(5) 0.061(2) Uani 1 1 d .
H8A H -0.5590 0.2603 0.3906 0.073 Uiso 1 1 calc R
C9 C -0.3702(4) 0.2256(3) 0.4504(4) 0.0439(15) Uani 1 1 d .
H9A H -0.3584 0.1960 0.4073 0.053 Uiso 1 1 calc R
H9B H -0.4068 0.2030 0.4817 0.053 Uiso 1 1 calc R
C10 C -0.2774(4) 0.2465(3) 0.5196(4) 0.0361(13) Uani 1 1 d .
C11 C -0.2780(5) 0.2878(3) 0.5880(4) 0.0488(17) Uani 1 1 d .
H11A H -0.3360 0.3022 0.5900 0.059 Uiso 1 1 calc R
C12 C -0.1963(6) 0.3081(3) 0.6528(4) 0.0580(19) Uani 1 1 d .
H12A H -0.1978 0.3348 0.7005 0.070 Uiso 1 1 calc R
C13 C -0.1128(5) 0.2889(3) 0.6472(4) 0.0531(17) Uani 1 1 d .
H13A H -0.0560 0.3045 0.6893 0.064 Uiso 1 1 calc R
C14 C -0.1107(5) 0.2473(3) 0.5807(4) 0.0474(16) Uani 1 1 d .
H14A H -0.0522 0.2335 0.5792 0.057 Uiso 1 1 calc R
C15 C -0.1923(4) 0.2250(3) 0.5161(4) 0.0325(13) Uani 1 1 d .
C16 C -0.1909(4) 0.1760(3) 0.4469(4) 0.0374(14) Uani 1 1 d .
H16A H -0.2274 0.1388 0.4528 0.045 Uiso 1 1 calc R
H16B H -0.2213 0.1937 0.3856 0.045 Uiso 1 1 calc R
C17 C -0.0427(5) 0.1122(3) 0.5142(4) 0.0448(16) Uani 1 1 d .
H17A H -0.0623 0.0826 0.5490 0.054 Uiso 1 1 calc R
C18 C 0.0453(4) 0.1184(3) 0.5117(4) 0.0441(15) Uani 1 1 d .
H18A H 0.0988 0.0941 0.5438 0.053 Uiso 1 1 calc R
C19 C 0.0399(4) 0.1679(3) 0.4522(4) 0.0355(13) Uani 1 1 d .
C20 C 0.1103(4) 0.1976(3) 0.4223(4) 0.0354(13) Uani 1 1 d .
C21 C 0.2045(4) 0.1834(3) 0.4604(4) 0.0472(16) Uani 1 1 d .
H21A H 0.2258 0.1543 0.5091 0.057 Uiso 1 1 calc R
C22 C 0.2666(5) 0.2115(4) 0.4278(5) 0.062(2) Uani 1 1 d .
H22A H 0.3313 0.2024 0.4537 0.075 Uiso 1 1 calc R
C23 C 0.2337(4) 0.2531(4) 0.3566(5) 0.060(2) Uani 1 1 d .
H23A H 0.2752 0.2722 0.3314 0.071 Uiso 1 1 calc R
C24 C 0.1403(4) 0.2666(3) 0.3227(4) 0.0459(16) Uani 1 1 d .
H24A H 0.1183 0.2963 0.2749 0.055 Uiso 1 1 calc R
C25 C -0.0155(5) 0.1640(4) 0.1776(5) 0.0594(19) Uani 1 1 d .
H25A H 0.0482 0.1693 0.2142 0.071 Uiso 1 1 calc R
C26 C -0.0366(7) 0.1243(5) 0.1047(6) 0.085(3) Uani 1 1 d .
H26A H 0.0112 0.1035 0.0901 0.103 Uiso 1 1 calc R
C27 C -0.1278(7) 0.1157(5) 0.0539(7) 0.099(3) Uani 1 1 d .
H27A H -0.1446 0.0875 0.0040 0.119 Uiso 1 1 calc R
C28 C -0.1956(6) 0.1474(4) 0.0742(5) 0.079(3) Uani 1 1 d .
H28A H -0.2594 0.1425 0.0377 0.095 Uiso 1 1 calc R
C29 C -0.1695(5) 0.1872(3) 0.1495(4) 0.0477(16) Uani 1 1 d .
C30 C -0.2344(4) 0.2236(3) 0.1785(4) 0.0417(14) Uani 1 1 d .
C31 C -0.3301(5) 0.2277(4) 0.1501(4) 0.059(2) Uani 1 1 d .
H31A H -0.3745 0.2060 0.1012 0.070 Uiso 1 1 calc R
C32 C -0.3470(4) 0.2696(4) 0.2076(4) 0.0556(19) Uani 1 1 d .
H32A H -0.4075 0.2822 0.2050 0.067 Uiso 1 1 calc R
C33 C -0.2948(5) 0.4307(3) 0.5079(4) 0.0461(16) Uani 1 1 d .
H33A H -0.3579 0.4179 0.4802 0.055 Uiso 1 1 calc R
C34 C -0.2718(6) 0.4710(3) 0.5804(5) 0.0594(19) Uani 1 1 d .
H34A H -0.3184 0.4864 0.6019 0.071 Uiso 1 1 calc R
C35 C -0.1818(6) 0.4883(4) 0.6207(5) 0.068(2) Uani 1 1 d .
H35A H -0.1649 0.5158 0.6713 0.081 Uiso 1 1 calc R
C36 C -0.1143(5) 0.4666(3) 0.5891(4) 0.0576(19) Uani 1 1 d .
H36A H -0.0509 0.4789 0.6167 0.069 Uiso 1 1 calc R
C37 C -0.1424(4) 0.4256(3) 0.5147(4) 0.0391(14) Uani 1 1 d .
C38 C -0.0776(4) 0.3981(3) 0.4760(4) 0.0368(14) Uani 1 1 d .
C39 C 0.0157(4) 0.4049(3) 0.4905(4) 0.0482(16) Uani 1 1 d .
H39A H 0.0590 0.4316 0.5333 0.058 Uiso 1 1 calc R
C40 C 0.0328(4) 0.3652(3) 0.4304(4) 0.0468(16) Uani 1 1 d .
H40A H 0.0919 0.3594 0.4243 0.056 Uiso 1 1 calc R
N1 N -0.3448(3) 0.4236(2) 0.2829(3) 0.0361(11) Uani 1 1 d .
N2 N -0.3865(3) 0.3260(2) 0.3676(3) 0.0329(10) Uani 1 1 d .
N3 N -0.4245(3) 0.2792(2) 0.4007(3) 0.0401(12) Uani 1 1 d .
N4 N -0.0967(3) 0.1562(2) 0.4576(3) 0.0350(11) Uani 1 1 d .
N5 N -0.0469(3) 0.1910(2) 0.4196(3) 0.0361(11) Uani 1 1 d .
N6 N 0.0789(3) 0.2395(2) 0.3541(3) 0.0355(11) Uani 1 1 d .
N7 N -0.0799(4) 0.1956(2) 0.2002(3) 0.0416(12) Uani 1 1 d .
N8 N -0.1966(3) 0.2624(2) 0.2493(3) 0.0331(10) Uani 1 1 d .
N9 N -0.2670(3) 0.2909(2) 0.2685(3) 0.0373(11) Uani 1 1 d .
N10 N -0.2306(3) 0.4087(2) 0.4750(3) 0.0373(11) Uani 1 1 d .
N11 N -0.1156(3) 0.3560(2) 0.4082(3) 0.0327(11) Uani 1 1 d .
N12 N -0.0464(3) 0.3350(2) 0.3806(3) 0.0333(10) Uani 1 1 d .
O1W O -0.3183(4) 0.4103(3) -0.2387(4) 0.0918(18) Uiso 1 1 d .
O2W O -0.1029(9) 0.6059(6) 0.2478(9) 0.101(4) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N8 Cu1 N12 96.47(19) . .
N8 Cu1 N6 168.8(2) . .
N12 Cu1 N6 93.19(19) . .
N8 Cu1 N7 80.7(2) . .
N12 Cu1 N7 168.34(19) . .
N6 Cu1 N7 90.9(2) . .
N8 Cu1 N5 97.94(18) . .
N12 Cu1 N5 92.77(18) . .
N6 Cu1 N5 75.89(17) . .
N7 Cu1 N5 98.82(18) . .
N9 Cu2 N11 96.67(19) . .
N9 Cu2 N10 177.1(2) . .
N11 Cu2 N10 80.99(19) . .
N9 Cu2 N2 90.52(18) . .
N11 Cu2 N2 159.95(18) . .
N10 Cu2 N2 91.15(18) . .
N9 Cu2 N1 95.53(18) . .
N11 Cu2 N1 121.95(18) . .
N10 Cu2 N1 87.19(18) . .
N2 Cu2 N1 75.64(17) . .
O9 Mo1 O11 108.1(2) . .
O9 Mo1 O12 109.9(2) . .
O11 Mo1 O12 110.88(17) . .
O9 Mo1 O6 109.6(2) . .
O11 Mo1 O6 109.1(2) . .
O12 Mo1 O6 109.2(2) . .
O8 Mo2 O4 104.8(2) . .
O8 Mo2 O1 102.12(19) . .
O4 Mo2 O1 101.41(18) . .
O8 Mo2 O3 100.53(19) . 3_565
O4 Mo2 O3 101.77(18) . 3_565
O1 Mo2 O3 141.98(15) . 3_565
O8 Mo2 O6 88.91(18) . 3_565
O4 Mo2 O6 165.78(18) . 3_565
O1 Mo2 O6 71.56(15) . 3_565
O3 Mo2 O6 78.78(15) 3_565 3_565
O8 Mo2 O11 163.81(18) . .
O4 Mo2 O11 90.80(16) . .
O1 Mo2 O11 78.32(15) . .
O3 Mo2 O11 71.65(15) 3_565 .
O6 Mo2 O11 75.80(14) 3_565 .
O7 Mo3 O10 105.2(3) . .
O7 Mo3 O2 100.87(18) . .
O10 Mo3 O2 104.24(19) . .
O7 Mo3 O3 101.76(19) . .
O10 Mo3 O3 101.39(18) . .
O2 Mo3 O3 139.68(16) . .
O7 Mo3 O12 165.7(2) . .
O10 Mo3 O12 88.45(19) . .
O2 Mo3 O12 71.22(14) . .
O3 Mo3 O12 78.98(14) . .
O13 Mo4 O5 103.9(2) . .
O13 Mo4 O1 99.71(19) . .
O5 Mo4 O1 101.53(18) . .
O13 Mo4 O2 100.95(19) . .
O5 Mo4 O2 97.44(18) . .
O1 Mo4 O2 147.56(15) . .
O13 Mo4 O12 90.98(19) . .
O5 Mo4 O12 164.0(2) . .
O1 Mo4 O12 81.31(15) . .
O2 Mo4 O12 73.61(14) . .
O13 Mo4 O6 165.5(2) . 3_565
O5 Mo4 O6 90.0(2) . 3_565
O1 Mo4 O6 72.96(15) . 3_565
O2 Mo4 O6 81.03(15) . 3_565
O12 Mo4 O6 75.70(15) . 3_565
Mo2 O1 Mo4 122.73(19) . .
Mo3 O2 Mo4 123.0(2) . .
Mo3 O3 Mo2 129.7(2) . 3_565
Mo1 O6 Mo4 133.8(2) . 3_565
Mo1 O6 Mo2 131.9(2) . 3_565
Mo4 O6 Mo2 88.11(14) 3_565 3_565
Mo1 O11 Mo2 128.14(19) . .
Mo1 O12 Mo4 130.6(2) . .
Mo1 O12 Mo3 129.5(2) . .
Mo4 O12 Mo3 88.33(13) . .
N1 C1 C2 123.1(6) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 118.7(6) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C4 C3 C2 119.6(6) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 118.6(6) . .
C3 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
N1 C5 C4 122.1(5) . .
N1 C5 C6 115.0(5) . .
C4 C5 C6 122.8(5) . .
N2 C6 C7 110.2(5) . .
N2 C6 C5 118.0(5) . .
C7 C6 C5 131.8(6) . .
C8 C7 C6 104.8(6) . .
C8 C7 H7A 127.6 . .
C6 C7 H7A 127.6 . .
N3 C8 C7 108.2(6) . .
N3 C8 H8A 125.9 . .
C7 C8 H8A 125.9 . .
N3 C9 C10 111.8(5) . .
N3 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N3 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 119.7(6) . .
C11 C10 C9 118.7(6) . .
C15 C10 C9 121.6(5) . .
C12 C11 C10 121.4(6) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C13 C12 C11 118.9(6) . .
C13 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
C12 C13 C14 120.5(7) . .
C12 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
C13 C14 C15 121.5(6) . .
C13 C14 H14A 119.3 . .
C15 C14 H14A 119.3 . .
C14 C15 C10 118.0(5) . .
C14 C15 C16 121.8(5) . .
C10 C15 C16 120.1(5) . .
N4 C16 C15 112.3(5) . .
N4 C16 H16A 109.1 . .
C15 C16 H16A 109.1 . .
N4 C16 H16B 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
N4 C17 C18 107.1(5) . .
N4 C17 H17A 126.5 . .
C18 C17 H17A 126.5 . .
C17 C18 C19 105.5(5) . .
C17 C18 H18A 127.3 . .
C19 C18 H18A 127.3 . .
N5 C19 C18 110.6(5) . .
N5 C19 C20 117.6(5) . .
C18 C19 C20 131.8(6) . .
N6 C20 C21 121.0(5) . .
N6 C20 C19 116.4(5) . .
C21 C20 C19 122.6(5) . .
C22 C21 C20 119.8(6) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
C21 C22 C23 118.9(6) . .
C21 C22 H22A 120.5 . .
C23 C22 H22A 120.5 . .
C24 C23 C22 119.0(6) . .
C24 C23 H23A 120.5 . .
C22 C23 H23A 120.5 . .
N6 C24 C23 122.6(6) . .
N6 C24 H24A 118.7 . .
C23 C24 H24A 118.7 . .
N7 C25 C26 123.5(8) . .
N7 C25 H25A 118.2 . .
C26 C25 H25A 118.2 . .
C27 C26 C25 118.1(7) . .
C27 C26 H26A 121.0 . .
C25 C26 H26A 121.0 . .
C26 C27 C28 120.2(8) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C27 C28 C29 118.9(8) . .
C27 C28 H28A 120.5 . .
C29 C28 H28A 120.5 . .
N7 C29 C28 121.2(6) . .
N7 C29 C30 114.3(5) . .
C28 C29 C30 124.5(7) . .
N8 C30 C31 109.3(5) . .
N8 C30 C29 116.5(6) . .
C31 C30 C29 134.2(6) . .
C32 C31 C30 104.7(5) . .
C32 C31 H31A 127.7 . .
C30 C31 H31A 127.7 . .
N9 C32 C31 111.0(5) . .
N9 C32 H32A 124.5 . .
C31 C32 H32A 124.5 . .
N10 C33 C34 122.0(6) . .
N10 C33 H33A 119.0 . .
C34 C33 H33A 119.0 . .
C35 C34 C33 118.9(7) . .
C35 C34 H34A 120.6 . .
C33 C34 H34A 120.6 . .
C34 C35 C36 120.7(7) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C35 C36 C37 117.6(7) . .
C35 C36 H36A 121.2 . .
C37 C36 H36A 121.2 . .
N10 C37 C36 121.8(6) . .
N10 C37 C38 115.1(5) . .
C36 C37 C38 123.0(6) . .
N11 C38 C39 109.5(5) . .
N11 C38 C37 115.3(5) . .
C39 C38 C37 135.3(6) . .
C40 C39 C38 105.3(5) . .
C40 C39 H39A 127.4 . .
C38 C39 H39A 127.4 . .
N12 C40 C39 110.2(5) . .
N12 C40 H40A 124.9 . .
C39 C40 H40A 124.9 . .
C1 N1 C5 117.9(5) . .
C1 N1 Cu2 127.4(4) . .
C5 N1 Cu2 114.2(4) . .
C6 N2 N3 106.5(4) . .
C6 N2 Cu2 116.8(4) . .
N3 N2 Cu2 136.6(4) . .
C8 N3 N2 110.3(5) . .
C8 N3 C9 126.9(5) . .
N2 N3 C9 122.7(4) . .
N5 N4 C17 111.2(5) . .
N5 N4 C16 119.0(5) . .
C17 N4 C16 128.8(5) . .
C19 N5 N4 105.6(4) . .
C19 N5 Cu1 109.7(3) . .
N4 N5 Cu1 143.2(4) . .
C24 N6 C20 118.7(5) . .
C24 N6 Cu1 121.9(4) . .
C20 N6 Cu1 119.4(4) . .
C29 N7 C25 118.0(6) . .
C29 N7 Cu1 113.4(4) . .
C25 N7 Cu1 128.6(5) . .
C30 N8 N9 108.3(5) . .
C30 N8 Cu1 115.1(4) . .
N9 N8 Cu1 136.4(4) . .
C32 N9 N8 106.6(5) . .
C32 N9 Cu2 127.6(4) . .
N8 N9 Cu2 125.8(4) . .
C37 N10 C33 119.0(5) . .
C37 N10 Cu2 113.7(4) . .
C33 N10 Cu2 127.4(4) . .
N12 N11 C38 107.6(4) . .
N12 N11 Cu2 137.4(4) . .
C38 N11 Cu2 114.5(4) . .
C40 N12 N11 107.5(5) . .
C40 N12 Cu1 128.3(4) . .
N11 N12 Cu1 122.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 1.960(5) .
Cu1 N12 1.974(5) .
Cu1 N6 2.042(4) .
Cu1 N7 2.059(5) .
Cu1 N5 2.315(4) .
Cu2 N9 1.951(5) .
Cu2 N11 1.964(4) .
Cu2 N10 2.040(5) .
Cu2 N2 2.115(4) .
Cu2 N1 2.221(5) .
Mo1 O9 1.686(4) .
Mo1 O11 1.765(4) .
Mo1 O12 1.789(4) .
Mo1 O6 1.789(4) .
Mo2 O8 1.694(4) .
Mo2 O4 1.706(4) .
Mo2 O1 1.891(4) .
Mo2 O3 1.908(4) 3_565
Mo2 O6 2.433(4) 3_565
Mo2 O11 2.478(4) .
Mo3 O7 1.687(4) .
Mo3 O10 1.698(5) .
Mo3 O2 1.879(3) .
Mo3 O3 1.881(4) .
Mo3 O12 2.469(4) .
Mo4 O13 1.688(4) .
Mo4 O5 1.691(4) .
Mo4 O1 1.909(4) .
Mo4 O2 1.932(4) .
Mo4 O12 2.335(4) .
Mo4 O6 2.363(4) 3_565
O3 Mo2 1.908(4) 3_565
O6 Mo4 2.363(4) 3_565
O6 Mo2 2.433(4) 3_565
C1 N1 1.334(7) .
C1 C2 1.378(9) .
C1 H1A 0.9500 .
C2 C3 1.372(9) .
C2 H2A 0.9500 .
C3 C4 1.370(9) .
C3 H3A 0.9500 .
C4 C5 1.394(8) .
C4 H4A 0.9500 .
C5 N1 1.346(7) .
C5 C6 1.463(8) .
C6 N2 1.332(7) .
C6 C7 1.392(8) .
C7 C8 1.370(9) .
C7 H7A 0.9500 .
C8 N3 1.341(7) .
C8 H8A 0.9500 .
C9 N3 1.462(7) .
C9 C10 1.523(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.393(8) .
C10 C15 1.400(7) .
C11 C12 1.378(10) .
C11 H11A 0.9500 .
C12 C13 1.374(10) .
C12 H12A 0.9500 .
C13 C14 1.381(9) .
C13 H13A 0.9500 .
C14 C15 1.390(8) .
C14 H14A 0.9500 .
C15 C16 1.513(8) .
C16 N4 1.454(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N4 1.355(7) .
C17 C18 1.368(8) .
C17 H17A 0.9500 .
C18 C19 1.392(8) .
C18 H18A 0.9500 .
C19 N5 1.338(7) .
C19 C20 1.461(8) .
C20 N6 1.349(7) .
C20 C21 1.387(8) .
C21 C22 1.367(9) .
C21 H21A 0.9500 .
C22 C23 1.379(9) .
C22 H22A 0.9500 .
C23 C24 1.368(8) .
C23 H23A 0.9500 .
C24 N6 1.338(7) .
C24 H24A 0.9500 .
C25 N7 1.339(8) .
C25 C26 1.370(10) .
C25 H25A 0.9500 .
C26 C27 1.356(12) .
C26 H26A 0.9500 .
C27 C28 1.366(11) .
C27 H27A 0.9500 .
C28 C29 1.398(9) .
C28 H28A 0.9500 .
C29 N7 1.336(8) .
C29 C30 1.454(8) .
C30 N8 1.345(7) .
C30 C31 1.376(8) .
C31 C32 1.359(9) .
C31 H31A 0.9500 .
C32 N9 1.343(7) .
C32 H32A 0.9500 .
C33 N10 1.345(7) .
C33 C34 1.372(9) .
C33 H33A 0.9500 .
C34 C35 1.350(10) .
C34 H34A 0.9500 .
C35 C36 1.374(10) .
C35 H35A 0.9500 .
C36 C37 1.403(8) .
C36 H36A 0.9500 .
C37 N10 1.322(7) .
C37 C38 1.458(8) .
C38 N11 1.360(7) .
C38 C39 1.371(8) .
C39 C40 1.363(9) .
C39 H39A 0.9500 .
C40 N12 1.352(7) .
C40 H40A 0.9500 .
N2 N3 1.345(6) .
N4 N5 1.345(6) .
N8 N9 1.358(6) .
N11 N12 1.355(6) .
