#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:38:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015122.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_7015122
loop_
_publ_author_name
'Zhang, Wen'
'Sun, Hao-Ling'
'Sato, Osamu'
_publ_section_title
;
 Synthesis, characterization, and photoresponsive properties of a
 series of Mo(IV)-Cu(II) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2735
_journal_page_last               2743
_journal_paper_doi               10.1039/c0dt01213k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44 H36 Cl Cu2 Mo N16 O4'
_chemical_formula_weight         1111.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.132(3)
_cell_length_b                   17.736(2)
_cell_length_c                   15.286(2)
_cell_measurement_reflns_used    13340
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4617.1(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36616
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         36616
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                8601
_reflns_number_total             10520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01213k.txt
_cod_data_source_block           7_ccdc_671022
_cod_original_cell_volume        4617(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.249524(10) 0.545406(10) 0.753272(11) 0.00798(5) Uani 1 1 d . . .
Cu1 Cu 0.454153(15) 0.686175(14) 0.646831(18) 0.01318(7) Uani 1 1 d . . .
Cu2 Cu 0.047633(15) 0.671479(14) 0.875552(18) 0.01198(7) Uani 1 1 d . . .
Cl1 Cl 0.25760(3) 0.41839(3) 0.23262(4) 0.01854(12) Uani 1 1 d . . .
N1 N 0.46603(11) 0.63283(10) 0.53446(13) 0.0163(4) Uani 1 1 d . . .
N2 N 0.53670(11) 0.67884(9) 0.77929(12) 0.0151(4) Uani 1 1 d . . .
N3 N 0.39201(11) 0.78574(10) 0.63057(13) 0.0176(4) Uani 1 1 d . . .
N4 N 0.53542(10) 0.75488(9) 0.62715(12) 0.0115(4) Uani 1 1 d . . .
N5 N 0.37461(11) 0.62013(10) 0.66456(13) 0.0181(4) Uani 1 1 d . . .
N6 N -0.03336(11) 0.65983(10) 0.74230(12) 0.0149(4) Uani 1 1 d . . .
N7 N 0.10815(11) 0.77177(9) 0.88654(13) 0.0168(4) Uani 1 1 d . . .
N8 N 0.03226(10) 0.62108(9) 0.98887(12) 0.0133(4) Uani 1 1 d . . .
N9 N -0.03533(10) 0.74204(9) 0.88853(11) 0.0109(4) Uani 1 1 d . . .
N10 N 0.12785(11) 0.60485(9) 0.85838(12) 0.0146(4) Uani 1 1 d . . .
N11 N 0.15765(11) 0.69597(10) 0.63906(14) 0.0221(4) Uani 1 1 d . . .
N12 N 0.33630(11) 0.69366(10) 0.87840(14) 0.0227(5) Uani 1 1 d . . .
N13 N 0.21685(12) 0.39016(11) 0.85394(14) 0.0231(5) Uani 1 1 d . . .
N14 N 0.07815(11) 0.48080(10) 0.61420(14) 0.0208(4) Uani 1 1 d . . .
N15 N 0.28998(12) 0.41099(11) 0.62669(14) 0.0245(5) Uani 1 1 d . . .
N16 N 0.42335(11) 0.48505(10) 0.88941(14) 0.0215(4) Uani 1 1 d . . .
C1 C 0.41617(15) 0.58332(13) 0.47736(17) 0.0262(6) Uani 1 1 d . . .
H1A H 0.3714 0.5691 0.4898 0.031 Uiso 1 1 calc R . .
C2 C 0.42917(18) 0.55296(14) 0.40122(19) 0.0381(7) Uani 1 1 d . . .
H2A H 0.3936 0.5192 0.3623 0.046 Uiso 1 1 calc R . .
C3 C 0.49624(19) 0.57360(14) 0.38369(18) 0.0390(7) Uani 1 1 d . . .
H3A H 0.5065 0.5534 0.3329 0.047 Uiso 1 1 calc R . .
C4 C 0.54783(16) 0.62420(13) 0.44156(17) 0.0262(6) Uani 1 1 d . . .
H4A H 0.5934 0.6383 0.4309 0.031 Uiso 1 1 calc R . .
C5 C 0.53030(13) 0.65369(11) 0.51618(16) 0.0157(5) Uani 1 1 d . . .
C6 C 0.58236(12) 0.70834(12) 0.58395(15) 0.0146(5) Uani 1 1 d . . .
H6A H 0.6227 0.6811 0.6321 0.017 Uiso 1 1 calc R . .
H6B H 0.6079 0.7409 0.5521 0.017 Uiso 1 1 calc R . .
C7 C 0.54106(14) 0.62728(12) 0.84556(16) 0.0206(5) Uani 1 1 d . . .
H7A H 0.4994 0.5940 0.8363 0.025 Uiso 1 1 calc R . .
C8 C 0.60470(15) 0.62209(13) 0.92618(16) 0.0224(5) Uani 1 1 d . . .
H8A H 0.6060 0.5859 0.9708 0.027 Uiso 1 1 calc R . .
C9 C 0.66687(15) 0.67118(13) 0.94037(16) 0.0237(6) Uani 1 1 d . . .
H9A H 0.7109 0.6681 0.9941 0.028 Uiso 1 1 calc R . .
C10 C 0.66242(14) 0.72502(12) 0.87313(15) 0.0186(5) Uani 1 1 d . . .
H10B H 0.7033 0.7590 0.8814 0.022 Uiso 1 1 calc R . .
C11 C 0.59642(13) 0.72760(11) 0.79355(14) 0.0145(5) Uani 1 1 d . . .
C12 C 0.58573(13) 0.78536(12) 0.71838(14) 0.0151(5) Uani 1 1 d . . .
H12A H 0.5617 0.8303 0.7329 0.018 Uiso 1 1 calc R . .
H12B H 0.6365 0.7993 0.7153 0.018 Uiso 1 1 calc R . .
C13 C 0.32975(14) 0.80238(13) 0.65479(18) 0.0253(6) Uani 1 1 d . . .
H13A H 0.3080 0.7649 0.6809 0.030 Uiso 1 1 calc R . .
C14 C 0.29653(15) 0.87377(13) 0.64225(18) 0.0277(6) Uani 1 1 d . . .
H14A H 0.2532 0.8841 0.6596 0.033 Uiso 1 1 calc R . .
C15 C 0.32914(14) 0.92939(13) 0.60338(17) 0.0239(5) Uani 1 1 d . . .
H15A H 0.3075 0.9775 0.5937 0.029 Uiso 1 1 calc R . .
C16 C 0.39421(14) 0.91273(12) 0.57909(15) 0.0187(5) Uani 1 1 d . . .
H16A H 0.4175 0.9495 0.5538 0.022 Uiso 1 1 calc R . .
C17 C 0.42387(13) 0.83994(12) 0.59329(15) 0.0140(5) Uani 1 1 d . . .
C18 C 0.49099(12) 0.81529(11) 0.56398(15) 0.0136(4) Uani 1 1 d . . .
H18A H 0.4712 0.7967 0.5004 0.016 Uiso 1 1 calc R . .
H18B H 0.5253 0.8578 0.5664 0.016 Uiso 1 1 calc R . .
C19 C -0.03410(14) 0.60858(12) 0.67700(15) 0.0173(5) Uani 1 1 d . . .
H19A H 0.0065 0.5736 0.6906 0.021 Uiso 1 1 calc R . .
C20 C -0.09224(14) 0.60572(12) 0.59128(16) 0.0205(5) Uani 1 1 d . . .
H20A H -0.0909 0.5699 0.5475 0.025 Uiso 1 1 calc R . .
C21 C -0.15295(14) 0.65732(12) 0.57143(16) 0.0207(5) Uani 1 1 d . . .
H21A H -0.1938 0.6558 0.5145 0.025 Uiso 1 1 calc R . .
C22 C -0.15223(13) 0.71120(12) 0.63708(15) 0.0164(5) Uani 1 1 d . . .
H22A H -0.1921 0.7469 0.6246 0.020 Uiso 1 1 calc R . .
C23 C -0.09107(13) 0.71100(11) 0.72176(15) 0.0134(4) Uani 1 1 d . . .
C24 C -0.08378(13) 0.77022(12) 0.79511(14) 0.0150(5) Uani 1 1 d . . .
H24A H -0.0598 0.8152 0.7806 0.018 Uiso 1 1 calc R . .
H24B H -0.1356 0.7836 0.7953 0.018 Uiso 1 1 calc R . .
C25 C 0.16994(14) 0.78728(13) 0.86154(17) 0.0233(5) Uani 1 1 d . . .
H25A H 0.1924 0.7486 0.8381 0.028 Uiso 1 1 calc R . .
C26 C 0.20199(15) 0.85887(13) 0.86921(18) 0.0271(6) Uani 1 1 d . . .
H26A H 0.2449 0.8682 0.8507 0.033 Uiso 1 1 calc R . .
C27 C 0.16907(15) 0.91620(13) 0.90494(17) 0.0249(6) Uani 1 1 d . . .
H27A H 0.1901 0.9646 0.9118 0.030 Uiso 1 1 calc R . .
C28 C 0.10434(13) 0.90055(12) 0.93032(15) 0.0177(5) Uani 1 1 d . . .
H28A H 0.0807 0.9384 0.9536 0.021 Uiso 1 1 calc R . .
C29 C 0.07542(13) 0.82786(11) 0.92045(14) 0.0133(4) Uani 1 1 d . . .
C30 C 0.00755(12) 0.80485(11) 0.94930(14) 0.0126(4) Uani 1 1 d . . .
H30A H 0.0265 0.7887 1.0138 0.015 Uiso 1 1 calc R . .
H30B H -0.0275 0.8473 0.9436 0.015 Uiso 1 1 calc R . .
C31 C 0.07937(13) 0.57155(12) 1.04900(15) 0.0179(5) Uani 1 1 d . . .
H31A H 0.1241 0.5545 1.0386 0.022 Uiso 1 1 calc R . .
C32 C 0.06366(14) 0.54511(13) 1.12562(16) 0.0227(5) Uani 1 1 d . . .
H32A H 0.0978 0.5116 1.1668 0.027 Uiso 1 1 calc R . .
C33 C -0.00373(15) 0.56926(13) 1.14004(17) 0.0245(6) Uani 1 1 d . . .
H33A H -0.0158 0.5517 1.1909 0.029 Uiso 1 1 calc R . .
C34 C -0.05290(14) 0.61953(12) 1.07851(16) 0.0188(5) Uani 1 1 d . . .
H34A H -0.0987 0.6360 1.0869 0.023 Uiso 1 1 calc R . .
C35 C -0.03283(13) 0.64515(11) 1.00387(15) 0.0133(4) Uani 1 1 d . . .
C36 C -0.08349(12) 0.69849(12) 0.93196(15) 0.0142(5) Uani 1 1 d . . .
H36A H -0.1233 0.6703 0.8844 0.017 Uiso 1 1 calc R . .
H36B H -0.1098 0.7329 0.9610 0.017 Uiso 1 1 calc R . .
C37 C 0.32922(13) 0.59213(11) 0.69033(15) 0.0138(4) Uani 1 1 d . . .
C38 C 0.17144(13) 0.58060(11) 0.82673(14) 0.0125(4) Uani 1 1 d . . .
C39 C 0.18936(12) 0.64254(12) 0.67559(15) 0.0130(4) Uani 1 1 d . . .
C40 C 0.30611(12) 0.64098(12) 0.83808(15) 0.0139(5) Uani 1 1 d . . .
C41 C 0.22877(12) 0.44435(12) 0.82038(15) 0.0141(5) Uani 1 1 d . . .
C42 C 0.13736(13) 0.50434(11) 0.66184(15) 0.0136(4) Uani 1 1 d . . .
C43 C 0.27503(12) 0.45740(12) 0.66983(15) 0.0143(5) Uani 1 1 d . . .
C44 C 0.36230(13) 0.50612(11) 0.84305(15) 0.0132(4) Uani 1 1 d . . .
O1 O 0.23210(11) 0.46477(11) 0.29317(14) 0.0435(5) Uani 1 1 d . . .
O2 O 0.24475(9) 0.33995(10) 0.24830(11) 0.0266(4) Uani 1 1 d . . .
O3 O 0.21324(10) 0.43720(9) 0.13675(11) 0.0277(4) Uani 1 1 d . . .
O4 O 0.34004(9) 0.43033(8) 0.24989(11) 0.0211(4) 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Mo1 C37 76.90(8) . . ?
C44 Mo1 C42 141.39(8) . . ?
C37 Mo1 C42 117.83(8) . . ?
C44 Mo1 C41 73.19(8) . . ?
C37 Mo1 C41 141.49(8) . . ?
C42 Mo1 C41 75.46(8) . . ?
C44 Mo1 C39 142.98(8) . . ?
C37 Mo1 C39 74.82(8) . . ?
C42 Mo1 C39 74.22(8) . . ?
C41 Mo1 C39 141.62(8) . . ?
C44 Mo1 C43 78.09(8) . . ?
C37 Mo1 C43 72.71(8) . . ?
C42 Mo1 C43 73.72(8) . . ?
C41 Mo1 C43 77.81(8) . . ?
C39 Mo1 C43 114.87(8) . . ?
C44 Mo1 C40 73.76(8) . . ?
C37 Mo1 C40 73.39(8) . . ?
C42 Mo1 C40 142.95(8) . . ?
C41 Mo1 C40 119.25(8) . . ?
C39 Mo1 C40 75.60(8) . . ?
C43 Mo1 C40 139.82(8) . . ?
C44 Mo1 C38 114.07(8) . . ?
C37 Mo1 C38 140.62(8) . . ?
C42 Mo1 C38 78.23(8) . . ?
C41 Mo1 C38 75.12(8) . . ?
C39 Mo1 C38 76.12(8) . . ?
C43 Mo1 C38 144.95(8) . . ?
C40 Mo1 C38 74.07(8) . . ?
N5 Cu1 N4 179.34(8) . . ?
N5 Cu1 N1 97.80(8) . . ?
N4 Cu1 N1 81.97(7) . . ?
N5 Cu1 N3 97.56(7) . . ?
N4 Cu1 N3 82.03(7) . . ?
N1 Cu1 N3 120.50(7) . . ?
N5 Cu1 N2 98.49(8) . . ?
N4 Cu1 N2 82.15(7) . . ?
N1 Cu1 N2 123.11(7) . . ?
N3 Cu1 N2 110.71(7) . . ?
N10 Cu2 N9 177.78(7) . . ?
N10 Cu2 N8 99.94(7) . . ?
N9 Cu2 N8 82.26(7) . . ?
N10 Cu2 N7 97.59(7) . . ?
N9 Cu2 N7 81.44(7) . . ?
N8 Cu2 N7 121.92(7) . . ?
N10 Cu2 N6 96.68(7) . . ?
N9 Cu2 N6 81.83(7) . . ?
N8 Cu2 N6 122.05(7) . . ?
N7 Cu2 N6 110.07(7) . . ?
O1 Cl1 O4 110.03(11) . . ?
O1 Cl1 O2 109.92(11) . . ?
O4 Cl1 O2 109.10(9) . . ?
O1 Cl1 O3 109.41(11) . . ?
O4 Cl1 O3 109.41(10) . . ?
O2 Cl1 O3 108.95(10) . . ?
C5 N1 C1 118.9(2) . . ?
C5 N1 Cu1 113.51(14) . . ?
C1 N1 Cu1 127.49(17) . . ?
C11 N2 C7 118.6(2) . . ?
C11 N2 Cu1 112.98(14) . . ?
C7 N2 Cu1 127.96(16) . . ?
C13 N3 C17 119.09(19) . . ?
C13 N3 Cu1 129.35(15) . . ?
C17 N3 Cu1 111.50(15) . . ?
C18 N4 C12 111.78(16) . . ?
C18 N4 C6 112.12(16) . . ?
C12 N4 C6 110.97(17) . . ?
C18 N4 Cu1 105.85(13) . . ?
C12 N4 Cu1 109.03(13) . . ?
C6 N4 Cu1 106.81(12) . . ?
C37 N5 Cu1 165.05(19) . . ?
C23 N6 C19 118.41(19) . . ?
C23 N6 Cu2 113.33(14) . . ?
C19 N6 Cu2 128.26(15) . . ?
C25 N7 C29 118.84(19) . . ?
C25 N7 Cu2 129.10(15) . . ?
C29 N7 Cu2 111.99(14) . . ?
C31 N8 C35 118.62(19) . . ?
C31 N8 Cu2 128.57(15) . . ?
C35 N8 Cu2 112.75(14) . . ?
C36 N9 C24 111.19(16) . . ?
C36 N9 C30 111.87(16) . . ?
C24 N9 C30 111.03(16) . . ?
C36 N9 Cu2 107.12(12) . . ?
C24 N9 Cu2 109.24(13) . . ?
C30 N9 Cu2 106.16(12) . . ?
C38 N10 Cu2 159.43(17) . . ?
N1 C1 C2 122.2(2) . . ?
C1 C2 C3 118.6(2) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 118.5(2) . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 114.97(19) . . ?
C4 C5 C6 123.1(2) . . ?
N4 C6 C5 110.19(17) . . ?
N2 C7 C8 122.4(2) . . ?
C7 C8 C9 119.2(2) . . ?
C8 C9 C10 118.8(2) . . ?
C11 C10 C9 119.2(2) . . ?
N2 C11 C10 121.8(2) . . ?
N2 C11 C12 115.46(19) . . ?
C10 C11 C12 122.7(2) . . ?
N4 C12 C11 110.32(17) . . ?
N3 C13 C14 122.1(2) . . ?
C15 C14 C13 118.7(2) . . ?
C14 C15 C16 119.5(2) . . ?
C15 C16 C17 118.5(2) . . ?
N3 C17 C16 122.1(2) . . ?
N3 C17 C18 115.42(18) . . ?
C16 C17 C18 122.4(2) . . ?
N4 C18 C17 109.36(17) . . ?
N6 C19 C20 122.8(2) . . ?
C19 C20 C21 118.6(2) . . ?
C22 C21 C20 119.3(2) . . ?
C21 C22 C23 118.8(2) . . ?
N6 C23 C22 122.10(19) . . ?
N6 C23 C24 115.83(19) . . ?
C22 C23 C24 122.03(19) . . ?
N9 C24 C23 110.65(17) . . ?
N7 C25 C26 122.4(2) . . ?
C27 C26 C25 118.8(2) . . ?
C26 C27 C28 119.0(2) . . ?
C29 C28 C27 118.9(2) . . ?
N7 C29 C28 122.0(2) . . ?
N7 C29 C30 115.20(18) . . ?
C28 C29 C30 122.79(19) . . ?
N9 C30 C29 109.03(16) . . ?
N8 C31 C32 122.3(2) . . ?
C31 C32 C33 118.8(2) . . ?
C34 C33 C32 119.5(2) . . ?
C33 C34 C35 118.8(2) . . ?
N8 C35 C34 121.9(2) . . ?
N8 C35 C36 115.26(19) . . ?
C34 C35 C36 122.8(2) . . ?
N9 C36 C35 110.48(17) . . ?
N5 C37 Mo1 173.8(2) . . ?
N10 C38 Mo1 172.83(18) . . ?
N11 C39 Mo1 176.11(19) . . ?
N12 C40 Mo1 175.99(19) . . ?
N13 C41 Mo1 178.4(2) . . ?
N14 C42 Mo1 178.33(19) . . ?
N15 C43 Mo1 178.7(2) . . ?
N16 C44 Mo1 178.39(19) . . ?
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
Mo1 C44 2.150(2) . ?
Mo1 C37 2.158(2) . ?
Mo1 C42 2.161(2) . ?
Mo1 C41 2.161(2) . ?
Mo1 C39 2.163(2) . ?
Mo1 C43 2.164(2) . ?
Mo1 C40 2.167(2) . ?
Mo1 C38 2.179(2) . ?
Cu1 N5 1.9478(18) . ?
Cu1 N4 2.0127(17) . ?
Cu1 N1 2.0362(18) . ?
Cu1 N3 2.0634(18) . ?
Cu1 N2 2.068(2) . ?
Cu2 N10 1.9604(18) . ?
Cu2 N9 2.0183(17) . ?
Cu2 N8 2.0515(18) . ?
Cu2 N7 2.0663(18) . ?
Cu2 N6 2.072(2) . ?
Cl1 O1 1.4285(18) . ?
Cl1 O4 1.4416(16) . ?
Cl1 O2 1.4442(18) . ?
Cl1 O3 1.4479(17) . ?
N1 C5 1.340(3) . ?
N1 C1 1.345(3) . ?
N2 C11 1.344(3) . ?
N2 C7 1.347(3) . ?
N3 C13 1.336(3) . ?
N3 C17 1.345(3) . ?
N4 C18 1.482(3) . ?
N4 C12 1.482(3) . ?
N4 C6 1.493(3) . ?
N5 C37 1.141(3) . ?
N6 C23 1.339(3) . ?
N6 C19 1.347(3) . ?
N7 C25 1.331(3) . ?
N7 C29 1.350(3) . ?
N8 C31 1.344(3) . ?
N8 C35 1.347(3) . ?
N9 C36 1.482(3) . ?
N9 C24 1.483(3) . ?
N9 C30 1.487(3) . ?
N10 C38 1.143(3) . ?
N11 C39 1.149(3) . ?
N12 C40 1.149(3) . ?
N13 C41 1.144(3) . ?
N14 C42 1.149(3) . ?
N15 C43 1.144(3) . ?
N16 C44 1.153(3) . ?
C1 C2 1.374(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.387(3) . ?
C5 C6 1.494(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.501(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.499(3) . ?
C19 C20 1.372(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.509(3) . ?
C25 C26 1.384(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.380(3) . ?
C29 C30 1.499(3) . ?
C31 C32 1.379(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.378(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.501(3) . ?
