#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214420
loop_
_publ_author_name
'Wen-Ju Wang'
'Lin Xu'
_publ_section_title
;
 Bis(1,10-phenanthroline-κ²N,N')copper(I)
 chloridobis(1,10-phenanthroline-κ²N,N')copper(II)
 hexacosaoxidooctamolybdate(VI) dihydrate
;
_journal_coeditor_code           WM2120
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1993
_journal_page_last               m1994
_journal_paper_doi               10.1107/S1600536807030450
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu Cl (C12 H8 N2)2]2 [Cu (C12 H8 N2)2]2 [Mo8 O26], 2H2 O'
_chemical_formula_moiety
;
2(C24 H16 Cl1 Cu1 N4 +), 2(C24 H16 Cu1 N4 +), Mo8 O26 4-, 2(H2 O)
;
_chemical_formula_sum            'C96 H68 Cl2 Cu4 Mo8 N16 O28'
_chemical_formula_weight         2986.29
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')copper(I)
chloridobis(1,10-phenanthroline-κ²N,N')copper(II)
hexacosaoxidooctamolybdate(VI) dihydrate
;
_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                101.115(4)
_cell_angle_beta                 91.514(3)
_cell_angle_gamma                95.880(3)
_cell_formula_units_Z            1
_cell_length_a                   12.442(2)
_cell_length_b                   13.604(2)
_cell_length_c                   14.902(3)
_cell_measurement_reflns_used    13762
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.80
_cell_volume                     2459.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII'
_diffrn_measurement_method       'ω and φ'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21242
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                7435
_reflns_number_total             9614
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2120.cif
_cod_data_source_block           I
_cod_database_code               2214420
_cod_database_fobs_code          2214420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mo Mo1 0.55938(2) 0.120262(19) 0.47442(2) 0.02134(8) Uani d . 1
Mo Mo2 0.74571(3) -0.07803(2) 0.51262(2) 0.02540(8) Uani d . 1
Mo Mo3 0.39186(3) 0.11660(2) 0.69193(2) 0.02685(8) Uani d . 1
Mo Mo4 0.64840(3) 0.05475(2) 0.70119(2) 0.02548(8) Uani d . 1
Cu Cu1 0.18668(4) 0.53747(3) 0.73391(3) 0.02875(11) Uani d . 1
Cu Cu2 0.21367(5) 0.27923(4) 0.09753(4) 0.04924(15) Uani d . 1
Cl Cl 0.11512(10) 0.56271(8) 0.87436(8) 0.0495(3) Uani d . 1
O O1 0.6114(2) 0.23538(17) 0.45726(19) 0.0366(7) Uani d . 1
O O2 0.5459(2) 0.14846(16) 0.70242(17) 0.0288(6) Uani d . 1
O O3 0.6537(2) 0.07276(16) 0.54355(16) 0.0275(6) Uani d . 1
O O4 0.6891(2) -0.06733(16) 0.63143(16) 0.0265(5) Uani d . 1
O O5 0.3618(2) 0.07120(18) 0.78738(18) 0.0384(7) Uani d . 1
O O6 0.4365(2) 0.13368(17) 0.53276(17) 0.0302(6) Uani d . 1
O O7 0.8682(2) -0.0108(2) 0.5401(2) 0.0426(7) Uani d . 1
O O8 0.7720(2) -0.19996(18) 0.49288(19) 0.0397(7) Uani d . 1
O O9 0.4689(2) -0.03415(16) 0.63208(17) 0.0288(6) Uani d . 1
O O10 0.2756(2) 0.05199(17) 0.60866(17) 0.0294(6) Uani d . 1
O O11 0.6279(2) 0.01793(19) 0.80289(18) 0.0377(7) Uani d . 1
O O12 0.3585(2) 0.23607(17) 0.7153(2) 0.0402(7) Uani d . 1
O O13 0.7656(2) 0.13251(19) 0.71968(19) 0.0390(7) Uani d . 1
O OW 0.0927(6) 0.8909(4) 0.6132(4) 0.165(3) Uani d . 1
H H1W 0.1292 0.9532 0.6108 0.198 Uiso d R 1
H H2W 0.0289 0.8885 0.5880 0.198 Uiso d R 1
N N1 0.3242(2) 0.49721(19) 0.6666(2) 0.0248(6) Uani d . 1
N N2 0.1075(3) 0.3999(2) 0.6983(2) 0.0336(8) Uani d . 1
N N3 0.0507(3) 0.5696(2) 0.6534(2) 0.0360(8) Uani d . 1
N N4 0.2758(3) 0.4229(2) 0.1511(2) 0.0386(8) Uani d . 1
N N5 0.2740(3) 0.6711(2) 0.7577(2) 0.0322(8) Uani d . 1
N N6 0.3669(3) 0.2700(2) 0.0528(2) 0.0395(8) Uani d . 1
N N7 0.0811(3) 0.2755(2) 0.0120(2) 0.0381(8) Uani d . 1
N N8 0.1195(3) 0.1703(2) 0.1429(2) 0.0363(8) Uani d . 1
C C1 0.5395(3) 0.3730(3) 0.0581(3) 0.0402(10) Uani d . 1
C C2 0.4044(3) 0.5759(2) 0.6806(2) 0.0252(8) Uani d . 1
C C3 -0.0922(4) 0.1766(3) -0.0322(3) 0.0433(10) Uani d . 1
C C4 0.0147(3) 0.3924(3) 0.6471(3) 0.0342(9) Uani d . 1
C C5 0.3761(3) 0.6697(2) 0.7290(2) 0.0268(8) Uani d . 1
C C6 0.4517(3) 0.7547(3) 0.7449(3) 0.0311(9) Uani d . 1
C C7 0.4304(3) 0.3587(3) 0.0796(3) 0.0328(9) Uani d . 1
C C8 -0.1153(4) 0.4805(4) 0.5745(3) 0.0467(11) Uani d . 1
C C9 0.3806(3) 0.4410(3) 0.1307(3) 0.0325(9) Uani d . 1
C C10 0.2811(5) 0.5963(3) 0.2206(3) 0.0585(14) Uani d . 1
H H10 0.2445 0.6482 0.2509 0.070 Uiso calc R 1
C C11 0.3486(3) 0.4095(2) 0.6197(3) 0.0320(9) Uani d . 1
H H11 0.2947 0.3553 0.6077 0.038 Uiso calc R 1
C C12 -0.0767(4) 0.6581(4) 0.5864(3) 0.0593(15) Uani d . 1
H H12 -0.0957 0.7192 0.5755 0.071 Uiso calc R 1
C C13 0.5502(4) 0.5474(3) 0.1329(3) 0.0499(12) Uani d . 1
H H13 0.5898 0.6104 0.1497 0.060 Uiso calc R 1
C C14 0.4405(4) 0.5360(3) 0.1564(3) 0.0408(10) Uani d . 1
C C15 0.3139(4) 0.8467(3) 0.8150(3) 0.0557(14) Uani d . 1
H H15 0.2895 0.9071 0.8428 0.067 Uiso calc R 1
C C16 -0.0132(4) 0.2146(3) 0.6412(4) 0.0569(14) Uani d . 1
H H16 -0.0531 0.1521 0.6219 0.068 Uiso calc R 1
C C17 -0.0180(3) 0.4838(3) 0.6247(3) 0.0355(9) Uani d . 1
C C18 0.0585(4) 0.3337(3) -0.0460(3) 0.0521(12) Uani d . 1
H H18 0.1092 0.3875 -0.0508 0.062 Uiso calc R 1
C C19 0.0269(3) 0.1424(3) 0.0902(3) 0.0326(9) Uani d . 1
C C20 0.1382(4) 0.3162(3) 0.7199(3) 0.0415(11) Uani d . 1
H H20 0.2014 0.3209 0.7559 0.050 Uiso calc R 1
C C21 -0.0245(4) 0.0114(3) 0.1713(4) 0.0543(13) Uani d . 1
H H21 -0.0721 -0.0423 0.1814 0.065 Uiso calc R 1
C C22 -0.1800(4) 0.3849(4) 0.5459(3) 0.0597(14) Uani d . 1
H H22 -0.2453 0.3819 0.5131 0.072 Uiso calc R 1
C C23 0.0041(3) 0.1999(3) 0.0214(3) 0.0329(9) Uani d . 1
C C24 -0.1094(4) 0.2405(4) -0.0941(3) 0.0562(13) Uani d . 1
H H24 -0.1722 0.2285 -0.1316 0.067 Uiso calc R 1
C C25 0.4181(4) 0.8454(3) 0.7888(3) 0.0454(12) Uani d . 1
H H25 0.4657 0.9041 0.8000 0.054 Uiso calc R 1
C C26 0.5586(3) 0.7450(3) 0.7127(3) 0.0417(10) Uani d . 1
H H26 0.6097 0.8013 0.7230 0.050 Uiso calc R 1
C C27 -0.1482(4) 0.3006(4) 0.5655(3) 0.0621(15) Uani d . 1
H H27 -0.1907 0.2397 0.5444 0.075 Uiso calc R 1
C C28 0.0799(4) 0.2219(3) 0.6910(4) 0.0522(13) Uani d . 1
H H28 0.1051 0.1648 0.7059 0.063 Uiso calc R 1
C C29 0.5081(3) 0.5680(3) 0.6501(3) 0.0343(9) Uani d . 1
C C30 -0.0352(5) 0.3193(4) -0.0994(3) 0.0611(14) Uani d . 1
H H30 -0.0478 0.3628 -0.1386 0.073 Uiso calc R 1
C C31 0.4503(4) 0.3952(3) 0.5881(3) 0.0459(12) Uani d . 1
H H31 0.4644 0.3320 0.5571 0.055 Uiso calc R 1
C C32 0.0673(4) 0.0393(3) 0.2246(4) 0.0558(13) Uani d . 1
H H32 0.0830 0.0055 0.2712 0.067 Uiso calc R 1
C C33 -0.1430(4) 0.5724(5) 0.5569(3) 0.0626(15) Uani d . 1
H H33 -0.2074 0.5743 0.5245 0.075 Uiso calc R 1
C C34 -0.0503(4) 0.3012(3) 0.6183(3) 0.0454(11) Uani d . 1
C C35 0.5864(3) 0.6571(3) 0.6685(3) 0.0445(11) Uani d . 1
H H35 0.6565 0.6527 0.6492 0.053 Uiso calc R 1
C C36 0.5200(5) 0.2028(4) -0.0215(4) 0.0658(15) Uani d . 1
H H36 0.5478 0.1482 -0.0571 0.079 Uiso calc R 1
C C37 0.5992(4) 0.4702(4) 0.0870(3) 0.0522(13) Uani d . 1
H H37 0.6717 0.4802 0.0741 0.063 Uiso calc R 1
C C38 0.0218(4) 0.6541(3) 0.6342(3) 0.0484(12) Uani d . 1
H H38 0.0680 0.7132 0.6527 0.058 Uiso calc R 1
C C39 0.1380(4) 0.1196(3) 0.2086(3) 0.0460(11) Uani d . 1
H H39 0.2010 0.1386 0.2456 0.055 Uiso calc R 1
C C40 0.3853(5) 0.6149(3) 0.2028(3) 0.0539(13) Uani d . 1
H H40 0.4211 0.6795 0.2209 0.065 Uiso calc R 1
C C41 0.5838(4) 0.2910(4) 0.0069(3) 0.0550(13) Uani d . 1
H H41 0.6561 0.2968 -0.0076 0.066 Uiso calc R 1
C C42 -0.0492(3) 0.0616(3) 0.1013(3) 0.0407(10) Uani d . 1
C C43 0.2444(4) 0.7583(3) 0.8004(3) 0.0494(12) Uani d . 1
H H43 0.1747 0.7601 0.8212 0.059 Uiso calc R 1
C C44 0.5293(4) 0.4732(3) 0.6022(3) 0.0478(12) Uani d . 1
H H44 0.5975 0.4641 0.5802 0.057 Uiso calc R 1
C C45 -0.1650(4) 0.0919(4) -0.0218(3) 0.0529(12) Uani d . 1
H H45 -0.2280 0.0746 -0.0588 0.063 Uiso calc R 1
C C46 0.2274(4) 0.5000(3) 0.1941(3) 0.0542(13) Uani d . 1
H H46 0.1549 0.4890 0.2068 0.065 Uiso calc R 1
C C47 -0.1435(4) 0.0372(3) 0.0408(4) 0.0525(13) Uani d . 1
H H47 -0.1915 -0.0186 0.0452 0.063 Uiso calc R 1
C C48 0.4124(4) 0.1944(3) 0.0030(3) 0.0561(13) Uani d . 1
H H48 0.3704 0.1330 -0.0165 0.067 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 O9 . 2_656 110.77(12) n
O1 Mo1 O6 . . 108.63(12) n
O9 Mo1 O6 2_656 . 108.98(12) n
O1 Mo1 O3 . . 109.46(12) n
O9 Mo1 O3 2_656 . 109.75(11) n
O6 Mo1 O3 . . 109.22(11) n
O7 Mo2 O8 . . 104.51(14) n
O7 Mo2 O4 . . 99.96(13) n
O8 Mo2 O4 . . 100.05(12) n
O7 Mo2 O10 . 2_656 98.57(12) n
O8 Mo2 O10 . 2_656 103.19(12) n
O4 Mo2 O10 . 2_656 145.44(10) n
O7 Mo2 O6 . 2_656 165.89(11) n
O8 Mo2 O6 . 2_656 88.84(11) n
O4 Mo2 O6 . 2_656 81.81(10) n
O10 Mo2 O6 2_656 2_656 73.50(10) n
O7 Mo2 O3 . . 91.97(11) n
O8 Mo2 O3 . . 162.84(11) n
O4 Mo2 O3 . . 71.92(8) n
O10 Mo2 O3 2_656 . 78.54(9) n
O6 Mo2 O3 2_656 . 75.18(8) n
O12 Mo3 O5 . . 104.20(13) n
O12 Mo3 O10 . . 100.90(12) n
O5 Mo3 O10 . . 102.03(12) n
O12 Mo3 O2 . . 97.65(12) n
O5 Mo3 O2 . . 104.17(13) n
O10 Mo3 O2 . . 142.88(11) n
O12 Mo3 O9 . . 165.05(11) n
O5 Mo3 O9 . . 89.52(10) n
O10 Mo3 O9 . . 81.60(9) n
O2 Mo3 O9 . . 72.83(9) n
O12 Mo3 O6 . . 90.89(11) n
O5 Mo3 O6 . . 164.31(10) n
O10 Mo3 O6 . . 70.35(9) n
O2 Mo3 O6 . . 77.53(10) n
O9 Mo3 O6 . . 75.97(8) n
O13 Mo4 O11 . . 104.46(13) n
O13 Mo4 O2 . . 101.17(12) n
O11 Mo4 O2 . . 101.42(12) n
O13 Mo4 O4 . . 103.89(12) n
O11 Mo4 O4 . . 99.44(11) n
O2 Mo4 O4 . . 142.00(10) n
O13 Mo4 O3 . . 86.90(11) n
O11 Mo4 O3 . . 167.48(11) n
O2 Mo4 O3 . . 81.10(9) n
O4 Mo4 O3 . . 72.28(8) n
N5 Cu1 N2 . . 174.07(13) n
N5 Cu1 N1 . . 80.90(12) n
N2 Cu1 N1 . . 93.84(12) n
N5 Cu1 N3 . . 100.17(13) n
N2 Cu1 N3 . . 79.86(13) n
N1 Cu1 N3 . . 118.23(12) n
N5 Cu1 Cl . . 93.57(10) n
N2 Cu1 Cl . . 92.28(10) n
N1 Cu1 Cl . . 142.65(9) n
N3 Cu1 Cl . . 99.12(10) n
N8 Cu2 N4 . . 135.47(14) n
N8 Cu2 N6 . . 126.33(13) n
N4 Cu2 N6 . . 82.10(13) n
N8 Cu2 N7 . . 82.78(13) n
N4 Cu2 N7 . . 111.32(13) n
N6 Cu2 N7 . . 123.38(14) n
Mo4 O2 Mo3 . . 125.75(12) n
Mo1 O3 Mo4 . . 130.38(12) n
Mo1 O3 Mo2 . . 131.05(12) n
Mo4 O3 Mo2 . . 88.10(7) n
Mo4 O4 Mo2 . . 123.63(11) n
Mo1 O6 Mo2 . 2_656 132.46(13) n
Mo1 O6 Mo3 . . 130.64(12) n
Mo2 O6 Mo3 2_656 . 88.22(8) n
Mo1 O9 Mo3 2_656 . 129.93(12) n
Mo3 O10 Mo2 . 2_656 123.90(12) n
H1W OW H2W . . 107.4 n
C11 N1 C2 . . 117.0(3) n
C11 N1 Cu1 . . 131.6(3) n
C2 N1 Cu1 . . 111.2(2) n
C20 N2 C4 . . 118.0(3) n
C20 N2 Cu1 . . 125.9(3) n
C4 N2 Cu1 . . 116.1(2) n
C38 N3 C17 . . 117.6(4) n
C38 N3 Cu1 . . 132.4(3) n
C17 N3 Cu1 . . 109.8(2) n
C46 N4 C9 . . 118.0(4) n
C46 N4 Cu2 . . 129.9(3) n
C9 N4 Cu2 . . 111.8(2) n
C43 N5 C5 . . 118.0(3) n
C43 N5 Cu1 . . 127.5(3) n
C5 N5 Cu1 . . 114.5(2) n
C48 N6 C7 . . 116.8(4) n
C48 N6 Cu2 . . 131.6(3) n
C7 N6 Cu2 . . 111.6(3) n
C18 N7 C23 . . 117.4(4) n
C18 N7 Cu2 . . 131.5(3) n
C23 N7 Cu2 . . 111.0(3) n
C39 N8 C19 . . 117.9(3) n
C39 N8 Cu2 . . 130.9(3) n
C19 N8 Cu2 . . 110.9(2) n
C41 C1 C7 . . 117.6(4) n
C41 C1 C37 . . 123.0(4) n
C7 C1 C37 . . 119.3(4) n
N1 C2 C29 . . 123.6(3) n
N1 C2 C5 . . 116.1(3) n
C29 C2 C5 . . 120.2(3) n
C23 C3 C24 . . 115.9(4) n
C23 C3 C45 . . 119.2(4) n
C24 C3 C45 . . 124.8(4) n
N2 C4 C34 . . 122.5(4) n
N2 C4 C17 . . 117.4(3) n
C34 C4 C17 . . 120.0(4) n
N5 C5 C6 . . 122.9(3) n
N5 C5 C2 . . 116.8(3) n
C6 C5 C2 . . 120.3(3) n
C25 C6 C5 . . 117.8(4) n
C25 C6 C26 . . 123.6(4) n
C5 C6 C26 . . 118.6(3) n
N6 C7 C1 . . 123.3(4) n
N6 C7 C9 . . 116.8(4) n
C1 C7 C9 . . 119.8(4) n
C17 C8 C33 . . 116.5(5) n
C17 C8 C22 . . 118.6(4) n
C33 C8 C22 . . 124.9(5) n
N4 C9 C14 . . 122.9(4) n
N4 C9 C7 . . 117.6(3) n
C14 C9 C7 . . 119.6(4) n
C40 C10 C46 . . 120.4(4) n
C40 C10 H10 . . 119.8 n
C46 C10 H10 . . 119.8 n
N1 C11 C31 . . 122.9(4) n
N1 C11 H11 . . 118.6 n
C31 C11 H11 . . 118.6 n
C33 C12 C38 . . 119.3(4) n
C33 C12 H12 . . 120.3 n
C38 C12 H12 . . 120.3 n
C37 C13 C14 . . 122.5(4) n
C37 C13 H13 . . 118.8 n
C14 C13 H13 . . 118.8 n
C9 C14 C40 . . 116.7(4) n
C9 C14 C13 . . 118.8(4) n
C40 C14 C13 . . 124.5(4) n
C25 C15 C43 . . 120.1(4) n
C25 C15 H15 . . 119.9 n
C43 C15 H15 . . 119.9 n
C28 C16 C34 . . 120.1(4) n
C28 C16 H16 . . 119.9 n
C34 C16 H16 . . 119.9 n
N3 C17 C8 . . 123.7(4) n
N3 C17 C4 . . 116.7(4) n
C8 C17 C4 . . 119.6(4) n
N7 C18 C30 . . 123.7(5) n
N7 C18 H18 . . 118.1 n
C30 C18 H18 . . 118.1 n
N8 C19 C42 . . 123.0(4) n
N8 C19 C23 . . 118.2(3) n
C42 C19 C23 . . 118.8(4) n
N2 C20 C28 . . 122.9(5) n
N2 C20 H20 . . 118.6 n
C28 C20 H20 . . 118.6 n
C32 C21 C42 . . 121.2(4) n
C32 C21 H21 . . 119.4 n
C42 C21 H21 . . 119.4 n
C27 C22 C8 . . 121.3(5) n
C27 C22 H22 . . 119.3 n
C8 C22 H22 . . 119.3 n
N7 C23 C3 . . 123.2(4) n
N7 C23 C19 . . 116.5(4) n
C3 C23 C19 . . 120.3(4) n
C30 C24 C3 . . 120.6(5) n
C30 C24 H24 . . 119.7 n
C3 C24 H24 . . 119.7 n
C15 C25 C6 . . 118.9(4) n
C15 C25 H25 . . 120.6 n
C6 C25 H25 . . 120.6 n
C35 C26 C6 . . 121.6(4) n
C35 C26 H26 . . 119.2 n
C6 C26 H26 . . 119.2 n
C22 C27 C34 . . 121.7(5) n
C22 C27 H27 . . 119.2 n
C34 C27 H27 . . 119.2 n
C16 C28 C20 . . 119.1(4) n
C16 C28 H28 . . 120.4 n
C20 C28 H28 . . 120.4 n
C2 C29 C44 . . 116.8(4) n
C2 C29 C35 . . 118.7(4) n
C44 C29 C35 . . 124.5(4) n
C24 C30 C18 . . 118.9(5) n
C24 C30 H30 . . 120.5 n
C18 C30 H30 . . 120.5 n
C44 C31 C11 . . 119.9(4) n
C44 C31 H31 . . 120.1 n
C11 C31 H31 . . 120.1 n
C21 C32 C39 . . 118.9(4) n
C21 C32 H32 . . 120.6 n
C39 C32 H32 . . 120.6 n
C12 C33 C8 . . 120.4(5) n
C12 C33 H33 . . 119.8 n
C8 C33 H33 . . 119.8 n
C4 C34 C16 . . 117.2(4) n
C4 C34 C27 . . 118.7(4) n
C16 C34 C27 . . 124.0(4) n
C26 C35 C29 . . 120.6(4) n
C26 C35 H35 . . 119.7 n
C29 C35 H35 . . 119.7 n
C41 C36 C48 . . 119.8(5) n
C41 C36 H36 . . 120.1 n
C48 C36 H36 . . 120.1 n
C13 C37 C1 . . 120.0(4) n
C13 C37 H37 . . 120.0 n
C1 C37 H37 . . 120.0 n
N3 C38 C12 . . 122.4(5) n
N3 C38 H38 . . 118.8 n
C12 C38 H38 . . 118.8 n
N8 C39 C32 . . 122.9(4) n
N8 C39 H39 . . 118.5 n
C32 C39 H39 . . 118.5 n
C10 C40 C14 . . 119.7(4) n
C10 C40 H40 . . 120.2 n
C14 C40 H40 . . 120.2 n
C36 C41 C1 . . 119.2(5) n
C36 C41 H41 . . 120.4 n
C1 C41 H41 . . 120.4 n
C21 C42 C19 . . 116.1(4) n
C21 C42 C47 . . 125.4(4) n
C19 C42 C47 . . 118.5(4) n
N5 C43 C15 . . 122.2(4) n
N5 C43 H43 . . 118.9 n
C15 C43 H43 . . 118.9 n
C31 C44 C29 . . 119.8(4) n
C31 C44 H44 . . 120.1 n
C29 C44 H44 . . 120.1 n
C47 C45 C3 . . 120.7(4) n
C47 C45 H45 . . 119.7 n
C3 C45 H45 . . 119.7 n
N4 C46 C10 . . 122.3(5) n
N4 C46 H46 . . 118.8 n
C10 C46 H46 . . 118.8 n
C45 C47 C42 . . 122.2(4) n
C45 C47 H47 . . 118.9 n
C42 C47 H47 . . 118.9 n
N6 C48 C36 . . 123.3(5) n
N6 C48 H48 . . 118.4 n
C36 C48 H48 . . 118.4 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.701(2) y
Mo1 O9 2_656 1.784(2) y
Mo1 O6 . 1.786(3) y
Mo1 O3 . 1.790(2) y
Mo2 O7 . 1.693(3) y
Mo2 O8 . 1.695(2) y
Mo2 O4 . 1.908(2) y
Mo2 O10 2_656 1.924(2) y
Mo2 O6 2_656 2.354(3) y
Mo2 O3 . 2.424(2) y
Mo3 O12 . 1.692(2) y
Mo3 O5 . 1.692(3) y
Mo3 O10 . 1.905(3) y
Mo3 O2 . 1.917(3) y
Mo3 O9 . 2.380(2) y
Mo3 O6 . 2.499(3) y
Mo4 O13 . 1.694(3) y
Mo4 O11 . 1.703(3) y
Mo4 O2 . 1.891(2) y
Mo4 O4 . 1.905(2) y
Mo4 O3 . 2.410(2) y
Cu1 N5 . 1.984(3) y
Cu1 N2 . 1.992(3) y
Cu1 N1 . 2.075(3) y
Cu1 N3 . 2.177(3) y
Cu1 Cl . 2.2750(12) y
Cu2 N8 . 2.025(3) y
Cu2 N4 . 2.028(3) y
Cu2 N6 . 2.044(4) y
Cu2 N7 . 2.047(4) y
O6 Mo2 2_656 2.354(3) n
O9 Mo1 2_656 1.784(2) n
O10 Mo2 2_656 1.924(2) n
OW H1W . 0.9273 n
OW H2W . 0.8637 n
N1 C11 . 1.329(4) n
N1 C2 . 1.367(4) n
N2 C20 . 1.331(5) n
N2 C4 . 1.351(5) n
N3 C38 . 1.318(5) n
N3 C17 . 1.364(5) n
N4 C46 . 1.328(5) n
N4 C9 . 1.355(5) n
N5 C43 . 1.326(5) n
N5 C5 . 1.352(5) n
N6 C48 . 1.333(5) n
N6 C7 . 1.357(5) n
N7 C18 . 1.323(5) n
N7 C23 . 1.362(5) n
N8 C39 . 1.330(5) n
N8 C19 . 1.356(5) n
C1 C41 . 1.397(6) n
C1 C7 . 1.405(6) n
C1 C37 . 1.431(6) n
C2 C29 . 1.387(5) n
C2 C5 . 1.422(5) n
C3 C23 . 1.396(6) n
C3 C24 . 1.409(6) n
C3 C45 . 1.426(6) n
C4 C34 . 1.396(5) n
C4 C17 . 1.443(5) n
C5 C6 . 1.392(5) n
C6 C25 . 1.391(5) n
C6 C26 . 1.435(6) n
C7 C9 . 1.434(5) n
C8 C17 . 1.398(6) n
C8 C33 . 1.399(7) n
C8 C22 . 1.441(7) n
C9 C14 . 1.403(5) n
C10 C40 . 1.338(7) n
C10 C46 . 1.388(6) n
C10 H10 . 0.9300 n
C11 C31 . 1.382(6) n
C11 H11 . 0.9300 n
C12 C33 . 1.349(7) n
C12 C38 . 1.411(7) n
C12 H12 . 0.9300 n
C13 C37 . 1.348(7) n
C13 C14 . 1.418(6) n
C13 H13 . 0.9300 n
C14 C40 . 1.411(6) n
C15 C25 . 1.364(6) n
C15 C43 . 1.385(6) n
C15 H15 . 0.9300 n
C16 C28 . 1.343(7) n
C16 C34 . 1.407(7) n
C16 H16 . 0.9300 n
C18 C30 . 1.369(7) n
C18 H18 . 0.9300 n
C19 C42 . 1.413(5) n
C19 C23 . 1.443(5) n
C20 C28 . 1.391(6) n
C20 H20 . 0.9300 n
C21 C32 . 1.352(7) n
C21 C42 . 1.397(6) n
C21 H21 . 0.9300 n
C22 C27 . 1.332(7) n
C22 H22 . 0.9300 n
C24 C30 . 1.358(7) n
C24 H24 . 0.9300 n
C25 H25 . 0.9300 n
C26 C35 . 1.333(6) n
C26 H26 . 0.9300 n
C27 C34 . 1.430(7) n
C27 H27 . 0.9300 n
C28 H28 . 0.9300 n
C29 C44 . 1.403(6) n
C29 C35 . 1.451(5) n
C30 H30 . 0.9300 n
C31 C44 . 1.351(6) n
C31 H31 . 0.9300 n
C32 C39 . 1.392(6) n
C32 H32 . 0.9300 n
C33 H33 . 0.9300 n
C35 H35 . 0.9300 n
C36 C41 . 1.356(7) n
C36 C48 . 1.396(7) n
C36 H36 . 0.9300 n
C37 H37 . 0.9300 n
C38 H38 . 0.9300 n
C39 H39 . 0.9300 n
C40 H40 . 0.9300 n
C41 H41 . 0.9300 n
C42 C47 . 1.430(6) n
C43 H43 . 0.9300 n
C44 H44 . 0.9300 n
C45 C47 . 1.339(7) n
C45 H45 . 0.9300 n
C46 H46 . 0.9300 n
C47 H47 . 0.9300 n
C48 H48 . 0.9300 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
OW H1W O7 2_666 0.93 2.52 3.074(6) 118.6
OW H1W O10 1_565 0.93 2.15 3.005(6) 152.0
C11 H11 O8 2_656 0.93 2.40 3.215(5) 146.3
C12 H12 O8 1_465 0.93 2.49 3.295(5) 144.5
C16 H16 O7 1_455 0.93 2.41 3.320(5) 166.4
C20 H20 O12 . 0.93 2.40 3.049(5) 126.5
C22 H22 O1 1_455 0.93 2.53 3.213(5) 130.5
C24 H24 O13 1_454 0.93 2.41 3.164(6) 138.2
C25 H25 O11 1_565 0.93 2.41 3.301(5) 160.9
C26 H26 O4 1_565 0.93 2.58 3.327(4) 137.2
C38 H38 OW . 0.93 2.59 3.328(6) 137.0
C40 H40 O2 2_666 0.93 2.39 3.273(5) 158.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O13 Mo4 O2 Mo3 . . -176.59(16) n
O11 Mo4 O2 Mo3 . . -69.16(18) n
O4 Mo4 O2 Mo3 . . 52.9(3) n
O3 Mo4 O2 Mo3 . . 98.39(16) n
O12 Mo3 O2 Mo4 . . 171.57(17) n
O5 Mo3 O2 Mo4 . . 64.75(18) n
O10 Mo3 O2 Mo4 . . -68.9(2) n
O9 Mo3 O2 Mo4 . . -20.25(14) n
O6 Mo3 O2 Mo4 . . -99.21(16) n
O1 Mo1 O3 Mo4 . . 107.35(17) n
O9 Mo1 O3 Mo4 2_656 . -130.89(15) n
O6 Mo1 O3 Mo4 . . -11.47(18) n
O1 Mo1 O3 Mo2 . . -119.58(16) n
O9 Mo1 O3 Mo2 2_656 . 2.18(19) n
O6 Mo1 O3 Mo2 . . 121.60(15) n
O13 Mo4 O3 Mo1 . . -120.29(17) n
O11 Mo4 O3 Mo1 . . 84.2(5) n
O2 Mo4 O3 Mo1 . . -18.47(16) n
O4 Mo4 O3 Mo1 . . 134.07(18) n
O13 Mo4 O3 Mo2 . . 93.16(11) n
O11 Mo4 O3 Mo2 . . -62.3(5) n
O2 Mo4 O3 Mo2 . . -165.02(10) n
O4 Mo4 O3 Mo2 . . -12.48(9) n
O7 Mo2 O3 Mo1 . . 126.49(18) n
O8 Mo2 O3 Mo1 . . -69.5(4) n
O4 Mo2 O3 Mo1 . . -133.67(18) n
O10 Mo2 O3 Mo1 2_656 . 28.14(16) n
O6 Mo2 O3 Mo1 2_656 . -47.60(16) n
O7 Mo2 O3 Mo4 . . -87.34(12) n
O8 Mo2 O3 Mo4 . . 76.7(4) n
O4 Mo2 O3 Mo4 . . 12.49(9) n
O10 Mo2 O3 Mo4 2_656 . 174.31(10) n
O6 Mo2 O3 Mo4 2_656 . 98.56(9) n
O13 Mo4 O4 Mo2 . . -62.85(17) n
O11 Mo4 O4 Mo2 . . -170.42(16) n
O2 Mo4 O4 Mo2 . . 67.0(2) n
O3 Mo4 O4 Mo2 . . 19.25(13) n
O7 Mo2 O4 Mo4 . . 69.65(17) n
O8 Mo2 O4 Mo4 . . 176.47(16) n
O10 Mo2 O4 Mo4 2_656 . -51.8(3) n
O6 Mo2 O4 Mo4 2_656 . -96.18(15) n
O3 Mo2 O4 Mo4 . . -19.18(13) n
O1 Mo1 O6 Mo2 . 2_656 111.78(16) n
O9 Mo1 O6 Mo2 2_656 2_656 -8.99(18) n
O3 Mo1 O6 Mo2 . 2_656 -128.88(15) n
O1 Mo1 O6 Mo3 . . -111.36(16) n
O9 Mo1 O6 Mo3 2_656 . 127.87(14) n
O3 Mo1 O6 Mo3 . . 7.98(18) n
O12 Mo3 O6 Mo1 . . 121.68(17) n
O5 Mo3 O6 Mo1 . . -74.0(5) n
O10 Mo3 O6 Mo1 . . -137.05(17) n
O2 Mo3 O6 Mo1 . . 24.05(15) n
O9 Mo3 O6 Mo1 . . -51.10(15) n
O12 Mo3 O6 Mo2 . 2_656 -88.63(11) n
O5 Mo3 O6 Mo2 . 2_656 75.7(4) n
O10 Mo3 O6 Mo2 . 2_656 12.63(8) n
O2 Mo3 O6 Mo2 . 2_656 173.73(9) n
O9 Mo3 O6 Mo2 . 2_656 98.59(9) n
O12 Mo3 O9 Mo1 . 2_656 -77.2(5) n
O5 Mo3 O9 Mo1 . 2_656 125.84(18) n
O10 Mo3 O9 Mo1 . 2_656 23.61(16) n
O2 Mo3 O9 Mo1 . 2_656 -129.16(18) n
O6 Mo3 O9 Mo1 . 2_656 -48.12(15) n
O12 Mo3 O10 Mo2 . 2_656 68.23(17) n
O5 Mo3 O10 Mo2 . 2_656 175.48(15) n
O2 Mo3 O10 Mo2 . 2_656 -50.4(2) n
O9 Mo3 O10 Mo2 . 2_656 -96.82(15) n
O6 Mo3 O10 Mo2 . 2_656 -18.79(12) n
N5 Cu1 N1 C11 . . -179.1(3) n
N2 Cu1 N1 C11 . . -1.8(3) n
N3 Cu1 N1 C11 . . -82.4(3) n
Cl Cu1 N1 C11 . . 97.0(3) n
N5 Cu1 N1 C2 . . 6.3(2) n
N2 Cu1 N1 C2 . . -176.5(2) n
N3 Cu1 N1 C2 . . 103.0(2) n
Cl Cu1 N1 C2 . . -77.6(2) n
N1 Cu1 N2 C20 . . 60.7(3) n
N3 Cu1 N2 C20 . . 178.7(3) n
Cl Cu1 N2 C20 . . -82.5(3) n
N1 Cu1 N2 C4 . . -118.9(3) n
N3 Cu1 N2 C4 . . -0.9(3) n
Cl Cu1 N2 C4 . . 97.9(3) n
N5 Cu1 N3 C38 . . -8.5(4) n
N2 Cu1 N3 C38 . . 177.5(4) n
N1 Cu1 N3 C38 . . -93.5(4) n
Cl Cu1 N3 C38 . . 86.8(4) n
N5 Cu1 N3 C17 . . 176.5(3) n
N2 Cu1 N3 C17 . . 2.5(3) n
N1 Cu1 N3 C17 . . 91.4(3) n
Cl Cu1 N3 C17 . . -88.2(3) n
N8 Cu2 N4 C46 . . -50.1(5) n
N6 Cu2 N4 C46 . . 174.5(4) n
N7 Cu2 N4 C46 . . 51.6(4) n
N8 Cu2 N4 C9 . . 136.4(3) n
N6 Cu2 N4 C9 . . 1.0(3) n
N7 Cu2 N4 C9 . . -121.8(3) n
N1 Cu1 N5 C43 . . 176.6(4) n
N3 Cu1 N5 C43 . . 59.4(4) n
Cl Cu1 N5 C43 . . -40.5(4) n
N1 Cu1 N5 C5 . . -5.8(3) n
N3 Cu1 N5 C5 . . -123.0(3) n
Cl Cu1 N5 C5 . . 137.0(3) n
N8 Cu2 N6 C48 . . 38.6(5) n
N4 Cu2 N6 C48 . . -179.1(4) n
N7 Cu2 N6 C48 . . -68.8(5) n
N8 Cu2 N6 C7 . . -142.1(3) n
N4 Cu2 N6 C7 . . 0.2(3) n
N7 Cu2 N6 C7 . . 110.6(3) n
N8 Cu2 N7 C18 . . 172.5(4) n
N4 Cu2 N7 C18 . . 36.3(4) n
N6 Cu2 N7 C18 . . -58.3(4) n
N8 Cu2 N7 C23 . . -5.4(3) n
N4 Cu2 N7 C23 . . -141.7(3) n
N6 Cu2 N7 C23 . . 123.7(3) n
N4 Cu2 N8 C39 . . -65.5(4) n
N6 Cu2 N8 C39 . . 54.8(4) n
N7 Cu2 N8 C39 . . -178.7(4) n
N4 Cu2 N8 C19 . . 120.1(3) n
N6 Cu2 N8 C19 . . -119.6(3) n
N7 Cu2 N8 C19 . . 6.9(3) n
C11 N1 C2 C29 . . -1.1(5) n
Cu1 N1 C2 C29 . . 174.4(3) n
C11 N1 C2 C5 . . 178.6(3) n
Cu1 N1 C2 C5 . . -5.9(4) n
C20 N2 C4 C34 . . 1.4(6) n
Cu1 N2 C4 C34 . . -178.9(3) n
C20 N2 C4 C17 . . 179.6(3) n
Cu1 N2 C4 C17 . . -0.8(5) n
C43 N5 C5 C6 . . 2.1(6) n
Cu1 N5 C5 C6 . . -175.7(3) n
C43 N5 C5 C2 . . -177.8(4) n
Cu1 N5 C5 C2 . . 4.4(4) n
N1 C2 C5 N5 . . 1.3(5) n
C29 C2 C5 N5 . . -179.0(3) n
N1 C2 C5 C6 . . -178.6(3) n
C29 C2 C5 C6 . . 1.1(5) n
N5 C5 C6 C25 . . -2.9(6) n
C2 C5 C6 C25 . . 177.0(3) n
N5 C5 C6 C26 . . 179.1(3) n
C2 C5 C6 C26 . . -1.0(5) n
C48 N6 C7 C1 . . -0.6(6) n
Cu2 N6 C7 C1 . . 179.9(3) n
C48 N6 C7 C9 . . 178.0(4) n
Cu2 N6 C7 C9 . . -1.4(4) n
C41 C1 C7 N6 . . -0.3(6) n
C37 C1 C7 N6 . . 178.0(4) n
C41 C1 C7 C9 . . -178.9(4) n
C37 C1 C7 C9 . . -0.6(6) n
C46 N4 C9 C14 . . 2.8(6) n
Cu2 N4 C9 C14 . . 177.1(3) n
C46 N4 C9 C7 . . -176.4(4) n
Cu2 N4 C9 C7 . . -2.2(4) n
N6 C7 C9 N4 . . 2.5(5) n
C1 C7 C9 N4 . . -178.8(3) n
N6 C7 C9 C14 . . -176.8(3) n
C1 C7 C9 C14 . . 1.9(5) n
C2 N1 C11 C31 . . 1.9(5) n
Cu1 N1 C11 C31 . . -172.5(3) n
N4 C9 C14 C40 . . -2.1(6) n
C7 C9 C14 C40 . . 177.1(4) n
N4 C9 C14 C13 . . 179.3(4) n
C7 C9 C14 C13 . . -1.5(6) n
C37 C13 C14 C9 . . -0.2(6) n
C37 C13 C14 C40 . . -178.8(4) n
C38 N3 C17 C8 . . 1.5(6) n
Cu1 N3 C17 C8 . . 177.4(3) n
C38 N3 C17 C4 . . -179.5(3) n
Cu1 N3 C17 C4 . . -3.6(4) n
C33 C8 C17 N3 . . -2.3(6) n
C22 C8 C17 N3 . . 178.5(4) n
C33 C8 C17 C4 . . 178.7(4) n
C22 C8 C17 C4 . . -0.5(6) n
N2 C4 C17 N3 . . 3.1(5) n
C34 C4 C17 N3 . . -178.6(4) n
N2 C4 C17 C8 . . -177.8(4) n
C34 C4 C17 C8 . . 0.4(6) n
C23 N7 C18 C30 . . -2.9(7) n
Cu2 N7 C18 C30 . . 179.2(4) n
C39 N8 C19 C42 . . -0.9(6) n
Cu2 N8 C19 C42 . . 174.2(3) n
C39 N8 C19 C23 . . 177.4(4) n
Cu2 N8 C19 C23 . . -7.5(4) n
C4 N2 C20 C28 . . 1.0(6) n
Cu1 N2 C20 C28 . . -178.6(3) n
C17 C8 C22 C27 . . -0.7(7) n
C33 C8 C22 C27 . . -179.8(5) n
C18 N7 C23 C3 . . 5.3(6) n
Cu2 N7 C23 C3 . . -176.4(3) n
C18 N7 C23 C19 . . -175.2(4) n
Cu2 N7 C23 C19 . . 3.0(4) n
C24 C3 C23 N7 . . -3.9(6) n
C45 C3 C23 N7 . . 175.9(4) n
C24 C3 C23 C19 . . 176.7(4) n
C45 C3 C23 C19 . . -3.5(6) n
N8 C19 C23 N7 . . 3.0(5) n
C42 C19 C23 N7 . . -178.6(3) n
N8 C19 C23 C3 . . -177.5(4) n
C42 C19 C23 C3 . . 0.8(6) n
C23 C3 C24 C30 . . -0.1(7) n
C45 C3 C24 C30 . . -179.8(5) n
C43 C15 C25 C6 . . 1.9(7) n
C5 C6 C25 C15 . . 0.8(6) n
C26 C6 C25 C15 . . 178.7(4) n
C25 C6 C26 C35 . . -177.9(4) n
C5 C6 C26 C35 . . 0.0(6) n
C8 C22 C27 C34 . . 2.0(7) n
C34 C16 C28 C20 . . 0.5(7) n
N2 C20 C28 C16 . . -2.0(7) n
N1 C2 C29 C44 . . 0.3(5) n
C5 C2 C29 C44 . . -179.4(4) n
N1 C2 C29 C35 . . 179.6(3) n
C5 C2 C29 C35 . . -0.1(5) n
C3 C24 C30 C18 . . 2.3(8) n
N7 C18 C30 C24 . . -0.8(8) n
N1 C11 C31 C44 . . -1.9(6) n
C42 C21 C32 C39 . . -0.2(8) n
C38 C12 C33 C8 . . 1.0(7) n
C17 C8 C33 C12 . . 1.0(7) n
C22 C8 C33 C12 . . -179.9(4) n
N2 C4 C34 C16 . . -2.8(6) n
C17 C4 C34 C16 . . 179.1(4) n
N2 C4 C34 C27 . . 179.0(4) n
C17 C4 C34 C27 . . 0.8(6) n
C28 C16 C34 C4 . . 1.7(7) n
C28 C16 C34 C27 . . 179.9(5) n
C22 C27 C34 C4 . . -2.1(7) n
C22 C27 C34 C16 . . 179.8(4) n
C6 C26 C35 C29 . . 0.9(6) n
C2 C29 C35 C26 . . -0.9(6) n
C44 C29 C35 C26 . . 178.4(4) n
C14 C13 C37 C1 . . 1.6(7) n
C41 C1 C37 C13 . . 177.1(4) n
C7 C1 C37 C13 . . -1.2(6) n
C17 N3 C38 C12 . . 0.7(6) n
Cu1 N3 C38 C12 . . -174.1(3) n
C33 C12 C38 N3 . . -1.9(7) n
C19 N8 C39 C32 . . 0.7(7) n
Cu2 N8 C39 C32 . . -173.4(4) n
C21 C32 C39 N8 . . -0.1(8) n
C46 C10 C40 C14 . . 0.3(7) n
C9 C14 C40 C10 . . 0.5(6) n
C13 C14 C40 C10 . . 179.1(4) n
C48 C36 C41 C1 . . -1.8(8) n
C7 C1 C41 C36 . . 1.5(7) n
C37 C1 C41 C36 . . -176.7(4) n
C32 C21 C42 C19 . . -0.1(7) n
C32 C21 C42 C47 . . 179.3(5) n
N8 C19 C42 C21 . . 0.6(6) n
C23 C19 C42 C21 . . -177.6(4) n
N8 C19 C42 C47 . . -178.8(4) n
C23 C19 C42 C47 . . 2.9(6) n
C5 N5 C43 C15 . . 0.8(7) n
Cu1 N5 C43 C15 . . 178.3(4) n
C25 C15 C43 N5 . . -2.8(8) n
C11 C31 C44 C29 . . 1.0(7) n
C2 C29 C44 C31 . . -0.2(6) n
C35 C29 C44 C31 . . -179.4(4) n
C23 C3 C45 C47 . . 2.3(7) n
C24 C3 C45 C47 . . -177.9(4) n
C9 N4 C46 C10 . . -1.9(7) n
Cu2 N4 C46 C10 . . -175.0(3) n
C40 C10 C46 N4 . . 0.4(8) n
C3 C45 C47 C42 . . 1.6(7) n
C21 C42 C47 C45 . . 176.4(4) n
C19 C42 C47 C45 . . -4.2(6) n
C7 N6 C48 C36 . . 0.3(7) n
Cu2 N6 C48 C36 . . 179.6(4) n
C41 C36 C48 N6 . . 0.9(8) n
