#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003817.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_7003817
loop_
_publ_author_name
'Suresh, D.'
'Balakrishna, Maravanji S.'
'Rathinasamy, Krishnan'
'Panda, Dulal'
'Mague, Joel T.'
_publ_section_title
;
 Large-bite bis(phosphite) ligand containing mesocyclic thioether
 moieties: synthesis, reactivity, group 11 (CuI, AuI) metal complexes
 and anticancer activity studies on a human cervical cancer (HeLa) cell
 line
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              2285
_journal_page_last               2292
_journal_paper_doi               10.1039/b719904j
_journal_year                    2008
_chemical_formula_moiety         'C62 H39 Cu I N O6 P2 S3'
_chemical_formula_sum            'C62 H39 Cu I N O6 P2 S3'
_chemical_formula_weight         1242.50
_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                 104.064(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.799(1)
_cell_length_b                   16.396(1)
_cell_length_c                   22.002(2)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.26
_cell_volume                     5178.6(7)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90166
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0422
_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)+(0.0413P)²+5.7705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                10214
_reflns_number_total             12898
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b719904j.txt
_cod_data_source_block           msb303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5178.4(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003817
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.413787(13) 0.326042(13) 0.122696(9) 0.01915(6) Uani 1 1 d . . .
Cu Cu 0.24298(2) 0.30345(2) 0.083340(16) 0.01297(8) Uani 1 1 d . . .
S1 S 0.29301(5) 0.23550(4) -0.03406(3) 0.01343(14) Uani 1 1 d . . .
S2 S -0.07597(5) 0.35542(4) 0.06594(3) 0.01468(15) Uani 1 1 d . . .
S3 S 0.25996(5) 0.10281(4) 0.09558(3) 0.01434(15) Uani 1 1 d . . .
P1 P 0.15215(5) 0.34475(5) -0.00668(3) 0.01213(15) Uani 1 1 d . . .
P2 P 0.15659(5) 0.23862(5) 0.13673(3) 0.01238(15) Uani 1 1 d . . .
O1 O 0.08940(13) 0.27837(12) -0.05198(9) 0.0144(4) Uani 1 1 d . . .
O2 O 0.18996(14) 0.39861(12) -0.05730(9) 0.0154(4) Uani 1 1 d . . .
O3 O 0.06330(13) 0.39911(12) -0.00149(9) 0.0143(4) Uani 1 1 d . . .
O4 O 0.09453(13) 0.30347(12) 0.16340(9) 0.0140(4) Uani 1 1 d . . .
O5 O 0.19519(14) 0.18430(12) 0.19958(9) 0.0146(4) Uani 1 1 d . . .
O6 O 0.07572(13) 0.17873(12) 0.09852(9) 0.0136(4) Uani 1 1 d . . .
C1 C 0.1120(2) 0.23618(17) -0.10046(13) 0.0137(6) Uani 1 1 d . . .
C2 C 0.2014(2) 0.21384(18) -0.10059(13) 0.0141(6) Uani 1 1 d . . .
C3 C 0.2176(2) 0.16495(18) -0.15113(14) 0.0151(6) Uani 1 1 d . . .
C4 C 0.3079(2) 0.13879(19) -0.15433(15) 0.0191(6) Uani 1 1 d . . .
H4 H 0.3608 0.1542 -0.1224 0.023 Uiso 1 1 calc R . .
C5 C 0.3190(2) 0.0916(2) -0.20305(15) 0.0230(7) Uani 1 1 d . . .
H5 H 0.3799 0.0753 -0.2050 0.028 Uiso 1 1 calc R . .
C6 C 0.2420(2) 0.0667(2) -0.25042(15) 0.0227(7) Uani 1 1 d . . .
H6 H 0.2508 0.0328 -0.2835 0.027 Uiso 1 1 calc R . .
C7 C 0.1550(2) 0.0911(2) -0.24874(15) 0.0214(7) Uani 1 1 d . . .
H7 H 0.1033 0.0743 -0.2811 0.026 Uiso 1 1 calc R . .
C8 C 0.1399(2) 0.14148(18) -0.19949(14) 0.0169(6) Uani 1 1 d . . .
C9 C 0.0497(2) 0.16753(18) -0.19751(14) 0.0172(6) Uani 1 1 d . . .
H9 H -0.0021 0.1524 -0.2304 0.021 Uiso 1 1 calc R . .
C10 C 0.0357(2) 0.21410(18) -0.14924(14) 0.0161(6) Uani 1 1 d . . .
H10 H -0.0253 0.2315 -0.1486 0.019 Uiso 1 1 calc R . .
C11 C 0.2822(2) 0.39946(18) -0.06131(13) 0.0151(6) Uani 1 1 d . . .
C12 C 0.3368(2) 0.33105(18) -0.05376(13) 0.0141(6) Uani 1 1 d . . .
C13 C 0.4323(2) 0.33775(19) -0.05721(14) 0.0176(6) Uani 1 1 d . . .
C14 C 0.4951(2) 0.2713(2) -0.04549(15) 0.0216(7) Uani 1 1 d . . .
H14 H 0.4737 0.2191 -0.0364 0.026 Uiso 1 1 calc R . .
C15 C 0.5857(2) 0.2812(2) -0.04710(17) 0.0306(8) Uani 1 1 d . . .
H15 H 0.6272 0.2361 -0.0383 0.037 Uiso 1 1 calc R . .
C16 C 0.6187(3) 0.3575(2) -0.06164(19) 0.0342(9) Uani 1 1 d . . .
H16 H 0.6821 0.3636 -0.0630 0.041 Uiso 1 1 calc R . .
C17 C 0.5602(2) 0.4222(2) -0.07372(17) 0.0297(8) Uani 1 1 d . . .
H17 H 0.5830 0.4733 -0.0840 0.036 Uiso 1 1 calc R . .
C18 C 0.4656(2) 0.4153(2) -0.07132(15) 0.0219(7) Uani 1 1 d . . .
C19 C 0.4051(2) 0.4829(2) -0.08061(15) 0.0232(7) Uani 1 1 d . . .
H19 H 0.4271 0.5344 -0.0905 0.028 Uiso 1 1 calc R . .
C20 C 0.3154(2) 0.47551(19) -0.07558(14) 0.0190(6) Uani 1 1 d . . .
H20 H 0.2755 0.5217 -0.0817 0.023 Uiso 1 1 calc R . .
C21 C 0.06945(19) 0.44734(18) 0.05159(13) 0.0136(6) Uani 1 1 d . . .
C22 C 0.00653(19) 0.43604(17) 0.08742(13) 0.0117(5) Uani 1 1 d . . .
C23 C 0.00672(19) 0.49156(17) 0.13777(13) 0.0132(6) Uani 1 1 d . . .
C24 C -0.0614(2) 0.49168(17) 0.17301(14) 0.0146(6) Uani 1 1 d . . .
H24 H -0.1100 0.4523 0.1640 0.017 Uiso 1 1 calc R . .
C25 C -0.0589(2) 0.54737(19) 0.21984(14) 0.0185(6) Uani 1 1 d . . .
H25 H -0.1066 0.5473 0.2419 0.022 Uiso 1 1 calc R . .
C26 C 0.0141(2) 0.60481(19) 0.23557(14) 0.0188(6) Uani 1 1 d . . .
H26 H 0.0169 0.6420 0.2691 0.023 Uiso 1 1 calc R . .
C27 C 0.0804(2) 0.60652(18) 0.20239(14) 0.0173(6) Uani 1 1 d . . .
H27 H 0.1295 0.6452 0.2132 0.021 Uiso 1 1 calc R . .
C28 C 0.0781(2) 0.55232(18) 0.15218(13) 0.0143(6) Uani 1 1 d . . .
C29 C 0.1431(2) 0.55868(18) 0.11464(14) 0.0166(6) Uani 1 1 d . . .
H29 H 0.1912 0.5984 0.1247 0.020 Uiso 1 1 calc R . .
C30 C 0.1378(2) 0.50897(18) 0.06450(13) 0.0149(6) Uani 1 1 d . . .
H30 H 0.1798 0.5157 0.0384 0.018 Uiso 1 1 calc R . .
C31 C -0.0716(2) 0.30413(17) 0.13798(13) 0.0131(6) Uani 1 1 d . . .
C32 C 0.0112(2) 0.28397(17) 0.17925(14) 0.0149(6) Uani 1 1 d . . .
C33 C 0.0145(2) 0.24840(19) 0.23765(14) 0.0184(6) Uani 1 1 d . . .
H33 H 0.0727 0.2397 0.2666 0.022 Uiso 1 1 calc R . .
C34 C -0.0660(2) 0.22645(19) 0.25261(15) 0.0205(7) Uani 1 1 d . . .
H34 H -0.0635 0.2023 0.2922 0.025 Uiso 1 1 calc R . .
C35 C -0.1532(2) 0.23901(18) 0.21020(14) 0.0172(6) Uani 1 1 d . . .
C36 C -0.2377(2) 0.2139(2) 0.22419(16) 0.0236(7) Uani 1 1 d . . .
H36 H -0.2358 0.1869 0.2627 0.028 Uiso 1 1 calc R . .
C37 C -0.3212(2) 0.2279(2) 0.18353(17) 0.0266(8) Uani 1 1 d . . .
H37 H -0.3771 0.2111 0.1938 0.032 Uiso 1 1 calc R . .
C38 C -0.3250(2) 0.2671(2) 0.12625(17) 0.0258(7) Uani 1 1 d . . .
H38 H -0.3836 0.2756 0.0977 0.031 Uiso 1 1 calc R . .
C39 C -0.2457(2) 0.29312(19) 0.11102(15) 0.0192(6) Uani 1 1 d . . .
H39 H -0.2499 0.3204 0.0724 0.023 Uiso 1 1 calc R . .
C40 C -0.1572(2) 0.27978(17) 0.15236(14) 0.0152(6) Uani 1 1 d . . .
C41 C 0.19694(19) 0.09956(17) 0.20180(13) 0.0135(6) Uani 1 1 d . . .
C42 C 0.22782(19) 0.05338(18) 0.15898(13) 0.0134(6) Uani 1 1 d . . .
C43 C 0.23219(19) -0.03337(18) 0.16602(14) 0.0140(6) Uani 1 1 d . . .
C44 C 0.2643(2) -0.0852(2) 0.12443(15) 0.0214(7) Uani 1 1 d . . .
H44 H 0.2862 -0.0623 0.0910 0.026 Uiso 1 1 calc R . .
C45 C 0.2640(2) -0.1677(2) 0.13193(16) 0.0249(7) Uani 1 1 d . . .
H45 H 0.2848 -0.2018 0.1032 0.030 Uiso 1 1 calc R . .
C46 C 0.2334(2) -0.20302(19) 0.18140(15) 0.0216(7) Uani 1 1 d . . .
H46 H 0.2331 -0.2607 0.1857 0.026 Uiso 1 1 calc R . .
C47 C 0.2041(2) -0.15516(18) 0.22336(14) 0.0166(6) Uani 1 1 d . . .
H47 H 0.1843 -0.1796 0.2571 0.020 Uiso 1 1 calc R . .
C48 C 0.20294(19) -0.06901(18) 0.21717(13) 0.0146(6) Uani 1 1 d . . .
C49 C 0.1716(2) -0.01793(19) 0.25982(14) 0.0172(6) Uani 1 1 d . . .
H49 H 0.1524 -0.0417 0.2940 0.021 Uiso 1 1 calc R . .
C50 C 0.1685(2) 0.06457(18) 0.25276(13) 0.0161(6) Uani 1 1 d . . .
H50 H 0.1474 0.0981 0.2817 0.019 Uiso 1 1 calc R . .
C51 C 0.0767(2) 0.13550(17) 0.04429(13) 0.0135(6) Uani 1 1 d . . .
C52 C 0.15398(19) 0.09463(17) 0.03660(13) 0.0134(6) Uani 1 1 d . . .
C53 C 0.1478(2) 0.04638(17) -0.01870(14) 0.0161(6) Uani 1 1 d . . .
C54 C 0.2236(2) 0.00196(19) -0.03073(15) 0.0222(7) Uani 1 1 d . . .
H54 H 0.2832 0.0056 -0.0025 0.027 Uiso 1 1 calc R . .
C55 C 0.2114(3) -0.0464(2) -0.08307(16) 0.0278(8) Uani 1 1 d . . .
H55 H 0.2627 -0.0766 -0.0901 0.033 Uiso 1 1 calc R . .
C56 C 0.1248(3) -0.0520(2) -0.12632(16) 0.0291(8) Uani 1 1 d . . .
H56 H 0.1173 -0.0863 -0.1620 0.035 Uiso 1 1 calc R . .
C57 C 0.0513(3) -0.0080(2) -0.11681(15) 0.0250(7) Uani 1 1 d . . .
H57 H -0.0069 -0.0108 -0.1468 0.030 Uiso 1 1 calc R . .
C58 C 0.0599(2) 0.04173(18) -0.06323(14) 0.0176(6) Uani 1 1 d . . .
C59 C -0.0168(2) 0.08575(19) -0.05264(14) 0.0188(6) Uani 1 1 d . . .
H59 H -0.0749 0.0834 -0.0828 0.023 Uiso 1 1 calc R . .
C60 C -0.0093(2) 0.13148(18) -0.00014(14) 0.0158(6) Uani 1 1 d . . .
H60 H -0.0617 0.1605 0.0065 0.019 Uiso 1 1 calc R . .
C61 C 0.5185(3) 0.0806(3) 0.0918(2) 0.0586(14) Uani 1 1 d . . .
H61A H 0.5710 0.0780 0.1289 0.088 Uiso 1 1 calc R . .
H61B H 0.4680 0.1128 0.1015 0.088 Uiso 1 1 calc R . .
H61C H 0.5390 0.1063 0.0572 0.088 Uiso 1 1 calc R . .
C62 C 0.4854(3) -0.0015(3) 0.0737(2) 0.0449(11) Uani 1 1 d . . .
N N 0.4577(3) -0.0648(2) 0.0571(2) 0.0582(11) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
P2 Cu P1 108.62(3) . . ?
P2 Cu I 123.79(2) . . ?
P1 Cu I 127.57(2) . . ?
C2 S1 C12 102.99(13) . . ?
C31 S2 C22 103.86(13) . . ?
C42 S3 C52 100.46(13) . . ?
O1 P1 O3 93.43(11) . . ?
O1 P1 O2 100.73(11) . . ?
O3 P1 O2 99.81(11) . . ?
O1 P1 Cu 118.75(8) . . ?
O3 P1 Cu 115.69(8) . . ?
O2 P1 Cu 123.02(8) . . ?
O4 P2 O6 100.10(10) . . ?
O4 P2 O5 99.54(11) . . ?
O6 P2 O5 99.91(11) . . ?
O4 P2 Cu 109.40(8) . . ?
O6 P2 Cu 117.83(8) . . ?
O5 P2 Cu 125.91(8) . . ?
C1 O1 P1 127.30(18) . . ?
C11 O2 P1 123.83(18) . . ?
C21 O3 P1 118.91(17) . . ?
C32 O4 P2 123.86(18) . . ?
C41 O5 P2 125.21(18) . . ?
C51 O6 P2 126.49(18) . . ?
C2 C1 O1 123.4(3) . . ?
C2 C1 C10 121.7(3) . . ?
O1 C1 C10 114.8(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 S1 119.3(2) . . ?
C3 C2 S1 120.8(2) . . ?
C8 C3 C4 118.8(3) . . ?
C8 C3 C2 118.3(3) . . ?
C4 C3 C2 122.9(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C3 119.7(3) . . ?
C9 C8 C7 121.6(3) . . ?
C3 C8 C7 118.7(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C1 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C1 C10 H10 120.2 . . ?
C12 C11 O2 123.0(3) . . ?
C12 C11 C20 121.8(3) . . ?
O2 C11 C20 115.2(3) . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 S1 120.6(2) . . ?
C13 C12 S1 119.9(2) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 122.8(3) . . ?
C18 C13 C12 118.4(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 C13 119.5(3) . . ?
C17 C18 C13 118.4(3) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C11 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C11 C20 H20 120.1 . . ?
C22 C21 O3 119.3(3) . . ?
C22 C21 C30 122.4(3) . . ?
O3 C21 C30 118.2(3) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 S2 117.7(2) . . ?
C23 C22 S2 123.2(2) . . ?
C24 C23 C28 117.7(3) . . ?
C24 C23 C22 123.9(3) . . ?
C28 C23 C22 118.5(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 C23 119.2(3) . . ?
C29 C28 C23 119.5(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C21 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C21 C30 H30 120.3 . . ?
C32 C31 C40 118.6(3) . . ?
C32 C31 S2 122.3(2) . . ?
C40 C31 S2 119.0(2) . . ?
C31 C32 O4 118.6(3) . . ?
C31 C32 C33 122.2(3) . . ?
O4 C32 C33 119.2(3) . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 C40 119.4(3) . . ?
C36 C35 C40 118.8(3) . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 118.4(3) . . ?
C39 C40 C31 122.9(3) . . ?
C35 C40 C31 118.7(3) . . ?
C42 C41 O5 122.3(3) . . ?
C42 C41 C50 122.3(3) . . ?
O5 C41 C50 115.3(3) . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 S3 119.1(2) . . ?
C43 C42 S3 121.7(2) . . ?
C44 C43 C48 118.6(3) . . ?
C44 C43 C42 122.8(3) . . ?
C48 C43 C42 118.6(3) . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 C43 119.4(3) . . ?
C47 C48 C43 119.0(3) . . ?
C50 C49 C48 121.3(3) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C41 119.1(3) . . ?
C49 C50 H50 120.5 . . ?
C41 C50 H50 120.5 . . ?
C52 C51 O6 122.6(3) . . ?
C52 C51 C60 122.2(3) . . ?
O6 C51 C60 115.1(3) . . ?
C51 C52 C53 119.4(3) . . ?
C51 C52 S3 119.1(2) . . ?
C53 C52 S3 121.5(2) . . ?
C54 C53 C58 118.4(3) . . ?
C54 C53 C52 123.5(3) . . ?
C58 C53 C52 118.0(3) . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 121.3(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 119.5(3) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 121.3(3) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 121.3(3) . . ?
C59 C58 C53 119.7(3) . . ?
C57 C58 C53 119.0(3) . . ?
C60 C59 C58 121.3(3) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C51 119.4(3) . . ?
C59 C60 H60 120.3 . . ?
C51 C60 H60 120.3 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N C62 C61 177.2(5) . . ?
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
I Cu 2.4925(4) . ?
Cu P2 2.2077(8) . ?
Cu P1 2.2123(8) . ?
S1 C2 1.773(3) . ?
S1 C12 1.788(3) . ?
S2 C31 1.781(3) . ?
S2 C22 1.783(3) . ?
S3 C42 1.775(3) . ?
S3 C52 1.781(3) . ?
P1 O1 1.609(2) . ?
P1 O3 1.615(2) . ?
P1 O2 1.624(2) . ?
P2 O4 1.606(2) . ?
P2 O6 1.617(2) . ?
P2 O5 1.627(2) . ?
O1 C1 1.379(3) . ?
O2 C11 1.389(3) . ?
O3 C21 1.395(3) . ?
O4 C32 1.398(3) . ?
O5 C41 1.390(3) . ?
O6 C51 1.391(3) . ?
C1 C2 1.372(4) . ?
C1 C10 1.403(4) . ?
C2 C3 1.438(4) . ?
C3 C8 1.418(4) . ?
C3 C4 1.422(4) . ?
C4 C5 1.364(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.357(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(4) . ?
C9 C10 1.364(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.369(4) . ?
C11 C20 1.403(4) . ?
C12 C13 1.438(4) . ?
C13 C14 1.415(4) . ?
C13 C18 1.425(4) . ?
C14 C15 1.359(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.355(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(5) . ?
C19 C20 1.364(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.371(4) . ?
C21 C30 1.409(4) . ?
C22 C23 1.433(4) . ?
C23 C24 1.413(4) . ?
C23 C28 1.430(4) . ?
C24 C25 1.370(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(4) . ?
C29 C30 1.358(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.376(4) . ?
C31 C40 1.435(4) . ?
C32 C33 1.401(4) . ?
C33 C34 1.359(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.412(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.419(4) . ?
C35 C40 1.426(4) . ?
C36 C37 1.357(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(4) . ?
C39 H39 0.9500 . ?
C41 C42 1.371(4) . ?
C41 C50 1.412(4) . ?
C42 C43 1.430(4) . ?
C43 C44 1.412(4) . ?
C43 C48 1.426(4) . ?
C44 C45 1.364(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.360(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.419(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.417(4) . ?
C49 C50 1.361(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.371(4) . ?
C51 C60 1.406(4) . ?
C52 C53 1.435(4) . ?
C53 C54 1.414(4) . ?
C53 C58 1.429(4) . ?
C54 C55 1.373(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.363(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.414(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(5) . ?
C59 C60 1.359(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.455(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N 1.144(6) . ?
