#------------------------------------------------------------------------------
#$Date: 2017-09-15 05:38:12 +0300 (Fri, 15 Sep 2017) $
#$Revision: 200914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044230.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_7044230
loop_
_publ_author_name
'Bhat, Gulzar A.'
'Maqbool, Raihana'
'Dar, Aijaz'
'Hussain, Mahboob Ul'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Selective formation of discrete versus polymeric copper organophosphates:
 DNA cleavage and cytotoxic activity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02763J
_journal_year                    2017
_chemical_formula_sum            'C94 H120 Cu3 I4 N8 O24 P4'
_chemical_formula_weight         2568.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.549(3)
_cell_angle_beta                 99.530(6)
_cell_angle_gamma                111.171(8)
_cell_formula_units_Z            1
_cell_length_a                   10.331(4)
_cell_length_b                   13.970(6)
_cell_length_c                   19.644(8)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.90
_cell_volume                     2569.2(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       Ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18037
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       needles
_exptl_crystal_F_000             1291
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.194
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0914P)²+44.5591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8447
_reflns_number_total             8863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02763j2.cif
_cod_data_source_block           5
_cod_database_code               7044230
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.696
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.93555(8) 0.71023(5) 0.00208(4) 0.0398(2) Uani 1 1 d . . .
I2 I 0.79291(8) -0.03198(6) -0.00592(4) 0.0426(2) Uani 1 1 d . . .
Cu1 Cu 1.03550(9) 0.27991(7) 0.35332(4) 0.0117(2) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.0000 0.5000 0.0143(3) Uani 1 2 d S . P
P1 P 0.8041(2) 0.33553(15) 0.24418(10) 0.0147(4) Uani 1 1 d . . .
P2 P 0.8271(2) 0.05233(14) 0.36601(10) 0.0114(4) Uani 1 1 d . . .
O1 O 0.8581(6) 0.3447(4) 0.1715(3) 0.0156(11) Uani 1 1 d . . .
O2 O 0.9300(6) 0.3714(4) 0.3051(3) 0.0153(11) Uani 1 1 d . . .
O3 O 0.6995(6) 0.3866(5) 0.2472(3) 0.0244(13) Uani 1 1 d . . .
O4 O 0.7249(6) 0.2131(4) 0.2339(3) 0.0210(12) Uani 1 1 d . . .
O5 O 0.7543(6) -0.0503(4) 0.3056(3) 0.0165(11) Uani 1 1 d . . .
O6 O 0.8763(6) 0.1457(4) 0.3271(3) 0.0148(11) Uani 1 1 d . . .
O7 O 0.7133(6) 0.0528(4) 0.4052(3) 0.0179(11) Uani 1 1 d . . .
O8 O 0.9539(6) 0.0405(4) 0.4101(3) 0.0159(11) Uani 1 1 d . . .
N1 N 1.0235(7) 0.3317(5) 0.4527(3) 0.0161(13) Uani 1 1 d . . .
N2 N 1.2221(7) 0.3934(5) 0.3839(3) 0.0138(13) Uani 1 1 d . . .
N3 N 1.1262(7) 0.2637(5) 0.2702(3) 0.0142(13) Uani 1 1 d . . .
N4 N 0.8369(7) -0.1423(5) 0.4745(3) 0.0150(13) Uani 1 1 d . . .
C1 C 0.9196(9) 0.2934(6) 0.4861(4) 0.0184(16) Uani 1 1 d . . .
H1 H 0.8412 0.2312 0.4640 0.022 Uiso 1 1 calc R U .
C1AA C 0.4313(10) -0.1429(7) 0.2229(6) 0.033(2) Uani 1 1 d . . .
H1AA H 0.3473 -0.1408 0.2391 0.039 Uiso 1 1 calc R U .
H1AB H 0.4011 -0.1903 0.1781 0.039 Uiso 1 1 calc R U .
H1AC H 0.4859 -0.1675 0.2576 0.039 Uiso 1 1 calc R U .
C2 C 0.9199(10) 0.3402(7) 0.5519(4) 0.0237(18) Uani 1 1 d . . .
H2 H 0.8438 0.3097 0.5743 0.028 Uiso 1 1 calc R U .
C3 C 1.0309(9) 0.4305(7) 0.5839(4) 0.0225(18) Uani 1 1 d . . .
H3 H 1.0318 0.4646 0.6284 0.027 Uiso 1 1 calc R U .
C4 C 1.1441(8) 0.4722(6) 0.5502(4) 0.0168(16) Uani 1 1 d . . .
H4 H 1.2241 0.5338 0.5718 0.020 Uiso 1 1 calc R U .
C5 C 1.1352(8) 0.4211(6) 0.4848(4) 0.0133(15) Uani 1 1 d . . .
C6 C 1.2477(8) 0.4576(6) 0.4443(4) 0.0132(15) Uani 1 1 d . . .
C7 C 1.3698(8) 0.5484(6) 0.4633(4) 0.0141(15) Uani 1 1 d . . .
H7 H 1.3856 0.5954 0.5050 0.017 Uiso 1 1 calc R U .
C8 C 1.4691(8) 0.5700(6) 0.4207(4) 0.0133(15) Uani 1 1 d . . .
C9 C 1.4407(8) 0.4999(6) 0.3587(4) 0.0143(15) Uani 1 1 d . . .
H9 H 1.5066 0.5121 0.3289 0.017 Uiso 1 1 calc R U .
C10 C 1.3140(8) 0.4120(6) 0.3417(4) 0.0128(15) Uani 1 1 d . . .
C11 C 1.2609(8) 0.3317(6) 0.2770(4) 0.0153(15) Uani 1 1 d . . .
C12 C 1.3397(8) 0.3298(6) 0.2259(4) 0.0179(16) Uani 1 1 d . . .
H12 H 1.4351 0.3777 0.2324 0.021 Uiso 1 1 calc R U .
C13 C 1.2739(9) 0.2552(7) 0.1649(4) 0.0218(18) Uani 1 1 d . . .
H13 H 1.3248 0.2500 0.1295 0.026 Uiso 1 1 calc R U .
C14 C 1.1334(10) 0.1891(6) 0.1571(4) 0.0223(18) Uani 1 1 d . . .
H14 H 1.0854 0.1405 0.1150 0.027 Uiso 1 1 calc R U .
C15 C 1.0626(8) 0.1938(6) 0.2105(4) 0.0166(16) Uani 1 1 d . . .
H15 H 0.9670 0.1467 0.2050 0.020 Uiso 1 1 calc R U .
C47 C 1.5995(8) 0.6679(6) 0.4391(4) 0.0138(15) Uani 1 1 d . . .
C17 C 1.6402(8) 0.7296(6) 0.5061(4) 0.0165(16) Uani 1 1 d . . .
H17 H 1.5879 0.7075 0.5410 0.020 Uiso 1 1 calc R U .
C18 C 1.6852(9) 0.7033(6) 0.3920(4) 0.0176(16) Uani 1 1 d . . .
H18 H 1.6639 0.6635 0.3467 0.021 Uiso 1 1 calc R U .
C19 C 0.7569(8) -0.1775(6) 0.5203(4) 0.0169(16) Uani 1 1 d . . .
H19 H 0.7816 -0.1362 0.5654 0.020 Uiso 1 1 calc R U .
C20 C 0.8023(9) -0.2026(6) 0.4115(4) 0.0177(16) Uani 1 1 d . . .
H20 H 0.8603 -0.1801 0.3787 0.021 Uiso 1 1 calc R U .
C21 C 0.7659(8) -0.0507(5) 0.2348(4) 0.0131(15) Uani 1 1 d . . .
C22 C 0.8778(8) -0.0685(6) 0.2134(4) 0.0177(16) Uani 1 1 d . . .
C23 C 0.8818(9) -0.0683(6) 0.1423(4) 0.0222(18) Uani 1 1 d . . .
H23 H 0.9543 -0.0829 0.1249 0.027 Uiso 1 1 calc R U .
C24 C 0.7820(10) -0.0471(7) 0.0975(4) 0.0227(18) Uani 1 1 d . . .
C25 C 0.6656(9) -0.0341(6) 0.1197(4) 0.0206(17) Uani 1 1 d . . .
H25 H 0.5953 -0.0230 0.0873 0.025 Uiso 1 1 calc R U .
C26 C 0.6541(8) -0.0376(6) 0.1885(4) 0.0168(16) Uani 1 1 d . . .
C27 C 0.5239(9) -0.0337(6) 0.2136(4) 0.0211(17) Uani 1 1 d . . .
H27 H 0.5573 0.0125 0.2604 0.025 Uiso 1 1 calc R U .
C28 C 0.4374(10) 0.0106(8) 0.1642(5) 0.029(2) Uani 1 1 d . . .
H28A H 0.3553 0.0114 0.1827 0.035 Uiso 1 1 calc R U .
H28B H 0.4973 0.0818 0.1605 0.035 Uiso 1 1 calc R U .
H28C H 0.4044 -0.0330 0.1177 0.035 Uiso 1 1 calc R U .
C29 C 0.9905(9) -0.0879(7) 0.2649(5) 0.0234(18) Uani 1 1 d . . .
H29 H 0.9665 -0.0821 0.3120 0.028 Uiso 1 1 calc R U .
C30 C 0.9887(19) -0.1968(11) 0.2473(8) 0.077(5) Uani 1 1 d . . .
H30A H 1.0623 -0.2055 0.2815 0.092 Uiso 1 1 calc R U .
H30B H 0.8954 -0.2484 0.2486 0.092 Uiso 1 1 calc R U .
H30C H 1.0073 -0.2066 0.2003 0.092 Uiso 1 1 calc R U .
C31 C 1.1393(11) -0.0035(12) 0.2710(7) 0.061(4) Uani 1 1 d . . .
H31A H 1.1365 0.0655 0.2824 0.073 Uiso 1 1 calc R U .
H31B H 1.2073 -0.0131 0.3082 0.073 Uiso 1 1 calc R U .
H31C H 1.1689 -0.0091 0.2264 0.073 Uiso 1 1 calc R U .
C32 C 0.8746(9) 0.4278(6) 0.1344(4) 0.0152(15) Uani 1 1 d . . .
C33 C 1.0042(9) 0.5122(6) 0.1496(4) 0.0173(16) Uani 1 1 d . . .
C34 C 1.0208(9) 0.5930(6) 0.1101(4) 0.0205(17) Uani 1 1 d . . .
H34 H 1.1075 0.6524 0.1197 0.025 Uiso 1 1 calc R U .
C35 C 0.9095(10) 0.5847(7) 0.0572(5) 0.0240(18) Uani 1 1 d . . .
C36 C 0.7840(9) 0.4988(7) 0.0397(4) 0.0209(17) Uani 1 1 d . . .
H36 H 0.7118 0.4943 0.0012 0.025 Uiso 1 1 calc R U .
C37 C 0.7631(8) 0.4178(6) 0.0787(4) 0.0158(16) Uani 1 1 d . . .
C38 C 0.6280(9) 0.3192(7) 0.0611(4) 0.0225(18) Uani 1 1 d . . .
H38 H 0.5993 0.3017 0.1060 0.027 Uiso 1 1 calc R U .
C39 C 0.6552(11) 0.2271(8) 0.0259(6) 0.036(2) Uani 1 1 d . . .
H39A H 0.5672 0.1646 0.0150 0.043 Uiso 1 1 calc R U .
H39B H 0.6868 0.2435 -0.0175 0.043 Uiso 1 1 calc R U .
H39C H 0.7289 0.2146 0.0577 0.043 Uiso 1 1 calc R U .
C40 C 0.5024(10) 0.3332(8) 0.0133(6) 0.038(2) Uani 1 1 d . . .
H40A H 0.4183 0.2680 0.0035 0.046 Uiso 1 1 calc R U .
H40B H 0.4811 0.3889 0.0372 0.046 Uiso 1 1 calc R U .
H40C H 0.5286 0.3516 -0.0308 0.046 Uiso 1 1 calc R U .
C41 C 1.1303(8) 0.5204(6) 0.2068(4) 0.0183(16) Uani 1 1 d . . .
H41 H 1.1052 0.4530 0.2249 0.022 Uiso 1 1 calc R U .
C42 C 1.1588(10) 0.6071(7) 0.2676(4) 0.0265(19) Uani 1 1 d . . .
H42A H 1.2395 0.6112 0.3035 0.032 Uiso 1 1 calc R U .
H42B H 1.1808 0.6737 0.2506 0.032 Uiso 1 1 calc R U .
H42C H 1.0743 0.5922 0.2877 0.032 Uiso 1 1 calc R U .
C43 C 1.2648(9) 0.5385(7) 0.1768(5) 0.0259(19) Uani 1 1 d . . .
H43A H 1.2445 0.4821 0.1378 0.031 Uiso 1 1 calc R U .
H43B H 1.2929 0.6053 0.1599 0.031 Uiso 1 1 calc R U .
H43C H 1.3422 0.5394 0.2135 0.031 Uiso 1 1 calc R U .
O10 O 0.6465(8) 0.5610(5) 0.2422(3) 0.0305(15) Uani 1 1 d . . .
H10 H 0.6829 0.5161 0.2410 0.046 Uiso 1 1 calc R U .
C44 C 0.6293(12) 0.5919(9) 0.1746(5) 0.039(2) Uani 1 1 d . . .
H44A H 0.5481 0.5370 0.1422 0.058 Uiso 1 1 calc R U .
H44B H 0.7157 0.6030 0.1566 0.058 Uiso 1 1 calc R U .
H44C H 0.6124 0.6566 0.1789 0.058 Uiso 1 1 calc R U .
O9 O 0.4280(7) -0.0441(5) 0.3976(4) 0.0343(16) Uani 1 1 d . . .
H9A H 0.5061 -0.0047 0.3904 0.051 Uiso 1 1 calc R U .
C46 C 0.4395(12) -0.1366(9) 0.4165(8) 0.052(3) Uani 1 1 d . . .
H46A H 0.3676 -0.1970 0.3838 0.078 Uiso 1 1 calc R U .
H46B H 0.4244 -0.1417 0.4642 0.078 Uiso 1 1 calc R U .
H46C H 0.5345 -0.1349 0.4145 0.078 Uiso 1 1 calc R U .
O11 O 0.5713(7) 0.3180(5) 0.3629(3) 0.0262(13) Uani 1 1 d . . .
H11 H 0.6086 0.3408 0.3298 0.039 Uiso 1 1 calc R U .
C45 C 0.5174(13) 0.2055(8) 0.3501(6) 0.041(3) Uani 1 1 d . . .
H45A H 0.4596 0.1790 0.3024 0.062 Uiso 1 1 calc R U .
H45B H 0.4590 0.1784 0.3837 0.062 Uiso 1 1 calc R U .
H45C H 0.5973 0.1826 0.3555 0.062 Uiso 1 1 calc R U .
O12 O 0.8230(7) 0.0662(5) 0.5452(3) 0.0284(14) Uani 1 1 d G . .
H12A H 0.7688 0.0563 0.5755 0.043 Uiso 1 1 d G U .
H12B H 0.7705 0.0479 0.5030 0.043 Uiso 1 1 d G U .
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'
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'
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'
P P 0.1023 0.0942 '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
O6 Cu1 N2 166.0(3) . .
O6 Cu1 N3 96.5(2) . .
N2 Cu1 N3 78.8(3) . .
O6 Cu1 N1 103.0(2) . .
N2 Cu1 N1 80.0(3) . .
N3 Cu1 N1 158.2(3) . .
O6 Cu1 O2 97.6(2) . .
N2 Cu1 O2 95.9(2) . .
N3 Cu1 O2 93.3(2) . .
N1 Cu1 O2 93.8(2) . .
O8 Cu2 O8 180.00(14) 2_756 .
O8 Cu2 N4 94.0(2) 2_756 2_756
O8 Cu2 N4 86.0(2) . 2_756
O8 Cu2 N4 86.0(2) 2_756 .
O8 Cu2 N4 94.0(2) . .
N4 Cu2 N4 180.0(3) 2_756 .
O3 P1 O2 116.3(3) . .
O3 P1 O4 109.9(3) . .
O2 P1 O4 109.5(3) . .
O3 P1 O1 110.6(3) . .
O2 P1 O1 109.8(3) . .
O4 P1 O1 99.3(3) . .
O7 P2 O8 114.1(3) . .
O7 P2 O6 113.6(3) . .
O8 P2 O6 110.6(3) . .
O7 P2 O5 106.0(3) . .
O8 P2 O5 105.9(3) . .
O6 P2 O5 105.7(3) . .
C32 O1 P1 125.6(5) . .
P1 O2 Cu1 128.1(3) . .
C21 O5 P2 124.1(5) . .
P2 O6 Cu1 131.9(3) . .
P2 O8 Cu2 137.3(3) . .
C1 N1 C5 118.0(7) . .
C1 N1 Cu1 128.6(5) . .
C5 N1 Cu1 113.3(5) . .
C10 N2 C6 121.6(7) . .
C10 N2 Cu1 120.0(5) . .
C6 N2 Cu1 118.0(5) . .
C11 N3 C15 118.9(7) . .
C11 N3 Cu1 115.1(5) . .
C15 N3 Cu1 126.0(5) . .
C19 N4 C20 117.3(7) . .
C19 N4 Cu2 120.0(5) . .
C20 N4 Cu2 122.6(5) . .
N1 C1 C2 123.0(7) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C27 C1AA H1AA 109.5 . .
C27 C1AA H1AB 109.5 . .
H1AA C1AA H1AB 109.5 . .
C27 C1AA H1AC 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C3 C2 C1 119.2(8) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.0(7) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 118.0(7) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N1 C5 C4 122.7(7) . .
N1 C5 C6 114.4(6) . .
C4 C5 C6 122.9(7) . .
N2 C6 C7 120.3(7) . .
N2 C6 C5 113.3(7) . .
C7 C6 C5 126.3(7) . .
C6 C7 C8 119.5(7) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C7 C8 C9 118.6(7) . .
C7 C8 C47 120.6(7) . .
C9 C8 C47 120.7(7) . .
C10 C9 C8 118.8(7) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
N2 C10 C9 121.0(7) . .
N2 C10 C11 111.9(7) . .
C9 C10 C11 127.1(7) . .
N3 C11 C12 122.5(7) . .
N3 C11 C10 113.9(7) . .
C12 C11 C10 123.6(7) . .
C11 C12 C13 118.1(7) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
C14 C13 C12 118.7(7) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C15 C14 C13 120.1(7) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N3 C15 C14 121.6(7) . .
N3 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C18 C47 C17 116.8(7) . .
C18 C47 C8 122.5(7) . .
C17 C47 C8 120.7(7) . .
C19 C17 C47 119.3(7) 1_665 .
C19 C17 H17 120.3 1_665 .
C47 C17 H17 120.3 . .
C47 C18 C20 119.8(7) . 1_665
C47 C18 H18 120.1 . .
C20 C18 H18 120.1 1_665 .
N4 C19 C17 123.8(7) . 1_445
N4 C19 H19 118.1 . .
C17 C19 H19 118.1 1_445 .
N4 C20 C18 122.9(7) . 1_445
N4 C20 H20 118.6 . .
C18 C20 H20 118.6 1_445 .
C22 C21 O5 119.9(7) . .
C22 C21 C26 123.8(7) . .
O5 C21 C26 116.1(7) . .
C21 C22 C23 116.6(7) . .
C21 C22 C29 121.4(7) . .
C23 C22 C29 122.0(8) . .
C24 C23 C22 120.9(8) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 121.3(8) . .
C23 C24 I2 122.7(7) . .
C25 C24 I2 116.0(6) . .
C26 C25 C24 119.8(8) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 117.2(8) . .
C25 C26 C27 121.8(7) . .
C21 C26 C27 120.9(7) . .
C26 C27 C1AA 109.1(7) . .
C26 C27 C28 112.8(7) . .
C1AA C27 C28 110.6(7) . .
C26 C27 H27 108.0 . .
C1AA C27 H27 108.0 . .
C28 C27 H27 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C22 112.4(8) . .
C30 C29 C31 111.7(11) . .
C22 C29 C31 111.2(7) . .
C30 C29 H29 107.1 . .
C22 C29 H29 107.1 . .
C31 C29 H29 107.1 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 O1 119.1(7) . .
C33 C32 C37 122.4(7) . .
O1 C32 C37 118.3(7) . .
C32 C33 C34 118.4(7) . .
C32 C33 C41 122.9(7) . .
C34 C33 C41 118.7(7) . .
C35 C34 C33 119.0(8) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C36 C35 C34 122.6(8) . .
C36 C35 I1 119.6(6) . .
C34 C35 I1 117.8(6) . .
C35 C36 C37 119.8(7) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C32 117.7(7) . .
C36 C37 C38 122.5(7) . .
C32 C37 C38 119.8(7) . .
C37 C38 C39 110.8(7) . .
C37 C38 C40 112.5(7) . .
C39 C38 C40 109.5(8) . .
C37 C38 H38 108.0 . .
C39 C38 H38 108.0 . .
C40 C38 H38 108.0 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C33 110.6(7) . .
C42 C41 C43 110.6(7) . .
C33 C41 C43 110.9(7) . .
C42 C41 H41 108.2 . .
C33 C41 H41 108.2 . .
C43 C41 H41 108.2 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 O10 H10 109.5 . .
O10 C44 H44A 109.5 . .
O10 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O10 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 O9 H9A 109.5 . .
O9 C46 H46A 109.5 . .
O9 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O9 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 O11 H11 109.5 . .
O11 C45 H45A 109.5 . .
O11 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O11 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
H12A O12 H12B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C35 2.107(8) .
I2 C24 2.080(9) .
Cu1 O6 1.947(5) .
Cu1 N2 1.954(6) .
Cu1 N3 2.046(7) .
Cu1 N1 2.055(7) .
Cu1 O2 2.149(5) .
Cu2 O8 1.943(5) 2_756
Cu2 O8 1.943(5) .
Cu2 N4 2.037(6) 2_756
Cu2 N4 2.037(6) .
P1 O3 1.500(6) .
P1 O2 1.508(6) .
P1 O4 1.583(6) .
P1 O1 1.616(6) .
P2 O7 1.509(6) .
P2 O8 1.518(5) .
P2 O6 1.544(5) .
P2 O5 1.621(5) .
O1 C32 1.405(9) .
O5 C21 1.416(9) .
N1 C1 1.324(11) .
N1 C5 1.361(10) .
N2 C10 1.334(10) .
N2 C6 1.341(10) .
N3 C11 1.347(10) .
N3 C15 1.349(10) .
N4 C19 1.332(11) .
N4 C20 1.343(10) .
C1 C2 1.389(11) .
C1 H1 0.9500 .
C1AA C27 1.528(12) .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
C2 C3 1.366(12) .
C2 H2 0.9500 .
C3 C4 1.409(12) .
C3 H3 0.9500 .
C4 C5 1.380(11) .
C4 H4 0.9500 .
C5 C6 1.485(10) .
C6 C7 1.392(11) .
C7 C8 1.397(11) .
C7 H7 0.9500 .
C8 C9 1.403(11) .
C8 C47 1.493(10) .
C9 C10 1.395(11) .
C9 H9 0.9500 .
C10 C11 1.491(10) .
C11 C12 1.397(11) .
C12 C13 1.401(11) .
C12 H12 0.9500 .
C13 C14 1.384(12) .
C13 H13 0.9500 .
C14 C15 1.384(12) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C47 C18 1.389(11) .
C47 C17 1.409(10) .
C17 C19 1.380(11) 1_665
C17 H17 0.9500 .
C18 C20 1.392(11) 1_665
C18 H18 0.9500 .
C19 C17 1.380(11) 1_445
C19 H19 0.9500 .
C20 C18 1.392(11) 1_445
C20 H20 0.9500 .
C21 C22 1.386(11) .
C21 C26 1.425(11) .
C22 C23 1.403(12) .
C22 C29 1.531(11) .
C23 C24 1.377(13) .
C23 H23 0.9500 .
C24 C25 1.408(12) .
C25 C26 1.382(12) .
C25 H25 0.9500 .
C26 C27 1.523(12) .
C27 C28 1.534(12) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.520(14) .
C29 C31 1.539(14) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.390(12) .
C32 C37 1.407(11) .
C33 C34 1.406(11) .
C33 C41 1.535(11) .
C34 C35 1.379(12) .
C34 H34 0.9500 .
C35 C36 1.374(13) .
C36 C37 1.401(12) .
C36 H36 0.9500 .
C37 C38 1.525(11) .
C38 C39 1.538(13) .
C38 C40 1.555(13) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.525(11) .
C41 C43 1.545(12) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O10 C44 1.439(12) .
O10 H10 0.8400 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O9 C46 1.418(13) .
O9 H9A 0.8400 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O11 C45 1.446(11) .
O11 H11 0.8400 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O12 H12A 0.8704 .
O12 H12B 0.8699 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O7 0.95 2.42 3.323(9) 158.9 .
C4 H4 O11 0.95 2.41 3.361(10) 174.2 2_766
C7 H7 O11 0.95 2.65 3.574(10) 164.4 2_766
C9 H9 O10 0.95 2.41 3.342(10) 168.6 1_655
C12 H12 O3 0.95 2.65 3.452(10) 141.9 1_655
C14 H14 I2 0.95 3.18 3.862(8) 130.2 2_755
C18 H18 O10 0.95 2.33 3.268(10) 170.4 1_655
O10 H10 O3 0.84 1.89 2.691(9) 158.4 .
O9 H9A O7 0.84 1.95 2.735(9) 154.1 .
C46 H46C O7 0.98 2.65 3.157(12) 112.4 .
O11 H11 O3 0.84 2.05 2.887(9) 176.1 .
O12 H12A O9 0.87 2.14 2.921(10) 149.8 2_656
O12 H12B O7 0.87 1.93 2.758(8) 158.2 .
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
_geom_torsion_site_symmetry_4
O3 P1 O1 C32 32.5(7) .
O2 P1 O1 C32 -97.2(6) .
O4 P1 O1 C32 148.0(6) .
O3 P1 O2 Cu1 143.6(4) .
O4 P1 O2 Cu1 18.2(5) .
O1 P1 O2 Cu1 -89.8(4) .
O7 P2 O5 C21 133.5(6) .
O8 P2 O5 C21 -105.0(6) .
O6 P2 O5 C21 12.5(6) .
O7 P2 O6 Cu1 95.6(5) .
O8 P2 O6 Cu1 -34.3(5) .
O5 P2 O6 Cu1 -148.6(4) .
O7 P2 O8 Cu2 14.3(6) .
O6 P2 O8 Cu2 144.0(4) .
O5 P2 O8 Cu2 -101.9(5) .
C5 N1 C1 C2 -0.1(12) .
Cu1 N1 C1 C2 -175.4(6) .
N1 C1 C2 C3 0.8(14) .
C1 C2 C3 C4 -1.7(14) .
C2 C3 C4 C5 1.9(13) .
C1 N1 C5 C4 0.2(11) .
Cu1 N1 C5 C4 176.3(6) .
C1 N1 C5 C6 179.1(7) .
Cu1 N1 C5 C6 -4.8(8) .
C3 C4 C5 N1 -1.2(12) .
C3 C4 C5 C6 -180.0(7) .
C10 N2 C6 C7 2.4(11) .
Cu1 N2 C6 C7 -170.3(6) .
C10 N2 C6 C5 -177.8(7) .
Cu1 N2 C6 C5 9.4(9) .
N1 C5 C6 N2 -2.6(10) .
C4 C5 C6 N2 176.3(7) .
N1 C5 C6 C7 177.1(7) .
C4 C5 C6 C7 -4.0(12) .
N2 C6 C7 C8 -2.9(11) .
C5 C6 C7 C8 177.4(7) .
C6 C7 C8 C9 1.4(11) .
C6 C7 C8 C47 178.7(7) .
C7 C8 C9 C10 0.6(11) .
C47 C8 C9 C10 -176.7(7) .
C6 N2 C10 C9 -0.4(11) .
Cu1 N2 C10 C9 172.2(5) .
C6 N2 C10 C11 -178.4(7) .
Cu1 N2 C10 C11 -5.8(8) .
C8 C9 C10 N2 -1.2(11) .
C8 C9 C10 C11 176.6(7) .
C15 N3 C11 C12 -2.9(11) .
Cu1 N3 C11 C12 178.3(6) .
C15 N3 C11 C10 173.9(7) .
Cu1 N3 C11 C10 -4.9(8) .
N2 C10 C11 N3 6.8(9) .
C9 C10 C11 N3 -171.1(7) .
N2 C10 C11 C12 -176.5(7) .
C9 C10 C11 C12 5.6(12) .
N3 C11 C12 C13 1.3(12) .
C10 C11 C12 C13 -175.1(7) .
C11 C12 C13 C14 1.8(12) .
C12 C13 C14 C15 -3.3(13) .
C11 N3 C15 C14 1.3(12) .
Cu1 N3 C15 C14 180.0(6) .
C13 C14 C15 N3 1.8(13) .
C7 C8 C47 C18 -166.2(8) .
C9 C8 C47 C18 11.1(11) .
C7 C8 C47 C17 13.1(11) .
C9 C8 C47 C17 -169.6(7) .
C18 C47 C17 C19 2.8(11) 1_665
C8 C47 C17 C19 -176.5(7) 1_665
C17 C47 C18 C20 -1.9(11) 1_665
C8 C47 C18 C20 177.5(7) 1_665
C20 N4 C19 C17 -1.4(12) 1_445
Cu2 N4 C19 C17 176.6(6) 1_445
C19 N4 C20 C18 2.4(12) 1_445
Cu2 N4 C20 C18 -175.5(6) 1_445
P2 O5 C21 C22 89.1(8) .
P2 O5 C21 C26 -94.0(7) .
O5 C21 C22 C23 179.6(6) .
C26 C21 C22 C23 3.1(11) .
O5 C21 C22 C29 0.0(11) .
C26 C21 C22 C29 -176.6(7) .
C21 C22 C23 C24 2.6(11) .
C29 C22 C23 C24 -177.8(8) .
C22 C23 C24 C25 -5.7(13) .
C22 C23 C24 I2 174.1(6) .
C23 C24 C25 C26 3.2(13) .
I2 C24 C25 C26 -176.7(6) .
C24 C25 C26 C21 2.2(11) .
C24 C25 C26 C27 -174.5(7) .
C22 C21 C26 C25 -5.5(11) .
O5 C21 C26 C25 177.8(6) .
C22 C21 C26 C27 171.3(7) .
O5 C21 C26 C27 -5.4(10) .
C25 C26 C27 C1AA 103.9(9) .
C21 C26 C27 C1AA -72.7(9) .
C25 C26 C27 C28 -19.5(11) .
C21 C26 C27 C28 163.9(7) .
C21 C22 C29 C30 115.3(11) .
C23 C22 C29 C30 -64.3(13) .
C21 C22 C29 C31 -118.6(10) .
C23 C22 C29 C31 61.8(12) .
P1 O1 C32 C33 89.5(8) .
P1 O1 C32 C37 -96.3(8) .
O1 C32 C33 C34 177.6(7) .
C37 C32 C33 C34 3.6(12) .
O1 C32 C33 C41 -1.5(11) .
C37 C32 C33 C41 -175.6(7) .
C32 C33 C34 C35 -1.1(12) .
C41 C33 C34 C35 178.1(7) .
C33 C34 C35 C36 -2.4(13) .
C33 C34 C35 I1 177.5(6) .
C34 C35 C36 C37 3.5(13) .
I1 C35 C36 C37 -176.4(6) .
C35 C36 C37 C32 -1.0(12) .
C35 C36 C37 C38 -178.6(8) .
C33 C32 C37 C36 -2.5(12) .
O1 C32 C37 C36 -176.6(7) .
C33 C32 C37 C38 175.1(7) .
O1 C32 C37 C38 1.0(11) .
C36 C37 C38 C39 104.6(10) .
C32 C37 C38 C39 -72.9(10) .
C36 C37 C38 C40 -18.4(12) .
C32 C37 C38 C40 164.1(8) .
C32 C33 C41 C42 -111.5(9) .
C34 C33 C41 C42 69.3(10) .
C32 C33 C41 C43 125.3(8) .
C34 C33 C41 C43 -53.9(10) .
