#------------------------------------------------------------------------------
#$Date: 2017-09-15 05:38:12 +0300 (Fri, 15 Sep 2017) $
#$Revision: 200914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044229.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_7044229
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 H122 Cl4 Cu3 N8 O24 P4'
_chemical_formula_weight         2204.29
_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                94.80(3)
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                111.01(3)
_cell_formula_units_Z            1
_cell_length_a                   10.260(2)
_cell_length_b                   14.003(3)
_cell_length_c                   19.176(4)
_cell_measurement_reflns_used    8791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.078
_cell_volume                     2503.5(11)
_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    diamond
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48382
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       needles
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0499
_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)+(0.0584P)²+1.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7374
_reflns_number_total             8791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02763j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2503.5(10)
_cod_database_code               7044229
_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   0.824
_shelx_estimated_absorpt_t_max   0.925
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
Cu1 Cu 0.53833(4) 0.28170(3) 0.35099(2) 0.01403(12) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.5000 0.01774(15) Uani 1 2 d S . P
P2 P 0.32745(8) 0.05482(7) 0.36235(4) 0.01338(19) Uani 1 1 d . . .
P1 P 0.30736(9) 0.34076(7) 0.24111(4) 0.0159(2) Uani 1 1 d . . .
Cl2 Cl 0.30750(10) -0.04921(9) -0.00126(5) 0.0371(3) Uani 1 1 d . . .
Cl1 Cl 0.41747(12) 0.69082(9) -0.00049(6) 0.0471(3) Uani 1 1 d . . .
O5 O 0.3790(2) 0.14901(17) 0.32345(11) 0.0169(5) Uani 1 1 d . . .
O1 O 0.4322(2) 0.37465(17) 0.30339(11) 0.0174(5) Uani 1 1 d . . .
O8 O 0.4544(2) 0.04128(18) 0.40764(11) 0.0181(5) Uani 1 1 d . . .
O7 O 0.2543(2) -0.04484(17) 0.29902(11) 0.0157(5) Uani 1 1 d . . .
O6 O 0.2133(2) 0.05505(18) 0.40141(12) 0.0204(5) Uani 1 1 d . . .
O4 O 0.3667(2) 0.35282(18) 0.16819(11) 0.0192(5) Uani 1 1 d . . .
O2 O 0.2279(2) 0.21965(19) 0.22900(12) 0.0240(6) Uani 1 1 d . . .
H2 H 0.2699 0.1946 0.2593 0.036 Uiso 1 1 calc R U .
O3 O 0.2023(2) 0.39148(19) 0.24289(12) 0.0230(6) Uani 1 1 d . . .
N2 N 0.7237(3) 0.3947(2) 0.38184(13) 0.0141(6) Uani 1 1 d . . .
N3 N 0.6291(3) 0.2679(2) 0.26517(13) 0.0150(6) Uani 1 1 d . . .
N4 N 1.3367(3) 0.8581(2) 0.47331(14) 0.0167(6) Uani 1 1 d . . .
O11 O 0.1562(3) 0.5679(2) 0.23940(13) 0.0340(7) Uani 1 1 d . . .
H11 H 0.1765 0.5149 0.2361 0.051 Uiso 1 1 calc R U .
O10 O 0.0708(3) 0.3195(2) 0.36109(14) 0.0293(6) Uani 1 1 d . . .
H10 H 0.1154 0.3445 0.3298 0.044 Uiso 1 1 calc R U .
N1 N 0.5261(3) 0.3310(2) 0.45246(13) 0.0162(6) Uani 1 1 d . . .
C6 C 0.7486(3) 0.4580(3) 0.44337(16) 0.0151(7) Uani 1 1 d . . .
C5 C 0.6368(3) 0.4208(3) 0.48525(16) 0.0158(7) Uani 1 1 d . . .
C11 C 0.7644(3) 0.3369(3) 0.27150(16) 0.0146(7) Uani 1 1 d . . .
O9 O -0.0728(3) -0.0430(3) 0.39512(18) 0.0478(8) Uani 1 1 d . . .
H9A H 0.0094 0.0023 0.3991 0.072 Uiso 1 1 calc R U .
C38 C 0.1630(3) -0.0322(3) 0.17839(16) 0.0160(7) Uani 1 1 d . . .
C4 C 0.6420(3) 0.4710(3) 0.55128(17) 0.0182(7) Uani 1 1 d . . .
H4 H 0.7201 0.5334 0.5728 0.022 Uiso 1 1 calc R U .
C35 C 0.3949(3) -0.0665(3) 0.13704(18) 0.0234(8) Uani 1 1 d . . .
H35 H 0.4704 -0.0806 0.1217 0.028 Uiso 1 1 calc R U .
C33 C 0.2711(3) -0.0448(3) 0.22838(16) 0.0157(7) Uani 1 1 d . . .
C22 C 0.5073(3) 0.5208(3) 0.14445(17) 0.0192(7) Uani 1 1 d . . .
C16 C 1.0995(3) 0.6692(3) 0.43782(16) 0.0146(7) Uani 1 1 d . . .
C39 C 0.0315(3) -0.0248(3) 0.20173(18) 0.0197(8) Uani 1 1 d . . .
H39 H 0.0639 0.0219 0.2489 0.024 Uiso 1 1 calc R U .
C7 C 0.8701(3) 0.5480(3) 0.46266(16) 0.0145(7) Uani 1 1 d . . .
H7 H 0.8859 0.5935 0.5056 0.017 Uiso 1 1 calc R U .
C1 C 0.4194(3) 0.2911(3) 0.48662(17) 0.0210(8) Uani 1 1 d . . .
H1 H 0.3415 0.2289 0.4644 0.025 Uiso 1 1 calc R U .
C9 C 0.9423(3) 0.5031(3) 0.35511(16) 0.0157(7) Uani 1 1 d . . .
H9 H 1.0081 0.5167 0.3243 0.019 Uiso 1 1 calc R U .
C34 C 0.3863(3) -0.0632(3) 0.20896(17) 0.0175(7) Uani 1 1 d . . .
C12 C 0.8418(3) 0.3356(3) 0.21925(17) 0.0197(8) Uani 1 1 d . . .
H12 H 0.9378 0.3831 0.2256 0.024 Uiso 1 1 calc R U .
C10 C 0.8165(3) 0.4145(3) 0.33804(16) 0.0148(7) Uani 1 1 d . . .
C15 C 0.5652(3) 0.1996(3) 0.20452(16) 0.0183(7) Uani 1 1 d . . .
H15 H 0.4692 0.1527 0.1993 0.022 Uiso 1 1 calc R U .
C8 C 0.9699(3) 0.5718(3) 0.41851(16) 0.0151(7) Uani 1 1 d . . .
C19 C 1.2555(3) 0.8219(3) 0.52083(17) 0.0210(8) Uani 1 1 d . . .
H19 H 1.2801 0.8617 0.5671 0.025 Uiso 1 1 calc R U .
C20 C 1.1388(3) 0.7302(3) 0.50559(17) 0.0179(7) Uani 1 1 d . . .
H20 H 1.0846 0.7081 0.5409 0.021 Uiso 1 1 calc R U .
C37 C 0.1784(3) -0.0327(3) 0.10815(17) 0.0207(8) Uani 1 1 d . . .
H37 H 0.1098 -0.0215 0.0733 0.025 Uiso 1 1 calc R U .
C42 C 0.4996(4) -0.0803(3) 0.26313(18) 0.0213(8) Uani 1 1 d . . .
H42 H 0.4750 -0.0723 0.3110 0.026 Uiso 1 1 calc R U .
C13 C 0.7763(4) 0.2633(3) 0.15713(18) 0.0215(8) Uani 1 1 d . . .
H13 H 0.8272 0.2603 0.1205 0.026 Uiso 1 1 calc R U .
C18 C 1.3021(4) 0.7987(3) 0.40937(17) 0.0208(8) Uani 1 1 d . . .
H18 H 1.3601 0.8221 0.3758 0.025 Uiso 1 1 calc R U .
C17 C 1.1867(3) 0.7053(3) 0.38942(17) 0.0208(8) Uani 1 1 d . . .
H17 H 1.1668 0.6662 0.3433 0.025 Uiso 1 1 calc R U .
C21 C 0.3786(3) 0.4338(3) 0.12964(17) 0.0190(7) Uani 1 1 d . . .
C30 C 0.6336(3) 0.5302(3) 0.20219(17) 0.0208(8) Uani 1 1 d . . .
H30 H 0.6091 0.4636 0.2220 0.025 Uiso 1 1 calc R U .
C14 C 0.6357(4) 0.1958(3) 0.14925(17) 0.0219(8) Uani 1 1 d . . .
H14 H 0.5881 0.1475 0.1065 0.026 Uiso 1 1 calc R U .
C3 C 0.5310(4) 0.4284(3) 0.58562(17) 0.0242(8) Uani 1 1 d . . .
H3 H 0.5319 0.4616 0.6311 0.029 Uiso 1 1 calc R U .
C36 C 0.2934(4) -0.0493(3) 0.08827(17) 0.0214(8) Uani 1 1 d . . .
C23 C 0.5170(4) 0.5996(3) 0.10319(18) 0.0238(8) Uani 1 1 d . . .
H23 H 0.6018 0.6603 0.1124 0.029 Uiso 1 1 calc R U .
C2 C 0.4197(4) 0.3380(3) 0.55355(19) 0.0277(9) Uani 1 1 d . . .
H2A H 0.3435 0.3077 0.5768 0.033 Uiso 1 1 calc R U .
C26 C 0.2645(4) 0.4222(3) 0.07289(17) 0.0226(8) Uani 1 1 d . . .
C31 C 0.7679(4) 0.5469(3) 0.17171(19) 0.0279(9) Uani 1 1 d . . .
H31A H 0.7496 0.4879 0.1351 0.042 Uiso 1 1 calc R U .
H31B H 0.8477 0.5531 0.2104 0.042 Uiso 1 1 calc R U .
H31C H 0.7920 0.6105 0.1503 0.042 Uiso 1 1 calc R U .
C40 C -0.0658(4) -0.1330(3) 0.2123(2) 0.0309(9) Uani 1 1 d . . .
H40A H -0.0974 -0.1803 0.1667 0.046 Uiso 1 1 calc R U .
H40B H -0.1492 -0.1286 0.2286 0.046 Uiso 1 1 calc R U .
H40C H -0.0126 -0.1590 0.2481 0.046 Uiso 1 1 calc R U .
C27 C 0.1326(4) 0.3213(3) 0.05565(18) 0.0274(9) Uani 1 1 d . . .
H27 H 0.1056 0.3032 0.1020 0.033 Uiso 1 1 calc R U .
C32 C 0.6638(4) 0.6172(3) 0.26362(19) 0.0290(9) Uani 1 1 d . . .
H32A H 0.6981 0.6841 0.2467 0.044 Uiso 1 1 calc R U .
H32B H 0.7369 0.6151 0.3030 0.044 Uiso 1 1 calc R U .
H32C H 0.5759 0.6081 0.2806 0.044 Uiso 1 1 calc R U .
C25 C 0.2791(4) 0.5017(3) 0.03282(18) 0.0269(9) Uani 1 1 d . . .
H25 H 0.2039 0.4959 -0.0058 0.032 Uiso 1 1 calc R U .
C24 C 0.4037(4) 0.5896(3) 0.04902(19) 0.0271(9) Uani 1 1 d . . .
C41 C -0.0521(4) 0.0190(3) 0.14853(19) 0.0267(9) Uani 1 1 d . . .
H41A H 0.0127 0.0850 0.1389 0.040 Uiso 1 1 calc R U .
H41B H -0.1279 0.0302 0.1689 0.040 Uiso 1 1 calc R U .
H41C H -0.0948 -0.0301 0.1037 0.040 Uiso 1 1 calc R U .
C29 C 0.0022(4) 0.3297(4) 0.0071(2) 0.0420(11) Uani 1 1 d . . .
H29A H -0.0189 0.3868 0.0290 0.063 Uiso 1 1 calc R U .
H29B H -0.0807 0.2647 0.0013 0.063 Uiso 1 1 calc R U .
H29C H 0.0235 0.3431 -0.0399 0.063 Uiso 1 1 calc R U .
C47 C 0.1392(5) 0.5994(4) 0.1714(2) 0.0402(11) Uani 1 1 d . . .
H47A H 0.0631 0.5430 0.1373 0.060 Uiso 1 1 calc R U .
H47B H 0.2289 0.6166 0.1548 0.060 Uiso 1 1 calc R U .
H47C H 0.1137 0.6604 0.1750 0.060 Uiso 1 1 calc R U .
C43 C 0.6486(4) 0.0021(4) 0.2687(2) 0.0438(12) Uani 1 1 d . . .
H43A H 0.6735 0.0015 0.2215 0.066 Uiso 1 1 calc R U .
H43B H 0.7186 -0.0130 0.3028 0.066 Uiso 1 1 calc R U .
H43C H 0.6494 0.0704 0.2852 0.066 Uiso 1 1 calc R U .
C28 C 0.1685(5) 0.2332(3) 0.0218(2) 0.0435(11) Uani 1 1 d . . .
H28A H 0.1953 0.2487 -0.0239 0.065 Uiso 1 1 calc R U .
H28B H 0.0848 0.1682 0.0134 0.065 Uiso 1 1 calc R U .
H28C H 0.2484 0.2264 0.0542 0.065 Uiso 1 1 calc R U .
C46 C 0.0186(5) 0.2099(3) 0.3464(3) 0.0496(12) Uani 1 1 d . . .
H46A H -0.0198 0.1869 0.2948 0.074 Uiso 1 1 calc R U .
H46B H -0.0573 0.1805 0.3724 0.074 Uiso 1 1 calc R U .
H46C H 0.0966 0.1865 0.3618 0.074 Uiso 1 1 calc R U .
C44 C 0.4986(6) -0.1893(4) 0.2494(3) 0.0520(13) Uani 1 1 d . . .
H44A H 0.4033 -0.2400 0.2492 0.078 Uiso 1 1 calc R U .
H44B H 0.5690 -0.1976 0.2873 0.078 Uiso 1 1 calc R U .
H44C H 0.5227 -0.2005 0.2029 0.078 Uiso 1 1 calc R U .
C45 C -0.0617(5) -0.1362(4) 0.4132(3) 0.0564(14) Uani 1 1 d . . .
H45A H -0.1430 -0.1954 0.3843 0.085 Uiso 1 1 calc R U .
H45B H -0.0621 -0.1382 0.4641 0.085 Uiso 1 1 calc R U .
H45C H 0.0275 -0.1395 0.4036 0.085 Uiso 1 1 calc R U .
O12 O 0.6782(3) -0.0647(2) 0.45537(14) 0.0349(7) Uani 1 1 d G . .
H12A H 0.7140 -0.0640 0.5000 0.052 Uiso 1 1 d G U .
H12B H 0.7463 -0.0478 0.4317 0.052 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'
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'
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
O5 Cu1 N2 166.76(10) . .
O5 Cu1 N1 103.45(11) . .
N2 Cu1 N1 79.86(11) . .
O5 Cu1 N3 96.10(10) . .
N2 Cu1 N3 79.04(11) . .
N1 Cu1 N3 158.36(10) . .
O5 Cu1 O1 97.63(9) . .
N2 Cu1 O1 94.98(10) . .
N1 Cu1 O1 93.04(10) . .
N3 Cu1 O1 93.49(10) . .
O8 Cu2 O8 180.00(13) . 2_656
O8 Cu2 N4 86.30(11) . 2_766
O8 Cu2 N4 93.70(11) 2_656 2_766
O8 Cu2 N4 93.70(11) . 1_445
O8 Cu2 N4 86.30(11) 2_656 1_445
N4 Cu2 N4 180.00(13) 2_766 1_445
O6 P2 O8 114.42(13) . .
O6 P2 O5 113.50(14) . .
O8 P2 O5 110.24(13) . .
O6 P2 O7 106.20(12) . .
O8 P2 O7 106.64(13) . .
O5 P2 O7 105.07(12) . .
O3 P1 O1 116.81(13) . .
O3 P1 O2 109.93(14) . .
O1 P1 O2 110.26(14) . .
O3 P1 O4 110.65(13) . .
O1 P1 O4 108.63(13) . .
O2 P1 O4 99.12(13) . .
P2 O5 Cu1 132.28(13) . .
P1 O1 Cu1 127.54(14) . .
P2 O8 Cu2 137.30(14) . .
C33 O7 P2 125.2(2) . .
C21 O4 P1 125.3(2) . .
P1 O2 H2 109.5 . .
C6 N2 C10 121.7(3) . .
C6 N2 Cu1 118.2(2) . .
C10 N2 Cu1 119.7(2) . .
C15 N3 C11 119.0(3) . .
C15 N3 Cu1 125.8(2) . .
C11 N3 Cu1 115.2(2) . .
C18 N4 C19 117.0(3) . .
C18 N4 Cu2 123.4(2) . 1_665
C19 N4 Cu2 119.5(2) . 1_665
C47 O11 H11 109.5 . .
C46 O10 H10 109.5 . .
C1 N1 C5 118.0(3) . .
C1 N1 Cu1 128.1(2) . .
C5 N1 Cu1 113.6(2) . .
N2 C6 C7 120.5(3) . .
N2 C6 C5 113.5(3) . .
C7 C6 C5 126.1(3) . .
N1 C5 C4 122.4(3) . .
N1 C5 C6 113.7(3) . .
C4 C5 C6 123.8(3) . .
N3 C11 C12 122.2(3) . .
N3 C11 C10 113.3(3) . .
C12 C11 C10 124.5(3) . .
C45 O9 H9A 109.5 . .
C37 C38 C33 117.4(3) . .
C37 C38 C39 122.5(3) . .
C33 C38 C39 120.1(3) . .
C5 C4 C3 118.6(3) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C36 C35 C34 119.8(3) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
O7 C33 C34 120.1(3) . .
O7 C33 C38 116.9(3) . .
C34 C33 C38 122.9(3) . .
C23 C22 C21 117.7(3) . .
C23 C22 C30 120.1(3) . .
C21 C22 C30 122.2(3) . .
C17 C16 C20 116.7(3) . .
C17 C16 C8 122.0(3) . .
C20 C16 C8 121.3(3) . .
C38 C39 C41 113.0(3) . .
C38 C39 C40 108.9(3) . .
C41 C39 C40 110.1(3) . .
C38 C39 H39 108.2 . .
C41 C39 H39 108.2 . .
C40 C39 H39 108.2 . .
C6 C7 C8 119.7(3) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
N1 C1 C2 122.0(3) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C10 C9 C8 119.0(3) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C35 C34 C33 117.8(3) . .
C35 C34 C42 119.9(3) . .
C33 C34 C42 122.3(3) . .
C11 C12 C13 118.6(3) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
N2 C10 C9 120.6(3) . .
N2 C10 C11 112.5(3) . .
C9 C10 C11 126.8(3) . .
N3 C15 C14 121.7(3) . .
N3 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C7 C8 C9 118.5(3) . .
C7 C8 C16 120.3(3) . .
C9 C8 C16 121.1(3) . .
N4 C19 C20 123.1(3) . .
N4 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C19 C20 C16 120.0(3) . .
C19 C20 H20 120.0 . .
C16 C20 H20 120.0 . .
C38 C37 C36 120.3(3) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C34 C42 C44 112.7(3) . .
C34 C42 C43 112.1(3) . .
C44 C42 C43 111.6(3) . .
C34 C42 H42 106.7 . .
C44 C42 H42 106.7 . .
C43 C42 H42 106.7 . .
C14 C13 C12 119.2(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
N4 C18 C17 123.8(3) . .
N4 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
C18 C17 C16 119.3(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
O4 C21 C22 119.3(3) . .
O4 C21 C26 118.4(3) . .
C22 C21 C26 122.1(3) . .
C22 C30 C32 111.4(3) . .
C22 C30 C31 111.4(3) . .
C32 C30 C31 110.2(3) . .
C22 C30 H30 107.9 . .
C32 C30 H30 107.9 . .
C31 C30 H30 107.9 . .
C13 C14 C15 119.2(3) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C2 C3 C4 119.6(3) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C35 C36 C37 121.8(3) . .
C35 C36 Cl2 119.8(3) . .
C37 C36 Cl2 118.4(3) . .
C24 C23 C22 120.1(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C3 C2 C1 119.4(3) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C25 C26 C21 118.2(3) . .
C25 C26 C27 122.4(3) . .
C21 C26 C27 119.3(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C26 C27 C28 110.2(3) . .
C26 C27 C29 113.4(3) . .
C28 C27 C29 110.3(3) . .
C26 C27 H27 107.6 . .
C28 C27 H27 107.6 . .
C29 C27 H27 107.6 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C25 C24 119.9(3) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C23 C24 C25 121.8(4) . .
C23 C24 Cl1 119.1(3) . .
C25 C24 Cl1 119.1(3) . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O11 C47 H47A 109.5 . .
O11 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O11 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
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 . .
O10 C46 H46A 109.5 . .
O10 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O10 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O9 C45 H45A 109.5 . .
O9 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O9 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
Cu1 O5 1.941(2) .
Cu1 N2 1.943(3) .
Cu1 N1 2.049(3) .
Cu1 N3 2.051(3) .
Cu1 O1 2.143(2) .
Cu2 O8 1.943(2) .
Cu2 O8 1.943(2) 2_656
Cu2 N4 2.042(3) 2_766
Cu2 N4 2.042(3) 1_445
P2 O6 1.494(2) .
P2 O8 1.520(2) .
P2 O5 1.541(2) .
P2 O7 1.626(2) .
P1 O3 1.492(2) .
P1 O1 1.498(2) .
P1 O2 1.573(3) .
P1 O4 1.615(2) .
Cl2 C36 1.747(3) .
Cl1 C24 1.748(4) .
O7 C33 1.394(4) .
O4 C21 1.385(4) .
O2 H2 0.8400 .
N2 C6 1.343(4) .
N2 C10 1.345(4) .
N3 C15 1.343(4) .
N3 C11 1.355(4) .
N4 C18 1.339(4) .
N4 C19 1.346(4) .
N4 Cu2 2.042(3) 1_665
O11 C47 1.414(5) .
O11 H11 0.8400 .
O10 C46 1.417(5) .
O10 H10 0.8400 .
N1 C1 1.343(4) .
N1 C5 1.367(4) .
C6 C7 1.385(4) .
C6 C5 1.478(4) .
C5 C4 1.379(4) .
C11 C12 1.383(4) .
C11 C10 1.489(4) .
O9 C45 1.416(5) .
O9 H9A 0.8400 .
C38 C37 1.382(5) .
C38 C33 1.411(4) .
C38 C39 1.526(4) .
C4 C3 1.385(5) .
C4 H4 0.9500 .
C35 C36 1.381(5) .
C35 C34 1.395(5) .
C35 H35 0.9500 .
C33 C34 1.397(4) .
C22 C23 1.396(5) .
C22 C21 1.404(5) .
C22 C30 1.513(5) .
C16 C17 1.397(5) .
C16 C20 1.404(4) .
C16 C8 1.488(4) .
C39 C41 1.530(5) .
C39 C40 1.538(5) .
C39 H39 1.0000 .
C7 C8 1.404(4) .
C7 H7 0.9500 .
C1 C2 1.391(5) .
C1 H1 0.9500 .
C9 C10 1.397(4) .
C9 C8 1.406(4) .
C9 H9 0.9500 .
C34 C42 1.523(5) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C15 C14 1.388(5) .
C15 H15 0.9500 .
C19 C20 1.372(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C37 C36 1.388(5) .
C37 H37 0.9500 .
C42 C44 1.524(5) .
C42 C43 1.529(5) .
C42 H42 1.0000 .
C13 C14 1.386(5) .
C13 H13 0.9500 .
C18 C17 1.382(5) .
C18 H18 0.9500 .
C17 H17 0.9500 .
C21 C26 1.409(5) .
C30 C32 1.528(5) .
C30 C31 1.536(5) .
C30 H30 1.0000 .
C14 H14 0.9500 .
C3 C2 1.371(5) .
C3 H3 0.9500 .
C23 C24 1.379(5) .
C23 H23 0.9500 .
C2 H2A 0.9500 .
C26 C25 1.383(5) .
C26 C27 1.528(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C27 C28 1.534(6) .
C27 C29 1.543(5) .
C27 H27 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C25 C24 1.385(5) .
C25 H25 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O12 H12A 0.8699 .
O12 H12B 0.8695 .
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
O2 H2 O5 0.84 1.83 2.667(3) 174.0 .
O11 H11 O3 0.84 1.85 2.680(4) 168.9 .
O10 H10 O3 0.84 2.07 2.900(4) 172.3 .
O9 H9A O6 0.84 1.94 2.735(4) 156.4 .
C4 H4 O10 0.95 2.43 3.379(4) 172.6 2_666
C7 H7 O10 0.95 2.63 3.562(4) 166.2 2_666
C1 H1 O6 0.95 2.41 3.314(4) 159.7 .
C9 H9 O11 0.95 2.39 3.335(4) 171.1 1_655
C12 H12 O3 0.95 2.64 3.434(4) 141.9 1_655
C20 H20 O10 0.95 2.63 3.568(4) 169.2 2_666
C17 H17 O11 0.95 2.29 3.228(4) 169.8 1_655
C14 H14 Cl2 0.95 2.90 3.613(3) 132.2 2_655
C46 H46C O6 0.98 2.63 3.547(6) 156.3 .
O12 H12A O6 0.87 1.89 2.756(3) 175.9 2_656
O12 H12B O9 0.87 2.07 2.907(4) 160.2 1_655
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_1
O6 P2 O5 Cu1 95.13(19) .
O8 P2 O5 Cu1 -34.7(2) .
O7 P2 O5 Cu1 -149.27(16) .
O3 P1 O1 Cu1 145.28(15) .
O2 P1 O1 Cu1 18.9(2) .
O4 P1 O1 Cu1 -88.76(18) .
O6 P2 O8 Cu2 13.5(3) .
O5 P2 O8 Cu2 142.83(19) .
O7 P2 O8 Cu2 -103.6(2) .
O6 P2 O7 C33 135.8(2) .
O8 P2 O7 C33 -101.8(2) .
O5 P2 O7 C33 15.3(3) .
O3 P1 O4 C21 28.9(3) .
O1 P1 O4 C21 -100.6(3) .
O2 P1 O4 C21 144.3(3) .
C10 N2 C6 C7 1.8(5) .
Cu1 N2 C6 C7 -170.7(2) .
C10 N2 C6 C5 -177.8(3) .
Cu1 N2 C6 C5 9.7(4) .
C1 N1 C5 C4 -0.2(5) .
Cu1 N1 C5 C4 174.6(3) .
C1 N1 C5 C6 179.8(3) .
Cu1 N1 C5 C6 -5.4(3) .
N2 C6 C5 N1 -2.3(4) .
C7 C6 C5 N1 178.1(3) .
N2 C6 C5 C4 177.6(3) .
C7 C6 C5 C4 -1.9(5) .
C15 N3 C11 C12 -3.7(5) .
Cu1 N3 C11 C12 177.9(3) .
C15 N3 C11 C10 174.2(3) .
Cu1 N3 C11 C10 -4.2(3) .
N1 C5 C4 C3 0.2(5) .
C6 C5 C4 C3 -179.8(3) .
P2 O7 C33 C34 87.0(4) .
P2 O7 C33 C38 -96.9(3) .
C37 C38 C33 O7 -179.7(3) .
C39 C38 C33 O7 -3.1(4) .
C37 C38 C33 C34 -3.7(5) .
C39 C38 C33 C34 172.9(3) .
C37 C38 C39 C41 -20.1(5) .
C33 C38 C39 C41 163.5(3) .
C37 C38 C39 C40 102.6(4) .
C33 C38 C39 C40 -73.8(4) .
N2 C6 C7 C8 -1.7(5) .
C5 C6 C7 C8 177.8(3) .
C5 N1 C1 C2 -0.3(5) .
Cu1 N1 C1 C2 -174.3(3) .
C36 C35 C34 C33 1.6(5) .
C36 C35 C34 C42 -178.9(3) .
O7 C33 C34 C35 177.5(3) .
C38 C33 C34 C35 1.6(5) .
O7 C33 C34 C42 -2.1(5) .
C38 C33 C34 C42 -177.9(3) .
N3 C11 C12 C13 2.4(5) .
C10 C11 C12 C13 -175.3(3) .
C6 N2 C10 C9 -0.7(5) .
Cu1 N2 C10 C9 171.7(2) .
C6 N2 C10 C11 -177.4(3) .
Cu1 N2 C10 C11 -5.0(4) .
C8 C9 C10 N2 -0.5(5) .
C8 C9 C10 C11 175.7(3) .
N3 C11 C10 N2 5.8(4) .
C12 C11 C10 N2 -176.3(3) .
N3 C11 C10 C9 -170.6(3) .
C12 C11 C10 C9 7.2(5) .
C11 N3 C15 C14 2.0(5) .
Cu1 N3 C15 C14 -179.7(3) .
C6 C7 C8 C9 0.5(5) .
C6 C7 C8 C16 178.8(3) .
C10 C9 C8 C7 0.6(5) .
C10 C9 C8 C16 -177.7(3) .
C17 C16 C8 C7 -167.6(3) .
C20 C16 C8 C7 11.3(5) .
C17 C16 C8 C9 10.6(5) .
C20 C16 C8 C9 -170.4(3) .
C18 N4 C19 C20 -2.1(5) .
Cu2 N4 C19 C20 176.1(3) 1_665
N4 C19 C20 C16 0.2(5) .
C17 C16 C20 C19 1.8(5) .
C8 C16 C20 C19 -177.3(3) .
C33 C38 C37 C36 2.6(5) .
C39 C38 C37 C36 -173.9(3) .
C35 C34 C42 C44 -65.2(5) .
C33 C34 C42 C44 114.4(4) .
C35 C34 C42 C43 61.7(4) .
C33 C34 C42 C43 -118.8(4) .
C11 C12 C13 C14 0.6(5) .
C19 N4 C18 C17 2.0(5) .
Cu2 N4 C18 C17 -176.1(3) 1_665
N4 C18 C17 C16 0.0(5) .
C20 C16 C17 C18 -1.9(5) .
C8 C16 C17 C18 177.1(3) .
P1 O4 C21 C22 91.7(3) .
P1 O4 C21 C26 -93.3(3) .
C23 C22 C21 O4 178.2(3) .
C30 C22 C21 O4 -1.0(5) .
C23 C22 C21 C26 3.4(5) .
C30 C22 C21 C26 -175.8(3) .
C23 C22 C30 C32 67.4(4) .
C21 C22 C30 C32 -113.5(4) .
C23 C22 C30 C31 -56.2(4) .
C21 C22 C30 C31 123.0(3) .
C12 C13 C14 C15 -2.1(5) .
N3 C15 C14 C13 0.8(5) .
C5 C4 C3 C2 0.2(5) .
C34 C35 C36 C37 -2.6(6) .
C34 C35 C36 Cl2 177.9(3) .
C38 C37 C36 C35 0.5(6) .
C38 C37 C36 Cl2 179.9(3) .
C21 C22 C23 C24 -1.3(5) .
C30 C22 C23 C24 177.9(3) .
C4 C3 C2 C1 -0.6(6) .
N1 C1 C2 C3 0.7(6) .
O4 C21 C26 C25 -177.6(3) .
C22 C21 C26 C25 -2.7(5) .
O4 C21 C26 C27 -0.2(5) .
C22 C21 C26 C27 174.7(3) .
C25 C26 C27 C28 106.0(4) .
C21 C26 C27 C28 -71.3(4) .
C25 C26 C27 C29 -18.2(5) .
C21 C26 C27 C29 164.6(3) .
C21 C26 C25 C24 0.0(5) .
C27 C26 C25 C24 -177.3(3) .
C22 C23 C24 C25 -1.3(5) .
C22 C23 C24 Cl1 178.6(3) .
C26 C25 C24 C23 2.0(6) .
C26 C25 C24 Cl1 -178.0(3) .
