#------------------------------------------------------------------------------
#$Date: 2017-09-15 05:38:12 +0300 (Fri, 15 Sep 2017) $
#$Revision: 200914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044228.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_7044228
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 Br4 Cu3 N8 O24 P4'
_chemical_formula_weight         2382.13
_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                95.074(8)
_cell_angle_beta                 99.545(6)
_cell_angle_gamma                111.150(18)
_cell_formula_units_Z            1
_cell_length_a                   10.270(5)
_cell_length_b                   13.932(7)
_cell_length_c                   19.316(7)
_cell_measurement_reflns_used    6009
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.46
_cell_measurement_theta_min      6.706
_cell_volume                     2509(2)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32762
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        59.993
_diffrn_reflns_theta_max         59.993
_diffrn_reflns_theta_min         6.706
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       needle
_exptl_crystal_F_000             1221
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             7359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02763j2.cif
_cod_data_source_block           4
_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_database_code               7044228
_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   0.700
_shelx_estimated_absorpt_t_max   0.831
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
C1 C 0.5821(5) 0.7080(4) 0.5136(2) 0.0303(11) Uani 1 1 d . . .
H1 H 0.6609 0.7701 0.5359 0.036 Uiso 1 1 calc R U .
C2 C 0.5808(6) 0.6616(4) 0.4475(2) 0.0361(11) Uani 1 1 d . . .
H2A H 0.6574 0.6921 0.4246 0.043 Uiso 1 1 calc R U .
C3 C 0.4686(5) 0.5710(4) 0.4146(2) 0.0333(11) Uani 1 1 d . . .
H3 H 0.4668 0.5380 0.3691 0.040 Uiso 1 1 calc R U .
C4 C 0.3578(5) 0.5288(3) 0.4493(2) 0.0297(11) Uani 1 1 d . . .
H4 H 0.2786 0.4664 0.4279 0.036 Uiso 1 1 calc R U .
C5 C 0.3645(5) 0.5785(3) 0.5150(2) 0.0245(10) Uani 1 1 d . . .
C6 C 0.2523(5) 0.5425(3) 0.5560(2) 0.0246(10) Uani 1 1 d . . .
C7 C 0.1306(5) 0.4526(3) 0.5372(2) 0.0260(10) Uani 1 1 d . . .
H7 H 0.1137 0.4066 0.4945 0.031 Uiso 1 1 calc R U .
C8 C 0.0329(5) 0.4299(3) 0.5810(2) 0.0244(10) Uani 1 1 d . . .
C9 C 0.0602(5) 0.4999(3) 0.6435(2) 0.0272(10) Uani 1 1 d . . .
H9 H -0.0065 0.4872 0.6737 0.033 Uiso 1 1 calc R U .
C10 C 0.1854(5) 0.5878(3) 0.6605(2) 0.0241(10) Uani 1 1 d . . .
C11 C 0.2384(5) 0.6662(3) 0.7261(2) 0.0248(10) Uani 1 1 d . . .
C12 C 0.1622(5) 0.6686(4) 0.7785(2) 0.0290(10) Uani 1 1 d . . .
H12 H 0.0663 0.6207 0.7725 0.035 Uiso 1 1 calc R U .
C13 C 0.2267(5) 0.7408(3) 0.8393(2) 0.0291(10) Uani 1 1 d . . .
H13 H 0.1751 0.7448 0.8752 0.035 Uiso 1 1 calc R U .
C14 C 0.3658(5) 0.8070(4) 0.8474(2) 0.0334(11) Uani 1 1 d . . .
H14 H 0.4136 0.8555 0.8900 0.040 Uiso 1 1 calc R U .
C15 C 0.4362(5) 0.8022(3) 0.7928(2) 0.0302(10) Uani 1 1 d . . .
H15 H 0.5329 0.8484 0.7985 0.036 Uiso 1 1 calc R U .
C16 C -0.0987(5) 0.3322(3) 0.5618(2) 0.0249(10) Uani 1 1 d . . .
C17 C -0.1390(5) 0.2711(3) 0.4949(2) 0.0271(10) Uani 1 1 d . . .
H17 H -0.0848 0.2933 0.4598 0.032 Uiso 1 1 calc R U .
C18 C -0.2559(5) 0.1795(4) 0.4794(2) 0.0325(11) Uani 1 1 d . . .
H18 H -0.2817 0.1399 0.4331 0.039 Uiso 1 1 calc R U .
C19 C -0.3016(5) 0.2025(3) 0.5896(2) 0.0316(11) Uani 1 1 d . . .
H19 H -0.3600 0.1796 0.6229 0.038 Uiso 1 1 calc R U .
C20 C -0.1853(5) 0.2962(3) 0.6092(2) 0.0306(11) Uani 1 1 d . . .
H20 H -0.1651 0.3357 0.6551 0.037 Uiso 1 1 calc R U .
C21 C 0.6224(5) 0.5688(3) 0.8684(2) 0.0267(10) Uani 1 1 d . . .
C22 C 0.7365(5) 0.5801(3) 0.9246(2) 0.0303(11) Uani 1 1 d . . .
C23 C 0.7196(5) 0.4996(4) 0.9636(2) 0.0364(12) Uani 1 1 d . . .
H23 H 0.7944 0.5046 1.0017 0.044 Uiso 1 1 calc R U .
C24 C 0.5946(5) 0.4119(4) 0.9474(2) 0.0348(12) Uani 1 1 d . . .
C25 C 0.4824(5) 0.4030(4) 0.8940(2) 0.0344(11) Uani 1 1 d . . .
H25 H 0.3967 0.3425 0.8845 0.041 Uiso 1 1 calc R U .
C26 C 0.4944(5) 0.4832(3) 0.8535(2) 0.0272(10) Uani 1 1 d . . .
C27 C 0.8694(5) 0.6789(4) 0.9427(2) 0.0378(12) Uani 1 1 d . . .
H27 H 0.8978 0.6968 0.8969 0.045 Uiso 1 1 calc R U .
C28 C 0.8378(6) 0.7698(4) 0.9765(3) 0.0510(14) Uani 1 1 d . . .
H28A H 0.7590 0.7778 0.9446 0.076 Uiso 1 1 calc R U .
H28B H 0.9231 0.8342 0.9846 0.076 Uiso 1 1 calc R U .
H28C H 0.8110 0.7553 1.0220 0.076 Uiso 1 1 calc R U .
C29 C 0.9972(6) 0.6682(5) 0.9904(3) 0.0553(15) Uani 1 1 d . . .
H29A H 0.9761 0.6567 1.0373 0.083 Uiso 1 1 calc R U .
H29B H 1.0821 0.7323 0.9955 0.083 Uiso 1 1 calc R U .
H29C H 1.0149 0.6090 0.9688 0.083 Uiso 1 1 calc R U .
C30 C 0.3670(5) 0.4742(3) 0.7964(2) 0.0303(11) Uani 1 1 d . . .
H30 H 0.3917 0.5416 0.7773 0.036 Uiso 1 1 calc R U .
C31 C 0.3384(6) 0.3878(4) 0.7349(2) 0.0400(12) Uani 1 1 d . . .
H31A H 0.4274 0.3971 0.7190 0.060 Uiso 1 1 calc R U .
H31B H 0.2672 0.3908 0.6955 0.060 Uiso 1 1 calc R U .
H31C H 0.3024 0.3200 0.7508 0.060 Uiso 1 1 calc R U .
C32 C 0.2355(5) 0.4578(4) 0.8272(2) 0.0355(11) Uani 1 1 d . . .
H32A H 0.2086 0.3920 0.8462 0.053 Uiso 1 1 calc R U .
H32B H 0.1565 0.4552 0.7898 0.053 Uiso 1 1 calc R U .
H32C H 0.2563 0.5156 0.8656 0.053 Uiso 1 1 calc R U .
C33 C 0.7329(5) 1.0473(3) 0.7690(2) 0.0274(10) Uani 1 1 d . . .
C34 C 0.6184(5) 1.0659(3) 0.7894(2) 0.0273(10) Uani 1 1 d . . .
C35 C 0.6126(5) 1.0673(3) 0.8608(2) 0.0307(11) Uani 1 1 d . . .
H35 H 0.5387 1.0817 0.8776 0.037 Uiso 1 1 calc R U .
C36 C 0.7140(5) 1.0478(4) 0.9072(2) 0.0332(11) Uani 1 1 d . . .
C37 C 0.8277(5) 1.0328(3) 0.8867(2) 0.0310(11) Uani 1 1 d . . .
H37 H 0.8969 1.0214 0.9205 0.037 Uiso 1 1 calc R U .
C38 C 0.8417(5) 1.0341(3) 0.8162(2) 0.0273(10) Uani 1 1 d . . .
C39 C 0.5053(5) 1.0837(3) 0.7367(2) 0.0317(11) Uani 1 1 d . . .
H39 H 0.5297 1.0773 0.6890 0.038 Uiso 1 1 calc R U .
C40 C 0.5080(9) 1.1923(5) 0.7533(4) 0.083(2) Uani 1 1 d . . .
H40A H 0.4882 1.2026 0.8007 0.124 Uiso 1 1 calc R U .
H40B H 0.4352 1.2016 0.7178 0.124 Uiso 1 1 calc R U .
H40C H 0.6025 1.2435 0.7521 0.124 Uiso 1 1 calc R U .
C41 C 0.3584(6) 1.0027(5) 0.7309(3) 0.0604(17) Uani 1 1 d . . .
H41A H 0.3581 0.9334 0.7163 0.091 Uiso 1 1 calc R U .
H41B H 0.2899 1.0164 0.6955 0.091 Uiso 1 1 calc R U .
H41C H 0.3315 1.0055 0.7772 0.091 Uiso 1 1 calc R U .
C42 C 0.9715(5) 1.0292(3) 0.7922(2) 0.0299(10) Uani 1 1 d . . .
H42 H 0.9387 0.9827 0.7451 0.036 Uiso 1 1 calc R U .
C43 C 1.0667(5) 1.1370(4) 0.7822(3) 0.0423(13) Uani 1 1 d . . .
H43A H 1.0134 1.1626 0.7466 0.063 Uiso 1 1 calc R U .
H43B H 1.1505 1.1332 0.7659 0.063 Uiso 1 1 calc R U .
H43C H 1.0978 1.1847 0.8275 0.063 Uiso 1 1 calc R U .
C44 C 1.0578(5) 0.9849(4) 0.8436(2) 0.0379(12) Uani 1 1 d . . .
H44A H 1.0979 1.0323 0.8891 0.057 Uiso 1 1 calc R U .
H44B H 1.1355 0.9775 0.8231 0.057 Uiso 1 1 calc R U .
H44C H 0.9950 0.9164 0.8513 0.057 Uiso 1 1 calc R U .
C45 C 1.0639(7) 1.1362(5) 0.5848(4) 0.072(2) Uani 1 1 d . . .
H45A H 1.0730 1.1395 0.5353 0.107 Uiso 1 1 calc R U .
H45B H 1.1412 1.1959 0.6160 0.107 Uiso 1 1 calc R U .
H45C H 0.9716 1.1381 0.5901 0.107 Uiso 1 1 calc R U .
C46 C 0.8678(7) 0.4045(5) 0.8278(3) 0.0552(15) Uani 1 1 d . . .
H46A H 0.8956 0.3442 0.8245 0.083 Uiso 1 1 calc R U .
H46B H 0.7775 0.3856 0.8439 0.083 Uiso 1 1 calc R U .
H46C H 0.9423 0.4623 0.8618 0.083 Uiso 1 1 calc R U .
C47 C 0.9820(8) 0.7912(4) 0.6523(3) 0.0654(18) Uani 1 1 d . . .
H47A H 1.0348 0.8202 0.6162 0.098 Uiso 1 1 calc R U .
H47B H 1.0458 0.8160 0.6994 0.098 Uiso 1 1 calc R U .
H47C H 0.9017 0.8136 0.6512 0.098 Uiso 1 1 calc R U .
Br1 Br 0.57474(7) 0.29951(5) 0.99939(3) 0.0542(2) Uani 1 1 d . . .
Br2 Br 0.69999(6) 1.04194(4) 1.00398(2) 0.04499(19) Uani 1 1 d . . .
Cu1 Cu 0.46438(7) 0.71912(5) 0.64825(3) 0.02514(19) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.0000 0.5000 0.0294(2) Uani 1 2 d S . P
N1 N 0.4758(4) 0.6682(3) 0.54748(17) 0.0257(8) Uani 1 1 d . . .
N2 N 0.2785(4) 0.6061(3) 0.61755(17) 0.0246(8) Uani 1 1 d . . .
N3 N 0.3732(4) 0.7354(3) 0.73298(17) 0.0245(8) Uani 1 1 d . . .
N4 N -0.3357(4) 0.1430(3) 0.52664(18) 0.0285(9) Uani 1 1 d . . .
O1 O 0.5693(3) 0.6266(2) 0.69643(15) 0.0297(7) Uani 1 1 d . . .
O2 O 0.7739(3) 0.7826(2) 0.76904(16) 0.0344(8) Uani 1 1 d . . .
H2 H 0.7309 0.8074 0.7393 0.052 Uiso 1 1 calc R U .
O3 O 0.7990(3) 0.6099(2) 0.75561(16) 0.0342(7) Uani 1 1 d . . .
O4 O 0.6381(3) 0.6508(2) 0.83063(14) 0.0286(7) Uani 1 1 d . . .
O5 O 0.6246(3) 0.8529(2) 0.67499(14) 0.0275(7) Uani 1 1 d . . .
O6 O 0.7860(3) 0.9461(2) 0.59646(15) 0.0303(7) Uani 1 1 d . . .
O7 O 0.7463(3) 1.0476(2) 0.69795(14) 0.0264(7) Uani 1 1 d . . .
O8 O 0.5460(3) 0.9588(2) 0.59175(14) 0.0285(7) Uani 1 1 d . . .
O9 O 0.3233(4) 1.0649(3) 0.54449(18) 0.0496(9) Uani 1 1 d . . .
H9A H 0.2747 1.0217 0.5709 0.074 Uiso 1 1 d R U .
H9B H 0.2614 1.0691 0.5079 0.074 Uiso 1 1 d R U .
O10 O 0.8504(4) 0.4353(3) 0.76024(17) 0.0452(9) Uani 1 1 d . . .
H10 H 0.8304 0.4887 0.7635 0.068 Uiso 1 1 calc R U .
O11 O 0.9295(4) 0.6808(3) 0.63791(17) 0.0409(8) Uani 1 1 d . . .
H11 H 0.8875 0.6560 0.6699 0.061 Uiso 1 1 calc R U .
O12 O 1.0726(4) 1.0427(3) 0.6037(2) 0.0605(11) Uani 1 1 d . . .
H12A H 0.9942 1.0048 0.6122 0.091 Uiso 1 1 calc R U .
P1 P 0.69450(13) 0.66141(9) 0.75773(6) 0.0268(3) Uani 1 1 d . . .
P2 P 0.67367(12) 0.94650(8) 0.63608(5) 0.0239(3) 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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N1 C1 C2 122.0(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 120.0(5) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C2 C3 C4 118.6(4) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.3(4) . .
N1 C5 C6 113.9(3) . .
C4 C5 C6 123.7(4) . .
N2 C6 C7 120.3(4) . .
N2 C6 C5 113.4(4) . .
C7 C6 C5 126.3(4) . .
C6 C7 C8 119.6(4) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C7 C8 C9 118.9(4) . .
C7 C8 C16 120.3(4) . .
C9 C8 C16 120.8(4) . .
C10 C9 C8 119.0(4) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 120.4(4) . .
N2 C10 C11 112.4(4) . .
C9 C10 C11 127.1(4) . .
N3 C11 C12 121.1(4) . .
N3 C11 C10 114.1(4) . .
C12 C11 C10 124.7(4) . .
C13 C12 C11 119.2(5) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 119.3(4) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N3 C15 C14 122.1(4) . .
N3 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C20 C16 C17 116.3(4) . .
C20 C16 C8 122.5(4) . .
C17 C16 C8 121.2(4) . .
C18 C17 C16 120.4(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
N4 C18 C17 122.9(4) . .
N4 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
N4 C19 C20 123.4(4) . .
N4 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
C16 C20 C19 119.8(4) . .
C16 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C26 C21 O4 119.8(4) . .
C26 C21 C22 122.5(4) . .
O4 C21 C22 117.5(4) . .
C23 C22 C21 117.7(4) . .
C23 C22 C27 121.7(4) . .
C21 C22 C27 120.6(4) . .
C22 C23 C24 120.4(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 121.5(4) . .
C25 C24 Br1 118.4(4) . .
C23 C24 Br1 120.1(3) . .
C24 C25 C26 120.0(5) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 117.8(4) . .
C21 C26 C30 122.8(4) . .
C25 C26 C30 119.4(4) . .
C22 C27 C28 110.6(4) . .
C22 C27 C29 113.8(4) . .
C28 C27 C29 110.2(4) . .
C22 C27 H27 107.3 . .
C28 C27 H27 107.3 . .
C29 C27 H27 107.3 . .
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 . .
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 . .
C32 C30 C31 111.4(4) . .
C32 C30 C26 111.2(4) . .
C31 C30 C26 110.7(4) . .
C32 C30 H30 107.8 . .
C31 C30 H30 107.8 . .
C26 C30 H30 107.8 . .
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 . .
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 . .
C38 C33 C34 124.0(4) . .
C38 C33 O7 116.7(4) . .
C34 C33 O7 119.2(4) . .
C35 C34 C33 116.6(4) . .
C35 C34 C39 121.1(4) . .
C33 C34 C39 122.3(4) . .
C36 C35 C34 120.1(4) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 122.3(4) . .
C37 C36 Br2 117.5(3) . .
C35 C36 Br2 120.1(4) . .
C36 C37 C38 120.0(4) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C33 116.7(4) . .
C37 C38 C42 122.3(4) . .
C33 C38 C42 120.8(4) . .
C41 C39 C40 111.3(5) . .
C41 C39 C34 112.5(4) . .
C40 C39 C34 111.6(4) . .
C41 C39 H39 107.0 . .
C40 C39 H39 107.0 . .
C34 C39 H39 107.0 . .
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 . .
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 . .
C38 C42 C43 109.8(4) . .
C38 C42 C44 113.2(4) . .
C43 C42 C44 109.8(4) . .
C38 C42 H42 107.9 . .
C43 C42 H42 107.9 . .
C44 C42 H42 107.9 . .
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 . .
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 . .
O12 C45 H45A 109.5 . .
O12 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O12 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 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 . .
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 . .
N2 Cu1 O5 166.41(13) . .
N2 Cu1 N1 79.69(15) . .
O5 Cu1 N1 103.30(14) . .
N2 Cu1 N3 79.12(15) . .
O5 Cu1 N3 96.12(14) . .
N1 Cu1 N3 158.14(15) . .
N2 Cu1 O1 95.45(14) . .
O5 Cu1 O1 97.57(12) . .
N1 Cu1 O1 93.59(12) . .
N3 Cu1 O1 93.69(12) . .
O8 Cu2 O8 180.0 . 2_676
O8 Cu2 N4 93.55(13) . 1_665
O8 Cu2 N4 86.45(13) 2_676 1_665
O8 Cu2 N4 86.45(13) . 2_566
O8 Cu2 N4 93.55(13) 2_676 2_566
N4 Cu2 N4 180.0 1_665 2_566
O8 Cu2 O9 90.17(12) . .
O8 Cu2 O9 89.83(12) 2_676 .
N4 Cu2 O9 93.78(14) 1_665 .
N4 Cu2 O9 86.22(14) 2_566 .
C1 N1 C5 118.2(4) . .
C1 N1 Cu1 127.9(3) . .
C5 N1 Cu1 113.7(3) . .
C10 N2 C6 121.7(4) . .
C10 N2 Cu1 119.7(3) . .
C6 N2 Cu1 118.3(3) . .
C15 N3 C11 119.2(4) . .
C15 N3 Cu1 126.2(3) . .
C11 N3 Cu1 114.5(3) . .
C19 N4 C18 117.2(4) . .
C19 N4 Cu2 123.3(3) . 1_445
C18 N4 Cu2 119.5(3) . 1_445
P1 O1 Cu1 127.78(17) . .
P1 O2 H2 109.5 . .
C21 O4 P1 125.8(3) . .
P2 O5 Cu1 131.79(17) . .
C33 O7 P2 124.7(3) . .
P2 O8 Cu2 136.87(19) . .
Cu2 O9 H9A 110.8 . .
Cu2 O9 H9B 110.1 . .
H9A O9 H9B 108.4 . .
C46 O10 H10 109.5 . .
C47 O11 H11 109.5 . .
C45 O12 H12A 109.5 . .
O3 P1 O1 116.71(18) . .
O3 P1 O2 110.03(19) . .
O1 P1 O2 110.20(17) . .
O3 P1 O4 110.24(16) . .
O1 P1 O4 109.18(18) . .
O2 P1 O4 99.04(17) . .
O6 P2 O8 114.19(17) . .
O6 P2 O5 113.33(17) . .
O8 P2 O5 110.45(18) . .
O6 P2 O7 106.53(17) . .
O8 P2 O7 106.25(16) . .
O5 P2 O7 105.36(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(6) .
C1 C2 1.374(6) .
C1 H1 0.9500 .
C2 C3 1.375(7) .
C2 H2A 0.9500 .
C3 C4 1.390(6) .
C3 H3 0.9500 .
C4 C5 1.370(6) .
C4 H4 0.9500 .
C5 N1 1.362(6) .
C5 C6 1.471(6) .
C6 N2 1.344(5) .
C6 C7 1.379(6) .
C7 C8 1.386(6) .
C7 H7 0.9500 .
C8 C9 1.404(6) .
C8 C16 1.495(6) .
C9 C10 1.383(6) .
C9 H9 0.9500 .
C10 N2 1.338(5) .
C10 C11 1.481(6) .
C11 N3 1.348(6) .
C11 C12 1.383(6) .
C12 C13 1.371(6) .
C12 H12 0.9500 .
C13 C14 1.366(7) .
C13 H13 0.9500 .
C14 C15 1.385(6) .
C14 H14 0.9500 .
C15 N3 1.322(5) .
C15 H15 0.9500 .
C16 C20 1.381(6) .
C16 C17 1.393(6) .
C17 C18 1.367(6) .
C17 H17 0.9500 .
C18 N4 1.339(6) .
C18 H18 0.9500 .
C19 N4 1.326(6) .
C19 C20 1.382(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.384(6) .
C21 O4 1.385(5) .
C21 C22 1.411(6) .
C22 C23 1.380(6) .
C22 C27 1.511(7) .
C23 C24 1.381(7) .
C23 H23 0.9500 .
C24 C25 1.375(7) .
C24 Br1 1.901(4) .
C25 C26 1.400(6) .
C25 H25 0.9500 .
C26 C30 1.524(6) .
C27 C28 1.535(7) .
C27 C29 1.535(7) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.516(6) .
C30 C31 1.524(6) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C38 1.397(6) .
C33 C34 1.400(6) .
C33 O7 1.402(5) .
C34 C35 1.389(6) .
C34 C39 1.518(6) .
C35 C36 1.378(6) .
C35 H35 0.9500 .
C36 C37 1.372(7) .
C36 Br2 1.904(4) .
C37 C38 1.393(6) .
C37 H37 0.9500 .
C38 C42 1.505(6) .
C39 C41 1.501(7) .
C39 C40 1.509(7) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.517(7) .
C42 C44 1.538(6) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O12 1.413(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O10 1.412(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 O11 1.418(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
Cu1 N2 1.941(4) .
Cu1 O5 1.945(3) .
Cu1 N1 2.049(3) .
Cu1 N3 2.050(3) .
Cu1 O1 2.138(3) .
Cu2 O8 1.947(3) .
Cu2 O8 1.947(3) 2_676
Cu2 N4 2.046(4) 1_665
Cu2 N4 2.046(4) 2_566
Cu2 O9 2.533(4) .
N4 Cu2 2.046(4) 1_445
O1 P1 1.495(3) .
O2 P1 1.564(3) .
O2 H2 0.8400 .
O3 P1 1.494(3) .
O4 P1 1.608(3) .
O5 P2 1.532(3) .
O6 P2 1.488(3) .
O7 P2 1.617(3) .
O8 P2 1.516(3) .
O9 H9A 0.8901 .
O9 H9B 0.8903 .
O10 H10 0.8400 .
O11 H11 0.8400 .
O12 H12A 0.8400 .
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 1.82 2.662(4) 175.5 .
O11 H11 O3 0.84 2.06 2.897(5) 173.7 .
O10 H10 O3 0.84 1.84 2.674(4) 169.5 .
O9 H9A O12 0.89 2.37 2.915(6) 119.3 1_455
O9 H9B O6 0.89 1.97 2.736(4) 143.7 2_676
O12 H12A O6 0.84 1.95 2.732(5) 154.0 .
C7 H7 O11 0.95 2.63 3.556(5) 166.1 2_666
C12 H12 O3 0.95 2.66 3.459(6) 142.4 1_455
C1 H1 O6 0.95 2.40 3.299(6) 158.3 .
C9 H9 O10 0.95 2.40 3.333(6) 168.7 1_455
C17 H17 O11 0.95 2.63 3.570(6) 168.7 2_666
C14 H14 Br2 0.95 3.01 3.705(5) 131.0 2_677
C4 H4 O11 0.95 2.42 3.367(6) 173.1 2_666
C20 H20 O10 0.95 2.31 3.247(5) 170.8 1_455
O2 H2 O5 0.84 1.82 2.662(4) 175.5 .
O11 H11 O3 0.84 2.06 2.897(5) 173.7 .
O10 H10 O3 0.84 1.84 2.674(4) 169.5 .
O9 H9A O12 0.89 2.37 2.915(6) 119.3 1_455
O9 H9B O6 0.89 1.97 2.736(4) 143.7 2_676
O12 H12A O6 0.84 1.95 2.732(5) 154.0 .
C7 H7 O11 0.95 2.63 3.556(5) 166.1 2_666
C12 H12 O3 0.95 2.66 3.459(6) 142.4 1_455
C1 H1 O6 0.95 2.40 3.299(6) 158.3 .
C9 H9 O10 0.95 2.40 3.333(6) 168.7 1_455
C17 H17 O11 0.95 2.63 3.570(6) 168.7 2_666
C14 H14 Br2 0.95 3.01 3.705(5) 131.0 2_677
C4 H4 O11 0.95 2.42 3.367(6) 173.1 2_666
C20 H20 O10 0.95 2.31 3.247(5) 170.8 1_455
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
N1 C1 C2 C3 -0.7(7) .
C1 C2 C3 C4 0.4(7) .
C2 C3 C4 C5 -0.2(6) .
C3 C4 C5 N1 0.3(6) .
C3 C4 C5 C6 178.5(4) .
N1 C5 C6 N2 1.4(5) .
C4 C5 C6 N2 -177.0(4) .
N1 C5 C6 C7 -177.7(4) .
C4 C5 C6 C7 3.9(6) .
N2 C6 C7 C8 2.0(6) .
C5 C6 C7 C8 -178.9(4) .
C6 C7 C8 C9 0.6(6) .
C6 C7 C8 C16 -179.2(3) .
C7 C8 C9 C10 -1.9(6) .
C16 C8 C9 C10 177.9(3) .
C8 C9 C10 N2 0.6(6) .
C8 C9 C10 C11 -175.0(4) .
N2 C10 C11 N3 -5.0(5) .
C9 C10 C11 N3 170.9(4) .
N2 C10 C11 C12 177.5(4) .
C9 C10 C11 C12 -6.6(6) .
N3 C11 C12 C13 -1.9(6) .
C10 C11 C12 C13 175.5(4) .
C11 C12 C13 C14 -1.7(6) .
C12 C13 C14 C15 2.7(6) .
C13 C14 C15 N3 -0.2(7) .
C7 C8 C16 C20 167.8(4) .
C9 C8 C16 C20 -12.1(6) .
C7 C8 C16 C17 -11.0(5) .
C9 C8 C16 C17 169.2(4) .
C20 C16 C17 C18 -1.9(6) .
C8 C16 C17 C18 176.9(4) .
C16 C17 C18 N4 -0.9(6) .
C17 C16 C20 C19 2.1(6) .
C8 C16 C20 C19 -176.7(4) .
N4 C19 C20 C16 0.4(7) .
C26 C21 C22 C23 2.9(6) .
O4 C21 C22 C23 178.3(4) .
C26 C21 C22 C27 -174.8(4) .
O4 C21 C22 C27 0.5(6) .
C21 C22 C23 C24 -0.2(7) .
C27 C22 C23 C24 177.5(4) .
C22 C23 C24 C25 -1.9(7) .
C22 C23 C24 Br1 178.0(3) .
C23 C24 C25 C26 1.3(7) .
Br1 C24 C25 C26 -178.5(3) .
O4 C21 C26 C25 -178.7(4) .
C22 C21 C26 C25 -3.5(6) .
O4 C21 C26 C30 0.1(6) .
C22 C21 C26 C30 175.4(4) .
C24 C25 C26 C21 1.3(6) .
C24 C25 C26 C30 -177.6(4) .
C23 C22 C27 C28 -106.9(5) .
C21 C22 C27 C28 70.8(5) .
C23 C22 C27 C29 17.9(6) .
C21 C22 C27 C29 -164.4(4) .
C21 C26 C30 C32 -123.2(4) .
C25 C26 C30 C32 55.7(5) .
C21 C26 C30 C31 112.4(5) .
C25 C26 C30 C31 -68.8(5) .
C38 C33 C34 C35 -2.4(7) .
O7 C33 C34 C35 -178.4(4) .
C38 C33 C34 C39 177.7(4) .
O7 C33 C34 C39 1.7(6) .
C33 C34 C35 C36 -1.9(7) .
C39 C34 C35 C36 178.0(4) .
C34 C35 C36 C37 4.0(7) .
C34 C35 C36 Br2 -176.5(3) .
C35 C36 C37 C38 -1.7(7) .
Br2 C36 C37 C38 178.7(3) .
C36 C37 C38 C33 -2.4(7) .
C36 C37 C38 C42 173.5(4) .
C34 C33 C38 C37 4.5(7) .
O7 C33 C38 C37 -179.4(4) .
C34 C33 C38 C42 -171.4(4) .
O7 C33 C38 C42 4.7(6) .
C35 C34 C39 C41 -61.2(6) .
C33 C34 C39 C41 118.7(5) .
C35 C34 C39 C40 64.8(6) .
C33 C34 C39 C40 -115.4(6) .
C37 C38 C42 C43 -102.8(5) .
C33 C38 C42 C43 72.9(5) .
C37 C38 C42 C44 20.3(6) .
C33 C38 C42 C44 -164.0(4) .
C2 C1 N1 C5 0.7(6) .
C2 C1 N1 Cu1 175.2(3) .
C4 C5 N1 C1 -0.5(6) .
C6 C5 N1 C1 -178.9(3) .
C4 C5 N1 Cu1 -175.8(3) .
C6 C5 N1 Cu1 5.8(4) .
C9 C10 N2 C6 2.0(6) .
C11 C10 N2 C6 178.3(3) .
C9 C10 N2 Cu1 -171.8(3) .
C11 C10 N2 Cu1 4.5(4) .
C7 C6 N2 C10 -3.4(6) .
C5 C6 N2 C10 177.5(3) .
C7 C6 N2 Cu1 170.5(3) .
C5 C6 N2 Cu1 -8.7(4) .
C14 C15 N3 C11 -3.3(6) .
C14 C15 N3 Cu1 -179.6(3) .
C12 C11 N3 C15 4.3(6) .
C10 C11 N3 C15 -173.3(3) .
C12 C11 N3 Cu1 -179.0(3) .
C10 C11 N3 Cu1 3.4(4) .
C20 C19 N4 C18 -3.2(6) .
C20 C19 N4 Cu2 175.9(3) 1_445
C17 C18 N4 C19 3.4(6) .
C17 C18 N4 Cu2 -175.7(3) 1_445
C26 C21 O4 P1 -89.7(4) .
C22 C21 O4 P1 94.8(4) .
C38 C33 O7 P2 94.9(4) .
C34 C33 O7 P2 -88.8(4) .
Cu1 O1 P1 O3 -144.5(2) .
Cu1 O1 P1 O2 -18.1(3) .
Cu1 O1 P1 O4 89.7(2) .
C21 O4 P1 O3 -31.2(4) .
C21 O4 P1 O1 98.2(3) .
C21 O4 P1 O2 -146.6(3) .
Cu2 O8 P2 O6 -14.2(3) .
Cu2 O8 P2 O5 -143.3(2) .
Cu2 O8 P2 O7 102.9(3) .
Cu1 O5 P2 O6 -95.6(3) .
Cu1 O5 P2 O8 34.0(3) .
Cu1 O5 P2 O7 148.3(2) .
C33 O7 P2 O6 -134.4(3) .
C33 O7 P2 O8 103.5(3) .
C33 O7 P2 O5 -13.7(4) .
