#------------------------------------------------------------------------------
#$Date: 2017-09-15 05:38:12 +0300 (Fri, 15 Sep 2017) $
#$Revision: 200914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044231.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_7044231
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            'C68 H74 Br2 Cu2 N8 O12 P2'
_chemical_formula_weight         1544.19
_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   geom
_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                118.274(10)
_cell_angle_beta                 111.66(2)
_cell_angle_gamma                91.178(16)
_cell_formula_units_Z            1
_cell_length_a                   11.852(2)
_cell_length_b                   13.329(2)
_cell_length_c                   14.065(2)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.30
_cell_volume                     1766.1(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'REQAB (Rigaku, 1998)'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13285
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.851
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0378
_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)+(0.0538P)²+1.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5427
_reflns_number_total             6146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02763j2.cif
_cod_data_source_block           2
_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               7044231
_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   0.745
_shelx_estimated_absorpt_t_max   0.913
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
C1 C 0.1964(3) 0.5463(3) 0.5826(3) 0.0242(7) Uani 1 1 d . .
H1 H 0.2241 0.5916 0.5562 0.029 Uiso 1 1 calc R U
C2 C 0.1226(3) 0.5878(3) 0.6432(3) 0.0295(8) Uani 1 1 d . .
H2 H 0.0999 0.6599 0.6578 0.035 Uiso 1 1 calc R U
C3 C 0.0830(3) 0.5226(3) 0.6817(3) 0.0295(8) Uani 1 1 d . .
H3 H 0.0319 0.5490 0.7230 0.035 Uiso 1 1 calc R U
C4 C 0.1180(3) 0.4180(3) 0.6600(3) 0.0248(7) Uani 1 1 d . .
H4 H 0.0923 0.3723 0.6869 0.030 Uiso 1 1 calc R U
C5 C 0.1909(3) 0.3817(3) 0.5985(3) 0.0188(6) Uani 1 1 d . .
C6 C 0.2304(3) 0.2696(3) 0.5648(3) 0.0187(6) Uani 1 1 d . .
C7 C 0.1946(3) 0.1829(3) 0.5826(3) 0.0212(7) Uani 1 1 d . .
H7 H 0.1427 0.1933 0.6227 0.025 Uiso 1 1 calc R U
C8 C 0.2358(3) 0.0796(3) 0.5406(3) 0.0203(7) Uani 1 1 d . .
C9 C 0.3109(3) 0.0652(3) 0.4800(3) 0.0222(7) Uani 1 1 d . .
C10 C 0.3414(3) 0.1561(3) 0.4646(3) 0.0188(6) Uani 1 1 d . .
C11 C 0.4157(3) 0.1560(3) 0.3991(3) 0.0201(6) Uani 1 1 d . .
C12 C 0.4617(3) 0.0616(3) 0.3425(3) 0.0240(7) Uani 1 1 d . .
H12 H 0.4483 -0.0076 0.3448 0.029 Uiso 1 1 calc R U
C13 C 0.5279(3) 0.0708(3) 0.2823(3) 0.0275(7) Uani 1 1 d . .
H13 H 0.5598 0.0073 0.2416 0.033 Uiso 1 1 calc R U
C14 C 0.5465(3) 0.1731(3) 0.2825(3) 0.0249(7) Uani 1 1 d . .
H14 H 0.5931 0.1813 0.2432 0.030 Uiso 1 1 calc R U
C15 C 0.4973(3) 0.2636(3) 0.3398(3) 0.0201(6) Uani 1 1 d . .
H15 H 0.5109 0.3339 0.3395 0.024 Uiso 1 1 calc R U
C16 C 0.2003(3) -0.0142(3) 0.5611(3) 0.0222(7) Uani 1 1 d . .
C17 C 0.1697(3) 0.0130(3) 0.6557(3) 0.0277(7) Uani 1 1 d . .
H17 H 0.1712 0.0917 0.7084 0.033 Uiso 1 1 calc R U
C18 C 0.1373(3) -0.0754(3) 0.6719(3) 0.0337(8) Uani 1 1 d . .
H18 H 0.1176 -0.0550 0.7374 0.040 Uiso 1 1 calc R U
C19 C 0.1629(3) -0.2133(3) 0.5120(3) 0.0282(7) Uani 1 1 d . .
H19 H 0.1614 -0.2926 0.4612 0.034 Uiso 1 1 calc R U
C20 C 0.1973(3) -0.1308(3) 0.4884(3) 0.0225(7) Uani 1 1 d . .
H20 H 0.2186 -0.1536 0.4234 0.027 Uiso 1 1 calc R U
C21 C 0.2745(3) 0.3023(3) 0.1364(3) 0.0182(6) Uani 1 1 d . .
C22 C 0.3517(3) 0.2757(3) 0.0774(3) 0.0193(6) Uani 1 1 d . .
C23 C 0.3612(3) 0.1596(3) 0.0199(3) 0.0223(7) Uani 1 1 d . .
H23 H 0.4134 0.1390 -0.0207 0.027 Uiso 1 1 calc R U
C24 C 0.2952(3) 0.0751(3) 0.0218(3) 0.0219(7) Uani 1 1 d . .
C25 C 0.2142(3) 0.1007(3) 0.0752(3) 0.0212(7) Uani 1 1 d . .
H25 H 0.1674 0.0402 0.0729 0.025 Uiso 1 1 calc R U
C26 C 0.2009(3) 0.2148(3) 0.1322(3) 0.0209(7) Uani 1 1 d . .
C27 C 0.4221(3) 0.3679(3) 0.0713(3) 0.0229(7) Uani 1 1 d . .
H27 H 0.4127 0.4463 0.1255 0.027 Uiso 1 1 calc R U
C28 C 0.5608(3) 0.3714(4) 0.1126(4) 0.0418(9) Uani 1 1 d . .
H28A H 0.5947 0.3782 0.1909 0.063 Uiso 1 1 calc R U
H28B H 0.6043 0.4392 0.1188 0.063 Uiso 1 1 calc R U
H28C H 0.5729 0.2992 0.0546 0.063 Uiso 1 1 calc R U
C29 C 0.3645(4) 0.3455(4) -0.0562(4) 0.0520(12) Uani 1 1 d . .
H29A H 0.3726 0.2688 -0.1110 0.078 Uiso 1 1 calc R U
H29B H 0.4082 0.4069 -0.0585 0.078 Uiso 1 1 calc R U
H29C H 0.2759 0.3464 -0.0804 0.078 Uiso 1 1 calc R U
C30 C 0.1011(3) 0.2419(3) 0.1793(3) 0.0251(7) Uani 1 1 d . .
H30 H 0.1340 0.3226 0.2520 0.030 Uiso 1 1 calc R U
C31 C -0.0158(3) 0.2434(3) 0.0838(3) 0.0326(8) Uani 1 1 d . .
H31A H 0.0039 0.3088 0.0740 0.049 Uiso 1 1 calc R U
H31B H -0.0836 0.2532 0.1091 0.049 Uiso 1 1 calc R U
H31C H -0.0421 0.1694 0.0075 0.049 Uiso 1 1 calc R U
C32 C 0.0672(3) 0.1587(3) 0.2141(3) 0.0318(8) Uani 1 1 d . .
H32A H 0.0239 0.0810 0.1422 0.048 Uiso 1 1 calc R U
H32B H 0.0123 0.1880 0.2537 0.048 Uiso 1 1 calc R U
H32C H 0.1435 0.1529 0.2688 0.048 Uiso 1 1 calc R U
C33 C 0.5956(7) 0.2647(4) 0.7787(5) 0.085(2) Uani 1 1 d . .
H33A H 0.5100 0.2752 0.7552 0.127 Uiso 1 1 calc R U
H33B H 0.6548 0.3416 0.8340 0.127 Uiso 1 1 calc R U
H33C H 0.6064 0.2193 0.8183 0.127 Uiso 1 1 calc R U
C34 C -0.0066(4) 0.1703(4) 0.8006(4) 0.0575(12) Uani 1 1 d . .
H34A H -0.0432 0.0891 0.7336 0.086 Uiso 1 1 calc R U
H34B H -0.0714 0.2038 0.8241 0.086 Uiso 1 1 calc R U
H34C H 0.0600 0.1718 0.8685 0.086 Uiso 1 1 calc R U
Br1 Br 0.31799(3) -0.08085(3) -0.04830(3) 0.03034(11) Uani 1 1 d . .
Cu1 Cu 0.35154(3) 0.38103(3) 0.48498(3) 0.01718(11) Uani 1 1 d . .
N1 N 0.2302(2) 0.4453(2) 0.5599(2) 0.0182(5) Uani 1 1 d . .
N2 N 0.3033(2) 0.2550(2) 0.5079(2) 0.0173(5) Uani 1 1 d . .
N3 N 0.4306(2) 0.2552(2) 0.3961(2) 0.0189(5) Uani 1 1 d . .
N4 N 0.1317(3) -0.1889(3) 0.6011(3) 0.0321(7) Uani 1 1 d . .
O1 O 0.32080(19) 0.47052(18) 0.40860(18) 0.0214(5) Uani 1 1 d . .
O2 O 0.26217(19) 0.41636(17) 0.19391(17) 0.0191(4) Uani 1 1 d . .
O3 O 0.48601(19) 0.51524(18) 0.35220(18) 0.0210(5) Uani 1 1 d . .
O4 O 0.3092(2) 0.62207(18) 0.35037(19) 0.0237(5) Uani 1 1 d . .
O5 O 0.6180(3) 0.2044(2) 0.6766(2) 0.0424(7) Uani 1 1 d . .
H5 H 0.6478 0.2530 0.6649 0.064 Uiso 1 1 calc R U
O6 O 0.0432(2) 0.2364(3) 0.7658(3) 0.0447(7) Uani 1 1 d . .
H6 H 0.0070 0.2912 0.7714 0.067 Uiso 1 1 calc R U
P1 P 0.35327(7) 0.51295(7) 0.33649(7) 0.01707(18) 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'
Br Br -0.2901 2.4595 '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_3
N1 C1 C2 122.5(3) .
N1 C1 H1 118.7 .
C2 C1 H1 118.7 .
C3 C2 C1 118.7(3) .
C3 C2 H2 120.6 .
C1 C2 H2 120.6 .
C2 C3 C4 119.6(3) .
C2 C3 H3 120.2 .
C4 C3 H3 120.2 .
C5 C4 C3 118.6(3) .
C5 C4 H4 120.7 .
C3 C4 H4 120.7 .
N1 C5 C4 122.2(3) .
N1 C5 C6 113.6(2) .
C4 C5 C6 124.1(3) .
N2 C6 C7 120.6(3) .
N2 C6 C5 113.2(2) .
C7 C6 C5 126.2(3) .
C6 C7 C8 119.1(3) .
C6 C7 H7 120.4 .
C8 C7 H7 120.4 .
C7 C8 C9 119.6(3) .
C7 C8 C16 119.9(3) .
C9 C8 C16 120.5(3) .
C10 C9 C8 117.7(3) .
N2 C10 C9 121.7(3) .
N2 C10 C11 112.4(3) .
C9 C10 C11 125.9(3) .
N3 C11 C12 122.7(3) .
N3 C11 C10 114.0(3) .
C12 C11 C10 123.2(3) .
C11 C12 C13 118.2(3) .
C11 C12 H12 120.9 .
C13 C12 H12 120.9 .
C14 C13 C12 119.1(3) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C13 C14 C15 119.8(3) .
C13 C14 H14 120.1 .
C15 C14 H14 120.1 .
N3 C15 C14 121.8(3) .
N3 C15 H15 119.1 .
C14 C15 H15 119.1 .
C20 C16 C17 117.3(3) .
C20 C16 C8 122.1(3) .
C17 C16 C8 120.6(3) .
C18 C17 C16 119.1(3) .
C18 C17 H17 120.5 .
C16 C17 H17 120.5 .
N4 C18 C17 124.3(3) .
N4 C18 H18 117.8 .
C17 C18 H18 117.8 .
N4 C19 C20 124.4(3) .
N4 C19 H19 117.8 .
C20 C19 H19 117.8 .
C19 C20 C16 119.1(3) .
C19 C20 H20 120.5 .
C16 C20 H20 120.5 .
O2 C21 C22 119.7(3) .
O2 C21 C26 118.3(2) .
C22 C21 C26 121.8(3) .
C21 C22 C23 118.1(3) .
C21 C22 C27 122.3(3) .
C23 C22 C27 119.6(3) .
C24 C23 C22 120.2(3) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
C23 C24 C25 121.5(3) .
C23 C24 Br1 119.5(2) .
C25 C24 Br1 119.0(2) .
C24 C25 C26 120.1(3) .
C24 C25 H25 120.0 .
C26 C25 H25 120.0 .
C25 C26 C21 118.1(3) .
C25 C26 C30 120.6(3) .
C21 C26 C30 121.1(3) .
C28 C27 C22 112.2(3) .
C28 C27 C29 110.4(3) .
C22 C27 C29 110.1(3) .
C28 C27 H27 108.0 .
C22 C27 H27 108.0 .
C29 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 .
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 C26 114.3(3) .
C32 C30 C31 110.5(3) .
C26 C30 C31 108.4(3) .
C32 C30 H30 107.8 .
C26 C30 H30 107.8 .
C31 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 .
O5 C33 H33A 109.5 .
O5 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
O5 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
O6 C34 H34A 109.5 .
O6 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
O6 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
O1 Cu1 N2 153.47(10) .
O1 Cu1 N3 104.48(9) .
N2 Cu1 N3 78.83(10) .
O1 Cu1 N1 91.94(9) .
N2 Cu1 N1 78.81(9) .
N3 Cu1 N1 156.10(10) .
O1 Cu1 O3 105.28(9) 2_666
N2 Cu1 O3 100.19(9) 2_666
N3 Cu1 O3 97.99(9) 2_666
N1 Cu1 O3 94.17(9) 2_666
C1 N1 C5 118.3(2) .
C1 N1 Cu1 126.5(2) .
C5 N1 Cu1 114.86(19) .
C10 N2 C6 121.4(2) .
C10 N2 Cu1 119.65(19) .
C6 N2 Cu1 118.97(19) .
C15 N3 C11 118.3(3) .
C15 N3 Cu1 126.6(2) .
C11 N3 Cu1 115.06(19) .
C19 N4 C18 115.8(3) .
P1 O1 Cu1 149.04(14) .
C21 O2 P1 122.74(18) .
P1 O3 Cu1 125.83(12) 2_666
C33 O5 H5 109.5 .
C34 O6 H6 109.5 .
O3 P1 O4 116.42(13) .
O3 P1 O1 112.96(12) .
O4 P1 O1 111.55(12) .
O3 P1 O2 106.87(11) .
O4 P1 O2 101.33(12) .
O1 P1 O2 106.41(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.337(4) .
C1 C2 1.386(4) .
C1 H1 0.9500 .
C2 C3 1.373(5) .
C2 H2 0.9500 .
C3 C4 1.388(4) .
C3 H3 0.9500 .
C4 C5 1.379(4) .
C4 H4 0.9500 .
C5 N1 1.355(4) .
C5 C6 1.482(4) .
C6 N2 1.340(4) .
C6 C7 1.382(4) .
C7 C8 1.397(4) .
C7 H7 0.9500 .
C8 C9 1.403(4) .
C8 C16 1.495(4) .
C9 C10 1.391(4) .
C10 N2 1.334(4) .
C10 C11 1.491(4) .
C11 N3 1.352(4) .
C11 C12 1.383(4) .
C12 C13 1.390(4) .
C12 H12 0.9500 .
C13 C14 1.375(5) .
C13 H13 0.9500 .
C14 C15 1.378(4) .
C14 H14 0.9500 .
C15 N3 1.345(4) .
C15 H15 0.9500 .
C16 C20 1.388(4) .
C16 C17 1.392(4) .
C17 C18 1.374(5) .
C17 H17 0.9500 .
C18 N4 1.343(4) .
C18 H18 0.9500 .
C19 N4 1.332(4) .
C19 C20 1.382(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 O2 1.385(3) .
C21 C22 1.395(4) .
C21 C26 1.407(4) .
C22 C23 1.396(4) .
C22 C27 1.525(4) .
C23 C24 1.374(4) .
C23 H23 0.9500 .
C24 C25 1.381(4) .
C24 Br1 1.909(3) .
C25 C26 1.388(4) .
C25 H25 0.9500 .
C26 C30 1.529(4) .
C27 C28 1.519(5) .
C27 C29 1.533(5) .
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 1.507(5) .
C30 C31 1.542(5) .
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 O5 1.406(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 O6 1.402(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
Cu1 O1 1.911(2) .
Cu1 N2 1.965(2) .
Cu1 N3 2.049(2) .
Cu1 N1 2.055(2) .
Cu1 O3 2.121(2) 2_666
O1 P1 1.523(2) .
O2 P1 1.656(2) .
O3 P1 1.503(2) .
O3 Cu1 2.121(2) 2_666
O4 P1 1.505(2) .
O5 H5 0.8400 .
O6 H6 0.8400 .
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
N1 C1 C2 C3 0.2(5) .
C1 C2 C3 C4 0.4(5) .
C2 C3 C4 C5 -0.8(5) .
C3 C4 C5 N1 0.7(5) .
C3 C4 C5 C6 -177.3(3) .
N1 C5 C6 N2 3.4(4) .
C4 C5 C6 N2 -178.5(3) .
N1 C5 C6 C7 -173.8(3) .
C4 C5 C6 C7 4.3(5) .
N2 C6 C7 C8 0.2(5) .
C5 C6 C7 C8 177.2(3) .
C6 C7 C8 C9 -0.9(5) .
C6 C7 C8 C16 178.8(3) .
C7 C8 C9 C10 0.1(4) .
C16 C8 C9 C10 -179.6(3) .
C8 C9 C10 N2 1.5(5) .
C8 C9 C10 C11 -177.6(3) .
N2 C10 C11 N3 0.1(4) .
C9 C10 C11 N3 179.2(3) .
N2 C10 C11 C12 -177.6(3) .
C9 C10 C11 C12 1.5(5) .
N3 C11 C12 C13 1.3(5) .
C10 C11 C12 C13 178.8(3) .
C11 C12 C13 C14 0.8(5) .
C12 C13 C14 C15 -1.4(5) .
C13 C14 C15 N3 -0.1(5) .
C7 C8 C16 C20 156.0(3) .
C9 C8 C16 C20 -24.3(5) .
C7 C8 C16 C17 -24.6(5) .
C9 C8 C16 C17 155.1(3) .
C20 C16 C17 C18 -0.6(5) .
C8 C16 C17 C18 180.0(3) .
C16 C17 C18 N4 -0.7(6) .
N4 C19 C20 C16 -0.1(5) .
C17 C16 C20 C19 0.9(5) .
C8 C16 C20 C19 -179.6(3) .
O2 C21 C22 C23 -179.6(3) .
C26 C21 C22 C23 -4.3(4) .
O2 C21 C22 C27 -1.3(4) .
C26 C21 C22 C27 174.0(3) .
C21 C22 C23 C24 0.3(4) .
C27 C22 C23 C24 -178.1(3) .
C22 C23 C24 C25 3.0(5) .
C22 C23 C24 Br1 -175.9(2) .
C23 C24 C25 C26 -2.2(5) .
Br1 C24 C25 C26 176.7(2) .
C24 C25 C26 C21 -1.8(4) .
C24 C25 C26 C30 173.1(3) .
O2 C21 C26 C25 -179.5(3) .
C22 C21 C26 C25 5.1(4) .
O2 C21 C26 C30 5.6(4) .
C22 C21 C26 C30 -169.8(3) .
C21 C22 C27 C28 127.6(3) .
C23 C22 C27 C28 -54.1(4) .
C21 C22 C27 C29 -109.1(4) .
C23 C22 C27 C29 69.2(4) .
C25 C26 C30 C32 28.3(4) .
C21 C26 C30 C32 -156.9(3) .
C25 C26 C30 C31 -95.4(3) .
C21 C26 C30 C31 79.4(4) .
C2 C1 N1 C5 -0.4(5) .
C2 C1 N1 Cu1 -174.1(3) .
C4 C5 N1 C1 -0.1(5) .
C6 C5 N1 C1 178.1(3) .
C4 C5 N1 Cu1 174.3(2) .
C6 C5 N1 Cu1 -7.5(3) .
C9 C10 N2 C6 -2.3(4) .
C11 C10 N2 C6 176.9(3) .
C9 C10 N2 Cu1 179.1(2) .
C11 C10 N2 Cu1 -1.7(3) .
C7 C6 N2 C10 1.4(4) .
C5 C6 N2 C10 -175.9(3) .
C7 C6 N2 Cu1 -180.0(2) .
C5 C6 N2 Cu1 2.7(3) .
C14 C15 N3 C11 2.2(4) .
C14 C15 N3 Cu1 180.0(2) .
C12 C11 N3 C15 -2.8(4) .
C10 C11 N3 C15 179.5(3) .
C12 C11 N3 Cu1 179.1(2) .
C10 C11 N3 Cu1 1.4(3) .
C20 C19 N4 C18 -1.1(5) .
C17 C18 N4 C19 1.5(5) .
C22 C21 O2 P1 -91.1(3) .
C26 C21 O2 P1 93.4(3) .
Cu1 O3 P1 O4 68.79(18) 2_666
Cu1 O3 P1 O1 -62.20(18) 2_666
Cu1 O3 P1 O2 -178.87(12) 2_666
Cu1 O1 P1 O3 -25.4(3) .
Cu1 O1 P1 O4 -158.8(2) .
Cu1 O1 P1 O2 91.6(3) .
C21 O2 P1 O3 53.0(2) .
C21 O2 P1 O4 175.3(2) .
C21 O2 P1 O1 -68.0(2) .
