#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020822.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_7020822
loop_
_publ_author_name
'Dey, Rajdip'
'Bhattacharya, Biswajit'
'Colacio, Enrique'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Fabrication of metal-organic hybrid architectures using bridging diphenyl
 phosphate: Syntheses, characterization, magnetic properties and the
 effect of weak interactions on their crystal packing.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2094
_journal_page_last               2106
_journal_paper_doi               10.1039/c2dt32057f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C68 H56 Cu2 N4 O16 P4'
_chemical_formula_weight         1436.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6162(3)
_cell_length_b                   15.6658(3)
_cell_length_c                   25.5674(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.6
_cell_volume                     6251.1(2)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50778
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13781
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+7.6949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                12206
_reflns_number_total             13781
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt32057f.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7020822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C6 C 0.5473(3) 0.4261(3) -0.01135(19) 0.0290(10) Uani 1 1 d .
H6 H 0.5608 0.4818 -0.0205 0.035 Uiso 1 1 calc R
C7 C 0.61175(18) 0.36816(19) -0.01070(13) 0.0319(7) Uani 1 1 d .
H7 H 0.6677 0.3841 -0.0174 0.038 Uiso 1 1 calc R
C8 C 0.5911(2) 0.2849(2) 0.00027(14) 0.0282(7) Uani 1 1 d U
C9 C 0.50846(19) 0.26426(19) 0.01105(13) 0.0329(7) Uani 1 1 d .
H9 H 0.4940 0.2081 0.0185 0.040 Uiso 1 1 calc R
C10 C 0.4476(3) 0.3261(3) 0.01086(19) 0.0294(10) Uani 1 1 d .
H10 H 0.3916 0.3115 0.0183 0.035 Uiso 1 1 calc R
C11 C 0.3937(2) 0.2529(2) -0.11012(15) 0.0303(9) Uani 1 1 d .
C12 C 0.4222(2) 0.1716(2) -0.12234(14) 0.0389(7) Uani 1 1 d .
H12 H 0.3904 0.1238 -0.1136 0.047 Uiso 1 1 calc R
C13 C 0.34666(18) 0.09906(19) 0.03846(12) 0.0308(6) Uani 1 1 d .
H13 H 0.3917 0.1017 0.0632 0.037 Uiso 1 1 calc R
C14 C 0.3426(2) 0.0350(2) 0.00215(13) 0.0269(7) Uani 1 1 d U
C15 C 0.5181(2) 0.3126(3) -0.14610(15) 0.0464(9) Uani 1 1 d .
H15 H 0.5503 0.3603 -0.1545 0.056 Uiso 1 1 calc R
C16 C 0.4403(3) 0.3227(3) -0.12025(17) 0.0347(11) Uani 1 1 d .
H16 H 0.4217 0.3766 -0.1104 0.042 Uiso 1 1 calc R
C17 C 0.2174(2) 0.4240(2) -0.16956(12) 0.0333(7) Uani 1 1 d .
C18 C 0.1460(2) 0.4233(3) -0.20253(15) 0.0528(10) Uani 1 1 d .
H18 H 0.1119 0.3748 -0.2049 0.063 Uiso 1 1 calc R
C19 C 0.1250(4) 0.4942(4) -0.2320(2) 0.0653(16) Uani 1 1 d .
H19 H 0.0783 0.4936 -0.2556 0.078 Uiso 1 1 calc R
C20 C 0.1726(5) 0.5628(5) -0.2259(3) 0.077(2) Uani 1 1 d .
H20 H 0.1563 0.6114 -0.2446 0.093 Uiso 1 1 calc R
C21 C 0.2455(3) 0.5679(3) -0.19357(16) 0.0563(10) Uani 1 1 d .
H21 H 0.2783 0.6175 -0.1916 0.068 Uiso 1 1 calc R
C22 C 0.2676(3) 0.4960(2) -0.16428(15) 0.0434(8) Uani 1 1 d .
H22 H 0.3154 0.4965 -0.1415 0.052 Uiso 1 1 calc R
C23 C 0.3735(2) 0.7745(2) -0.10853(15) 0.0294(8) Uani 1 1 d .
C24 C 0.4429(3) 0.8226(3) -0.11795(17) 0.0346(11) Uani 1 1 d .
H24 H 0.4975 0.8028 -0.1088 0.042 Uiso 1 1 calc R
C25 C 0.4321(3) 0.9022(2) -0.14152(14) 0.0437(8) Uani 1 1 d .
H25 H 0.4798 0.9352 -0.1488 0.052 Uiso 1 1 calc R
C26 C 0.3520(3) 0.9322(2) -0.15390(14) 0.0459(9) Uani 1 1 d .
H26 H 0.3450 0.9858 -0.1691 0.055 Uiso 1 1 calc R
C27 C 0.2818(3) 0.8834(3) -0.14402(15) 0.0456(9) Uani 1 1 d .
H27 H 0.2272 0.9035 -0.1529 0.055 Uiso 1 1 calc R
C28 C 0.2918(2) 0.8040(2) -0.12079(13) 0.0377(7) Uani 1 1 d .
H28 H 0.2442 0.7709 -0.1135 0.045 Uiso 1 1 calc R
C29 C 0.5376(2) 0.5990(2) -0.17118(12) 0.0340(7) Uani 1 1 d .
C30 C 0.5288(3) 0.5312(3) -0.20544(14) 0.0515(9) Uani 1 1 d .
H30 H 0.4768 0.5026 -0.2093 0.062 Uiso 1 1 calc R
C31 C 0.5988(4) 0.5061(4) -0.2343(2) 0.0670(16) Uani 1 1 d .
H31 H 0.5931 0.4615 -0.2582 0.080 Uiso 1 1 calc R
C32 C 0.6724(4) 0.5452(4) -0.2276(2) 0.0649(17) Uani 1 1 d .
H32 H 0.7191 0.5257 -0.2458 0.078 Uiso 1 1 calc R
C33 C 0.6836(3) 0.6167(3) -0.19360(17) 0.0615(12) Uani 1 1 d .
H33 H 0.7358 0.6450 -0.1904 0.074 Uiso 1 1 calc R
C34 C 0.6136(2) 0.6424(3) -0.16532(14) 0.0433(8) Uani 1 1 d .
H34 H 0.6182 0.6887 -0.1426 0.052 Uiso 1 1 calc R
C35 C 0.1325(2) -0.0241(2) 0.10914(14) 0.0295(8) Uani 1 1 d .
C36 C 0.2139(2) -0.0526(2) 0.12241(14) 0.0377(7) Uani 1 1 d .
H36 H 0.2612 -0.0192 0.1148 0.045 Uiso 1 1 calc R
C37 C 0.2256(3) -0.1309(3) 0.14712(16) 0.0470(10) Uani 1 1 d .
H37 H 0.2806 -0.1505 0.1555 0.056 Uiso 1 1 calc R
C38 C 0.1557(3) -0.1794(2) 0.15909(15) 0.0511(10) Uani 1 1 d .
H38 H 0.1632 -0.2312 0.1763 0.061 Uiso 1 1 calc R
C39 C 0.0745(3) -0.1512(2) 0.14561(15) 0.0487(9) Uani 1 1 d .
H39 H 0.0279 -0.1856 0.1531 0.058 Uiso 1 1 calc R
C40 C 0.0599(3) -0.0741(3) 0.1214(2) 0.0417(13) Uani 1 1 d .
H40 H 0.0045 -0.0553 0.1134 0.050 Uiso 1 1 calc R
C41 C -0.0368(2) 0.1460(2) 0.17181(12) 0.0318(6) Uani 1 1 d .
C42 C -0.1089(2) 0.0943(2) 0.16827(14) 0.0434(8) Uani 1 1 d .
H42 H -0.1104 0.0466 0.1465 0.052 Uiso 1 1 calc R
C43 C -0.1783(3) 0.1152(3) 0.19775(16) 0.0558(10) Uani 1 1 d .
H43 H -0.2272 0.0815 0.1951 0.067 Uiso 1 1 calc R
C44 C -0.1771(3) 0.1829(3) 0.2301(2) 0.0486(12) Uani 1 1 d .
H44 H -0.2235 0.1944 0.2509 0.058 Uiso 1 1 calc R
C45 C -0.1049(4) 0.2356(3) 0.2320(2) 0.0587(14) Uani 1 1 d .
H45 H -0.1047 0.2845 0.2526 0.070 Uiso 1 1 calc R
C51 C 0.2863(2) 0.3283(2) 0.17110(12) 0.0347(7) Uani 1 1 d .
C52 C 0.2380(3) 0.2556(3) 0.16662(15) 0.0489(10) Uani 1 1 d .
H52 H 0.1886 0.2542 0.1452 0.059 Uiso 1 1 calc R
C53 C 0.2644(4) 0.1838(3) 0.19481(19) 0.0780(16) Uani 1 1 d .
H53 H 0.2332 0.1336 0.1902 0.094 Uiso 1 1 calc R
C54 C 0.3330(6) 0.1828(4) 0.2285(3) 0.082(2) Uani 1 1 d .
H54 H 0.3476 0.1349 0.2483 0.099 Uiso 1 1 calc R
C55 C 0.1090(2) 0.4986(2) 0.11024(15) 0.0309(8) Uani 1 1 d .
C56 C 0.0601(3) 0.4264(3) 0.1231(2) 0.0406(13) Uani 1 1 d .
H56 H 0.0794 0.3718 0.1155 0.049 Uiso 1 1 calc R
C57 C -0.0154(2) 0.4379(3) 0.14676(14) 0.0453(8) Uani 1 1 d .
H57 H -0.0488 0.3905 0.1541 0.054 Uiso 1 1 calc R
C58 C -0.0440(2) 0.5180(3) 0.16027(15) 0.0497(10) Uani 1 1 d .
H58 H -0.0955 0.5243 0.1770 0.060 Uiso 1 1 calc R
C59 C 0.0044(3) 0.5880(3) 0.14869(16) 0.0475(10) Uani 1 1 d .
H59 H -0.0147 0.6423 0.1574 0.057 Uiso 1 1 calc R
C60 C 0.0818(2) 0.5788(2) 0.12413(14) 0.0404(8) Uani 1 1 d .
H60 H 0.1150 0.6265 0.1171 0.049 Uiso 1 1 calc R
C61 C 0.2827(3) 0.1596(3) 0.03769(18) 0.0286(10) Uani 1 1 d .
H61 H 0.2842 0.2020 0.0632 0.034 Uiso 1 1 calc R
C62 C 0.4981(3) 0.1628(3) -0.14752(16) 0.0475(10) Uani 1 1 d .
H62 H 0.5168 0.1087 -0.1569 0.057 Uiso 1 1 calc R
C63 C 0.5461(2) 0.2325(3) -0.15889(16) 0.0525(11) Uani 1 1 d .
H63 H 0.5979 0.2259 -0.1753 0.063 Uiso 1 1 calc R
C64 C 0.27686(19) 0.0333(2) -0.03448(12) 0.0310(6) Uani 1 1 d .
H64 H 0.2731 -0.0098 -0.0595 0.037 Uiso 1 1 calc R
C65 C 0.2161(3) 0.0974(3) -0.03347(19) 0.0314(10) Uani 1 1 d .
H65 H 0.1716 0.0966 -0.0586 0.038 Uiso 1 1 calc R
O1 O 0.28785(14) 0.40973(14) -0.05651(9) 0.0296(5) Uani 1 1 d .
O2 O 0.17022(13) 0.29704(14) -0.06432(9) 0.0271(5) Uani 1 1 d .
O3 O 0.31728(13) 0.25565(13) -0.08349(9) 0.0334(5) Uani 1 1 d .
O4 O 0.24032(17) 0.34773(15) -0.14492(9) 0.0351(6) Uani 1 1 d .
O5 O 0.42045(14) 0.54761(14) -0.06547(9) 0.0275(5) Uani 1 1 d .
O6 O 0.37710(13) 0.69588(14) -0.08314(9) 0.0339(5) Uani 1 1 d .
O7 O 0.46475(15) 0.62515(16) -0.14588(9) 0.0356(6) Uani 1 1 d .
O8 O 0.53386(14) 0.66441(15) -0.05699(9) 0.0305(5) Uani 1 1 d .
O9 O 0.08282(14) 0.20169(14) 0.06671(9) 0.0278(5) Uani 1 1 d .
O10 O 0.12630(13) 0.05333(14) 0.08352(9) 0.0331(5) Uani 1 1 d .
O11 O 0.33264(14) 0.45272(14) 0.06584(9) 0.0282(5) Uani 1 1 d .
O12 O 0.21434(15) 0.34007(14) 0.05834(9) 0.0310(5) Uani 1 1 d .
O13 O 0.26114(17) 0.40328(16) 0.14639(9) 0.0362(6) Uani 1 1 d .
O14 O 0.18542(14) 0.49493(14) 0.08462(9) 0.0350(5) Uani 1 1 d .
O15 O -0.03030(13) 0.08475(15) 0.05797(9) 0.0306(5) Uani 1 1 d .
O16 O 0.03776(15) 0.12366(16) 0.14628(9) 0.0331(5) Uani 1 1 d .
P1 P 0.25086(4) 0.41624(5) 0.08441(3) 0.02336(14) Uani 1 1 d .
P2 P 0.25183(4) 0.33412(5) -0.08290(3) 0.02332(14) Uani 1 1 d .
P3 P 0.45596(4) 0.63050(5) -0.08343(3) 0.02393(15) Uani 1 1 d .
P4 P 0.04734(4) 0.11848(5) 0.08441(3) 0.02316(15) Uani 1 1 d .
Cu1 Cu 0.37642(2) 0.50024(3) 0.000223(14) 0.02407(7) Uani 1 1 d .
Cu2 Cu 0.12762(2) 0.24933(3) 0.001446(14) 0.02369(7) Uani 1 1 d .
N2 N 0.46638(15) 0.40999(16) -0.00001(10) 0.0241(5) Uani 1 1 d .
N4 N 0.21824(16) 0.15976(16) 0.00151(10) 0.0252(5) Uani 1 1 d .
C66 C -0.0337(3) 0.2160(3) 0.20361(15) 0.0489(9) Uani 1 1 d .
H66 H 0.0152 0.2498 0.2061 0.059 Uiso 1 1 calc R
C67 C 0.3584(3) 0.3324(3) 0.20381(15) 0.0545(10) Uani 1 1 d .
H67 H 0.3904 0.3823 0.2069 0.065 Uiso 1 1 calc R
C68 C 0.3815(5) 0.2597(5) 0.2319(2) 0.088(2) Uani 1 1 d .
H68 H 0.4304 0.2612 0.2536 0.105 Uiso 1 1 calc R
C2 C 0.65842(19) 0.15283(19) -0.03696(12) 0.0314(6) Uani 1 1 d .
H2 H 0.6152 0.1508 -0.0629 0.038 Uiso 1 1 calc R
C1 C 0.6586(2) 0.2176(2) 0.00034(13) 0.0251(6) Uani 1 1 d U
C3 C 0.7221(3) 0.0915(3) -0.03562(19) 0.0303(10) Uani 1 1 d .
H3 H 0.7204 0.0490 -0.0610 0.036 Uiso 1 1 calc R
N1 N 0.78538(15) 0.09064(15) 0.00024(10) 0.0238(5) Uani 1 1 d .
C4 C 0.7867(3) 0.1515(3) 0.03709(18) 0.0282(9) Uani 1 1 d .
H4 H 0.8297 0.1503 0.0632 0.034 Uiso 1 1 calc R
C5 C 0.72597(19) 0.21621(19) 0.03765(12) 0.0317(6) Uani 1 1 d .
H5 H 0.7302 0.2588 0.0630 0.038 Uiso 1 1 calc R
C46 C 0.4098(2) -0.0326(2) 0.00198(13) 0.0260(7) Uani 1 1 d U
C47 C 0.49522(19) -0.01459(19) -0.00895(13) 0.0310(6) Uani 1 1 d .
H47 H 0.5120 0.0412 -0.0157 0.037 Uiso 1 1 calc R
C49 C 0.4554(3) -0.1812(2) 0.01234(18) 0.0255(9) Uani 1 1 d .
H49 H 0.4419 -0.2376 0.0196 0.031 Uiso 1 1 calc R
C48 C 0.5552(3) -0.0811(2) -0.00971(17) 0.0254(9) Uani 1 1 d .
H48 H 0.6111 -0.0684 -0.0186 0.030 Uiso 1 1 calc R
C50 C 0.39129(18) -0.11839(19) 0.01272(13) 0.0317(7) Uani 1 1 d .
H50 H 0.3356 -0.1339 0.0202 0.038 Uiso 1 1 calc R
N3 N 0.53645(15) -0.15992(15) 0.00143(10) 0.0224(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N2 C6 C7 125.5(4) . .
N2 C6 H6 117.2 . .
C7 C6 H6 117.2 . .
C6 C7 C8 117.3(3) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C9 C8 C7 119.6(3) . .
C9 C8 C1 120.3(3) . .
C7 C8 C1 120.0(3) . .
C10 C9 C8 119.7(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 121.8(4) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C16 C11 O3 123.2(3) . .
C16 C11 C12 121.5(3) . .
O3 C11 C12 115.1(3) . .
C62 C12 C11 119.0(3) . .
C62 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C61 118.6(3) . .
C14 C13 H13 120.7 . .
C61 C13 H13 120.7 . .
C13 C14 C64 119.7(3) . .
C13 C14 C46 120.5(3) . .
C64 C14 C46 119.8(3) . .
C63 C15 C16 120.1(4) . .
C63 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C11 C16 C15 118.7(4) . .
C11 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C18 C17 C22 120.9(4) . .
C18 C17 O4 117.5(3) . .
C22 C17 O4 121.5(3) . .
C17 C18 C19 120.2(5) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 118.2(6) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C19 C20 C21 124.6(6) . .
C19 C20 H20 117.7 . .
C21 C20 H20 117.7 . .
C20 C21 C22 117.3(5) . .
C20 C21 H21 121.4 . .
C22 C21 H21 121.4 . .
C17 C22 C21 118.7(4) . .
C17 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C24 C23 O6 123.9(3) . .
C24 C23 C28 121.0(3) . .
O6 C23 C28 115.0(3) . .
C23 C24 C25 119.4(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 120.3(4) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.0(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.2(4) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C23 C28 C27 119.1(4) . .
C23 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C34 C29 C30 121.2(3) . .
C34 C29 O7 121.5(3) . .
C30 C29 O7 117.2(3) . .
C29 C30 C31 119.3(4) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C32 C31 C30 119.9(5) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 122.5(5) . .
C31 C32 H32 118.8 . .
C33 C32 H32 118.8 . .
C34 C33 C32 117.6(4) . .
C34 C33 H33 121.2 . .
C32 C33 H33 121.2 . .
C29 C34 C33 119.5(4) . .
C29 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C36 C35 O10 116.7(3) . .
C36 C35 C40 120.2(4) . .
O10 C35 C40 123.1(4) . .
C35 C36 C37 120.2(4) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C38 C37 C36 119.8(4) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C40 122.2(4) . .
C38 C39 H39 118.9 . .
C40 C39 H39 118.9 . .
C39 C40 C35 117.6(5) . .
C39 C40 H40 121.2 . .
C35 C40 H40 121.2 . .
C66 C41 C42 121.3(3) . .
C66 C41 O16 117.8(3) . .
C42 C41 O16 120.7(3) . .
C43 C42 C41 118.4(4) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
C44 C43 C42 122.0(4) . .
C44 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
C43 C44 C45 118.7(4) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C44 C45 C66 120.9(4) . .
C44 C45 H45 119.5 . .
C66 C45 H45 119.5 . .
C52 C51 C67 121.6(4) . .
C52 C51 O13 121.4(3) . .
C67 C51 O13 116.8(3) . .
C51 C52 C53 118.5(4) . .
C51 C52 H52 120.8 . .
C53 C52 H52 120.8 . .
C54 C53 C52 123.6(5) . .
C54 C53 H53 118.2 . .
C52 C53 H53 118.2 . .
C53 C54 C68 116.0(5) . .
C53 C54 H54 122.0 . .
C68 C54 H54 122.0 . .
C60 C55 O14 116.1(3) . .
C60 C55 C56 119.8(4) . .
O14 C55 C56 124.1(3) . .
C57 C56 C55 119.0(4) . .
C57 C56 H56 120.5 . .
C55 C56 H56 120.5 . .
C56 C57 C58 121.7(4) . .
C56 C57 H57 119.1 . .
C58 C57 H57 119.1 . .
C59 C58 C57 119.2(3) . .
C59 C58 H58 120.4 . .
C57 C58 H58 120.4 . .
C58 C59 C60 120.6(4) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C55 C60 C59 119.5(4) . .
C55 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
N4 C61 C13 122.5(4) . .
N4 C61 H61 118.8 . .
C13 C61 H61 118.8 . .
C63 C62 C12 120.6(4) . .
C63 C62 H62 119.7 . .
C12 C62 H62 119.7 . .
C62 C63 C15 120.0(3) . .
C62 C63 H63 120.0 . .
C15 C63 H63 120.0 . .
C14 C64 C65 118.3(3) . .
C14 C64 H64 120.9 . .
C65 C64 H64 120.9 . .
N4 C65 C64 123.2(4) . .
N4 C65 H65 118.4 . .
C64 C65 H65 118.4 . .
P2 O1 Cu1 161.63(15) . .
P2 O2 Cu2 137.23(14) . .
C11 O3 P2 125.9(2) . .
C17 O4 P2 125.5(2) . .
P3 O5 Cu1 136.98(15) . .
C23 O6 P3 125.6(2) . .
C29 O7 P3 125.2(2) . .
P4 O9 Cu2 136.99(14) . .
C35 O10 P4 126.5(2) . .
P1 O11 Cu1 137.62(14) . .
P1 O12 Cu2 161.81(15) . .
C51 O13 P1 125.2(2) . .
C55 O14 P1 126.5(2) . .
P4 O15 Cu1 160.95(15) . 3_445
C41 O16 P4 125.7(2) . .
O12 P1 O11 119.27(14) . .
O12 P1 O14 112.85(13) . .
O11 P1 O14 105.05(12) . .
O12 P1 O13 111.69(13) . .
O11 P1 O13 107.82(13) . .
O14 P1 O13 97.85(13) . .
O1 P2 O2 119.08(14) . .
O1 P2 O3 112.97(13) . .
O2 P2 O3 104.88(12) . .
O1 P2 O4 112.07(13) . .
O2 P2 O4 107.37(13) . .
O3 P2 O4 98.21(13) . .
O8 P3 O5 118.93(14) . .
O8 P3 O6 113.01(13) . .
O5 P3 O6 105.15(12) . .
O8 P3 O7 112.17(13) . .
O5 P3 O7 107.79(13) . .
O6 P3 O7 97.45(13) . .
O15 P4 O9 118.98(14) . .
O15 P4 O16 111.78(13) . .
O9 P4 O16 107.73(13) . .
O15 P4 O10 112.87(13) . .
O9 P4 O10 104.96(12) . .
O16 P4 O10 98.34(13) . .
O5 Cu1 O11 179.88(13) . .
O5 Cu1 N1 90.14(10) . 3_455
O11 Cu1 N1 89.99(10) . 3_455
O5 Cu1 N2 89.88(10) . .
O11 Cu1 N2 89.99(10) . .
N1 Cu1 N2 179.67(13) 3_455 .
O5 Cu1 O1 85.38(8) . .
O11 Cu1 O1 94.62(8) . .
N1 Cu1 O1 91.33(9) 3_455 .
N2 Cu1 O1 88.34(9) . .
O5 Cu1 O15 95.32(8) . 3
O11 Cu1 O15 84.68(8) . 3
N1 Cu1 O15 91.44(9) 3_455 3
N2 Cu1 O15 88.88(9) . 3
O1 Cu1 O15 177.14(10) . 3
O2 Cu2 O9 178.95(11) . .
O2 Cu2 N4 90.41(10) . .
O9 Cu2 N4 90.31(10) . .
O2 Cu2 N3 89.51(10) . 3_455
O9 Cu2 N3 89.77(10) . 3_455
N4 Cu2 N3 179.79(13) . 3_455
O2 Cu2 O12 95.25(8) . .
O9 Cu2 O12 85.49(9) . .
N4 Cu2 O12 91.75(9) . .
N3 Cu2 O12 88.07(9) 3_455 .
C6 N2 C10 115.8(3) . .
C6 N2 Cu1 122.8(2) . .
C10 N2 Cu1 121.4(2) . .
C65 N4 C61 117.7(4) . .
C65 N4 Cu2 121.2(3) . .
C61 N4 Cu2 121.1(3) . .
C41 C66 C45 118.5(4) . .
C41 C66 H66 120.7 . .
C45 C66 H66 120.7 . .
C68 C67 C51 117.9(5) . .
C68 C67 H67 121.1 . .
C51 C67 H67 121.1 . .
C67 C68 C54 122.3(6) . .
C67 C68 H68 118.8 . .
C54 C68 H68 118.8 . .
C3 C2 C1 120.3(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C5 C1 C2 116.1(3) . .
C5 C1 C8 121.9(3) . .
C2 C1 C8 122.0(3) . .
C2 C3 N1 122.9(4) . .
C2 C3 H3 118.5 . .
N1 C3 H3 118.5 . .
C4 N1 C3 118.2(4) . .
C4 N1 Cu1 120.6(3) . 3_545
C3 N1 Cu1 121.2(3) . 3_545
N1 C4 C5 122.2(4) . .
N1 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C4 C5 C1 120.2(3) . .
C4 C5 H5 119.9 . .
C1 C5 H5 119.9 . .
C47 C46 C50 115.9(3) . .
C47 C46 C14 122.2(3) . .
C50 C46 C14 122.0(3) . .
C46 C47 C48 119.6(3) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
N3 C49 C50 120.3(3) . .
N3 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
N3 C48 C47 123.1(4) . .
N3 C48 H48 118.5 . .
C47 C48 H48 118.5 . .
C49 C50 C46 121.1(3) . .
C49 C50 H50 119.4 . .
C46 C50 H50 119.4 . .
C48 N3 C49 120.0(3) . .
C48 N3 Cu2 120.3(2) . 3_545
C49 N3 Cu2 119.7(2) . 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 N2 1.330(5) .
C6 C7 1.355(5) .
C6 H6 0.9300 .
C7 C8 1.375(4) .
C7 H7 0.9300 .
C8 C9 1.368(4) .
C8 C1 1.490(4) .
C9 C10 1.358(5) .
C9 H9 0.9300 .
C10 N2 1.376(5) .
C10 H10 0.9300 .
C11 C16 1.343(6) .
C11 O3 1.395(4) .
C11 C12 1.389(5) .
C12 C62 1.375(5) .
C12 H12 0.9300 .
C13 C14 1.368(5) .
C13 C61 1.377(5) .
C13 H13 0.9300 .
C14 C64 1.365(4) .
C14 C46 1.491(4) .
C15 C63 1.372(6) .
C15 C16 1.411(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.374(5) .
C17 C22 1.378(5) .
C17 O4 1.392(4) .
C18 C19 1.375(7) .
C18 H18 0.9300 .
C19 C20 1.313(9) .
C19 H19 0.9300 .
C20 C21 1.385(9) .
C20 H20 0.9300 .
C21 C22 1.389(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.349(6) .
C23 O6 1.393(4) .
C23 C28 1.382(5) .
C24 C25 1.393(5) .
C24 H24 0.9300 .
C25 C26 1.364(6) .
C25 H25 0.9300 .
C26 C27 1.366(6) .
C26 H26 0.9300 .
C27 C28 1.385(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.371(5) .
C29 C30 1.381(5) .
C29 O7 1.389(4) .
C30 C31 1.395(7) .
C30 H30 0.9300 .
C31 C32 1.308(9) .
C31 H31 0.9300 .
C32 C33 1.424(8) .
C32 H32 0.9300 .
C33 C34 1.391(5) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.379(5) .
C35 O10 1.380(4) .
C35 C40 1.423(6) .
C36 C37 1.390(5) .
C36 H36 0.9300 .
C37 C38 1.373(6) .
C37 H37 0.9300 .
C38 C39 1.375(6) .
C38 H38 0.9300 .
C39 C40 1.372(6) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C66 1.365(5) .
C41 C42 1.387(5) .
C41 O16 1.399(4) .
C42 C43 1.380(5) .
C42 H42 0.9300 .
C43 C44 1.345(7) .
C43 H43 0.9300 .
C44 C45 1.396(8) .
C44 H44 0.9300 .
C45 C66 1.383(6) .
C45 H45 0.9300 .
C51 C52 1.369(5) .
C51 C67 1.380(5) .
C51 O13 1.384(4) .
C52 C53 1.392(6) .
C52 H52 0.9300 .
C53 C54 1.351(10) .
C53 H53 0.9300 .
C54 C68 1.423(10) .
C54 H54 0.9300 .
C55 C60 1.376(5) .
C55 O14 1.382(4) .
C55 C56 1.409(6) .
C56 C57 1.356(6) .
C56 H56 0.9300 .
C57 C58 1.380(6) .
C57 H57 0.9300 .
C58 C59 1.371(6) .
C58 H58 0.9300 .
C59 C60 1.388(5) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 N4 1.343(5) .
C61 H61 0.9300 .
C62 C63 1.363(6) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.382(5) .
C64 H64 0.9300 .
C65 N4 1.324(5) .
C65 H65 0.9300 .
O1 P2 1.466(2) .
O1 Cu1 2.427(2) .
O2 P2 1.493(2) .
O2 Cu2 1.976(2) .
O3 P2 1.599(2) .
O4 P2 1.604(2) .
O5 P3 1.491(2) .
O5 Cu1 1.981(2) .
O6 P3 1.602(2) .
O7 P3 1.609(2) .
O8 P3 1.470(2) .
O9 P4 1.493(2) .
O9 Cu2 1.978(2) .
O10 P4 1.601(2) .
O11 P1 1.492(2) .
O11 Cu1 1.979(2) .
O12 P1 1.472(2) .
O12 Cu2 2.416(2) .
O13 P1 1.600(2) .
O14 P1 1.601(2) .
O15 P4 1.466(2) .
O15 Cu1 2.430(2) 3_445
O16 P4 1.596(2) .
Cu1 N1 2.007(2) 3_455
Cu1 N2 1.993(3) .
Cu1 O15 2.430(2) 3
Cu2 N4 1.993(3) .
Cu2 N3 2.012(2) 3_455
C66 H66 0.9300 .
C67 C68 1.387(8) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C2 C3 1.382(5) .
C2 C1 1.393(5) .
C2 H2 0.9300 .
C1 C5 1.395(4) .
C3 N1 1.325(5) .
C3 H3 0.9300 .
N1 C4 1.340(5) .
N1 Cu1 2.007(2) 3_545
C4 C5 1.389(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C46 C47 1.401(4) .
C46 C50 1.403(4) .
C47 C48 1.402(5) .
C47 H47 0.9300 .
C49 N3 1.347(5) .
C49 C50 1.404(5) .
C49 H49 0.9300 .
C48 N3 1.303(5) .
C48 H48 0.9300 .
C50 H50 0.9300 .
N3 Cu2 2.012(2) 3_545
