#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:54:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003125.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_7003125
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Azhakar, Ramachandran'
'Senapati, Tapas'
'Thilagar, Pakkirisamy'
'Ghosh, Surajit'
'Verma, Sandeep'
'Boomishankar, Ramamoorthy'
'Steiner, Alexander'
'Kögerler, Paul'
_publ_section_title
;
 Synthesis, structure, magnetism and nuclease activity of tetranuclear
 copper(ii) phosphonates containing ancillary 2,2′-bipyridine or
 1,10-phenanthroline ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1150
_journal_page_last               1160
_journal_paper_doi               10.1039/b712876b
_journal_year                    2008
_chemical_formula_sum            'C52 H67 Cu4 N11 O22 P2'
_chemical_formula_weight         1514.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.0510(10)
_cell_angle_beta                 87.4410(10)
_cell_angle_gamma                78.3510(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3151(10)
_cell_length_b                   15.0690(11)
_cell_length_c                   32.232(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6256.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46469
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parellelopiped
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1652
_refine_ls_number_reflns         21846
_refine_ls_number_restraints     1866
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0906P)²+25.6735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                18154
_reflns_number_total             21846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712876b.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6256.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003125
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85865(5) 0.65105(4) 0.653805(19) 0.02360(14) Uani 1 1 d . . .
Cu2 Cu 0.87990(5) 0.71984(4) 0.54228(2) 0.02568(15) Uani 1 1 d . . .
Cu3 Cu 0.65913(5) 0.92355(4) 0.640615(19) 0.02354(14) Uani 1 1 d . . .
Cu4 Cu 0.69287(5) 0.90191(5) 0.536014(19) 0.02591(15) Uani 1 1 d . . .
Cu5 Cu 0.66602(5) 0.90188(5) 0.81929(2) 0.03501(17) Uani 1 1 d . . .
Cu6 Cu 0.73205(7) 0.87375(8) 0.92717(3) 0.0606(3) Uani 1 1 d . . .
Cu7 Cu 0.85181(5) 0.61919(5) 0.82908(2) 0.03114(16) Uani 1 1 d . . .
Cu8 Cu 0.82837(7) 0.65397(8) 0.93387(3) 0.0627(3) Uani 1 1 d . . .
P1 P 0.65207(10) 0.74303(10) 0.60561(4) 0.0241(3) Uani 1 1 d U B .
P2 P 0.88459(10) 0.84410(9) 0.61209(4) 0.0233(3) Uani 1 1 d U . .
P3 P 0.64898(12) 0.70957(13) 0.87085(5) 0.0402(4) Uani 1 1 d U . .
P4 P 0.88129(11) 0.80847(11) 0.85223(4) 0.0315(3) Uani 1 1 d U . .
O1 O 0.9298(3) 0.7996(3) 0.57449(11) 0.0277(7) Uani 1 1 d U . .
O2 O 0.8798(3) 0.7750(2) 0.65225(11) 0.0249(7) Uani 1 1 d U . .
O3 O 0.7781(3) 0.9055(3) 0.60267(11) 0.0255(7) Uani 1 1 d U . .
O4 O 0.6329(3) 0.8003(2) 0.64181(11) 0.0254(7) Uani 1 1 d U . .
O5 O 0.6321(3) 0.8019(3) 0.56283(11) 0.0283(7) Uani 1 1 d U . .
O6 O 0.7607(3) 0.6835(2) 0.60819(11) 0.0258(7) Uani 1 1 d U . .
O7 O 0.7284(3) 0.6760(3) 0.70657(11) 0.0298(8) Uani 1 1 d . . .
O8 O 0.7431(3) 0.8843(3) 0.70215(11) 0.0287(7) Uani 1 1 d . . .
O9 O 0.7897(3) 0.8190(3) 0.50919(11) 0.0294(8) Uani 1 1 d . . .
H9 H 0.7940 0.8262 0.4794 0.035 Uiso 1 1 calc R . .
O10 O 0.7048(3) 0.6717(3) 0.83258(12) 0.0358(8) Uani 1 1 d U . .
O11 O 0.6448(3) 0.8121(3) 0.86784(13) 0.0421(10) Uani 1 1 d U . .
O12 O 0.6952(4) 0.6565(4) 0.91163(14) 0.0515(11) Uani 1 1 d U . .
O13 O 0.8897(3) 0.7041(3) 0.86237(12) 0.0344(8) Uani 1 1 d U . .
O14 O 0.8506(3) 0.8538(3) 0.89069(13) 0.0405(9) Uani 1 1 d U . .
O15 O 0.8103(3) 0.8495(3) 0.81448(11) 0.0315(8) Uani 1 1 d U . .
O16 O 0.6277(3) 0.8100(3) 0.77001(12) 0.0342(8) Uani 1 1 d . . .
O17 O 0.8626(3) 0.7065(3) 0.76590(11) 0.0310(8) Uani 1 1 d . . .
O18 O 0.7740(4) 0.7576(5) 0.96037(15) 0.0724(16) Uani 1 1 d . . .
H18 H 0.7679 0.7514 0.9901 0.087 Uiso 1 1 calc R . .
N1 N 0.8660(4) 0.5166(3) 0.65549(15) 0.0302(9) Uani 1 1 d U . .
N2 N 0.9825(3) 0.6021(3) 0.69032(14) 0.0286(9) Uani 1 1 d U . .
N3 N 0.8272(3) 0.6226(3) 0.51933(14) 0.0302(9) Uani 1 1 d U . .
N4 N 0.9831(3) 0.6083(3) 0.56677(14) 0.0279(9) Uani 1 1 d U . .
N5 N 0.5246(3) 0.9606(3) 0.66951(14) 0.0263(9) Uani 1 1 d U . .
N6 N 0.6488(3) 1.0602(3) 0.63207(14) 0.0283(9) Uani 1 1 d U . .
N7 N 0.5654(3) 0.9945(3) 0.54594(14) 0.0278(9) Uani 1 1 d U . .
N8 N 0.7414(3) 1.0181(3) 0.51289(13) 0.0278(9) Uani 1 1 d U . .
N9 N 0.5243(4) 0.9770(4) 0.82281(17) 0.0425(12) Uani 1 1 d U . .
N10 N 0.6834(4) 1.0138(4) 0.77872(16) 0.0398(11) Uani 1 1 d U . .
N11 N 0.5918(5) 0.9007(8) 0.9530(2) 0.103(3) Uani 1 1 d U . .
N12 N 0.6872(5) 1.0040(6) 0.8988(2) 0.073(2) Uani 1 1 d U . .
N13 N 0.9713(5) 0.6407(8) 0.9529(2) 0.102(3) Uani 1 1 d U . .
N14 N 0.8791(5) 0.5200(6) 0.9268(2) 0.076(2) Uani 1 1 d U . .
N15 N 0.9938(4) 0.5400(3) 0.83222(15) 0.0336(10) Uani 1 1 d U . .
N16 N 0.8237(4) 0.5104(4) 0.80694(16) 0.0384(11) Uani 1 1 d U . .
C1 C 0.5596(4) 0.6686(4) 0.61189(17) 0.0291(11) Uani 1 1 d U . .
H1 H 0.5796 0.6236 0.5917 0.035 Uiso 1 1 calc R A 1
C2 C 0.4478(10) 0.7257(9) 0.5995(4) 0.040(3) Uiso 0.518(8) 1 d PU B 1
H2A H 0.4283 0.7747 0.6172 0.048 Uiso 0.518(8) 1 calc PR B 1
H2B H 0.4487 0.7551 0.5698 0.048 Uiso 0.518(8) 1 calc PR B 1
C3 C 0.3667(11) 0.6634(10) 0.6053(5) 0.046(3) Uiso 0.518(8) 1 d PU B 1
H3A H 0.2972 0.7019 0.6010 0.055 Uiso 0.518(8) 1 calc PR B 1
H3B H 0.3788 0.6214 0.5841 0.055 Uiso 0.518(8) 1 calc PR B 1
C4 C 0.3722(11) 0.6090(10) 0.6481(5) 0.054(3) Uiso 0.518(8) 1 d PU B 1
H4A H 0.3214 0.5686 0.6504 0.064 Uiso 0.518(8) 1 calc PR B 1
H4B H 0.3527 0.6514 0.6690 0.064 Uiso 0.518(8) 1 calc PR B 1
C5 C 0.4776(11) 0.5502(10) 0.6590(5) 0.054(3) Uiso 0.518(8) 1 d PU B 1
H5A H 0.4965 0.5042 0.6397 0.065 Uiso 0.518(8) 1 calc PR B 1
H5B H 0.4772 0.5176 0.6881 0.065 Uiso 0.518(8) 1 calc PR B 1
C6 C 0.5555(9) 0.6151(8) 0.6544(4) 0.037(3) Uiso 0.518(8) 1 d PU B 1
H6A H 0.5373 0.6582 0.6750 0.044 Uiso 0.518(8) 1 calc PR B 1
H6B H 0.6246 0.5781 0.6614 0.044 Uiso 0.518(8) 1 calc PR B 1
C2' C 0.4513(10) 0.7178(9) 0.6179(4) 0.033(3) Uiso 0.482(8) 1 d PU B 2
H2'1 H 0.4310 0.7652 0.5933 0.040 Uiso 0.482(8) 1 calc PR B 2
H2'2 H 0.4471 0.7489 0.6430 0.040 Uiso 0.482(8) 1 calc PR B 2
C3' C 0.3771(11) 0.6505(10) 0.6235(5) 0.040(3) Uiso 0.482(8) 1 d PU B 2
H3'1 H 0.3910 0.6084 0.6503 0.048 Uiso 0.482(8) 1 calc PR B 2
H3'2 H 0.3056 0.6849 0.6245 0.048 Uiso 0.482(8) 1 calc PR B 2
C4' C 0.3895(11) 0.5959(10) 0.5877(4) 0.045(3) Uiso 0.482(8) 1 d PU B 2
H4'1 H 0.3668 0.6377 0.5615 0.054 Uiso 0.482(8) 1 calc PR B 2
H4'2 H 0.3443 0.5505 0.5929 0.054 Uiso 0.482(8) 1 calc PR B 2
C5' C 0.4984(11) 0.5462(10) 0.5815(5) 0.050(3) Uiso 0.482(8) 1 d PU B 2
H5'1 H 0.5025 0.5143 0.5567 0.060 Uiso 0.482(8) 1 calc PR B 2
H5'2 H 0.5197 0.4997 0.6064 0.060 Uiso 0.482(8) 1 calc PR B 2
C6' C 0.5702(11) 0.6149(9) 0.5751(4) 0.042(3) Uiso 0.482(8) 1 d PU B 2
H6'1 H 0.6420 0.5819 0.5728 0.050 Uiso 0.482(8) 1 calc PR B 2
H6'2 H 0.5531 0.6577 0.5487 0.050 Uiso 0.482(8) 1 calc PR B 2
C7 C 0.9725(4) 0.9163(4) 0.62139(17) 0.0273(10) Uani 1 1 d U . .
H7 H 0.9668 0.9669 0.5970 0.033 Uiso 1 1 calc R . .
C8 C 1.0846(4) 0.8651(4) 0.62272(19) 0.0314(11) Uani 1 1 d U . .
H8A H 1.0947 0.8169 0.6476 0.038 Uiso 1 1 calc R . .
H8B H 1.1009 0.8351 0.5973 0.038 Uiso 1 1 calc R . .
C9 C 1.1567(4) 0.9311(4) 0.6247(2) 0.0355(12) Uani 1 1 d U . .
H9A H 1.1504 0.9766 0.5988 0.043 Uiso 1 1 calc R . .
H9B H 1.2284 0.8967 0.6265 0.043 Uiso 1 1 calc R . .
C10 C 1.1310(5) 0.9807(5) 0.6628(2) 0.0414(13) Uani 1 1 d U . .
H10A H 1.1460 0.9360 0.6888 0.050 Uiso 1 1 calc R . .
H10B H 1.1750 1.0266 0.6623 0.050 Uiso 1 1 calc R . .
C11 C 1.0193(5) 1.0283(4) 0.6635(2) 0.0400(13) Uani 1 1 d U . .
H11A H 1.0063 1.0782 0.6393 0.048 Uiso 1 1 calc R . .
H11B H 1.0044 1.0560 0.6895 0.048 Uiso 1 1 calc R . .
C12 C 0.9480(4) 0.9615(4) 0.66131(18) 0.0322(11) Uani 1 1 d U . .
H12A H 0.8758 0.9947 0.6609 0.039 Uiso 1 1 calc R . .
H12B H 0.9572 0.9138 0.6864 0.039 Uiso 1 1 calc R . .
C20 C 0.8018(5) 0.4795(4) 0.6358(2) 0.0421(14) Uani 1 1 d U . .
H20 H 0.7467 0.5188 0.6204 0.051 Uiso 1 1 calc R . .
C21 C 0.8133(5) 0.3864(5) 0.6374(3) 0.0524(17) Uani 1 1 d U . .
H21 H 0.7664 0.3617 0.6234 0.063 Uiso 1 1 calc R . .
C22 C 0.8928(6) 0.3300(5) 0.6593(2) 0.0508(16) Uani 1 1 d U . .
H22 H 0.9023 0.2655 0.6604 0.061 Uiso 1 1 calc R . .
C23 C 0.9599(5) 0.3673(4) 0.6800(2) 0.0466(15) Uani 1 1 d U . .
H23 H 1.0151 0.3289 0.6957 0.056 Uiso 1 1 calc R . .
C24 C 0.9446(5) 0.4613(4) 0.67719(18) 0.0347(12) Uani 1 1 d U . .
C25 C 1.0126(5) 0.5100(4) 0.69583(18) 0.0350(12) Uani 1 1 d U . .
C26 C 1.1045(5) 0.4671(5) 0.7157(2) 0.0461(14) Uani 1 1 d U . .
H26 H 1.1252 0.4023 0.7195 0.055 Uiso 1 1 calc R . .
C27 C 1.1644(5) 0.5200(5) 0.7298(2) 0.0469(15) Uani 1 1 d U . .
H27 H 1.2278 0.4920 0.7429 0.056 Uiso 1 1 calc R . .
C28 C 1.1330(5) 0.6132(5) 0.72494(19) 0.0401(13) Uani 1 1 d U . .
H28 H 1.1736 0.6504 0.7349 0.048 Uiso 1 1 calc R . .
C29 C 1.0408(4) 0.6522(4) 0.70521(17) 0.0337(12) Uani 1 1 d U . .
H29 H 1.0181 0.7168 0.7022 0.040 Uiso 1 1 calc R . .
C30 C 0.7433(4) 0.6375(4) 0.49575(18) 0.0355(12) Uani 1 1 d U . .
H30 H 0.7093 0.6990 0.4870 0.043 Uiso 1 1 calc R . .
C31 C 0.7043(5) 0.5682(5) 0.4838(2) 0.0455(15) Uani 1 1 d U . .
H31 H 0.6450 0.5810 0.4669 0.055 Uiso 1 1 calc R . .
C32 C 0.7531(6) 0.4801(5) 0.4968(2) 0.0497(16) Uani 1 1 d U . .
H32 H 0.7272 0.4307 0.4891 0.060 Uiso 1 1 calc R . .
C33 C 0.8404(5) 0.4620(5) 0.5213(2) 0.0431(14) Uani 1 1 d U . .
H33 H 0.8745 0.4008 0.5306 0.052 Uiso 1 1 calc R . .
C34 C 0.8762(4) 0.5358(4) 0.53182(17) 0.0310(11) Uani 1 1 d U . .
C35 C 0.9675(4) 0.5273(4) 0.55763(17) 0.0295(11) Uani 1 1 d U . .
C36 C 1.0319(5) 0.4453(4) 0.5720(2) 0.0395(13) Uani 1 1 d U . .
H36 H 1.0189 0.3891 0.5657 0.047 Uiso 1 1 calc R . .
C37 C 1.1157(5) 0.4462(5) 0.5958(2) 0.0454(14) Uani 1 1 d U . .
H37 H 1.1610 0.3907 0.6061 0.054 Uiso 1 1 calc R . .
C38 C 1.1325(5) 0.5293(5) 0.6042(2) 0.0415(13) Uani 1 1 d U . .
H38 H 1.1899 0.5315 0.6202 0.050 Uiso 1 1 calc R . .
C39 C 1.0657(4) 0.6081(4) 0.58925(17) 0.0324(11) Uani 1 1 d U . .
H39 H 1.0782 0.6649 0.5950 0.039 Uiso 1 1 calc R . .
C40 C 0.4674(4) 0.9035(4) 0.68926(17) 0.0312(11) Uani 1 1 d U . .
H40 H 0.4886 0.8397 0.6883 0.037 Uiso 1 1 calc R . .
C41 C 0.3786(4) 0.9335(4) 0.71109(19) 0.0355(12) Uani 1 1 d U . .
H41 H 0.3402 0.8909 0.7253 0.043 Uiso 1 1 calc R . .
C42 C 0.3466(4) 1.0253(4) 0.7120(2) 0.0380(13) Uani 1 1 d U . .
H42 H 0.2854 1.0474 0.7266 0.046 Uiso 1 1 calc R . .
C43 C 0.4040(4) 1.0853(4) 0.6915(2) 0.0365(12) Uani 1 1 d U . .
H43 H 0.3826 1.1493 0.6916 0.044 Uiso 1 1 calc R . .
C44 C 0.4941(4) 1.0511(4) 0.67054(18) 0.0314(11) Uani 1 1 d U . .
C45 C 0.5625(4) 1.1078(4) 0.64806(18) 0.0313(11) Uani 1 1 d U . .
C46 C 0.5425(5) 1.2027(4) 0.6429(2) 0.0447(14) Uani 1 1 d U . .
H46 H 0.4813 1.2351 0.6541 0.054 Uiso 1 1 calc R . .
C47 C 0.6121(5) 1.2495(5) 0.6213(2) 0.0479(15) Uani 1 1 d U . .
H47 H 0.5991 1.3146 0.6173 0.057 Uiso 1 1 calc R . .
C48 C 0.7010(5) 1.2008(4) 0.6055(2) 0.0425(14) Uani 1 1 d U . .
H48 H 0.7503 1.2317 0.5907 0.051 Uiso 1 1 calc R . .
C49 C 0.7169(4) 1.1062(4) 0.61167(18) 0.0329(12) Uani 1 1 d U . .
H49 H 0.7782 1.0727 0.6010 0.039 Uiso 1 1 calc R . .
C50 C 0.4786(4) 0.9749(4) 0.56438(17) 0.0306(11) Uani 1 1 d U . .
H50 H 0.4738 0.9126 0.5726 0.037 Uiso 1 1 calc R . .
C51 C 0.3959(4) 1.0427(4) 0.57174(18) 0.0366(12) Uani 1 1 d U . .
H51 H 0.3354 1.0270 0.5851 0.044 Uiso 1 1 calc R . .
C52 C 0.4022(4) 1.1326(5) 0.5596(2) 0.0400(13) Uani 1 1 d U . .
H52 H 0.3467 1.1801 0.5651 0.048 Uiso 1 1 calc R . .
C53 C 0.4902(5) 1.1537(4) 0.53928(19) 0.0366(12) Uani 1 1 d U . .
H53 H 0.4949 1.2156 0.5295 0.044 Uiso 1 1 calc R . .
C54 C 0.5714(4) 1.0826(4) 0.53347(16) 0.0286(11) Uani 1 1 d U . .
C55 C 0.6727(4) 1.0967(4) 0.51454(17) 0.0291(11) Uani 1 1 d U . .
C56 C 0.6966(5) 1.1815(4) 0.50202(19) 0.0361(12) Uani 1 1 d U . .
H56 H 0.6464 1.2358 0.5027 0.043 Uiso 1 1 calc R . .
C57 C 0.7960(5) 1.1857(4) 0.4883(2) 0.0394(13) Uani 1 1 d U . .
H57 H 0.8149 1.2433 0.4797 0.047 Uiso 1 1 calc R . .
C58 C 0.8667(5) 1.1061(4) 0.48717(19) 0.0372(12) Uani 1 1 d U . .
H58 H 0.9353 1.1079 0.4781 0.045 Uiso 1 1 calc R . .
C59 C 0.8366(4) 1.0235(4) 0.49945(17) 0.0321(11) Uani 1 1 d U . .
H59 H 0.8854 0.9684 0.4983 0.039 Uiso 1 1 calc R . .
C60 C 0.5179(5) 0.6962(7) 0.8693(3) 0.064(2) Uani 1 1 d U . .
H60 H 0.4862 0.7414 0.8451 0.077 Uiso 1 1 calc R . .
C61 C 0.4570(5) 0.7236(7) 0.9086(3) 0.067(2) Uani 1 1 d U . .
H61A H 0.4678 0.7843 0.9134 0.081 Uiso 1 1 calc R . .
H61B H 0.4819 0.6784 0.9335 0.081 Uiso 1 1 calc R . .
C62 C 0.3414(7) 0.7276(9) 0.9030(4) 0.094(3) Uani 1 1 d U . .
H62 H 0.2889 0.7800 0.9046 0.113 Uiso 1 1 calc R . .
C63 C 0.3257(8) 0.6436(9) 0.8951(4) 0.109(4) Uani 1 1 d U . .
H63A H 0.2515 0.6476 0.8912 0.131 Uiso 1 1 calc R . .
H63B H 0.3475 0.5967 0.9198 0.131 Uiso 1 1 calc R . .
C64 C 0.3852(7) 0.6129(9) 0.8556(4) 0.104(4) Uani 1 1 d U . .
H64A H 0.3605 0.6569 0.8303 0.125 Uiso 1 1 calc R . .
H64B H 0.3739 0.5517 0.8518 0.125 Uiso 1 1 calc R . .
C65 C 0.5035(8) 0.6090(9) 0.8617(4) 0.104(3) Uani 1 1 d U . .
H65A H 0.5293 0.5617 0.8858 0.125 Uiso 1 1 calc R . .
H65B H 0.5425 0.5926 0.8362 0.125 Uiso 1 1 calc R . .
C66 C 1.0081(5) 0.8299(5) 0.83759(19) 0.0380(13) Uani 1 1 d U . .
H66 H 1.0563 0.7895 0.8588 0.046 Uiso 1 1 calc R . .
C67 C 1.0464(5) 0.8046(5) 0.79436(18) 0.0373(12) Uani 1 1 d U . .
H67A H 1.0441 0.7396 0.7936 0.045 Uiso 1 1 calc R . .
H67B H 1.0009 0.8429 0.7722 0.045 Uiso 1 1 calc R . .
C68 C 1.1556(5) 0.8193(6) 0.7859(2) 0.0528(17) Uani 1 1 d U . .
H68A H 1.2021 0.7755 0.8061 0.063 Uiso 1 1 calc R . .
H68B H 1.1772 0.8067 0.7573 0.063 Uiso 1 1 calc R . .
C69 C 1.1650(6) 0.9144(6) 0.7897(2) 0.0569(17) Uani 1 1 d U . .
H69A H 1.1246 0.9578 0.7674 0.068 Uiso 1 1 calc R . .
H69B H 1.2377 0.9201 0.7856 0.068 Uiso 1 1 calc R . .
C70 C 1.1271(6) 0.9399(6) 0.8325(2) 0.0536(16) Uani 1 1 d U . .
H70A H 1.1302 1.0047 0.8333 0.064 Uiso 1 1 calc R . .
H70B H 1.1720 0.9011 0.8548 0.064 Uiso 1 1 calc R . .
C71 C 1.0162(5) 0.9260(5) 0.8406(2) 0.0491(15) Uani 1 1 d U . .
H71A H 0.9934 0.9401 0.8690 0.059 Uiso 1 1 calc R . .
H71B H 0.9705 0.9688 0.8198 0.059 Uiso 1 1 calc R . .
C80 C 0.4483(5) 0.9529(5) 0.8472(2) 0.0497(16) Uani 1 1 d U . .
H80 H 0.4592 0.8944 0.8641 0.060 Uiso 1 1 calc R . .
C81 C 0.3533(5) 1.0107(6) 0.8486(3) 0.061(2) Uani 1 1 d U . .
H81 H 0.3004 0.9925 0.8666 0.073 Uiso 1 1 calc R . .
C82 C 0.3368(6) 1.0943(6) 0.8236(3) 0.068(2) Uani 1 1 d U . .
H82 H 0.2717 1.1341 0.8239 0.081 Uiso 1 1 calc R . .
C83 C 0.4139(6) 1.1206(6) 0.7983(3) 0.0589(19) Uani 1 1 d U . .
H83 H 0.4034 1.1786 0.7809 0.071 Uiso 1 1 calc R . .
C84 C 0.5086(5) 1.0602(5) 0.7985(2) 0.0474(16) Uani 1 1 d U . .
C85 C 0.5987(5) 1.0818(5) 0.7740(2) 0.0461(15) Uani 1 1 d U . .
C86 C 0.6013(6) 1.1647(5) 0.7489(2) 0.0565(18) Uani 1 1 d U . .
H86 H 0.5413 1.2114 0.7454 0.068 Uiso 1 1 calc R . .
C87 C 0.6920(6) 1.1790(5) 0.7288(2) 0.0568(18) Uani 1 1 d U . .
H87 H 0.6950 1.2357 0.7117 0.068 Uiso 1 1 calc R . .
C88 C 0.7781(6) 1.1099(5) 0.7340(2) 0.0505(16) Uani 1 1 d U . .
H88 H 0.8413 1.1182 0.7206 0.061 Uiso 1 1 calc R . .
C89 C 0.7699(5) 1.0287(5) 0.75893(19) 0.0419(14) Uani 1 1 d U . .
H89 H 0.8289 0.9809 0.7622 0.050 Uiso 1 1 calc R . .
C90 C 0.5504(8) 0.8412(13) 0.9786(3) 0.131(5) Uani 1 1 d U . .
H90 H 0.5898 0.7822 0.9881 0.157 Uiso 1 1 calc R . .
C91 C 0.4452(10) 0.8654(15) 0.9922(4) 0.160(6) Uani 1 1 d U . .
H91 H 0.4144 0.8246 1.0118 0.192 Uiso 1 1 calc R . .
C92 C 0.3908(8) 0.9514(15) 0.9752(4) 0.156(7) Uani 1 1 d U . .
H92 H 0.3205 0.9686 0.9827 0.188 Uiso 1 1 calc R . .
C93 C 0.4332(7) 1.0096(14) 0.9490(4) 0.158(6) Uani 1 1 d U . .
H93 H 0.3939 1.0678 0.9381 0.189 Uiso 1 1 calc R . .
C94 C 0.5363(7) 0.9856(11) 0.9375(3) 0.115(4) Uani 1 1 d U . .
C95 C 0.5912(7) 1.0460(9) 0.9080(3) 0.100(4) Uani 1 1 d U . .
C96 C 0.5536(8) 1.1384(9) 0.8912(4) 0.112(5) Uani 1 1 d U . .
H96 H 0.4864 1.1687 0.8977 0.134 Uiso 1 1 calc R . .
C97 C 0.6177(12) 1.1826(10) 0.8653(5) 0.128(5) Uani 1 1 d U . .
H97 H 0.5938 1.2447 0.8533 0.153 Uiso 1 1 calc R . .
C98 C 0.7121(10) 1.1417(8) 0.8563(4) 0.102(4) Uani 1 1 d U . .
H98 H 0.7560 1.1738 0.8386 0.122 Uiso 1 1 calc R . .
C99 C 0.7445(8) 1.0525(6) 0.8733(3) 0.075(2) Uani 1 1 d U . .
H99 H 0.8120 1.0231 0.8665 0.090 Uiso 1 1 calc R . .
C100 C 1.0085(8) 0.7077(12) 0.9645(3) 0.119(5) Uani 1 1 d U . .
H100 H 0.9660 0.7666 0.9641 0.142 Uiso 1 1 calc R . .
C101 C 1.1102(9) 0.6925(14) 0.9772(3) 0.146(6) Uani 1 1 d U . .
H101 H 1.1378 0.7407 0.9851 0.175 Uiso 1 1 calc R . .
C102 C 1.1675(8) 0.6092(13) 0.9780(3) 0.137(6) Uani 1 1 d U . .
H102 H 1.2359 0.5983 0.9876 0.165 Uiso 1 1 calc R . .
C103 C 1.1314(7) 0.5369(12) 0.9654(3) 0.133(5) Uani 1 1 d U . .
H103 H 1.1745 0.4783 0.9657 0.159 Uiso 1 1 calc R . .
C104 C 1.0283(6) 0.5536(9) 0.9520(3) 0.099(4) Uani 1 1 d U . .
C105 C 0.9752(7) 0.4900(9) 0.9377(3) 0.096(3) Uani 1 1 d U . .
C106 C 1.0255(9) 0.3972(9) 0.9346(3) 0.099(4) Uani 1 1 d U . .
H106 H 1.0952 0.3740 0.9420 0.119 Uiso 1 1 calc R . .
C107 C 0.9674(9) 0.3464(9) 0.9206(3) 0.102(4) Uani 1 1 d U . .
H107 H 0.9979 0.2849 0.9178 0.122 Uiso 1 1 calc R . .
C108 C 0.8673(10) 0.3764(9) 0.9101(3) 0.104(4) Uani 1 1 d U . .
H108 H 0.8287 0.3369 0.9008 0.125 Uiso 1 1 calc R . .
C109 C 0.8231(8) 0.4673(7) 0.9136(3) 0.077(2) Uani 1 1 d U . .
H109 H 0.7534 0.4910 0.9064 0.092 Uiso 1 1 calc R . .
C110 C 1.0776(5) 0.5601(5) 0.84687(19) 0.0401(13) Uani 1 1 d U . .
H110 H 1.0728 0.6178 0.8560 0.048 Uiso 1 1 calc R . .
C111 C 1.1718(5) 0.4993(5) 0.8492(2) 0.0469(15) Uani 1 1 d U . .
H111 H 1.2302 0.5158 0.8594 0.056 Uiso 1 1 calc R . .
C112 C 1.1793(5) 0.4161(6) 0.8365(2) 0.0544(17) Uani 1 1 d U . .
H112 H 1.2430 0.3739 0.8377 0.065 Uiso 1 1 calc R . .
C113 C 1.0932(5) 0.3939(5) 0.8218(2) 0.0496(15) Uani 1 1 d U . .
H113 H 1.0963 0.3358 0.8133 0.060 Uiso 1 1 calc R . .
C114 C 1.0021(5) 0.4579(4) 0.81976(19) 0.0389(13) Uani 1 1 d U . .
C115 C 0.9046(5) 0.4416(5) 0.8047(2) 0.0426(14) Uani 1 1 d U . .
C116 C 0.8951(7) 0.3626(5) 0.7898(3) 0.0630(19) Uani 1 1 d U . .
H116 H 0.9531 0.3146 0.7884 0.076 Uiso 1 1 calc R . .
C117 C 0.8009(7) 0.3543(6) 0.7771(3) 0.066(2) Uani 1 1 d U . .
H117 H 0.7928 0.3001 0.7671 0.079 Uiso 1 1 calc R . .
C118 C 0.7181(6) 0.4249(6) 0.7790(3) 0.0630(19) Uani 1 1 d U . .
H118 H 0.6524 0.4204 0.7703 0.076 Uiso 1 1 calc R . .
C119 C 0.7321(5) 0.5016(5) 0.7938(2) 0.0481(15) Uani 1 1 d U . .
H119 H 0.6751 0.5507 0.7948 0.058 Uiso 1 1 calc R . .
N30 N 0.0075(4) 0.7885(3) 0.45215(15) 0.0375(11) Uani 1 1 d DU . .
O31 O 0.0720(4) 0.7710(4) 0.42433(16) 0.0643(14) Uani 1 1 d DU . .
O32 O -0.0618(4) 0.8591(3) 0.44631(16) 0.0643(14) Uani 1 1 d DU . .
O33 O 0.0126(3) 0.7371(3) 0.48614(12) 0.0360(8) Uani 1 1 d DU . .
N40 N 0.5605(8) 0.4461(7) 0.5450(3) 0.049(3) Uani 0.50 1 d PDU C -1
O41 O 0.5584(6) 0.3702(6) 0.5310(3) 0.0384(18) Uani 0.50 1 d PDU C -1
O42 O 0.6198(8) 0.4504(7) 0.5729(3) 0.057(2) Uani 0.50 1 d PDU C -1
O43 O 0.4967(8) 0.5185(7) 0.5321(4) 0.068(3) Uani 0.50 1 d PDU C -1
N50 N 0.3465(7) 0.3279(7) 0.7102(3) 0.059(2) Uiso 0.676(9) 1 d PDU D 1
O51 O 0.4248(7) 0.3412(7) 0.7185(3) 0.085(3) Uiso 0.676(9) 1 d PDU D 1
O52 O 0.2936(8) 0.2985(7) 0.7393(3) 0.093(3) Uiso 0.676(9) 1 d PDU D 1
O53 O 0.3111(10) 0.3377(9) 0.6721(3) 0.107(4) Uiso 0.676(9) 1 d PDU D 1
N50' N 0.356(3) 0.365(3) 0.6243(12) 0.172(16) Uiso 0.324(9) 1 d PDU D 2
O51' O 0.428(3) 0.388(3) 0.6023(12) 0.194(16) Uiso 0.324(9) 1 d PDU D 2
O52' O 0.319(5) 0.303(4) 0.6146(19) 0.31(3) Uiso 0.324(9) 1 d PDU D 2
O53' O 0.349(3) 0.393(3) 0.6592(11) 0.180(14) Uiso 0.324(9) 1 d PDU D 2
N60 N 0.4556(6) 0.6705(7) 0.7565(3) 0.040(3) Uani 0.50 1 d PDU E 1
O61 O 0.4430(7) 0.7534(6) 0.7591(3) 0.049(2) Uani 0.50 1 d PDU E 1
O62 O 0.3781(8) 0.6361(9) 0.7567(4) 0.072(4) Uani 0.50 1 d PDU E 1
O63 O 0.5441(6) 0.6234(7) 0.7554(3) 0.052(2) Uani 0.50 1 d PDU E 1
N60' N 0.4815(9) 0.6339(8) 0.7371(4) 0.068(4) Uani 0.50 1 d PDU F 2
O61' O 0.4763(10) 0.7144(7) 0.7415(4) 0.078(4) Uani 0.50 1 d PDU F 2
O62' O 0.4005(8) 0.6026(9) 0.7421(4) 0.078(4) Uani 0.50 1 d PDU F 2
O63' O 0.5650(8) 0.5857(9) 0.7269(5) 0.089(4) Uani 0.50 1 d PDU F 2
N70 N 1.0109(8) 0.1534(7) 0.7806(3) 0.071(3) Uiso 0.706(7) 1 d PDU G 1
O71 O 1.0895(8) 0.1836(8) 0.7930(3) 0.100(3) Uiso 0.706(7) 1 d PDU G 1
O72 O 0.9454(8) 0.1405(8) 0.8060(3) 0.101(3) Uiso 0.706(7) 1 d PDU G 1
O73 O 1.0020(8) 0.1519(7) 0.7455(3) 0.087(3) Uiso 0.706(7) 1 d PDU G 1
N70' N 0.9722(19) 0.161(2) 0.8587(6) 0.093(8) Uiso 0.294(7) 1 d PDU G 2
O71' O 1.053(2) 0.176(3) 0.8396(10) 0.165(14) Uiso 0.294(7) 1 d PDU G 2
O72' O 0.9032(19) 0.1514(19) 0.8354(8) 0.106(8) Uiso 0.294(7) 1 d PDU G 2
O73' O 0.9707(13) 0.1341(12) 0.8956(5) 0.055(4) Uiso 0.294(7) 1 d PDU G 2
N80 N 0.2801(11) 0.2703(9) 0.9290(4) 0.088(4) Uiso 0.585(8) 1 d PDU H 1
O81 O 0.3073(9) 0.3404(7) 0.9344(3) 0.080(3) Uiso 0.585(8) 1 d PDU H 1
O82 O 0.2244(11) 0.2292(9) 0.9531(4) 0.102(4) Uiso 0.585(8) 1 d PDU H 1
O83 O 0.3055(10) 0.2336(9) 0.8959(4) 0.094(4) Uiso 0.585(8) 1 d PDU H 1
N80' N 0.203(2) 0.1450(17) 0.9305(9) 0.137(10) Uiso 0.415(8) 1 d PDU H 2
O81' O 0.1642(16) 0.0788(14) 0.9264(6) 0.109(6) Uiso 0.415(8) 1 d PDU H 2
O82' O 0.180(4) 0.182(3) 0.9622(11) 0.31(2) Uiso 0.415(8) 1 d PDU H 2
O83' O 0.217(3) 0.197(2) 0.8972(10) 0.243(16) Uiso 0.415(8) 1 d PDU H 2
O19 O 0.8258(7) 0.9435(8) 0.9743(3) 0.130(3) Uani 1 1 d . . .
O20 O 0.1919(5) 1.2093(5) 0.6108(3) 0.103(2) Uani 1 1 d . . .
O21 O 0.192(2) 0.2313(19) 0.7208(9) 0.184(9) Uiso 0.50 1 d PU . .
O21' O 0.1609(9) 0.2021(8) 0.6962(4) 0.061(2) Uiso 0.50 1 d PU . .
O22 O 0.8161(13) 0.1446(12) 0.9552(5) 0.110(5) Uiso 0.50 1 d P . .
O22' O 0.4548(9) 0.3770(8) 0.8715(4) 0.064(3) Uiso 0.50 1 d P . .
O23 O 0.4328(8) 0.4288(7) 0.7863(3) 0.051(2) Uiso 0.50 1 d P . .
O23' O 0.5688(15) 0.4107(13) 0.6894(6) 0.127(5) Uiso 0.50 1 d P . .
O24 O 0.616(2) 0.370(2) 0.9292(9) 0.173(8) Uiso 0.50 1 d PU . .
O24' O 0.648(2) 0.3052(18) 0.9361(8) 0.155(7) Uiso 0.50 1 d PU . .
O25 N 0.579(2) 0.4249(18) 0.9878(8) 0.084 Uiso 0.33 1 d P . .
O25' O 0.6436(14) 0.5828(12) 0.9930(6) 0.064 Uiso 0.33 1 d PU . .
O25" O 0.6236(16) 0.5432(14) 0.9810(6) 0.079 Uiso 0.33 1 d PU . .
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'
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O2 Cu1 O6 94.44(15) . . ?
O2 Cu1 N1 169.08(17) . . ?
O6 Cu1 N1 92.87(18) . . ?
O2 Cu1 N2 90.48(17) . . ?
O6 Cu1 N2 165.76(16) . . ?
N1 Cu1 N2 80.56(19) . . ?
O2 Cu1 O7 89.84(14) . . ?
O6 Cu1 O7 93.28(14) . . ?
N1 Cu1 O7 97.82(16) . . ?
N2 Cu1 O7 100.10(16) . . ?
O9 Cu2 O1 93.75(16) . . ?
O9 Cu2 N3 94.04(18) . . ?
O1 Cu2 N3 169.29(18) . . ?
O9 Cu2 N4 169.49(16) . . ?
O1 Cu2 N4 93.17(17) . . ?
N3 Cu2 N4 80.19(19) . . ?
O4 Cu3 O3 94.45(15) . . ?
O4 Cu3 N5 90.38(17) . . ?
O3 Cu3 N5 168.25(17) . . ?
O4 Cu3 N6 164.49(17) . . ?
O3 Cu3 N6 92.43(17) . . ?
N5 Cu3 N6 80.41(19) . . ?
O4 Cu3 O8 92.59(14) . . ?
O3 Cu3 O8 98.29(14) . . ?
N5 Cu3 O8 92.18(16) . . ?
N6 Cu3 O8 100.16(16) . . ?
O9 Cu4 O5 89.71(16) . . ?
O9 Cu4 N8 98.71(17) . . ?
O5 Cu4 N8 171.57(17) . . ?
O9 Cu4 N7 160.46(17) . . ?
O5 Cu4 N7 91.91(18) . . ?
N8 Cu4 N7 80.32(18) . . ?
O15 Cu5 O11 93.34(17) . . ?
O15 Cu5 N9 170.1(2) . . ?
O11 Cu5 N9 93.7(2) . . ?
O15 Cu5 N10 90.89(19) . . ?
O11 Cu5 N10 167.23(19) . . ?
N9 Cu5 N10 80.8(2) . . ?
O15 Cu5 O16 90.02(15) . . ?
O11 Cu5 O16 93.27(17) . . ?
N9 Cu5 O16 96.51(17) . . ?
N10 Cu5 O16 98.77(17) . . ?
O18 Cu6 O14 91.9(2) . . ?
O18 Cu6 N11 95.8(4) . . ?
O14 Cu6 N11 167.2(3) . . ?
O18 Cu6 N12 172.7(2) . . ?
O14 Cu6 N12 92.1(3) . . ?
N11 Cu6 N12 81.3(4) . . ?
O13 Cu7 O10 93.24(17) . . ?
O13 Cu7 N16 166.36(19) . . ?
O10 Cu7 N16 91.66(19) . . ?
O13 Cu7 N15 92.66(18) . . ?
O10 Cu7 N15 167.41(19) . . ?
N16 Cu7 N15 80.2(2) . . ?
O13 Cu7 O17 96.31(16) . . ?
O10 Cu7 O17 90.19(15) . . ?
N16 Cu7 O17 96.39(18) . . ?
N15 Cu7 O17 100.20(16) . . ?
O18 Cu8 O12 90.8(2) . . ?
O18 Cu8 N13 95.5(4) . . ?
O12 Cu8 N13 173.7(4) . . ?
O18 Cu8 N14 159.3(2) . . ?
O12 Cu8 N14 92.3(3) . . ?
N13 Cu8 N14 82.1(4) . . ?
O5 P1 O6 111.9(2) . . ?
O5 P1 O4 112.3(2) . . ?
O6 P1 O4 110.4(2) . . ?
O5 P1 C1 106.1(2) . . ?
O6 P1 C1 108.7(2) . . ?
O4 P1 C1 107.1(2) . . ?
O1 P2 O2 113.4(2) . . ?
O1 P2 O3 111.9(2) . . ?
O2 P2 O3 110.4(2) . . ?
O1 P2 C7 104.8(2) . . ?
O2 P2 C7 107.6(2) . . ?
O3 P2 C7 108.4(2) . . ?
O12 P3 O11 112.3(3) . . ?
O12 P3 O10 111.5(3) . . ?
O11 P3 O10 111.3(2) . . ?
O12 P3 C60 108.4(4) . . ?
O11 P3 C60 106.0(4) . . ?
O10 P3 C60 107.1(3) . . ?
O14 P4 O13 111.2(2) . . ?
O14 P4 O15 113.3(2) . . ?
O13 P4 O15 111.0(2) . . ?
O14 P4 C66 105.6(3) . . ?
O13 P4 C66 107.7(3) . . ?
O15 P4 C66 107.7(3) . . ?
P2 O1 Cu2 131.7(2) . . ?
P2 O2 Cu1 125.1(2) . . ?
P2 O3 Cu3 128.0(2) . . ?
P1 O4 Cu3 126.4(2) . . ?
P1 O5 Cu4 130.3(2) . . ?
P1 O6 Cu1 130.8(2) . . ?
Cu4 O9 Cu2 119.90(19) . . ?
P3 O10 Cu7 125.5(2) . . ?
P3 O11 Cu5 129.9(3) . . ?
P3 O12 Cu8 128.0(3) . . ?
P4 O13 Cu7 130.0(2) . . ?
P4 O14 Cu6 137.4(3) . . ?
P4 O15 Cu5 124.4(2) . . ?
Cu8 O18 Cu6 119.6(3) . . ?
C20 N1 C24 119.2(5) . . ?
C20 N1 Cu1 125.2(4) . . ?
C24 N1 Cu1 115.6(4) . . ?
C29 N2 C25 119.1(5) . . ?
C29 N2 Cu1 126.0(4) . . ?
C25 N2 Cu1 114.6(4) . . ?
C30 N3 C34 119.1(5) . . ?
C30 N3 Cu2 124.7(4) . . ?
C34 N3 Cu2 116.0(4) . . ?
C39 N4 C35 118.4(5) . . ?
C39 N4 Cu2 126.4(4) . . ?
C35 N4 Cu2 115.2(4) . . ?
C40 N5 C44 118.8(5) . . ?
C40 N5 Cu3 125.5(4) . . ?
C44 N5 Cu3 115.5(4) . . ?
C49 N6 C45 118.8(5) . . ?
C49 N6 Cu3 126.3(4) . . ?
C45 N6 Cu3 114.8(4) . . ?
C50 N7 C54 119.0(5) . . ?
C50 N7 Cu4 125.4(4) . . ?
C54 N7 Cu4 115.5(4) . . ?
C59 N8 C55 118.3(5) . . ?
C59 N8 Cu4 125.6(4) . . ?
C55 N8 Cu4 115.9(4) . . ?
C80 N9 C84 119.2(6) . . ?
C80 N9 Cu5 125.8(5) . . ?
C84 N9 Cu5 115.0(5) . . ?
C89 N10 C85 118.6(6) . . ?
C89 N10 Cu5 126.5(4) . . ?
C85 N10 Cu5 114.8(5) . . ?
C90 N11 C94 121.6(9) . . ?
C90 N11 Cu6 124.7(10) . . ?
C94 N11 Cu6 113.3(8) . . ?
C99 N12 C95 117.8(10) . . ?
C99 N12 Cu6 126.1(6) . . ?
C95 N12 Cu6 116.1(9) . . ?
C100 N13 C104 123.6(9) . . ?
C100 N13 Cu8 124.0(9) . . ?
C104 N13 Cu8 112.4(8) . . ?
C105 N14 C109 122.6(11) . . ?
C105 N14 Cu8 112.3(9) . . ?
C109 N14 Cu8 125.2(6) . . ?
C110 N15 C114 117.9(5) . . ?
C110 N15 Cu7 126.5(5) . . ?
C114 N15 Cu7 115.5(4) . . ?
C115 N16 C119 118.5(6) . . ?
C115 N16 Cu7 115.9(4) . . ?
C119 N16 Cu7 125.5(5) . . ?
C6 C1 C2' 89.5(8) . . ?
C6 C1 C6' 116.5(8) . . ?
C2' C1 C6' 112.1(8) . . ?
C6 C1 C2 109.3(8) . . ?
C2' C1 C2 21.7(5) . . ?
C6' C1 C2 94.6(8) . . ?
C6 C1 P1 114.7(6) . . ?
C2' C1 P1 113.6(6) . . ?
C6' C1 P1 109.3(6) . . ?
C2 C1 P1 110.6(6) . . ?
C3 C2 C1 111.5(10) . . ?
C4 C3 C2 110.9(12) . . ?
C3 C4 C5 113.9(12) . . ?
C4 C5 C6 107.5(12) . . ?
C1 C6 C5 114.0(10) . . ?
C1 C2' C3' 110.9(10) . . ?
C4' C3' C2' 110.4(12) . . ?
C3' C4' C5' 113.5(12) . . ?
C4' C5' C6' 109.7(12) . . ?
C1 C6' C5' 110.1(10) . . ?
C8 C7 C12 108.9(4) . . ?
C8 C7 P2 112.4(4) . . ?
C12 C7 P2 114.2(4) . . ?
C9 C8 C7 110.6(5) . . ?
C8 C9 C10 110.7(5) . . ?
C11 C10 C9 111.6(5) . . ?
C10 C11 C12 111.4(5) . . ?
C11 C12 C7 109.7(5) . . ?
N1 C20 C21 122.0(6) . . ?
C22 C21 C20 119.1(7) . . ?
C21 C22 C23 119.7(6) . . ?
C24 C23 C22 118.5(6) . . ?
N1 C24 C23 121.5(6) . . ?
N1 C24 C25 114.3(5) . . ?
C23 C24 C25 124.2(6) . . ?
N2 C25 C26 121.0(6) . . ?
N2 C25 C24 114.8(5) . . ?
C26 C25 C24 124.1(6) . . ?
C27 C26 C25 118.9(6) . . ?
C28 C27 C26 120.1(6) . . ?
C27 C28 C29 118.6(6) . . ?
N2 C29 C28 122.3(6) . . ?
N3 C30 C31 122.9(6) . . ?
C32 C31 C30 118.2(6) . . ?
C31 C32 C33 120.5(6) . . ?
C34 C33 C32 118.2(6) . . ?
N3 C34 C33 121.2(6) . . ?
N3 C34 C35 114.5(5) . . ?
C33 C34 C35 124.3(6) . . ?
N4 C35 C36 121.8(6) . . ?
N4 C35 C34 113.9(5) . . ?
C36 C35 C34 124.2(5) . . ?
C35 C36 C37 118.8(6) . . ?
C38 C37 C36 119.0(6) . . ?
C39 C38 C37 119.4(6) . . ?
N4 C39 C38 122.4(6) . . ?
N5 C40 C41 122.4(5) . . ?
C42 C41 C40 119.2(6) . . ?
C41 C42 C43 119.2(5) . . ?
C42 C43 C44 119.3(6) . . ?
N5 C44 C43 121.1(5) . . ?
N5 C44 C45 114.5(5) . . ?
C43 C44 C45 124.5(5) . . ?
N6 C45 C46 121.4(5) . . ?
N6 C45 C44 114.6(5) . . ?
C46 C45 C44 124.0(5) . . ?
C47 C46 C45 119.4(6) . . ?
C46 C47 C48 119.3(6) . . ?
C49 C48 C47 118.8(6) . . ?
N6 C49 C48 122.4(5) . . ?
N7 C50 C51 122.0(6) . . ?
C52 C51 C50 119.2(6) . . ?
C51 C52 C53 119.4(6) . . ?
C52 C53 C54 118.6(6) . . ?
N7 C54 C53 121.7(5) . . ?
N7 C54 C55 114.5(5) . . ?
C53 C54 C55 123.7(5) . . ?
N8 C55 C56 122.5(5) . . ?
N8 C55 C54 113.7(5) . . ?
C56 C55 C54 123.7(5) . . ?
C55 C56 C57 118.3(6) . . ?
C58 C57 C56 119.6(6) . . ?
C57 C58 C59 118.8(6) . . ?
N8 C59 C58 122.5(5) . . ?
C65 C60 C61 110.7(8) . . ?
C65 C60 P3 115.9(7) . . ?
C61 C60 P3 111.5(5) . . ?
C60 C61 C62 110.3(7) . . ?
C63 C62 C61 110.1(10) . . ?
C62 C63 C64 112.7(9) . . ?
C63 C64 C65 108.6(9) . . ?
C60 C65 C64 109.3(9) . . ?
C71 C66 C67 110.9(5) . . ?
C71 C66 P4 111.9(4) . . ?
C67 C66 P4 114.1(4) . . ?
C68 C67 C66 110.4(5) . . ?
C69 C68 C67 111.9(6) . . ?
C68 C69 C70 111.7(6) . . ?
C69 C70 C71 110.1(6) . . ?
C66 C71 C70 110.9(6) . . ?
N9 C80 C81 121.8(8) . . ?
C82 C81 C80 119.2(8) . . ?
C83 C82 C81 120.0(7) . . ?
C82 C83 C84 118.5(8) . . ?
N9 C84 C83 121.3(7) . . ?
N9 C84 C85 114.9(6) . . ?
C83 C84 C85 123.8(7) . . ?
N10 C85 C86 121.0(7) . . ?
N10 C85 C84 114.5(6) . . ?
C86 C85 C84 124.5(7) . . ?
C87 C86 C85 119.5(7) . . ?
C88 C87 C86 119.3(7) . . ?
C89 C88 C87 118.3(8) . . ?
N10 C89 C88 123.4(7) . . ?
N11 C90 C91 120.0(16) . . ?
C92 C91 C90 116.7(16) . . ?
C93 C92 C91 122.3(11) . . ?
C92 C93 C94 119.7(17) . . ?
N11 C94 C93 119.6(15) . . ?
N11 C94 C95 116.4(8) . . ?
C93 C94 C95 124.0(14) . . ?
N12 C95 C96 120.7(13) . . ?
N12 C95 C94 112.6(11) . . ?
C96 C95 C94 126.6(10) . . ?
C97 C96 C95 117.4(10) . . ?
C98 C97 C96 122.0(14) . . ?
C97 C98 C99 118.3(15) . . ?
N12 C99 C98 123.9(10) . . ?
N13 C100 C101 120.2(16) . . ?
C102 C101 C100 118.6(16) . . ?
C101 C102 C103 122.8(11) . . ?
C102 C103 C104 118.0(15) . . ?
N13 C104 C103 116.7(14) . . ?
N13 C104 C105 115.7(8) . . ?
C103 C104 C105 127.6(13) . . ?
N14 C105 C104 117.6(11) . . ?
N14 C105 C106 120.7(13) . . ?
C104 C105 C106 121.7(10) . . ?
C107 C106 C105 115.1(11) . . ?
C106 C107 C108 124.4(13) . . ?
C107 C108 C109 117.7(14) . . ?
N14 C109 C108 119.4(11) . . ?
N15 C110 C111 122.3(6) . . ?
C112 C111 C110 119.3(6) . . ?
C111 C112 C113 119.1(7) . . ?
C112 C113 C114 118.7(7) . . ?
N15 C114 C113 122.6(6) . . ?
N15 C114 C115 113.8(5) . . ?
C113 C114 C115 123.6(6) . . ?
N16 C115 C116 121.5(6) . . ?
N16 C115 C114 114.5(6) . . ?
C116 C115 C114 124.0(6) . . ?
C117 C116 C115 119.1(8) . . ?
C116 C117 C118 119.5(8) . . ?
C119 C118 C117 118.8(7) . . ?
N16 C119 C118 122.5(7) . . ?
O31 N30 O33 119.7(5) . . ?
O31 N30 O32 120.3(5) . . ?
O33 N30 O32 120.0(5) . . ?
O42 N40 O43 117.0(10) . . ?
O42 N40 O41 122.5(10) . . ?
O43 N40 O41 120.4(10) . . ?
O51 N50 O52 117.4(10) . . ?
O51 N50 O53 125.3(11) . . ?
O52 N50 O53 117.2(10) . . ?
O51' N50' O52' 117(3) . . ?
O51' N50' O53' 113(2) . . ?
O52' N50' O53' 127(3) . . ?
O61 N60 O62 118.0(10) . . ?
O61 N60 O63 120.2(9) . . ?
O62 N60 O63 121.8(11) . . ?
O61' N60' O62' 117.8(13) . . ?
O61' N60' O63' 120.7(12) . . ?
O62' N60' O63' 121.5(13) . . ?
O73 N70 O72 122.6(11) . . ?
O73 N70 O71 119.2(11) . . ?
O72 N70 O71 117.4(10) . . ?
O73' N70' O72' 121(2) . . ?
O73' N70' O71' 122(2) . . ?
O72' N70' O71' 115(2) . . ?
O81 N80 O82 125.3(13) . . ?
O81 N80 O83 121.7(13) . . ?
O82 N80 O83 112.9(12) . . ?
O81' N80' O82' 118(2) . . ?
O81' N80' O83' 116(2) . . ?
O82' N80' O83' 116(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.937(4) . ?
Cu1 O6 1.948(4) . ?
Cu1 N1 2.001(5) . ?
Cu1 N2 2.016(4) . ?
Cu1 O7 2.390(4) . ?
Cu2 O9 1.925(4) . ?
Cu2 O1 1.933(4) . ?
Cu2 N3 1.997(5) . ?
Cu2 N4 2.022(5) . ?
Cu3 O4 1.952(4) . ?
Cu3 O3 1.958(3) . ?
Cu3 N5 2.000(4) . ?
Cu3 N6 2.011(5) . ?
Cu3 O8 2.258(4) . ?
Cu4 O9 1.886(4) . ?
Cu4 O5 1.923(4) . ?
Cu4 N8 2.011(5) . ?
Cu4 N7 2.016(5) . ?
Cu5 O15 1.933(4) . ?
Cu5 O11 1.953(5) . ?
Cu5 N9 2.004(5) . ?
Cu5 N10 2.013(6) . ?
Cu5 O16 2.397(4) . ?
Cu6 O18 1.897(7) . ?
Cu6 O14 1.928(4) . ?
Cu6 N11 2.002(7) . ?
Cu6 N12 2.015(9) . ?
Cu7 O13 1.944(4) . ?
Cu7 O10 1.963(4) . ?
Cu7 N16 1.993(5) . ?
Cu7 N15 2.019(5) . ?
Cu7 O17 2.262(4) . ?
Cu8 O18 1.896(7) . ?
Cu8 O12 1.933(5) . ?
Cu8 N13 1.988(7) . ?
Cu8 N14 2.041(9) . ?
P1 O5 1.522(4) . ?
P1 O6 1.538(4) . ?
P1 O4 1.539(4) . ?
P1 C1 1.811(6) . ?
P2 O1 1.518(4) . ?
P2 O2 1.538(4) . ?
P2 O3 1.543(4) . ?
P2 C7 1.814(5) . ?
P3 O12 1.514(5) . ?
P3 O11 1.522(5) . ?
P3 O10 1.538(4) . ?
P3 C60 1.801(7) . ?
P4 O14 1.508(4) . ?
P4 O13 1.539(5) . ?
P4 O15 1.546(4) . ?
P4 C66 1.812(6) . ?
N1 C20 1.340(8) . ?
N1 C24 1.346(8) . ?
N2 C29 1.336(8) . ?
N2 C25 1.350(7) . ?
N3 C30 1.341(7) . ?
N3 C34 1.347(8) . ?
N4 C39 1.343(7) . ?
N4 C35 1.356(7) . ?
N5 C40 1.333(7) . ?
N5 C44 1.347(7) . ?
N6 C49 1.340(7) . ?
N6 C45 1.353(7) . ?
N7 C50 1.341(7) . ?
N7 C54 1.343(7) . ?
N8 C59 1.335(7) . ?
N8 C55 1.349(7) . ?
N9 C80 1.327(9) . ?
N9 C84 1.355(9) . ?
N10 C89 1.333(9) . ?
N10 C85 1.359(8) . ?
N11 C90 1.309(17) . ?
N11 C94 1.374(17) . ?
N12 C99 1.332(13) . ?
N12 C95 1.350(10) . ?
N13 C100 1.319(16) . ?
N13 C104 1.381(15) . ?
N14 C105 1.313(11) . ?
N14 C109 1.318(13) . ?
N15 C110 1.337(8) . ?
N15 C114 1.342(8) . ?
N16 C115 1.344(8) . ?
N16 C119 1.346(8) . ?
C1 C6 1.483(13) . ?
C1 C2' 1.502(14) . ?
C1 C6' 1.522(14) . ?
C1 C2 1.597(14) . ?
C2 C3 1.555(19) . ?
C3 C4 1.487(19) . ?
C4 C5 1.52(2) . ?
C5 C6 1.551(18) . ?
C2' C3' 1.540(19) . ?
C3' C4' 1.50(2) . ?
C4' C5' 1.51(2) . ?
C5' C6' 1.53(2) . ?
C7 C8 1.535(7) . ?
C7 C12 1.540(7) . ?
C8 C9 1.525(8) . ?
C9 C10 1.525(9) . ?
C10 C11 1.516(9) . ?
C11 C12 1.527(8) . ?
C20 C21 1.373(9) . ?
C21 C22 1.364(11) . ?
C22 C23 1.390(10) . ?
C23 C24 1.379(9) . ?
C24 C25 1.475(9) . ?
C25 C26 1.396(9) . ?
C26 C27 1.370(10) . ?
C27 C28 1.368(9) . ?
C28 C29 1.386(8) . ?
C30 C31 1.367(9) . ?
C31 C32 1.365(10) . ?
C32 C33 1.392(10) . ?
C33 C34 1.387(8) . ?
C34 C35 1.477(8) . ?
C35 C36 1.382(8) . ?
C36 C37 1.385(10) . ?
C37 C38 1.383(10) . ?
C38 C39 1.366(9) . ?
C40 C41 1.381(8) . ?
C41 C42 1.368(9) . ?
C42 C43 1.372(9) . ?
C43 C44 1.395(8) . ?
C44 C45 1.466(8) . ?
C45 C46 1.385(9) . ?
C46 C47 1.376(10) . ?
C47 C48 1.382(10) . ?
C48 C49 1.381(9) . ?
C50 C51 1.382(8) . ?
C51 C52 1.369(9) . ?
C52 C53 1.387(9) . ?
C53 C54 1.389(8) . ?
C54 C55 1.497(8) . ?
C55 C56 1.374(8) . ?
C56 C57 1.386(9) . ?
C57 C58 1.371(9) . ?
C58 C59 1.379(9) . ?
C60 C65 1.423(14) . ?
C60 C61 1.539(10) . ?
C61 C62 1.545(11) . ?
C62 C63 1.387(15) . ?
C63 C64 1.552(14) . ?
C64 C65 1.585(13) . ?
C66 C71 1.492(10) . ?
C66 C67 1.540(8) . ?
C67 C68 1.522(9) . ?
C68 C69 1.488(10) . ?
C69 C70 1.526(10) . ?
C70 C71 1.538(10) . ?
C80 C81 1.386(10) . ?
C81 C82 1.368(13) . ?
C82 C83 1.366(12) . ?
C83 C84 1.398(9) . ?
C84 C85 1.469(11) . ?
C85 C86 1.385(10) . ?
C86 C87 1.383(12) . ?
C87 C88 1.381(11) . ?
C88 C89 1.377(10) . ?
C90 C91 1.441(15) . ?
C91 C92 1.39(3) . ?
C92 C93 1.31(2) . ?
C93 C94 1.396(13) . ?
C94 C95 1.483(19) . ?
C95 C96 1.411(18) . ?
C96 C97 1.36(2) . ?
C97 C98 1.325(17) . ?
C98 C99 1.359(14) . ?
C100 C101 1.395(14) . ?
C101 C102 1.33(2) . ?
C102 C103 1.40(2) . ?
C103 C104 1.419(13) . ?
C104 C105 1.439(18) . ?
C105 C106 1.439(16) . ?
C106 C107 1.328(17) . ?
C107 C108 1.358(16) . ?
C108 C109 1.396(15) . ?
C110 C111 1.393(9) . ?
C111 C112 1.362(10) . ?
C112 C113 1.379(10) . ?
C113 C114 1.386(9) . ?
C114 C115 1.485(9) . ?
C115 C116 1.381(10) . ?
C116 C117 1.372(11) . ?
C117 C118 1.376(12) . ?
C118 C119 1.364(11) . ?
N30 O31 1.234(6) . ?
N30 O33 1.235(6) . ?
N30 O32 1.256(6) . ?
N40 O42 1.240(10) . ?
N40 O43 1.265(11) . ?
N40 O41 1.299(10) . ?
N50 O51 1.151(10) . ?
N50 O52 1.228(10) . ?
N50 O53 1.313(10) . ?
N50' O51' 1.237(15) . ?
N50' O52' 1.240(15) . ?
N50' O53' 1.253(15) . ?
N60 O61 1.241(11) . ?
N60 O62 1.245(11) . ?
N60 O63 1.249(10) . ?
N60' O61' 1.231(12) . ?
N60' O62' 1.256(11) . ?
N60' O63' 1.261(12) . ?
N70 O73 1.145(10) . ?
N70 O72 1.193(10) . ?
N70 O71 1.322(10) . ?
N70' O73' 1.195(14) . ?
N70' O72' 1.254(14) . ?
N70' O71' 1.255(14) . ?
N80 O81 1.223(11) . ?
N80 O82 1.233(12) . ?
N80 O83 1.278(12) . ?
N80' O81' 1.236(14) . ?
N80' O82' 1.239(15) . ?
N80' O83' 1.261(15) . ?
O21 O21' 1.10(3) . ?
O24 O24' 0.97(3) . ?
O25' O25" 0.85(2) . ?
