#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:29:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179063 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302550.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_4302550
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Tapas Senapati'
'E. Carolina Sañudo'
'R. Clérac'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
Tri-, Tetra-, and Hexanuclear Copper(II) Phosphonates Containing N-Donor
Chelating Ligands: Synthesis, Structure, Magnetic Properties, and Nuclease
Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6192
_journal_page_last               6204
_journal_paper_doi               10.1021/ic900522u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C92 H92 Cl4 Cu6 N16 O39 P4'
_chemical_formula_sum            'C92 H92 Cl4 Cu6 N16 O39 P4'
_chemical_formula_weight         2692.74
_chemical_melting_point          285
_chemical_name_common            copperphosphonate
_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                93.134(5)
_cell_angle_beta                 97.002(5)
_cell_angle_gamma                97.235(5)
_cell_formula_units_Z            2
_cell_length_a                   12.979(5)
_cell_length_b                   18.441(5)
_cell_length_c                   23.548(5)
_cell_measurement_reflns_used    1744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.43
_cell_volume                     5535(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1785
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31544
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         21350
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1094P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2464
_reflns_number_gt                10726
_reflns_number_total             21350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900522u_si_001_5.cif
_cod_data_source_block           Complex-6
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_sg_symbol_H-M      'P -1 '
_cod_database_code               4302550
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 0.48392(8) 0.36223(6) 0.45446(5) 0.0195(3) Uani 1 1 d . . .
Cu2 Cu 0.36526(8) 0.19817(6) 0.47549(5) 0.0210(3) Uani 1 1 d . . .
Cu3 Cu 0.12365(7) 0.36267(5) 0.51066(5) 0.0171(3) Uani 1 1 d . . .
Cu4 Cu 1.00504(8) 0.85667(5) 0.97983(5) 0.0173(3) Uani 1 1 d . . .
Cu5 Cu 0.87078(8) 0.70139(5) 1.01078(5) 0.0172(3) Uani 1 1 d . . .
Cu6 Cu 0.61933(7) 0.86139(5) 0.98180(5) 0.0163(3) Uani 1 1 d . . .
Cl1 Cl 0.22927(18) 0.54327(13) 0.77886(10) 0.0264(5) Uani 1 1 d . . .
Cl2 Cl 0.66742(19) 0.48456(13) 0.79229(12) 0.0360(6) Uani 1 1 d . . .
Cl3 Cl 0.24406(18) 0.95466(13) 0.25448(10) 0.0297(6) Uani 1 1 d . . .
Cl4 Cl 0.8364(2) 0.08682(18) 0.30822(12) 0.0531(8) Uani 1 1 d DU . .
P1 P 0.35678(17) 0.33580(14) 0.56100(10) 0.0226(6) Uani 1 1 d . . .
P2 P 0.25529(17) 0.32199(12) 0.40484(10) 0.0181(5) Uani 1 1 d . . .
P3 P 0.79335(17) 0.80411(12) 0.90873(10) 0.0173(5) Uani 1 1 d . . .
P4 P 0.83325(17) 0.85354(12) 1.06686(10) 0.0170(5) Uani 1 1 d . . .
O1 O 0.3374(5) 0.2547(3) 0.5409(3) 0.0307(16) Uani 1 1 d . . .
O2 O 0.4426(4) 0.3788(3) 0.5302(3) 0.0260(15) Uani 1 1 d . . .
O3 O 0.2579(4) 0.3720(3) 0.5567(3) 0.0225(14) Uani 1 1 d . . .
O4 O 0.1674(4) 0.3440(3) 0.4363(2) 0.0194(13) Uani 1 1 d . . .
O5 O 0.2868(4) 0.2476(3) 0.4177(3) 0.0243(15) Uani 1 1 d . . .
O6 O 0.3511(4) 0.3812(3) 0.4136(3) 0.0221(14) Uani 1 1 d . . .
O7 O 0.8920(4) 0.8622(3) 0.9192(2) 0.0188(13) Uani 1 1 d . . .
O8 O 0.8103(4) 0.7360(3) 0.9398(2) 0.0212(14) Uani 1 1 d . . .
O9 O 0.6947(4) 0.8366(3) 0.9199(2) 0.0155(13) Uani 1 1 d . . .
O10 O 0.9279(4) 0.8885(3) 1.0401(3) 0.0179(13) Uani 1 1 d . . .
O11 O 0.7325(4) 0.8831(3) 1.0450(2) 0.0176(13) Uani 1 1 d . . .
O12 O 0.8228(4) 0.7695(3) 1.0628(3) 0.0217(14) Uani 1 1 d . . .
O13 O 0.1937(6) 0.4791(4) 0.8081(3) 0.0404(18) Uani 1 1 d . . .
O14 O 0.3107(5) 0.5886(3) 0.8168(3) 0.0351(17) Uani 1 1 d . . .
O15 O 0.2685(5) 0.5200(3) 0.7287(3) 0.0320(16) Uani 1 1 d . . .
O16 O 0.1437(5) 0.5835(4) 0.7648(3) 0.0416(19) Uani 1 1 d . . .
O17 O 0.5969(7) 0.5326(4) 0.7731(5) 0.085(4) Uani 1 1 d . . .
O18 O 0.6193(6) 0.4263(4) 0.8218(3) 0.062(2) Uani 1 1 d . . .
O19 O 0.7543(5) 0.5241(4) 0.8295(3) 0.0440(19) Uani 1 1 d . . .
O20 O 0.7057(5) 0.4515(4) 0.7426(3) 0.0427(19) Uani 1 1 d . . .
O21 O 0.1461(5) 0.9459(4) 0.2168(3) 0.0364(17) Uani 1 1 d . . .
O22 O 0.2637(6) 0.8843(4) 0.2719(4) 0.059(2) Uani 1 1 d . . .
O23 O 0.3263(5) 0.9851(4) 0.2238(3) 0.047(2) Uani 1 1 d . . .
O24 O 0.2360(6) 1.0018(4) 0.3034(3) 0.047(2) Uani 1 1 d . . .
O25 O 0.7462(11) 0.0504(12) 0.2766(8) 0.027(11) Uani 0.50 1 d PDU A 1
O26 O 0.8946(19) 0.1280(12) 0.2722(9) 0.039(13) Uani 0.45 1 d PDU A 1
O25A O 0.7451(18) 0.0352(12) 0.2819(14) 0.037(8) Uani 0.50 1 d PDU A 2
O26A O 0.8968(18) 0.1065(12) 0.2614(9) 0.037(6) Uani 0.55 1 d PDU A 2
O27 O 0.8978(7) 0.0378(5) 0.3354(3) 0.039(3) Uani 1 1 d DU A .
O28 O 0.8122(11) 0.1328(7) 0.3515(4) 0.041(7) Uani 1 1 d DU A .
O29 O 0.5852(5) 0.4704(3) 0.4686(4) 0.027(3) Uani 1 1 d . . .
O30 O 1.1048(4) 0.9659(3) 0.9864(3) 0.0202(14) Uani 1 1 d . . .
O31 O 0.1503(4) 0.0004(3) 0.1021(3) 0.0257(15) Uani 1 1 d . . .
O32 O 0.1420(6) 0.7594(4) 0.3129(3) 0.049(2) Uani 1 1 d . . .
O33 O 0.9800(5) 0.9145(4) 0.2934(3) 0.0365(17) Uani 1 1 d . . .
O34 O 0.2350(5) 0.3313(4) 0.7890(3) 0.047(2) Uani 1 1 d . . .
O35 O 0.0737(5) 0.2398(4) 0.7153(3) 0.046(2) Uani 1 1 d . . .
O36 O 0.4505(6) 0.3071(5) 0.8173(3) 0.041(3) Uani 1 1 d . . .
O37 O 0.6747(7) 0.3046(5) 0.6995(4) 0.079(3) Uani 1 1 d . . .
O38 O 0.3413(5) 0.5250(4) 0.4159(5) 0.023(3) Uani 1 1 d . . .
O39 O 0.4468(9) 0.7957(5) 0.2372(5) 0.030(4) Uani 1 1 d . . .
N1 N 0.6066(5) 0.3099(4) 0.4838(3) 0.0215(17) Uani 1 1 d . . .
N2 N 0.5384(5) 0.3377(4) 0.3805(3) 0.0193(17) Uani 1 1 d . . .
N3 N 0.4752(5) 0.1499(4) 0.5255(3) 0.0226(18) Uani 1 1 d . . .
N4 N 0.4372(5) 0.1507(4) 0.4144(3) 0.0213(17) Uani 1 1 d . . .
N5 N 0.0575(5) 0.3985(4) 0.5786(3) 0.0198(17) Uani 1 1 d . . .
N6 N -0.0138(5) 0.3907(4) 0.4700(3) 0.0187(16) Uani 1 1 d . . .
N7 N 1.0874(5) 0.8121(4) 0.9243(3) 0.0184(17) Uani 1 1 d . . .
N8 N 1.1149(5) 0.8173(4) 1.0353(3) 0.0205(17) Uani 1 1 d . . .
N9 N 0.9601(5) 0.6424(4) 0.9665(3) 0.0178(16) Uani 1 1 d . . .
N10 N 0.9663(5) 0.6674(4) 1.0761(3) 0.0210(17) Uani 1 1 d . . .
N11 N 0.5212(5) 0.8991(4) 1.0325(3) 0.0181(16) Uani 1 1 d . . .
N12 N 0.4991(5) 0.8817(4) 0.9216(3) 0.0189(16) Uani 1 1 d . . .
N13 N 0.0641(5) 0.2452(4) 0.5187(3) 0.0194(17) Uani 1 1 d . . .
N14 N -0.2415(5) -0.1022(4) 0.5229(3) 0.0218(17) Uani 1 1 d . . .
N15 N 0.7453(5) 0.6059(4) 1.0105(3) 0.0230(18) Uani 1 1 d . . .
N16 N 0.4457(5) 0.2555(4) 1.0096(3) 0.0176(16) Uani 1 1 d . . .
C1 C 0.6389(7) 0.3034(4) 0.5403(4) 0.023(2) Uani 1 1 d . . .
H1 H 0.6023 0.3215 0.5684 0.028 Uiso 1 1 calc R . .
C2 C 0.7262(7) 0.2697(5) 0.5556(5) 0.032(3) Uani 1 1 d . . .
H2 H 0.7503 0.2667 0.5941 0.039 Uiso 1 1 calc R . .
C3 C 0.7773(6) 0.2407(5) 0.5141(4) 0.020(2) Uani 1 1 d . . .
H3 H 0.8359 0.2177 0.5245 0.024 Uiso 1 1 calc R . .
C4 C 0.7427(7) 0.2453(5) 0.4573(5) 0.030(2) Uani 1 1 d . . .
H4 H 0.7761 0.2244 0.4290 0.036 Uiso 1 1 calc R . .
C5 C 0.6561(6) 0.2820(4) 0.4425(4) 0.021(2) Uani 1 1 d . . .
C6 C 0.6168(6) 0.2969(4) 0.3833(4) 0.019(2) Uani 1 1 d . . .
C7 C 0.6584(7) 0.2741(5) 0.3356(4) 0.023(2) Uani 1 1 d . . .
H7 H 0.7094 0.2429 0.3384 0.028 Uiso 1 1 calc R . .
C8 C 0.6227(6) 0.2987(5) 0.2834(4) 0.025(2) Uani 1 1 d . . .
H8 H 0.6505 0.2849 0.2505 0.030 Uiso 1 1 calc R . .
C9 C 0.5456(7) 0.3436(5) 0.2803(4) 0.031(2) Uani 1 1 d . . .
H9 H 0.5225 0.3616 0.2456 0.037 Uiso 1 1 calc R . .
C10 C 0.5038(7) 0.3615(5) 0.3280(4) 0.025(2) Uani 1 1 d . . .
H10 H 0.4502 0.3907 0.3253 0.030 Uiso 1 1 calc R . .
C11 C 0.4893(7) 0.1547(5) 0.5824(4) 0.026(2) Uani 1 1 d . . .
H11 H 0.4484 0.1827 0.6020 0.031 Uiso 1 1 calc R . .
C12 C 0.5632(7) 0.1191(5) 0.6134(4) 0.030(2) Uani 1 1 d . . .
H12 H 0.5716 0.1230 0.6533 0.036 Uiso 1 1 calc R . .
C13 C 0.6228(7) 0.0787(5) 0.5846(5) 0.034(3) Uani 1 1 d . . .
H13 H 0.6720 0.0540 0.6047 0.040 Uiso 1 1 calc R . .
C14 C 0.6104(7) 0.0740(5) 0.5248(5) 0.030(2) Uani 1 1 d . . .
H14 H 0.6519 0.0469 0.5048 0.036 Uiso 1 1 calc R . .
C15 C 0.5361(6) 0.1101(4) 0.4957(4) 0.018(2) Uani 1 1 d . . .
C16 C 0.5127(6) 0.1098(5) 0.4323(4) 0.020(2) Uani 1 1 d . . .
C17 C 0.5636(7) 0.0729(5) 0.3947(4) 0.031(2) Uani 1 1 d . . .
H17 H 0.6170 0.0467 0.4084 0.037 Uiso 1 1 calc R . .
C18 C 0.5350(8) 0.0747(5) 0.3361(5) 0.036(3) Uani 1 1 d . . .
H18 H 0.5691 0.0501 0.3101 0.043 Uiso 1 1 calc R . .
C19 C 0.4545(7) 0.1141(5) 0.3169(4) 0.030(2) Uani 1 1 d . . .
H19 H 0.4317 0.1152 0.2780 0.036 Uiso 1 1 calc R . .
C20 C 0.4097(6) 0.1516(5) 0.3581(4) 0.023(2) Uani 1 1 d . . .
H20 H 0.3570 0.1790 0.3456 0.028 Uiso 1 1 calc R . .
C21 C 0.0959(7) 0.3989(4) 0.6340(4) 0.021(2) Uani 1 1 d . . .
H21 H 0.1626 0.3858 0.6426 0.025 Uiso 1 1 calc R . .
C22 C 0.0444(6) 0.4172(4) 0.6784(4) 0.020(2) Uani 1 1 d . . .
H22 H 0.0746 0.4166 0.7163 0.024 Uiso 1 1 calc R . .
C23 C -0.0559(7) 0.4371(5) 0.6651(4) 0.028(2) Uani 1 1 d . . .
H23 H -0.0938 0.4496 0.6944 0.033 Uiso 1 1 calc R . .
C24 C -0.0979(7) 0.4381(5) 0.6094(4) 0.025(2) Uani 1 1 d . . .
H24 H -0.1641 0.4518 0.6002 0.030 Uiso 1 1 calc R . .
C25 C -0.0399(6) 0.4181(4) 0.5663(4) 0.0179(19) Uani 1 1 d . . .
C26 C -0.0764(6) 0.4178(4) 0.5044(4) 0.0150(19) Uani 1 1 d . . .
C27 C -0.1674(6) 0.4436(5) 0.4808(4) 0.023(2) Uani 1 1 d . . .
H27 H -0.2097 0.4634 0.5051 0.028 Uiso 1 1 calc R . .
C28 C -0.1956(6) 0.4407(5) 0.4235(4) 0.022(2) Uani 1 1 d . . .
H28 H -0.2576 0.4567 0.4083 0.027 Uiso 1 1 calc R . .
C29 C -0.1292(6) 0.4128(5) 0.3875(4) 0.023(2) Uani 1 1 d . . .
H29A H -0.1453 0.4110 0.3478 0.028 Uiso 1 1 calc R . .
C30 C -0.0390(6) 0.3880(5) 0.4126(4) 0.020(2) Uani 1 1 d . . .
H30A H 0.0053 0.3690 0.3892 0.024 Uiso 1 1 calc R . .
C31 C 0.0485(7) 0.2159(5) 0.5687(4) 0.022(2) Uani 1 1 d . . .
H31 H 0.0744 0.2442 0.6025 0.026 Uiso 1 1 calc R . .
C32 C -0.0038(7) 0.1457(5) 0.5731(4) 0.024(2) Uani 1 1 d . . .
H32 H -0.0107 0.1277 0.6088 0.028 Uiso 1 1 calc R . .
C33 C -0.0460(6) 0.1029(5) 0.5221(4) 0.019(2) Uani 1 1 d . . .
C34 C -0.0270(6) 0.1323(5) 0.4689(4) 0.020(2) Uani 1 1 d . . .
H34 H -0.0499 0.1054 0.4341 0.024 Uiso 1 1 calc R . .
C35 C 0.0273(6) 0.2026(4) 0.4712(4) 0.019(2) Uani 1 1 d . . .
H35 H 0.0389 0.2216 0.4364 0.023 Uiso 1 1 calc R . .
C36 C -0.1097(6) 0.0317(4) 0.5226(4) 0.0142(18) Uani 1 1 d . . .
C37 C -0.1589(6) -0.0087(4) 0.4728(4) 0.019(2) Uani 1 1 d . . .
H37 H -0.1492 0.0093 0.4374 0.022 Uiso 1 1 calc R . .
C38 C -0.2207(6) -0.0738(5) 0.4743(4) 0.019(2) Uani 1 1 d . . .
H38 H -0.2496 -0.0995 0.4397 0.023 Uiso 1 1 calc R . .
C39 C -0.1940(6) -0.0646(4) 0.5709(4) 0.020(2) Uani 1 1 d . . .
H39 H -0.2072 -0.0839 0.6053 0.024 Uiso 1 1 calc R . .
C40 C -0.1287(6) -0.0011(5) 0.5742(4) 0.019(2) Uani 1 1 d . . .
H40 H -0.0967 0.0207 0.6096 0.023 Uiso 1 1 calc R . .
C41 C 0.2037(7) 0.3117(5) 0.3295(4) 0.029(2) Uani 1 1 d . . .
H41 H 0.2595 0.2954 0.3094 0.035 Uiso 1 1 calc R . .
C42 C 0.1817(8) 0.3848(6) 0.3052(4) 0.039(3) Uani 1 1 d . . .
H42A H 0.1656 0.3780 0.2643 0.058 Uiso 1 1 calc R . .
H42B H 0.2425 0.4207 0.3151 0.058 Uiso 1 1 calc R . .
H42C H 0.1234 0.4013 0.3212 0.058 Uiso 1 1 calc R . .
C43 C 0.1122(7) 0.2531(6) 0.3158(4) 0.037(3) Uani 1 1 d . . .
H43A H 0.0590 0.2624 0.3392 0.056 Uiso 1 1 calc R . .
H43B H 0.1341 0.2064 0.3233 0.056 Uiso 1 1 calc R . .
H43C H 0.0845 0.2529 0.2761 0.056 Uiso 1 1 calc R . .
C44 C 0.4094(8) 0.3420(8) 0.6356(5) 0.026(4) Uani 1 1 d . . .
H44 H 0.4780 0.3247 0.6369 0.072 Uiso 1 1 calc R . .
C45 C 0.3387(9) 0.2828(8) 0.6661(5) 0.033(4) Uani 1 1 d . . .
H45A H 0.3813 0.2640 0.6967 0.087 Uiso 1 1 calc R . .
H45B H 0.3078 0.2433 0.6386 0.087 Uiso 1 1 calc R . .
H45C H 0.2843 0.3054 0.6815 0.087 Uiso 1 1 calc R . .
C46 C 0.4309(10) 0.4199(9) 0.6616(5) 0.031(6) Uani 1 1 d . . .
H46A H 0.3795 0.4280 0.6865 0.051 Uiso 1 1 calc R . .
H46B H 0.4273 0.4530 0.6316 0.051 Uiso 1 1 calc R . .
H46C H 0.4994 0.4281 0.6832 0.051 Uiso 1 1 calc R . .
C47 C 1.0687(7) 0.8108(5) 0.8667(4) 0.023(2) Uani 1 1 d . . .
H47 H 1.0180 0.8379 0.8509 0.027 Uiso 1 1 calc R . .
C48 C 1.1200(7) 0.7716(5) 0.8290(4) 0.026(2) Uani 1 1 d . . .
H48 H 1.1034 0.7719 0.7895 0.031 Uiso 1 1 calc R . .
C49 C 1.1968(7) 0.7324(5) 0.8529(5) 0.034(3) Uani 1 1 d . . .
H49 H 1.2321 0.7049 0.8294 0.041 Uiso 1 1 calc R . .
C50 C 1.2203(7) 0.7345(5) 0.9118(5) 0.028(2) Uani 1 1 d . . .
H50 H 1.2737 0.7098 0.9280 0.034 Uiso 1 1 calc R . .
C51 C 1.1644(6) 0.7735(5) 0.9473(4) 0.0187(19) Uiso 1 1 d . . .
C52 C 1.1833(6) 0.7814(4) 1.0086(4) 0.020(2) Uani 1 1 d . . .
C53 C 1.2641(7) 0.7524(5) 1.0410(4) 0.028(2) Uani 1 1 d . . .
H53 H 1.3109 0.7277 1.0231 0.034 Uiso 1 1 calc R . .
C54 C 1.2733(7) 0.7614(5) 1.1016(4) 0.028(2) Uani 1 1 d . . .
H54 H 1.3252 0.7416 1.1242 0.034 Uiso 1 1 calc R . .
C55 C 1.2041(7) 0.7999(5) 1.1268(5) 0.032(2) Uani 1 1 d . . .
H55 H 1.2089 0.8073 1.1665 0.039 Uiso 1 1 calc R . .
C56 C 1.1275(7) 0.8273(5) 1.0913(4) 0.023(2) Uani 1 1 d . . .
H56 H 1.0822 0.8544 1.1082 0.028 Uiso 1 1 calc R . .
C57 C 0.9512(6) 0.6296(4) 0.9095(4) 0.020(2) Uani 1 1 d . . .
H57 H 0.9000 0.6504 0.8872 0.024 Uiso 1 1 calc R . .
C58 C 1.0136(7) 0.5872(5) 0.8815(4) 0.025(2) Uani 1 1 d . . .
H58 H 1.0055 0.5808 0.8417 0.030 Uiso 1 1 calc R . .
C59 C 1.0877(7) 0.5549(5) 0.9144(4) 0.031(2) Uani 1 1 d . . .
H59 H 1.1309 0.5262 0.8972 0.037 Uiso 1 1 calc R . .
C60 C 1.0968(7) 0.5660(5) 0.9743(4) 0.024(2) Uani 1 1 d . . .
H60 H 1.1451 0.5438 0.9974 0.029 Uiso 1 1 calc R . .
C61 C 1.0329(7) 0.6107(5) 0.9988(4) 0.026(2) Uani 1 1 d . . .
C62 C 1.0369(6) 0.6243(5) 1.0610(4) 0.020(2) Uani 1 1 d . . .
C63 C 1.1039(7) 0.5969(5) 1.1023(4) 0.026(2) Uani 1 1 d . . .
H63 H 1.1539 0.5686 1.0917 0.031 Uiso 1 1 calc R . .
C64 C 1.0952(7) 0.6125(6) 1.1609(4) 0.033(2) Uani 1 1 d . . .
H64 H 1.1374 0.5930 1.1894 0.039 Uiso 1 1 calc R . .
C65 C 1.0238(7) 0.6566(5) 1.1750(4) 0.027(2) Uani 1 1 d . . .
H65 H 1.0184 0.6688 1.2132 0.032 Uiso 1 1 calc R . .
C66 C 0.9601(7) 0.6830(5) 1.1319(4) 0.024(2) Uani 1 1 d . . .
H66 H 0.9110 0.7125 1.1418 0.029 Uiso 1 1 calc R . .
C67 C 0.4944(6) 0.8718(5) 0.8649(4) 0.020(2) Uani 1 1 d . . .
H67 H 0.5515 0.8556 0.8503 0.024 Uiso 1 1 calc R . .
C68 C 0.4098(7) 0.8841(5) 0.8260(4) 0.029(2) Uani 1 1 d . . .
H68 H 0.4087 0.8755 0.7867 0.035 Uiso 1 1 calc R . .
C69 C 0.3263(6) 0.9101(5) 0.8496(4) 0.023(2) Uani 1 1 d . . .
H69 H 0.2670 0.9183 0.8257 0.027 Uiso 1 1 calc R . .
C70 C 0.3317(6) 0.9235(5) 0.9079(4) 0.020(2) Uani 1 1 d . . .
H70 H 0.2777 0.9430 0.9234 0.024 Uiso 1 1 calc R . .
C71 C 0.4175(6) 0.9080(5) 0.9432(4) 0.019(2) Uani 1 1 d . . .
C72 C 0.4297(6) 0.9192(4) 1.0068(4) 0.023(2) Uani 1 1 d . . .
C73 C 0.3576(6) 0.9468(4) 1.0369(4) 0.021(2) Uani 1 1 d . . .
H73 H 0.2968 0.9605 1.0178 0.025 Uiso 1 1 calc R . .
C74 C 0.3770(7) 0.9542(5) 1.0968(4) 0.026(2) Uani 1 1 d . . .
H74 H 0.3303 0.9738 1.1183 0.031 Uiso 1 1 calc R . .
C75 C 0.4676(7) 0.9316(5) 1.1233(4) 0.030(2) Uani 1 1 d . . .
H75 H 0.4814 0.9338 1.1631 0.036 Uiso 1 1 calc R . .
C76 C 0.5371(7) 0.9056(5) 1.0899(4) 0.024(2) Uani 1 1 d . . .
H76 H 0.5985 0.8919 1.1082 0.029 Uiso 1 1 calc R . .
C77 C 0.7072(6) 0.5677(5) 0.9619(4) 0.022(2) Uani 1 1 d . . .
H77 H 0.7229 0.5865 0.9276 0.027 Uiso 1 1 calc R . .
C78 C 0.6443(7) 0.5000(5) 0.9595(4) 0.026(2) Uani 1 1 d . . .
H78 H 0.6189 0.4752 0.9242 0.031 Uiso 1 1 calc R . .
C79 C 0.6196(6) 0.4698(4) 1.0095(4) 0.0174(19) Uani 1 1 d . . .
C80 C 0.6588(6) 0.5119(4) 1.0612(4) 0.0180(19) Uani 1 1 d . . .
H80 H 0.6442 0.4946 1.0961 0.022 Uiso 1 1 calc R . .
C81 C 0.7189(6) 0.5792(5) 1.0598(4) 0.022(2) Uani 1 1 d . . .
H81 H 0.7420 0.6070 1.0942 0.026 Uiso 1 1 calc R . .
C82 C 0.5564(6) 0.3971(4) 1.0095(4) 0.0155(19) Uani 1 1 d . . .
C83 C 0.5136(6) 0.3558(5) 0.9600(4) 0.019(2) Uani 1 1 d . . .
H83 H 0.5211 0.3750 0.9248 0.023 Uiso 1 1 calc R . .
C84 C 0.4594(6) 0.2861(4) 0.9614(4) 0.019(2) Uani 1 1 d . . .
H84 H 0.4317 0.2601 0.9268 0.023 Uiso 1 1 calc R . .
C85 C 0.4835(6) 0.2948(4) 1.0587(4) 0.019(2) Uani 1 1 d . . .
H85 H 0.4720 0.2748 1.0932 0.023 Uiso 1 1 calc R . .
C86 C 0.5402(6) 0.3654(5) 1.0603(4) 0.020(2) Uani 1 1 d . . .
H86 H 0.5668 0.3906 1.0953 0.025 Uiso 1 1 calc R . .
C87 C 0.7766(6) 0.7771(5) 0.8326(4) 0.023(2) Uani 1 1 d . . .
H87 H 0.8391 0.7555 0.8247 0.027 Uiso 1 1 calc R . .
C88 C 0.6825(6) 0.7181(5) 0.8159(4) 0.025(2) Uani 1 1 d . . .
H88A H 0.6190 0.7397 0.8162 0.038 Uiso 1 1 calc R . .
H88B H 0.6840 0.6808 0.8428 0.038 Uiso 1 1 calc R . .
H88C H 0.6853 0.6966 0.7782 0.038 Uiso 1 1 calc R . .
C89 C 0.7700(7) 0.8414(5) 0.7967(4) 0.027(2) Uani 1 1 d . . .
H89A H 0.7559 0.8245 0.7569 0.041 Uiso 1 1 calc R . .
H89B H 0.8352 0.8735 0.8034 0.041 Uiso 1 1 calc R . .
H89C H 0.7146 0.8676 0.8068 0.041 Uiso 1 1 calc R . .
C90 C 0.8622(6) 0.8834(5) 1.1420(4) 0.0176(19) Uani 1 1 d . . .
H90 H 0.9264 0.8637 1.1562 0.021 Uiso 1 1 calc R . .
C91 C 0.7774(7) 0.8515(6) 1.1777(4) 0.043(3) Uani 1 1 d . . .
H91A H 0.8013 0.8631 1.2178 0.064 Uiso 1 1 calc R . .
H91B H 0.7640 0.7993 1.1702 0.064 Uiso 1 1 calc R . .
H91C H 0.7141 0.8724 1.1675 0.064 Uiso 1 1 calc R . .
C92 C 0.8866(8) 0.9673(5) 1.1526(4) 0.038(3) Uani 1 1 d . . .
H92A H 0.8244 0.9891 1.1417 0.057 Uiso 1 1 calc R . .
H92B H 0.9401 0.9853 1.1302 0.057 Uiso 1 1 calc R . .
H92C H 0.9106 0.9798 1.1926 0.057 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 94.6(2) . . ?
O2 Cu1 N2 173.3(3) . . ?
O6 Cu1 N2 91.5(3) . . ?
O2 Cu1 N1 93.8(3) . . ?
O6 Cu1 N1 161.4(3) . . ?
N2 Cu1 N1 79.6(3) . . ?
O2 Cu1 O29 88.4(3) . . ?
O6 Cu1 O29 105.8(3) . . ?
N2 Cu1 O29 92.6(3) . . ?
N1 Cu1 O29 91.0(3) . . ?
O1 Cu2 O5 97.3(3) . . ?
O1 Cu2 N4 163.7(3) . . ?
O5 Cu2 N4 90.4(3) . . ?
O1 Cu2 N3 91.0(3) . . ?
O5 Cu2 N3 167.1(3) . . ?
N4 Cu2 N3 79.2(3) . . ?
O1 Cu2 N14 98.4(3) . 2_556 ?
O5 Cu2 N14 96.2(3) . 2_556 ?
N4 Cu2 N14 95.0(3) . 2_556 ?
N3 Cu2 N14 92.4(3) . 2_556 ?
O3 Cu3 O4 98.9(2) . . ?
O3 Cu3 N5 90.8(3) . . ?
O4 Cu3 N5 166.5(3) . . ?
O3 Cu3 N6 160.1(3) . . ?
O4 Cu3 N6 88.7(3) . . ?
N5 Cu3 N6 79.2(3) . . ?
O3 Cu3 N13 101.2(2) . . ?
O4 Cu3 N13 93.8(3) . . ?
N5 Cu3 N13 93.5(3) . . ?
N6 Cu3 N13 96.6(3) . . ?
O7 Cu4 O10 94.0(2) . . ?
O7 Cu4 N7 90.8(3) . . ?
O10 Cu4 N7 172.0(3) . . ?
O7 Cu4 N8 162.2(3) . . ?
O10 Cu4 N8 93.9(3) . . ?
N7 Cu4 N8 79.8(3) . . ?
O7 Cu4 O30 105.4(2) . . ?
O10 Cu4 O30 91.3(2) . . ?
N7 Cu4 O30 93.5(2) . . ?
N8 Cu4 O30 90.3(2) . . ?
O12 Cu5 O8 98.0(2) . . ?
O12 Cu5 N9 164.3(3) . . ?
O8 Cu5 N9 89.9(3) . . ?
O12 Cu5 N10 90.8(3) . . ?
O8 Cu5 N10 166.2(3) . . ?
N9 Cu5 N10 79.2(3) . . ?
O12 Cu5 N15 99.7(3) . . ?
O8 Cu5 N15 94.9(3) . . ?
N9 Cu5 N15 93.0(3) . . ?
N10 Cu5 N15 94.1(3) . . ?
O9 Cu6 O11 101.2(2) . . ?
O9 Cu6 N11 166.6(3) . . ?
O11 Cu6 N11 89.2(3) . . ?
O9 Cu6 N12 88.2(3) . . ?
O11 Cu6 N12 157.5(3) . . ?
N11 Cu6 N12 79.0(3) . . ?
O9 Cu6 N16 93.5(2) . 2_667 ?
O11 Cu6 N16 104.2(2) . 2_667 ?
N11 Cu6 N16 92.1(3) . 2_667 ?
N12 Cu6 N16 95.4(3) . 2_667 ?
O15 Cl1 O16 110.3(4) . . ?
O15 Cl1 O14 110.2(4) . . ?
O16 Cl1 O14 109.5(4) . . ?
O15 Cl1 O13 108.8(4) . . ?
O16 Cl1 O13 109.4(4) . . ?
O14 Cl1 O13 108.6(4) . . ?
O17 Cl2 O18 112.4(6) . . ?
O17 Cl2 O19 110.0(5) . . ?
O18 Cl2 O19 109.3(5) . . ?
O17 Cl2 O20 108.6(5) . . ?
O18 Cl2 O20 107.4(5) . . ?
O19 Cl2 O20 109.1(4) . . ?
O22 Cl3 O24 110.0(5) . . ?
O22 Cl3 O23 109.7(5) . . ?
O24 Cl3 O23 110.7(5) . . ?
O22 Cl3 O21 108.4(4) . . ?
O24 Cl3 O21 109.1(4) . . ?
O23 Cl3 O21 108.9(4) . . ?
O28 Cl4 O25 110.7(8) . . ?
O28 Cl4 O26 109.3(10) . . ?
O25 Cl4 O26 109.4(9) . . ?
O28 Cl4 O27 106.1(5) . . ?
O25 Cl4 O27 111.6(9) . . ?
O26 Cl4 O27 109.7(10) . . ?
O28 Cl4 O26A 127.8(13) . . ?
O25 Cl4 O26A 99.5(16) . . ?
O26 Cl4 O26A 18.5(16) . . ?
O27 Cl4 O26A 100.5(11) . . ?
O28 Cl4 O25A 112.4(17) . . ?
O25 Cl4 O25A 12.1(17) . . ?
O26 Cl4 O25A 118(2) . . ?
O27 Cl4 O25A 100.1(11) . . ?
O26A Cl4 O25A 105.9(15) . . ?
O3 P1 O1 113.4(3) . . ?
O3 P1 O2 111.4(3) . . ?
O1 P1 O2 111.8(3) . . ?
O3 P1 C44 107.0(5) . . ?
O1 P1 C44 107.0(6) . . ?
O2 P1 C44 105.7(5) . . ?
O5 P2 O4 114.7(3) . . ?
O5 P2 O6 110.8(3) . . ?
O4 P2 O6 111.8(3) . . ?
O5 P2 C41 104.3(4) . . ?
O4 P2 C41 106.0(4) . . ?
O6 P2 C41 108.7(4) . . ?
O8 P3 O9 114.6(3) . . ?
O8 P3 O7 111.4(3) . . ?
O9 P3 O7 112.0(3) . . ?
O8 P3 C87 106.8(4) . . ?
O9 P3 C87 106.0(4) . . ?
O7 P3 C87 105.4(4) . . ?
O11 P4 O10 112.5(3) . . ?
O11 P4 O12 113.4(3) . . ?
O10 P4 O12 112.4(3) . . ?
O11 P4 C90 106.3(4) . . ?
O10 P4 C90 104.5(4) . . ?
O12 P4 C90 106.9(4) . . ?
P1 O1 Cu2 134.9(4) . . ?
P1 O2 Cu1 131.1(4) . . ?
P1 O3 Cu3 139.1(4) . . ?
P2 O4 Cu3 145.1(4) . . ?
P2 O5 Cu2 142.0(4) . . ?
P2 O6 Cu1 120.9(3) . . ?
P3 O7 Cu4 122.1(3) . . ?
P3 O8 Cu5 143.9(4) . . ?
P3 O9 Cu6 140.6(4) . . ?
P4 O10 Cu4 134.2(3) . . ?
P4 O11 Cu6 138.2(4) . . ?
P4 O12 Cu5 131.6(4) . . ?
C5 N1 C1 121.3(8) . . ?
C5 N1 Cu1 114.5(6) . . ?
C1 N1 Cu1 124.2(6) . . ?
C6 N2 C10 117.9(8) . . ?
C6 N2 Cu1 116.8(6) . . ?
C10 N2 Cu1 125.3(6) . . ?
C11 N3 C15 120.0(8) . . ?
C11 N3 Cu2 124.9(6) . . ?
C15 N3 Cu2 115.1(6) . . ?
C20 N4 C16 117.7(8) . . ?
C20 N4 Cu2 125.0(6) . . ?
C16 N4 Cu2 117.1(6) . . ?
C21 N5 C25 117.3(8) . . ?
C21 N5 Cu3 126.6(6) . . ?
C25 N5 Cu3 115.9(6) . . ?
C26 N6 C30 120.0(7) . . ?
C26 N6 Cu3 115.4(6) . . ?
C30 N6 Cu3 124.4(6) . . ?
C47 N7 C51 117.4(8) . . ?
C47 N7 Cu4 126.3(6) . . ?
C51 N7 Cu4 116.1(6) . . ?
C56 N8 C52 119.8(8) . . ?
C56 N8 Cu4 126.5(6) . . ?
C52 N8 Cu4 113.6(6) . . ?
C57 N9 C61 117.6(7) . . ?
C57 N9 Cu5 126.8(6) . . ?
C61 N9 Cu5 115.5(6) . . ?
C66 N10 C62 119.6(8) . . ?
C66 N10 Cu5 124.0(6) . . ?
C62 N10 Cu5 116.4(6) . . ?
C76 N11 C72 116.7(8) . . ?
C76 N11 Cu6 125.4(6) . . ?
C72 N11 Cu6 117.9(6) . . ?
C67 N12 C71 118.1(7) . . ?
C67 N12 Cu6 126.6(6) . . ?
C71 N12 Cu6 115.3(6) . . ?
C35 N13 C31 116.1(7) . . ?
C35 N13 Cu3 118.8(6) . . ?
C31 N13 Cu3 124.5(6) . . ?
C38 N14 C39 115.8(7) . . ?
C38 N14 Cu2 121.9(6) . 2_556 ?
C39 N14 Cu2 121.7(6) . 2_556 ?
C77 N15 C81 118.0(8) . . ?
C77 N15 Cu5 119.7(6) . . ?
C81 N15 Cu5 121.5(6) . . ?
C84 N16 C85 117.6(8) . . ?
C84 N16 Cu6 126.4(6) . 2_667 ?
C85 N16 Cu6 115.6(6) . 2_667 ?
N1 C1 C2 119.4(9) . . ?
C3 C2 C1 120.0(10) . . ?
C4 C3 C2 120.4(9) . . ?
C3 C4 C5 118.9(9) . . ?
N1 C5 C4 120.0(9) . . ?
N1 C5 C6 115.5(7) . . ?
C4 C5 C6 124.4(8) . . ?
N2 C6 C7 122.6(8) . . ?
N2 C6 C5 113.3(8) . . ?
C7 C6 C5 124.0(8) . . ?
C6 C7 C8 118.4(8) . . ?
C9 C8 C7 119.5(9) . . ?
C10 C9 C8 119.7(9) . . ?
C9 C10 N2 121.7(8) . . ?
N3 C11 C12 121.9(9) . . ?
C13 C12 C11 118.8(10) . . ?
C12 C13 C14 120.2(9) . . ?
C15 C14 C13 119.1(9) . . ?
N3 C15 C14 120.0(9) . . ?
N3 C15 C16 114.4(7) . . ?
C14 C15 C16 125.6(8) . . ?
N4 C16 C17 122.1(9) . . ?
N4 C16 C15 114.1(8) . . ?
C17 C16 C15 123.8(8) . . ?
C16 C17 C18 119.7(9) . . ?
C17 C18 C19 118.9(10) . . ?
C20 C19 C18 117.4(9) . . ?
N4 C20 C19 124.1(8) . . ?
N5 C21 C22 124.6(8) . . ?
C21 C22 C23 117.4(9) . . ?
C24 C23 C22 120.1(9) . . ?
C23 C24 C25 118.8(8) . . ?
N5 C25 C24 121.8(8) . . ?
N5 C25 C26 114.3(7) . . ?
C24 C25 C26 123.9(8) . . ?
N6 C26 C27 119.9(8) . . ?
N6 C26 C25 114.8(7) . . ?
C27 C26 C25 125.3(8) . . ?
C28 C27 C26 121.5(9) . . ?
C27 C28 C29 118.5(8) . . ?
C30 C29 C28 118.2(9) . . ?
N6 C30 C29 121.9(8) . . ?
N13 C31 C32 124.4(8) . . ?
C31 C32 C33 118.4(8) . . ?
C32 C33 C34 117.8(8) . . ?
C32 C33 C36 122.1(8) . . ?
C34 C33 C36 120.1(8) . . ?
C35 C34 C33 117.3(9) . . ?
N13 C35 C34 125.9(8) . . ?
C37 C36 C40 114.5(7) . . ?
C37 C36 C33 122.9(8) . . ?
C40 C36 C33 122.6(8) . . ?
C38 C37 C36 122.0(8) . . ?
N14 C38 C37 122.8(9) . . ?
N14 C39 C40 126.2(9) . . ?
C39 C40 C36 118.6(8) . . ?
C43 C41 C42 112.4(8) . . ?
C43 C41 P2 113.1(7) . . ?
C42 C41 P2 112.7(7) . . ?
C46 C44 C45 118.7(11) . . ?
C46 C44 P1 112.8(10) . . ?
C45 C44 P1 107.4(8) . . ?
N7 C47 C48 124.6(9) . . ?
C49 C48 C47 117.4(9) . . ?
C50 C49 C48 119.5(9) . . ?
C49 C50 C51 120.4(9) . . ?
N7 C51 C50 120.7(8) . . ?
N7 C51 C52 113.6(7) . . ?
C50 C51 C52 125.6(8) . . ?
N8 C52 C53 120.2(9) . . ?
N8 C52 C51 116.2(8) . . ?
C53 C52 C51 123.6(8) . . ?
C52 C53 C54 118.7(8) . . ?
C55 C54 C53 119.2(9) . . ?
C54 C55 C56 118.0(10) . . ?
N8 C56 C55 124.1(9) . . ?
N9 C57 C58 124.2(8) . . ?
C59 C58 C57 118.1(9) . . ?
C58 C59 C60 118.7(9) . . ?
C61 C60 C59 119.5(9) . . ?
N9 C61 C60 121.8(9) . . ?
N9 C61 C62 115.5(8) . . ?
C60 C61 C62 122.7(9) . . ?
N10 C62 C63 120.9(9) . . ?
N10 C62 C61 113.4(7) . . ?
C63 C62 C61 125.7(8) . . ?
C62 C63 C64 118.9(9) . . ?
C65 C64 C63 119.0(9) . . ?
C64 C65 C66 119.3(9) . . ?
N10 C66 C65 122.3(8) . . ?
N12 C67 C68 124.4(8) . . ?
C67 C68 C69 116.1(9) . . ?
C70 C69 C68 120.2(9) . . ?
C69 C70 C71 119.6(8) . . ?
N12 C71 C70 121.5(8) . . ?
N12 C71 C72 114.9(7) . . ?
C70 C71 C72 123.6(8) . . ?
N11 C72 C73 123.1(9) . . ?
N11 C72 C71 112.9(7) . . ?
C73 C72 C71 124.0(8) . . ?
C72 C73 C74 119.0(8) . . ?
C75 C74 C73 118.3(9) . . ?
C76 C75 C74 119.1(9) . . ?
N11 C76 C75 123.7(9) . . ?
N15 C77 C78 122.9(9) . . ?
C79 C78 C77 120.4(9) . . ?
C78 C79 C80 116.2(8) . . ?
C78 C79 C82 122.5(8) . . ?
C80 C79 C82 121.3(8) . . ?
C81 C80 C79 119.9(8) . . ?
N15 C81 C80 122.5(8) . . ?
C83 C82 C86 115.8(8) . . ?
C83 C82 C79 122.9(8) . . ?
C86 C82 C79 121.3(8) . . ?
C82 C83 C84 121.5(8) . . ?
N16 C84 C83 122.7(9) . . ?
N16 C85 C86 122.5(8) . . ?
C82 C86 C85 119.9(8) . . ?
C89 C87 C88 111.4(8) . . ?
C89 C87 P3 112.1(6) . . ?
C88 C87 P3 111.4(6) . . ?
C92 C90 C91 111.5(8) . . ?
C92 C90 P4 112.9(6) . . ?
C91 C90 P4 113.0(6) . . ?
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 1.943(6) . ?
Cu1 O6 1.950(6) . ?
Cu1 N2 2.008(7) . ?
Cu1 N1 2.033(7) . ?
Cu1 O29 2.231(6) . ?
Cu2 O1 1.908(6) . ?
Cu2 O5 1.936(6) . ?
Cu2 N4 2.026(7) . ?
Cu2 N3 2.059(7) . ?
Cu2 N14 2.241(7) 2_556 ?
Cu3 O3 1.919(6) . ?
Cu3 O4 1.932(6) . ?
Cu3 N5 2.023(7) . ?
Cu3 N6 2.058(7) . ?
Cu3 N13 2.233(7) . ?
Cu4 O7 1.934(6) . ?
Cu4 O10 1.940(6) . ?
Cu4 N7 1.994(7) . ?
Cu4 N8 2.043(7) . ?
Cu4 O30 2.240(6) . ?
Cu5 O12 1.918(6) . ?
Cu5 O8 1.933(6) . ?
Cu5 N9 2.025(7) . ?
Cu5 N10 2.032(7) . ?
Cu5 N15 2.241(7) . ?
Cu6 O9 1.918(5) . ?
Cu6 O11 1.945(6) . ?
Cu6 N11 2.009(7) . ?
Cu6 N12 2.062(7) . ?
Cu6 N16 2.242(7) 2_667 ?
Cl1 O15 1.410(6) . ?
Cl1 O16 1.428(6) . ?
Cl1 O14 1.441(7) . ?
Cl1 O13 1.455(6) . ?
Cl2 O17 1.405(7) . ?
Cl2 O18 1.430(7) . ?
Cl2 O19 1.433(7) . ?
Cl2 O20 1.459(7) . ?
Cl3 O22 1.426(7) . ?
Cl3 O24 1.427(7) . ?
Cl3 O23 1.434(7) . ?
Cl3 O21 1.446(7) . ?
Cl4 O28 1.381(8) . ?
Cl4 O25 1.382(11) . ?
Cl4 O26 1.396(11) . ?
Cl4 O27 1.408(7) . ?
Cl4 O26A 1.465(14) . ?
Cl4 O25A 1.472(16) . ?
P1 O3 1.515(6) . ?
P1 O1 1.525(7) . ?
P1 O2 1.560(7) . ?
P1 C44 1.798(11) . ?
P2 O5 1.516(6) . ?
P2 O4 1.519(6) . ?
P2 O6 1.534(6) . ?
P2 C41 1.809(10) . ?
P3 O8 1.514(6) . ?
P3 O9 1.525(5) . ?
P3 O7 1.548(6) . ?
P3 C87 1.813(9) . ?
P4 O11 1.522(5) . ?
P4 O10 1.534(6) . ?
P4 O12 1.535(6) . ?
P4 C90 1.804(9) . ?
N1 C5 1.342(11) . ?
N1 C1 1.363(11) . ?
N2 C6 1.337(10) . ?
N2 C10 1.377(11) . ?
N3 C11 1.327(11) . ?
N3 C15 1.371(10) . ?
N4 C20 1.331(11) . ?
N4 C16 1.353(10) . ?
N5 C21 1.337(11) . ?
N5 C25 1.359(10) . ?
N6 C26 1.336(10) . ?
N6 C30 1.346(11) . ?
N7 C47 1.347(11) . ?
N7 C51 1.375(10) . ?
N8 C56 1.308(11) . ?
N8 C52 1.365(10) . ?
N9 C57 1.338(11) . ?
N9 C61 1.351(11) . ?
N10 C66 1.344(11) . ?
N10 C62 1.353(10) . ?
N11 C76 1.337(11) . ?
N11 C72 1.369(10) . ?
N12 C67 1.329(11) . ?
N12 C71 1.360(10) . ?
N13 C35 1.334(11) . ?
N13 C31 1.349(11) . ?
N14 C38 1.328(11) . ?
N14 C39 1.332(11) . ?
N14 Cu2 2.241(7) 2_556 ?
N15 C77 1.318(11) . ?
N15 C81 1.353(11) . ?
N16 C84 1.317(10) . ?
N16 C85 1.336(11) . ?
N16 Cu6 2.242(7) 2_667 ?
C1 C2 1.379(12) . ?
C2 C3 1.369(13) . ?
C3 C4 1.369(13) . ?
C4 C5 1.402(12) . ?
C5 C6 1.479(12) . ?
C6 C7 1.371(12) . ?
C7 C8 1.382(12) . ?
C8 C9 1.375(12) . ?
C9 C10 1.347(13) . ?
C11 C12 1.387(12) . ?
C12 C13 1.354(13) . ?
C13 C14 1.394(14) . ?
C14 C15 1.376(11) . ?
C15 C16 1.485(12) . ?
C16 C17 1.369(12) . ?
C17 C18 1.389(14) . ?
C18 C19 1.390(13) . ?
C19 C20 1.386(12) . ?
C21 C22 1.359(12) . ?
C22 C23 1.399(12) . ?
C23 C24 1.360(13) . ?
C24 C25 1.396(11) . ?
C25 C26 1.476(12) . ?
C26 C27 1.393(11) . ?
C27 C28 1.351(12) . ?
C28 C29 1.402(12) . ?
C29 C30 1.388(11) . ?
C31 C32 1.399(12) . ?
C32 C33 1.411(12) . ?
C33 C34 1.429(12) . ?
C33 C36 1.464(11) . ?
C34 C35 1.390(11) . ?
C36 C37 1.394(12) . ?
C36 C40 1.421(11) . ?
C37 C38 1.362(11) . ?
C39 C40 1.349(11) . ?
C41 C43 1.493(13) . ?
C41 C42 1.538(12) . ?
C44 C46 1.509(19) . ?
C44 C45 1.595(17) . ?
C47 C48 1.394(12) . ?
C48 C49 1.386(13) . ?
C49 C50 1.382(14) . ?
C50 C51 1.400(12) . ?
C51 C52 1.429(12) . ?
C52 C53 1.400(12) . ?
C53 C54 1.417(13) . ?
C54 C55 1.381(13) . ?
C55 C56 1.382(12) . ?
C57 C58 1.392(12) . ?
C58 C59 1.375(12) . ?
C59 C60 1.402(13) . ?
C60 C61 1.391(12) . ?
C61 C62 1.466(13) . ?
C62 C63 1.384(12) . ?
C63 C64 1.415(13) . ?
C64 C65 1.365(12) . ?
C65 C66 1.378(12) . ?
C67 C68 1.391(12) . ?
C68 C69 1.401(12) . ?
C69 C70 1.373(12) . ?
C70 C71 1.376(11) . ?
C71 C72 1.487(13) . ?
C72 C73 1.371(12) . ?
C73 C74 1.399(13) . ?
C74 C75 1.385(12) . ?
C75 C76 1.379(12) . ?
C77 C78 1.396(12) . ?
C78 C79 1.386(12) . ?
C79 C80 1.410(12) . ?
C79 C82 1.481(11) . ?
C80 C81 1.383(11) . ?
C82 C83 1.372(11) . ?
C82 C86 1.388(11) . ?
C83 C84 1.390(11) . ?
C85 C86 1.409(11) . ?
C87 C89 1.500(12) . ?
C87 C88 1.528(12) . ?
C90 C92 1.540(13) . ?
C90 C91 1.543(12) . ?
