#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018738.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_7018738
loop_
_publ_author_name
'Zhao, Xiao-Liang'
'Sun, Di'
'Hu, Tuo-Ping'
'Yuan, Shuai'
'Gu, Li-Chuan'
'Cong, Heng-Jiang'
'He, Hai-Yan'
'Sun, Dao-Feng'
_publ_section_title
;
 Phase transfer catalyst supported, room-temperature biphasic synthesis: a
 facile approach to the synthesis of coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4320
_journal_page_last               4323
_journal_paper_doi               10.1039/c2dt12427k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C182 H280 Cl2 Cu9 N18 O96'
_chemical_formula_weight         4899.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.010(4)
_cell_length_b                   31.010(4)
_cell_length_c                   28.765(6)
_cell_measurement_reflns_used    14532
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.1957
_cell_measurement_theta_min      3.2957
_cell_volume                     27661(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14894
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.9288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8004
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
?
;
_refine_diff_density_max         2.216
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.221(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         14894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                13323
_reflns_number_total             14894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12427k.txt
_cod_data_source_block           BPS-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7018738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Cu1 Cu 1.08548(2) 0.82530(3) 0.52057(2) 0.03514(19) Uani 1 1 d .
Cu2 Cu 1.20816(3) 0.71639(2) 0.25941(3) 0.03614(19) Uani 1 1 d .
Cu3 Cu 1.0000 1.0000 0.24565(4) 0.0324(2) Uani 1 2 d S
Cu4 Cu 0.86390(3) 0.63497(3) 0.27053(3) 0.0469(2) Uani 1 1 d .
Cu5' Cu 0.98651(5) 0.76724(5) 0.02329(4) 0.0398(3) Uani 0.55 1 d P
Cu5 Cu 0.92525(6) 0.80390(9) 0.01794(6) 0.0542(6) Uani 0.45 1 d P
Cl1 Cl 1.0000 1.0000 0.33055(11) 0.0696(8) Uani 1 2 d S
N1 N 1.17250(13) 0.70849(11) 0.20083(16) 0.066(2) Uani 1 1 d G
C51 C 1.14216(14) 0.67550(10) 0.20135(15) 0.065(2) Uiso 1 1 d G
H51A H 1.1391 0.6583 0.2276 0.078 Uiso 1 1 calc R
C50 C 1.11641(15) 0.66820(10) 0.16259(14) 0.105(4) Uiso 1 1 d G
H50A H 1.0961 0.6461 0.1629 0.126 Uiso 1 1 calc R
C49 C 1.12099(16) 0.69390(11) 0.12331(14) 0.226(13) Uiso 1 1 d G
H49A H 1.1038 0.6890 0.0974 0.272 Uiso 1 1 calc R
C48 C 1.15133(15) 0.72690(12) 0.12279(14) 0.119(5) Uiso 1 1 d G
H48A H 1.1544 0.7441 0.0965 0.143 Uiso 1 1 calc R
C47 C 1.17708(13) 0.73419(11) 0.16155(15) 0.096(4) Uiso 1 1 d G
H47A H 1.1974 0.7563 0.1612 0.115 Uiso 1 1 calc R
N8 N 1.04588(12) 1.04741(9) 0.23570(19) 0.062(2) Uani 1 1 d G
C82 C 1.06024(13) 1.06252(9) 0.27848(19) 0.067(2) Uiso 1 1 d G
H82A H 1.0501 1.0501 0.3058 0.080 Uiso 1 1 calc R
C83 C 1.08970(14) 1.09624(9) 0.2804(2) 0.102(4) Uiso 1 1 d G
H83A H 1.0993 1.1064 0.3091 0.122 Uiso 1 1 calc R
C84 C 1.10482(14) 1.11486(9) 0.2396(2) 0.114(5) Uiso 1 1 d G
H84A H 1.1245 1.1374 0.2409 0.137 Uiso 1 1 calc R
C85 C 1.09047(14) 1.09975(10) 0.1968(2) 0.104(4) Uiso 1 1 d G
H85A H 1.1006 1.1122 0.1695 0.125 Uiso 1 1 calc R
C86 C 1.06100(13) 1.06602(10) 0.19487(19) 0.085(3) Uiso 1 1 d G
H86A H 1.0514 1.0559 0.1662 0.102 Uiso 1 1 calc R
N5 N 0.87634(15) 0.65086(13) 0.3351(2) 0.075(3) Uani 1 1 d G
C67 C 0.84630(16) 0.66996(15) 0.3644(2) 0.108(4) Uiso 1 1 d G
C68 C 0.85790(17) 0.68113(15) 0.4095(2) 0.231(15) Uiso 1 1 d G
C69 C 0.89954(18) 0.67321(15) 0.42526(19) 0.203(12) Uiso 1 1 d G
C70 C 0.92958(17) 0.65411(13) 0.39589(17) 0.144(7) Uiso 1 1 d G
C71 C 0.91798(16) 0.64294(13) 0.35079(18) 0.130(6) Uiso 1 1 d G
H71A H 0.9381 0.6302 0.3311 0.156 Uiso 1 1 calc R
C1 C 1.13264(19) 0.74439(19) 0.29718(18) 0.0306(11) Uani 1 1 d .
C2 C 1.09851(18) 0.77554(17) 0.31387(18) 0.0275(11) Uani 1 1 d .
C3 C 1.10393(17) 0.79236(18) 0.35927(18) 0.0277(10) Uani 1 1 d .
C4 C 1.07259(18) 0.82207(16) 0.37396(17) 0.0270(10) Uani 1 1 d .
C5 C 1.03848(17) 0.83539(16) 0.34552(19) 0.0267(10) Uani 1 1 d .
C6 C 1.03458(17) 0.81846(16) 0.30018(17) 0.0243(10) Uani 1 1 d .
C7 C 1.06631(16) 0.78869(16) 0.28409(18) 0.0229(9) Uani 1 1 d .
C8 C 1.1405(2) 0.7786(2) 0.3898(2) 0.0440(15) Uani 1 1 d .
H8A H 1.1355 0.7886 0.4209 0.066 Uiso 1 1 calc R
H8B H 1.1669 0.7907 0.3783 0.066 Uiso 1 1 calc R
H8C H 1.1425 0.7477 0.3897 0.066 Uiso 1 1 calc R
C9 C 1.00733(17) 0.86900(17) 0.36443(18) 0.0272(10) Uani 1 1 d .
H9A H 0.9786 0.8622 0.3545 0.041 Uiso 1 1 calc R
H9B H 1.0152 0.8970 0.3529 0.041 Uiso 1 1 calc R
H9C H 1.0086 0.8691 0.3978 0.041 Uiso 1 1 calc R
C10 C 1.0651(2) 0.7712(2) 0.2352(2) 0.0377(13) Uani 1 1 d .
H10A H 1.0860 0.7486 0.2320 0.057 Uiso 1 1 calc R
H10B H 1.0716 0.7939 0.2136 0.057 Uiso 1 1 calc R
H10C H 1.0369 0.7599 0.2287 0.057 Uiso 1 1 calc R
C11 C 1.07980(19) 0.84099(19) 0.42210(19) 0.0315(12) Uani 1 1 d .
C12 C 0.99873(17) 0.83659(15) 0.26905(18) 0.0247(10) Uani 1 1 d .
H12A H 0.9781 0.8508 0.2893 0.030 Uiso 1 1 calc R
H12B H 1.0116 0.8588 0.2498 0.030 Uiso 1 1 calc R
C13 C 0.97307(16) 0.80712(16) 0.23675(18) 0.0246(10) Uani 1 1 d .
C14 C 0.97474(18) 0.81205(19) 0.1885(2) 0.0311(11) Uani 1 1 d .
C15 C 0.94948(19) 0.7845(2) 0.1611(2) 0.0388(14) Uani 1 1 d .
C16 C 0.9226(2) 0.7543(3) 0.1791(2) 0.0417(15) Uani 1 1 d .
C17 C 0.9207(2) 0.7499(2) 0.2283(2) 0.0415(15) Uani 1 1 d .
C18 C 0.94609(19) 0.77573(19) 0.25681(18) 0.0314(12) Uani 1 1 d .
C19 C 0.8931(2) 0.7150(3) 0.2476(2) 0.0454(16) Uani 1 1 d .
C20 C 0.9521(3) 0.7886(3) 0.1083(2) 0.0504(18) Uani 1 1 d .
C21 C 0.9435(2) 0.7700(2) 0.30929(19) 0.0390(14) Uani 1 1 d .
H21A H 0.9225 0.7484 0.3166 0.058 Uiso 1 1 calc R
H21B H 0.9353 0.7969 0.3234 0.058 Uiso 1 1 calc R
H21C H 0.9712 0.7613 0.3210 0.058 Uiso 1 1 calc R
C22 C 0.8975(3) 0.7224(3) 0.1482(3) 0.065(3) Uani 1 1 d .
H22A H 0.9044 0.7277 0.1162 0.097 Uiso 1 1 calc R
H22B H 0.8671 0.7262 0.1530 0.097 Uiso 1 1 calc R
H22C H 0.9055 0.6934 0.1562 0.097 Uiso 1 1 calc R
C23 C 1.00302(18) 0.84517(18) 0.1640(2) 0.0297(11) Uani 1 1 d .
H23A H 1.0107 0.8676 0.1855 0.045 Uiso 1 1 calc R
H23B H 0.9875 0.8574 0.1383 0.045 Uiso 1 1 calc R
H23C H 1.0287 0.8314 0.1527 0.045 Uiso 1 1 calc R
C24 C 1.23625(18) 0.6324(2) 0.24546(18) 0.0318(11) Uani 1 1 d .
C25 C 1.26601(19) 0.59997(19) 0.2250(2) 0.0327(12) Uani 1 1 d .
C26 C 1.28919(16) 0.57183(18) 0.25478(18) 0.0272(10) Uani 1 1 d .
C27 C 1.31594(15) 0.53849(16) 0.23563(17) 0.0219(9) Uani 1 1 d .
C28 C 1.32174(17) 0.53653(17) 0.18744(19) 0.0276(11) Uani 1 1 d .
C29 C 1.29838(17) 0.56616(16) 0.15874(17) 0.0257(10) Uani 1 1 d .
C30 C 1.26974(19) 0.59676(18) 0.1770(2) 0.0323(11) Uani 1 1 d .
C31 C 1.2438(2) 0.6249(2) 0.1445(2) 0.0440(15) Uani 1 1 d .
H31A H 1.2449 0.6131 0.1137 0.066 Uiso 1 1 calc R
H31B H 1.2558 0.6535 0.1443 0.066 Uiso 1 1 calc R
H31C H 1.2145 0.6261 0.1549 0.066 Uiso 1 1 calc R
C32 C 1.2853(2) 0.5784(2) 0.30705(19) 0.0332(12) Uani 1 1 d .
H32A H 1.2687 0.6039 0.3132 0.050 Uiso 1 1 calc R
H32B H 1.3136 0.5817 0.3203 0.050 Uiso 1 1 calc R
H32C H 1.2714 0.5539 0.3207 0.050 Uiso 1 1 calc R
C33 C 1.3530(2) 0.50544(17) 0.1652(2) 0.0317(12) Uani 1 1 d .
H33A H 1.3693 0.4911 0.1890 0.047 Uiso 1 1 calc R
H33B H 1.3723 0.5210 0.1451 0.047 Uiso 1 1 calc R
H33C H 1.3373 0.4845 0.1474 0.047 Uiso 1 1 calc R
C34 C 1.30486(19) 0.56548(18) 0.10635(18) 0.0301(11) Uani 1 1 d .
C35 C 1.33712(14) 0.50579(14) 0.26808(16) 0.0189(9) Uani 1 1 d .
H35A H 1.3513 0.4838 0.2496 0.023 Uiso 1 1 calc R
H35B H 1.3590 0.5203 0.2864 0.023 Uiso 1 1 calc R
C36 C 1.30534(18) 0.48444(18) 0.30039(19) 0.0290(11) Uani 1 1 d .
C37 C 1.31210(19) 0.48348(18) 0.3498(2) 0.0314(11) Uani 1 1 d .
C38 C 1.2801(2) 0.4655(2) 0.3789(2) 0.0364(12) Uani 1 1 d .
C39 C 1.2388(2) 0.4529(2) 0.3618(2) 0.0402(13) Uani 1 1 d .
C40 C 1.2338(2) 0.45283(19) 0.3133(2) 0.0349(12) Uani 1 1 d .
C41 C 1.2663(2) 0.46696(18) 0.28320(19) 0.0308(11) Uani 1 1 d .
C42 C 1.2597(2) 0.4618(2) 0.2306(2) 0.0407(14) Uani 1 1 d .
H42A H 1.2300 0.4552 0.2244 0.061 Uiso 1 1 calc R
H42B H 1.2776 0.4388 0.2194 0.061 Uiso 1 1 calc R
H42C H 1.2674 0.4881 0.2152 0.061 Uiso 1 1 calc R
C43 C 1.3526(2) 0.5016(2) 0.3712(2) 0.0373(12) Uani 1 1 d .
H43A H 1.3714 0.5117 0.3470 0.056 Uiso 1 1 calc R
H43B H 1.3670 0.4794 0.3887 0.056 Uiso 1 1 calc R
H43C H 1.3453 0.5250 0.3915 0.056 Uiso 1 1 calc R
C44 C 1.2037(3) 0.4363(3) 0.3941(3) 0.0535(18) Uani 1 1 d .
H44A H 1.1786 0.4292 0.3763 0.080 Uiso 1 1 calc R
H44B H 1.1966 0.4583 0.4164 0.080 Uiso 1 1 calc R
H44C H 1.2139 0.4111 0.4101 0.080 Uiso 1 1 calc R
C45 C 1.2865(2) 0.4640(2) 0.4309(2) 0.0407(14) Uani 1 1 d .
C46 C 1.1921(2) 0.4373(2) 0.2932(2) 0.0415(14) Uani 1 1 d .
C52 C 1.2543(3) 0.7540(3) 0.3410(3) 0.0512(17) Uani 1 1 d .
H52A H 1.2617 0.7759 0.3203 0.061 Uiso 1 1 calc R
C53 C 1.2655(3) 0.7585(3) 0.3873(3) 0.062(2) Uani 1 1 d .
H53A H 1.2795 0.7831 0.3979 0.075 Uiso 1 1 calc R
C54 C 1.2548(3) 0.7241(3) 0.4185(3) 0.069(2) Uani 1 1 d .
H54A H 1.2612 0.7261 0.4500 0.083 Uiso 1 1 calc R
C55 C 1.2356(3) 0.6895(3) 0.4015(3) 0.062(2) Uani 1 1 d .
H55A H 1.2300 0.6662 0.4211 0.074 Uiso 1 1 calc R
C56 C 1.2235(3) 0.6870(3) 0.3543(3) 0.056(2) Uani 1 1 d .
H56A H 1.2086 0.6628 0.3437 0.067 Uiso 1 1 calc R
C57 C 1.1563(3) 0.7610(4) 0.5256(3) 0.074(3) Uani 1 1 d .
H57A H 1.1722 0.7854 0.5332 0.089 Uiso 1 1 calc R
C58 C 1.1767(4) 0.7218(4) 0.5242(3) 0.082(4) Uani 1 1 d .
H58A H 1.2060 0.7188 0.5301 0.098 Uiso 1 1 calc R
C59 C 1.1482(5) 0.6838(4) 0.5127(5) 0.094(4) Uani 1 1 d .
H59A H 1.1593 0.6560 0.5131 0.113 Uiso 1 1 calc R
C60 C 1.1073(5) 0.6905(4) 0.5020(5) 0.104(5) Uani 1 1 d .
H60A H 1.0904 0.6675 0.4922 0.125 Uiso 1 1 calc R
C61 C 1.0892(4) 0.7318(3) 0.5053(3) 0.079(3) Uani 1 1 d .
H61A H 1.0599 0.7352 0.4997 0.094 Uiso 1 1 calc R
C62 C 1.0605(2) 0.9111(2) 0.5581(2) 0.0442(15) Uani 1 1 d .
H62A H 1.0893 0.9134 0.5668 0.053 Uiso 1 1 calc R
C63 C 1.0329(3) 0.9408(2) 0.5727(3) 0.0504(17) Uani 1 1 d .
H63A H 1.0432 0.9641 0.5898 0.060 Uiso 1 1 calc R
C64 C 0.9898(3) 0.9382(2) 0.5634(3) 0.0519(18) Uani 1 1 d .
H64A H 0.9702 0.9582 0.5749 0.062 Uiso 1 1 calc R
C65 C 0.9774(2) 0.9049(3) 0.5365(3) 0.0540(19) Uani 1 1 d .
H65A H 0.9484 0.9031 0.5282 0.065 Uiso 1 1 calc R
C66 C 1.0051(2) 0.8734(2) 0.5204(2) 0.0417(14) Uani 1 1 d .
H66A H 0.9949 0.8503 0.5030 0.050 Uiso 1 1 calc R
C72 C 0.8044(3) 0.6362(3) 0.1896(3) 0.062(2) Uani 1 1 d .
H72A H 0.7854 0.6489 0.2106 0.075 Uiso 1 1 calc R
C73 C 0.7904(4) 0.6285(3) 0.1454(4) 0.074(3) Uani 1 1 d .
H73A H 0.7619 0.6342 0.1376 0.089 Uiso 1 1 calc R
C74 C 0.8177(4) 0.6125(4) 0.1129(3) 0.083(3) Uani 1 1 d .
H74A H 0.8086 0.6061 0.0829 0.100 Uiso 1 1 calc R
C75 C 0.8599(6) 0.6062(5) 0.1270(4) 0.106(5) Uani 1 1 d .
H75A H 0.8800 0.5982 0.1047 0.128 Uiso 1 1 calc R
C76 C 0.8743(4) 0.6112(4) 0.1725(4) 0.074(3) Uani 1 1 d .
H76A H 0.9025 0.6046 0.1809 0.089 Uiso 1 1 calc R
C87 C 1.0665(2) 0.93478(19) 0.2694(3) 0.0414(14) Uani 1 1 d .
H87A H 1.0572 0.9407 0.2995 0.050 Uiso 1 1 calc R
C88 C 1.0994(2) 0.9050(2) 0.2639(3) 0.0458(16) Uani 1 1 d .
H88A H 1.1125 0.8925 0.2896 0.055 Uiso 1 1 calc R
C89 C 1.1120(2) 0.8946(2) 0.2209(4) 0.057(2) Uani 1 1 d .
H89A H 1.1334 0.8740 0.2163 0.068 Uiso 1 1 calc R
C90 C 1.0925(2) 0.9154(2) 0.1822(3) 0.0492(17) Uani 1 1 d .
H90A H 1.1008 0.9091 0.1519 0.059 Uiso 1 1 calc R
C91 C 1.0605(2) 0.9453(2) 0.1916(3) 0.0441(15) Uani 1 1 d .
H91A H 1.0473 0.9593 0.1669 0.053 Uiso 1 1 calc R
N2 N 1.23281(19) 0.71857(18) 0.3246(2) 0.0412(12) Uani 1 1 d .
N4 N 0.8450(2) 0.62625(18) 0.2046(2) 0.0454(14) Uani 1 1 d .
N6 N 1.04813(17) 0.87732(17) 0.53088(17) 0.0358(11) Uani 1 1 d .
N7 N 1.1120(2) 0.7653(2) 0.5158(2) 0.0538(16) Uani 1 1 d .
N9 N 1.04770(14) 0.95483(15) 0.2356(2) 0.0404(13) Uani 1 1 d .
O1 O 1.16707(15) 0.76164(16) 0.27768(15) 0.0409(10) Uani 1 1 d .
O2 O 1.12765(16) 0.70644(15) 0.30181(16) 0.0425(11) Uani 1 1 d .
O3 O 1.06447(14) 0.81941(14) 0.45533(14) 0.0345(9) Uani 1 1 d .
O4 O 1.10208(17) 0.87453(14) 0.42650(14) 0.0411(10) Uani 1 1 d .
O5 O 0.90834(17) 0.67686(17) 0.24993(19) 0.0525(13) Uani 1 1 d .
O6 O 0.85348(18) 0.7233(2) 0.2581(2) 0.0659(18) Uani 1 1 d .
O7 O 0.98274(19) 0.7643(2) 0.08904(18) 0.0608(15) Uani 1 1 d .
O8 O 0.9259(3) 0.8103(3) 0.0874(2) 0.080(2) Uani 1 1 d .
O9 O 1.24890(14) 0.67150(12) 0.24092(15) 0.0357(9) Uani 1 1 d .
O10 O 1.20147(14) 0.62155(15) 0.26386(16) 0.0409(10) Uani 1 1 d .
O11 O 1.28941(16) 0.53509(13) 0.08272(14) 0.0380(9) Uani 1 1 d .
O12 O 1.32477(14) 0.59759(13) 0.08902(13) 0.0319(8) Uani 1 1 d .
O13 O 1.27238(19) 0.49334(18) 0.45570(16) 0.0521(13) Uani 1 1 d .
O14 O 1.3066(2) 0.4330(2) 0.44690(19) 0.0648(17) Uani 1 1 d .
O15 O 1.18901(16) 0.39527(16) 0.29212(17) 0.0457(11) Uani 1 1 d .
O16 O 1.16453(16) 0.46350(18) 0.2814(2) 0.0577(14) Uani 1 1 d .
O17 O 1.0384(5) 0.7184(5) 0.0183(6) 0.157(5) Uiso 1 1 d .
Cl2 Cl 1.0128(3) 1.0190(3) 0.1004(4) 0.102(2) Uiso 0.40 1 d P
Cl2' Cl 1.0581(11) 1.0195(11) 0.0612(13) 0.093(8) Uiso 0.10 1 d P
O2W O 1.2573(2) 0.76707(17) 0.2274(2) 0.0567(14) Uani 1 1 d .
O22 O 1.14966(19) 0.8613(2) 0.5047(2) 0.0580(14) Uani 1 1 d .
O1W O 0.9111(3) 0.5774(3) 0.2701(3) 0.0799(19) Uiso 1 1 d .
C81 C 0.9373(4) 0.7050(6) 0.0198(8) 0.073(6) Uiso 0.45 1 d PG
H81A H 0.9675 0.7116 0.0222 0.087 Uiso 0.45 1 d PR
N3 N 0.9075(6) 0.7385(4) 0.0183(6) 0.054(4) Uiso 0.45 1 d PG
C80 C 0.8637(5) 0.7294(6) 0.0150(12) 0.21(4) Uiso 0.45 1 d PG
H80A H 0.8431 0.7525 0.0140 0.258 Uiso 0.45 1 d PR
C79 C 0.8497(4) 0.6868(7) 0.0131(14) 0.26(5) Uiso 0.45 1 d PG
H79A H 0.8195 0.6806 0.0108 0.315 Uiso 0.45 1 d PR
C78 C 0.8795(6) 0.6534(5) 0.0146(10) 0.084(7) Uiso 0.45 1 d PG
H78A H 0.8699 0.6240 0.0132 0.101 Uiso 0.45 1 d PR
C77 C 0.9233(6) 0.6625(5) 0.0179(8) 0.079(6) Uiso 0.45 1 d PG
H77A H 0.9439 0.6394 0.0189 0.094 Uiso 0.45 1 d PR
N3' N 0.9362(4) 0.7241(7) 0.0201(7) 0.086(5) Uiso 0.55 1 d PG
C81' C 0.8984(5) 0.7481(4) 0.0177(7) 0.093(8) Uiso 0.55 1 d PG
H81B H 0.8998 0.7790 0.0170 0.112 Uiso 0.55 1 d PR
C80' C 0.8587(4) 0.7274(5) 0.0163(7) 0.070(5) Uiso 0.55 1 d PG
H80B H 0.8326 0.7440 0.0146 0.084 Uiso 0.55 1 d PR
C79' C 0.8567(5) 0.6826(5) 0.0172(8) 0.090(7) Uiso 0.55 1 d PG
H79B H 0.8293 0.6683 0.0162 0.108 Uiso 0.55 1 d PR
C78' C 0.8945(7) 0.6586(4) 0.0196(11) 0.177(19) Uiso 0.55 1 d PG
H78B H 0.8931 0.6276 0.0203 0.212 Uiso 0.55 1 d PR
C77' C 0.9342(5) 0.6793(7) 0.0211(10) 0.172(17) Uiso 0.55 1 d PG
H77B H 0.9603 0.6627 0.0228 0.206 Uiso 0.55 1 d PR
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'
Cu Cu 0.3201 1.2651 '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'
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
O3 Cu1 O12 169.89(18) . 8_545
O3 Cu1 N6 91.38(19) . .
O12 Cu1 N6 88.25(19) 8_545 .
O3 Cu1 N7 89.1(2) . .
O12 Cu1 N7 89.1(2) 8_545 .
N6 Cu1 N7 167.4(3) . .
O3 Cu1 O22 98.00(19) . .
O12 Cu1 O22 92.06(19) 8_545 .
N6 Cu1 O22 97.8(2) . .
N7 Cu1 O22 94.5(3) . .
O9 Cu2 O1 179.7(2) . .
O9 Cu2 N2 91.8(2) . .
O1 Cu2 N2 88.47(19) . .
O9 Cu2 N1 92.31(16) . .
O1 Cu2 N1 87.42(16) . .
N2 Cu2 N1 167.9(2) . .
O9 Cu2 O2W 87.17(18) . .
O1 Cu2 O2W 92.72(19) . .
N2 Cu2 O2W 95.4(3) . .
N1 Cu2 O2W 96.2(2) . .
N9 Cu3 N9 163.9(4) 2_775 .
N9 Cu3 N8 88.28(15) 2_775 2_775
N9 Cu3 N8 89.50(15) . 2_775
N9 Cu3 N8 89.50(16) 2_775 .
N9 Cu3 N8 88.28(16) . .
N8 Cu3 N8 164.1(3) 2_775 .
N9 Cu3 Cl1 98.0(2) 2_775 .
N9 Cu3 Cl1 98.0(2) . .
N8 Cu3 Cl1 97.97(15) 2_775 .
N8 Cu3 Cl1 97.97(15) . .
N5 Cu4 O5 88.94(19) . .
N5 Cu4 O15 89.14(18) . 2_765
O5 Cu4 O15 167.1(2) . 2_765
N5 Cu4 N4 171.3(3) . .
O5 Cu4 N4 90.5(2) . .
O15 Cu4 N4 89.4(2) 2_765 .
N5 Cu4 O1W 94.3(3) . .
O5 Cu4 O1W 93.7(3) . .
O15 Cu4 O1W 99.2(3) 2_765 .
N4 Cu4 O1W 94.4(3) . .
O7 Cu5' O13 176.7(3) . 8_544
O7 Cu5' N3' 88.1(6) . .
O13 Cu5' N3' 95.2(6) 8_544 .
O7 Cu5' O17 94.4(5) . .
O13 Cu5' O17 85.0(5) 8_544 .
N3' Cu5' O17 95.9(7) . .
O7 Cu5' Cu5 92.3(2) . .
O13 Cu5' Cu5 88.98(19) 8_544 .
N3' Cu5' Cu5 71.4(5) . .
O17 Cu5' Cu5 165.5(4) . .
O7 Cu5' C81 88.0(5) . .
O13 Cu5' C81 95.2(5) 8_544 .
N3' Cu5' C81 11.0(5) . .
O17 Cu5' C81 85.0(6) . .
Cu5 Cu5' C81 82.4(4) . .
C81' Cu5 O8 95.5(6) . .
C81' Cu5 O14 94.8(6) . 8_544
O8 Cu5 O14 169.2(3) . 8_544
C81' Cu5 N3 10.5(6) . .
O8 Cu5 N3 95.3(6) . .
O14 Cu5 N3 94.3(6) 8_544 .
C81' Cu5 Cu5' 84.8(5) . .
O8 Cu5 Cu5' 88.5(2) . .
O14 Cu5 Cu5' 89.40(19) 8_544 .
N3 Cu5 Cu5' 74.3(5) . .
C51 N1 C47 120.0 . .
N1 C51 C50 120.0 . .
C49 C50 C51 120.0 . .
C48 C49 C50 120.0 . .
C49 C48 C47 120.0 . .
C48 C47 N1 120.0 . .
C82 N8 C86 120.0 . .
C86 N8 Cu3 130.16(15) . .
N8 C82 C83 120.0 . .
C82 C83 C84 120.0 . .
C85 C84 C83 120.0 . .
C84 C85 C86 120.0 . .
C85 C86 N8 120.0 . .
C67 N5 C71 120.0 . .
N5 C67 C68 120.0 . .
C69 C68 C67 120.0 . .
C68 C69 C70 120.0 . .
C71 C70 C69 120.0 . .
C70 C71 N5 120.0 . .
O2 C1 O1 123.5(5) . .
O2 C1 C2 120.2(6) . .
O1 C1 C2 116.3(5) . .
C7 C2 C3 123.4(4) . .
C7 C2 C1 120.0(4) . .
C3 C2 C1 116.4(5) . .
C4 C3 C2 115.9(5) . .
C4 C3 C8 122.3(5) . .
C2 C3 C8 121.7(5) . .
C5 C4 C3 122.7(5) . .
C5 C4 C11 122.0(5) . .
C3 C4 C11 115.2(5) . .
C4 C5 C6 119.7(5) . .
C4 C5 C9 118.2(5) . .
C6 C5 C9 122.1(5) . .
C5 C6 C7 118.8(5) . .
C5 C6 C12 117.7(4) . .
C7 C6 C12 123.2(4) . .
C2 C7 C6 119.3(4) . .
C2 C7 C10 119.5(4) . .
C6 C7 C10 121.2(5) . .
O4 C11 O3 124.8(5) . .
O4 C11 C4 119.5(5) . .
O3 C11 C4 115.5(5) . .
C13 C12 C6 120.9(4) . .
C14 C13 C18 120.3(5) . .
C14 C13 C12 121.3(5) . .
C18 C13 C12 118.3(5) . .
C13 C14 C15 118.1(5) . .
C13 C14 C23 123.7(5) . .
C15 C14 C23 118.2(5) . .
C16 C15 C14 123.4(6) . .
C16 C15 C20 117.9(5) . .
C14 C15 C20 118.7(6) . .
C15 C16 C17 118.1(5) . .
C15 C16 C22 122.2(5) . .
C17 C16 C22 119.5(6) . .
C18 C17 C16 120.5(5) . .
C18 C17 C19 121.6(5) . .
C16 C17 C19 117.8(5) . .
C17 C18 C13 119.6(5) . .
C17 C18 C21 119.2(5) . .
C13 C18 C21 121.2(5) . .
O5 C19 O6 121.7(7) . .
O5 C19 C17 118.7(6) . .
O6 C19 C17 119.4(8) . .
O8 C20 O7 125.7(7) . .
O8 C20 C15 120.3(8) . .
O7 C20 C15 113.9(7) . .
O10 C24 O9 124.3(5) . .
O10 C24 C25 121.5(6) . .
O9 C24 C25 114.2(5) . .
C30 C25 C26 121.0(5) . .
C30 C25 C24 119.6(5) . .
C26 C25 C24 119.4(5) . .
C25 C26 C27 120.3(5) . .
C25 C26 C32 118.3(5) . .
C27 C26 C32 121.4(5) . .
C28 C27 C26 119.1(4) . .
C28 C27 C35 121.4(4) . .
C26 C27 C35 119.5(4) . .
C27 C28 C29 118.6(4) . .
C27 C28 C33 122.0(5) . .
C29 C28 C33 119.4(5) . .
C30 C29 C28 122.6(5) . .
C30 C29 C34 117.7(5) . .
C28 C29 C34 119.7(4) . .
C25 C30 C29 118.3(5) . .
C25 C30 C31 122.0(5) . .
C29 C30 C31 119.8(5) . .
O11 C34 O12 124.0(5) . .
O11 C34 C29 119.7(5) . .
O12 C34 C29 116.2(5) . .
C36 C35 C27 112.8(4) . .
C41 C36 C37 117.5(5) . .
C41 C36 C35 120.8(5) . .
C37 C36 C35 121.6(5) . .
C38 C37 C36 119.4(5) . .
C38 C37 C43 119.4(5) . .
C36 C37 C43 121.2(5) . .
C37 C38 C39 122.3(6) . .
C37 C38 C45 120.3(6) . .
C39 C38 C45 116.9(6) . .
C40 C39 C38 116.3(6) . .
C40 C39 C44 121.8(6) . .
C38 C39 C44 121.6(6) . .
C41 C40 C39 122.4(6) . .
C41 C40 C46 118.9(5) . .
C39 C40 C46 118.7(6) . .
C40 C41 C36 121.3(5) . .
C40 C41 C42 118.8(5) . .
C36 C41 C42 119.9(5) . .
O14 C45 O13 122.5(6) . .
O14 C45 C38 117.3(6) . .
O13 C45 C38 120.1(6) . .
O16 C46 O15 127.2(7) . .
O16 C46 C40 119.7(6) . .
O15 C46 C40 113.1(6) . .
N2 C52 C53 122.3(8) . .
C52 C53 C54 118.1(9) . .
C55 C54 C53 118.5(8) . .
C54 C55 C56 121.3(9) . .
N2 C56 C55 121.3(8) . .
C58 C57 N7 121.9(12) . .
C57 C58 C59 115.4(10) . .
C60 C59 C58 119.3(10) . .
C59 C60 C61 120.8(14) . .
N7 C61 C60 122.1(12) . .
C63 C62 N6 122.3(7) . .
C62 C63 C64 121.9(8) . .
C65 C64 C63 116.1(7) . .
C64 C65 C66 123.8(8) . .
N6 C66 C65 117.9(7) . .
N4 C72 C73 123.3(9) . .
C74 C73 C72 120.5(10) . .
C73 C74 C75 116.0(9) . .
C74 C75 C76 124.3(13) . .
N4 C76 C75 117.3(12) . .
N9 C87 C88 124.4(8) . .
C89 C88 C87 118.9(8) . .
C88 C89 C90 119.4(7) . .
C91 C90 C89 117.2(8) . .
N9 C91 C90 122.5(8) . .
C56 N2 C52 118.3(7) . .
C56 N2 Cu2 119.2(5) . .
C52 N2 Cu2 122.0(5) . .
C72 N4 C76 118.2(8) . .
C72 N4 Cu4 122.6(5) . .
C76 N4 Cu4 119.2(7) . .
C62 N6 C66 117.9(6) . .
C62 N6 Cu1 122.7(5) . .
C66 N6 Cu1 117.2(4) . .
C61 N7 C57 120.2(9) . .
C61 N7 Cu1 121.9(6) . .
C57 N7 Cu1 117.9(7) . .
C87 N9 C91 117.6(6) . .
C87 N9 Cu3 123.1(6) . .
C91 N9 Cu3 119.3(5) . .
C1 O1 Cu2 110.4(4) . .
C11 O3 Cu1 122.8(4) . .
C19 O5 Cu4 111.4(5) . .
C20 O7 Cu5' 115.6(5) . .
C20 O8 Cu5 116.4(6) . .
C24 O9 Cu2 116.7(4) . .
C34 O12 Cu1 104.0(3) . 8_544
C45 O13 Cu5' 121.4(5) . 8_545
C45 O14 Cu5 116.1(5) . 8_545
C46 O15 Cu4 122.5(5) . 2_765
Cl2 Cl2 Cl2' 116.3(13) 2_775 .
N3' C81 C77' 169(4) . .
C77' C81 N3 131.5(15) . .
N3' C81 C77 158.4(19) . .
N3 C81 C77 120.0 . .
C77' C81 C81' 131.2(18) . .
C77 C81 C81' 119.6(8) . .
N3' C81 C78' 134(2) . .
N3 C81 C78' 95.7(8) . .
C81' C81 C78' 95.3(8) . .
C77' C81 Cu5' 148.1(18) . .
N3 C81 Cu5' 80.1(9) . .
C77 C81 Cu5' 159.9(9) . .
C81' C81 Cu5' 80.5(8) . .
C78' C81 Cu5' 175.2(12) . .
N3' N3 C80 141.6(11) . .
C80 N3 C81 120.0 . .
N3' N3 C80' 140.5(16) . .
C80 N3 C80' 2.1(17) . .
C81 N3 C80' 118.9(9) . .
N3' N3 Cu5 101.5(16) . .
C80 N3 Cu5 116.8(10) . .
C81 N3 Cu5 123.1(10) . .
C80' N3 Cu5 118.0(10) . .
C81' C80 N3 16.6(8) . .
C81' C80 C79 136.6(8) . .
N3 C80 C79 120.0 . .
C81' C80 C79' 126.5(14) . .
N3 C80 C79' 110.0(9) . .
C80' C79 C78 125.6(8) . .
C78 C79 C80 120.0 . .
C80 C79 C78' 103.7(7) . .
C78' C78 C79' 107(3) . .
C78' C78 C79 112(2) . .
C79' C78 C77 115.8(10) . .
C79 C78 C77 120.0 . .
C77' C77 C78' 130(3) . .
C77' C77 C78 134.8(17) . .
C78' C77 C81 115.7(12) . .
C78 C77 C81 120.0 . .
C78' C77 N3' 109.4(14) . .
C78 C77 N3' 113.6(6) . .
C81' N3' C77' 120.0 . .
C81 N3' C77 15.2(13) . .
N3 N3' C77 104.8(13) . .
N3 N3' Cu5' 112.7(16) . .
C81' N3' Cu5' 107.0(11) . .
C77' N3' Cu5' 133.0(11) . .
C80 C81' N3' 119.3(10) . .
C80' C81' N3' 120.0 . .
C80 C81' C81 103.8(11) . .
C80 C81' Cu5 143.8(14) . .
C80' C81' Cu5 143.2(10) . .
N3' C81' Cu5 96.8(10) . .
C81 C81' Cu5 112.3(10) . .
C79 C80' C81' 130.0(10) . .
C81' C80' C79' 120.0 . .
C79 C80' N3 115.4(13) . .
C79' C80' N3 105.3(6) . .
C78 C79' C80' 139.3(11) . .
C80' C79' C78' 120.0 . .
C78 C79' C80 133.2(17) . .
C78' C79' C80 114.1(7) . .
C78 C78' C77 157(7) . .
C78 C78' C77' 163(5) . .
C77 C78' C79' 139.3(12) . .
C77' C78' C79' 120.0 . .
C77 C78' C79 138.9(19) . .
C77' C78' C79 120.2(8) . .
C79' C78' C79 3.7(19) . .
C78 C78' C81 148(4) . .
C79' C78' C81 100.1(5) . .
C79 C78' C81 100.3(9) . .
C77 C77' C81 152(4) . .
C81 C77' C78' 124.2(13) . .
C77 C77' N3' 148(2) . .
C78' C77' N3' 120.0 . .
C81 C77' C78 121.6(18) . .
N3' C77' C78 117.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.995(4) .
Cu1 O12 2.005(4) 8_545
Cu1 N6 2.008(5) .
Cu1 N7 2.039(7) .
Cu1 O22 2.327(6) .
Cu2 O9 1.954(4) .
Cu2 O1 1.967(4) .
Cu2 N2 2.026(6) .
Cu2 N1 2.030(5) .
Cu2 O2W 2.375(6) .
Cu3 N9 2.057(5) 2_775
Cu3 N9 2.057(5) .
Cu3 N8 2.066(4) 2_775
Cu3 N8 2.066(4) .
Cu3 Cl1 2.442(3) .
Cu4 N5 1.959(6) .
Cu4 O5 1.984(5) .
Cu4 O15 1.989(4) 2_765
Cu4 N4 2.003(6) .
Cu4 O1W 2.310(8) .
Cu5' O7 1.897(6) .
Cu5' O13 1.962(5) 8_544
Cu5' N3' 2.058(15) .
Cu5' O17 2.215(16) .
Cu5' C81 2.462(15) .
Cu5 O8 2.008(6) .
Cu5 O14 2.059(6) 8_544
Cu5 N3 2.102(13) .
N1 C51 1.3900 .
N1 C47 1.3900 .
C51 C50 1.3900 .
C50 C49 1.3900 .
C49 C48 1.3900 .
C48 C47 1.3900 .
N8 C82 1.3900 .
N8 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
N5 C67 1.3900 .
N5 C71 1.3900 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C1 O2 1.194(8) .
C1 O1 1.319(8) .
C1 C2 1.511(7) .
C2 C7 1.377(7) .
C2 C3 1.416(7) .
C3 C4 1.404(7) .
C3 C8 1.496(8) .
C4 C5 1.400(8) .
C4 C11 1.521(7) .
C5 C6 1.411(7) .
C5 C9 1.521(7) .
C6 C7 1.426(7) .
C6 C12 1.534(7) .
C7 C10 1.509(7) .
C11 O4 1.255(8) .
C11 O3 1.260(7) .
C12 C13 1.527(7) .
C13 C14 1.397(8) .
C13 C18 1.407(7) .
C14 C15 1.401(8) .
C14 C23 1.523(7) .
C15 C16 1.358(9) .
C15 C20 1.526(9) .
C16 C17 1.422(8) .
C16 C22 1.539(8) .
C17 C18 1.392(8) .
C17 C19 1.486(9) .
C18 C21 1.522(7) .
C19 O5 1.277(10) .
C19 O6 1.290(10) .
C20 O8 1.215(11) .
C20 O7 1.333(11) .
C24 O10 1.248(8) .
C24 O9 1.281(8) .
C24 C25 1.487(8) .
C25 C30 1.389(8) .
C25 C26 1.419(8) .
C26 C27 1.435(7) .
C26 C32 1.522(7) .
C27 C28 1.399(7) .
C27 C35 1.527(6) .
C28 C29 1.432(7) .
C28 C33 1.510(6) .
C29 C30 1.402(7) .
C29 C34 1.520(7) .
C30 C31 1.511(8) .
C34 O11 1.257(7) .
C34 O12 1.273(7) .
C35 C36 1.508(7) .
C36 C41 1.416(8) .
C36 C37 1.437(8) .
C37 C38 1.414(9) .
C37 C43 1.507(8) .
C38 C39 1.425(9) .
C38 C45 1.510(8) .
C39 C40 1.405(9) .
C39 C44 1.519(9) .
C40 C41 1.399(9) .
C40 C46 1.498(9) .
C41 C42 1.535(7) .
C45 O14 1.234(9) .
C45 O13 1.236(9) .
C46 O16 1.226(10) .
C46 O15 1.307(8) .
C52 N2 1.370(10) .
C52 C53 1.382(12) .
C53 C54 1.433(15) .
C54 C55 1.323(14) .
C55 C56 1.411(11) .
C56 N2 1.331(11) .
C57 C58 1.368(14) .
C57 N7 1.409(12) .
C58 C59 1.51(2) .
C59 C60 1.32(2) .
C60 C61 1.402(13) .
C61 N7 1.293(14) .
C62 C63 1.325(11) .
C62 N6 1.364(9) .
C63 C64 1.367(12) .
C64 C65 1.345(12) .
C65 C66 1.381(10) .
C66 N6 1.375(9) .
C72 N4 1.365(12) .
C72 C73 1.365(13) .
C73 C74 1.357(16) .
C74 C75 1.39(2) .
C75 C76 1.390(17) .
C76 N4 1.377(12) .
C87 N9 1.292(9) .
C87 C88 1.386(10) .
C88 C89 1.336(13) .
C89 C90 1.420(13) .
C90 C91 1.383(10) .
C91 N9 1.361(11) .
O12 Cu1 2.005(4) 8_544
O13 Cu5' 1.962(5) 8_545
O14 Cu5 2.059(6) 8_545
O15 Cu4 1.989(4) 2_765
Cl2 Cl2 1.420(19) 2_775
C81 N3 1.3900 .
C81 C77 1.3900 .
N3 C80 1.3900 .
C80 C79 1.3900 .
C79 C78 1.3900 .
C78 C77 1.3900 .
N3' C81' 1.3900 .
N3' C77' 1.3900 .
C81' C80' 1.3900 .
C80' C79' 1.3900 .
C79' C78' 1.3900 .
C78' C77' 1.3900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 0.154 0.011 11737 3999 ' '
