#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106004.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_7106004
loop_
_publ_author_name
'Ning Li'
'Feilong Jiang'
'Lian Chen'
'Xingjun Li'
'Qihui Chen'
'Maochun Hong'
_publ_section_title
;
 From discrete octahedral nanocages to 1D coordination polymer:
 Coordination-driven a single-crystal-to-single-crystal transformation via
 anion exchange
;
_journal_name_full               Chem.Commun.
_journal_page_first              2327
_journal_paper_doi               10.1039/c0cc04601a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C60 H104 Cl6 Cu3 N24 O26 P4'
_chemical_formula_weight         2104.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.187(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.332(7)
_cell_length_b                   18.535(3)
_cell_length_c                   35.992(7)
_cell_measurement_temperature    173(2)
_cell_volume                     21329(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.4300
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3400
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         18630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1209
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3528
_refine_ls_wR_factor_ref         0.4016
_reflns_number_gt                13596
_reflns_number_total             18630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04601A.TXT
_cod_data_source_block           c:\lining58\1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        21330(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.54643(5) 0.2500 0.0508(3) Uani 1 2 d S . .
Cu2 Cu 0.5000 -0.16886(5) 0.2500 0.0555(3) Uani 1 2 d S . .
Cu3 Cu 0.45848(3) 0.18704(4) 0.40407(3) 0.0699(3) Uani 1 1 d . . .
Cu4 Cu 0.69547(3) 0.19040(4) 0.37329(3) 0.0675(3) Uani 1 1 d . . .
Cl4 Cl 0.5000 0.68878(8) 0.2500 0.0607(5) Uani 1 2 d S . .
P3 P 0.62945(5) 0.37772(8) 0.23215(5) 0.0571(4) Uani 1 1 d . . .
P4 P 0.58150(5) 0.38179(8) 0.40051(5) 0.0599(4) Uani 1 1 d . . .
P1 P 0.37066(5) -0.00084(8) 0.26672(5) 0.0627(4) Uani 1 1 d . . .
N24 N 0.49866(14) 0.5406(2) 0.30623(14) 0.0543(10) Uani 1 1 d . . .
N4 N 0.47300(15) -0.1629(2) 0.29008(15) 0.0574(11) Uani 1 1 d . . .
N18 N 0.56367(14) 0.5403(2) 0.27700(14) 0.0560(10) Uani 1 1 d . . .
N12 N 0.68227(16) 0.1644(3) 0.42136(17) 0.0659(12) Uani 1 1 d . . .
N15 N 0.64965(15) 0.4392(3) 0.26815(16) 0.0662(12) Uani 1 1 d . . .
H41 H 0.6771 0.4421 0.2799 0.079 Uiso 1 1 calc R . .
N7 N 0.55112(16) -0.0493(3) 0.41302(18) 0.0705(13) Uani 1 1 d . . .
H16 H 0.5549 -0.0962 0.4166 0.085 Uiso 1 1 calc R . .
N19 N 0.60037(17) 0.3380(3) 0.44502(17) 0.0711(14) Uani 1 1 d . . .
H46 H 0.6261 0.3482 0.4626 0.085 Uiso 1 1 calc R . .
N2 N 0.34127(17) -0.0446(3) 0.22455(17) 0.0699(13) Uani 1 1 d . . .
H6 H 0.3393 -0.0915 0.2271 0.084 Uiso 1 1 calc R . .
C41 C 0.62799(16) 0.4885(3) 0.28259(17) 0.0560(12) Uani 1 1 d . . .
N22 N 0.69263(16) 0.2979(3) 0.38475(17) 0.0646(12) Uani 1 1 d . . .
N17 N 0.70918(16) 0.2144(3) 0.32545(17) 0.0666(12) Uani 1 1 d . . .
N16 N 0.55731(17) 0.2948(3) 0.10359(16) 0.0678(13) Uani 1 1 d . . .
C45 C 0.58419(16) 0.4923(3) 0.26490(18) 0.0572(12) Uani 1 1 d . . .
H45 H 0.5686 0.4594 0.2436 0.069 Uiso 1 1 calc R . .
C26 C 0.64396(19) 0.0912(3) 0.44923(18) 0.0639(14) Uani 1 1 d . . .
C11 C 0.42141(18) -0.1118(3) 0.30936(18) 0.0608(13) Uani 1 1 d . . .
N5 N 0.30170(16) 0.0833(3) 0.13860(17) 0.0679(13) Uani 1 1 d . . .
C52 C 0.4980(2) 0.5389(3) 0.3829(2) 0.0703(16) Uani 1 1 d . . .
H52 H 0.4973 0.5384 0.4091 0.084 Uiso 1 1 calc R . .
N23 N 0.51815(17) 0.2130(3) 0.44340(16) 0.0671(12) Uani 1 1 d . . .
C36 C 0.59051(18) 0.3933(3) 0.14902(19) 0.0630(14) Uani 1 1 d . . .
N6 N 0.39758(17) 0.1609(3) 0.36764(18) 0.0674(13) Uani 1 1 d . . .
C5 C 0.38839(19) 0.1144(3) 0.3369(2) 0.0657(15) Uani 1 1 d . . .
H5 H 0.4107 0.0929 0.3327 0.079 Uiso 1 1 calc R . .
N1 N 0.38912(17) -0.0626(3) 0.30290(18) 0.0723(14) Uani 1 1 d . . .
H11 H 0.3774 -0.0651 0.3201 0.087 Uiso 1 1 calc R . .
C43 C 0.62849(19) 0.5844(3) 0.3268(2) 0.0690(16) Uani 1 1 d . . .
H43 H 0.6433 0.6170 0.3486 0.083 Uiso 1 1 calc R . .
C15 C 0.44260(18) -0.1147(3) 0.28414(19) 0.0608(13) Uani 1 1 d . . .
H15 H 0.4352 -0.0814 0.2621 0.073 Uiso 1 1 calc R . .
C44 C 0.58566(18) 0.5844(3) 0.30841(18) 0.0603(13) Uani 1 1 d . . .
H44 H 0.5710 0.6167 0.3182 0.072 Uiso 1 1 calc R . .
C14 C 0.48470(19) -0.2076(3) 0.3219(2) 0.0629(14) Uani 1 1 d . . .
H14 H 0.5064 -0.2413 0.3260 0.075 Uiso 1 1 calc R . .
C34 C 0.7411(2) 0.1822(3) 0.3217(2) 0.0720(17) Uani 1 1 d . . .
H34 H 0.7573 0.1477 0.3417 0.086 Uiso 1 1 calc R . .
C13 C 0.4668(2) -0.2070(4) 0.3489(2) 0.0740(17) Uani 1 1 d . . .
H13 H 0.4765 -0.2390 0.3717 0.089 Uiso 1 1 calc R . .
C42 C 0.65010(19) 0.5355(3) 0.3133(2) 0.0710(16) Uani 1 1 d . . .
H42 H 0.6798 0.5352 0.3253 0.085 Uiso 1 1 calc R . .
N11 N 0.47238(16) 0.0796(3) 0.41481(17) 0.0685(13) Uani 1 1 d . . .
C30 C 0.65352(18) 0.1144(3) 0.41698(19) 0.0635(14) Uani 1 1 d . . .
H30 H 0.6387 0.0934 0.3907 0.076 Uiso 1 1 calc R . .
C55 C 0.52318(18) 0.4939(3) 0.33564(17) 0.0572(12) Uani 1 1 d . . .
H55 H 0.5405 0.4616 0.3294 0.069 Uiso 1 1 calc R . .
C53 C 0.4735(2) 0.5860(3) 0.3525(2) 0.0712(16) Uani 1 1 d . . .
H53 H 0.4554 0.6184 0.3577 0.085 Uiso 1 1 calc R . .
C46 C 0.5788(2) 0.2862(3) 0.45709(19) 0.0655(14) Uani 1 1 d . . .
C50 C 0.53887(19) 0.2638(3) 0.43214(18) 0.0658(14) Uani 1 1 d . . .
H50 H 0.5251 0.2849 0.4057 0.079 Uiso 1 1 calc R . .
C19 C 0.4516(3) 0.0375(4) 0.4288(3) 0.090(2) Uani 1 1 d . . .
H19 H 0.4306 0.0585 0.4353 0.108 Uiso 1 1 calc R . .
C16 C 0.51706(19) -0.0200(3) 0.41793(19) 0.0650(14) Uani 1 1 d . . .
C54 C 0.47467(19) 0.5870(3) 0.3155(2) 0.0631(14) Uani 1 1 d . . .
H54 H 0.4582 0.6212 0.2955 0.076 Uiso 1 1 calc R . .
C39 C 0.5485(3) 0.3370(4) 0.0712(2) 0.087(2) Uani 1 1 d . . .
H39 H 0.5338 0.3184 0.0442 0.105 Uiso 1 1 calc R . .
C40 C 0.5773(2) 0.3225(3) 0.1416(2) 0.0651(15) Uani 1 1 d . . .
H40 H 0.5825 0.2918 0.1644 0.078 Uiso 1 1 calc R . .
C38 C 0.5612(3) 0.4107(4) 0.0773(2) 0.089(2) Uani 1 1 d . . .
H38 H 0.5552 0.4407 0.0540 0.107 Uiso 1 1 calc R . .
C37 C 0.5812(2) 0.4386(4) 0.1147(2) 0.0771(18) Uani 1 1 d . . .
H37 H 0.5891 0.4880 0.1182 0.092 Uiso 1 1 calc R . .
C35 C 0.68606(19) 0.2620(3) 0.2969(2) 0.0648(14) Uani 1 1 d . . .
H35 H 0.6632 0.2841 0.2997 0.078 Uiso 1 1 calc R . .
C47 C 0.5976(2) 0.2563(4) 0.4955(2) 0.0826(19) Uani 1 1 d . . .
H47 H 0.6248 0.2713 0.5141 0.099 Uiso 1 1 calc R . .
C27 C 0.6675(3) 0.1211(4) 0.4881(2) 0.087(2) Uani 1 1 d . . .
H27 H 0.6636 0.1052 0.5113 0.105 Uiso 1 1 calc R . .
C18 C 0.4588(3) -0.0365(5) 0.4348(3) 0.114(3) Uani 1 1 d . . .
H18 H 0.4400 -0.0665 0.4403 0.136 Uiso 1 1 calc R . .
C12 C 0.4341(2) -0.1594(4) 0.3429(2) 0.0767(17) Uani 1 1 d . . .
H12 H 0.4209 -0.1591 0.3610 0.092 Uiso 1 1 calc R . .
C29 C 0.7029(2) 0.1938(4) 0.4587(2) 0.0790(19) Uani 1 1 d . . .
H29 H 0.7231 0.2302 0.4623 0.095 Uiso 1 1 calc R . .
C4 C 0.3664(3) 0.1910(4) 0.3737(3) 0.085(2) Uani 1 1 d . . .
H4 H 0.3728 0.2247 0.3955 0.102 Uiso 1 1 calc R . .
C49 C 0.5375(3) 0.1848(4) 0.4811(2) 0.0786(19) Uani 1 1 d . . .
H49 H 0.5231 0.1500 0.4897 0.094 Uiso 1 1 calc R . .
C20 C 0.5054(2) 0.0513(3) 0.4102(2) 0.0678(15) Uani 1 1 d . . .
H20 H 0.5213 0.0820 0.4011 0.081 Uiso 1 1 calc R . .
C17 C 0.4940(2) -0.0657(4) 0.4324(3) 0.088(2) Uani 1 1 d . . .
H17 H 0.5023 -0.1142 0.4401 0.106 Uiso 1 1 calc R . .
C33 C 0.7515(2) 0.1977(4) 0.2893(3) 0.083(2) Uani 1 1 d . . .
H33 H 0.7743 0.1741 0.2871 0.100 Uiso 1 1 calc R . .
C28 C 0.6958(3) 0.1730(5) 0.4920(2) 0.093(2) Uani 1 1 d . . .
H28 H 0.7110 0.1953 0.5179 0.112 Uiso 1 1 calc R . .
C3 C 0.3249(3) 0.1746(5) 0.3492(3) 0.105(3) Uani 1 1 d . . .
H3 H 0.3031 0.1965 0.3541 0.126 Uiso 1 1 calc R . .
C48 C 0.5767(3) 0.2040(5) 0.5073(2) 0.099(3) Uani 1 1 d . . .
H48 H 0.5899 0.1819 0.5335 0.118 Uiso 1 1 calc R . .
P2 P 0.58476(5) -0.00515(8) 0.40120(5) 0.0609(4) Uani 1 1 d . . .
O3 O 0.59700(13) 0.3336(2) 0.23668(14) 0.0680(10) Uani 1 1 d . . .
O4 O 0.56129(14) 0.3354(2) 0.36399(13) 0.0686(10) Uani 1 1 d . . .
O1 O 0.40372(14) 0.0427(2) 0.26271(15) 0.0741(11) Uani 1 1 d . . .
O2 O 0.56541(14) 0.0424(2) 0.36465(14) 0.0700(11) Uani 1 1 d . . .
N10 N 0.55795(14) -0.1639(2) 0.29843(15) 0.0587(11) Uani 1 1 d . . .
N14 N 0.66964(17) 0.3315(3) 0.23347(17) 0.0669(12) Uani 1 1 d . . .
H31 H 0.6770 0.3393 0.2133 0.080 Uiso 1 1 calc R . .
N13 N 0.61223(16) 0.4215(3) 0.18842(16) 0.0654(12) Uani 1 1 d . . .
H36 H 0.6173 0.4681 0.1900 0.078 Uiso 1 1 calc R . .
N9 N 0.61490(15) -0.0673(3) 0.39607(16) 0.0668(13) Uani 1 1 d . . .
H21 H 0.6399 -0.0713 0.4165 0.080 Uiso 1 1 calc R . .
C25 C 0.56770(16) -0.1176(3) 0.32920(17) 0.0544(12) Uani 1 1 d . . .
H25 H 0.5470 -0.0837 0.3278 0.065 Uiso 1 1 calc R . .
N21 N 0.62139(17) 0.4272(3) 0.40114(16) 0.0666(12) Uani 1 1 d . . .
H56 H 0.6211 0.4743 0.4043 0.080 Uiso 1 1 calc R . .
C56 C 0.65671(18) 0.3975(3) 0.39707(17) 0.0605(13) Uani 1 1 d . . .
N8 N 0.61378(17) 0.0388(3) 0.44345(16) 0.0693(13) Uani 1 1 d . . .
H26 H 0.6097 0.0278 0.4652 0.083 Uiso 1 1 calc R . .
C6 C 0.31934(19) -0.0171(3) 0.1857(2) 0.0664(15) Uani 1 1 d . . .
N3 N 0.33751(16) 0.0455(3) 0.27792(19) 0.0715(14) Uani 1 1 d . . .
H1 H 0.3108 0.0386 0.2622 0.086 Uiso 1 1 calc R . .
N20 N 0.54969(16) 0.4438(3) 0.40473(16) 0.0653(12) Uani 1 1 d . . .
H51 H 0.5488 0.4473 0.4287 0.078 Uiso 1 1 calc R . .
C51 C 0.52398(17) 0.4916(3) 0.37371(18) 0.0580(13) Uani 1 1 d . . .
C21 C 0.60590(17) -0.1152(3) 0.36312(18) 0.0596(13) Uani 1 1 d . . .
C60 C 0.6590(2) 0.3262(3) 0.38849(19) 0.0630(14) Uani 1 1 d . . .
H60 H 0.6363 0.2954 0.3850 0.076 Uiso 1 1 calc R . .
C1 C 0.3477(2) 0.0958(3) 0.3106(2) 0.0676(15) Uani 1 1 d . . .
C22 C 0.63611(18) -0.1636(3) 0.3633(2) 0.0681(15) Uani 1 1 d . . .
H22 H 0.6631 -0.1640 0.3856 0.082 Uiso 1 1 calc R . .
C10 C 0.32250(19) 0.0560(3) 0.1758(2) 0.0651(14) Uani 1 1 d . . .
H10 H 0.3405 0.0870 0.1970 0.078 Uiso 1 1 calc R . .
C57 C 0.6904(2) 0.4430(3) 0.4018(2) 0.0744(17) Uani 1 1 d . . .
H57 H 0.6897 0.4928 0.4077 0.089 Uiso 1 1 calc R . .
C9 C 0.2761(2) 0.0394(4) 0.1078(2) 0.0786(19) Uani 1 1 d . . .
H9 H 0.2609 0.0587 0.0810 0.094 Uiso 1 1 calc R . .
C59 C 0.7245(2) 0.3414(4) 0.3892(2) 0.0719(16) Uani 1 1 d . . .
H59 H 0.7482 0.3224 0.3864 0.086 Uiso 1 1 calc R . .
C32 C 0.7276(2) 0.2487(4) 0.2600(3) 0.0788(18) Uani 1 1 d . . .
H32 H 0.7345 0.2613 0.2380 0.095 Uiso 1 1 calc R . .
C23 C 0.6271(2) -0.2104(4) 0.3315(2) 0.0756(18) Uani 1 1 d . . .
H23 H 0.6477 -0.2438 0.3319 0.091 Uiso 1 1 calc R . .
C7 C 0.2936(2) -0.0604(3) 0.1542(2) 0.0746(17) Uani 1 1 d . . .
H7 H 0.2906 -0.1098 0.1594 0.089 Uiso 1 1 calc R . .
C24 C 0.58806(19) -0.2094(3) 0.2987(2) 0.0672(15) Uani 1 1 d . . .
H24 H 0.5823 -0.2409 0.2761 0.081 Uiso 1 1 calc R . .
C31 C 0.6936(2) 0.2806(3) 0.2634(2) 0.0670(15) Uani 1 1 d . . .
C2 C 0.3158(2) 0.1262(4) 0.3178(3) 0.087(2) Uani 1 1 d . . .
H2 H 0.2875 0.1136 0.3010 0.104 Uiso 1 1 calc R . .
C8 C 0.2718(2) -0.0330(4) 0.1148(3) 0.088(2) Uani 1 1 d . . .
H8 H 0.2543 -0.0634 0.0931 0.106 Uiso 1 1 calc R . .
C58 C 0.7233(2) 0.4148(4) 0.3978(3) 0.084(2) Uani 1 1 d . . .
H58 H 0.7461 0.4450 0.4008 0.100 Uiso 1 1 calc R . .
Cl1 Cl 0.47885(12) 0.18643(15) 0.34104(13) 0.1396(11) Uani 1 1 d . . .
Cl5 Cl 0.78152(13) 0.19269(18) 0.42331(12) 0.1519(13) Uani 1 1 d . . .
Cl6 Cl 0.56241(17) 0.1837(2) 0.02383(17) 0.1842(17) Uani 1 1 d . . .
O9 O 0.5000 0.1888(4) 0.2500 0.109(3) Uani 1 2 d S . .
O20 O 0.6851(2) 0.3992(5) 0.5058(2) 0.166(4) Uani 1 1 d . . .
Cl7 Cl 0.5080(3) 0.2837(5) -0.04558(19) 0.283(4) Uani 1 1 d . . .
O10 O 0.3479(3) 0.5736(4) 0.3049(3) 0.171(4) Uani 1 1 d . . .
O27 O 0.7554(3) 1.0096(5) 0.2721(3) 0.162(3) Uani 1 1 d . . .
O12 O 0.2909(3) 0.3714(4) 0.3222(3) 0.148(3) Uani 1 1 d . . .
O19 O 0.5541(4) 0.4690(5) 0.4896(2) 0.177(4) Uani 1 1 d . . .
O13 O 0.2561(2) 0.4644(5) 0.1902(3) 0.141(3) Uani 1 1 d . . .
O23 O 0.6283(5) 0.5794(5) 0.4298(4) 0.204(5) Uani 1 1 d . . .
O16 O 0.5759(4) -0.1978(5) 0.4340(4) 0.189(5) Uani 1 1 d . . .
O26 O 0.6913(5) 0.8108(6) 0.2662(5) 0.242(7) Uani 1 1 d . . .
O14 O 0.6157(6) 0.0275(8) 0.0217(5) 0.265(8) Uani 1 1 d . . .
O7 O 0.5338(4) 0.2714(7) 0.3127(4) 0.111(4) Uani 0.50 1 d P . .
O17 O 0.6950(4) -0.0939(10) 0.4692(4) 0.254(7) Uani 1 1 d . . .
O28 O 0.6737(5) 0.8828(9) 0.1572(12) 0.61(3) Uani 1 1 d . . .
O6 O 0.5000 0.3960(12) 0.2500 0.225(8) Uani 1 2 d S . .
O24 O 0.8347(4) 0.2852(10) 0.3981(4) 0.245(6) Uani 1 1 d . . .
O11 O 0.4200(7) 0.1867(5) 0.2623(9) 0.340(15) Uani 1 1 d . . .
Cl3 Cl 0.61120(19) 0.18971(19) 0.32346(17) 0.1860(19) Uani 1 1 d . . .
Cl2 Cl 0.5000 -0.0159(12) 0.2500 0.379(8) Uani 1 2 d S . .
O8 O 0.5368(4) 0.1033(7) 0.3132(4) 0.108(3) Uani 0.50 1 d P . .
O15 O 0.5809(12) -0.327(2) 0.3915(11) 0.49(2) Uiso 1 1 d . . .
O5 O 0.3746(9) 0.6804(14) 0.2859(9) 0.384(15) Uiso 1 1 d . . .
O18 O 0.5479(7) 0.3928(11) 0.5517(6) 0.296(8) Uiso 1 1 d . . .
O21 O 0.5886(7) 0.6189(13) 0.4849(6) 0.317(9) Uiso 1 1 d . . .
O22 O 0.7316(8) 0.5250(14) 0.5034(8) 0.353(11) Uiso 1 1 d . . .
O25 O 0.7128(11) 0.6959(16) 0.3103(11) 0.430(17) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N18 Cu1 N18 173.7(2) 2_655 . ?
N18 Cu1 N24 90.62(18) 2_655 2_655 ?
N18 Cu1 N24 89.04(18) . 2_655 ?
N18 Cu1 N24 89.04(19) 2_655 . ?
N18 Cu1 N24 90.62(18) . . ?
N24 Cu1 N24 173.9(2) 2_655 . ?
N18 Cu1 Cl4 93.17(12) 2_655 . ?
N18 Cu1 Cl4 93.17(12) . . ?
N24 Cu1 Cl4 93.04(12) 2_655 . ?
N24 Cu1 Cl4 93.04(12) . . ?
N4 Cu2 N4 173.8(3) 2_655 . ?
N4 Cu2 N10 90.0(2) 2_655 . ?
N4 Cu2 N10 89.7(2) . . ?
N4 Cu2 N10 89.7(2) 2_655 2_655 ?
N4 Cu2 N10 90.0(2) . 2_655 ?
N10 Cu2 N10 174.9(3) . 2_655 ?
N4 Cu2 Cl4 93.11(13) 2_655 1_545 ?
N4 Cu2 Cl4 93.11(13) . 1_545 ?
N10 Cu2 Cl4 92.55(13) . 1_545 ?
N10 Cu2 Cl4 92.55(13) 2_655 1_545 ?
N23 Cu3 N6 176.4(2) . . ?
N23 Cu3 N11 90.3(2) . . ?
N6 Cu3 N11 89.6(2) . . ?
N23 Cu3 N16 90.3(2) . 2_655 ?
N6 Cu3 N16 89.6(2) . 2_655 ?
N11 Cu3 N16 175.8(2) . 2_655 ?
N23 Cu3 Cl1 91.02(18) . . ?
N6 Cu3 Cl1 92.58(18) . . ?
N11 Cu3 Cl1 91.53(17) . . ?
N16 Cu3 Cl1 92.65(17) 2_655 . ?
N17 Cu4 N12 178.9(2) . . ?
N17 Cu4 N5 89.1(2) . 2_655 ?
N12 Cu4 N5 89.8(2) . 2_655 ?
N17 Cu4 N22 90.4(2) . . ?
N12 Cu4 N22 90.6(2) . . ?
N5 Cu4 N22 179.5(2) 2_655 . ?
N17 Cu4 Cl3 91.77(19) . . ?
N12 Cu4 Cl3 88.69(19) . . ?
N5 Cu4 Cl3 89.70(17) 2_655 . ?
N22 Cu4 Cl3 90.21(17) . . ?
Cu2 Cl4 Cu1 180.0 1_565 . ?
O3 P3 N13 113.1(3) . . ?
O3 P3 N14 114.3(3) . . ?
N13 P3 N14 104.4(3) . . ?
O3 P3 N15 113.3(3) . . ?
N13 P3 N15 105.8(3) . . ?
N14 P3 N15 105.0(3) . . ?
O4 P4 N21 113.6(3) . . ?
O4 P4 N20 113.3(3) . . ?
N21 P4 N20 104.8(3) . . ?
O4 P4 N19 114.7(3) . . ?
N21 P4 N19 104.4(3) . . ?
N20 P4 N19 105.0(3) . . ?
O1 P1 N3 114.6(3) . . ?
O1 P1 N2 113.3(3) . . ?
N3 P1 N2 104.4(3) . . ?
O1 P1 N1 113.2(3) . . ?
N3 P1 N1 104.7(3) . . ?
N2 P1 N1 105.6(3) . . ?
C54 N24 C55 118.3(5) . . ?
C54 N24 Cu1 119.6(4) . . ?
C55 N24 Cu1 122.0(4) . . ?
C14 N4 C15 119.1(5) . . ?
C14 N4 Cu2 120.5(4) . . ?
C15 N4 Cu2 120.4(4) . . ?
C45 N18 C44 118.8(5) . . ?
C45 N18 Cu1 121.6(4) . . ?
C44 N18 Cu1 119.6(4) . . ?
C30 N12 C29 117.5(6) . . ?
C30 N12 Cu4 120.2(4) . . ?
C29 N12 Cu4 122.2(4) . . ?
C41 N15 P3 127.7(4) . . ?
C16 N7 P2 126.6(4) . . ?
C46 N19 P4 125.7(4) . . ?
C6 N2 P1 128.2(4) . . ?
C42 C41 C45 118.5(5) . . ?
C42 C41 N15 119.6(5) . . ?
C45 C41 N15 121.8(5) . . ?
C59 N22 C60 118.9(5) . . ?
C59 N22 Cu4 120.0(5) . . ?
C60 N22 Cu4 121.1(4) . . ?
C35 N17 C34 119.0(6) . . ?
C35 N17 Cu4 120.6(4) . . ?
C34 N17 Cu4 120.4(5) . . ?
C39 N16 C40 119.6(6) . . ?
C39 N16 Cu3 120.3(5) . 2_655 ?
C40 N16 Cu3 120.1(4) . 2_655 ?
N18 C45 C41 122.2(5) . . ?
N8 C26 C27 121.1(6) . . ?
N8 C26 C30 121.9(5) . . ?
C27 C26 C30 117.0(6) . . ?
N1 C11 C15 122.6(5) . . ?
N1 C11 C12 119.4(6) . . ?
C15 C11 C12 117.9(5) . . ?
C10 N5 C9 119.1(5) . . ?
C10 N5 Cu4 121.9(4) . 2_655 ?
C9 N5 Cu4 119.0(4) . 2_655 ?
C53 C52 C51 117.3(6) . . ?
C49 N23 C50 117.8(6) . . ?
C49 N23 Cu3 122.9(5) . . ?
C50 N23 Cu3 119.2(4) . . ?
C40 C36 N13 123.2(6) . . ?
C40 C36 C37 117.5(6) . . ?
N13 C36 C37 119.3(5) . . ?
C5 N6 C4 118.8(6) . . ?
C5 N6 Cu3 120.3(4) . . ?
C4 N6 Cu3 120.9(5) . . ?
N6 C5 C1 122.9(5) . . ?
C11 N1 P1 127.2(4) . . ?
C44 C43 C42 119.1(6) . . ?
N4 C15 C11 122.3(5) . . ?
N18 C44 C43 122.1(5) . . ?
N4 C14 C13 122.7(5) . . ?
N17 C34 C33 121.8(6) . . ?
C14 C13 C12 119.8(6) . . ?
C41 C42 C43 119.2(5) . . ?
C19 N11 C20 118.1(6) . . ?
C19 N11 Cu3 121.5(5) . . ?
C20 N11 Cu3 120.3(4) . . ?
N12 C30 C26 123.6(6) . . ?
N24 C55 C51 122.7(5) . . ?
C54 C53 C52 121.3(6) . . ?
C47 C46 C50 117.3(6) . . ?
C47 C46 N19 119.6(6) . . ?
C50 C46 N19 123.1(5) . . ?
N23 C50 C46 123.3(5) . . ?
N11 C19 C18 123.2(7) . . ?
C20 C16 N7 123.1(6) . . ?
C20 C16 C17 118.6(6) . . ?
N7 C16 C17 118.3(6) . . ?
N24 C54 C53 121.6(6) . . ?
N16 C39 C38 119.2(7) . . ?
N16 C40 C36 123.3(6) . . ?
C37 C38 C39 121.7(6) . . ?
C38 C37 C36 118.7(6) . . ?
N17 C35 C31 123.6(6) . . ?
C46 C47 C48 119.8(7) . . ?
C28 C27 C26 118.8(7) . . ?
C19 C18 C17 118.9(7) . . ?
C13 C12 C11 118.1(6) . . ?
N12 C29 C28 122.4(6) . . ?
N6 C4 C3 121.9(7) . . ?
N23 C49 C48 122.3(7) . . ?
N11 C20 C16 123.1(6) . . ?
C18 C17 C16 117.3(6) . . ?
C34 C33 C32 118.8(6) . . ?
C27 C28 C29 120.6(6) . . ?
C2 C3 C4 118.9(6) . . ?
C49 C48 C47 119.5(7) . . ?
O2 P2 N9 113.3(3) . . ?
O2 P2 N7 114.4(3) . . ?
N9 P2 N7 104.9(3) . . ?
O2 P2 N8 113.3(3) . . ?
N9 P2 N8 105.9(3) . . ?
N7 P2 N8 104.1(3) . . ?
C25 N10 C24 118.2(5) . . ?
C25 N10 Cu2 123.3(4) . . ?
C24 N10 Cu2 118.4(4) . . ?
C31 N14 P3 127.0(5) . . ?
C36 N13 P3 127.5(4) . . ?
C21 N9 P2 128.1(4) . . ?
N10 C25 C21 124.6(5) . . ?
C56 N21 P4 125.9(4) . . ?
C60 C56 C57 118.5(6) . . ?
C60 C56 N21 122.4(5) . . ?
C57 C56 N21 119.1(5) . . ?
C26 N8 P2 128.4(5) . . ?
C7 C6 N2 120.9(6) . . ?
C7 C6 C10 116.6(6) . . ?
N2 C6 C10 122.5(6) . . ?
C1 N3 P1 126.4(4) . . ?
C51 N20 P4 126.5(4) . . ?
C55 C51 C52 118.9(5) . . ?
C55 C51 N20 123.2(5) . . ?
C52 C51 N20 117.9(5) . . ?
C25 C21 C22 116.1(5) . . ?
C25 C21 N9 123.5(5) . . ?
C22 C21 N9 120.4(5) . . ?
N22 C60 C56 122.4(6) . . ?
C2 C1 C5 117.6(6) . . ?
C2 C1 N3 119.0(6) . . ?
C5 C1 N3 123.4(5) . . ?
C23 C22 C21 120.2(6) . . ?
N5 C10 C6 123.3(6) . . ?
C58 C57 C56 118.8(6) . . ?
N5 C9 C8 121.0(7) . . ?
N22 C59 C58 120.5(6) . . ?
C31 C32 C33 119.1(7) . . ?
C22 C23 C24 120.0(6) . . ?
C6 C7 C8 121.0(6) . . ?
N10 C24 C23 120.7(6) . . ?
C35 C31 C32 117.7(6) . . ?
C35 C31 N14 123.8(6) . . ?
C32 C31 N14 118.5(6) . . ?
C3 C2 C1 119.9(7) . . ?
C9 C8 C7 119.0(6) . . ?
C57 C58 C59 121.0(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 N18 2.039(5) 2_655 ?
Cu1 N18 2.039(5) . ?
Cu1 N24 2.047(5) 2_655 ?
Cu1 N24 2.047(5) . ?
Cu1 Cl4 2.6384(18) . ?
Cu2 N4 2.043(5) 2_655 ?
Cu2 N4 2.043(5) . ?
Cu2 N10 2.050(5) . ?
Cu2 N10 2.050(5) 2_655 ?
Cu2 Cl4 2.6387(18) 1_545 ?
Cu3 N23 2.035(5) . ?
Cu3 N6 2.045(6) . ?
Cu3 N11 2.048(5) . ?
Cu3 N16 2.060(6) 2_655 ?
Cu3 Cl1 2.656(4) . ?
Cu4 N17 2.027(6) . ?
Cu4 N12 2.032(6) . ?
Cu4 N5 2.043(5) 2_655 ?
Cu4 N22 2.046(5) . ?
Cu4 Cl3 2.745(6) . ?
Cl4 Cu2 2.6387(18) 1_565 ?
P3 O3 1.472(4) . ?
P3 N13 1.640(5) . ?
P3 N14 1.642(5) . ?
P3 N15 1.643(5) . ?
P4 O4 1.475(5) . ?
P4 N21 1.634(5) . ?
P4 N20 1.659(5) . ?
P4 N19 1.661(5) . ?
P1 O1 1.477(5) . ?
P1 N3 1.635(5) . ?
P1 N2 1.643(6) . ?
P1 N1 1.647(5) . ?
N24 C54 1.346(7) . ?
N24 C55 1.356(7) . ?
N4 C14 1.329(8) . ?
N4 C15 1.342(7) . ?
N18 C45 1.334(7) . ?
N18 C44 1.342(7) . ?
N12 C30 1.334(8) . ?
N12 C29 1.340(9) . ?
N15 C41 1.424(7) . ?
N7 C16 1.398(8) . ?
N7 P2 1.641(5) . ?
N19 C46 1.405(8) . ?
N2 C6 1.376(9) . ?
C41 C42 1.361(8) . ?
C41 C45 1.402(8) . ?
N22 C59 1.339(8) . ?
N22 C60 1.356(8) . ?
N17 C35 1.336(8) . ?
N17 C34 1.335(9) . ?
N16 C39 1.328(9) . ?
N16 C40 1.345(8) . ?
N16 Cu3 2.060(5) 2_655 ?
C26 N8 1.390(8) . ?
C26 C27 1.403(9) . ?
C26 C30 1.407(9) . ?
C11 N1 1.400(8) . ?
C11 C15 1.402(8) . ?
C11 C12 1.406(9) . ?
N5 C10 1.324(8) . ?
N5 C9 1.363(8) . ?
N5 Cu4 2.043(5) 2_655 ?
C52 C53 1.380(9) . ?
C52 C51 1.408(8) . ?
N23 C49 1.338(9) . ?
N23 C50 1.356(8) . ?
C36 C40 1.380(8) . ?
C36 N13 1.395(8) . ?
C36 C37 1.413(9) . ?
N6 C5 1.330(8) . ?
N6 C4 1.335(9) . ?
C5 C1 1.388(9) . ?
C43 C44 1.370(9) . ?
C43 C42 1.400(9) . ?
C14 C13 1.368(10) . ?
C34 C33 1.392(11) . ?
C13 C12 1.394(10) . ?
N11 C19 1.311(9) . ?
N11 C20 1.353(8) . ?
C55 C51 1.359(8) . ?
C53 C54 1.350(9) . ?
C46 C47 1.372(9) . ?
C46 C50 1.375(9) . ?
C19 C18 1.395(11) . ?
C16 C20 1.377(8) . ?
C16 C17 1.417(9) . ?
C39 C38 1.426(11) . ?
C38 C37 1.329(10) . ?
C35 C31 1.385(9) . ?
C47 C48 1.389(11) . ?
C27 C28 1.353(10) . ?
C18 C17 1.392(11) . ?
C29 C28 1.379(11) . ?
C4 C3 1.385(13) . ?
C49 C48 1.350(12) . ?
C33 C32 1.401(10) . ?
C3 C2 1.370(12) . ?
P2 O2 1.486(5) . ?
P2 N9 1.632(5) . ?
P2 N8 1.644(5) . ?
N10 C25 1.326(7) . ?
N10 C24 1.354(8) . ?
N14 C31 1.411(8) . ?
N9 C21 1.405(8) . ?
C25 C21 1.383(8) . ?
N21 C56 1.428(8) . ?
C56 C60 1.367(8) . ?
C56 C57 1.408(9) . ?
C6 C7 1.369(9) . ?
C6 C10 1.417(8) . ?
N3 C1 1.422(9) . ?
N20 C51 1.412(7) . ?
C21 C22 1.394(8) . ?
C1 C2 1.380(9) . ?
C22 C23 1.359(10) . ?
C57 C58 1.336(10) . ?
C9 C8 1.384(10) . ?
C59 C58 1.400(10) . ?
C32 C31 1.389(9) . ?
C23 C24 1.384(10) . ?
C7 C8 1.389(11) . ?
