#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106003.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_7106003
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 H108 Cl6 Cu3 N24 O55 P4'
_chemical_formula_weight         2572.90
_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                 107.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.419(6)
_cell_length_b                   22.7212(5)
_cell_length_c                   32.410(2)
_cell_measurement_reflns_used    19695
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0278
_cell_volume                     23443(4)
_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_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            73699
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10600
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3500
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20557
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0877
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                12499
_reflns_number_total             20557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04601A.TXT
_cod_data_source_block           d:\cage\a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_sg_symbol_H-M      C2/c
_cod_database_code               7106003
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 0.04382(2) 0.04418(3) 0.39450(2) 0.0407(2) Uani 1 1 d . . .
Cu2 Cu 0.04797(2) 0.44434(3) 0.39665(2) 0.0428(2) Uani 1 1 d . . .
Cu3 Cu 0.18748(2) 0.24669(3) 0.24122(2) 0.0451(2) Uani 1 1 d . . .
P1 P 0.15373(5) 0.24230(6) 0.40596(5) 0.0400(3) Uani 1 1 d . . .
P3 P 0.10697(5) 0.02393(7) 0.24837(5) 0.0424(3) Uani 1 1 d . . .
P2 P -0.05121(5) 0.24546(6) 0.41860(5) 0.0423(4) Uani 1 1 d . . .
P4 P 0.10449(5) 0.46729(7) 0.24507(5) 0.0443(4) Uani 1 1 d . . .
N1 N 0.18017(14) 0.1797(2) 0.41226(15) 0.0452(11) Uani 1 1 d . . .
H1 H 0.2072 0.1824 0.4154 0.054 Uiso 1 1 calc R . .
O4 O 0.11593(13) 0.24225(18) 0.36808(13) 0.0498(10) Uani 1 1 d . . .
N13 N 0.11715(15) 0.0141(2) 0.20210(15) 0.0511(12) Uani 1 1 d . . .
H31 H 0.1436 0.0082 0.2038 0.061 Uiso 1 1 calc R . .
N12 N -0.00644(15) 0.4310(2) 0.41162(15) 0.0443(11) Uani 1 1 d . . .
N10 N 0.04520(14) 0.1005(2) 0.44336(14) 0.0420(10) Uani 1 1 d . . .
N4 N 0.10675(15) 0.05604(19) 0.40659(15) 0.0433(11) Uani 1 1 d . . .
N23 N 0.10336(15) 0.4596(2) 0.38388(15) 0.0459(11) Uani 1 1 d . . .
N17 N 0.04474(15) -0.0194(2) 0.34997(15) 0.0458(11) Uani 1 1 d . . .
N21 N 0.07694(15) 0.5287(2) 0.23799(16) 0.0485(12) Uani 1 1 d . . .
H56 H 0.0877 0.5580 0.2556 0.058 Uiso 1 1 calc R . .
O6 O 0.08052(13) 0.07558(18) 0.24844(13) 0.0511(10) Uani 1 1 d . . .
O5 O -0.03890(15) 0.24609(17) 0.37883(13) 0.0509(10) Uani 1 1 d . . .
O7 O 0.07958(13) 0.41418(18) 0.24549(13) 0.0531(10) Uani 1 1 d . . .
N18 N 0.20123(15) 0.1705(2) 0.27655(15) 0.0476(11) Uani 1 1 d . . .
N7 N -0.08634(16) 0.1952(2) 0.41870(15) 0.0502(12) Uani 1 1 d . . .
H16 H -0.0813 0.1739 0.4424 0.060 Uiso 1 1 calc R . .
C29 C 0.07474(18) 0.0964(3) 0.48209(18) 0.0473(13) Uani 1 1 d . . .
H29 H 0.0942 0.0648 0.4872 0.057 Uiso 1 1 calc R . .
N24 N -0.01961(15) 0.5076(2) 0.14674(15) 0.0451(11) Uani 1 1 d . . .
C11 C 0.20276(17) 0.3082(2) 0.36969(17) 0.0417(12) Uani 1 1 d . . .
N14 N 0.08560(16) -0.0379(2) 0.25722(16) 0.0510(12) Uani 1 1 d . . .
H36 H 0.0864 -0.0674 0.2398 0.061 Uiso 1 1 calc R . .
N5 N 0.07707(15) 0.3833(2) 0.44251(14) 0.0463(11) Uani 1 1 d . . .
C36 C 0.06622(18) -0.0495(2) 0.28925(18) 0.0446(13) Uani 1 1 d . . .
N2 N 0.14393(16) 0.25229(18) 0.45205(15) 0.0427(11) Uani 1 1 d . . .
H6 H 0.1552 0.2269 0.4728 0.051 Uiso 1 1 calc R . .
N3 N 0.18741(15) 0.2938(2) 0.40418(14) 0.0439(11) Uani 1 1 d . . .
H11 H 0.1971 0.3150 0.4278 0.053 Uiso 1 1 calc R . .
N11 N -0.17139(16) 0.2003(2) 0.31528(15) 0.0491(12) Uani 1 1 d . . .
N15 N 0.15313(16) 0.0276(2) 0.28558(16) 0.0505(12) Uani 1 1 d . . .
H41 H 0.1607 -0.0034 0.3025 0.061 Uiso 1 1 calc R . .
C26 C 0.01790(17) 0.1858(2) 0.46867(17) 0.0428(12) Uani 1 1 d . . .
N8 N -0.07190(16) 0.3075(2) 0.42791(17) 0.0528(12) Uani 1 1 d . . .
H21 H -0.0950 0.3045 0.4355 0.063 Uiso 1 1 calc R . .
N9 N -0.01201(16) 0.2321(2) 0.46216(16) 0.0498(12) Uani 1 1 d . . .
H26 H -0.0091 0.2563 0.4841 0.060 Uiso 1 1 calc R . .
C56 C 0.03800(19) 0.5391(3) 0.20669(18) 0.0469(13) Uani 1 1 d . . .
C31 C 0.08789(18) 0.0142(3) 0.16008(18) 0.0450(13) Uani 1 1 d . . .
N16 N 0.01822(15) 0.0267(2) 0.11316(15) 0.0466(11) Uani 1 1 d . . .
C40 C 0.06390(18) -0.0081(2) 0.31991(18) 0.0458(13) Uani 1 1 d . . .
H40 H 0.0763 0.0295 0.3196 0.055 Uiso 1 1 calc R . .
C30 C 0.01729(17) 0.1441(2) 0.43747(17) 0.0436(12) Uani 1 1 d . . .
H30 H -0.0041 0.1465 0.4104 0.052 Uiso 1 1 calc R . .
C5 C 0.12201(17) 0.1116(2) 0.40594(17) 0.0419(12) Uani 1 1 d . . .
H5 H 0.1029 0.1437 0.4003 0.050 Uiso 1 1 calc R . .
C15 C 0.19073(19) 0.2790(3) 0.33069(18) 0.0461(13) Uani 1 1 d . . .
H15 H 0.1710 0.2478 0.3267 0.055 Uiso 1 1 calc R . .
C51 C 0.14155(18) 0.4741(3) 0.33297(18) 0.0455(13) Uani 1 1 d . . .
C6 C 0.11916(17) 0.2977(2) 0.46191(17) 0.0422(12) Uani 1 1 d . . .
N6 N 0.20583(16) 0.2927(2) 0.29804(14) 0.0471(11) Uani 1 1 d . . .
N19 N 0.12647(17) 0.4673(2) 0.20590(16) 0.0525(12) Uani 1 1 d . . .
H46 H 0.1236 0.4994 0.1901 0.063 Uiso 1 1 calc R . .
N22 N 0.17862(16) 0.3233(2) 0.20691(15) 0.0494(12) Uani 1 1 d . . .
C45 C 0.17435(19) 0.1256(3) 0.26978(18) 0.0480(14) Uani 1 1 d . . .
H45 H 0.1485 0.1292 0.2472 0.058 Uiso 1 1 calc R . .
C1 C 0.16424(17) 0.1229(2) 0.41318(16) 0.0405(12) Uani 1 1 d . . .
C46 C 0.14964(18) 0.4203(3) 0.19527(18) 0.0470(13) Uani 1 1 d . . .
C41 C 0.18174(18) 0.0745(3) 0.29336(17) 0.0439(13) Uani 1 1 d . . .
O1 O 0.02711(16) 0.1154(2) 0.34325(15) 0.0668(12) Uani 1 1 d . . .
C35 C 0.04562(17) 0.0256(3) 0.15308(18) 0.0456(13) Uani 1 1 d . . .
H35 H 0.0358 0.0329 0.1772 0.055 Uiso 1 1 calc R . .
N20 N 0.14334(16) 0.4766(2) 0.28989(16) 0.0512(12) Uani 1 1 d . . .
H51 H 0.1681 0.4840 0.2868 0.061 Uiso 1 1 calc R . .
O3 O 0.11884(17) 0.2461(2) 0.24195(19) 0.0728(14) Uani 1 1 d . . .
C12 C 0.2323(2) 0.3539(3) 0.37543(19) 0.0514(14) Uani 1 1 d . . .
H12 H 0.2413 0.3753 0.4018 0.062 Uiso 1 1 calc R . .
C55 C 0.10479(18) 0.4617(3) 0.34295(18) 0.0468(13) Uani 1 1 d . . .
H55 H 0.0798 0.4546 0.3199 0.056 Uiso 1 1 calc R . .
C50 C 0.15654(19) 0.3682(3) 0.21695(18) 0.0468(13) Uani 1 1 d . . .
H50 H 0.1453 0.3629 0.2403 0.056 Uiso 1 1 calc R . .
C59 C -0.0384(2) 0.5596(3) 0.1467(2) 0.0515(14) Uani 1 1 d . . .
H59 H -0.0651 0.5667 0.1262 0.062 Uiso 1 1 calc R . .
C42 C 0.2191(2) 0.0701(3) 0.3259(2) 0.0636(17) Uani 1 1 d . . .
H42 H 0.2255 0.0356 0.3433 0.076 Uiso 1 1 calc R . .
C10 C 0.10003(18) 0.3397(2) 0.43270(18) 0.0458(13) Uani 1 1 d . . .
H10 H 0.1029 0.3383 0.4044 0.055 Uiso 1 1 calc R . .
C52 C 0.17814(19) 0.4840(3) 0.3669(2) 0.0573(16) Uani 1 1 d . . .
H52 H 0.2038 0.4927 0.3612 0.069 Uiso 1 1 calc R . .
C20 C -0.13654(18) 0.2132(3) 0.34655(18) 0.0467(13) Uani 1 1 d . . .
H20 H -0.1196 0.2450 0.3425 0.056 Uiso 1 1 calc R . .
C7 C 0.1158(2) 0.3002(3) 0.50358(19) 0.0527(15) Uani 1 1 d . . .
H7 H 0.1292 0.2715 0.5245 0.063 Uiso 1 1 calc R . .
C25 C -0.02039(18) 0.3764(3) 0.41447(18) 0.0471(13) Uani 1 1 d . . .
H25 H -0.0047 0.3441 0.4090 0.056 Uiso 1 1 calc R . .
C2 C 0.19169(19) 0.0751(3) 0.4220(2) 0.0522(14) Uani 1 1 d . . .
H2 H 0.2210 0.0808 0.4271 0.063 Uiso 1 1 calc R . .
C4 C 0.13400(19) 0.0114(3) 0.4151(2) 0.0508(14) Uani 1 1 d . . .
H4 H 0.1238 -0.0276 0.4156 0.061 Uiso 1 1 calc R . .
C54 C 0.13917(19) 0.4682(3) 0.41603(19) 0.0492(14) Uani 1 1 d . . .
H54 H 0.1387 0.4653 0.4451 0.059 Uiso 1 1 calc R . .
C9 C 0.0735(2) 0.3867(3) 0.48212(19) 0.0553(15) Uani 1 1 d . . .
H9 H 0.0579 0.4179 0.4892 0.066 Uiso 1 1 calc R . .
C60 C 0.01768(18) 0.4975(3) 0.17587(18) 0.0465(13) Uani 1 1 d . . .
H60 H 0.0309 0.4605 0.1756 0.056 Uiso 1 1 calc R . .
C37 C 0.0478(2) -0.1039(3) 0.2897(2) 0.0600(16) Uani 1 1 d . . .
H37 H 0.0489 -0.1335 0.2693 0.072 Uiso 1 1 calc R . .
O2 O 0.02981(17) 0.3716(2) 0.34331(16) 0.0751(14) Uani 1 1 d . . .
C32 C 0.1025(2) 0.0030(3) 0.1254(2) 0.0580(16) Uani 1 1 d . . .
H32 H 0.1314 -0.0047 0.1295 0.070 Uiso 1 1 calc R . .
C23 C -0.0647(2) 0.4685(3) 0.4305(2) 0.0629(18) Uani 1 1 d . . .
H23 H -0.0798 0.5015 0.4360 0.075 Uiso 1 1 calc R . .
C39 C 0.0272(2) -0.0712(3) 0.35021(19) 0.0528(15) Uani 1 1 d . . .
H39 H 0.0139 -0.0792 0.3716 0.063 Uiso 1 1 calc R . .
C16 C -0.12378(18) 0.1818(2) 0.38537(17) 0.0439(13) Uani 1 1 d . . .
C21 C -0.05718(18) 0.3651(2) 0.42526(17) 0.0444(13) Uani 1 1 d . . .
C22 C -0.0793(2) 0.4127(3) 0.4329(2) 0.0566(16) Uani 1 1 d . . .
H22 H -0.1047 0.4069 0.4399 0.068 Uiso 1 1 calc R . .
C58 C -0.0195(2) 0.6030(3) 0.1760(2) 0.0625(17) Uani 1 1 d . . .
H58 H -0.0330 0.6399 0.1753 0.075 Uiso 1 1 calc R . .
O40 O 0.06985(18) 0.5223(2) 0.45685(16) 0.0771(14) Uani 1 1 d . . .
C17 C -0.1496(2) 0.1365(3) 0.3914(2) 0.0594(16) Uani 1 1 d . . .
H17 H -0.1426 0.1153 0.4179 0.071 Uiso 1 1 calc R . .
C57 C 0.0187(2) 0.5927(3) 0.2063(2) 0.0560(15) Uani 1 1 d . . .
H57 H 0.0317 0.6223 0.2267 0.067 Uiso 1 1 calc R . .
C38 C 0.0276(3) -0.1142(3) 0.3205(2) 0.0661(19) Uani 1 1 d . . .
H38 H 0.0141 -0.1509 0.3211 0.079 Uiso 1 1 calc R . .
C24 C -0.0280(2) 0.4768(3) 0.4200(2) 0.0555(15) Uani 1 1 d . . .
H24 H -0.0179 0.5156 0.4188 0.067 Uiso 1 1 calc R . .
C33 C 0.0732(2) 0.0035(3) 0.0842(2) 0.0656(19) Uani 1 1 d . . .
H33 H 0.0820 -0.0049 0.0595 0.079 Uiso 1 1 calc R . .
C18 C -0.1848(2) 0.1233(3) 0.3586(2) 0.069(2) Uani 1 1 d . . .
H18 H -0.2017 0.0909 0.3614 0.083 Uiso 1 1 calc R . .
C44 C 0.2377(2) 0.1642(3) 0.3075(2) 0.0561(15) Uani 1 1 d . . .
H44 H 0.2579 0.1948 0.3119 0.067 Uiso 1 1 calc R . .
C49 C 0.1946(2) 0.3321(3) 0.1739(2) 0.0568(16) Uani 1 1 d . . .
H49 H 0.2103 0.3015 0.1663 0.068 Uiso 1 1 calc R . .
C14 C 0.2338(2) 0.3366(3) 0.3036(2) 0.0558(16) Uani 1 1 d . . .
H14 H 0.2443 0.3471 0.2805 0.067 Uiso 1 1 calc R . .
C8 C 0.0928(2) 0.3442(3) 0.5139(2) 0.0597(17) Uani 1 1 d . . .
H8 H 0.0899 0.3464 0.5421 0.072 Uiso 1 1 calc R . .
C43 C 0.2472(2) 0.1156(3) 0.3330(2) 0.0640(18) Uani 1 1 d . . .
H43 H 0.2731 0.1133 0.3556 0.077 Uiso 1 1 calc R . .
C27 C 0.04946(19) 0.1814(3) 0.50811(18) 0.0504(14) Uani 1 1 d . . .
H27 H 0.0514 0.2093 0.5305 0.060 Uiso 1 1 calc R . .
C13 C 0.2477(2) 0.3666(3) 0.3421(2) 0.0620(18) Uani 1 1 d . . .
H13 H 0.2683 0.3965 0.3455 0.074 Uiso 1 1 calc R . .
C28 C 0.0776(2) 0.1361(3) 0.51414(19) 0.0541(15) Uani 1 1 d . . .
H28 H 0.0993 0.1325 0.5409 0.065 Uiso 1 1 calc R . .
C34 C 0.0318(2) 0.0161(3) 0.0793(2) 0.0561(15) Uani 1 1 d . . .
H34 H 0.0123 0.0173 0.0510 0.067 Uiso 1 1 calc R . .
C47 C 0.1665(2) 0.4286(3) 0.1618(2) 0.0623(17) Uani 1 1 d . . .
H47 H 0.1628 0.4647 0.1463 0.075 Uiso 1 1 calc R . .
C19 C -0.1961(2) 0.1563(3) 0.3214(2) 0.0575(16) Uani 1 1 d . . .
H19 H -0.2218 0.1481 0.2996 0.069 Uiso 1 1 calc R . .
C3 C 0.1758(2) 0.0199(3) 0.4230(2) 0.0650(18) Uani 1 1 d . . .
H3 H 0.1943 -0.0130 0.4294 0.078 Uiso 1 1 calc R . .
C53 C 0.1765(2) 0.4811(3) 0.4084(2) 0.0615(17) Uani 1 1 d . . .
H53 H 0.2011 0.4879 0.4320 0.074 Uiso 1 1 calc R . .
C48 C 0.1891(3) 0.3829(3) 0.1514(2) 0.0678(19) Uani 1 1 d . . .
H48 H 0.2008 0.3873 0.1283 0.081 Uiso 1 1 calc R . .
Cl1 Cl 0.30998(6) 0.47552(9) 0.44263(7) 0.0748(5) Uani 1 1 d D . .
Cl2 Cl 0.05625(8) -0.09965(9) 0.47074(6) 0.0860(7) Uani 1 1 d D . .
Cl3 Cl 0.31530(7) 0.02367(12) 0.44616(7) 0.0894(7) Uani 1 1 d D . .
Cl6 Cl 0.24648(12) 0.0012(2) 0.23043(12) 0.1520(15) Uani 1 1 d D . .
O44 O 0.2673(2) 0.2472(3) 0.2394(2) 0.106(2) Uani 1 1 d . . .
O38 O 0.22788(19) 0.3555(2) 0.48619(16) 0.0848(16) Uani 1 1 d . . .
O37 O 0.19614(19) 0.1847(3) 0.52483(18) 0.0880(16) Uani 1 1 d . . .
O36 O 0.27230(17) 0.2022(3) 0.43796(19) 0.0879(16) Uani 1 1 d . . .
O49 O 0.0000 0.2444(4) 0.2500 0.111(3) Uani 1 2 d S . .
O9 O 0.2822(3) 0.4571(4) 0.4641(3) 0.137(3) Uani 1 1 d D . .
O33 O 0.0935(3) -0.1369(4) 0.2062(3) 0.163(4) Uani 1 1 d . . .
O11 O 0.3290(3) 0.4220(4) 0.4336(4) 0.155(3) Uani 1 1 d D . .
O54 O 0.1171(3) 0.6284(4) 0.2880(4) 0.172(4) Uani 1 1 d . . .
O24 O 0.0093(3) 0.2930(4) 0.5463(3) 0.173(4) Uani 1 1 d D . .
O34 O 0.1861(4) -0.0816(4) 0.3313(4) 0.213(5) Uani 1 1 d . . .
O10 O 0.3418(3) 0.5136(5) 0.4643(3) 0.168(4) Uani 1 1 d D . .
O8 O 0.2874(3) 0.4979(4) 0.4021(3) 0.161(4) Uani 1 1 d D . .
O16 O 0.3516(3) -0.0027(6) 0.4645(4) 0.210(6) Uani 1 1 d D . .
O17 O 0.2875(3) -0.0055(5) 0.4138(3) 0.179(4) Uani 1 1 d D . .
O41 O -0.1411(4) 0.3025(5) 0.4625(4) 0.204(5) Uani 1 1 d . . .
O47 O 0.0000 0.0971(11) 0.2500 0.219(9) Uani 1 2 d S . .
O42 O 0.0302(4) 0.2436(6) 0.3516(6) 0.238(7) Uani 1 1 d . . .
O55 O 0.1253(4) 0.5756(4) 0.1576(4) 0.196(5) Uani 1 1 d . . .
Cl4 Cl 0.34969(9) 0.24811(14) 0.37348(8) 0.1054(9) Uani 1 1 d D . .
Cl5 Cl -0.00371(11) 0.34300(14) 0.56048(9) 0.1219(11) Uani 1 1 d D . .
O20 O 0.3909(3) 0.2457(5) 0.3927(4) 0.193(6) Uani 1 1 d D . .
O21 O 0.3366(5) 0.2581(5) 0.3313(3) 0.201(6) Uani 1 1 d D . .
O19 O 0.2995(4) 0.0372(7) 0.4778(3) 0.231(7) Uani 1 1 d D . .
O46 O 0.0825(5) 0.3178(6) 0.2977(4) 0.217(6) Uani 1 1 d . . .
O35 O 0.3154(5) 0.1363(8) 0.2605(5) 0.269(8) Uani 1 1 d . . .
O57 O 0.0485(5) -0.1624(6) 0.1200(3) 0.226(6) Uani 1 1 d . . .
O22 O 0.3315(4) 0.1990(5) 0.3844(4) 0.200(5) Uani 1 1 d D . .
O53 O 0.0000 0.3910(13) 0.2500 0.257(11) Uani 1 2 d S . .
O43 O 0.0818(5) 0.1733(6) 0.2979(4) 0.221(6) Uani 1 1 d . . .
O27 O 0.0261(5) 0.3692(6) 0.5946(4) 0.265(8) Uani 1 1 d D . .
O52 O 0.0488(5) 0.3185(7) 0.1914(5) 0.309(11) Uani 1 1 d . . .
O30 O 0.2726(3) 0.0008(9) 0.2083(4) 0.298(10) Uani 1 1 d D . .
O26 O -0.0061(7) 0.3887(7) 0.5293(4) 0.302(10) Uani 1 1 d D . .
O25 O -0.0403(4) 0.3479(7) 0.5657(6) 0.280(9) Uani 1 1 d D . .
O50 O 0.0581(5) 0.1631(7) 0.1872(5) 0.281(9) Uani 1 1 d . . .
O48 O 0.2838(7) 0.2418(8) 0.1610(6) 0.279(9) Uani 1 1 d . . .
O23 O 0.3360(6) 0.2851(7) 0.3991(5) 0.254(8) Uani 1 1 d D . .
O45 O 0.3097(5) 0.3594(9) 0.2495(7) 0.300(9) Uani 1 1 d . . .
O31 O 0.2437(7) 0.0528(5) 0.2437(6) 0.349(13) Uani 1 1 d D . .
O18 O 0.3228(6) 0.0681(8) 0.4235(6) 0.372(15) Uani 1 1 d D . .
O39 O 0.1387(6) 0.6104(10) 0.4708(8) 0.361(13) Uani 1 1 d . . .
O32 O 0.0000 -0.2532(9) 0.2500 0.37(2) Uani 1 2 d S . .
O29 O 0.2535(5) -0.0305(10) 0.2668(5) 0.364(14) Uani 1 1 d D . .
O14 O 0.0253(3) -0.1375(4) 0.4417(2) 0.187(5) Uani 1 1 d D . .
O12 O 0.0302(3) -0.0758(6) 0.4952(4) 0.369(14) Uani 1 1 d D . .
O15 O 0.0642(2) -0.04168(17) 0.4564(2) 0.104(2) Uani 1 1 d D . .
O13A O 0.0865(2) -0.1147(8) 0.5119(2) 0.159(6) Uani 0.79(4) 1 d PD . .
O13B O 0.0811(12) -0.140(2) 0.5030(9) 0.159(6) Uani 0.21(4) 1 d PD . .
O28 O 0.2049(4) -0.0070(5) 0.2050(4) 0.186(4) Uiso 1 1 d D . .
O56 O -0.1339(12) 0.6553(16) 0.1263(12) 0.518(19) Uiso 1 1 d . . .
O51 O 0.2294(13) 0.2678(14) 0.0848(13) 0.49(2) 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'
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
N10 Cu1 N4 89.40(18) . . ?
N10 Cu1 N17 173.99(18) . . ?
N4 Cu1 N17 89.59(18) . . ?
N10 Cu1 N16 89.92(19) . 2 ?
N4 Cu1 N16 174.76(18) . 2 ?
N17 Cu1 N16 90.55(19) . 2 ?
N10 Cu1 O1 93.69(18) . . ?
N4 Cu1 O1 93.23(18) . . ?
N17 Cu1 O1 92.28(18) . . ?
N16 Cu1 O1 92.00(18) 2 . ?
N24 Cu2 N12 90.46(19) 2 . ?
N24 Cu2 N23 90.01(19) 2 . ?
N12 Cu2 N23 177.72(19) . . ?
N24 Cu2 N5 177.45(19) 2 . ?
N12 Cu2 N5 89.29(18) . . ?
N23 Cu2 N5 90.15(19) . . ?
N24 Cu2 O2 91.54(18) 2 . ?
N12 Cu2 O2 91.20(19) . . ?
N23 Cu2 O2 91.01(19) . . ?
N5 Cu2 O2 91.01(19) . . ?
N11 Cu3 N22 89.80(18) 2 . ?
N11 Cu3 N6 177.9(2) 2 . ?
N22 Cu3 N6 90.48(19) . . ?
N11 Cu3 N18 91.04(19) 2 . ?
N22 Cu3 N18 175.6(2) . . ?
N6 Cu3 N18 88.52(18) . . ?
N11 Cu3 O3 90.9(2) 2 . ?
N22 Cu3 O3 91.76(19) . . ?
N6 Cu3 O3 91.17(19) . . ?
N18 Cu3 O3 92.53(19) . . ?
O4 P1 N3 113.4(2) . . ?
O4 P1 N2 113.7(3) . . ?
N3 P1 N2 105.3(2) . . ?
O4 P1 N1 113.2(2) . . ?
N3 P1 N1 105.8(2) . . ?
N2 P1 N1 104.7(2) . . ?
O6 P3 N14 113.0(3) . . ?
O6 P3 N15 112.9(3) . . ?
N14 P3 N15 106.0(3) . . ?
O6 P3 N13 113.6(3) . . ?
N14 P3 N13 105.3(3) . . ?
N15 P3 N13 105.4(3) . . ?
O5 P2 N9 113.3(3) . . ?
O5 P2 N8 113.6(2) . . ?
N9 P2 N8 105.9(3) . . ?
O5 P2 N7 113.6(3) . . ?
N9 P2 N7 104.8(3) . . ?
N8 P2 N7 104.8(3) . . ?
O7 P4 N20 113.3(3) . . ?
O7 P4 N19 113.2(3) . . ?
N20 P4 N19 105.3(3) . . ?
O7 P4 N21 113.8(3) . . ?
N20 P4 N21 105.8(3) . . ?
N19 P4 N21 104.7(3) . . ?
C1 N1 P1 127.1(4) . . ?
C31 N13 P3 127.0(4) . . ?
C25 N12 C24 119.0(5) . . ?
C25 N12 Cu2 120.5(4) . . ?
C24 N12 Cu2 120.4(4) . . ?
C30 N10 C29 117.9(5) . . ?
C30 N10 Cu1 120.6(4) . . ?
C29 N10 Cu1 121.5(4) . . ?
C4 N4 C5 118.2(5) . . ?
C4 N4 Cu1 122.6(4) . . ?
C5 N4 Cu1 119.2(4) . . ?
C54 N23 C55 118.1(5) . . ?
C54 N23 Cu2 121.1(4) . . ?
C55 N23 Cu2 120.8(4) . . ?
C39 N17 C40 119.1(5) . . ?
C39 N17 Cu1 121.6(4) . . ?
C40 N17 Cu1 119.3(4) . . ?
C56 N21 P4 126.7(4) . . ?
C44 N18 C45 117.3(5) . . ?
C44 N18 Cu3 120.7(4) . . ?
C45 N18 Cu3 122.0(4) . . ?
C16 N7 P2 128.1(4) . . ?
N10 C29 C28 122.0(6) . . ?
C60 N24 C59 119.4(5) . . ?
C60 N24 Cu2 120.4(4) . 2 ?
C59 N24 Cu2 120.2(4) . 2 ?
C15 C11 N3 122.9(5) . . ?
C15 C11 C12 118.4(5) . . ?
N3 C11 C12 118.7(5) . . ?
C36 N14 P3 127.7(4) . . ?
C9 N5 C10 119.6(5) . . ?
C9 N5 Cu2 120.1(4) . . ?
C10 N5 Cu2 120.3(4) . . ?
C37 C36 C40 118.4(5) . . ?
C37 C36 N14 118.8(5) . . ?
C40 C36 N14 122.8(5) . . ?
C6 N2 P1 126.7(4) . . ?
C11 N3 P1 128.1(4) . . ?
C20 N11 C19 119.1(5) . . ?
C20 N11 Cu3 120.2(4) . 2 ?
C19 N11 Cu3 120.7(4) . 2 ?
C41 N15 P3 127.3(4) . . ?
C30 C26 C27 117.4(5) . . ?
C30 C26 N9 123.1(5) . . ?
C27 C26 N9 119.5(5) . . ?
C21 N8 P2 127.8(4) . . ?
C26 N9 P2 127.5(4) . . ?
C57 C56 C60 118.0(6) . . ?
C57 C56 N21 119.0(5) . . ?
C60 C56 N21 123.0(5) . . ?
C32 C31 C35 119.9(5) . . ?
C32 C31 N13 118.1(5) . . ?
C35 C31 N13 122.0(5) . . ?
C34 N16 C35 119.3(5) . . ?
C34 N16 Cu1 121.4(4) . 2 ?
C35 N16 Cu1 119.3(4) . 2 ?
N17 C40 C36 122.2(5) . . ?
N10 C30 C26 123.4(5) . . ?
N4 C5 C1 122.4(5) . . ?
N6 C15 C11 122.5(5) . . ?
C55 C51 C52 118.4(5) . . ?
C55 C51 N20 122.8(5) . . ?
C52 C51 N20 118.8(5) . . ?
C10 C6 C7 119.3(5) . . ?
C10 C6 N2 122.5(5) . . ?
C7 C6 N2 118.2(5) . . ?
C15 N6 C14 118.8(5) . . ?
C15 N6 Cu3 120.7(4) . . ?
C14 N6 Cu3 120.5(4) . . ?
C46 N19 P4 126.1(4) . . ?
C49 N22 C50 117.1(5) . . ?
C49 N22 Cu3 122.2(4) . . ?
C50 N22 Cu3 120.7(4) . . ?
N18 C45 C41 123.9(6) . . ?
C5 C1 C2 117.7(5) . . ?
C5 C1 N1 122.9(5) . . ?
C2 C1 N1 119.4(5) . . ?
C50 C46 C47 118.7(6) . . ?
C50 C46 N19 123.2(5) . . ?
C47 C46 N19 118.1(5) . . ?
C45 C41 C42 117.3(6) . . ?
C45 C41 N15 123.1(5) . . ?
C42 C41 N15 119.5(5) . . ?
N16 C35 C31 121.7(5) . . ?
C51 N20 P4 127.4(4) . . ?
C13 C12 C11 118.1(5) . . ?
N23 C55 C51 122.4(5) . . ?
N22 C50 C46 123.4(5) . . ?
N24 C59 C58 120.9(6) . . ?
C43 C42 C41 119.4(6) . . ?
N5 C10 C6 122.2(5) . . ?
C53 C52 C51 118.8(6) . . ?
N11 C20 C16 122.2(5) . . ?
C8 C7 C6 119.1(6) . . ?
N12 C25 C21 122.6(5) . . ?
C3 C2 C1 118.9(6) . . ?
N4 C4 C3 122.0(6) . . ?
N23 C54 C53 122.4(6) . . ?
N5 C9 C8 120.7(6) . . ?
N24 C60 C56 122.4(5) . . ?
C38 C37 C36 118.4(6) . . ?
C31 C32 C33 117.4(6) . . ?
C22 C23 C24 119.9(6) . . ?
N17 C39 C38 122.2(6) . . ?
C17 C16 C20 118.2(5) . . ?
C17 C16 N7 119.6(5) . . ?
C20 C16 N7 122.3(5) . . ?
C22 C21 C25 117.5(5) . . ?
C22 C21 N8 120.2(5) . . ?
C25 C21 N8 122.3(5) . . ?
C23 C22 C21 119.9(6) . . ?
C57 C58 C59 120.0(6) . . ?
C18 C17 C16 118.6(6) . . ?
C58 C57 C56 119.2(6) . . ?
C39 C38 C37 119.7(6) . . ?
N12 C24 C23 121.2(6) . . ?
C34 C33 C32 120.0(6) . . ?
C17 C18 C19 120.5(6) . . ?
N18 C44 C43 122.5(6) . . ?
C48 C49 N22 122.4(6) . . ?
N6 C14 C13 121.4(5) . . ?
C7 C8 C9 119.1(6) . . ?
C44 C43 C42 119.5(6) . . ?
C28 C27 C26 118.8(5) . . ?
C12 C13 C14 120.7(6) . . ?
C29 C28 C27 120.4(6) . . ?
N16 C34 C33 121.7(6) . . ?
C46 C47 C48 118.2(6) . . ?
N11 C19 C18 121.2(6) . . ?
C4 C3 C2 120.8(6) . . ?
C52 C53 C54 119.9(6) . . ?
C49 C48 C47 120.3(6) . . ?
O10 Cl1 O9 117.6(6) . . ?
O10 Cl1 O8 111.2(6) . . ?
O9 Cl1 O8 109.3(6) . . ?
O10 Cl1 O11 108.2(6) . . ?
O9 Cl1 O11 104.6(6) . . ?
O8 Cl1 O11 105.1(7) . . ?
O15 Cl2 O13A 111.4(8) . . ?
O15 Cl2 O14 119.7(5) . . ?
O13A Cl2 O14 128.2(8) . . ?
O15 Cl2 O13B 133(2) . . ?
O13A Cl2 O13B 25.9(18) . . ?
O14 Cl2 O13B 103(2) . . ?
O15 Cl2 O12 92.0(7) . . ?
O13A Cl2 O12 87.16(8) . . ?
O14 Cl2 O12 98.58(9) . . ?
O13B Cl2 O12 98.63(9) . . ?
O18 Cl3 O16 107.1(11) . . ?
O18 Cl3 O19 116.2(14) . . ?
O16 Cl3 O19 106.6(7) . . ?
O18 Cl3 O17 98.4(9) . . ?
O16 Cl3 O17 116.7(9) . . ?
O19 Cl3 O17 111.9(8) . . ?
O31 Cl6 O30 109.2(13) . . ?
O31 Cl6 O29 102.2(14) . . ?
O30 Cl6 O29 121.4(11) . . ?
O31 Cl6 O28 99.3(12) . . ?
O30 Cl6 O28 113.0(8) . . ?
O29 Cl6 O28 108.9(11) . . ?
O21 Cl4 O20 117.5(9) . . ?
O21 Cl4 O23 117.4(9) . . ?
O20 Cl4 O23 103.5(10) . . ?
O21 Cl4 O22 112.0(8) . . ?
O20 Cl4 O22 109.0(8) . . ?
O23 Cl4 O22 94.9(10) . . ?
O25 Cl5 O24 122.4(9) . . ?
O25 Cl5 O27 110.0(9) . . ?
O24 Cl5 O27 114.1(8) . . ?
O25 Cl5 O26 100.2(12) . . ?
O24 Cl5 O26 109.0(9) . . ?
O27 Cl5 O26 97.1(11) . . ?
O13B O13A Cl2 77.1(9) . . ?
O13A O13B Cl2 77.0(9) . . ?
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 N10 2.025(4) . ?
Cu1 N4 2.036(5) . ?
Cu1 N17 2.048(5) . ?
Cu1 N16 2.051(5) 2 ?
Cu1 O1 2.263(4) . ?
Cu2 N24 2.033(5) 2 ?
Cu2 N12 2.042(5) . ?
Cu2 N23 2.045(5) . ?
Cu2 N5 2.048(5) . ?
Cu2 O2 2.334(5) . ?
Cu3 N11 2.038(5) 2 ?
Cu3 N22 2.038(5) . ?
Cu3 N6 2.043(4) . ?
Cu3 N18 2.049(5) . ?
Cu3 O3 2.301(5) . ?
P1 O4 1.469(4) . ?
P1 N3 1.636(5) . ?
P1 N2 1.640(5) . ?
P1 N1 1.654(5) . ?
P3 O6 1.470(4) . ?
P3 N14 1.641(5) . ?
P3 N15 1.646(5) . ?
P3 N13 1.651(5) . ?
P2 O5 1.467(4) . ?
P2 N9 1.636(5) . ?
P2 N8 1.637(5) . ?
P2 N7 1.638(5) . ?
P4 O7 1.468(4) . ?
P4 N20 1.641(5) . ?
P4 N19 1.649(5) . ?
P4 N21 1.649(5) . ?
N1 C1 1.400(7) . ?
N13 C31 1.414(7) . ?
N12 C25 1.338(7) . ?
N12 C24 1.341(7) . ?
N10 C30 1.333(7) . ?
N10 C29 1.343(7) . ?
N4 C4 1.335(7) . ?
N4 C5 1.364(7) . ?
N23 C54 1.341(8) . ?
N23 C55 1.343(7) . ?
N17 C39 1.316(7) . ?
N17 C40 1.343(7) . ?
N21 C56 1.406(7) . ?
N18 C44 1.331(8) . ?
N18 C45 1.333(7) . ?
N7 C16 1.415(7) . ?
C29 C28 1.357(9) . ?
N24 C60 1.335(7) . ?
N24 C59 1.336(7) . ?
N24 Cu2 2.033(5) 2 ?
C11 C15 1.376(8) . ?
C11 N3 1.404(7) . ?
C11 C12 1.405(8) . ?
N14 C36 1.405(7) . ?
N5 C9 1.327(7) . ?
N5 C10 1.350(7) . ?
C36 C37 1.384(8) . ?
C36 C40 1.388(8) . ?
N2 C6 1.419(7) . ?
N11 C20 1.324(7) . ?
N11 C19 1.349(8) . ?
N11 Cu3 2.038(5) 2 ?
N15 C41 1.404(7) . ?
C26 C30 1.382(8) . ?
C26 C27 1.392(8) . ?
C26 N9 1.421(7) . ?
N8 C21 1.410(7) . ?
C56 C57 1.376(8) . ?
C56 C60 1.394(8) . ?
C31 C32 1.378(8) . ?
C31 C35 1.386(8) . ?
N16 C34 1.331(7) . ?
N16 C35 1.339(7) . ?
N16 Cu1 2.051(5) 2 ?
C5 C1 1.383(8) . ?
C15 N6 1.340(7) . ?
C51 C55 1.391(8) . ?
C51 C52 1.391(8) . ?
C51 N20 1.416(7) . ?
C6 C10 1.359(8) . ?
C6 C7 1.391(8) . ?
N6 C14 1.341(8) . ?
N19 C46 1.422(8) . ?
N22 C49 1.348(7) . ?
N22 C50 1.355(7) . ?
C45 C41 1.370(8) . ?
C1 C2 1.394(8) . ?
C46 C50 1.361(8) . ?
C46 C47 1.380(8) . ?
C41 C42 1.372(9) . ?
C12 C13 1.363(8) . ?
C59 C58 1.382(9) . ?
C42 C43 1.368(10) . ?
C52 C53 1.366(9) . ?
C20 C16 1.396(8) . ?
C7 C8 1.363(9) . ?
C25 C21 1.401(8) . ?
C2 C3 1.368(9) . ?
C4 C3 1.355(9) . ?
C54 C53 1.376(9) . ?
C9 C8 1.417(9) . ?
C37 C38 1.383(9) . ?
C32 C33 1.396(9) . ?
C23 C22 1.370(9) . ?
C23 C24 1.380(9) . ?
C39 C38 1.376(9) . ?
C16 C17 1.393(8) . ?
C21 C22 1.375(8) . ?
C58 C57 1.374(10) . ?
C17 C18 1.358(9) . ?
C33 C34 1.376(9) . ?
C18 C19 1.372(9) . ?
C44 C43 1.357(9) . ?
C49 C48 1.347(10) . ?
C14 C13 1.371(9) . ?
C27 C28 1.366(9) . ?
C47 C48 1.385(10) . ?
Cl1 O10 1.384(7) . ?
Cl1 O9 1.385(7) . ?
Cl1 O8 1.398(7) . ?
Cl1 O11 1.443(8) . ?
Cl2 O15 1.4479(10) . ?
Cl2 O13A 1.4490(10) . ?
Cl2 O14 1.4492(10) . ?
Cl2 O13B 1.4497(10) . ?
Cl2 O12 1.4515(10) . ?
Cl3 O18 1.318(11) . ?
Cl3 O16 1.321(7) . ?
Cl3 O19 1.325(9) . ?
Cl3 O17 1.345(8) . ?
Cl6 O31 1.262(10) . ?
Cl6 O30 1.289(8) . ?
Cl6 O29 1.341(11) . ?
Cl6 O28 1.396(10) . ?
O24 Cl5 1.347(7) . ?
Cl4 O21 1.323(8) . ?
Cl4 O20 1.329(9) . ?
Cl4 O23 1.355(11) . ?
Cl4 O22 1.368(9) . ?
Cl5 O25 1.289(9) . ?
Cl5 O27 1.379(11) . ?
Cl5 O26 1.433(11) . ?
O13A O13B 0.65(4) . ?
