#------------------------------------------------------------------------------
#$Date: 2026-03-19 01:21:19 +0100 (Thu 19 de Mar de 2026) $
#$Revision: 305147 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720728.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_7720728
loop_
_publ_author_name
'Huo, Nannan'
'Zhang, De-Ke'
'Wei, Yu-Zhen'
'Luo, Peng'
'Li, Si'
_publ_section_title
;
 Construction of Bowl-Shaped Copper Clusters and Nitrate-Selective Sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00475J
_journal_year                    2026
_chemical_formula_sum            'C106 H97 Cl Cu4 N6 O8 P4'
_chemical_formula_weight         1996.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.340(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8402(3)
_cell_length_b                   14.4817(3)
_cell_length_c                   50.9851(8)
_cell_measurement_reflns_used    26360
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.7510
_cell_measurement_theta_min      2.1400
_cell_volume                     9439.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            76735
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.843
_diffrn_reflns_theta_min         2.134
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         21306
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0323P)²+5.3029P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15158
_reflns_number_total             21306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00475j2.cif
_cod_data_source_block           Cu4-ClO4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720728
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55727(2) 0.22012(2) 0.37520(2) 0.01833(7) Uani 1 1 d . . . . .
Cu2 Cu 0.63556(2) 0.23120(2) 0.42118(2) 0.02095(8) Uani 1 1 d . . . . .
Cu3 Cu 0.71553(2) 0.18335(2) 0.35267(2) 0.02221(8) Uani 1 1 d . . . . .
Cu4 Cu 0.53422(2) 0.38347(2) 0.36277(2) 0.02359(8) Uani 1 1 d . . . . .
P1 P 0.62961(5) 0.26193(5) 0.46424(2) 0.02433(15) Uani 1 1 d . . . . .
P2 P 0.40841(5) 0.13658(4) 0.37358(2) 0.02158(15) Uani 1 1 d . . . . .
P3 P 0.47345(5) 0.48803(5) 0.33289(2) 0.02489(15) Uani 1 1 d . . . . .
P4 P 0.82189(5) 0.08010(5) 0.33621(2) 0.02465(15) Uani 1 1 d . . . . .
O1 O 0.90732(17) 0.41966(15) 0.27021(4) 0.0494(6) Uani 1 1 d . . . . .
O4 O 1.02884(18) 0.18903(16) 0.47992(5) 0.0587(7) Uani 1 1 d . . . . .
O7 O 0.6595(2) 0.73235(16) 0.41503(6) 0.0772(9) Uani 1 1 d . . . . .
N1 N 0.90510(18) 0.17621(17) 0.44476(5) 0.0292(6) Uani 1 1 d . . . . .
H1 H 0.8756(19) 0.2043(16) 0.4332(5) 0.014(7) Uiso 1 1 d . . . . .
N2 N 0.79966(17) 0.35549(15) 0.29888(4) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.7876 0.3546 0.3156 0.036 Uiso 1 1 calc R U . . .
N3 N 0.61281(17) 0.58221(15) 0.40517(5) 0.0333(6) Uani 1 1 d . . . . .
H3 H 0.6332 0.5326 0.3971 0.040 Uiso 1 1 calc R U . . .
N4 N 0.9379(2) 0.44654(18) 0.31373(5) 0.0466(7) Uani 1 1 d . . . . .
H4B H 0.9034 0.4510 0.3278 0.056 Uiso 0.118(8) 1 calc R U P A 2
H4A H 0.9205 0.4341 0.3296 0.056 Uiso 0.882(8) 1 calc R U P A 1
N5 N 0.97847(19) 0.31587(17) 0.45673(5) 0.0441(7) Uani 1 1 d . . . . .
H5 H 0.9416 0.3378 0.4427 0.053 Uiso 1 1 calc R U . . .
N6 N 0.7677(2) 0.64225(18) 0.39408(5) 0.0467(7) Uani 1 1 d . . . . .
H6 H 0.7761 0.5884 0.3866 0.056 Uiso 1 1 calc R U . . .
C1 C 0.69284(19) 0.15262(16) 0.39057(5) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.54581(19) 0.33045(17) 0.40144(4) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.78584(19) 0.05443(18) 0.42994(5) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.6497(2) 0.25710(17) 0.29276(5) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.7317(2) 0.30363(18) 0.28184(5) 0.0271(6) Uani 1 1 d . . . . .
C6 C 0.59713(19) 0.28158(17) 0.34127(5) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.73064(19) 0.11768(17) 0.41143(5) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.87396(19) 0.08372(18) 0.44666(5) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.63539(19) 0.26290(17) 0.32048(5) 0.0231(6) Uani 1 1 d . . . . .
C10 C 0.7534(2) -0.03756(18) 0.43067(5) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.6947 -0.0575 0.4194 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6581(2) 0.38358(18) 0.47043(5) 0.0270(6) Uani 1 1 d . . . . .
C12 C 0.4124(2) 0.26764(19) 0.45872(5) 0.0319(6) Uani 1 1 d . . . . .
H12 H 0.4212 0.2957 0.4422 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3799(2) 0.43998(19) 0.30715(5) 0.0289(6) Uani 1 1 d . . . . .
C14 C 0.5777(2) 0.53466(18) 0.31502(5) 0.0281(6) Uani 1 1 d . . . . .
C15 C 0.4998(2) 0.24347(18) 0.47537(5) 0.0265(6) Uani 1 1 d . . . . .
C16 C 0.4217(11) 0.0411(6) 0.3973(2) 0.0243(17) Uani 0.544(12) 1 d . U P B 1
C17 C 0.35242(19) 0.08218(17) 0.34319(5) 0.0246(6) Uani 1 1 d . . . . .
C18 C 0.5784(2) 0.20681(19) 0.27616(5) 0.0339(7) Uani 1 1 d . . . . .
H18 H 0.5222 0.1763 0.2834 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9262(2) 0.0197(2) 0.46345(5) 0.0331(7) Uani 1 1 d . . . . .
H19 H 0.9860 0.0382 0.4746 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7404(2) 0.2958(2) 0.25486(6) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.7960 0.3261 0.2473 0.049 Uiso 1 1 calc R U . . .
C21 C 0.50975(19) 0.40907(17) 0.40324(5) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.96206(15) 0.19341(11) 0.31471(3) 0.0354(7) Uani 1 1 d G . . . .
H22 H 0.9510 0.2313 0.3294 0.043 Uiso 1 1 calc R U . . .
C23 C 0.90701(12) 0.11120(12) 0.31069(3) 0.0257(6) Uani 1 1 d G . . . .
C24 C 0.92323(13) 0.05573(10) 0.28919(3) 0.0311(6) Uani 1 1 d G . . . .
H24 H 0.8856 -0.0005 0.2864 0.037 Uiso 1 1 calc R U . . .
C25 C 0.99450(15) 0.08247(13) 0.27173(3) 0.0392(7) Uani 1 1 d G . . . .
H25 H 1.0056 0.0446 0.2570 0.047 Uiso 1 1 calc R U . . .
C26 C 1.04955(14) 0.16468(13) 0.27575(3) 0.0447(8) Uani 1 1 d G . . . .
H26 H 1.0983 0.1829 0.2638 0.054 Uiso 1 1 calc R U . . .
C27 C 1.03333(14) 0.22015(11) 0.29724(4) 0.0461(8) Uani 1 1 d G . . . .
H27 H 1.0709 0.2763 0.3000 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9158(2) 0.0154(2) 0.35828(5) 0.0298(6) Uani 1 1 d . . . . .
C29 C 0.3672(2) 0.4832(2) 0.42426(6) 0.0351(7) Uani 1 1 d . . . . .
H29 H 0.3305 0.4262 0.4228 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5176(2) 0.57524(18) 0.41636(5) 0.0294(6) Uani 1 1 d . . . . .
C31 C 0.8837(2) 0.4081(2) 0.29270(6) 0.0362(7) Uani 1 1 d . . . . .
C32 C 0.4154(2) 0.0635(2) 0.32326(5) 0.0339(7) Uani 1 1 d . . . . .
H32 H 0.4874 0.0795 0.3253 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5889(2) 0.5139(2) 0.28898(6) 0.0386(7) Uani 1 1 d . . . . .
H33 H 0.5404 0.4738 0.2795 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7232(2) 0.4276(2) 0.45426(5) 0.0335(7) Uani 1 1 d . . . . .
H34 H 0.7477 0.3950 0.4399 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3125(2) 0.2513(2) 0.46585(6) 0.0393(7) Uani 1 1 d . . . . .
H35 H 0.2536 0.2687 0.4543 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7319(2) -0.00920(18) 0.32282(5) 0.0294(6) Uani 1 1 d . . . . .
C37 C 0.4648(2) 0.48997(17) 0.41449(5) 0.0249(6) Uani 1 1 d . . . . .
C38 C 0.2980(2) 0.2106(2) 0.48928(6) 0.0423(8) Uani 1 1 d . . . . .
H38 H 0.2293 0.1984 0.4939 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9748(2) 0.2248(2) 0.46194(5) 0.0335(7) Uani 1 1 d . . . . .
C40 C 0.6981(2) -0.0756(2) 0.33979(7) 0.0452(8) Uani 1 1 d . . . . .
H40 H 0.7250 -0.0757 0.3578 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4045(2) 0.59098(18) 0.34295(5) 0.0273(6) Uani 1 1 d . . . . .
C42 C 0.2473(2) 0.0568(2) 0.33970(6) 0.0364(7) Uani 1 1 d . . . . .
H42 H 0.2033 0.0690 0.3533 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2063(2) 0.0144(2) 0.31681(6) 0.0429(8) Uani 1 1 d . . . . .
H43 H 0.1347 -0.0030 0.3148 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7143(2) 0.2020(2) 0.48957(5) 0.0303(6) Uani 1 1 d . . . . .
C45 C 0.8058(2) -0.1000(2) 0.44769(6) 0.0371(7) Uani 1 1 d . . . . .
H45 H 0.7830 -0.1623 0.4481 0.045 Uiso 1 1 calc R U . . .
C46 C 0.8915(2) -0.0710(2) 0.46401(6) 0.0372(7) Uani 1 1 d . . . . .
H46 H 0.9272 -0.1138 0.4758 0.045 Uiso 1 1 calc R U . . .
C47 C 0.6211(2) 0.4322(2) 0.49101(6) 0.0399(7) Uani 1 1 d . . . . .
H47 H 0.5759 0.4031 0.5022 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4405(14) 0.0556(7) 0.4240(3) 0.0338(17) Uani 0.544(12) 1 d . U P B 1
H48 H 0.4426 0.1172 0.4304 0.041 Uiso 0.544(12) 1 calc R U P B 1
C49 C 0.3225(3) 0.5578(2) 0.43601(6) 0.0469(8) Uani 1 1 d . . . . .
H49 H 0.2555 0.5525 0.4423 0.056 Uiso 1 1 calc R U . . .
C50 C 0.6890(2) -0.0086(2) 0.29687(6) 0.0368(7) Uani 1 1 d . . . . .
H50 H 0.7088 0.0380 0.2852 0.044 Uiso 1 1 calc R U . . .
C51 C 0.2689(2) -0.0028(2) 0.29699(6) 0.0419(8) Uani 1 1 d . . . . .
H51 H 0.2406 -0.0312 0.2811 0.050 Uiso 1 1 calc R U . . .
C52 C 0.5873(3) 0.2002(2) 0.24944(6) 0.0444(8) Uani 1 1 d . . . . .
H52 H 0.5379 0.1657 0.2384 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6172(2) -0.0758(2) 0.28780(7) 0.0487(9) Uani 1 1 d . . . . .
H53 H 0.5893 -0.0758 0.2699 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3732(2) 0.0213(2) 0.30022(6) 0.0430(8) Uani 1 1 d . . . . .
H54 H 0.4166 0.0090 0.2865 0.052 Uiso 1 1 calc R U . . .
C55 C 0.4563(11) -0.0153(8) 0.4417(2) 0.0394(18) Uani 0.544(12) 1 d . U P B 1
H55 H 0.4657 -0.0030 0.4601 0.047 Uiso 0.544(12) 1 calc R U P B 1
C56 C 0.6689(3) 0.2443(2) 0.23913(6) 0.0484(9) Uani 1 1 d . . . . .
H56 H 0.6762 0.2394 0.2208 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6511(2) 0.5926(2) 0.32839(6) 0.0447(8) Uani 1 1 d . . . . .
H57 H 0.6458 0.6062 0.3464 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3135(2) 0.4965(2) 0.29123(6) 0.0397(7) Uani 1 1 d . . . . .
H58 H 0.3152 0.5614 0.2939 0.048 Uiso 1 1 calc R U . . .
C59 C 0.9527(2) 0.0517(2) 0.38223(6) 0.0438(8) Uani 1 1 d . . . . .
H59 H 0.9260 0.1088 0.3878 0.053 Uiso 1 1 calc R U . . .
C60 C 0.6790(3) 0.6583(2) 0.40534(7) 0.0443(8) Uani 1 1 d . . . . .
C61 C 0.4154(2) 0.67780(19) 0.33176(6) 0.0365(7) Uani 1 1 d . . . . .
H61 H 0.4633 0.6860 0.3188 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3757(2) 0.3458(2) 0.30296(6) 0.0429(8) Uani 1 1 d . . . . .
H62 H 0.4201 0.3060 0.3137 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4728(3) 0.6492(2) 0.42882(6) 0.0421(8) Uani 1 1 d . . . . .
H63 H 0.5090 0.7064 0.4307 0.051 Uiso 1 1 calc R U . . .
C64 C 0.7529(2) 0.5183(2) 0.45874(6) 0.0440(8) Uani 1 1 d . . . . .
H64 H 0.7990 0.5474 0.4478 0.053 Uiso 1 1 calc R U . . .
C65 C 0.9559(2) -0.0687(2) 0.35035(7) 0.0461(8) Uani 1 1 d . . . . .
H65 H 0.9309 -0.0948 0.3339 0.055 Uiso 1 1 calc R U . . .
C66 C 0.6712(3) 0.5518(3) 0.27647(7) 0.0555(10) Uani 1 1 d . . . . .
H66 H 0.6788 0.5369 0.2586 0.067 Uiso 1 1 calc R U . . .
C67 C 0.7818(2) 0.2478(2) 0.50783(6) 0.0438(8) Uani 1 1 d . . . . .
H67 H 0.7891 0.3130 0.5068 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2762(2) 0.6553(3) 0.36923(6) 0.0477(8) Uani 1 1 d . . . . .
H68 H 0.2282 0.6477 0.3822 0.057 Uiso 1 1 calc R U . . .
C69 C 1.0292(2) 0.0054(3) 0.39832(7) 0.0596(10) Uani 1 1 d . . . . .
H69 H 1.0543 0.0308 0.4149 0.071 Uiso 1 1 calc R U . . .
C70 C 0.4833(2) 0.2039(3) 0.49922(6) 0.0547(10) Uani 1 1 d . . . . .
H70 H 0.5417 0.1876 0.5111 0.066 Uiso 1 1 calc R U . . .
C71 C 0.3769(3) 0.6399(2) 0.43838(6) 0.0494(9) Uani 1 1 d . . . . .
H71 H 0.3475 0.6909 0.4468 0.059 Uiso 1 1 calc R U . . .
C72 C 0.3342(2) 0.5807(2) 0.36178(5) 0.0356(7) Uani 1 1 d . . . . .
H72 H 0.3257 0.5220 0.3696 0.043 Uiso 1 1 calc R U . . .
C73 C 0.2450(2) 0.4590(3) 0.27164(6) 0.0471(8) Uani 1 1 d . . . . .
H73 H 0.1998 0.4984 0.2609 0.057 Uiso 1 1 calc R U . . .
C74 C 1.0684(3) -0.0773(3) 0.39022(8) 0.0617(11) Uani 1 1 d . . . . .
H74 H 1.1208 -0.1088 0.4012 0.074 Uiso 1 1 calc R U . . .
C75 C 1.0320(3) -0.1139(3) 0.36644(8) 0.0582(10) Uani 1 1 d . . . . .
H75 H 1.0593 -0.1709 0.3609 0.070 Uiso 1 1 calc R U . . .
C76 C 0.7066(2) 0.1063(2) 0.49125(6) 0.0420(8) Uani 1 1 d . . . . .
H76 H 0.6629 0.0735 0.4784 0.050 Uiso 1 1 calc R U . . .
C77 C 0.2882(3) 0.7406(2) 0.35788(7) 0.0506(9) Uani 1 1 d . . . . .
H77 H 0.2483 0.7917 0.3630 0.061 Uiso 1 1 calc R U . . .
C78 C 0.6501(3) 0.5240(2) 0.49525(7) 0.0534(9) Uani 1 1 d . . . . .
H78 H 0.6247 0.5575 0.5093 0.064 Uiso 1 1 calc R U . . .
C79 C 0.2418(2) 0.3657(3) 0.26755(6) 0.0499(9) Uani 1 1 d . . . . .
H79 H 0.1946 0.3402 0.2540 0.060 Uiso 1 1 calc R U . . .
C80 C 0.7155(3) 0.5661(2) 0.47911(7) 0.0535(9) Uani 1 1 d . . . . .
H80 H 0.7349 0.6288 0.4820 0.064 Uiso 1 1 calc R U . . .
C81 C 0.3069(3) 0.3092(2) 0.28309(7) 0.0565(10) Uani 1 1 d . . . . .
H81 H 0.3049 0.2444 0.2802 0.068 Uiso 1 1 calc R U . . .
C82 C 0.3576(3) 0.7518(2) 0.33917(7) 0.0446(8) Uani 1 1 d . . . . .
H82 H 0.3657 0.8106 0.3314 0.054 Uiso 1 1 calc R U . . .
C83 C 0.7624(3) 0.0582(3) 0.51152(7) 0.0562(10) Uani 1 1 d . . . . .
H83 H 0.7553 -0.0068 0.5129 0.067 Uiso 1 1 calc R U . . .
C84 C 0.7319(3) 0.6307(3) 0.31574(8) 0.0581(10) Uani 1 1 d . . . . .
H84 H 0.7808 0.6709 0.3250 0.070 Uiso 1 1 calc R U . . .
C85 C 0.4285(7) -0.0489(6) 0.38849(16) 0.0357(17) Uani 0.544(12) 1 d . U P B 1
H85 H 0.4212 -0.0616 0.3701 0.043 Uiso 0.544(12) 1 calc R U P B 1
C86 C 0.3831(3) 0.1873(3) 0.50615(7) 0.0622(11) Uani 1 1 d . . . . .
H86 H 0.3735 0.1597 0.5227 0.075 Uiso 1 1 calc R U . . .
C87 C 0.7410(3) 0.6103(3) 0.28982(8) 0.0579(10) Uani 1 1 d . . . . .
H87 H 0.7960 0.6369 0.2811 0.070 Uiso 1 1 calc R U . . .
C88 C 0.5866(3) -0.1419(3) 0.30465(8) 0.0616(10) Uani 1 1 d . . . . .
H88 H 0.5382 -0.1882 0.2983 0.074 Uiso 1 1 calc R U . . .
C89 C 0.6256(3) -0.1415(2) 0.33076(8) 0.0625(10) Uani 1 1 d . . . . .
H89 H 0.6028 -0.1864 0.3425 0.075 Uiso 1 1 calc R U . . .
C90 C 0.8504(3) 0.7108(2) 0.39384(7) 0.0542(9) Uani 1 1 d . . . . .
H90A H 0.8203 0.7729 0.3961 0.065 Uiso 1 1 calc R U . . .
H90B H 0.8792 0.7092 0.3765 0.065 Uiso 1 1 calc R U . . .
C91 C 0.8276(3) 0.1054(3) 0.52950(7) 0.0635(11) Uani 1 1 d . . . . .
H91 H 0.8654 0.0727 0.5434 0.076 Uiso 1 1 calc R U . . .
C92 C 0.8393(3) 0.1987(3) 0.52779(7) 0.0636(11) Uani 1 1 d . . . . .
H92 H 0.8865 0.2302 0.5402 0.076 Uiso 1 1 calc R U . . .
C93 C 0.1315(6) 0.3291(5) 0.3859(2) 0.047(2) Uani 0.455(13) 1 d G U P B 1
H93 H 0.0752 0.3705 0.3878 0.056 Uiso 0.455(13) 1 calc R U P B 1
C94 C 0.1486(7) 0.2550(7) 0.40303(16) 0.0407(18) Uani 0.455(13) 1 d G U P B 1
H94 H 0.1041 0.2456 0.4167 0.049 Uiso 0.455(13) 1 calc R U P B 1
C95 C 0.2310(9) 0.1946(6) 0.40025(19) 0.0368(18) Uani 0.455(13) 1 d G U P B 1
H95 H 0.2427 0.1439 0.4120 0.044 Uiso 0.455(13) 1 calc R U P B 1
C96 C 0.2962(8) 0.2083(6) 0.3803(2) 0.0291(18) Uani 0.455(13) 1 d G U P B 1
C97 C 0.2790(7) 0.2824(7) 0.3631(2) 0.0394(18) Uani 0.455(13) 1 d G U P B 1
H97 H 0.3236 0.2918 0.3495 0.047 Uiso 0.455(13) 1 calc R U P B 1
C98 C 0.1967(7) 0.3429(5) 0.3659(2) 0.0489(19) Uani 0.455(13) 1 d G U P B 1
H98 H 0.1849 0.3935 0.3542 0.059 Uiso 0.455(13) 1 calc R U P B 1
C99 C 0.4584(7) -0.1037(6) 0.43259(16) 0.0421(18) Uani 0.544(12) 1 d . U P B 1
H99 H 0.4685 -0.1536 0.4446 0.051 Uiso 0.544(12) 1 calc R U P B 1
C100 C 1.0415(3) 0.3785(3) 0.47363(8) 0.0700(11) Uani 1 1 d . . . . .
H10A H 1.0066 0.3889 0.4899 0.084 Uiso 1 1 calc R U . . .
H10B H 1.1100 0.3491 0.4788 0.084 Uiso 1 1 calc R U . . .
C1A C 1.059(4) 0.487(2) 0.3175(11) 0.070(5) Uani 0.118(8) 1 d D U P A 2
H1AA H 1.0918 0.4772 0.3356 0.084 Uiso 0.118(8) 1 calc R U P A 2
H1AB H 1.1031 0.4596 0.3046 0.084 Uiso 0.118(8) 1 calc R U P A 2
C102 C 0.9373(3) 0.6950(3) 0.41511(9) 0.0818(14) Uani 1 1 d . . . . .
H10C H 0.9693 0.6346 0.4126 0.123 Uiso 1 1 calc R U . . .
H10D H 0.9093 0.6967 0.4323 0.123 Uiso 1 1 calc R U . . .
H10E H 0.9902 0.7435 0.4143 0.123 Uiso 1 1 calc R U . . .
C1B C 1.035(3) 0.586(2) 0.3119(9) 0.077(6) Uani 0.118(8) 1 d D U P A 2
H1BA H 0.9703 0.5904 0.3000 0.115 Uiso 0.118(8) 1 calc R U P A 2
H1BB H 1.0926 0.6139 0.3036 0.115 Uiso 0.118(8) 1 calc R U P A 2
H1BC H 1.0250 0.6178 0.3284 0.115 Uiso 0.118(8) 1 calc R U P A 2
C104 C 1.0592(4) 0.4663(3) 0.46173(10) 0.1017(17) Uani 1 1 d . . . . .
H10F H 1.1002 0.4574 0.4466 0.153 Uiso 1 1 calc R U . . .
H10G H 1.0976 0.5067 0.4747 0.153 Uiso 1 1 calc R U . . .
H10H H 0.9919 0.4947 0.4557 0.153 Uiso 1 1 calc R U . . .
C106 C 0.4461(8) -0.1205(5) 0.40626(14) 0.0441(17) Uani 0.544(12) 1 d . U P B 1
H106 H 0.4495 -0.1821 0.4000 0.053 Uiso 0.544(12) 1 calc R U P B 1
Cl1 Cl 0.84190(5) 0.39635(5) 0.38116(2) 0.03100(16) Uani 1 1 d . . . . .
O2 O 0.74103(15) 0.43910(14) 0.37737(5) 0.0518(6) Uani 1 1 d . . . . .
O3 O 0.85373(16) 0.33511(15) 0.35950(4) 0.0477(6) Uani 1 1 d . . . . .
O5 O 0.8522(2) 0.34405(17) 0.40476(4) 0.0655(7) Uani 1 1 d . . . . .
O6 O 0.91917(17) 0.46695(16) 0.38190(6) 0.0727(8) Uani 1 1 d . . . . .
O8 O 1.0175(2) 0.3428(2) 0.22873(6) 0.0811(8) Uani 1 1 d . . . . .
H8 H 0.9812 0.3603 0.2407 0.122 Uiso 1 1 calc R U . . .
C105 C 0.9585(4) 0.2835(3) 0.21165(8) 0.0803(13) Uani 1 1 d . . . . .
H10I H 1.0015 0.2617 0.1980 0.120 Uiso 1 1 calc R U . . .
H10J H 0.8974 0.3165 0.2034 0.120 Uiso 1 1 calc R U . . .
H10K H 0.9353 0.2305 0.2216 0.120 Uiso 1 1 calc R U . . .
C98A C 0.1919(5) 0.3410(4) 0.37845(19) 0.0461(17) Uani 0.545(13) 1 d G U P B 2
H98A H 0.1793 0.4004 0.3709 0.055 Uiso 0.545(13) 1 calc R U P B 2
C93A C 0.1232(5) 0.3046(5) 0.39527(16) 0.0445(19) Uani 0.545(13) 1 d G U P B 2
H93A H 0.0637 0.3390 0.3992 0.053 Uiso 0.545(13) 1 calc R U P B 2
C94A C 0.1417(6) 0.2177(6) 0.40633(13) 0.0462(17) Uani 0.545(13) 1 d G U P B 2
H94A H 0.0947 0.1928 0.4178 0.055 Uiso 0.545(13) 1 calc R U P B 2
C95A C 0.2288(7) 0.1673(5) 0.40058(17) 0.0366(16) Uani 0.545(13) 1 d G U P B 2
H95A H 0.2414 0.1079 0.4081 0.044 Uiso 0.545(13) 1 calc R U P B 2
C96A C 0.2975(6) 0.2037(5) 0.38376(16) 0.0279(16) Uani 0.545(13) 1 d G U P B 2
C97A C 0.2790(5) 0.2906(5) 0.37270(17) 0.0373(16) Uani 0.545(13) 1 d G U P B 2
H97A H 0.3260 0.3155 0.3612 0.045 Uiso 0.545(13) 1 calc R U P B 2
C16A C 0.4123(13) 0.0417(6) 0.3969(2) 0.027(2) Uani 0.456(12) 1 d G U P B 2
C48A C 0.4422(16) 0.0646(6) 0.4230(3) 0.032(2) Uani 0.456(12) 1 d G U P B 2
H48A H 0.4603 0.1265 0.4276 0.038 Uiso 0.456(12) 1 calc R U P B 2
C55A C 0.4455(12) -0.0031(8) 0.4424(2) 0.039(2) Uani 0.456(12) 1 d G U P B 2
H55A H 0.4659 0.0126 0.4603 0.047 Uiso 0.456(12) 1 calc R U P B 2
C99A C 0.4190(8) -0.0937(7) 0.43572(14) 0.044(2) Uani 0.456(12) 1 d G U P B 2
H99A H 0.4213 -0.1399 0.4490 0.053 Uiso 0.456(12) 1 calc R U P B 2
C1C C 0.3892(9) -0.1165(5) 0.40962(15) 0.0459(19) Uani 0.456(12) 1 d G U P B 2
H1C H 0.3710 -0.1785 0.4050 0.055 Uiso 0.456(12) 1 calc R U P B 2
C85A C 0.3858(9) -0.0488(6) 0.39023(15) 0.0368(19) Uani 0.456(12) 1 d G U P B 2
H85A H 0.3654 -0.0645 0.3724 0.044 Uiso 0.456(12) 1 calc R U P B 2
C1D C 1.0246(4) 0.5080(4) 0.31053(11) 0.0677(17) Uani 0.882(8) 1 d D U P A 1
H1DA H 1.0102 0.5430 0.2939 0.081 Uiso 0.882(8) 1 calc R U P A 1
H1DB H 1.0887 0.4710 0.3092 0.081 Uiso 0.882(8) 1 calc R U P A 1
C1E C 1.0430(4) 0.5740(3) 0.33274(11) 0.0753(17) Uani 0.882(8) 1 d D U P A 1
H1EA H 1.1058 0.6105 0.3305 0.113 Uiso 0.882(8) 1 calc R U P A 1
H1EB H 1.0528 0.5397 0.3494 0.113 Uiso 0.882(8) 1 calc R U P A 1
H1EC H 0.9826 0.6152 0.3330 0.113 Uiso 0.882(8) 1 calc R U P A 1
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'
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'
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'
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
C6 Cu1 C1 104.79(10) . . ?
C6 Cu1 C2 104.18(9) . . ?
C1 Cu1 C2 102.88(9) . . ?
C6 Cu1 P2 118.59(7) . . ?
C1 Cu1 P2 115.92(7) . . ?
C2 Cu1 P2 108.79(7) . . ?
C6 Cu1 Cu4 53.07(7) . . ?
C1 Cu1 Cu4 128.61(7) . . ?
C2 Cu1 Cu4 54.40(7) . . ?
P2 Cu1 Cu4 115.15(2) . . ?
C6 Cu1 Cu2 131.36(7) . . ?
C1 Cu1 Cu2 54.65(6) . . ?
C2 Cu1 Cu2 52.50(7) . . ?
P2 Cu1 Cu2 109.77(2) . . ?
Cu4 Cu1 Cu2 102.158(14) . . ?
C6 Cu1 Cu3 54.84(7) . . ?
C1 Cu1 Cu3 51.88(6) . . ?
C2 Cu1 Cu3 124.56(7) . . ?
P2 Cu1 Cu3 126.50(2) . . ?
Cu4 Cu1 Cu3 99.855(14) . . ?
Cu2 Cu1 Cu3 100.060(14) . . ?
C2 Cu2 C1 103.49(9) . . ?
C2 Cu2 C7 137.27(9) . . ?
C1 Cu2 C7 33.79(9) . . ?
C2 Cu2 P1 105.80(7) . . ?
C1 Cu2 P1 150.64(7) . . ?
C7 Cu2 P1 116.87(7) . . ?
C2 Cu2 Cu1 54.40(7) . . ?
C1 Cu2 Cu1 53.41(7) . . ?
C7 Cu2 Cu1 85.41(7) . . ?
P1 Cu2 Cu1 153.17(2) . . ?
C1 Cu3 C6 104.17(9) . . ?
C1 Cu3 C9 137.04(9) . . ?
C6 Cu3 C9 33.41(9) . . ?
C1 Cu3 P4 110.90(7) . . ?
C6 Cu3 P4 142.24(7) . . ?
C9 Cu3 P4 109.38(7) . . ?
C1 Cu3 Cu1 53.89(7) . . ?
C6 Cu3 Cu1 52.19(7) . . ?
C9 Cu3 Cu1 83.44(7) . . ?
P4 Cu3 Cu1 150.46(2) . . ?
C6 Cu4 C2 103.95(10) . . ?
C6 Cu4 C21 137.61(10) . . ?
C2 Cu4 C21 33.74(9) . . ?
C6 Cu4 P3 104.66(7) . . ?
C2 Cu4 P3 150.87(7) . . ?
C21 Cu4 P3 117.68(7) . . ?
C6 Cu4 Cu1 53.21(7) . . ?
C2 Cu4 Cu1 54.02(7) . . ?
C21 Cu4 Cu1 86.76(7) . . ?
P3 Cu4 Cu1 148.49(2) . . ?
C11 P1 C44 103.89(12) . . ?
C11 P1 C15 105.18(12) . . ?
C44 P1 C15 102.15(12) . . ?
C11 P1 Cu2 109.64(9) . . ?
C44 P1 Cu2 121.60(9) . . ?
C15 P1 Cu2 112.88(8) . . ?
C16A P2 C17 102.4(4) . . ?
C17 P2 C16 103.8(4) . . ?
C17 P2 C96 98.6(4) . . ?
C16 P2 C96 109.3(5) . . ?
C16A P2 C96A 100.9(6) . . ?
C17 P2 C96A 102.3(3) . . ?
C16A P2 Cu1 114.2(5) . . ?
C17 P2 Cu1 121.85(9) . . ?
C16 P2 Cu1 110.7(4) . . ?
C96 P2 Cu1 111.5(3) . . ?
C96A P2 Cu1 112.5(3) . . ?
C14 P3 C41 103.63(12) . . ?
C14 P3 C13 104.27(12) . . ?
C41 P3 C13 102.03(12) . . ?
C14 P3 Cu4 111.48(8) . . ?
C41 P3 Cu4 120.49(9) . . ?
C13 P3 Cu4 113.25(9) . . ?
C36 P4 C28 103.01(13) . . ?
C36 P4 C23 107.90(10) . . ?
C28 P4 C23 99.23(10) . . ?
C36 P4 Cu3 103.10(8) . . ?
C28 P4 Cu3 120.11(9) . . ?
C23 P4 Cu3 121.79(6) . . ?
C39 N1 C8 127.8(2) . . ?
C39 N1 H1 116.7(18) . . ?
C8 N1 H1 115.2(18) . . ?
C31 N2 C5 127.8(2) . . ?
C31 N2 H2 116.1 . . ?
C5 N2 H2 116.1 . . ?
C60 N3 C30 127.6(2) . . ?
C60 N3 H3 116.2 . . ?
C30 N3 H3 116.2 . . ?
C31 N4 C1D 120.8(3) . . ?
C31 N4 C1A 131(2) . . ?
C31 N4 H4B 114.7 . . ?
C1A N4 H4B 114.7 . . ?
C31 N4 H4A 119.6 . . ?
C1D N4 H4A 119.6 . . ?
C39 N5 C100 121.7(3) . . ?
C39 N5 H5 119.2 . . ?
C100 N5 H5 119.2 . . ?
C60 N6 C90 122.3(3) . . ?
C60 N6 H6 118.9 . . ?
C90 N6 H6 118.9 . . ?
C7 C1 Cu3 146.0(2) . . ?
C7 C1 Cu1 139.7(2) . . ?
Cu3 C1 Cu1 74.23(8) . . ?
C7 C1 Cu2 73.82(16) . . ?
Cu3 C1 Cu2 132.38(12) . . ?
Cu1 C1 Cu2 71.94(8) . . ?
C21 C2 Cu2 143.9(2) . . ?
C21 C2 Cu1 143.0(2) . . ?
Cu2 C2 Cu1 73.09(8) . . ?
C21 C2 Cu4 74.91(16) . . ?
Cu2 C2 Cu4 134.67(12) . . ?
Cu1 C2 Cu4 71.58(7) . . ?
C10 C3 C8 119.5(2) . . ?
C10 C3 C7 119.3(2) . . ?
C8 C3 C7 121.1(2) . . ?
C18 C4 C5 118.9(2) . . ?
C18 C4 C9 119.2(2) . . ?
C5 C4 C9 121.8(2) . . ?
N2 C5 C20 123.8(2) . . ?
N2 C5 C4 117.4(2) . . ?
C20 C5 C4 118.9(2) . . ?
C9 C6 Cu4 145.4(2) . . ?
C9 C6 Cu1 140.9(2) . . ?
Cu4 C6 Cu1 73.72(8) . . ?
C9 C6 Cu3 75.94(16) . . ?
Cu4 C6 Cu3 130.10(12) . . ?
Cu1 C6 Cu3 72.96(8) . . ?
C1 C7 C3 161.2(3) . . ?
C1 C7 Cu2 72.39(16) . . ?
C3 C7 Cu2 126.16(17) . . ?
C19 C8 N1 123.6(2) . . ?
C19 C8 C3 118.9(2) . . ?
N1 C8 C3 117.4(2) . . ?
C6 C9 C4 161.2(3) . . ?
C6 C9 Cu3 70.65(16) . . ?
C4 C9 Cu3 127.64(18) . . ?
C45 C10 C3 120.7(3) . . ?
C45 C10 H10 119.6 . . ?
C3 C10 H10 119.6 . . ?
C34 C11 C47 119.1(3) . . ?
C34 C11 P1 117.7(2) . . ?
C47 C11 P1 123.1(2) . . ?
C35 C12 C15 120.8(3) . . ?
C35 C12 H12 119.6 . . ?
C15 C12 H12 119.6 . . ?
C62 C13 C58 118.6(3) . . ?
C62 C13 P3 120.0(2) . . ?
C58 C13 P3 121.4(2) . . ?
C33 C14 C57 118.4(3) . . ?
C33 C14 P3 123.2(2) . . ?
C57 C14 P3 118.4(2) . . ?
C70 C15 C12 117.5(3) . . ?
C70 C15 P1 123.6(2) . . ?
C12 C15 P1 118.8(2) . . ?
C48 C16 C85 116.9(5) . . ?
C48 C16 P2 122.2(7) . . ?
C85 C16 P2 120.2(7) . . ?
C32 C17 C42 118.7(2) . . ?
C32 C17 P2 119.8(2) . . ?
C42 C17 P2 121.5(2) . . ?
C52 C18 C4 121.7(3) . . ?
C52 C18 H18 119.2 . . ?
C4 C18 H18 119.2 . . ?
C46 C19 C8 120.4(3) . . ?
C46 C19 H19 119.8 . . ?
C8 C19 H19 119.8 . . ?
C56 C20 C5 120.4(3) . . ?
C56 C20 H20 119.8 . . ?
C5 C20 H20 119.8 . . ?
C2 C21 C37 160.2(2) . . ?
C2 C21 Cu4 71.35(15) . . ?
C37 C21 Cu4 128.27(17) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 P4 124.13(10) . . ?
C22 C23 P4 115.75(10) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C59 C28 C65 119.0(3) . . ?
C59 C28 P4 120.3(2) . . ?
C65 C28 P4 120.6(2) . . ?
C49 C29 C37 121.4(3) . . ?
C49 C29 H29 119.3 . . ?
C37 C29 H29 119.3 . . ?
C63 C30 N3 122.8(3) . . ?
C63 C30 C37 119.2(3) . . ?
N3 C30 C37 117.9(2) . . ?
O1 C31 N4 122.4(3) . . ?
O1 C31 N2 123.8(3) . . ?
N4 C31 N2 113.9(2) . . ?
C17 C32 C54 119.9(3) . . ?
C17 C32 H32 120.0 . . ?
C54 C32 H32 120.0 . . ?
C14 C33 C66 120.3(3) . . ?
C14 C33 H33 119.9 . . ?
C66 C33 H33 119.9 . . ?
C64 C34 C11 120.8(3) . . ?
C64 C34 H34 119.6 . . ?
C11 C34 H34 119.6 . . ?
C38 C35 C12 120.7(3) . . ?
C38 C35 H35 119.7 . . ?
C12 C35 H35 119.7 . . ?
C50 C36 C40 118.6(3) . . ?
C50 C36 P4 122.4(2) . . ?
C40 C36 P4 118.8(2) . . ?
C29 C37 C30 118.7(2) . . ?
C29 C37 C21 119.3(2) . . ?
C30 C37 C21 122.0(2) . . ?
C35 C38 C86 119.5(3) . . ?
C35 C38 H38 120.3 . . ?
C86 C38 H38 120.3 . . ?
O4 C39 N5 122.6(3) . . ?
O4 C39 N1 123.4(3) . . ?
N5 C39 N1 113.9(2) . . ?
C89 C40 C36 120.7(3) . . ?
C89 C40 H40 119.7 . . ?
C36 C40 H40 119.7 . . ?
C72 C41 C61 118.5(3) . . ?
C72 C41 P3 118.0(2) . . ?
C61 C41 P3 123.4(2) . . ?
C43 C42 C17 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C17 C42 H42 119.5 . . ?
C51 C43 C42 120.0(3) . . ?
C51 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C67 C44 C76 118.7(3) . . ?
C67 C44 P1 122.9(2) . . ?
C76 C44 P1 118.4(2) . . ?
C46 C45 C10 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C10 C45 H45 120.2 . . ?
C45 C46 C19 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C19 C46 H46 119.5 . . ?
C11 C47 C78 119.8(3) . . ?
C11 C47 H47 120.1 . . ?
C78 C47 H47 120.1 . . ?
C55 C48 C16 122.7(5) . . ?
C55 C48 H48 118.7 . . ?
C16 C48 H48 118.7 . . ?
C71 C49 C29 119.0(3) . . ?
C71 C49 H49 120.5 . . ?
C29 C49 H49 120.5 . . ?
C36 C50 C53 120.4(3) . . ?
C36 C50 H50 119.8 . . ?
C53 C50 H50 119.8 . . ?
C43 C51 C54 119.7(3) . . ?
C43 C51 H51 120.1 . . ?
C54 C51 H51 120.1 . . ?
C56 C52 C18 118.8(3) . . ?
C56 C52 H52 120.6 . . ?
C18 C52 H52 120.6 . . ?
C88 C53 C50 120.1(3) . . ?
C88 C53 H53 120.0 . . ?
C50 C53 H53 120.0 . . ?
C51 C54 C32 120.7(3) . . ?
C51 C54 H54 119.6 . . ?
C32 C54 H54 119.6 . . ?
C99 C55 C48 118.9(6) . . ?
C99 C55 H55 120.5 . . ?
C48 C55 H55 120.5 . . ?
C52 C56 C20 121.3(3) . . ?
C52 C56 H56 119.4 . . ?
C20 C56 H56 119.4 . . ?
C84 C57 C14 120.9(3) . . ?
C84 C57 H57 119.5 . . ?
C14 C57 H57 119.5 . . ?
C73 C58 C13 120.5(3) . . ?
C73 C58 H58 119.8 . . ?
C13 C58 H58 119.8 . . ?
C28 C59 C69 120.4(3) . . ?
C28 C59 H59 119.8 . . ?
C69 C59 H59 119.8 . . ?
O7 C60 N6 122.8(3) . . ?
O7 C60 N3 123.5(3) . . ?
N6 C60 N3 113.7(3) . . ?
C82 C61 C41 120.9(3) . . ?
C82 C61 H61 119.6 . . ?
C41 C61 H61 119.6 . . ?
C13 C62 C81 120.3(3) . . ?
C13 C62 H62 119.8 . . ?
C81 C62 H62 119.8 . . ?
C71 C63 C30 120.5(3) . . ?
C71 C63 H63 119.8 . . ?
C30 C63 H63 119.8 . . ?
C80 C64 C34 119.6(3) . . ?
C80 C64 H64 120.2 . . ?
C34 C64 H64 120.2 . . ?
C75 C65 C28 120.1(3) . . ?
C75 C65 H65 120.0 . . ?
C28 C65 H65 120.0 . . ?
C87 C66 C33 120.3(3) . . ?
C87 C66 H66 119.8 . . ?
C33 C66 H66 119.8 . . ?
C44 C67 C92 120.1(3) . . ?
C44 C67 H67 119.9 . . ?
C92 C67 H67 119.9 . . ?
C77 C68 C72 120.0(3) . . ?
C77 C68 H68 120.0 . . ?
C72 C68 H68 120.0 . . ?
C74 C69 C59 120.0(3) . . ?
C74 C69 H69 120.0 . . ?
C59 C69 H69 120.0 . . ?
C15 C70 C86 121.3(3) . . ?
C15 C70 H70 119.4 . . ?
C86 C70 H70 119.4 . . ?
C63 C71 C49 121.2(3) . . ?
C63 C71 H71 119.4 . . ?
C49 C71 H71 119.4 . . ?
C68 C72 C41 120.5(3) . . ?
C68 C72 H72 119.8 . . ?
C41 C72 H72 119.8 . . ?
C79 C73 C58 120.5(3) . . ?
C79 C73 H73 119.7 . . ?
C58 C73 H73 119.7 . . ?
C75 C74 C69 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C74 C75 C65 120.6(3) . . ?
C74 C75 H75 119.7 . . ?
C65 C75 H75 119.7 . . ?
C83 C76 C44 120.7(3) . . ?
C83 C76 H76 119.7 . . ?
C44 C76 H76 119.7 . . ?
C82 C77 C68 120.1(3) . . ?
C82 C77 H77 119.9 . . ?
C68 C77 H77 119.9 . . ?
C80 C78 C47 120.1(3) . . ?
C80 C78 H78 120.0 . . ?
C47 C78 H78 120.0 . . ?
C73 C79 C81 119.6(3) . . ?
C73 C79 H79 120.2 . . ?
C81 C79 H79 120.2 . . ?
C78 C80 C64 120.5(3) . . ?
C78 C80 H80 119.8 . . ?
C64 C80 H80 119.8 . . ?
C79 C81 C62 120.5(3) . . ?
C79 C81 H81 119.7 . . ?
C62 C81 H81 119.7 . . ?
C77 C82 C61 120.0(3) . . ?
C77 C82 H82 120.0 . . ?
C61 C82 H82 120.0 . . ?
C91 C83 C76 119.4(3) . . ?
C91 C83 H83 120.3 . . ?
C76 C83 H83 120.3 . . ?
C87 C84 C57 119.9(3) . . ?
C87 C84 H84 120.0 . . ?
C57 C84 H84 120.0 . . ?
C106 C85 C16 120.4(6) . . ?
C106 C85 H85 119.8 . . ?
C16 C85 H85 119.8 . . ?
C38 C86 C70 120.2(3) . . ?
C38 C86 H86 119.9 . . ?
C70 C86 H86 119.9 . . ?
C66 C87 C84 120.2(3) . . ?
C66 C87 H87 119.9 . . ?
C84 C87 H87 119.9 . . ?
C53 C88 C89 120.2(3) . . ?
C53 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C40 119.9(3) . . ?
C88 C89 H89 120.1 . . ?
C40 C89 H89 120.1 . . ?
N6 C90 C102 112.7(3) . . ?
N6 C90 H90A 109.1 . . ?
C102 C90 H90A 109.1 . . ?
N6 C90 H90B 109.1 . . ?
C102 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C92 C91 C83 121.1(3) . . ?
C92 C91 H91 119.4 . . ?
C83 C91 H91 119.4 . . ?
C91 C92 C67 119.9(4) . . ?
C91 C92 H92 120.0 . . ?
C67 C92 H92 120.0 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 H93 120.0 . . ?
C98 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C97 120.0 . . ?
C95 C96 P2 126.4(5) . . ?
C97 C96 P2 113.6(5) . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98 120.0 . . ?
C93 C98 H98 120.0 . . ?
C106 C99 C55 120.1(6) . . ?
C106 C99 H99 120.0 . . ?
C55 C99 H99 120.0 . . ?
C104 C100 N5 113.9(3) . . ?
C104 C100 H10A 108.8 . . ?
N5 C100 H10A 108.8 . . ?
C104 C100 H10B 108.8 . . ?
N5 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
C1B C1A N4 98(3) . . ?
C1B C1A H1AA 112.1 . . ?
N4 C1A H1AA 112.1 . . ?
C1B C1A H1AB 112.1 . . ?
N4 C1A H1AB 112.1 . . ?
H1AA C1A H1AB 109.8 . . ?
C90 C102 H10C 109.5 . . ?
C90 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C90 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C100 C104 H10F 109.5 . . ?
C100 C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C100 C104 H10H 109.5 . . ?
H10F C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C99 C106 C85 120.7(6) . . ?
C99 C106 H106 119.6 . . ?
C85 C106 H106 119.6 . . ?
O5 Cl1 O6 110.58(17) . . ?
O5 Cl1 O2 110.96(15) . . ?
O6 Cl1 O2 108.21(14) . . ?
O5 Cl1 O3 108.33(14) . . ?
O6 Cl1 O3 109.93(15) . . ?
O2 Cl1 O3 108.80(13) . . ?
C105 O8 H8 109.5 . . ?
O8 C105 H10I 109.5 . . ?
O8 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
O8 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C93A C98A C97A 120.0 . . ?
C93A C98A H98A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C94A C93A C98A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C98A C93A H93A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C95A C96A P2 121.7(4) . . ?
C97A C96A P2 118.1(4) . . ?
C96A C97A C98A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C48A C16A C85A 120.0 . . ?
C48A C16A P2 115.8(7) . . ?
C85A C16A P2 124.1(7) . . ?
C55A C48A C16A 120.0 . . ?
C55A C48A H48A 120.0 . . ?
C16A C48A H48A 120.0 . . ?
C99A C55A C48A 120.0 . . ?
C99A C55A H55A 120.0 . . ?
C48A C55A H55A 120.0 . . ?
C1C C99A C55A 120.0 . . ?
C1C C99A H99A 120.0 . . ?
C55A C99A H99A 120.0 . . ?
C85A C1C C99A 120.0 . . ?
C85A C1C H1C 120.0 . . ?
C99A C1C H1C 120.0 . . ?
C1C C85A C16A 120.0 . . ?
C1C C85A H85A 120.0 . . ?
C16A C85A H85A 120.0 . . ?
N4 C1D C1E 112.3(4) . . ?
N4 C1D H1DA 109.1 . . ?
C1E C1D H1DA 109.1 . . ?
N4 C1D H1DB 109.1 . . ?
C1E C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
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 C6 2.052(2) . ?
Cu1 C1 2.085(2) . ?
Cu1 C2 2.098(2) . ?
Cu1 P2 2.2571(7) . ?
Cu1 Cu4 2.4597(4) . ?
Cu1 Cu2 2.4685(4) . ?
Cu1 Cu3 2.4832(4) . ?
Cu2 C2 2.047(2) . ?
Cu2 C1 2.118(2) . ?
Cu2 C7 2.134(2) . ?
Cu2 P1 2.2485(7) . ?
Cu3 C1 2.030(2) . ?
Cu3 C6 2.123(2) . ?
Cu3 C9 2.183(2) . ?
Cu3 P4 2.2401(7) . ?
Cu4 C6 2.048(3) . ?
Cu4 C2 2.108(2) . ?
Cu4 C21 2.148(2) . ?
Cu4 P3 2.2367(7) . ?
P1 C11 1.821(3) . ?
P1 C44 1.828(3) . ?
P1 C15 1.830(3) . ?
P2 C16A 1.816(8) . ?
P2 C17 1.825(3) . ?
P2 C16 1.833(8) . ?
P2 C96 1.834(7) . ?
P2 C96A 1.839(5) . ?
P3 C14 1.818(3) . ?
P3 C41 1.831(3) . ?
P3 C13 1.832(3) . ?
P4 C36 1.824(3) . ?
P4 C28 1.829(3) . ?
P4 C23 1.8321(13) . ?
O1 C31 1.225(3) . ?
O4 C39 1.214(3) . ?
O7 C60 1.216(4) . ?
N1 C39 1.385(4) . ?
N1 C8 1.404(3) . ?
N1 H1 0.78(2) . ?
N2 C31 1.381(3) . ?
N2 C5 1.392(3) . ?
N2 H2 0.8800 . ?
N3 C60 1.392(4) . ?
N3 C30 1.401(3) . ?
N3 H3 0.8800 . ?
N4 C31 1.344(4) . ?
N4 C1D 1.446(5) . ?
N4 C1A 1.65(5) . ?
N4 H4B 0.8800 . ?
N4 H4A 0.8800 . ?
N5 C39 1.346(4) . ?
N5 C100 1.446(4) . ?
N5 H5 0.8800 . ?
N6 C60 1.343(4) . ?
N6 C90 1.454(4) . ?
N6 H6 0.8800 . ?
C1 C7 1.236(3) . ?
C2 C21 1.236(3) . ?
C3 C10 1.398(4) . ?
C3 C8 1.417(4) . ?
C3 C7 1.452(3) . ?
C4 C18 1.394(4) . ?
C4 C5 1.408(4) . ?
C4 C9 1.444(3) . ?
C5 C20 1.395(4) . ?
C6 C9 1.239(3) . ?
C8 C19 1.392(4) . ?
C10 C45 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C34 1.383(4) . ?
C11 C47 1.384(4) . ?
C12 C35 1.386(4) . ?
C12 C15 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C62 1.380(4) . ?
C13 C58 1.389(4) . ?
C14 C33 1.382(4) . ?
C14 C57 1.392(4) . ?
C15 C70 1.379(4) . ?
C16 C48 1.377(7) . ?
C16 C85 1.383(8) . ?
C17 C32 1.383(4) . ?
C17 C42 1.394(4) . ?
C18 C52 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C46 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C56 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C37 1.448(3) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C59 1.373(4) . ?
C28 C65 1.396(4) . ?
C29 C49 1.386(4) . ?
C29 C37 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C63 1.396(4) . ?
C30 C37 1.407(4) . ?
C32 C54 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C66 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C64 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C38 1.361(4) . ?
C35 H35 0.9500 . ?
C36 C50 1.385(4) . ?
C36 C40 1.391(4) . ?
C38 C86 1.368(4) . ?
C38 H38 0.9500 . ?
C40 C89 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C72 1.386(4) . ?
C41 C61 1.393(4) . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C51 1.371(4) . ?
C43 H43 0.9500 . ?
C44 C67 1.381(4) . ?
C44 C76 1.393(4) . ?
C45 C46 1.382(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C78 1.392(4) . ?
C47 H47 0.9500 . ?
C48 C55 1.371(8) . ?
C48 H48 0.9500 . ?
C49 C71 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C53 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C54 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C56 1.373(4) . ?
C52 H52 0.9500 . ?
C53 C88 1.368(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C99 1.363(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C84 1.386(4) . ?
C57 H57 0.9500 . ?
C58 C73 1.379(4) . ?
C58 H58 0.9500 . ?
C59 C69 1.392(4) . ?
C59 H59 0.9500 . ?
C61 C82 1.376(4) . ?
C61 H61 0.9500 . ?
C62 C81 1.386(4) . ?
C62 H62 0.9500 . ?
C63 C71 1.373(4) . ?
C63 H63 0.9500 . ?
C64 C80 1.372(5) . ?
C64 H64 0.9500 . ?
C65 C75 1.381(4) . ?
C65 H65 0.9500 . ?
C66 C87 1.368(5) . ?
C66 H66 0.9500 . ?
C67 C92 1.395(4) . ?
C67 H67 0.9500 . ?
C68 C77 1.378(5) . ?
C68 C72 1.385(4) . ?
C68 H68 0.9500 . ?
C69 C74 1.377(5) . ?
C69 H69 0.9500 . ?
C70 C86 1.387(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C79 1.368(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.365(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C83 1.388(4) . ?
C76 H76 0.9500 . ?
C77 C82 1.375(5) . ?
C77 H77 0.9500 . ?
C78 C80 1.372(5) . ?
C78 H78 0.9500 . ?
C79 C81 1.369(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C91 1.366(5) . ?
C83 H83 0.9500 . ?
C84 C87 1.370(5) . ?
C84 H84 0.9500 . ?
C85 C106 1.381(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.378(5) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C102 1.500(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.362(5) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C106 1.359(8) . ?
C99 H99 0.9500 . ?
C100 C104 1.435(5) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C1A C1B 1.487(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C106 H106 0.9500 . ?
Cl1 O5 1.417(2) . ?
Cl1 O6 1.423(2) . ?
Cl1 O2 1.432(2) . ?
Cl1 O3 1.435(2) . ?
O8 C105 1.395(5) . ?
O8 H8 0.8400 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C98A C93A 1.3900 . ?
C98A C97A 1.3900 . ?
C98A H98A 0.9500 . ?
C93A C94A 1.3900 . ?
C93A H93A 0.9500 . ?
C94A C95A 1.3900 . ?
C94A H94A 0.9500 . ?
C95A C96A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A C97A 1.3900 . ?
C97A H97A 0.9500 . ?
C16A C48A 1.3900 . ?
C16A C85A 1.3900 . ?
C48A C55A 1.3900 . ?
C48A H48A 0.9500 . ?
C55A C99A 1.3900 . ?
C55A H55A 0.9500 . ?
C99A C1C 1.3900 . ?
C99A H99A 0.9500 . ?
C1C C85A 1.3900 . ?
C1C H1C 0.9500 . ?
C85A H85A 0.9500 . ?
C1D C1E 1.483(7) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
