#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:32:24 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133249.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_7133249
loop_
_publ_author_name
'Teng, Qian'
'Gao, Ran'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Cu₁₂-cluster-based metal-organic framework as a metastable
 intermediate in the formation of a layered copper phosphonate.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7765
_journal_page_last               7768
_journal_paper_doi               10.1039/d4cc00550c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C144 H290 Cu48 N16 O189 P16 S20 [+ 70 H2 O]'
_chemical_formula_sum            'C144 H290 Cu48 N16 O189 P16 S20'
_chemical_formula_weight         9456.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.3485(10)
_cell_length_b                   19.7547(5)
_cell_length_c                   32.5262(9)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.292
_cell_volume                     19180.9(9)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            72284
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.742
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             9460
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1919
_refine_ls_number_reflns         33275
_refine_ls_number_restraints     765
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+70.6630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                29887
_reflns_number_total             33275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00550c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133249--7133250.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7133249
_shelx_shelxl_version_number     2018/3
_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   0.481
_shelx_estimated_absorpt_t_max   0.599
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.75905(4) 0.52623(5) 0.82497(3) 0.0232(2) Uani 1 1 d . . . . .
Cu2 Cu 0.76010(4) 0.68082(5) 0.83033(4) 0.0255(2) Uani 1 1 d . . . . .
Cu3 Cu 0.85011(3) 0.59698(6) 0.85214(3) 0.0249(2) Uani 1 1 d . . . . .
Cu4 Cu 0.73851(4) 0.44270(5) 0.90441(3) 0.0227(2) Uani 1 1 d . . . . .
Cu5 Cu 0.80873(3) 0.43718(5) 1.00157(3) 0.0197(2) Uani 1 1 d . . . . .
Cu6 Cu 0.72481(3) 0.51710(5) 0.98445(4) 0.0223(2) Uani 1 1 d . . . . .
Cu7 Cu 0.73716(4) 0.76085(5) 0.90879(4) 0.0227(2) Uani 1 1 d . . . . .
Cu8 Cu 0.72996(3) 0.68398(5) 0.98937(4) 0.0212(2) Uani 1 1 d . . . . .
Cu9 Cu 0.81483(3) 0.77056(5) 1.00080(4) 0.0208(2) Uani 1 1 d . . . . .
Cu10 Cu 0.92490(3) 0.58989(5) 0.95679(3) 0.0220(2) Uani 1 1 d . . . . .
Cu11 Cu 0.90414(3) 0.51924(5) 1.03127(4) 0.0241(2) Uani 1 1 d . . . . .
Cu12 Cu 0.91079(4) 0.68111(5) 1.02840(4) 0.0243(2) Uani 1 1 d . . . . .
Cu13 Cu 0.74525(4) 0.54016(6) 0.67866(4) 0.0333(3) Uani 1 1 d . . . . .
Cu14 Cu 0.65592(5) 0.46545(7) 0.65514(4) 0.0432(3) Uani 1 1 d . . . . .
Cu15 Cu 0.74784(4) 0.38515(6) 0.67627(4) 0.0352(3) Uani 1 1 d . . . . .
Cu16 Cu 0.76273(4) 0.61925(6) 0.59654(4) 0.0373(3) Uani 1 1 d . . . . .
Cu17 Cu 0.69038(5) 0.62340(7) 0.50152(4) 0.0423(3) Uani 1 1 d . . . . .
Cu18 Cu 0.77481(4) 0.54602(6) 0.51568(4) 0.0364(3) Uani 1 1 d . . . . .
Cu19 Cu 0.57759(5) 0.46797(9) 0.55189(5) 0.0545(4) Uani 1 1 d . . . . .
Cu20 Cu 0.59575(5) 0.53766(8) 0.47604(5) 0.0525(4) Uani 1 1 d . . . . .
Cu21 Cu 0.59226(5) 0.37662(9) 0.48088(5) 0.0550(4) Uani 1 1 d . . . . .
Cu22 Cu 0.76609(4) 0.30429(6) 0.59492(4) 0.0364(3) Uani 1 1 d . . . . .
Cu23 Cu 0.77260(5) 0.37927(7) 0.51253(5) 0.0399(3) Uani 1 1 d . . . . .
Cu24 Cu 0.68830(5) 0.29266(7) 0.50330(5) 0.0428(3) Uani 1 1 d . . . . .
P1 P 0.71009(7) 0.60499(11) 0.88618(7) 0.0207(4) Uani 1 1 d . . . . .
P2 P 0.84374(8) 0.48287(11) 0.91996(7) 0.0214(5) Uani 1 1 d . . . . .
P3 P 0.84822(7) 0.71733(10) 0.92743(8) 0.0203(4) Uani 1 1 d . . . . .
P4 P 0.81796(7) 0.59422(11) 1.03614(7) 0.0198(4) Uani 1 1 d . . . . .
P5 P 0.65778(11) 0.57789(15) 0.58434(10) 0.0443(7) Uani 1 1 d . . . . .
P6 P 0.79365(9) 0.45998(15) 0.61579(8) 0.0351(5) Uani 1 1 d . . . . .
P7 P 0.65814(9) 0.34308(15) 0.58106(10) 0.0409(7) Uani 1 1 d . . . . .
P8 P 0.68183(9) 0.46581(16) 0.46891(8) 0.0377(6) Uani 1 1 d . . . . .
S1 S 0.82102(9) 0.47554(13) 0.76730(8) 0.0388(6) Uani 1 1 d . . . . .
S2 S 0.68543(8) 0.59397(14) 0.73526(8) 0.0362(5) Uani 1 1 d . . . . .
S3 S 0.84638(8) 0.28603(11) 1.01006(9) 0.0318(5) Uani 1 1 d . U . . .
S4 S 0.77808(9) 0.91233(12) 0.92751(9) 0.0346(5) Uani 1 1 d . . . . .
S5 S 0.80666(10) 0.79581(12) 1.09284(8) 0.0410(6) Uani 1 1 d . . . . .
S8 S 0.65728(15) 0.7769(2) 0.49717(16) 0.0801(11) Uani 1 1 d . . . . .
S11 S 0.72619(11) 0.15086(15) 0.57699(10) 0.0479(7) Uani 1 1 d . . . . .
O1 O 0.73762(19) 0.6067(3) 0.85756(19) 0.0254(12) Uani 1 1 d . . . . .
O2 O 0.7152(2) 0.5391(3) 0.9110(2) 0.0263(14) Uani 1 1 d . . . . .
O3 O 0.7181(2) 0.6665(3) 0.9158(2) 0.0226(13) Uani 1 1 d . . . . .
O4 O 0.8241(2) 0.5230(3) 0.8770(2) 0.0257(13) Uani 1 1 d . . . . .
O5 O 0.80788(19) 0.4549(3) 0.93457(19) 0.0247(13) Uani 1 1 d . . . . .
O6 O 0.8794(2) 0.5209(3) 0.9570(2) 0.0289(14) Uani 1 1 d . . . . .
O7 O 0.8303(2) 0.6843(3) 0.8823(2) 0.0263(13) Uani 1 1 d . . . . .
O8 O 0.81192(18) 0.7465(3) 0.94120(19) 0.0194(12) Uani 1 1 d . . . . .
O9 O 0.88049(19) 0.6717(3) 0.9639(2) 0.0228(12) Uani 1 1 d . . . . .
O10 O 0.79116(19) 0.5322(3) 1.0106(2) 0.0212(13) Uani 1 1 d . . . . .
O11 O 0.7954(2) 0.6603(3) 1.0162(2) 0.0255(13) Uani 1 1 d . . . . .
O12 O 0.86664(19) 0.5908(3) 1.0415(2) 0.0274(13) Uani 1 1 d . . . . .
O13 O 0.6793(3) 0.5376(4) 0.6276(2) 0.0450(19) Uani 1 1 d . . . . .
O14 O 0.6919(3) 0.6062(5) 0.5680(2) 0.0491(19) Uani 1 1 d . . . . .
O15 O 0.6204(3) 0.5372(4) 0.5497(3) 0.049(2) Uani 1 1 d . . . . .
O16 O 0.7683(2) 0.4597(4) 0.6469(2) 0.0388(16) Uani 1 1 d . . . . .
O17 O 0.7886(3) 0.5248(4) 0.5901(2) 0.0459(19) Uani 1 1 d . . . . .
O18 O 0.7845(3) 0.3977(4) 0.5860(3) 0.0442(18) Uani 1 1 d . . . . .
O19 O 0.6781(2) 0.3782(4) 0.6248(3) 0.0437(18) Uani 1 1 d . . . . .
O20 O 0.6199(3) 0.3806(4) 0.5464(3) 0.0485(19) Uani 1 1 d . . . . .
O21 O 0.6932(2) 0.3220(4) 0.5628(2) 0.0443(18) Uani 1 1 d . . . . .
O22 O 0.7092(2) 0.5280(4) 0.4913(2) 0.0391(17) Uani 1 1 d . . . . .
O23 O 0.6359(2) 0.4652(4) 0.4700(2) 0.0488(18) Uani 1 1 d . . . . .
O24 O 0.7074(2) 0.4021(4) 0.4865(2) 0.0403(17) Uani 1 1 d . . . . .
O25 O 0.78703(19) 0.6046(3) 0.80983(18) 0.0258(12) Uani 1 1 d . . . . .
H25B H 0.783578 0.606855 0.782588 0.031 Uiso 1 1 d R U . . .
O26 O 0.7338(2) 0.4520(3) 0.8447(2) 0.0271(14) Uani 1 1 d . . . . .
H26B H 0.719659 0.421772 0.825948 0.033 Uiso 1 1 d R U . . .
O27 O 0.7287(2) 0.7476(3) 0.8481(2) 0.0300(14) Uani 1 1 d . . . . .
H27B H 0.710057 0.772653 0.828292 0.036 Uiso 1 1 d R U . . .
O28 O 0.9095(2) 0.5813(3) 0.89400(19) 0.0274(13) Uani 1 1 d . . . . .
H28C H 0.929677 0.570097 0.884583 0.033 Uiso 1 1 d R U . . .
O29 O 0.74403(19) 0.4335(3) 0.96617(19) 0.0201(12) Uani 1 1 d . . . . .
H29B H 0.731328 0.398436 0.970968 0.024 Uiso 1 1 d R U . . .
O30 O 0.8690(2) 0.4491(3) 1.0415(2) 0.0282(14) Uani 1 1 d . . . . .
H30D H 0.880273 0.423239 1.063956 0.034 Uiso 1 1 d R U . . .
O31 O 0.71186(19) 0.6006(3) 1.0059(2) 0.0269(12) Uani 1 1 d . . . . .
H31A H 0.697685 0.600607 1.023110 0.032 Uiso 1 1 d R U . . .
O32 O 0.74957(19) 0.7679(3) 0.9728(2) 0.0230(13) Uani 1 1 d . . . . .
H32B H 0.737323 0.802301 0.979040 0.028 Uiso 1 1 d R U . . .
O33 O 0.87911(19) 0.7653(3) 1.0280(2) 0.0279(14) Uani 1 1 d . . . . .
H33B H 0.887372 0.797965 1.046389 0.033 Uiso 1 1 d R U . . .
O34 O 0.93960(18) 0.5935(3) 1.02200(18) 0.0228(12) Uani 1 1 d . . . . .
H34B H 0.967449 0.591009 1.037923 0.027 Uiso 1 1 d R U . . .
O35 O 0.7191(2) 0.4608(4) 0.6956(2) 0.0377(16) Uani 1 1 d . . . . .
H35B H 0.723231 0.459573 0.722991 0.045 Uiso 1 1 d R U . . .
O36 O 0.7693(2) 0.6122(4) 0.6565(2) 0.0382(17) Uani 1 1 d . . . . .
H36B H 0.783912 0.642899 0.674560 0.046 Uiso 1 1 d R U . . .
O37 O 0.5953(3) 0.4783(5) 0.6142(3) 0.061(2) Uani 1 1 d . . . . .
H37C H 0.575676 0.489102 0.624423 0.073 Uiso 1 1 d R U . . .
O38 O 0.7784(2) 0.3166(3) 0.6572(2) 0.0357(15) Uani 1 1 d . . . . .
H38B H 0.797549 0.291454 0.676370 0.043 Uiso 1 1 d R U . . .
O39 O 0.7546(2) 0.6304(4) 0.5345(2) 0.0369(16) Uani 1 1 d . . . . .
H39D H 0.766311 0.666191 0.529138 0.044 Uiso 1 1 d R U . . .
O40 O 0.6294(3) 0.6108(4) 0.4657(3) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.616521 0.638149 0.444355 0.066 Uiso 1 1 d R U . . .
O41 O 0.7881(3) 0.4626(4) 0.4953(2) 0.0449(18) Uani 1 1 d . . . . .
H41B H 0.801686 0.462985 0.477530 0.054 Uiso 1 1 d R U . . .
O42 O 0.5629(2) 0.4626(5) 0.4874(3) 0.054(2) Uani 1 1 d . . . . .
H42B H 0.534901 0.463786 0.471772 0.065 Uiso 1 1 d R U . . .
O43 O 0.6251(3) 0.2965(5) 0.4786(3) 0.059(2) Uani 1 1 d . . . . .
H43B H 0.610549 0.261378 0.466016 0.070 Uiso 1 1 d R U . . .
O44 O 0.7545(2) 0.2945(4) 0.5311(2) 0.0373(16) Uani 1 1 d . . . . .
H44B H 0.766751 0.259804 0.525239 0.045 Uiso 1 1 d R U . . .
O45 O 0.7866(2) 0.4587(4) 0.7857(2) 0.0393(16) Uani 1 1 d . . . . .
O46 O 0.8056(3) 0.5358(4) 0.7378(2) 0.0401(17) Uani 1 1 d . . . . .
O47 O 0.8635(3) 0.4918(5) 0.8037(2) 0.055(2) Uani 1 1 d . . . . .
O48 O 0.8261(3) 0.4160(4) 0.7422(3) 0.062(3) Uani 1 1 d . . . . .
O49 O 0.7005(2) 0.5341(3) 0.7659(2) 0.0366(16) Uani 1 1 d . . . . .
O50 O 0.7186(3) 0.6102(4) 0.7158(2) 0.0434(17) Uani 1 1 d . . . . .
O51 O 0.6435(3) 0.5732(4) 0.6996(2) 0.0484(19) Uani 1 1 d . . . . .
O52 O 0.6805(3) 0.6525(4) 0.7598(3) 0.051(2) Uani 1 1 d . . . . .
O53 O 0.8099(2) 0.3371(3) 1.0011(2) 0.0305(13) Uani 1 1 d . U . . .
O54 O 0.8594(3) 0.2796(6) 0.9729(3) 0.077(3) Uani 1 1 d . U . . .
O55 O 0.8314(2) 0.2221(3) 1.0214(3) 0.0410(16) Uani 1 1 d . U . . .
O56 O 0.8849(2) 0.3063(4) 1.0501(3) 0.065(2) Uani 1 1 d . U . . .
O57 O 0.7415(2) 0.8631(3) 0.9064(2) 0.0376(16) Uani 1 1 d . . . . .
O58 O 0.8021(3) 0.9234(5) 0.8986(4) 0.077(3) Uani 1 1 d . . . . .
O59 O 0.8110(3) 0.8853(3) 0.9702(3) 0.052(2) Uani 1 1 d . . . . .
O60 O 0.7585(3) 0.9731(3) 0.9359(2) 0.0453(18) Uani 1 1 d . . . . .
O61 O 0.8101(2) 0.8195(3) 1.0515(2) 0.0305(14) Uani 1 1 d . . . . .
O62 O 0.7678(3) 0.7474(3) 1.0811(3) 0.057(2) Uani 1 1 d . . . . .
O63 O 0.8482(3) 0.7633(4) 1.1206(3) 0.067(3) Uani 1 1 d . . . . .
O64 O 0.7982(3) 0.8558(4) 1.1152(2) 0.056(2) Uani 1 1 d . . . . .
S6 S 1.000000 0.70002(14) 1.000000 0.0251(6) Uani 1 2 d S T P A 1
O65 O 0.9737(2) 0.6554(3) 0.9609(2) 0.0268(13) Uani 1 1 d . . . A 1
O66 O 1.02996(19) 0.7403(3) 0.9869(2) 0.0291(14) Uani 1 1 d . . . A 1
S7 S 0.98495(14) 0.4564(2) 1.01149(15) 0.0282(9) Uani 0.5 1 d D U P B 1
O67 O 0.9457(3) 0.4499(6) 1.0251(5) 0.027(3) Uani 0.5 1 d D U P B 1
O68 O 0.9746(3) 0.4883(4) 0.9665(2) 0.070(2) Uani 1 1 d D U . B 1
O69 O 1.000000 0.3887(5) 1.000000 0.064(3) Uani 1 2 d DS TU P B 1
O11W O 0.9591(4) 0.4665(6) 1.0581(5) 0.035(3) Uani 0.5 1 d . . P B 2
H11B H 0.967408 0.467107 1.086244 0.053 Uiso 0.5 1 d R U P B 2
H11D H 0.979498 0.483798 1.050930 0.053 Uiso 0.5 1 d R U P B 2
O70 O 0.6894(3) 0.7242(5) 0.4969(3) 0.065(2) Uani 1 1 d . . . . .
O71 O 0.6130(4) 0.7543(6) 0.4734(6) 0.124(5) Uani 1 1 d . . . . .
O72 O 0.6697(7) 0.7915(9) 0.5477(6) 0.163(7) Uani 1 1 d . . . . .
O73 O 0.6666(3) 0.8378(4) 0.4758(3) 0.060(2) Uani 1 1 d . . . . .
S9 S 0.51348(16) 0.6034(3) 0.48992(18) 0.0419(11) Uani 0.5 1 d D . P C 1
O74 O 0.5536(4) 0.6143(7) 0.4796(6) 0.048(4) Uani 0.5 1 d D . P C 1
O75 O 0.4922(7) 0.6692(7) 0.4872(5) 0.058(5) Uani 0.5 1 d D . P C 1
O76 O 0.4777(3) 0.5629(5) 0.4596(3) 0.073(3) Uani 1 1 d D . . C 1
S10 S 0.500000 0.3626(4) 0.500000 0.049(2) Uani 0.5 2 d DS T P D 1
O77 O 0.5247(3) 0.4035(5) 0.5449(4) 0.073(3) Uani 1 1 d D . . D 1
O78 O 0.5352(3) 0.3125(5) 0.4970(4) 0.078(3) Uani 1 1 d D . . D 1
S10' S 0.4863(3) 0.3212(4) 0.4661(3) 0.0303(18) Uani 0.25 1 d . . P E 2
O79 O 0.7567(3) 0.2053(4) 0.6025(3) 0.059(2) Uani 1 1 d . . . . .
O80 O 0.6915(3) 0.1779(4) 0.5369(3) 0.054(2) Uani 1 1 d . . . . .
O81 O 0.7076(4) 0.1214(5) 0.6067(3) 0.076(3) Uani 1 1 d . . . . .
O82 O 0.7511(3) 0.1008(5) 0.5639(3) 0.066(2) Uani 1 1 d . . . . .
S12 S 0.66116(18) 0.2356(3) 0.40207(16) 0.0595(13) Uani 0.6 1 d D . P F 1
O83 O 0.6905(6) 0.2428(13) 0.4497(3) 0.039(4) Uani 0.6 1 d D . P F 1
O84 O 0.6664(4) 0.2965(6) 0.3770(4) 0.170(12) Uani 0.6 1 d D U P F 1
O85 O 0.6742(5) 0.1740(6) 0.3835(5) 0.085(5) Uani 0.6 1 d D . P F 1
O86 O 0.6132(4) 0.2318(10) 0.3958(5) 0.116(8) Uani 0.6 1 d D . P F 1
S12' S 0.7105(3) 0.2773(5) 0.4140(3) 0.0655(19) Uiso 0.4 1 d D U P F 2
O83' O 0.6967(14) 0.248(3) 0.4494(9) 0.0655(19) Uiso 0.4 1 d D U P F 2
O84' O 0.6664(4) 0.2965(6) 0.3770(4) 0.0655(19) Uiso 0.4 1 d D U P F 2
O85' O 0.7339(7) 0.2229(10) 0.3972(7) 0.0655(19) Uiso 0.4 1 d D U P F 2
O86' O 0.7467(7) 0.3340(10) 0.4276(8) 0.0655(19) Uiso 0.4 1 d D U P F 2
O1W O 0.7785(3) 0.7461(4) 0.7932(2) 0.0422(18) Uani 1 1 d . . . . .
H1WA H 0.775727 0.786365 0.800991 0.063 Uiso 1 1 d R U . . .
H1WB H 0.805644 0.738806 0.797191 0.063 Uiso 1 1 d R U . . .
O2W O 0.8722(3) 0.6630(5) 0.8167(3) 0.059(2) Uani 1 1 d . . . . .
H2WA H 0.882746 0.640778 0.800557 0.088 Uiso 1 1 d R U . . .
H2WB H 0.892645 0.687958 0.834637 0.088 Uiso 1 1 d R U . . .
O3W O 0.6622(2) 0.4819(4) 0.9672(3) 0.0399(17) Uani 1 1 d . . . . .
H3WA H 0.644526 0.514962 0.964306 0.060 Uiso 1 1 d R U . . .
H3WB H 0.661226 0.455463 0.987446 0.060 Uiso 1 1 d R U . . .
O4W O 0.6519(3) 0.7823(4) 0.8817(3) 0.051(2) Uani 1 1 d . . . . .
H4WA H 0.640941 0.757036 0.896112 0.076 Uiso 1 1 d R U . . .
H4WB H 0.647222 0.823526 0.885984 0.076 Uiso 1 1 d R U . . .
O5W O 0.9477(3) 0.6870(4) 1.0933(2) 0.0477(18) Uani 1 1 d . . . . .
H5WA H 0.967350 0.717699 1.097941 0.072 Uiso 1 1 d R U . . .
H5WB H 0.930830 0.696749 1.107091 0.072 Uiso 1 1 d R U . . .
O6W O 0.6427(3) 0.3951(5) 0.6940(4) 0.073(3) Uani 1 1 d . . . . .
H6WA H 0.632630 0.414721 0.711424 0.110 Uiso 1 1 d R U . . .
H6WB H 0.666740 0.374181 0.709175 0.110 Uiso 1 1 d R U . . .
O7W O 0.7281(3) 0.3197(4) 0.7144(3) 0.055(2) Uani 1 1 d . . . . .
H7WA H 0.750134 0.312029 0.738658 0.083 Uiso 1 1 d R U . . .
H7WB H 0.719404 0.282739 0.700258 0.083 Uiso 1 1 d R U . . .
O8W O 0.8356(3) 0.5846(4) 0.5282(3) 0.055(2) Uani 1 1 d . . . . .
H8WA H 0.854067 0.552549 0.531009 0.082 Uiso 1 1 d R U . . .
H8WB H 0.834507 0.610009 0.506759 0.082 Uiso 1 1 d R U . . .
O9W O 0.5570(4) 0.3797(9) 0.4154(4) 0.124(5) Uani 1 1 d . . . . .
H9WA H 0.536442 0.349969 0.408736 0.186 Uiso 1 1 d R U . . .
H9WB H 0.545214 0.418668 0.408116 0.186 Uiso 1 1 d R U . . .
O10W O 0.8479(3) 0.2810(7) 0.6163(3) 0.086(3) Uani 1 1 d . . . . .
H10D H 0.851126 0.241516 0.607504 0.129 Uiso 1 1 d R U . . .
H10E H 0.858966 0.309956 0.604094 0.129 Uiso 1 1 d R U . . .
N1 N 0.6399(3) 0.6720(4) 0.8228(3) 0.0313(17) Uani 1 1 d . . . . .
H1C H 0.658753 0.677128 0.808249 0.038 Uiso 1 1 calc R U . . .
H1D H 0.644641 0.707248 0.842055 0.038 Uiso 1 1 calc R U . . .
N2 N 0.9041(2) 0.4273(4) 0.8881(2) 0.0253(16) Uani 1 1 d . . . . .
H2B H 0.888875 0.443560 0.860145 0.030 Uiso 1 1 calc R U . . .
H2C H 0.922130 0.461056 0.904470 0.030 Uiso 1 1 calc R U . . .
N3 N 0.8915(3) 0.8386(4) 0.9587(3) 0.0372(19) Uani 1 1 d . . . . .
H3D H 0.895569 0.815491 0.984154 0.045 Uiso 1 1 calc R U . . .
H3E H 0.866942 0.865399 0.952555 0.045 Uiso 1 1 calc R U . . .
N4 N 0.7767(3) 0.6074(4) 1.0961(3) 0.0334(17) Uani 1 1 d . . . . .
H4A H 0.773058 0.652983 1.092756 0.040 Uiso 1 1 calc R U . . .
H4B H 0.754117 0.587740 1.072871 0.040 Uiso 1 1 calc R U . . .
N5 N 0.5969(4) 0.6359(5) 0.6139(3) 0.050(2) Uani 1 1 d . . . . .
H5B H 0.609355 0.613257 0.640240 0.061 Uiso 1 1 calc R U . . .
H5C H 0.576951 0.607493 0.594115 0.061 Uiso 1 1 calc R U . . .
N6 N 0.8653(3) 0.3938(6) 0.6792(4) 0.062(3) Uani 1 1 d D . . . .
H6B H 0.857864 0.401123 0.703120 0.075 Uiso 1 1 calc R U . . .
H6C H 0.848246 0.358644 0.663536 0.075 Uiso 1 1 calc R U . . .
N7 N 0.6060(3) 0.2313(6) 0.5498(4) 0.060(3) Uani 1 1 d . . . . .
H7B H 0.580386 0.255820 0.536980 0.072 Uiso 1 1 calc R U . . .
H7C H 0.620768 0.232795 0.531017 0.072 Uiso 1 1 calc R U . . .
N8 N 0.7114(4) 0.4712(6) 0.4005(3) 0.058(3) Uani 1 1 d . . . . .
H8B H 0.730570 0.438776 0.417005 0.069 Uiso 1 1 calc R U . . .
H8C H 0.725250 0.511949 0.408725 0.069 Uiso 1 1 calc R U . . .
C1 C 0.6511(3) 0.6086(5) 0.8484(3) 0.0307(19) Uani 1 1 d . . . . .
H1A H 0.644330 0.569839 0.827549 0.037 Uiso 1 1 calc R U . . .
H1B H 0.632105 0.604276 0.865971 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5917(3) 0.6753(5) 0.7888(3) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.587706 0.639112 0.766045 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5862(5) 0.7460(7) 0.7649(4) 0.064(4) Uani 1 1 d . . . . .
H3A H 0.608706 0.750439 0.751701 0.096 Uiso 1 1 calc R U . . .
H3B H 0.556172 0.749283 0.741353 0.096 Uiso 1 1 calc R U . . .
H3C H 0.590325 0.782272 0.786639 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5587(3) 0.6622(4) 0.8106(3) 0.065(3) Uani 1 1 d G U . . .
C5 C 0.5467(3) 0.7130(4) 0.8335(4) 0.086(4) Uani 1 1 d G U . . .
H5A H 0.560136 0.756443 0.836663 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5150(4) 0.7001(5) 0.8517(4) 0.106(4) Uani 1 1 d G U . . .
H6A H 0.506836 0.734836 0.867334 0.128 Uiso 1 1 calc R U . . .
C7 C 0.4953(3) 0.6366(6) 0.8470(4) 0.106(4) Uani 1 1 d G U . . .
H7A H 0.473693 0.627787 0.859463 0.127 Uiso 1 1 calc R U . . .
C8 C 0.5073(3) 0.5858(5) 0.8241(4) 0.099(4) Uani 1 1 d G U . . .
H8A H 0.493850 0.542344 0.820923 0.119 Uiso 1 1 calc R U . . .
C9 C 0.5390(3) 0.5986(4) 0.8059(4) 0.084(3) Uani 1 1 d G U . . .
H9A H 0.547151 0.563949 0.790251 0.100 Uiso 1 1 calc R U . . .
C10 C 0.8713(3) 0.4089(4) 0.9084(3) 0.0250(19) Uani 1 1 d . . . . .
H10A H 0.887109 0.383974 0.936526 0.030 Uiso 1 1 calc R U . . .
H10B H 0.848318 0.378358 0.887878 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9325(3) 0.3697(5) 0.8856(4) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.952717 0.357737 0.916739 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9620(4) 0.3945(6) 0.8616(4) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.981196 0.357368 0.859408 0.079 Uiso 1 1 calc R U . . .
H12B H 0.943050 0.409959 0.831566 0.079 Uiso 1 1 calc R U . . .
H12C H 0.980782 0.432061 0.878294 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9071(3) 0.3077(5) 0.8645(3) 0.047(2) Uani 1 1 d D U . . .
C14 C 0.9110(4) 0.2487(4) 0.8892(4) 0.061(2) Uani 1 1 d D U . . .
H14A H 0.930006 0.248876 0.919872 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8882(4) 0.1895(6) 0.8706(4) 0.072(3) Uani 1 1 d D U . . .
H15A H 0.893258 0.149415 0.887978 0.087 Uiso 1 1 calc R U . . .
C16 C 0.8578(4) 0.1892(6) 0.8265(4) 0.070(3) Uani 1 1 d D U . . .
H16A H 0.841794 0.149255 0.813481 0.084 Uiso 1 1 calc R U . . .
C17 C 0.8514(4) 0.2485(4) 0.8018(4) 0.066(2) Uani 1 1 d D U . . .
H17A H 0.830539 0.249288 0.771713 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8755(3) 0.3068(5) 0.8209(3) 0.056(2) Uani 1 1 d D U . . .
H18A H 0.870163 0.347126 0.803724 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8819(4) 0.7889(4) 0.9219(4) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.910520 0.771693 0.921626 0.043 Uiso 1 1 calc R U . . .
H19B H 0.865651 0.811945 0.893104 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9311(4) 0.8828(6) 0.9670(5) 0.055(3) Uani 1 1 d . U . . .
H20A H 0.958849 0.854479 0.978116 0.066 Uiso 1 1 calc R U . . .
C21 C 0.9327(5) 0.9341(8) 1.0038(5) 0.078(4) Uani 1 1 d . U . . .
H21A H 0.934902 0.909511 1.030721 0.117 Uiso 1 1 calc R U . . .
H21B H 0.958802 0.963718 1.010624 0.117 Uiso 1 1 calc R U . . .
H21C H 0.905317 0.961566 0.993232 0.117 Uiso 1 1 calc R U . . .
C22 C 0.9277(4) 0.9173(6) 0.9255(3) 0.073(3) Uani 1 1 d G U . . .
C23 C 0.9544(4) 0.8970(6) 0.9029(5) 0.107(4) Uani 1 1 d G U . . .
H23A H 0.975672 0.861780 0.914652 0.129 Uiso 1 1 calc R U . . .
C24 C 0.9498(5) 0.9282(8) 0.8631(5) 0.145(6) Uani 1 1 d G U . . .
H24A H 0.968042 0.914353 0.847642 0.174 Uiso 1 1 calc R U . . .
C25 C 0.9186(6) 0.9798(8) 0.8459(4) 0.154(6) Uani 1 1 d G U . . .
H25A H 0.915549 1.001104 0.818664 0.185 Uiso 1 1 calc R U . . .
C26 C 0.8920(5) 1.0001(6) 0.8685(5) 0.150(6) Uani 1 1 d G U . . .
H26A H 0.870685 1.035284 0.856695 0.181 Uiso 1 1 calc R U . . .
C27 C 0.8965(4) 0.9688(6) 0.9083(5) 0.114(5) Uani 1 1 d G U . . .
H27A H 0.878315 0.982713 0.923705 0.137 Uiso 1 1 calc R U . . .
C28 C 0.8199(3) 0.5892(5) 1.0927(3) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.828160 0.542521 1.103914 0.035 Uiso 1 1 calc R U . . .
H28B H 0.843583 0.619969 1.111950 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7715(4) 0.5878(6) 1.1380(4) 0.050(2) Uani 1 1 d . U . . .
H29A H 0.777490 0.538022 1.141609 0.060 Uiso 1 1 calc R U . . .
C30 C 0.7214(4) 0.5973(7) 1.1310(4) 0.062(3) Uani 1 1 d . U . . .
H30A H 0.702296 0.573778 1.103839 0.092 Uiso 1 1 calc R U . . .
H30B H 0.716461 0.578534 1.156631 0.092 Uiso 1 1 calc R U . . .
H30C H 0.714095 0.645674 1.128279 0.092 Uiso 1 1 calc R U . . .
C31 C 0.8049(3) 0.6201(4) 1.1775(2) 0.055(2) Uani 1 1 d G U . . .
C32 C 0.8417(4) 0.5829(4) 1.2049(3) 0.099(4) Uani 1 1 d G U . . .
H32A H 0.845576 0.537505 1.197397 0.119 Uiso 1 1 calc R U . . .
C33 C 0.8727(3) 0.6121(6) 1.2432(3) 0.123(5) Uani 1 1 d G U . . .
H33A H 0.897877 0.586740 1.261905 0.147 Uiso 1 1 calc R U . . .
C34 C 0.8670(4) 0.6786(6) 1.2541(3) 0.127(5) Uani 1 1 d G U . . .
H34A H 0.888255 0.698540 1.280286 0.152 Uiso 1 1 calc R U . . .
C35 C 0.8302(4) 0.7157(4) 1.2267(4) 0.116(5) Uani 1 1 d G U . . .
H35A H 0.826330 0.761106 1.234159 0.139 Uiso 1 1 calc R U . . .
C36 C 0.7992(3) 0.6865(4) 1.1884(3) 0.073(3) Uani 1 1 d G U . . .
H36A H 0.774028 0.711873 1.169651 0.087 Uiso 1 1 calc R U . . .
C37 C 0.6322(5) 0.6509(6) 0.5980(4) 0.054(3) Uani 1 1 d . . . . .
H37A H 0.655810 0.677386 0.621082 0.065 Uiso 1 1 calc R U . . .
H37B H 0.619549 0.679762 0.571119 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5713(4) 0.6966(6) 0.6210(4) 0.061(3) Uani 1 1 d D U . . .
H38A H 0.558062 0.720537 0.591757 0.073 Uiso 1 1 calc R U . . .
C39 C 0.6061(5) 0.7441(8) 0.6526(6) 0.094(5) Uani 1 1 d D U . . .
H39A H 0.629667 0.752589 0.641299 0.141 Uiso 1 1 calc R U . . .
H39B H 0.591786 0.786960 0.654647 0.141 Uiso 1 1 calc R U . . .
H39C H 0.619267 0.723285 0.682179 0.141 Uiso 1 1 calc R U . . .
C40 C 0.5337(3) 0.6796(6) 0.6343(4) 0.085(3) Uani 1 1 d G U . . .
C41 C 0.5386(3) 0.6312(6) 0.6669(4) 0.093(3) Uani 1 1 d G U . . .
H41A H 0.566011 0.607229 0.680114 0.112 Uiso 1 1 calc R U . . .
C42 C 0.5033(4) 0.6179(6) 0.6801(4) 0.100(3) Uani 1 1 d G U . . .
H42A H 0.506665 0.584836 0.702366 0.120 Uiso 1 1 calc R U . . .
C43 C 0.4632(3) 0.6530(6) 0.6607(4) 0.103(3) Uani 1 1 d G U . . .
H43A H 0.439101 0.643871 0.669769 0.123 Uiso 1 1 calc R U . . .
C44 C 0.4583(3) 0.7013(6) 0.6282(4) 0.101(3) Uani 1 1 d G U . . .
H44A H 0.430882 0.725299 0.614920 0.122 Uiso 1 1 calc R U . . .
C45 C 0.4936(4) 0.7146(5) 0.6149(3) 0.095(3) Uani 1 1 d G U . . .
H45A H 0.490227 0.747693 0.592667 0.114 Uiso 1 1 calc R U . . .
C46 C 0.8526(4) 0.4571(8) 0.6496(4) 0.063(4) Uani 1 1 d . . . . .
H46A H 0.869676 0.457452 0.629970 0.076 Uiso 1 1 calc R U . . .
H46B H 0.861124 0.498006 0.668583 0.076 Uiso 1 1 calc R U . . .
C47 C 0.9125(4) 0.3730(7) 0.6957(5) 0.106(5) Uani 1 1 d D U . . .
H47A H 0.919618 0.359718 0.669492 0.127 Uiso 1 1 calc R U . . .
C48 C 0.9168(7) 0.3109(10) 0.7243(6) 0.110(6) Uani 1 1 d D U . . .
H48A H 0.895540 0.276257 0.706917 0.165 Uiso 1 1 calc R U . . .
H48B H 0.947392 0.293054 0.734002 0.165 Uiso 1 1 calc R U . . .
H48C H 0.910373 0.323012 0.750403 0.165 Uiso 1 1 calc R U . . .
C49 C 0.9434(4) 0.4264(5) 0.7198(4) 0.146(4) Uani 1 1 d DG U . . .
C50 C 0.9342(5) 0.4672(7) 0.7500(5) 0.150(5) Uani 1 1 d DG U . . .
H50A H 0.907468 0.460479 0.755128 0.180 Uiso 1 1 calc R U . . .
C51 C 0.9640(6) 0.5180(8) 0.7727(5) 0.159(5) Uani 1 1 d G U . . .
H51A H 0.957702 0.545843 0.793404 0.190 Uiso 1 1 calc R U . . .
C52 C 1.0031(5) 0.5279(7) 0.7652(5) 0.164(5) Uani 1 1 d G U . . .
H52A H 1.023464 0.562515 0.780779 0.197 Uiso 1 1 calc R U . . .
C53 C 1.0123(4) 0.4871(9) 0.7350(6) 0.164(5) Uani 1 1 d G U . . .
H53A H 1.038991 0.493823 0.729878 0.197 Uiso 1 1 calc R U . . .
C54 C 0.9825(4) 0.4363(8) 0.7123(5) 0.157(5) Uani 1 1 d DG U . . .
H54A H 0.988756 0.408458 0.691601 0.189 Uiso 1 1 calc R U . . .
C55 C 0.6341(4) 0.2656(6) 0.5916(4) 0.051(3) Uani 1 1 d . . . . .
H55A H 0.658492 0.234782 0.609602 0.062 Uiso 1 1 calc R U . . .
H55B H 0.615683 0.276067 0.609046 0.062 Uiso 1 1 calc R U . . .
C56 C 0.5934(5) 0.1608(7) 0.5529(6) 0.080(4) Uani 1 1 d . U . . .
H56A H 0.621107 0.132850 0.566488 0.096 Uiso 1 1 calc R U . . .
C57 C 0.5651(6) 0.1332(9) 0.5050(6) 0.097(5) Uani 1 1 d . U . . .
H57A H 0.582962 0.135584 0.486620 0.145 Uiso 1 1 calc R U . . .
H57B H 0.556644 0.086049 0.507070 0.145 Uiso 1 1 calc R U . . .
H57C H 0.537989 0.160690 0.491403 0.145 Uiso 1 1 calc R U . . .
C58 C 0.5678(5) 0.1581(8) 0.5816(4) 0.113(3) Uani 1 1 d G U . . .
C59 C 0.5801(4) 0.1043(7) 0.6114(5) 0.127(4) Uani 1 1 d G U . . .
H59A H 0.603748 0.074966 0.612335 0.153 Uiso 1 1 calc R U . . .
C60 C 0.5579(5) 0.0933(7) 0.6398(4) 0.133(4) Uani 1 1 d G U . . .
H60A H 0.566293 0.056475 0.660176 0.160 Uiso 1 1 calc R U . . .
C61 C 0.5233(5) 0.1361(8) 0.6384(4) 0.133(4) Uani 1 1 d G U . . .
H61A H 0.508058 0.128618 0.657844 0.160 Uiso 1 1 calc R U . . .
C62 C 0.5109(4) 0.1900(7) 0.6086(5) 0.124(4) Uani 1 1 d G U . . .
H62A H 0.487277 0.219252 0.607671 0.149 Uiso 1 1 calc R U . . .
C63 C 0.5332(5) 0.2009(6) 0.5802(4) 0.117(4) Uani 1 1 d G U . . .
H63A H 0.524731 0.237744 0.559830 0.140 Uiso 1 1 calc R U . . .
C64 C 0.6718(4) 0.4706(7) 0.4111(4) 0.055(3) Uani 1 1 d . . . . .
H64A H 0.653016 0.431538 0.395840 0.066 Uiso 1 1 calc R U . . .
H64B H 0.654364 0.512207 0.398798 0.066 Uiso 1 1 calc R U . . .
C65 C 0.7022(5) 0.4590(8) 0.3507(4) 0.078(4) Uani 1 1 d . . . . .
H65A H 0.689087 0.412652 0.342741 0.093 Uiso 1 1 calc R U . . .
C66 C 0.7492(6) 0.4585(9) 0.3474(5) 0.093(5) Uani 1 1 d . . . . .
H66A H 0.768301 0.424533 0.367863 0.140 Uiso 1 1 calc R U . . .
H66B H 0.745623 0.447530 0.316836 0.140 Uiso 1 1 calc R U . . .
H66C H 0.763020 0.503301 0.355416 0.140 Uiso 1 1 calc R U . . .
C67 C 0.6695(4) 0.5075(5) 0.3219(3) 0.092(3) Uani 1 1 d G U . . .
C68 C 0.6831(3) 0.5733(6) 0.3183(3) 0.094(3) Uani 1 1 d G U . . .
H68A H 0.713183 0.586574 0.334697 0.113 Uiso 1 1 calc R U . . .
C69 C 0.6525(4) 0.6196(5) 0.2908(4) 0.104(3) Uani 1 1 d G U . . .
H69A H 0.661784 0.664551 0.288405 0.125 Uiso 1 1 calc R U . . .
C70 C 0.6084(4) 0.6002(6) 0.2669(3) 0.111(4) Uani 1 1 d G U . . .
H70A H 0.587569 0.631824 0.248082 0.133 Uiso 1 1 calc R U . . .
C71 C 0.5949(3) 0.5344(7) 0.2704(3) 0.113(4) Uani 1 1 d G U . . .
H71A H 0.564752 0.521120 0.254051 0.135 Uiso 1 1 calc R U . . .
C72 C 0.6254(4) 0.4881(5) 0.2979(4) 0.106(4) Uani 1 1 d G U . . .
H72A H 0.616151 0.443141 0.300343 0.127 Uiso 1 1 calc R U . . .
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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'
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
O26 Cu1 O25 175.3(2) . . ?
O26 Cu1 O49 90.7(3) . . ?
O25 Cu1 O49 93.0(2) . . ?
O26 Cu1 O4 97.5(3) . . ?
O25 Cu1 O4 79.1(2) . . ?
O49 Cu1 O4 169.8(3) . . ?
O26 Cu1 O1 98.0(2) . . ?
O25 Cu1 O1 78.9(2) . . ?
O49 Cu1 O1 92.7(2) . . ?
O4 Cu1 O1 92.2(2) . . ?
O26 Cu1 O45 92.9(3) . . ?
O25 Cu1 O45 90.2(2) . . ?
O49 Cu1 O45 86.6(3) . . ?
O4 Cu1 O45 87.0(2) . . ?
O1 Cu1 O45 169.1(2) . . ?
O26 Cu1 Cu2 138.18(19) . . ?
O25 Cu1 Cu2 39.22(17) . . ?
O49 Cu1 Cu2 87.98(18) . . ?
O4 Cu1 Cu2 89.91(17) . . ?
O1 Cu1 Cu2 40.40(15) . . ?
O45 Cu1 Cu2 128.69(18) . . ?
O27 Cu2 O25 173.7(3) . . ?
O27 Cu2 O1 92.7(3) . . ?
O25 Cu2 O1 82.7(2) . . ?
O27 Cu2 O1W 93.1(3) . . ?
O25 Cu2 O1W 90.9(3) . . ?
O1 Cu2 O1W 170.1(3) . . ?
O27 Cu2 O7 104.8(2) . . ?
O25 Cu2 O7 80.1(2) . . ?
O1 Cu2 O7 97.1(2) . . ?
O1W Cu2 O7 89.2(3) . . ?
O27 Cu2 Cu1 136.1(2) . . ?
O25 Cu2 Cu1 38.56(18) . . ?
O1 Cu2 Cu1 44.92(17) . . ?
O1W Cu2 Cu1 127.3(2) . . ?
O7 Cu2 Cu1 93.41(16) . . ?
O28 Cu3 O25 174.7(3) . . ?
O28 Cu3 O4 93.3(3) . . ?
O25 Cu3 O4 81.7(3) . . ?
O28 Cu3 O2W 91.8(3) . . ?
O25 Cu3 O2W 92.9(3) . . ?
O4 Cu3 O2W 170.0(3) . . ?
O28 Cu3 O7 101.3(2) . . ?
O25 Cu3 O7 81.4(2) . . ?
O4 Cu3 O7 98.8(2) . . ?
O2W Cu3 O7 88.6(3) . . ?
O26 Cu4 O29 179.4(3) . . ?
O26 Cu4 O64 87.3(3) . 4_647 ?
O29 Cu4 O64 93.2(2) . 4_647 ?
O26 Cu4 O5 96.8(3) . . ?
O29 Cu4 O5 82.6(2) . . ?
O64 Cu4 O5 129.3(3) 4_647 . ?
O26 Cu4 O2 97.3(3) . . ?
O29 Cu4 O2 82.7(2) . . ?
O64 Cu4 O2 127.5(3) 4_647 . ?
O5 Cu4 O2 102.2(2) . . ?
O30 Cu5 O29 171.6(3) . . ?
O30 Cu5 O53 96.4(3) . . ?
O29 Cu5 O53 88.7(2) . . ?
O30 Cu5 O10 93.4(3) . . ?
O29 Cu5 O10 79.8(2) . . ?
O53 Cu5 O10 160.0(3) . . ?
O30 Cu5 O5 106.0(2) . . ?
O29 Cu5 O5 79.7(2) . . ?
O53 Cu5 O5 98.3(3) . . ?
O10 Cu5 O5 95.7(2) . . ?
O30 Cu5 Cu6 132.9(2) . . ?
O29 Cu5 Cu6 39.37(16) . . ?
O53 Cu5 Cu6 122.88(19) . . ?
O10 Cu5 Cu6 41.52(17) . . ?
O5 Cu5 Cu6 93.85(16) . . ?
O31 Cu6 O29 174.5(3) . . ?
O31 Cu6 O10 93.8(2) . . ?
O29 Cu6 O10 80.7(2) . . ?
O31 Cu6 O3W 93.6(3) . . ?
O29 Cu6 O3W 91.6(3) . . ?
O10 Cu6 O3W 166.3(3) . . ?
O31 Cu6 O2 104.7(2) . . ?
O29 Cu6 O2 77.0(2) . . ?
O10 Cu6 O2 96.1(2) . . ?
O3W Cu6 O2 93.2(3) . . ?
O31 Cu6 Cu5 134.45(18) . . ?
O29 Cu6 Cu5 40.02(17) . . ?
O10 Cu6 Cu5 41.82(16) . . ?
O3W Cu6 Cu5 127.8(2) . . ?
O2 Cu6 Cu5 92.42(16) . . ?
O27 Cu7 O32 175.0(3) . . ?
O27 Cu7 O3 93.6(3) . . ?
O32 Cu7 O3 83.8(2) . . ?
O27 Cu7 O57 94.7(3) . . ?
O32 Cu7 O57 88.9(3) . . ?
O3 Cu7 O57 163.6(3) . . ?
O27 Cu7 O8 99.7(2) . . ?
O32 Cu7 O8 76.6(2) . . ?
O3 Cu7 O8 98.7(2) . . ?
O57 Cu7 O8 93.8(2) . . ?
O27 Cu7 O4W 87.7(3) . . ?
O32 Cu7 O4W 96.1(2) . . ?
O3 Cu7 O4W 81.8(2) . . ?
O57 Cu7 O4W 84.5(2) . . ?
O8 Cu7 O4W 172.5(2) . . ?
O31 Cu8 O32 178.8(2) . . ?
O31 Cu8 O11 93.7(2) . . ?
O32 Cu8 O11 85.2(2) . . ?
O31 Cu8 O55 89.0(3) . 4_657 ?
O32 Cu8 O55 92.2(3) . 4_657 ?
O11 Cu8 O55 163.9(3) . 4_657 ?
O31 Cu8 O3 102.6(2) . . ?
O32 Cu8 O3 77.2(2) . . ?
O11 Cu8 O3 98.2(2) . . ?
O55 Cu8 O3 96.7(3) 4_657 . ?
O33 Cu9 O32 175.3(3) . . ?
O33 Cu9 O8 94.2(2) . . ?
O32 Cu9 O8 84.3(2) . . ?
O33 Cu9 O61 93.4(3) . . ?
O32 Cu9 O61 89.2(3) . . ?
O8 Cu9 O61 163.2(3) . . ?
O33 Cu9 O11 100.4(2) . . ?
O32 Cu9 O11 75.3(2) . . ?
O8 Cu9 O11 94.0(2) . . ?
O61 Cu9 O11 99.3(2) . . ?
O28 Cu10 O34 176.7(3) . . ?
O28 Cu10 O65 90.2(3) . . ?
O34 Cu10 O65 92.7(2) . . ?
O28 Cu10 O6 93.1(3) . . ?
O34 Cu10 O6 83.9(2) . . ?
O65 Cu10 O6 175.5(3) . . ?
O28 Cu10 O9 105.2(2) . . ?
O34 Cu10 O9 76.3(2) . . ?
O65 Cu10 O9 92.7(2) . . ?
O6 Cu10 O9 89.4(2) . . ?
O30 Cu11 O11W 92.0(4) . . ?
O30 Cu11 O34 178.1(3) . . ?
O11W Cu11 O34 88.9(4) . . ?
O30 Cu11 O12 92.7(3) . . ?
O11W Cu11 O12 145.2(5) . . ?
O34 Cu11 O12 85.6(2) . . ?
O30 Cu11 O67 89.3(4) . . ?
O34 Cu11 O67 92.4(3) . . ?
O12 Cu11 O67 175.6(4) . . ?
O30 Cu11 O6 102.1(2) . . ?
O11W Cu11 O6 112.1(5) . . ?
O34 Cu11 O6 79.0(2) . . ?
O12 Cu11 O6 100.6(3) . . ?
O67 Cu11 O6 82.8(4) . . ?
O33 Cu12 O9 91.7(3) . . ?
O33 Cu12 O5W 93.2(3) . . ?
O9 Cu12 O5W 173.7(3) . . ?
O33 Cu12 O34 174.1(3) . . ?
O9 Cu12 O34 82.4(2) . . ?
O5W Cu12 O34 92.7(3) . . ?
O33 Cu12 O12 106.6(2) . . ?
O9 Cu12 O12 91.9(2) . . ?
O5W Cu12 O12 90.6(3) . . ?
O34 Cu12 O12 73.3(2) . . ?
O36 Cu13 O35 173.9(3) . . ?
O36 Cu13 O13 98.9(3) . . ?
O35 Cu13 O13 77.9(3) . . ?
O36 Cu13 O46 90.3(3) . . ?
O35 Cu13 O46 93.4(3) . . ?
O13 Cu13 O46 169.5(3) . . ?
O36 Cu13 O16 95.9(3) . . ?
O35 Cu13 O16 79.2(3) . . ?
O13 Cu13 O16 92.0(3) . . ?
O46 Cu13 O16 92.1(3) . . ?
O36 Cu13 O50 92.4(3) . . ?
O35 Cu13 O50 92.6(3) . . ?
O13 Cu13 O50 87.5(3) . . ?
O46 Cu13 O50 87.0(3) . . ?
O16 Cu13 O50 171.7(3) . . ?
O37 Cu14 O35 174.7(3) . . ?
O37 Cu14 O13 93.3(4) . . ?
O35 Cu14 O13 81.7(3) . . ?
O37 Cu14 O6W 96.8(4) . . ?
O35 Cu14 O6W 88.0(4) . . ?
O13 Cu14 O6W 168.9(4) . . ?
O37 Cu14 O19 102.2(3) . . ?
O35 Cu14 O19 80.3(3) . . ?
O13 Cu14 O19 96.4(3) . . ?
O6W Cu14 O19 85.8(3) . . ?
O38 Cu15 O35 176.0(3) . . ?
O38 Cu15 O16 93.3(3) . . ?
O35 Cu15 O16 83.0(3) . . ?
O38 Cu15 O7W 94.0(3) . . ?
O35 Cu15 O7W 89.5(3) . . ?
O16 Cu15 O7W 170.8(3) . . ?
O38 Cu15 O19 102.2(3) . . ?
O35 Cu15 O19 79.8(3) . . ?
O16 Cu15 O19 96.4(3) . . ?
O7W Cu15 O19 87.3(3) . . ?
O36 Cu16 O39 177.4(3) . . ?
O36 Cu16 O85' 89.5(6) . 4_656 ?
O39 Cu16 O85' 88.3(6) . 4_656 ?
O36 Cu16 O17 98.5(3) . . ?
O39 Cu16 O17 84.1(3) . . ?
O85' Cu16 O17 153.0(6) 4_656 . ?
O36 Cu16 O14 96.7(3) . . ?
O39 Cu16 O14 82.4(3) . . ?
O85' Cu16 O14 99.9(7) 4_656 . ?
O17 Cu16 O14 104.6(3) . . ?
O36 Cu16 O85 90.5(4) . 4_656 ?
O39 Cu16 O85 89.4(4) . 4_656 ?
O17 Cu16 O85 96.2(5) . 4_656 ?
O14 Cu16 O85 156.6(4) . 4_656 ?
O40 Cu17 O39 174.3(3) . . ?
O40 Cu17 O70 95.9(4) . . ?
O39 Cu17 O70 87.3(4) . . ?
O40 Cu17 O22 94.8(3) . . ?
O39 Cu17 O22 80.4(3) . . ?
O70 Cu17 O22 154.7(3) . . ?
O40 Cu17 O14 102.3(3) . . ?
O39 Cu17 O14 81.5(3) . . ?
O70 Cu17 O14 103.0(4) . . ?
O22 Cu17 O14 97.0(3) . . ?
O40 Cu17 Cu18 134.5(3) . . ?
O39 Cu17 Cu18 40.2(2) . . ?
O70 Cu17 Cu18 120.4(3) . . ?
O22 Cu17 Cu18 41.2(2) . . ?
O14 Cu17 Cu18 95.5(2) . . ?
O41 Cu18 O39 174.3(3) . . ?
O41 Cu18 O22 93.3(3) . . ?
O39 Cu18 O22 81.0(3) . . ?
O41 Cu18 O8W 93.7(3) . . ?
O39 Cu18 O8W 91.8(3) . . ?
O22 Cu18 O8W 164.5(3) . . ?
O41 Cu18 O17 103.3(3) . . ?
O39 Cu18 O17 77.5(3) . . ?
O22 Cu18 O17 97.4(3) . . ?
O8W Cu18 O17 94.4(3) . . ?
O41 Cu18 Cu17 135.0(2) . . ?
O39 Cu18 Cu17 39.4(2) . . ?
O22 Cu18 Cu17 42.6(2) . . ?
O8W Cu18 Cu17 127.0(3) . . ?
O17 Cu18 Cu17 92.9(2) . . ?
O37 Cu19 O15 92.1(4) . . ?
O37 Cu19 O42 175.4(4) . . ?
O15 Cu19 O42 83.3(3) . . ?
O37 Cu19 O77 94.6(4) . . ?
O15 Cu19 O77 170.2(4) . . ?
O42 Cu19 O77 89.9(4) . . ?
O37 Cu19 O20 103.0(3) . . ?
O15 Cu19 O20 94.1(3) . . ?
O42 Cu19 O20 77.2(3) . . ?
O77 Cu19 O20 91.3(3) . . ?
O40 Cu20 O42 178.8(3) . . ?
O40 Cu20 O23 95.1(3) . . ?
O42 Cu20 O23 84.0(3) . . ?
O40 Cu20 O74 83.6(4) . . ?
O42 Cu20 O74 97.3(4) . . ?
O23 Cu20 O74 177.6(5) . . ?
O40 Cu20 O15 101.6(3) . . ?
O42 Cu20 O15 77.7(3) . . ?
O23 Cu20 O15 97.2(3) . . ?
O74 Cu20 O15 85.0(5) . . ?
O43 Cu21 O20 92.7(4) . . ?
O43 Cu21 O9W 94.7(5) . . ?
O20 Cu21 O9W 171.7(5) . . ?
O43 Cu21 O42 175.2(3) . . ?
O20 Cu21 O42 83.5(3) . . ?
O9W Cu21 O42 89.2(5) . . ?
O43 Cu21 O23 103.5(3) . . ?
O20 Cu21 O23 94.8(3) . . ?
O9W Cu21 O23 86.9(5) . . ?
O42 Cu21 O23 73.9(3) . . ?
O38 Cu22 O44 178.1(3) . . ?
O38 Cu22 O18 94.8(3) . . ?
O44 Cu22 O18 83.3(3) . . ?
O38 Cu22 O79 88.6(3) . . ?
O44 Cu22 O79 93.2(3) . . ?
O18 Cu22 O79 170.5(4) . . ?
O38 Cu22 O21 103.3(3) . . ?
O44 Cu22 O21 77.4(3) . . ?
O18 Cu22 O21 96.2(3) . . ?
O79 Cu22 O21 91.6(4) . . ?
O38 Cu22 O10W 87.9(3) . . ?
O44 Cu22 O10W 91.5(3) . . ?
O18 Cu22 O10W 82.4(4) . . ?
O79 Cu22 O10W 88.9(4) . . ?
O21 Cu22 O10W 168.9(3) . . ?
O41 Cu23 O44 177.5(3) . . ?
O41 Cu23 O24 92.1(3) . . ?
O44 Cu23 O24 86.0(3) . . ?
O41 Cu23 O73 93.4(3) . 4_646 ?
O44 Cu23 O73 88.9(3) . 4_646 ?
O24 Cu23 O73 163.8(3) . 4_646 ?
O41 Cu23 O18 102.5(3) . . ?
O44 Cu23 O18 76.3(3) . . ?
O24 Cu23 O18 97.5(3) . . ?
O73 Cu23 O18 96.2(4) 4_646 . ?
O43 Cu24 O21 94.0(3) . . ?
O43 Cu24 O44 176.2(3) . . ?
O21 Cu24 O44 83.2(3) . . ?
O43 Cu24 O83 92.6(5) . . ?
O21 Cu24 O83 166.7(7) . . ?
O44 Cu24 O83 90.7(5) . . ?
O43 Cu24 O83' 97.5(12) . . ?
O21 Cu24 O83' 166.1(15) . . ?
O44 Cu24 O83' 85.6(11) . . ?
O43 Cu24 O24 101.6(3) . . ?
O21 Cu24 O24 91.6(3) . . ?
O44 Cu24 O24 75.9(3) . . ?
O83 Cu24 O24 98.4(5) . . ?
O83' Cu24 O24 93.7(12) . . ?
O2 P1 O3 113.3(3) . . ?
O2 P1 O1 112.2(4) . . ?
O3 P1 O1 112.2(3) . . ?
O2 P1 C1 105.3(4) . . ?
O3 P1 C1 106.0(4) . . ?
O1 P1 C1 107.1(4) . . ?
O6 P2 O5 111.8(3) . . ?
O6 P2 O4 113.3(4) . . ?
O5 P2 O4 112.3(4) . . ?
O6 P2 C10 106.3(4) . . ?
O5 P2 C10 105.5(4) . . ?
O4 P2 C10 107.0(4) . . ?
O7 P3 O8 113.6(3) . . ?
O7 P3 O9 113.0(3) . . ?
O8 P3 O9 111.5(3) . . ?
O7 P3 C19 105.0(4) . . ?
O8 P3 C19 106.9(4) . . ?
O9 P3 C19 106.0(4) . . ?
O11 P4 O12 113.2(3) . . ?
O11 P4 O10 112.0(3) . . ?
O12 P4 O10 111.6(3) . . ?
O11 P4 C28 107.7(4) . . ?
O12 P4 C28 104.6(4) . . ?
O10 P4 C28 107.1(4) . . ?
O14 P5 O15 114.4(4) . . ?
O14 P5 O13 112.4(5) . . ?
O15 P5 O13 110.8(5) . . ?
O14 P5 C37 105.0(6) . . ?
O15 P5 C37 107.2(6) . . ?
O13 P5 C37 106.2(5) . . ?
O17 P6 O18 112.4(4) . . ?
O17 P6 O16 113.5(5) . . ?
O18 P6 O16 113.3(4) . . ?
O17 P6 C46 103.3(6) . . ?
O18 P6 C46 105.3(6) . . ?
O16 P6 C46 108.1(5) . . ?
O19 P7 O20 114.5(5) . . ?
O19 P7 O21 112.7(4) . . ?
O20 P7 O21 111.1(5) . . ?
O19 P7 C55 105.8(5) . . ?
O20 P7 C55 105.6(5) . . ?
O21 P7 C55 106.4(5) . . ?
O24 P8 O23 113.1(5) . . ?
O24 P8 O22 111.2(4) . . ?
O23 P8 O22 113.1(5) . . ?
O24 P8 C64 107.3(5) . . ?
O23 P8 C64 104.3(5) . . ?
O22 P8 C64 107.3(6) . . ?
O47 S1 O48 110.6(6) . . ?
O47 S1 O46 108.9(5) . . ?
O48 S1 O46 111.1(4) . . ?
O47 S1 O45 109.7(4) . . ?
O48 S1 O45 107.8(5) . . ?
O46 S1 O45 108.7(4) . . ?
O52 S2 O51 113.3(5) . . ?
O52 S2 O50 108.4(5) . . ?
O51 S2 O50 109.0(4) . . ?
O52 S2 O49 109.8(4) . . ?
O51 S2 O49 105.7(5) . . ?
O50 S2 O49 110.7(4) . . ?
O54 S3 O55 112.0(6) . . ?
O54 S3 O56 110.4(6) . . ?
O55 S3 O56 105.3(5) . . ?
O54 S3 O53 111.2(5) . . ?
O55 S3 O53 108.7(4) . . ?
O56 S3 O53 109.0(4) . . ?
O60 S4 O58 112.7(5) . . ?
O60 S4 O57 107.7(4) . . ?
O58 S4 O57 109.3(5) . . ?
O60 S4 O59 109.5(5) . . ?
O58 S4 O59 106.9(6) . . ?
O57 S4 O59 110.7(4) . . ?
O63 S5 O61 109.4(5) . . ?
O63 S5 O64 110.7(5) . . ?
O61 S5 O64 107.0(4) . . ?
O63 S5 O62 111.1(5) . . ?
O61 S5 O62 108.7(4) . . ?
O64 S5 O62 109.8(5) . . ?
O71 S8 O70 110.0(7) . . ?
O71 S8 O73 110.3(8) . . ?
O70 S8 O73 107.5(5) . . ?
O71 S8 O72 115.5(10) . . ?
O70 S8 O72 103.8(8) . . ?
O73 S8 O72 109.2(8) . . ?
O82 S11 O81 110.2(6) . . ?
O82 S11 O80 108.2(5) . . ?
O81 S11 O80 111.8(6) . . ?
O82 S11 O79 109.7(6) . . ?
O81 S11 O79 106.2(6) . . ?
O80 S11 O79 110.6(5) . . ?
P1 O1 Cu2 133.7(4) . . ?
P1 O1 Cu1 131.2(4) . . ?
Cu2 O1 Cu1 94.7(2) . . ?
P1 O2 Cu4 134.6(4) . . ?
P1 O2 Cu6 130.9(4) . . ?
Cu4 O2 Cu6 91.4(2) . . ?
P1 O3 Cu7 131.3(4) . . ?
P1 O3 Cu8 134.8(3) . . ?
Cu7 O3 Cu8 92.5(2) . . ?
P2 O4 Cu3 131.3(4) . . ?
P2 O4 Cu1 132.9(4) . . ?
Cu3 O4 Cu1 95.6(2) . . ?
P2 O5 Cu4 135.1(4) . . ?
P2 O5 Cu5 130.5(3) . . ?
Cu4 O5 Cu5 92.8(2) . . ?
P2 O6 Cu10 132.1(4) . . ?
P2 O6 Cu11 134.6(4) . . ?
Cu10 O6 Cu11 93.2(2) . . ?
P3 O7 Cu3 135.0(4) . . ?
P3 O7 Cu2 130.2(3) . . ?
Cu3 O7 Cu2 91.3(2) . . ?
P3 O8 Cu9 129.3(4) . . ?
P3 O8 Cu7 136.1(3) . . ?
Cu9 O8 Cu7 93.8(2) . . ?
P3 O9 Cu12 133.2(3) . . ?
P3 O9 Cu10 128.2(3) . . ?
Cu12 O9 Cu10 95.9(2) . . ?
P4 O10 Cu6 129.3(3) . . ?
P4 O10 Cu5 133.3(4) . . ?
Cu6 O10 Cu5 96.7(2) . . ?
P4 O11 Cu8 129.8(4) . . ?
P4 O11 Cu9 139.3(3) . . ?
Cu8 O11 Cu9 90.9(2) . . ?
P4 O12 Cu11 133.7(4) . . ?
P4 O12 Cu12 127.1(3) . . ?
Cu11 O12 Cu12 93.2(2) . . ?
P5 O13 Cu14 132.1(5) . . ?
P5 O13 Cu13 131.8(5) . . ?
Cu14 O13 Cu13 96.1(3) . . ?
P5 O14 Cu16 134.6(5) . . ?
P5 O14 Cu17 132.2(5) . . ?
Cu16 O14 Cu17 91.4(3) . . ?
P5 O15 Cu19 135.0(5) . . ?
P5 O15 Cu20 130.5(5) . . ?
Cu19 O15 Cu20 94.4(4) . . ?
P6 O16 Cu15 132.7(5) . . ?
P6 O16 Cu13 132.9(5) . . ?
Cu15 O16 Cu13 94.2(3) . . ?
P6 O17 Cu16 131.9(5) . . ?
P6 O17 Cu18 132.0(4) . . ?
Cu16 O17 Cu18 91.1(3) . . ?
P6 O18 Cu22 130.5(5) . . ?
P6 O18 Cu23 134.7(5) . . ?
Cu22 O18 Cu23 93.8(3) . . ?
P7 O19 Cu14 133.3(5) . . ?
P7 O19 Cu15 133.2(4) . . ?
Cu14 O19 Cu15 91.4(3) . . ?
P7 O20 Cu21 133.5(5) . . ?
P7 O20 Cu19 131.7(5) . . ?
Cu21 O20 Cu19 94.6(3) . . ?
P7 O21 Cu24 132.3(5) . . ?
P7 O21 Cu22 132.5(4) . . ?
Cu24 O21 Cu22 94.9(3) . . ?
P8 O22 Cu18 131.8(5) . . ?
P8 O22 Cu17 131.7(4) . . ?
Cu18 O22 Cu17 96.3(3) . . ?
P8 O23 Cu20 133.3(6) . . ?
P8 O23 Cu21 131.7(5) . . ?
Cu20 O23 Cu21 93.9(3) . . ?
P8 O24 Cu23 133.7(5) . . ?
P8 O24 Cu24 134.5(4) . . ?
Cu23 O24 Cu24 91.4(3) . . ?
Cu1 O25 Cu2 102.2(3) . . ?
Cu1 O25 Cu3 102.6(3) . . ?
Cu2 O25 Cu3 107.1(3) . . ?
Cu1 O25 H25B 114.6 . . ?
Cu2 O25 H25B 114.5 . . ?
Cu3 O25 H25B 114.5 . . ?
Cu4 O26 Cu1 122.9(3) . . ?
Cu4 O26 H26B 118.5 . . ?
Cu1 O26 H26B 118.6 . . ?
Cu2 O27 Cu7 122.3(3) . . ?
Cu2 O27 H27B 118.9 . . ?
Cu7 O27 H27B 118.8 . . ?
Cu3 O28 Cu10 121.6(3) . . ?
Cu3 O28 H28C 119.2 . . ?
Cu10 O28 H28C 119.2 . . ?
Cu6 O29 Cu4 108.9(3) . . ?
Cu6 O29 Cu5 100.6(3) . . ?
Cu4 O29 Cu5 104.7(3) . . ?
Cu6 O29 H29B 113.8 . . ?
Cu4 O29 H29B 113.9 . . ?
Cu5 O29 H29B 113.8 . . ?
Cu5 O30 Cu11 119.8(3) . . ?
Cu5 O30 H30D 120.1 . . ?
Cu11 O30 H30D 120.1 . . ?
Cu8 O31 Cu6 121.0(3) . . ?
Cu8 O31 H31A 119.4 . . ?
Cu6 O31 H31A 119.5 . . ?
Cu8 O32 Cu9 107.8(3) . . ?
Cu8 O32 Cu7 106.3(3) . . ?
Cu9 O32 Cu7 103.8(3) . . ?
Cu8 O32 H32B 112.8 . . ?
Cu9 O32 H32B 112.8 . . ?
Cu7 O32 H32B 112.7 . . ?
Cu9 O33 Cu12 121.4(3) . . ?
Cu9 O33 H33B 105.9 . . ?
Cu12 O33 H33B 128.4 . . ?
Cu11 O34 Cu10 103.0(3) . . ?
Cu11 O34 Cu12 107.8(3) . . ?
Cu10 O34 Cu12 102.2(3) . . ?
Cu11 O34 H34B 114.2 . . ?
Cu10 O34 H34B 114.2 . . ?
Cu12 O34 H34B 114.2 . . ?
Cu13 O35 Cu14 103.0(3) . . ?
Cu13 O35 Cu15 102.0(3) . . ?
Cu14 O35 Cu15 108.5(3) . . ?
Cu13 O35 H35B 114.0 . . ?
Cu14 O35 H35B 114.0 . . ?
Cu15 O35 H35B 114.0 . . ?
Cu16 O36 Cu13 123.4(4) . . ?
Cu16 O36 H36B 118.3 . . ?
Cu13 O36 H36B 118.3 . . ?
Cu19 O37 Cu14 122.5(4) . . ?
Cu19 O37 H37C 118.8 . . ?
Cu14 O37 H37C 118.7 . . ?
Cu15 O38 Cu22 120.5(4) . . ?
Cu15 O38 H38B 119.7 . . ?
Cu22 O38 H38B 119.8 . . ?
Cu17 O39 Cu16 104.6(3) . . ?
Cu17 O39 Cu18 100.4(3) . . ?
Cu16 O39 Cu18 107.3(3) . . ?
Cu17 O39 H39D 114.4 . . ?
Cu16 O39 H39D 114.4 . . ?
Cu18 O39 H39D 114.4 . . ?
Cu17 O40 Cu20 121.4(4) . . ?
Cu17 O40 H40A 119.2 . . ?
Cu20 O40 H40A 119.4 . . ?
Cu23 O41 Cu18 122.7(4) . . ?
Cu23 O41 H41B 118.7 . . ?
Cu18 O41 H41B 118.6 . . ?
Cu20 O42 Cu19 103.7(4) . . ?
Cu20 O42 Cu21 108.1(4) . . ?
Cu19 O42 Cu21 103.3(4) . . ?
Cu20 O42 H42B 113.6 . . ?
Cu19 O42 H42B 113.6 . . ?
Cu21 O42 H42B 113.6 . . ?
Cu24 O43 Cu21 122.7(4) . . ?
Cu24 O43 H43B 118.6 . . ?
Cu21 O43 H43B 118.7 . . ?
Cu23 O44 Cu22 106.5(3) . . ?
Cu23 O44 Cu24 106.0(3) . . ?
Cu22 O44 Cu24 102.6(3) . . ?
Cu23 O44 H44B 113.6 . . ?
Cu22 O44 H44B 113.6 . . ?
Cu24 O44 H44B 113.6 . . ?
S1 O45 Cu1 128.0(4) . . ?
S1 O46 Cu13 124.8(4) . . ?
S2 O49 Cu1 127.4(4) . . ?
S2 O50 Cu13 126.7(5) . . ?
S3 O53 Cu5 133.6(4) . . ?
S3 O55 Cu8 133.0(4) . 4_647 ?
S4 O57 Cu7 133.7(4) . . ?
S5 O61 Cu9 132.0(4) . . ?
S5 O64 Cu4 135.9(4) . 4_657 ?
O66 S6 O66 112.9(5) 2_757 . ?
O66 S6 O65 110.2(3) 2_757 . ?
O66 S6 O65 107.4(3) . . ?
O66 S6 O65 107.4(3) 2_757 2_757 ?
O66 S6 O65 110.2(3) . 2_757 ?
O65 S6 O65 108.7(5) . 2_757 ?
S6 O65 Cu10 127.3(4) . . ?
O68 S7 S7 64.7(4) 2_757 2_757 ?
O68 S7 O67 128.8(7) 2_757 . ?
S7 S7 O67 166.3(7) 2_757 . ?
O68 S7 O68 97.2(7) 2_757 . ?
S7 S7 O68 55.8(4) 2_757 . ?
O67 S7 O68 115.1(7) . . ?
O68 S7 O69 101.6(5) 2_757 . ?
S7 S7 O69 61.7(2) 2_757 . ?
O67 S7 O69 112.6(5) . . ?
O68 S7 O69 95.9(4) . . ?
S7 O67 Cu11 130.8(7) . . ?
S7 O68 S7 59.5(4) 2_757 . ?
S7 O69 S7 56.5(5) . 2_757 ?
Cu11 O11W H11B 109.1 . . ?
Cu11 O11W H11D 109.4 . . ?
H11B O11W H11D 109.5 . . ?
S8 O70 Cu17 134.1(6) . . ?
S8 O73 Cu23 126.9(6) . 4_656 ?
S9 S9 O76 79.8(6) 2_656 . ?
S9 S9 O75 68.4(9) 2_656 . ?
O76 S9 O75 102.6(10) . . ?
S9 S9 O74 162.0(9) 2_656 . ?
O76 S9 O74 118.1(9) . . ?
O75 S9 O74 107.0(12) . . ?
S9 S9 O75 61.3(7) 2_656 2_656 ?
O76 S9 O75 125.7(10) . 2_656 ?
O75 S9 O75 30.3(12) . 2_656 ?
O74 S9 O75 105.4(10) . 2_656 ?
S9 S9 O76 54.1(4) 2_656 2_656 ?
O76 S9 O76 100.7(7) . 2_656 ?
O75 S9 O76 111.5(8) . 2_656 ?
O74 S9 O76 116.2(8) . 2_656 ?
O75 S9 O76 86.5(7) 2_656 2_656 ?
S9 O74 Cu20 124.2(9) . . ?
O75 O75 S9 80.9(16) 2_656 . ?
O75 O75 S9 68.8(13) 2_656 2_656 ?
S9 O75 S9 50.3(6) . 2_656 ?
S9 O76 S9 46.0(4) . 2_656 ?
O78 S10 O78 100.1(9) 2_656 . ?
O78 S10 O77 105.3(5) 2_656 2_656 ?
O78 S10 O77 113.0(6) . 2_656 ?
O78 S10 O77 113.0(6) 2_656 . ?
O78 S10 O77 105.3(5) . . ?
O77 S10 O77 118.8(9) 2_656 . ?
S10 O77 Cu19 121.0(6) . . ?
S11 O79 Cu22 137.7(6) . . ?
O83 S12 O86 111.4(8) . . ?
O83 S12 O85 109.6(13) . . ?
O86 S12 O85 110.2(7) . . ?
O83 S12 O84 109.3(8) . . ?
O86 S12 O84 107.2(11) . . ?
O85 S12 O84 109.0(7) . . ?
S12 O83 Cu24 136.6(16) . . ?
S12 O85 Cu16 131.6(9) . 4_646 ?
O83' S12' O84' 103.8(18) . . ?
O83' S12' O85' 110(3) . . ?
O84' S12' O85' 109.6(11) . . ?
O83' S12' O86' 118(2) . . ?
O84' S12' O86' 114.8(11) . . ?
O85' S12' O86' 100.7(13) . . ?
S12' O83' Cu24 131(4) . . ?
Cu2 O1W H1WA 109.4 . . ?
Cu2 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 109.5 . . ?
Cu3 O2W H2WA 109.2 . . ?
Cu3 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
Cu6 O3W H3WA 109.1 . . ?
Cu6 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
Cu7 O4W H4WA 109.3 . . ?
Cu7 O4W H4WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
Cu12 O5W H5WA 109.3 . . ?
Cu12 O5W H5WB 109.2 . . ?
H5WA O5W H5WB 109.5 . . ?
Cu14 O6W H6WA 109.3 . . ?
Cu14 O6W H6WB 109.3 . . ?
H6WA O6W H6WB 109.5 . . ?
Cu15 O7W H7WA 109.2 . . ?
Cu15 O7W H7WB 109.3 . . ?
H7WA O7W H7WB 109.5 . . ?
Cu18 O8W H8WA 109.5 . . ?
Cu18 O8W H8WB 109.3 . . ?
H8WA O8W H8WB 109.4 . . ?
Cu21 O9W H9WA 108.8 . . ?
Cu21 O9W H9WB 109.8 . . ?
H9WA O9W H9WB 109.5 . . ?
Cu22 O10W H10D 109.1 . . ?
Cu22 O10W H10E 109.6 . . ?
H10D O10W H10E 109.5 . . ?
C1 N1 C2 114.0(7) . . ?
C1 N1 H1C 108.7 . . ?
C2 N1 H1C 108.7 . . ?
C1 N1 H1D 108.7 . . ?
C2 N1 H1D 108.7 . . ?
H1C N1 H1D 107.6 . . ?
C11 N2 C10 113.5(7) . . ?
C11 N2 H2B 108.9 . . ?
C10 N2 H2B 108.9 . . ?
C11 N2 H2C 108.9 . . ?
C10 N2 H2C 108.9 . . ?
H2B N2 H2C 107.7 . . ?
C19 N3 C20 115.6(8) . . ?
C19 N3 H3D 108.4 . . ?
C20 N3 H3D 108.4 . . ?
C19 N3 H3E 108.4 . . ?
C20 N3 H3E 108.4 . . ?
H3D N3 H3E 107.4 . . ?
C29 N4 C28 116.5(8) . . ?
C29 N4 H4A 108.2 . . ?
C28 N4 H4A 108.2 . . ?
C29 N4 H4B 108.2 . . ?
C28 N4 H4B 108.2 . . ?
H4A N4 H4B 107.3 . . ?
C37 N5 C38 116.2(10) . . ?
C37 N5 H5B 108.2 . . ?
C38 N5 H5B 108.2 . . ?
C37 N5 H5C 108.2 . . ?
C38 N5 H5C 108.2 . . ?
H5B N5 H5C 107.4 . . ?
C47 N6 C46 116.4(10) . . ?
C47 N6 H6B 108.2 . . ?
C46 N6 H6B 108.2 . . ?
C47 N6 H6C 108.2 . . ?
C46 N6 H6C 108.2 . . ?
H6B N6 H6C 107.3 . . ?
C56 N7 C55 117.5(12) . . ?
C56 N7 H7B 107.9 . . ?
C55 N7 H7B 107.9 . . ?
C56 N7 H7C 107.9 . . ?
C55 N7 H7C 107.9 . . ?
H7B N7 H7C 107.2 . . ?
C64 N8 C65 114.7(10) . . ?
C64 N8 H8B 108.6 . . ?
C65 N8 H8B 108.6 . . ?
C64 N8 H8C 108.6 . . ?
C65 N8 H8C 108.6 . . ?
H8B N8 H8C 107.6 . . ?
N1 C1 P1 112.3(6) . . ?
N1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C4 C2 N1 111.2(8) . . ?
C4 C2 C3 114.6(9) . . ?
N1 C2 C3 106.6(9) . . ?
C4 C2 H2A 108.1 . . ?
N1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 121.4(7) . . ?
C9 C4 C2 118.6(7) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
N2 C10 P2 112.5(6) . . ?
N2 C10 H10A 109.1 . . ?
P2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
P2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C13 114.4(8) . . ?
N2 C11 C12 107.7(9) . . ?
C13 C11 C12 111.8(9) . . ?
N2 C11 H11A 107.5 . . ?
C13 C11 H11A 107.5 . . ?
C12 C11 H11A 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 116.3(10) . . ?
C18 C13 C11 122.5(8) . . ?
C14 C13 C11 120.8(8) . . ?
C15 C14 C13 122.6(11) . . ?
C15 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
C14 C15 C16 119.8(11) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 118.8(12) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 120.2(11) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C13 C18 C17 122.0(10) . . ?
C13 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
N3 C19 P3 112.2(6) . . ?
N3 C19 H19A 109.2 . . ?
P3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
P3 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C22 C20 N3 110.4(10) . . ?
C22 C20 C21 111.8(11) . . ?
N3 C20 C21 107.1(9) . . ?
C22 C20 H20A 109.2 . . ?
N3 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C20 120.5(9) . . ?
C27 C22 C20 119.5(9) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
N4 C28 P4 113.3(6) . . ?
N4 C28 H28A 108.9 . . ?
P4 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
P4 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C31 C29 N4 112.6(9) . . ?
C31 C29 C30 116.6(9) . . ?
N4 C29 C30 108.3(9) . . ?
C31 C29 H29A 106.2 . . ?
N4 C29 H29A 106.2 . . ?
C30 C29 H29A 106.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C29 119.4(7) . . ?
C36 C31 C29 120.5(7) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
N5 C37 P5 115.0(9) . . ?
N5 C37 H37A 108.5 . . ?
P5 C37 H37A 108.5 . . ?
N5 C37 H37B 108.5 . . ?
P5 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C40 C38 C39 115.0(12) . . ?
C40 C38 N5 114.9(10) . . ?
C39 C38 N5 106.5(11) . . ?
C40 C38 H38A 106.6 . . ?
C39 C38 H38A 106.6 . . ?
N5 C38 H38A 106.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C38 121.0(8) . . ?
C45 C40 C38 119.0(8) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C40 C45 H45A 120.0 . . ?
N6 C46 P6 111.9(9) . . ?
N6 C46 H46A 109.2 . . ?
P6 C46 H46A 109.2 . . ?
N6 C46 H46B 109.2 . . ?
P6 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C49 C47 N6 113.4(10) . . ?
C49 C47 C48 112.0(11) . . ?
N6 C47 C48 106.8(12) . . ?
C49 C47 H47A 108.2 . . ?
N6 C47 H47A 108.2 . . ?
C48 C47 H47A 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C47 120.7(6) . . ?
C54 C49 C47 119.3(6) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
N7 C55 P7 111.8(8) . . ?
N7 C55 H55A 109.3 . . ?
P7 C55 H55A 109.3 . . ?
N7 C55 H55B 109.3 . . ?
P7 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C58 C56 N7 108.5(13) . . ?
C58 C56 C57 111.3(13) . . ?
N7 C56 C57 109.5(13) . . ?
C58 C56 H56A 109.2 . . ?
N7 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C56 113.0(12) . . ?
C63 C58 C56 127.0(12) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C58 C63 H63A 120.0 . . ?
N8 C64 P8 115.7(8) . . ?
N8 C64 H64A 108.4 . . ?
P8 C64 H64A 108.4 . . ?
N8 C64 H64B 108.4 . . ?
P8 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
C67 C65 N8 111.5(10) . . ?
C67 C65 C66 116.1(13) . . ?
N8 C65 C66 105.8(12) . . ?
C67 C65 H65A 107.7 . . ?
N8 C65 H65A 107.7 . . ?
C66 C65 H65A 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C65 119.4(10) . . ?
C72 C67 C65 120.6(10) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C67 C72 H72A 120.0 . . ?
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 O26 1.908(6) . ?
Cu1 O25 1.950(6) . ?
Cu1 O49 2.121(7) . ?
Cu1 O4 2.133(6) . ?
Cu1 O1 2.167(6) . ?
Cu1 O45 2.253(7) . ?
Cu1 Cu2 3.0583(14) . ?
Cu2 O27 1.887(6) . ?
Cu2 O25 1.979(6) . ?
Cu2 O1 1.989(6) . ?
Cu2 O1W 2.007(7) . ?
Cu2 O7 2.251(6) . ?
Cu3 O28 1.904(6) . ?
Cu3 O25 1.979(6) . ?
Cu3 O4 2.004(6) . ?
Cu3 O2W 2.044(7) . ?
Cu3 O7 2.199(6) . ?
Cu4 O26 1.896(6) . ?
Cu4 O29 1.955(6) . ?
Cu4 O64 2.044(7) 4_647 ?
Cu4 O5 2.088(6) . ?
Cu4 O2 2.089(6) . ?
Cu5 O30 1.896(6) . ?
Cu5 O29 1.963(6) . ?
Cu5 O53 1.978(6) . ?
Cu5 O10 2.015(5) . ?
Cu5 O5 2.197(6) . ?
Cu5 Cu6 3.0012(14) . ?
Cu6 O31 1.900(6) . ?
Cu6 O29 1.937(6) . ?
Cu6 O10 2.003(6) . ?
Cu6 O3W 2.006(7) . ?
Cu6 O2 2.328(6) . ?
Cu7 O27 1.904(6) . ?
Cu7 O32 1.967(6) . ?
Cu7 O3 2.004(6) . ?
Cu7 O57 2.028(7) . ?
Cu7 O8 2.253(6) . ?
Cu7 O4W 2.588(8) . ?
Cu8 O31 1.894(6) . ?
Cu8 O32 1.925(6) . ?
Cu8 O11 2.009(6) . ?
Cu8 O55 2.022(7) 4_657 ?
Cu8 O3 2.298(6) . ?
Cu9 O33 1.923(6) . ?
Cu9 O32 1.951(6) . ?
Cu9 O8 1.963(6) . ?
Cu9 O61 1.967(6) . ?
Cu9 O11 2.373(6) . ?
Cu10 O28 1.914(6) . ?
Cu10 O34 1.988(5) . ?
Cu10 O65 2.005(6) . ?
Cu10 O6 2.009(6) . ?
Cu10 O9 2.233(6) . ?
Cu11 O30 1.900(6) . ?
Cu11 O11W 1.954(11) . ?
Cu11 O34 1.955(6) . ?
Cu11 O12 1.972(6) . ?
Cu11 O67 1.982(11) . ?
Cu11 O6 2.233(6) . ?
Cu12 O33 1.951(6) . ?
Cu12 O9 1.953(6) . ?
Cu12 O5W 1.989(7) . ?
Cu12 O34 2.015(6) . ?
Cu12 O12 2.422(6) . ?
Cu13 O36 1.893(7) . ?
Cu13 O35 1.958(7) . ?
Cu13 O13 2.139(9) . ?
Cu13 O46 2.151(7) . ?
Cu13 O16 2.178(7) . ?
Cu13 O50 2.219(7) . ?
Cu14 O37 1.916(9) . ?
Cu14 O35 1.960(7) . ?
Cu14 O13 1.982(7) . ?
Cu14 O6W 2.030(9) . ?
Cu14 O19 2.237(7) . ?
Cu15 O38 1.916(7) . ?
Cu15 O35 1.985(7) . ?
Cu15 O16 2.002(7) . ?
Cu15 O7W 2.056(8) . ?
Cu15 O19 2.237(8) . ?
Cu16 O36 1.883(6) . ?
Cu16 O39 1.946(7) . ?
Cu16 O85' 2.06(2) 4_656 ?
Cu16 O17 2.089(8) . ?
Cu16 O14 2.129(8) . ?
Cu16 O85 2.176(13) 4_656 ?
Cu17 O40 1.882(8) . ?
Cu17 O39 1.941(7) . ?
Cu17 O70 1.996(9) . ?
Cu17 O22 2.045(8) . ?
Cu17 O14 2.169(7) . ?
Cu17 Cu18 3.0065(19) . ?
Cu18 O41 1.887(8) . ?
Cu18 O39 1.972(7) . ?
Cu18 O22 1.991(7) . ?
Cu18 O8W 1.999(8) . ?
Cu18 O17 2.324(7) . ?
Cu19 O37 1.893(9) . ?
Cu19 O15 1.967(8) . ?
Cu19 O42 1.967(8) . ?
Cu19 O77 2.074(9) . ?
Cu19 O20 2.252(8) . ?
Cu20 O40 1.915(9) . ?
Cu20 O42 1.941(9) . ?
Cu20 O23 1.993(8) . ?
Cu20 O74 2.070(14) . ?
Cu20 O15 2.214(8) . ?
Cu21 O43 1.922(9) . ?
Cu21 O20 1.969(8) . ?
Cu21 O9W 1.991(11) . ?
Cu21 O42 1.997(9) . ?
Cu21 O23 2.358(9) . ?
Cu22 O38 1.922(7) . ?
Cu22 O44 1.971(7) . ?
Cu22 O18 1.994(8) . ?
Cu22 O79 2.008(8) . ?
Cu22 O21 2.209(8) . ?
Cu22 O10W 2.508(11) . ?
Cu23 O41 1.869(8) . ?
Cu23 O44 1.947(7) . ?
Cu23 O24 1.997(8) . ?
Cu23 O73 2.027(9) 4_646 ?
Cu23 O18 2.297(8) . ?
Cu24 O43 1.890(8) . ?
Cu24 O21 1.966(7) . ?
Cu24 O44 1.977(7) . ?
Cu24 O83 2.03(2) . ?
Cu24 O83' 2.07(5) . ?
Cu24 O24 2.369(8) . ?
P1 O2 1.507(6) . ?
P1 O3 1.510(6) . ?
P1 O1 1.517(6) . ?
P1 C1 1.830(9) . ?
P2 O6 1.508(7) . ?
P2 O5 1.517(6) . ?
P2 O4 1.518(6) . ?
P2 C10 1.825(8) . ?
P3 O7 1.502(6) . ?
P3 O8 1.522(6) . ?
P3 O9 1.534(6) . ?
P3 C19 1.836(9) . ?
P4 O11 1.515(6) . ?
P4 O12 1.518(6) . ?
P4 O10 1.546(6) . ?
P4 C28 1.818(8) . ?
P5 O14 1.507(8) . ?
P5 O15 1.526(9) . ?
P5 O13 1.532(8) . ?
P5 C37 1.801(12) . ?
P6 O17 1.502(8) . ?
P6 O18 1.524(8) . ?
P6 O16 1.528(7) . ?
P6 C46 1.799(11) . ?
P7 O19 1.488(8) . ?
P7 O20 1.509(9) . ?
P7 O21 1.527(8) . ?
P7 C55 1.808(13) . ?
P8 O24 1.495(8) . ?
P8 O23 1.500(8) . ?
P8 O22 1.526(8) . ?
P8 C64 1.783(11) . ?
S1 O47 1.463(8) . ?
S1 O48 1.477(8) . ?
S1 O46 1.490(7) . ?
S1 O45 1.491(7) . ?
S2 O52 1.448(8) . ?
S2 O51 1.465(8) . ?
S2 O50 1.475(8) . ?
S2 O49 1.502(7) . ?
S3 O54 1.430(8) . ?
S3 O55 1.451(7) . ?
S3 O56 1.470(8) . ?
S3 O53 1.494(6) . ?
S4 O60 1.432(7) . ?
S4 O58 1.449(9) . ?
S4 O57 1.481(7) . ?
S4 O59 1.486(8) . ?
S5 O63 1.450(8) . ?
S5 O61 1.468(7) . ?
S5 O64 1.471(7) . ?
S5 O62 1.507(9) . ?
S8 O71 1.414(13) . ?
S8 O70 1.474(10) . ?
S8 O73 1.477(9) . ?
S8 O72 1.560(17) . ?
S11 O82 1.440(9) . ?
S11 O81 1.442(9) . ?
S11 O80 1.456(9) . ?
S11 O79 1.479(9) . ?
O25 H25B 0.8505 . ?
O26 H26B 0.8502 . ?
O27 H27B 0.8502 . ?
O28 H28C 0.8499 . ?
O29 H29B 0.8502 . ?
O30 H30D 0.8501 . ?
O31 H31A 0.8497 . ?
O32 H32B 0.8500 . ?
O33 H33B 0.8499 . ?
O34 H34B 0.8501 . ?
O35 H35B 0.8496 . ?
O36 H36B 0.8501 . ?
O37 H37C 0.8501 . ?
O38 H38B 0.8502 . ?
O39 H39D 0.8501 . ?
O40 H40A 0.8500 . ?
O41 H41B 0.8496 . ?
O42 H42B 0.8500 . ?
O43 H43B 0.8499 . ?
O44 H44B 0.8498 . ?
S6 O66 1.440(6) 2_757 ?
S6 O66 1.440(6) . ?
S6 O65 1.511(6) . ?
S6 O65 1.511(6) 2_757 ?
S7 O68 1.380(9) 2_757 ?
S7 S7 1.438(9) 2_757 ?
S7 O67 1.504(10) . ?
S7 O68 1.508(6) . ?
S7 O69 1.518(8) . ?
O11W H11B 0.8501 . ?
O11W H11D 0.8501 . ?
S9 S9 1.278(10) 2_656 ?
S9 O76 1.439(8) . ?
S9 O75 1.458(11) . ?
S9 O74 1.476(10) . ?
S9 O75 1.544(18) 2_656 ?
S9 O76 1.747(11) 2_656 ?
O75 O75 0.79(3) 2_656 ?
S10 O78 1.541(9) 2_656 ?
S10 O78 1.542(9) . ?
S10 O77 1.588(10) 2_656 ?
S10 O77 1.588(10) . ?
S10' S10' 2.037(17) 2_656 ?
S12 O83 1.479(9) . ?
S12 O86 1.486(11) . ?
S12 O85 1.490(11) . ?
S12 O84 1.500(10) . ?
S12' O83' 1.503(11) . ?
S12' O84' 1.519(11) . ?
S12' O85' 1.530(13) . ?
S12' O86' 1.556(13) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8501 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8497 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
O7W H7WA 0.8497 . ?
O7W H7WB 0.8502 . ?
O8W H8WA 0.8501 . ?
O8W H8WB 0.8500 . ?
O9W H9WA 0.8501 . ?
O9W H9WB 0.8500 . ?
O10W H10D 0.8498 . ?
O10W H10E 0.8497 . ?
N1 C1 1.471(12) . ?
N1 C2 1.525(11) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N2 C11 1.485(12) . ?
N2 C10 1.495(11) . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 C19 1.484(12) . ?
N3 C20 1.487(13) . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N4 C29 1.486(12) . ?
N4 C28 1.488(11) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 C37 1.455(15) . ?
N5 C38 1.525(15) . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 C47 1.467(12) . ?
N6 C46 1.536(16) . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N7 C56 1.467(17) . ?
N7 C55 1.477(15) . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N8 C64 1.448(15) . ?
N8 C65 1.550(14) . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.515(12) . ?
C2 C3 1.576(15) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.487(15) . ?
C11 C12 1.528(14) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.392(7) . ?
C13 C14 1.393(7) . ?
C14 C15 1.390(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.397(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.479(16) . ?
C20 C21 1.554(17) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.468(14) . ?
C29 C30 1.558(15) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.478(16) . ?
C38 C39 1.519(12) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C49 1.457(12) . ?
C47 C48 1.514(13) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.468(19) . ?
C56 C57 1.57(2) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C67 1.467(17) . ?
C65 C66 1.56(2) . ?
C65 H65A 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 -0.210 -0.008 5915 1398 '140 H2 O'
2 0.145 0.125 0.385 15 7 ' '
3 0.217 0.302 0.149 43 18 ' '
4 0.283 0.802 0.851 43 18 ' '
5 0.355 0.625 0.615 16 7 ' '
6 0.645 0.625 0.385 15 7 ' '
7 0.717 0.802 0.149 43 18 ' '
8 0.783 0.302 0.851 43 18 ' '
9 0.855 0.125 0.615 16 7 ' '
