#------------------------------------------------------------------------------
#$Date: 2024-09-04 11:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572466.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_1572466
loop_
_publ_author_name
'Alayoglu, Pinar'
'Rathnayaka, Suresh C.'
'Chang, Tieyan'
'Wang, SuYin Grass'
'Chen, Yu-Sheng'
'Mankad, Neal P.'
_publ_section_title
;
 Cu site differentiation in tetracopper(i) sulfide clusters enables
 biomimetic N₂O reduction.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13668
_journal_page_last               13675
_journal_paper_doi               10.1039/d4sc00701h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C96 H84 Cu4 N4 P8 S, 2(F6 P), 6(C3 H6 O), H2 O'
_chemical_formula_sum            'C114 H122 Cu4 F12 N4 O7 P10 S'
_chemical_formula_weight         2484.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6516(7)
_cell_length_b                   27.2272(13)
_cell_length_c                   29.4109(14)
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    77.15
_cell_measurement_theta_max      14.91
_cell_measurement_theta_min      2.29
_cell_volume                     11556.4(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      77.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40633
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            199458
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        14.111
_diffrn_reflns_theta_max         18.292
_diffrn_reflns_theta_min         0.804
_exptl_absorpt_coefficient_mu    0.215
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 11810 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(14)
_refine_ls_extinction_coef       0.0061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         41340
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+0.1630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                31031
_reflns_number_total             41340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00701h8.cif
_cod_data_source_block           s12_m
_cod_database_code               1572466
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O00Q(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N00L(H00L), N00M(H00M), N00R(H00R), C00Y(H00Y), N010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C019(H019),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C025(H025), C026(H026), C028(H028),
 C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02L(H02L), C02N(H02N),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C031(H031), C032(H032), C033(H033), C035(H035), C036(H036),
 C037(H037), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03E(H03E),
 C03I(H03I), C03J(H03J), C03K(H03K), C03M(H03M), C03N(H03N), C03O(H03O),
 C03Q(H03Q), C03S(H03S), C03U(H03U), C03V(H03V), C03X(H03X), C03Z(H03Z)
2.c Idealised Me refined as rotating group:
 C03D(H03R,H03T,H03W), C03P(H03D,H03F,H03G), C03R(H03H,H03L,H03P), C03Y(H03Y,H,
 HA), C041(H04J,H04K,H04L), C042(H04D,H04E,H04F), C043(H04A,H04B,H04C),
 C044(H04S,H04T,H04U), C045(H04M,H04N,H04O), C046(H04G,H04H,H04I), C047(H04P,
 H04Q,H04R), C048(H04V,H04W,H04X)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Cu01 Cu 0.49181(3) 0.19123(2) 0.43448(2) 0.02180(11) Uani 1 1 d . . . . .
Cu02 Cu 0.54969(3) 0.24456(2) 0.50952(2) 0.02150(11) Uani 1 1 d . . . . .
Cu03 Cu 0.52657(4) 0.30992(2) 0.39054(2) 0.02306(11) Uani 1 1 d . . . . .
Cu04 Cu 0.51078(3) 0.33605(2) 0.49155(2) 0.02256(11) Uani 1 1 d . . . . .
P005 P 0.69869(7) 0.25632(4) 0.53528(4) 0.0219(2) Uani 1 1 d . . . . .
P006 P 0.61913(8) 0.34922(4) 0.55501(4) 0.0226(2) Uani 1 1 d . . . . .
P007 P 0.44881(8) 0.21165(4) 0.55020(4) 0.0239(2) Uani 1 1 d . . . . .
P008 P 0.56704(8) 0.16594(4) 0.37831(4) 0.0221(2) Uani 1 1 d . . . . .
P009 P 0.42273(8) 0.13723(4) 0.47589(4) 0.0232(2) Uani 1 1 d . . . . .
P00A P 0.43463(8) 0.40402(4) 0.46017(4) 0.0232(2) Uani 1 1 d . . . . .
P00B P 0.53547(7) 0.26111(4) 0.32931(4) 0.0213(2) Uani 1 1 d . . . . .
S00C S 0.46215(7) 0.27213(4) 0.44401(4) 0.0233(2) Uani 1 1 d . . . . .
P00D P 0.52874(8) 0.39077(4) 0.37922(4) 0.0240(2) Uani 1 1 d . . . . .
P00E P 0.71152(10) 0.02993(5) 0.16662(5) 0.0364(3) Uani 1 1 d . . . . .
P00F P 0.47311(12) 0.25203(8) 0.82685(8) 0.0539(5) Uani 1 1 d . . . . .
O00G O 0.4461(3) 0.52302(14) 0.37423(14) 0.0367(8) Uani 1 1 d . . . . .
F00H F 0.8106(3) 0.04221(17) 0.19635(15) 0.0570(10) Uani 1 1 d . . . . .
F00I F 0.6858(3) 0.00105(17) 0.20961(13) 0.0525(9) Uani 1 1 d . . . . .
F00J F 0.6119(3) 0.01791(16) 0.13736(14) 0.0537(9) Uani 1 1 d . . . . .
F00K F 0.7529(4) -0.01886(15) 0.14860(14) 0.0609(11) Uani 1 1 d . . . . .
N00L N 0.6980(3) 0.30469(13) 0.57122(14) 0.0237(7) Uani 1 1 d . . . . .
H00L H 0.737338 0.306567 0.597403 0.028 Uiso 1 1 calc R U . . .
N00M N 0.4125(3) 0.15617(15) 0.52967(14) 0.0274(8) Uani 1 1 d . . . . .
H00M H 0.387201 0.136191 0.547483 0.033 Uiso 1 1 calc R U . . .
F00N F 0.6701(3) 0.07825(17) 0.18541(18) 0.0694(13) Uani 1 1 d . . . . .
O00O O 0.8770(3) 0.33446(16) 0.62836(17) 0.0474(10) Uani 1 1 d . . . . .
F00P F 0.7367(3) 0.05903(16) 0.12371(16) 0.0617(11) Uani 1 1 d . . . . .
O00Q O 0.3001(3) 0.10154(18) 0.58032(17) 0.0474(10) Uani 1 1 d G . . . .
H00A H 0.309850 0.103729 0.609623 0.071 Uiso 1 1 d G U . . .
H00B H 0.245861 0.113051 0.572053 0.071 Uiso 1 1 d G U . . .
N00R N 0.5945(3) 0.20714(14) 0.33947(14) 0.0244(7) Uani 1 1 d . . . . .
H00R H 0.639863 0.200538 0.324350 0.029 Uiso 1 1 calc R U . . .
C00S C 0.6775(3) 0.13859(16) 0.40266(16) 0.0235(8) Uani 1 1 d . . . . .
F00T F 0.4183(4) 0.2517(3) 0.77570(18) 0.089(2) Uani 1 1 d . . . . .
O00U O 0.6186(4) 0.17640(19) 0.24535(19) 0.0580(13) Uani 1 1 d . . . . .
C00V C 0.5727(3) 0.36183(17) 0.60724(16) 0.0256(8) Uani 1 1 d . . . . .
F00W F 0.5295(4) 0.25142(18) 0.8773(2) 0.0838(18) Uani 1 1 d . . . . .
F00X F 0.3878(4) 0.2745(3) 0.84366(17) 0.091(2) Uani 1 1 d . . . . .
C00Y C 0.5004(4) -0.0038(2) 0.4547(2) 0.0394(12) Uani 1 1 d . . . . .
H00Y H 0.489166 -0.027340 0.430515 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.5105(3) 0.11677(17) 0.34210(17) 0.0268(9) Uani 1 1 d . . . . .
N010 N 0.4869(3) 0.42676(14) 0.41758(14) 0.0254(7) Uani 1 1 d . . . . .
H010 H 0.492401 0.458816 0.415347 0.030 Uiso 1 1 calc R U . . .
C011 C 0.4142(3) 0.11709(19) 0.3310(2) 0.0343(10) Uani 1 1 d . . . . .
H011 H 0.379650 0.141139 0.344153 0.041 Uiso 1 1 calc R U . . .
C012 C 0.5329(4) 0.06482(19) 0.5251(2) 0.0333(10) Uani 1 1 d . . . . .
H012 H 0.544359 0.088129 0.549431 0.040 Uiso 1 1 calc R U . . .
C013 C 0.2484(4) 0.09042(19) 0.4633(2) 0.0341(10) Uani 1 1 d . . . . .
H013 H 0.273705 0.069078 0.487792 0.041 Uiso 1 1 calc R U . . .
C014 C 0.4699(4) 0.4301(2) 0.28922(19) 0.0368(11) Uani 1 1 d . . . . .
H014 H 0.528817 0.445426 0.291828 0.044 Uiso 1 1 calc R U . . .
C015 C 0.2983(4) 0.3850(2) 0.2804(2) 0.0419(12) Uani 1 1 d . . . . .
H015 H 0.239678 0.369376 0.277556 0.050 Uiso 1 1 calc R U . . .
C016 C 0.6779(3) 0.09804(17) 0.43148(17) 0.0293(9) Uani 1 1 d . . . . .
H016 H 0.621037 0.085107 0.437560 0.035 Uiso 1 1 calc R U . . .
C017 C 0.3123(3) 0.39940(19) 0.43522(17) 0.0283(9) Uani 1 1 d . . . . .
C018 C 0.7600(3) 0.20895(16) 0.57080(16) 0.0246(8) Uani 1 1 d . . . . .
C019 C 0.5782(4) 0.0192(2) 0.5295(2) 0.0453(14) Uani 1 1 d . . . . .
H019 H 0.620413 0.011625 0.556846 0.054 Uiso 1 1 calc R U . . .
C01A C 0.3042(3) 0.12653(17) 0.44801(17) 0.0275(9) Uani 1 1 d . . . . .
F01B F 0.4315(4) 0.1987(2) 0.8368(2) 0.0870(17) Uani 1 1 d . . . . .
C01C C 0.6359(3) 0.42028(18) 0.37116(17) 0.0288(9) Uani 1 1 d . . . . .
C01D C 0.4486(3) 0.40248(17) 0.32548(18) 0.0293(9) Uani 1 1 d . . . . .
C01E C 0.4209(3) 0.24456(17) 0.29879(16) 0.0260(8) Uani 1 1 d . . . . .
C01F C 0.1567(4) 0.0858(2) 0.4427(2) 0.0420(13) Uani 1 1 d . . . . .
H01F H 0.119424 0.061136 0.453153 0.050 Uiso 1 1 calc R U . . .
C01G C 0.2642(4) 0.4402(2) 0.4148(2) 0.0351(10) Uani 1 1 d . . . . .
H01G H 0.293637 0.471374 0.416951 0.042 Uiso 1 1 calc R U . . .
C01H C 0.5827(4) 0.3458(2) 0.22146(19) 0.0353(11) Uani 1 1 d . . . . .
H01H H 0.547557 0.367102 0.199511 0.042 Uiso 1 1 calc R U . . .
C01I C 0.3786(4) 0.5023(2) 0.55662(19) 0.0376(12) Uani 1 1 d . . . . .
H01I H 0.331988 0.507022 0.575015 0.045 Uiso 1 1 calc R U . . .
C01J C 0.4788(4) 0.3779(2) 0.6806(2) 0.0414(12) Uani 1 1 d . . . . .
H01J H 0.446922 0.383336 0.705617 0.050 Uiso 1 1 calc R U . . .
C01K C 0.5595(4) 0.0819(2) 0.3223(2) 0.0424(13) Uani 1 1 d . . . . .
H01K H 0.625327 0.081654 0.329033 0.051 Uiso 1 1 calc R U . . .
C01L C 0.3685(4) 0.0824(2) 0.3008(2) 0.0430(13) Uani 1 1 d . . . . .
H01L H 0.302743 0.082848 0.293481 0.052 Uiso 1 1 calc R U . . .
C01M C 0.4073(4) 0.2226(2) 0.25535(19) 0.0344(10) Uani 1 1 d . . . . .
H01M H 0.458284 0.217657 0.239834 0.041 Uiso 1 1 calc R U . . .
C01N C 0.5911(3) 0.28851(16) 0.28482(16) 0.0243(8) Uani 1 1 d . . . . .
C01O C 0.7783(3) 0.27407(17) 0.49735(17) 0.0275(9) Uani 1 1 d . . . . .
C01P C 0.6527(4) 0.47006(18) 0.37706(19) 0.0332(10) Uani 1 1 d . . . . .
H01P H 0.606868 0.490542 0.386435 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.5160(4) 0.48793(17) 0.50398(17) 0.0296(9) Uani 1 1 d . . . . .
H01Q H 0.564033 0.482848 0.486532 0.036 Uiso 1 1 calc R U . . .
C01R C 0.3620(4) 0.3801(2) 0.32069(19) 0.0347(10) Uani 1 1 d . . . . .
H01R H 0.346514 0.361243 0.345433 0.042 Uiso 1 1 calc R U . . .
C01S C 0.7516(4) 0.16166(19) 0.5523(2) 0.0366(11) Uani 1 1 d . . . . .
H01S H 0.720536 0.156790 0.521515 0.044 Uiso 1 1 calc R U . . .
C01T C 0.4175(5) 0.0474(2) 0.2813(2) 0.0453(14) Uani 1 1 d . . . . .
H01T H 0.386190 0.023846 0.260409 0.054 Uiso 1 1 calc R U . . .
C01U C 0.7616(3) 0.15730(19) 0.39426(19) 0.0314(10) Uani 1 1 d . . . . .
H01U H 0.762246 0.185099 0.374794 0.038 Uiso 1 1 calc R U . . .
C01V C 0.3702(4) 0.46414(18) 0.52434(18) 0.0310(10) Uani 1 1 d . . . . .
H01V H 0.317732 0.443059 0.520599 0.037 Uiso 1 1 calc R U . . .
C01W C 0.4067(4) 0.53724(19) 0.3368(2) 0.0357(11) Uani 1 1 d . . . . .
C01X C 0.4824(3) 0.20091(19) 0.61156(17) 0.0304(9) Uani 1 1 d . . . . .
C01Y C 0.7613(4) 0.07631(19) 0.45146(19) 0.0335(10) Uani 1 1 d . . . . .
H01Y H 0.761407 0.048719 0.471250 0.040 Uiso 1 1 calc R U . . .
C01Z C 0.3456(3) 0.2528(2) 0.32114(19) 0.0335(10) Uani 1 1 d . . . . .
H01Z H 0.354407 0.268668 0.350355 0.040 Uiso 1 1 calc R U . . .
C020 C 0.4049(5) 0.4354(2) 0.2487(2) 0.0437(13) Uani 1 1 d . . . . .
H020 H 0.419116 0.454764 0.224019 0.052 Uiso 1 1 calc R U . . .
C021 C 0.5619(4) -0.0141(2) 0.4948(2) 0.0446(14) Uani 1 1 d . . . . .
H021 H 0.592965 -0.044869 0.498068 0.054 Uiso 1 1 calc R U . . .
C022 C 0.7353(4) 0.4905(2) 0.36952(19) 0.0353(11) Uani 1 1 d . . . . .
H022 H 0.745516 0.524787 0.373505 0.042 Uiso 1 1 calc R U . . .
C023 C 0.8448(4) 0.1353(2) 0.4144(2) 0.0388(12) Uani 1 1 d . . . . .
H023 H 0.902106 0.148116 0.408745 0.047 Uiso 1 1 calc R U . . .
O024 O 0.3409(4) 0.0951(3) 0.6770(2) 0.0767(18) Uani 1 1 d . . . . .
C025 C 0.4538(5) 0.5326(2) 0.5617(2) 0.0402(12) Uani 1 1 d . . . . .
H025 H 0.458662 0.558737 0.583422 0.048 Uiso 1 1 calc R U . . .
C026 C 0.5778(3) 0.32729(19) 0.64212(18) 0.0306(9) Uani 1 1 d . . . . .
H026 H 0.613515 0.298323 0.641113 0.037 Uiso 1 1 calc R U . . .
C027 C 0.6917(3) 0.40152(16) 0.54687(17) 0.0268(9) Uani 1 1 d . . . . .
C028 C 0.3196(5) 0.4124(2) 0.2448(2) 0.0460(14) Uani 1 1 d . . . . .
H028 H 0.275717 0.415649 0.217155 0.055 Uiso 1 1 calc R U . . .
F029 F 0.5157(6) 0.3026(3) 0.8177(3) 0.146(4) Uani 1 1 d . . . . .
C02A C 0.3188(5) 0.2079(3) 0.2347(2) 0.0493(15) Uani 1 1 d . . . . .
H02A H 0.309165 0.192714 0.205242 0.059 Uiso 1 1 calc R U . . .
C02B C 0.5303(4) 0.3350(2) 0.67876(18) 0.0336(10) Uani 1 1 d . . . . .
H02B H 0.533024 0.311085 0.702467 0.040 Uiso 1 1 calc R U . . .
C02C C 0.3539(4) 0.29578(19) 0.56858(19) 0.0329(10) Uani 1 1 d . . . . .
H02C H 0.410271 0.304691 0.587949 0.039 Uiso 1 1 calc R U . . .
C02D C 0.1899(4) 0.2711(2) 0.5112(2) 0.0408(12) Uani 1 1 d . . . . .
H02D H 0.134025 0.263057 0.490993 0.049 Uiso 1 1 calc R U . . .
C02E C 0.1744(4) 0.4359(2) 0.3915(2) 0.0429(13) Uani 1 1 d . . . . .
H02E H 0.142659 0.463927 0.377584 0.051 Uiso 1 1 calc R U . . .
C02F C 0.8051(4) 0.2152(2) 0.61565(19) 0.0358(11) Uani 1 1 d . . . . .
H02F H 0.810963 0.247205 0.628597 0.043 Uiso 1 1 calc R U . . .
C02G C 0.7179(4) 0.4072(2) 0.5041(2) 0.0344(10) Uani 1 1 d . . . . .
H02G H 0.692368 0.385937 0.479556 0.041 Uiso 1 1 calc R U . . .
C02H C 0.2789(4) 0.3278(2) 0.5625(2) 0.0380(11) Uani 1 1 d . . . . .
H02H H 0.284089 0.358442 0.578243 0.046 Uiso 1 1 calc R U . . .
C02I C 0.7284(4) 0.43290(19) 0.5827(2) 0.0357(11) Uani 1 1 d . . . . .
H02I H 0.710729 0.429534 0.612152 0.043 Uiso 1 1 calc R U . . .
C02J C 0.8641(4) 0.2943(2) 0.5154(2) 0.0414(13) Uani 1 1 d . . . . .
H02J H 0.883853 0.296144 0.547881 0.050 Uiso 1 1 calc R U . . .
C02K C 0.3459(3) 0.24975(19) 0.54574(17) 0.0295(9) Uani 1 1 d . . . . .
C02L C 0.5127(5) 0.0472(3) 0.2924(3) 0.0533(17) Uani 1 1 d . . . . .
H02L H 0.547004 0.022867 0.279504 0.064 Uiso 1 1 calc R U . . .
C02M C 0.4391(3) 0.45716(17) 0.49761(17) 0.0267(8) Uani 1 1 d . . . . .
C02N C 0.2450(4) 0.2157(3) 0.2575(3) 0.0534(17) Uani 1 1 d . . . . .
H02N H 0.184730 0.205579 0.243393 0.064 Uiso 1 1 calc R U . . .
C02O C 0.2633(3) 0.2381(2) 0.51750(19) 0.0329(10) Uani 1 1 d . . . . .
H02O H 0.256676 0.207190 0.502261 0.039 Uiso 1 1 calc R U . . .
C02P C 0.1309(4) 0.3909(3) 0.3885(2) 0.0474(15) Uani 1 1 d . . . . .
H02P H 0.069173 0.388011 0.372270 0.057 Uiso 1 1 calc R U . . .
C02Q C 0.2572(4) 0.2377(3) 0.3002(2) 0.0474(15) Uani 1 1 d . . . . .
H02Q H 0.205737 0.242551 0.315396 0.057 Uiso 1 1 calc R U . . .
C02R C 0.2651(4) 0.1564(2) 0.4122(2) 0.0358(11) Uani 1 1 d . . . . .
H02R H 0.302525 0.180765 0.401333 0.043 Uiso 1 1 calc R U . . .
C02S C 0.1979(4) 0.3159(2) 0.5343(2) 0.0398(12) Uani 1 1 d . . . . .
H02S H 0.147161 0.338117 0.530390 0.048 Uiso 1 1 calc R U . . .
C02T C 0.5392(3) 0.31996(18) 0.25295(17) 0.0281(9) Uani 1 1 d . . . . .
H02T H 0.474688 0.323855 0.252587 0.034 Uiso 1 1 calc R U . . .
C02U C 0.8437(4) 0.0951(2) 0.4423(2) 0.0383(12) Uani 1 1 d . . . . .
H02U H 0.900527 0.079997 0.455599 0.046 Uiso 1 1 calc R U . . .
C02V C 0.4745(4) 0.4127(2) 0.6454(2) 0.0411(13) Uani 1 1 d . . . . .
H02V H 0.439255 0.441849 0.646452 0.049 Uiso 1 1 calc R U . . .
C02W C 0.5229(4) 0.52601(19) 0.5357(2) 0.0377(11) Uani 1 1 d . . . . .
H02W H 0.574830 0.547423 0.539601 0.045 Uiso 1 1 calc R U . . .
C02X C 0.2680(4) 0.3542(2) 0.4329(2) 0.0352(11) Uani 1 1 d . . . . .
H02X H 0.299517 0.326345 0.447388 0.042 Uiso 1 1 calc R U . . .
C02Y C 0.8418(4) 0.1756(2) 0.6421(2) 0.0413(12) Uani 1 1 d . . . . .
H02Y H 0.872882 0.180494 0.672858 0.050 Uiso 1 1 calc R U . . .
C02Z C 0.1188(4) 0.1163(2) 0.4076(2) 0.0444(14) Uani 1 1 d . . . . .
H02Z H 0.055371 0.112983 0.394148 0.053 Uiso 1 1 calc R U . . .
C030 C 0.6858(3) 0.28406(18) 0.28569(17) 0.0281(9) Uani 1 1 d . . . . .
H030 H 0.721812 0.263236 0.307767 0.034 Uiso 1 1 calc R U . . .
C031 C 0.7040(4) 0.3904(2) 0.3580(2) 0.0453(14) Uani 1 1 d . . . . .
H031 H 0.693389 0.356110 0.353774 0.054 Uiso 1 1 calc R U . . .
C032 C 0.4553(4) 0.04110(18) 0.4501(2) 0.0328(10) Uani 1 1 d . . . . .
H032 H 0.412840 0.048210 0.422624 0.039 Uiso 1 1 calc R U . . .
C033 C 0.6762(4) 0.3403(2) 0.2224(2) 0.0373(11) Uani 1 1 d . . . . .
H033 H 0.705385 0.357574 0.200778 0.045 Uiso 1 1 calc R U . . .
C034 C 0.4713(3) 0.07568(17) 0.48493(17) 0.0282(9) Uani 1 1 d . . . . .
C035 C 0.7915(4) 0.4694(2) 0.5754(2) 0.0444(13) Uani 1 1 d . . . . .
H035 H 0.816546 0.490921 0.599820 0.053 Uiso 1 1 calc R U . . .
C036 C 0.5212(4) 0.40495(19) 0.60899(19) 0.0325(10) Uani 1 1 d . . . . .
H036 H 0.518390 0.428799 0.585215 0.039 Uiso 1 1 calc R U . . .
C037 C 0.7521(4) 0.2702(2) 0.4504(2) 0.0407(12) Uani 1 1 d . . . . .
H037 H 0.693973 0.256006 0.437843 0.049 Uiso 1 1 calc R U . . .
C038 C 0.9319(4) 0.3686(2) 0.6349(2) 0.0467(14) Uani 1 1 d . . . . .
C039 C 0.7883(5) 0.1216(2) 0.5786(2) 0.0472(15) Uani 1 1 d . . . . .
H039 H 0.782384 0.089550 0.565686 0.057 Uiso 1 1 calc R U . . .
C03A C 0.8173(4) 0.4742(2) 0.5328(2) 0.0460(14) Uani 1 1 d . . . . .
H03A H 0.860512 0.498784 0.527959 0.055 Uiso 1 1 calc R U . . .
C03B C 0.1729(4) 0.1522(3) 0.3914(3) 0.0484(15) Uani 1 1 d . . . . .
H03B H 0.147245 0.173286 0.366753 0.058 Uiso 1 1 calc R U . . .
C03C C 0.7280(4) 0.3100(2) 0.2543(2) 0.0360(11) Uani 1 1 d . . . . .
H03C H 0.792803 0.306870 0.254914 0.043 Uiso 1 1 calc R U . . .
C03D C 0.9410(5) 0.3995(3) 0.6773(3) 0.0519(16) Uani 1 1 d . . . . .
H03R H 0.987388 0.384969 0.701610 0.078 Uiso 1 1 calc R U . . .
H03T H 0.881193 0.401135 0.687838 0.078 Uiso 1 1 calc R U . . .
H03W H 0.960591 0.432685 0.670380 0.078 Uiso 1 1 calc R U . . .
C03E C 0.8331(4) 0.1283(2) 0.6233(2) 0.0428(13) Uani 1 1 d . . . . .
H03E H 0.858000 0.100952 0.641353 0.051 Uiso 1 1 calc R U . . .
C03F C 0.6890(5) 0.1746(2) 0.2297(2) 0.0417(13) Uani 1 1 d . . . . .
O03G O 0.1171(5) 0.1376(3) 0.5766(4) 0.117(4) Uani 1 1 d . . . . .
C03H C 0.0676(5) 0.1715(3) 0.5656(3) 0.0559(18) Uani 1 1 d . . . . .
C03I C 0.7871(5) 0.4106(2) 0.3510(3) 0.0508(16) Uani 1 1 d . . . . .
H03I H 0.833880 0.390035 0.342514 0.061 Uiso 1 1 calc R U . . .
C03J C 0.7800(4) 0.4428(2) 0.4964(2) 0.0411(12) Uani 1 1 d . . . . .
H03J H 0.797344 0.446123 0.466859 0.049 Uiso 1 1 calc R U . . .
C03K C 0.9204(4) 0.3116(3) 0.4858(2) 0.0521(16) Uani 1 1 d . . . . .
H03K H 0.977851 0.326672 0.498192 0.062 Uiso 1 1 calc R U . . .
O03L O 0.2653(5) -0.0156(3) 0.6899(2) 0.094(3) Uani 1 1 d . . . . .
C03M C 0.4233(5) 0.2073(2) 0.6431(2) 0.0445(13) Uani 1 1 d . . . . .
H03M H 0.359893 0.214997 0.632618 0.053 Uiso 1 1 calc R U . . .
C03N C 0.8028(4) 0.4611(2) 0.3562(2) 0.0413(12) Uani 1 1 d . . . . .
H03N H 0.859262 0.475100 0.350695 0.050 Uiso 1 1 calc R U . . .
C03O C 0.8949(5) 0.3074(3) 0.4388(3) 0.0539(17) Uani 1 1 d . . . . .
H03O H 0.935070 0.318481 0.418784 0.065 Uiso 1 1 calc R U . . .
C03P C 0.4593(5) 0.5635(2) 0.3043(2) 0.0454(13) Uani 1 1 d . . . . .
H03D H 0.448345 0.598919 0.305766 0.068 Uiso 1 1 calc R U . . .
H03F H 0.437920 0.551815 0.272729 0.068 Uiso 1 1 calc R U . . .
H03G H 0.525657 0.556792 0.313233 0.068 Uiso 1 1 calc R U . . .
C03Q C 0.5729(5) 0.1884(3) 0.6278(2) 0.0542(18) Uani 1 1 d . . . . .
H03Q H 0.614405 0.183269 0.606803 0.065 Uiso 1 1 calc R U . . .
C03R C 0.3058(5) 0.5289(3) 0.3215(2) 0.0500(15) Uani 1 1 d . . . . .
H03H H 0.296149 0.497263 0.305458 0.075 Uiso 1 1 calc R U . . .
H03L H 0.280047 0.555287 0.300469 0.075 Uiso 1 1 calc R U . . .
H03P H 0.274608 0.528601 0.348409 0.075 Uiso 1 1 calc R U . . .
C03S C 0.5467(7) 0.1909(3) 0.7051(2) 0.065(2) Uani 1 1 d . . . . .
H03S H 0.569105 0.188398 0.737336 0.078 Uiso 1 1 calc R U . . .
C03T C 0.4131(6) 0.0820(3) 0.6994(3) 0.0563(17) Uani 1 1 d . . . . .
C03U C 0.6042(6) 0.1831(4) 0.6753(3) 0.075(3) Uani 1 1 d . . . . .
H03U H 0.666686 0.174004 0.686325 0.090 Uiso 1 1 calc R U . . .
C03V C 0.8103(5) 0.2871(3) 0.4210(2) 0.0554(17) Uani 1 1 d . . . . .
H03V H 0.791584 0.284508 0.388500 0.066 Uiso 1 1 calc R U . . .
F03W F 0.5571(6) 0.2229(4) 0.8122(4) 0.143(3) Uani 1 1 d . . . . .
C03X C 0.4566(6) 0.2023(3) 0.6899(2) 0.0577(19) Uani 1 1 d . . . . .
H03X H 0.416031 0.206933 0.711470 0.069 Uiso 1 1 calc R U . . .
C03Y C 0.0018(7) 0.1736(4) 0.5229(4) 0.080(3) Uani 1 1 d . . . . .
H03Y H 0.029682 0.159451 0.497941 0.120 Uiso 1 1 calc R U . . .
H H -0.015170 0.207891 0.515658 0.120 Uiso 1 1 calc R U . . .
HA H -0.053804 0.154910 0.526325 0.120 Uiso 1 1 calc R U . . .
C03Z C 0.1768(4) 0.3497(2) 0.4092(2) 0.0457(14) Uani 1 1 d . . . . .
H03Z H 0.146452 0.318697 0.407321 0.055 Uiso 1 1 calc R U . . .
C040 C 0.1943(6) 0.0056(4) 0.6926(3) 0.067(2) Uani 1 1 d . . . . .
C041 C 0.4306(9) 0.0884(3) 0.7511(3) 0.084(3) Uani 1 1 d . . . . .
H04J H 0.413299 0.121718 0.758780 0.126 Uiso 1 1 calc R U . . .
H04K H 0.496496 0.082977 0.763122 0.126 Uiso 1 1 calc R U . . .
H04L H 0.393493 0.064514 0.764946 0.126 Uiso 1 1 calc R U . . .
C042 C 0.7742(7) 0.1536(4) 0.2578(4) 0.085(3) Uani 1 1 d . . . . .
H04D H 0.796613 0.126374 0.240985 0.127 Uiso 1 1 calc R U . . .
H04E H 0.760000 0.141625 0.287218 0.127 Uiso 1 1 calc R U . . .
H04F H 0.821999 0.179107 0.263721 0.127 Uiso 1 1 calc R U . . .
C043 C 0.9948(8) 0.3800(4) 0.6014(4) 0.088(3) Uani 1 1 d . . . . .
H04A H 0.977078 0.360124 0.573476 0.131 Uiso 1 1 calc R U . . .
H04B H 1.058891 0.372455 0.615427 0.131 Uiso 1 1 calc R U . . .
H04C H 0.989759 0.414926 0.593226 0.131 Uiso 1 1 calc R U . . .
C044 C 0.1407(6) 0.0318(3) 0.6533(3) 0.065(2) Uani 1 1 d . . . . .
H04S H 0.153554 0.067070 0.656567 0.098 Uiso 1 1 calc R U . . .
H04T H 0.074488 0.025966 0.652524 0.098 Uiso 1 1 calc R U . . .
H04U H 0.158356 0.019914 0.624585 0.098 Uiso 1 1 calc R U . . .
C045 C 0.4822(8) 0.0591(4) 0.6761(5) 0.093(3) Uani 1 1 d . . . . .
H04M H 0.502576 0.028065 0.691394 0.139 Uiso 1 1 calc R U . . .
H04N H 0.535489 0.081157 0.677368 0.139 Uiso 1 1 calc R U . . .
H04O H 0.455054 0.052749 0.643776 0.139 Uiso 1 1 calc R U . . .
C046 C 0.6943(11) 0.1932(4) 0.1828(3) 0.096(4) Uani 1 1 d . . . . .
H04G H 0.744779 0.217129 0.184738 0.144 Uiso 1 1 calc R U . . .
H04H H 0.635562 0.208997 0.169680 0.144 Uiso 1 1 calc R U . . .
H04I H 0.706051 0.165738 0.163069 0.144 Uiso 1 1 calc R U . . .
C047 C 0.0636(11) 0.2142(4) 0.5981(4) 0.098(4) Uani 1 1 d . . . . .
H04P H 0.110927 0.209810 0.625734 0.147 Uiso 1 1 calc R U . . .
H04Q H 0.002224 0.215442 0.606974 0.147 Uiso 1 1 calc R U . . .
H04R H 0.075213 0.244860 0.582652 0.147 Uiso 1 1 calc R U . . .
C048 C 0.1560(11) 0.0071(7) 0.7364(4) 0.138(7) Uani 1 1 d . . . . .
H04V H 0.157574 -0.026000 0.749719 0.207 Uiso 1 1 calc R U . . .
H04W H 0.091794 0.018806 0.729972 0.207 Uiso 1 1 calc R U . . .
H04X H 0.193324 0.029320 0.758305 0.207 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 -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0003 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0015 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0036 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0335 0.0298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0427 0.0395 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2416 0.4561 '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
P008 Cu01 Cu02 130.69(4) . . ?
P008 Cu01 P009 121.32(5) . . ?
P008 Cu01 S00C 121.09(5) . . ?
P009 Cu01 Cu02 90.94(4) . . ?
P009 Cu01 S00C 116.86(5) . . ?
S00C Cu01 Cu02 53.68(3) . . ?
Cu04 Cu02 Cu01 109.21(3) . . ?
P005 Cu02 Cu01 121.30(4) . . ?
P005 Cu02 Cu04 95.77(4) . . ?
P005 Cu02 P007 125.36(5) . . ?
P005 Cu02 S00C 128.99(5) . . ?
P007 Cu02 Cu01 94.56(4) . . ?
P007 Cu02 Cu04 110.55(4) . . ?
P007 Cu02 S00C 105.02(5) . . ?
S00C Cu02 Cu01 54.41(3) . . ?
S00C Cu02 Cu04 55.37(3) . . ?
S00C Cu03 P00B 112.44(5) . . ?
S00C Cu03 P00D 125.61(5) . . ?
P00D Cu03 P00B 117.25(5) . . ?
P006 Cu04 Cu02 83.43(4) . . ?
P006 Cu04 P00A 115.57(5) . . ?
P006 Cu04 S00C 137.03(5) . . ?
P00A Cu04 Cu02 160.30(4) . . ?
S00C Cu04 Cu02 54.73(3) . . ?
S00C Cu04 P00A 107.12(5) . . ?
N00L P005 Cu02 102.44(14) . . ?
N00L P005 C018 104.6(2) . . ?
N00L P005 C01O 104.5(2) . . ?
C018 P005 Cu02 117.41(15) . . ?
C018 P005 C01O 103.8(2) . . ?
C01O P005 Cu02 122.04(17) . . ?
N00L P006 Cu04 117.95(14) . . ?
N00L P006 C00V 103.6(2) . . ?
N00L P006 C027 102.3(2) . . ?
C00V P006 Cu04 114.59(15) . . ?
C00V P006 C027 106.0(2) . . ?
C027 P006 Cu04 111.03(16) . . ?
N00M P007 Cu02 111.40(15) . . ?
N00M P007 C01X 103.2(2) . . ?
N00M P007 C02K 106.3(2) . . ?
C01X P007 Cu02 120.38(17) . . ?
C01X P007 C02K 104.1(2) . . ?
C02K P007 Cu02 110.40(17) . . ?
N00R P008 Cu01 119.70(14) . . ?
N00R P008 C00S 103.8(2) . . ?
N00R P008 C00Z 103.3(2) . . ?
C00S P008 Cu01 110.68(15) . . ?
C00S P008 C00Z 102.4(2) . . ?
C00Z P008 Cu01 115.09(16) . . ?
N00M P009 Cu01 115.20(14) . . ?
N00M P009 C01A 103.8(2) . . ?
N00M P009 C034 103.8(2) . . ?
C01A P009 Cu01 110.17(17) . . ?
C01A P009 C034 103.7(2) . . ?
C034 P009 Cu01 118.53(15) . . ?
N010 P00A Cu04 110.19(14) . . ?
N010 P00A C017 105.4(2) . . ?
N010 P00A C02M 100.6(2) . . ?
C017 P00A Cu04 119.19(17) . . ?
C02M P00A Cu04 116.08(16) . . ?
C02M P00A C017 103.3(2) . . ?
N00R P00B Cu03 117.68(15) . . ?
N00R P00B C01E 105.7(2) . . ?
N00R P00B C01N 101.7(2) . . ?
C01E P00B Cu03 111.33(16) . . ?
C01N P00B Cu03 115.29(16) . . ?
C01N P00B C01E 103.7(2) . . ?
Cu02 S00C Cu01 71.91(4) . . ?
Cu02 S00C Cu04 69.90(4) . . ?
Cu03 S00C Cu01 104.36(5) . . ?
Cu03 S00C Cu02 120.76(5) . . ?
Cu03 S00C Cu04 87.39(4) . . ?
Cu04 S00C Cu01 140.65(6) . . ?
N010 P00D Cu03 117.24(14) . . ?
N010 P00D C01C 104.6(2) . . ?
N010 P00D C01D 102.9(2) . . ?
C01C P00D Cu03 119.47(17) . . ?
C01C P00D C01D 104.5(2) . . ?
C01D P00D Cu03 106.15(16) . . ?
F00H P00E F00J 179.3(3) . . ?
F00I P00E F00H 89.2(2) . . ?
F00I P00E F00J 90.4(2) . . ?
F00I P00E F00K 90.5(2) . . ?
F00K P00E F00H 89.7(3) . . ?
F00K P00E F00J 90.8(3) . . ?
F00N P00E F00H 90.1(2) . . ?
F00N P00E F00I 88.6(3) . . ?
F00N P00E F00J 89.3(2) . . ?
F00N P00E F00K 179.0(3) . . ?
F00P P00E F00H 91.0(2) . . ?
F00P P00E F00I 179.6(3) . . ?
F00P P00E F00J 89.4(2) . . ?
F00P P00E F00K 89.9(2) . . ?
F00P P00E F00N 91.1(3) . . ?
F00T P00F F01B 91.2(3) . . ?
F00T P00F F03W 91.7(5) . . ?
F00W P00F F00T 178.5(4) . . ?
F00W P00F F01B 88.4(3) . . ?
F00W P00F F03W 86.8(5) . . ?
F00X P00F F00T 90.0(3) . . ?
F00X P00F F00W 91.4(3) . . ?
F00X P00F F01B 86.9(4) . . ?
F00X P00F F029 94.4(5) . . ?
F00X P00F F03W 173.0(5) . . ?
F029 P00F F00T 89.7(3) . . ?
F029 P00F F00W 90.6(3) . . ?
F029 P00F F01B 178.4(4) . . ?
F029 P00F F03W 92.4(6) . . ?
F03W P00F F01B 86.3(4) . . ?
P005 N00L H00L 121.3 . . ?
P006 N00L P005 117.5(2) . . ?
P006 N00L H00L 121.3 . . ?
P007 N00M P009 122.4(2) . . ?
P007 N00M H00M 118.8 . . ?
P009 N00M H00M 118.8 . . ?
H00A O00Q H00B 104.5 . . ?
P008 N00R P00B 121.0(2) . . ?
P008 N00R H00R 119.5 . . ?
P00B N00R H00R 119.5 . . ?
C016 C00S P008 118.4(3) . . ?
C016 C00S C01U 119.2(4) . . ?
C01U C00S P008 122.4(4) . . ?
C026 C00V P006 121.2(4) . . ?
C026 C00V C036 120.1(5) . . ?
C036 C00V P006 118.2(4) . . ?
C021 C00Y H00Y 120.3 . . ?
C021 C00Y C032 119.5(6) . . ?
C032 C00Y H00Y 120.3 . . ?
C011 C00Z P008 118.3(4) . . ?
C01K C00Z P008 122.4(4) . . ?
C01K C00Z C011 119.1(5) . . ?
P00A N010 H010 118.5 . . ?
P00D N010 P00A 123.0(2) . . ?
P00D N010 H010 118.5 . . ?
C00Z C011 H011 119.9 . . ?
C01L C011 C00Z 120.3(5) . . ?
C01L C011 H011 119.9 . . ?
C019 C012 H012 120.2 . . ?
C034 C012 H012 120.2 . . ?
C034 C012 C019 119.6(5) . . ?
C01A C013 H013 120.0 . . ?
C01F C013 H013 120.0 . . ?
C01F C013 C01A 120.0(5) . . ?
C01D C014 H014 119.9 . . ?
C01D C014 C020 120.1(6) . . ?
C020 C014 H014 119.9 . . ?
C01R C015 H015 120.0 . . ?
C028 C015 H015 120.0 . . ?
C028 C015 C01R 120.0(6) . . ?
C00S C016 H016 119.8 . . ?
C00S C016 C01Y 120.4(5) . . ?
C01Y C016 H016 119.8 . . ?
C01G C017 P00A 120.6(4) . . ?
C02X C017 P00A 120.0(4) . . ?
C02X C017 C01G 119.2(5) . . ?
C01S C018 P005 115.7(4) . . ?
C02F C018 P005 125.2(4) . . ?
C02F C018 C01S 118.8(5) . . ?
C012 C019 H019 119.8 . . ?
C021 C019 C012 120.3(6) . . ?
C021 C019 H019 119.8 . . ?
C013 C01A P009 122.3(4) . . ?
C02R C01A P009 119.4(4) . . ?
C02R C01A C013 118.2(5) . . ?
C01P C01C P00D 123.8(4) . . ?
C01P C01C C031 119.1(5) . . ?
C031 C01C P00D 117.0(4) . . ?
C014 C01D P00D 124.4(4) . . ?
C014 C01D C01R 118.8(5) . . ?
C01R C01D P00D 116.7(4) . . ?
C01M C01E P00B 122.2(4) . . ?
C01M C01E C01Z 120.1(4) . . ?
C01Z C01E P00B 117.7(4) . . ?
C013 C01F H01F 119.5 . . ?
C02Z C01F C013 120.9(5) . . ?
C02Z C01F H01F 119.5 . . ?
C017 C01G H01G 119.5 . . ?
C02E C01G C017 120.9(5) . . ?
C02E C01G H01G 119.5 . . ?
C02T C01H H01H 120.1 . . ?
C033 C01H H01H 120.1 . . ?
C033 C01H C02T 119.8(5) . . ?
C01V C01I H01I 120.0 . . ?
C025 C01I H01I 120.0 . . ?
C025 C01I C01V 119.9(5) . . ?
C02B C01J H01J 120.2 . . ?
C02B C01J C02V 119.7(5) . . ?
C02V C01J H01J 120.2 . . ?
C00Z C01K H01K 120.0 . . ?
C00Z C01K C02L 119.9(6) . . ?
C02L C01K H01K 120.0 . . ?
C011 C01L H01L 119.7 . . ?
C01T C01L C011 120.6(6) . . ?
C01T C01L H01L 119.7 . . ?
C01E C01M H01M 120.1 . . ?
C02A C01M C01E 119.8(6) . . ?
C02A C01M H01M 120.1 . . ?
C02T C01N P00B 118.5(3) . . ?
C030 C01N P00B 121.4(4) . . ?
C030 C01N C02T 119.5(4) . . ?
C02J C01O P005 120.4(4) . . ?
C037 C01O P005 120.1(4) . . ?
C037 C01O C02J 119.4(5) . . ?
C01C C01P H01P 119.5 . . ?
C01C C01P C022 121.0(5) . . ?
C022 C01P H01P 119.5 . . ?
C02M C01Q H01Q 119.9 . . ?
C02W C01Q H01Q 119.9 . . ?
C02W C01Q C02M 120.2(5) . . ?
C015 C01R C01D 120.9(5) . . ?
C015 C01R H01R 119.6 . . ?
C01D C01R H01R 119.6 . . ?
C018 C01S H01S 119.7 . . ?
C039 C01S C018 120.5(5) . . ?
C039 C01S H01S 119.7 . . ?
C01L C01T H01T 120.5 . . ?
C01L C01T C02L 118.9(6) . . ?
C02L C01T H01T 120.5 . . ?
C00S C01U H01U 119.9 . . ?
C00S C01U C023 120.1(5) . . ?
C023 C01U H01U 119.9 . . ?
C01I C01V H01V 120.1 . . ?
C02M C01V C01I 119.8(5) . . ?
C02M C01V H01V 120.1 . . ?
O00G C01W C03P 120.8(5) . . ?
O00G C01W C03R 121.2(6) . . ?
C03R C01W C03P 118.0(5) . . ?
C03M C01X P007 123.6(4) . . ?
C03Q C01X P007 117.9(4) . . ?
C03Q C01X C03M 118.4(5) . . ?
C016 C01Y H01Y 120.2 . . ?
C02U C01Y C016 119.5(5) . . ?
C02U C01Y H01Y 120.2 . . ?
C01E C01Z H01Z 120.3 . . ?
C01E C01Z C02Q 119.5(5) . . ?
C02Q C01Z H01Z 120.3 . . ?
C014 C020 H020 120.1 . . ?
C028 C020 C014 119.8(6) . . ?
C028 C020 H020 120.1 . . ?
C00Y C021 H021 119.7 . . ?
C019 C021 C00Y 120.7(5) . . ?
C019 C021 H021 119.7 . . ?
C01P C022 H022 119.9 . . ?
C03N C022 C01P 120.1(5) . . ?
C03N C022 H022 119.9 . . ?
C01U C023 H023 120.1 . . ?
C02U C023 C01U 119.9(5) . . ?
C02U C023 H023 120.1 . . ?
C01I C025 H025 119.5 . . ?
C01I C025 C02W 121.0(5) . . ?
C02W C025 H025 119.5 . . ?
C00V C026 H026 120.0 . . ?
C00V C026 C02B 120.0(5) . . ?
C02B C026 H026 120.0 . . ?
C02G C027 P006 117.8(4) . . ?
C02G C027 C02I 119.2(5) . . ?
C02I C027 P006 122.7(4) . . ?
C015 C028 C020 120.4(6) . . ?
C015 C028 H028 119.8 . . ?
C020 C028 H028 119.8 . . ?
C01M C02A H02A 120.2 . . ?
C02N C02A C01M 119.5(6) . . ?
C02N C02A H02A 120.2 . . ?
C01J C02B C026 120.0(5) . . ?
C01J C02B H02B 120.0 . . ?
C026 C02B H02B 120.0 . . ?
C02H C02C H02C 120.2 . . ?
C02H C02C C02K 119.7(5) . . ?
C02K C02C H02C 120.2 . . ?
C02O C02D H02D 119.9 . . ?
C02O C02D C02S 120.2(5) . . ?
C02S C02D H02D 119.9 . . ?
C01G C02E H02E 120.0 . . ?
C02P C02E C01G 120.0(5) . . ?
C02P C02E H02E 120.0 . . ?
C018 C02F H02F 119.4 . . ?
C018 C02F C02Y 121.2(5) . . ?
C02Y C02F H02F 119.4 . . ?
C027 C02G H02G 119.2 . . ?
C03J C02G C027 121.6(5) . . ?
C03J C02G H02G 119.2 . . ?
C02C C02H H02H 119.5 . . ?
C02S C02H C02C 120.9(5) . . ?
C02S C02H H02H 119.5 . . ?
C027 C02I H02I 120.0 . . ?
C027 C02I C035 119.9(6) . . ?
C035 C02I H02I 120.0 . . ?
C01O C02J H02J 120.2 . . ?
C03K C02J C01O 119.6(6) . . ?
C03K C02J H02J 120.2 . . ?
C02C C02K P007 118.1(4) . . ?
C02O C02K P007 122.8(4) . . ?
C02O C02K C02C 118.7(5) . . ?
C01K C02L H02L 119.4 . . ?
C01T C02L C01K 121.2(6) . . ?
C01T C02L H02L 119.4 . . ?
C01Q C02M P00A 120.4(4) . . ?
C01Q C02M C01V 119.4(5) . . ?
C01V C02M P00A 119.8(4) . . ?
C02A C02N H02N 119.3 . . ?
C02Q C02N C02A 121.3(5) . . ?
C02Q C02N H02N 119.3 . . ?
C02D C02O H02O 119.7 . . ?
C02K C02O C02D 120.6(5) . . ?
C02K C02O H02O 119.7 . . ?
C02E C02P H02P 119.8 . . ?
C02E C02P C03Z 120.3(5) . . ?
C03Z C02P H02P 119.8 . . ?
C01Z C02Q H02Q 120.1 . . ?
C02N C02Q C01Z 119.7(6) . . ?
C02N C02Q H02Q 120.1 . . ?
C01A C02R H02R 118.9 . . ?
C01A C02R C03B 122.2(5) . . ?
C03B C02R H02R 118.9 . . ?
C02D C02S H02S 120.1 . . ?
C02H C02S C02D 119.8(5) . . ?
C02H C02S H02S 120.1 . . ?
C01H C02T H02T 120.1 . . ?
C01N C02T C01H 119.8(4) . . ?
C01N C02T H02T 120.1 . . ?
C01Y C02U H02U 119.5 . . ?
C023 C02U C01Y 121.0(5) . . ?
C023 C02U H02U 119.5 . . ?
C01J C02V H02V 119.9 . . ?
C036 C02V C01J 120.3(5) . . ?
C036 C02V H02V 119.9 . . ?
C01Q C02W H02W 120.2 . . ?
C025 C02W C01Q 119.7(5) . . ?
C025 C02W H02W 120.2 . . ?
C017 C02X H02X 120.0 . . ?
C017 C02X C03Z 120.0(5) . . ?
C03Z C02X H02X 120.0 . . ?
C02F C02Y H02Y 120.1 . . ?
C02F C02Y C03E 119.7(6) . . ?
C03E C02Y H02Y 120.1 . . ?
C01F C02Z H02Z 119.9 . . ?
C01F C02Z C03B 120.3(5) . . ?
C03B C02Z H02Z 119.9 . . ?
C01N C030 H030 120.0 . . ?
C01N C030 C03C 120.1(4) . . ?
C03C C030 H030 120.0 . . ?
C01C C031 H031 120.0 . . ?
C03I C031 C01C 120.0(5) . . ?
C03I C031 H031 120.0 . . ?
C00Y C032 H032 119.6 . . ?
C034 C032 C00Y 120.8(5) . . ?
C034 C032 H032 119.6 . . ?
C01H C033 H033 119.6 . . ?
C01H C033 C03C 120.7(5) . . ?
C03C C033 H033 119.6 . . ?
C012 C034 P009 120.0(4) . . ?
C032 C034 P009 120.4(4) . . ?
C032 C034 C012 119.2(5) . . ?
C02I C035 H035 120.0 . . ?
C03A C035 C02I 119.9(6) . . ?
C03A C035 H035 120.0 . . ?
C00V C036 H036 120.1 . . ?
C02V C036 C00V 119.9(5) . . ?
C02V C036 H036 120.1 . . ?
C01O C037 H037 119.8 . . ?
C01O C037 C03V 120.3(6) . . ?
C03V C037 H037 119.8 . . ?
O00O C038 C03D 121.6(7) . . ?
O00O C038 C043 121.1(6) . . ?
C03D C038 C043 117.3(6) . . ?
C01S C039 H039 119.9 . . ?
C03E C039 C01S 120.1(6) . . ?
C03E C039 H039 119.9 . . ?
C035 C03A H03A 119.8 . . ?
C035 C03A C03J 120.4(5) . . ?
C03J C03A H03A 119.8 . . ?
C02R C03B C02Z 118.4(6) . . ?
C02R C03B H03B 120.8 . . ?
C02Z C03B H03B 120.8 . . ?
C030 C03C H03C 119.9 . . ?
C033 C03C C030 120.1(5) . . ?
C033 C03C H03C 119.9 . . ?
C038 C03D H03R 109.5 . . ?
C038 C03D H03T 109.5 . . ?
C038 C03D H03W 109.5 . . ?
H03R C03D H03T 109.5 . . ?
H03R C03D H03W 109.5 . . ?
H03T C03D H03W 109.5 . . ?
C02Y C03E H03E 120.2 . . ?
C039 C03E C02Y 119.7(5) . . ?
C039 C03E H03E 120.2 . . ?
O00U C03F C042 119.9(7) . . ?
O00U C03F C046 121.8(8) . . ?
C046 C03F C042 118.3(9) . . ?
O03G C03H C03Y 123.6(9) . . ?
O03G C03H C047 120.9(10) . . ?
C03Y C03H C047 115.2(9) . . ?
C031 C03I H03I 119.8 . . ?
C031 C03I C03N 120.4(6) . . ?
C03N C03I H03I 119.8 . . ?
C02G C03J C03A 118.9(6) . . ?
C02G C03J H03J 120.5 . . ?
C03A C03J H03J 120.5 . . ?
C02J C03K H03K 119.4 . . ?
C03O C03K C02J 121.1(6) . . ?
C03O C03K H03K 119.4 . . ?
C01X C03M H03M 120.0 . . ?
C01X C03M C03X 119.9(6) . . ?
C03X C03M H03M 120.0 . . ?
C022 C03N C03I 119.3(5) . . ?
C022 C03N H03N 120.3 . . ?
C03I C03N H03N 120.3 . . ?
C03K C03O H03O 120.4 . . ?
C03K C03O C03V 119.2(6) . . ?
C03V C03O H03O 120.4 . . ?
C01W C03P H03D 109.5 . . ?
C01W C03P H03F 109.5 . . ?
C01W C03P H03G 109.5 . . ?
H03D C03P H03F 109.5 . . ?
H03D C03P H03G 109.5 . . ?
H03F C03P H03G 109.5 . . ?
C01X C03Q H03Q 119.9 . . ?
C01X C03Q C03U 120.3(7) . . ?
C03U C03Q H03Q 119.9 . . ?
C01W C03R H03H 109.5 . . ?
C01W C03R H03L 109.5 . . ?
C01W C03R H03P 109.5 . . ?
H03H C03R H03L 109.5 . . ?
H03H C03R H03P 109.5 . . ?
H03L C03R H03P 109.5 . . ?
C03U C03S H03S 119.7 . . ?
C03U C03S C03X 120.6(7) . . ?
C03X C03S H03S 119.7 . . ?
O024 C03T C041 120.1(8) . . ?
O024 C03T C045 119.1(9) . . ?
C045 C03T C041 120.8(9) . . ?
C03Q C03U H03U 119.9 . . ?
C03S C03U C03Q 120.3(8) . . ?
C03S C03U H03U 119.9 . . ?
C037 C03V H03V 119.8 . . ?
C03O C03V C037 120.3(6) . . ?
C03O C03V H03V 119.8 . . ?
C03M C03X H03X 119.8 . . ?
C03S C03X C03M 120.5(7) . . ?
C03S C03X H03X 119.8 . . ?
C03H C03Y H03Y 109.5 . . ?
C03H C03Y H 109.5 . . ?
C03H C03Y HA 109.5 . . ?
H03Y C03Y H 109.5 . . ?
H03Y C03Y HA 109.5 . . ?
H C03Y HA 109.5 . . ?
C02P C03Z C02X 119.5(6) . . ?
C02P C03Z H03Z 120.3 . . ?
C02X C03Z H03Z 120.3 . . ?
O03L C040 C044 122.3(9) . . ?
O03L C040 C048 121.8(9) . . ?
C044 C040 C048 115.9(8) . . ?
C03T C041 H04J 109.5 . . ?
C03T C041 H04K 109.5 . . ?
C03T C041 H04L 109.5 . . ?
H04J C041 H04K 109.5 . . ?
H04J C041 H04L 109.5 . . ?
H04K C041 H04L 109.5 . . ?
C03F C042 H04D 109.5 . . ?
C03F C042 H04E 109.5 . . ?
C03F C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C038 C043 H04A 109.5 . . ?
C038 C043 H04B 109.5 . . ?
C038 C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?
C040 C044 H04S 109.5 . . ?
C040 C044 H04T 109.5 . . ?
C040 C044 H04U 109.5 . . ?
H04S C044 H04T 109.5 . . ?
H04S C044 H04U 109.5 . . ?
H04T C044 H04U 109.5 . . ?
C03T C045 H04M 109.5 . . ?
C03T C045 H04N 109.5 . . ?
C03T C045 H04O 109.5 . . ?
H04M C045 H04N 109.5 . . ?
H04M C045 H04O 109.5 . . ?
H04N C045 H04O 109.5 . . ?
C03F C046 H04G 109.5 . . ?
C03F C046 H04H 109.5 . . ?
C03F C046 H04I 109.5 . . ?
H04G C046 H04H 109.5 . . ?
H04G C046 H04I 109.5 . . ?
H04H C046 H04I 109.5 . . ?
C03H C047 H04P 109.5 . . ?
C03H C047 H04Q 109.5 . . ?
C03H C047 H04R 109.5 . . ?
H04P C047 H04Q 109.5 . . ?
H04P C047 H04R 109.5 . . ?
H04Q C047 H04R 109.5 . . ?
C040 C048 H04V 109.5 . . ?
C040 C048 H04W 109.5 . . ?
C040 C048 H04X 109.5 . . ?
H04V C048 H04W 109.5 . . ?
H04V C048 H04X 109.5 . . ?
H04W C048 H04X 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
Cu01 Cu02 2.6557(8) . ?
Cu01 P008 2.2467(12) . ?
Cu01 P009 2.2571(12) . ?
Cu01 S00C 2.2718(12) . ?
Cu02 Cu04 2.5894(7) . ?
Cu02 P005 2.2070(12) . ?
Cu02 P007 2.2428(12) . ?
Cu02 S00C 2.2511(12) . ?
Cu03 P00B 2.2597(13) . ?
Cu03 S00C 2.2216(12) . ?
Cu03 P00D 2.2274(13) . ?
Cu04 P006 2.2604(13) . ?
Cu04 P00A 2.2729(12) . ?
Cu04 S00C 2.2690(12) . ?
P005 N00L 1.690(4) . ?
P005 C018 1.799(5) . ?
P005 C01O 1.813(5) . ?
P006 N00L 1.686(4) . ?
P006 C00V 1.817(5) . ?
P006 C027 1.817(5) . ?
P007 N00M 1.679(4) . ?
P007 C01X 1.810(5) . ?
P007 C02K 1.816(5) . ?
P008 N00R 1.698(4) . ?
P008 C00S 1.813(4) . ?
P008 C00Z 1.819(5) . ?
P009 N00M 1.695(4) . ?
P009 C01A 1.812(5) . ?
P009 C034 1.822(5) . ?
P00A N010 1.694(4) . ?
P00A C017 1.820(5) . ?
P00A C02M 1.813(5) . ?
P00B N00R 1.705(4) . ?
P00B C01E 1.818(5) . ?
P00B C01N 1.817(5) . ?
P00D N010 1.688(4) . ?
P00D C01C 1.815(5) . ?
P00D C01D 1.827(5) . ?
P00E F00H 1.595(4) . ?
P00E F00I 1.589(4) . ?
P00E F00J 1.595(4) . ?
P00E F00K 1.589(4) . ?
P00E F00N 1.588(4) . ?
P00E F00P 1.587(4) . ?
P00F F00T 1.579(6) . ?
P00F F00W 1.569(6) . ?
P00F F00X 1.548(5) . ?
P00F F01B 1.622(6) . ?
P00F F029 1.553(6) . ?
P00F F03W 1.585(7) . ?
O00G C01W 1.213(7) . ?
N00L H00L 0.8800 . ?
N00M H00M 0.8800 . ?
O00O C038 1.222(7) . ?
O00Q H00A 0.8509 . ?
O00Q H00B 0.8495 . ?
N00R H00R 0.8800 . ?
C00S C016 1.391(7) . ?
C00S C01U 1.394(7) . ?
O00U C03F 1.201(8) . ?
C00V C026 1.384(7) . ?
C00V C036 1.401(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C021 1.384(9) . ?
C00Y C032 1.385(7) . ?
C00Z C011 1.392(7) . ?
C00Z C01K 1.380(7) . ?
N010 H010 0.8800 . ?
C011 H011 0.9500 . ?
C011 C01L 1.386(8) . ?
C012 H012 0.9500 . ?
C012 C019 1.404(8) . ?
C012 C034 1.389(7) . ?
C013 H013 0.9500 . ?
C013 C01A 1.401(7) . ?
C013 C01F 1.380(8) . ?
C014 H014 0.9500 . ?
C014 C01D 1.383(7) . ?
C014 C020 1.398(8) . ?
C015 H015 0.9500 . ?
C015 C01R 1.382(8) . ?
C015 C028 1.365(10) . ?
C016 H016 0.9500 . ?
C016 C01Y 1.392(7) . ?
C017 C01G 1.394(7) . ?
C017 C02X 1.387(7) . ?
C018 C01S 1.395(7) . ?
C018 C02F 1.380(7) . ?
C019 H019 0.9500 . ?
C019 C021 1.354(10) . ?
C01A C02R 1.375(7) . ?
C01C C01P 1.383(7) . ?
C01C C031 1.394(8) . ?
C01D C01R 1.393(7) . ?
C01E C01M 1.393(7) . ?
C01E C01Z 1.397(7) . ?
C01F H01F 0.9500 . ?
C01F C02Z 1.366(10) . ?
C01G H01G 0.9500 . ?
C01G C02E 1.378(8) . ?
C01H H01H 0.9500 . ?
C01H C02T 1.400(7) . ?
C01H C033 1.374(8) . ?
C01I H01I 0.9500 . ?
C01I C01V 1.398(8) . ?
C01I C025 1.365(9) . ?
C01J H01J 0.9500 . ?
C01J C02B 1.395(8) . ?
C01J C02V 1.397(9) . ?
C01K H01K 0.9500 . ?
C01K C02L 1.387(9) . ?
C01L H01L 0.9500 . ?
C01L C01T 1.377(10) . ?
C01M H01M 0.9500 . ?
C01M C02A 1.391(8) . ?
C01N C02T 1.394(6) . ?
C01N C030 1.390(6) . ?
C01O C02J 1.391(7) . ?
C01O C037 1.373(8) . ?
C01P H01P 0.9500 . ?
C01P C022 1.384(7) . ?
C01Q H01Q 0.9500 . ?
C01Q C02M 1.391(7) . ?
C01Q C02W 1.387(7) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C039 1.390(8) . ?
C01T H01T 0.9500 . ?
C01T C02L 1.377(10) . ?
C01U H01U 0.9500 . ?
C01U C023 1.396(7) . ?
C01V H01V 0.9500 . ?
C01V C02M 1.396(7) . ?
C01W C03P 1.508(8) . ?
C01W C03R 1.488(9) . ?
C01X C03M 1.384(8) . ?
C01X C03Q 1.373(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C02U 1.381(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C02Q 1.397(7) . ?
C020 H020 0.9500 . ?
C020 C028 1.384(10) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C03N 1.379(8) . ?
C023 H023 0.9500 . ?
C023 C02U 1.369(9) . ?
O024 C03T 1.199(10) . ?
C025 H025 0.9500 . ?
C025 C02W 1.381(8) . ?
C026 H026 0.9500 . ?
C026 C02B 1.396(7) . ?
C027 C02G 1.385(8) . ?
C027 C02I 1.391(7) . ?
C028 H028 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02N 1.383(11) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02H 1.391(7) . ?
C02C C02K 1.417(7) . ?
C02D H02D 0.9500 . ?
C02D C02O 1.390(7) . ?
C02D C02S 1.391(9) . ?
C02E H02E 0.9500 . ?
C02E C02P 1.376(9) . ?
C02F H02F 0.9500 . ?
C02F C02Y 1.382(8) . ?
C02G H02G 0.9500 . ?
C02G C03J 1.375(7) . ?
C02H H02H 0.9500 . ?
C02H C02S 1.365(9) . ?
C02I H02I 0.9500 . ?
C02I C035 1.399(8) . ?
C02J H02J 0.9500 . ?
C02J C03K 1.382(8) . ?
C02K C02O 1.381(7) . ?
C02L H02L 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C02Q 1.374(11) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C03Z 1.395(9) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C03B 1.389(8) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C036 1.383(8) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C03Z 1.402(8) . ?
C02Y H02Y 0.9500 . ?
C02Y C03E 1.397(9) . ?
C02Z H02Z 0.9500 . ?
C02Z C03B 1.392(10) . ?
C030 H030 0.9500 . ?
C030 C03C 1.390(7) . ?
C031 H031 0.9500 . ?
C031 C03I 1.384(8) . ?
C032 H032 0.9500 . ?
C032 C034 1.382(8) . ?
C033 H033 0.9500 . ?
C033 C03C 1.375(8) . ?
C035 H035 0.9500 . ?
C035 C03A 1.376(10) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C03V 1.393(9) . ?
C038 C03D 1.490(9) . ?
C038 C043 1.495(12) . ?
C039 H039 0.9500 . ?
C039 C03E 1.378(10) . ?
C03A H03A 0.9500 . ?
C03A C03J 1.405(10) . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03D H03R 0.9800 . ?
C03D H03T 0.9800 . ?
C03D H03W 0.9800 . ?
C03E H03E 0.9500 . ?
C03F C042 1.485(11) . ?
C03F C046 1.485(10) . ?
O03G C03H 1.186(10) . ?
C03H C03Y 1.445(13) . ?
C03H C047 1.512(13) . ?
C03I H03I 0.9500 . ?
C03I C03N 1.399(9) . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03K C03O 1.374(11) . ?
O03L C040 1.203(10) . ?
C03M H03M 0.9500 . ?
C03M C03X 1.386(10) . ?
C03N H03N 0.9500 . ?
C03O H03O 0.9500 . ?
C03O C03V 1.375(11) . ?
C03P H03D 0.9800 . ?
C03P H03F 0.9800 . ?
C03P H03G 0.9800 . ?
C03Q H03Q 0.9500 . ?
C03Q C03U 1.399(10) . ?
C03R H03H 0.9800 . ?
C03R H03L 0.9800 . ?
C03R H03P 0.9800 . ?
C03S H03S 0.9500 . ?
C03S C03U 1.334(13) . ?
C03S C03X 1.354(13) . ?
C03T C041 1.506(13) . ?
C03T C045 1.459(12) . ?
C03U H03U 0.9500 . ?
C03V H03V 0.9500 . ?
C03X H03X 0.9500 . ?
C03Y H03Y 0.9800 . ?
C03Y H 0.9800 . ?
C03Y HA 0.9800 . ?
C03Z H03Z 0.9500 . ?
C040 C044 1.465(12) . ?
C040 C048 1.494(15) . ?
C041 H04J 0.9800 . ?
C041 H04K 0.9800 . ?
C041 H04L 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04A 0.9800 . ?
C043 H04B 0.9800 . ?
C043 H04C 0.9800 . ?
C044 H04S 0.9800 . ?
C044 H04T 0.9800 . ?
C044 H04U 0.9800 . ?
C045 H04M 0.9800 . ?
C045 H04N 0.9800 . ?
C045 H04O 0.9800 . ?
C046 H04G 0.9800 . ?
C046 H04H 0.9800 . ?
C046 H04I 0.9800 . ?
C047 H04P 0.9800 . ?
C047 H04Q 0.9800 . ?
C047 H04R 0.9800 . ?
C048 H04V 0.9800 . ?
C048 H04W 0.9800 . ?
C048 H04X 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 P008 N00R P00B -22.2(3) . . . . ?
Cu01 P008 C00S C016 59.1(4) . . . . ?
Cu01 P008 C00S C01U -119.6(4) . . . . ?
Cu01 P008 C00Z C011 37.1(5) . . . . ?
Cu01 P008 C00Z C01K -148.5(4) . . . . ?
Cu01 P009 N00M P007 1.4(3) . . . . ?
Cu01 P009 C01A C013 172.4(4) . . . . ?
Cu01 P009 C01A C02R -11.3(5) . . . . ?
Cu01 P009 C034 C012 95.5(4) . . . . ?
Cu01 P009 C034 C032 -77.5(4) . . . . ?
Cu02 P005 N00L P006 -38.1(3) . . . . ?
Cu02 P005 C018 C01S 52.9(4) . . . . ?
Cu02 P005 C018 C02F -120.0(4) . . . . ?
Cu02 P005 C01O C02J 162.0(4) . . . . ?
Cu02 P005 C01O C037 -14.3(5) . . . . ?
Cu02 P007 N00M P009 -18.7(3) . . . . ?
Cu02 P007 C01X C03M 143.0(5) . . . . ?
Cu02 P007 C01X C03Q -33.3(6) . . . . ?
Cu02 P007 C02K C02C -70.7(4) . . . . ?
Cu02 P007 C02K C02O 102.6(4) . . . . ?
Cu03 P00B N00R P008 54.6(3) . . . . ?
Cu03 P00B C01E C01M 167.8(4) . . . . ?
Cu03 P00B C01E C01Z -14.7(4) . . . . ?
Cu03 P00B C01N C02T -80.7(4) . . . . ?
Cu03 P00B C01N C030 90.6(4) . . . . ?
Cu03 P00D N010 P00A -6.2(3) . . . . ?
Cu03 P00D C01C C01P -160.7(4) . . . . ?
Cu03 P00D C01C C031 19.7(5) . . . . ?
Cu03 P00D C01D C014 -129.7(4) . . . . ?
Cu03 P00D C01D C01R 47.6(4) . . . . ?
Cu04 P006 N00L P005 7.3(3) . . . . ?
Cu04 P006 C00V C026 107.1(4) . . . . ?
Cu04 P006 C00V C036 -65.0(4) . . . . ?
Cu04 P006 C027 C02G -39.8(4) . . . . ?
Cu04 P006 C027 C02I 146.4(4) . . . . ?
Cu04 P00A N010 P00D 40.4(3) . . . . ?
Cu04 P00A C017 C01G -178.6(4) . . . . ?
Cu04 P00A C017 C02X -4.0(5) . . . . ?
Cu04 P00A C02M C01Q 81.4(4) . . . . ?
Cu04 P00A C02M C01V -91.2(4) . . . . ?
P005 C018 C01S C039 -173.6(5) . . . . ?
P005 C018 C02F C02Y 172.9(5) . . . . ?
P005 C01O C02J C03K -174.3(5) . . . . ?
P005 C01O C037 C03V 175.4(6) . . . . ?
P006 C00V C026 C02B -170.9(4) . . . . ?
P006 C00V C036 C02V 171.4(4) . . . . ?
P006 C027 C02G C03J -173.5(4) . . . . ?
P006 C027 C02I C035 173.3(4) . . . . ?
P007 C01X C03M C03X -174.5(5) . . . . ?
P007 C01X C03Q C03U 175.4(7) . . . . ?
P007 C02K C02O C02D -172.5(4) . . . . ?
P008 C00S C016 C01Y -179.1(4) . . . . ?
P008 C00S C01U C023 179.1(4) . . . . ?
P008 C00Z C011 C01L 175.3(4) . . . . ?
P008 C00Z C01K C02L -175.6(6) . . . . ?
P009 C01A C02R C03B -175.7(5) . . . . ?
P00A C017 C01G C02E 173.1(5) . . . . ?
P00A C017 C02X C03Z -173.0(5) . . . . ?
P00B C01E C01M C02A 176.1(5) . . . . ?
P00B C01E C01Z C02Q -175.8(5) . . . . ?
P00B C01N C02T C01H 173.0(4) . . . . ?
P00B C01N C030 C03C -172.6(4) . . . . ?
P00D C01C C01P C022 -178.8(4) . . . . ?
P00D C01C C031 C03I 179.6(6) . . . . ?
P00D C01D C01R C015 -177.1(4) . . . . ?
N00L P005 C018 C01S 165.6(4) . . . . ?
N00L P005 C018 C02F -7.3(5) . . . . ?
N00L P005 C01O C02J 46.9(5) . . . . ?
N00L P005 C01O C037 -129.5(4) . . . . ?
N00L P006 C00V C026 -22.8(4) . . . . ?
N00L P006 C00V C036 165.2(4) . . . . ?
N00L P006 C027 C02G 86.9(4) . . . . ?
N00L P006 C027 C02I -86.9(4) . . . . ?
N00M P007 C01X C03M -92.2(5) . . . . ?
N00M P007 C01X C03Q 91.5(6) . . . . ?
N00M P007 C02K C02C 168.3(4) . . . . ?
N00M P007 C02K C02O -18.4(5) . . . . ?
N00M P009 C01A C013 -63.7(5) . . . . ?
N00M P009 C01A C02R 112.6(4) . . . . ?
N00M P009 C034 C012 -33.8(4) . . . . ?
N00M P009 C034 C032 153.2(4) . . . . ?
N00R P008 C00S C016 -171.2(4) . . . . ?
N00R P008 C00S C01U 10.1(5) . . . . ?
N00R P008 C00Z C011 -95.2(4) . . . . ?
N00R P008 C00Z C01K 79.2(5) . . . . ?
N00R P00B C01E C01M -63.4(5) . . . . ?
N00R P00B C01E C01Z 114.2(4) . . . . ?
N00R P00B C01N C02T 150.8(4) . . . . ?
N00R P00B C01N C030 -37.9(4) . . . . ?
C00S P008 N00R P00B -146.2(3) . . . . ?
C00S P008 C00Z C011 157.2(4) . . . . ?
C00S P008 C00Z C01K -28.4(5) . . . . ?
C00S C016 C01Y C02U -0.3(8) . . . . ?
C00S C01U C023 C02U 0.2(9) . . . . ?
C00V P006 N00L P005 135.1(3) . . . . ?
C00V P006 C027 C02G -164.9(4) . . . . ?
C00V P006 C027 C02I 21.3(5) . . . . ?
C00V C026 C02B C01J -0.9(8) . . . . ?
C00Y C032 C034 P009 172.5(4) . . . . ?
C00Y C032 C034 C012 -0.5(7) . . . . ?
C00Z P008 N00R P00B 107.3(3) . . . . ?
C00Z P008 C00S C016 -64.0(4) . . . . ?
C00Z P008 C00S C01U 117.3(4) . . . . ?
C00Z C011 C01L C01T -0.3(9) . . . . ?
C00Z C01K C02L C01T 1.5(11) . . . . ?
N010 P00A C017 C01G -54.2(5) . . . . ?
N010 P00A C017 C02X 120.4(4) . . . . ?
N010 P00A C02M C01Q -37.5(4) . . . . ?
N010 P00A C02M C01V 150.0(4) . . . . ?
N010 P00D C01C C01P -27.0(5) . . . . ?
N010 P00D C01C C031 153.4(5) . . . . ?
N010 P00D C01D C014 106.6(5) . . . . ?
N010 P00D C01D C01R -76.1(4) . . . . ?
C011 C00Z C01K C02L -1.3(9) . . . . ?
C011 C01L C01T C02L 0.4(10) . . . . ?
C012 C019 C021 C00Y -0.2(10) . . . . ?
C013 C01A C02R C03B 0.7(9) . . . . ?
C013 C01F C02Z C03B 1.0(10) . . . . ?
C014 C01D C01R C015 0.4(8) . . . . ?
C014 C020 C028 C015 0.8(9) . . . . ?
C016 C00S C01U C023 0.4(8) . . . . ?
C016 C01Y C02U C023 0.9(8) . . . . ?
C017 P00A N010 P00D -89.4(3) . . . . ?
C017 P00A C02M C01Q -146.3(4) . . . . ?
C017 P00A C02M C01V 41.2(4) . . . . ?
C017 C01G C02E C02P 0.5(10) . . . . ?
C017 C02X C03Z C02P -0.7(10) . . . . ?
C018 P005 N00L P006 -161.1(2) . . . . ?
C018 P005 C01O C02J -62.5(5) . . . . ?
C018 P005 C01O C037 121.2(5) . . . . ?
C018 C01S C039 C03E 0.2(10) . . . . ?
C018 C02F C02Y C03E -0.2(9) . . . . ?
C019 C012 C034 P009 -172.7(4) . . . . ?
C019 C012 C034 C032 0.4(8) . . . . ?
C01A P009 N00M P007 -119.1(3) . . . . ?
C01A P009 C034 C012 -142.1(4) . . . . ?
C01A P009 C034 C032 45.0(4) . . . . ?
C01A C013 C01F C02Z -0.3(9) . . . . ?
C01A C02R C03B C02Z -0.1(10) . . . . ?
C01C P00D N010 P00A -141.2(3) . . . . ?
C01C P00D C01D C014 -2.5(5) . . . . ?
C01C P00D C01D C01R 174.8(4) . . . . ?
C01C C01P C022 C03N -0.5(9) . . . . ?
C01C C031 C03I C03N -1.2(11) . . . . ?
C01D P00D N010 P00A 109.8(3) . . . . ?
C01D P00D C01C C01P 80.8(5) . . . . ?
C01D P00D C01C C031 -98.7(5) . . . . ?
C01D C014 C020 C028 -1.0(9) . . . . ?
C01E P00B N00R P008 -70.4(3) . . . . ?
C01E P00B C01N C02T 41.3(4) . . . . ?
C01E P00B C01N C030 -147.4(4) . . . . ?
C01E C01M C02A C02N 0.5(10) . . . . ?
C01E C01Z C02Q C02N -1.3(9) . . . . ?
C01F C013 C01A P009 175.8(4) . . . . ?
C01F C013 C01A C02R -0.5(8) . . . . ?
C01F C02Z C03B C02R -0.7(10) . . . . ?
C01G C017 C02X C03Z 1.7(8) . . . . ?
C01G C02E C02P C03Z 0.5(11) . . . . ?
C01H C033 C03C C030 0.9(9) . . . . ?
C01I C01V C02M P00A 173.5(4) . . . . ?
C01I C01V C02M C01Q 0.9(7) . . . . ?
C01I C025 C02W C01Q 0.0(9) . . . . ?
C01J C02V C036 C00V 0.4(9) . . . . ?
C01K C00Z C011 C01L 0.7(8) . . . . ?
C01L C01T C02L C01K -1.0(11) . . . . ?
C01M C01E C01Z C02Q 1.8(8) . . . . ?
C01M C02A C02N C02Q 0.1(11) . . . . ?
C01N P00B N00R P008 -178.4(3) . . . . ?
C01N P00B C01E C01M 43.2(5) . . . . ?
C01N P00B C01E C01Z -139.2(4) . . . . ?
C01N C030 C03C C033 0.2(9) . . . . ?
C01O P005 N00L P006 90.0(3) . . . . ?
C01O P005 C018 C01S -85.1(4) . . . . ?
C01O P005 C018 C02F 102.0(5) . . . . ?
C01O C02J C03K C03O -2.7(11) . . . . ?
C01O C037 C03V C03O 0.4(11) . . . . ?
C01P C01C C031 C03I 0.0(10) . . . . ?
C01P C022 C03N C03I -0.7(9) . . . . ?
C01R C015 C028 C020 -0.1(9) . . . . ?
C01S C018 C02F C02Y 0.2(8) . . . . ?
C01S C039 C03E C02Y -0.2(10) . . . . ?
C01U C00S C016 C01Y -0.3(7) . . . . ?
C01U C023 C02U C01Y -0.9(9) . . . . ?
C01V C01I C025 C02W -0.8(9) . . . . ?
C01X P007 N00M P009 -149.2(3) . . . . ?
C01X P007 C02K C02C 59.8(5) . . . . ?
C01X P007 C02K C02O -126.9(5) . . . . ?
C01X C03M C03X C03S -0.5(11) . . . . ?
C01X C03Q C03U C03S -0.9(15) . . . . ?
C01Z C01E C01M C02A -1.5(8) . . . . ?
C020 C014 C01D P00D 177.6(4) . . . . ?
C020 C014 C01D C01R 0.4(8) . . . . ?
C021 C00Y C032 C034 0.3(8) . . . . ?
C025 C01I C01V C02M 0.4(8) . . . . ?
C026 C00V C036 C02V -0.7(8) . . . . ?
C027 P006 N00L P005 -114.8(3) . . . . ?
C027 P006 C00V C026 -130.1(4) . . . . ?
C027 P006 C00V C036 57.9(4) . . . . ?
C027 C02G C03J C03A -0.2(8) . . . . ?
C027 C02I C035 C03A -0.2(9) . . . . ?
C028 C015 C01R C01D -0.5(9) . . . . ?
C02A C02N C02Q C01Z 0.3(11) . . . . ?
C02B C01J C02V C036 -0.3(9) . . . . ?
C02C C02H C02S C02D 0.0(9) . . . . ?
C02C C02K C02O C02D 0.8(8) . . . . ?
C02E C02P C03Z C02X -0.4(11) . . . . ?
C02F C018 C01S C039 -0.2(8) . . . . ?
C02F C02Y C03E C039 0.3(10) . . . . ?
C02G C027 C02I C035 -0.4(8) . . . . ?
C02H C02C C02K P007 174.2(4) . . . . ?
C02H C02C C02K C02O 0.6(8) . . . . ?
C02I C027 C02G C03J 0.5(8) . . . . ?
C02I C035 C03A C03J 0.6(10) . . . . ?
C02J C01O C037 C03V -1.0(9) . . . . ?
C02J C03K C03O C03V 2.1(12) . . . . ?
C02K P007 N00M P009 101.6(3) . . . . ?
C02K P007 C01X C03M 18.6(6) . . . . ?
C02K P007 C01X C03Q -157.7(5) . . . . ?
C02K C02C C02H C02S -1.0(9) . . . . ?
C02M P00A N010 P00D 163.5(3) . . . . ?
C02M P00A C017 C01G 50.9(5) . . . . ?
C02M P00A C017 C02X -134.5(4) . . . . ?
C02M C01Q C02W C025 1.3(8) . . . . ?
C02O C02D C02S C02H 1.3(9) . . . . ?
C02S C02D C02O C02K -1.7(9) . . . . ?
C02T C01H C033 C03C -0.7(9) . . . . ?
C02T C01N C030 C03C -1.4(8) . . . . ?
C02V C01J C02B C026 0.6(9) . . . . ?
C02W C01Q C02M P00A -174.3(4) . . . . ?
C02W C01Q C02M C01V -1.7(7) . . . . ?
C02X C017 C01G C02E -1.6(8) . . . . ?
C030 C01N C02T C01H 1.5(8) . . . . ?
C031 C01C C01P C022 0.8(9) . . . . ?
C031 C03I C03N C022 1.5(11) . . . . ?
C032 C00Y C021 C019 0.1(9) . . . . ?
C033 C01H C02T C01N -0.5(8) . . . . ?
C034 P009 N00M P007 132.7(3) . . . . ?
C034 P009 C01A C013 44.6(5) . . . . ?
C034 P009 C01A C02R -139.1(4) . . . . ?
C034 C012 C019 C021 -0.1(9) . . . . ?
C035 C03A C03J C02G -0.4(9) . . . . ?
C036 C00V C026 C02B 1.0(7) . . . . ?
C037 C01O C02J C03K 2.1(9) . . . . ?
C03K C03O C03V C037 -1.0(12) . . . . ?
C03M C01X C03Q C03U -1.1(11) . . . . ?
C03Q C01X C03M C03X 1.8(10) . . . . ?
C03U C03S C03X C03M -1.6(13) . . . . ?
C03X C03S C03U C03Q 2.3(15) . . . . ?
