# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s12_m
_database_code_depnum_ccdc_archive 'CCDC 2293203'
loop_
_audit_author_name
_audit_author_address
'Neal Mankad'
;University of Illinois at Chicago
United States of America
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   14.6516(7)
_cell_length_b                   27.2272(13)
_cell_length_c                   29.4109(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.9440(10)
_cell_angle_gamma                90
_cell_volume                     11556.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    77.15
_cell_measurement_theta_max      14.91
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      77.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_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_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.025
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2293204'
loop_
_audit_author_name
_audit_author_address
'Neal Mankad'
;University of Illinois at Chicago
United States of America
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H54 Cu2 N4 O P4, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C61 H66 Cu2 F12 N4 O3 P6'
_chemical_formula_weight         1444.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 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'
Cu Cu 0.1857 0.4707 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0013 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0229 0.0309 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.668(4)
_cell_length_b                   47.890(16)
_cell_length_c                   11.500(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.148(11)
_cell_angle_gamma                90
_cell_volume                     6400(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    77.15
_cell_measurement_theta_max      16.51
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.9069.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            138217
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        14.070
_diffrn_reflns_theta_max         14.070
_diffrn_reflns_theta_min         0.989
_diffrn_ambient_temperature      77.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   ?
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9320
_reflns_number_total             10615
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.074(2)
_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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.068
_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)+(0.0647P)²+5.2533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_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
2. Rigid bond restraints
 F6, F20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F6 \\sim F20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(F6) \\sim Ueq, Uanis(F20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: F00O(0.5) F01R(0.5) F3(0.5) F6(0.5) F20(0.5) F69(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N00G(H00G), N00K(H00K), C014(H014), C017(H017), C01M(H01M)
5.b Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C02B(H02H,H02I,H02J), C02C(H02T,H02U,H02V), C02D(H02K,
 H02L,H02M), C02E(H02W,H02X,H02Y), C02F(H02N,H02O,H02P), C02G(H02Q,H02R,H02S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.31576(3) 0.36723(2) 0.57228(3) 0.02022(13) Uani 1 1 d . . . . .
Cu02 Cu 0.37973(3) 0.37704(2) 0.80660(3) 0.02106(13) Uani 1 1 d . . . . .
P003 P 0.19006(6) 0.38788(2) 0.78869(6) 0.01953(18) Uani 1 1 d . . . . .
P004 P 0.50225(6) 0.36062(2) 0.55287(6) 0.01969(18) Uani 1 1 d . . . . .
P005 P 0.50076(6) 0.34090(2) 0.78987(6) 0.01970(18) Uani 1 1 d . . . . .
P006 P 0.19882(6) 0.40372(2) 0.54716(6) 0.01967(18) Uani 1 1 d . . . . .
P007 P 0.07379(7) 0.29137(2) 0.21433(7) 0.0265(2) Uani 1 1 d . . . . .
P008 P 0.69040(10) 0.46911(2) 1.10963(9) 0.0469(3) Uani 1 1 d . . . . .
F009 F 0.07529(18) 0.31929(4) 0.13983(18) 0.0386(5) Uani 1 1 d . . . . .
F00A F 0.0719(2) 0.26341(4) 0.28883(17) 0.0444(5) Uani 1 1 d . . . . .
F00B F 0.01423(19) 0.27497(4) 0.10422(18) 0.0415(5) Uani 1 1 d . . . . .
F00C F 0.19653(18) 0.28303(4) 0.1748(2) 0.0464(5) Uani 1 1 d . . . . .
F00D F 0.1342(2) 0.30763(4) 0.32325(19) 0.0530(6) Uani 1 1 d . . . . .
F00E F -0.0499(2) 0.29967(5) 0.2513(2) 0.0558(6) Uani 1 1 d . . . . .
O00F O 0.3683(2) 0.36913(5) 1.0022(2) 0.0362(6) Uani 1 1 d . . . . .
N00G N 0.5532(2) 0.33881(5) 0.6590(2) 0.0216(5) Uani 1 1 d . . . . .
H00G H 0.606554 0.326461 0.646323 0.026 Uiso 1 1 calc R U . . .
O00H O 0.7114(2) 0.29475(5) 0.5938(3) 0.0433(6) Uani 1 1 d . . . . .
O00I O 0.0013(2) 0.45720(5) 0.6766(2) 0.0430(6) Uani 1 1 d . . . . .
N00J N 0.2429(2) 0.33005(5) 0.5781(2) 0.0246(5) Uani 1 1 d . . . . .
N00K N 0.1497(2) 0.40955(5) 0.6772(2) 0.0217(5) Uani 1 1 d . . . . .
H00K H 0.103543 0.423705 0.687132 0.026 Uiso 1 1 calc R U . . .
F00L F 0.6727(3) 0.44198(5) 1.0304(3) 0.0714(8) Uani 1 1 d . . . A 1
F00M F 0.7104(3) 0.48644(5) 0.9969(2) 0.0701(8) Uani 1 1 d . . . B 1
N00N N 0.4590(2) 0.41455(5) 0.8027(2) 0.0291(6) Uani 1 1 d . . . . .
F00O F 0.8233(12) 0.4608(3) 1.1269(8) 0.0417(17) Uani 0.5 1 d . . P A 1
F00P F 0.5567(2) 0.47462(7) 1.0894(3) 0.0734(8) Uani 1 1 d . . . C 1
C00Q C 0.5308(3) 0.34321(6) 0.4189(3) 0.0224(6) Uani 1 1 d . . . . .
C00R C 0.2540(2) 0.43734(6) 0.5040(3) 0.0225(6) Uani 1 1 d . . . . .
C00S C 0.0904(3) 0.35871(6) 0.7806(2) 0.0218(6) Uani 1 1 d . . . . .
C00T C 0.6296(3) 0.34346(6) 0.8900(3) 0.0228(6) Uani 1 1 d . . . . .
C00U C 0.4488(2) 0.30612(6) 0.8179(3) 0.0224(6) Uani 1 1 d . . . . .
C00V C 0.1495(3) 0.40865(6) 0.9108(3) 0.0236(6) Uani 1 1 d . . . . .
C00W C 0.0475(3) 0.37304(6) 0.3982(3) 0.0254(6) Uani 1 1 d . . . . .
C00X C 0.2736(3) 0.45909(6) 0.5831(3) 0.0276(7) Uani 1 1 d . . . . .
C00Y C -0.1057(3) 0.41647(7) 0.3537(3) 0.0289(7) Uani 1 1 d . . . . .
C00Z C 0.1192(3) 0.33570(6) 0.8515(3) 0.0267(7) Uani 1 1 d . . . . .
C010 C 0.5669(3) 0.41308(6) 0.4874(3) 0.0279(7) Uani 1 1 d . . . . .
C011 C 0.3959(3) 0.30141(6) 0.9198(3) 0.0259(6) Uani 1 1 d . . . . .
C012 C 0.5984(3) 0.39054(6) 0.5596(3) 0.0225(6) Uani 1 1 d . . . . .
C013 C 0.7621(3) 0.41639(7) 0.6416(3) 0.0316(7) Uani 1 1 d . . . . .
C014 C 0.4587(3) 0.28414(6) 0.7414(3) 0.0301(7) Uani 1 1 d . . . . .
H014 H 0.493656 0.287087 0.670908 0.036 Uiso 1 1 calc R U . . .
C015 C -0.0058(3) 0.35771(7) 0.7022(3) 0.0274(7) Uani 1 1 d . . . . .
C016 C 0.6958(3) 0.39222(7) 0.6367(3) 0.0284(7) Uani 1 1 d . . . . .
C017 C 0.3550(3) 0.27538(7) 0.9449(3) 0.0317(7) Uani 1 1 d . . . . .
H017 H 0.318725 0.272463 1.014689 0.038 Uiso 1 1 calc R U . . .
C018 C 0.6990(3) 0.32051(7) 0.9189(3) 0.0260(6) Uani 1 1 d . . . . .
C019 C 0.2026(3) 0.30849(6) 0.5793(3) 0.0248(6) Uani 1 1 d . . . . .
C01A C 0.0505(3) 0.31203(7) 0.8421(3) 0.0311(7) Uani 1 1 d . . . . .
C01B C -0.0534(3) 0.36870(7) 0.3294(3) 0.0306(7) Uani 1 1 d . . . . .
C01C C 0.0722(3) 0.39914(6) 0.4465(2) 0.0217(6) Uani 1 1 d . . . . .
C01D C -0.0055(3) 0.42103(6) 0.4226(3) 0.0263(6) Uani 1 1 d . . . . .
C01E C 0.7656(3) 0.37271(7) 1.0020(3) 0.0315(7) Uani 1 1 d . . . . .
C01F C 0.0545(3) 0.40212(7) 0.9710(3) 0.0314(7) Uani 1 1 d . . . . .
C01G C -0.0438(3) 0.31098(7) 0.7631(3) 0.0320(7) Uani 1 1 d . . . . .
C01H C 0.8009(3) 0.32367(7) 0.9880(3) 0.0285(7) Uani 1 1 d . . . . .
C01I C 0.4410(3) 0.32990(6) 0.3550(3) 0.0256(6) Uani 1 1 d . . . . .
C01J C 0.5642(3) 0.31835(7) 0.2073(3) 0.0300(7) Uani 1 1 d . . . . .
C01K C 0.2828(3) 0.44054(6) 0.3906(3) 0.0284(7) Uani 1 1 d . . . . .
C01L C 0.6393(3) 0.34356(7) 0.3767(3) 0.0283(7) Uani 1 1 d . . . . .
C01M C -0.0732(3) 0.33389(7) 0.6928(3) 0.0304(7) Uani 1 1 d . . . . .
H01M H -0.139392 0.333226 0.638368 0.036 Uiso 1 1 calc R U . . .
C01N C 0.4937(3) 0.43659(7) 0.8000(3) 0.0293(7) Uani 1 1 d . . . . .
C01O C 0.2153(3) 0.43183(7) 0.9438(3) 0.0305(7) Uani 1 1 d . . . . .
C01P C 0.6343(3) 0.43688(7) 0.4922(3) 0.0322(7) Uani 1 1 d . . . . .
C01Q C 0.6628(3) 0.36952(7) 0.9337(3) 0.0282(7) Uani 1 1 d . . . . .
F01R F 0.7117(16) 0.5012(3) 1.1711(12) 0.065(3) Uani 0.5 1 d . . P A -1
C01S C 0.8347(3) 0.34965(7) 1.0297(3) 0.0295(7) Uani 1 1 d . . . . .
C01T C -0.1303(3) 0.39046(7) 0.3071(3) 0.0293(7) Uani 1 1 d . . . . .
C01U C 0.3222(3) 0.48370(7) 0.5475(3) 0.0341(8) Uani 1 1 d . . . . .
C01V C 0.7316(3) 0.43861(7) 0.5689(3) 0.0332(7) Uani 1 1 d . . . . .
C01W C 0.4574(3) 0.31756(6) 0.2494(3) 0.0280(7) Uani 1 1 d . . . . .
C01X C 0.6561(3) 0.33094(7) 0.2720(3) 0.0333(7) Uani 1 1 d . . . . .
C01Y C 0.3328(3) 0.46512(7) 0.3566(3) 0.0345(8) Uani 1 1 d . . . . .
C01Z C 0.3666(3) 0.25333(7) 0.8683(3) 0.0367(8) Uani 1 1 d . . . . .
C020 C 0.0289(3) 0.41825(7) 1.0643(3) 0.0372(8) Uani 1 1 d . . . . .
C021 C 0.1893(3) 0.44797(7) 1.0381(3) 0.0361(8) Uani 1 1 d . . . . .
C022 C 0.1509(3) 0.28076(7) 0.5796(3) 0.0363(8) Uani 1 1 d . . . . .
H02A H 0.146790 0.272897 0.500669 0.054 Uiso 1 1 calc R U . . .
H02B H 0.073215 0.282137 0.605133 0.054 Uiso 1 1 calc R U . . .
H02C H 0.198031 0.268606 0.633262 0.054 Uiso 1 1 calc R U . . .
C023 C -0.0153(3) 0.47888(7) 0.7266(3) 0.0365(8) Uani 1 1 d . . . . .
C024 C 0.7370(3) 0.27265(7) 0.5535(3) 0.0371(8) Uani 1 1 d . . . . .
C025 C 0.3524(3) 0.48661(7) 0.4350(3) 0.0349(8) Uani 1 1 d . . . . .
C027 C 0.0970(3) 0.44097(7) 1.0985(3) 0.0370(8) Uani 1 1 d . . . . .
C028 C 0.3701(3) 0.38066(7) 1.0966(3) 0.0345(8) Uani 1 1 d . . . . .
C029 C 0.2781(4) 0.37475(8) 1.1765(3) 0.0399(8) Uani 1 1 d . . . . .
C02A C 0.4179(3) 0.25783(7) 0.7669(3) 0.0371(8) Uani 1 1 d . . . . .
C02B C 0.5362(3) 0.46490(7) 0.7944(3) 0.0408(8) Uani 1 1 d . . . . .
H02H H 0.508586 0.473209 0.719158 0.061 Uiso 1 1 calc R U . . .
H02I H 0.620484 0.464736 0.802381 0.061 Uiso 1 1 calc R U . . .
H02J H 0.508173 0.475929 0.857820 0.061 Uiso 1 1 calc R U . . .
C02C C -0.0018(4) 0.50609(8) 0.6676(4) 0.0530(11) Uani 1 1 d . . . . .
H02T H -0.077697 0.514521 0.648554 0.079 Uiso 1 1 calc R U . . .
H02U H 0.035695 0.503149 0.595693 0.079 Uiso 1 1 calc R U . . .
H02V H 0.045481 0.518561 0.719666 0.079 Uiso 1 1 calc R U . . .
C02D C 0.4618(4) 0.40063(9) 1.1379(4) 0.0529(10) Uani 1 1 d . . . . .
H02K H 0.427142 0.417027 1.171848 0.079 Uiso 1 1 calc R U . . .
H02L H 0.503789 0.406459 1.071916 0.079 Uiso 1 1 calc R U . . .
H02M H 0.515003 0.391632 1.197137 0.079 Uiso 1 1 calc R U . . .
C02E C -0.0468(6) 0.47980(10) 0.8471(4) 0.0740(16) Uani 1 1 d . . . . .
H02W H 0.005243 0.492477 0.893178 0.111 Uiso 1 1 calc R U . . .
H02X H -0.040680 0.461031 0.881097 0.111 Uiso 1 1 calc R U . . .
H02Y H -0.126132 0.486505 0.847732 0.111 Uiso 1 1 calc R U . . .
C02F C 0.8067(5) 0.27020(13) 0.4538(5) 0.0777(16) Uani 1 1 d . . . . .
H02N H 0.871381 0.257535 0.473958 0.117 Uiso 1 1 calc R U . . .
H02O H 0.836076 0.288648 0.434609 0.117 Uiso 1 1 calc R U . . .
H02P H 0.759059 0.262786 0.386249 0.117 Uiso 1 1 calc R U . . .
C02G C 0.7056(6) 0.24595(10) 0.6095(6) 0.0850(19) Uani 1 1 d . . . . .
H02Q H 0.654064 0.235160 0.554471 0.128 Uiso 1 1 calc R U . . .
H02R H 0.666641 0.250040 0.679571 0.128 Uiso 1 1 calc R U . . .
H02S H 0.775481 0.235102 0.631182 0.128 Uiso 1 1 calc R U . . .
H01H H 0.848(3) 0.3071(8) 1.007(3) 0.030(9) Uiso 1 1 d . . . . .
H01I H 0.368(3) 0.3299(6) 0.384(3) 0.019(8) Uiso 1 1 d . . . . .
H021 H 0.232(4) 0.4646(9) 1.054(4) 0.043(11) Uiso 1 1 d . . . . .
H020 H -0.040(3) 0.4150(8) 1.106(3) 0.034(9) Uiso 1 1 d . . . . .
H01E H 0.789(3) 0.3902(8) 1.027(3) 0.026(9) Uiso 1 1 d . . . . .
H01S H 0.907(3) 0.3527(7) 1.079(3) 0.027(9) Uiso 1 1 d . . . . .
H01O H 0.283(4) 0.4357(9) 0.897(4) 0.051(12) Uiso 1 1 d . . . . .
H01G H -0.090(3) 0.2927(7) 0.750(3) 0.028(9) Uiso 1 1 d . . . . .
H016 H 0.717(3) 0.3772(7) 0.690(3) 0.028(9) Uiso 1 1 d . . . . .
H010 H 0.491(3) 0.4119(7) 0.430(3) 0.025(8) Uiso 1 1 d . . . . .
H01B H -0.068(3) 0.3522(9) 0.303(4) 0.041(11) Uiso 1 1 d . . . . .
H015 H -0.024(3) 0.3741(7) 0.651(3) 0.026(9) Uiso 1 1 d . . . . .
H00Z H 0.186(4) 0.3350(8) 0.908(4) 0.044(11) Uiso 1 1 d . . . . .
H01F H 0.009(3) 0.3874(8) 0.951(3) 0.029(9) Uiso 1 1 d . . . . .
H018 H 0.675(4) 0.3028(9) 0.889(4) 0.046(11) Uiso 1 1 d . . . . .
H01Z H 0.337(3) 0.2339(8) 0.884(3) 0.035(9) Uiso 1 1 d . . . . .
H027 H 0.082(3) 0.4510(8) 1.162(4) 0.037(10) Uiso 1 1 d . . . . .
H02G H 0.418(4) 0.2412(9) 0.708(4) 0.047(11) Uiso 1 1 d . . . . .
H01U H 0.334(3) 0.4978(8) 0.602(3) 0.028(9) Uiso 1 1 d . . . D -1
H01Q H 0.619(3) 0.3855(8) 0.912(3) 0.032(9) Uiso 1 1 d . . . . .
H011 H 0.390(3) 0.3163(8) 0.968(3) 0.029(9) Uiso 1 1 d . . . . .
H01J H 0.574(3) 0.3099(7) 0.138(3) 0.024(8) Uiso 1 1 d . . . . .
H025 H 0.382(4) 0.5037(9) 0.416(4) 0.045(11) Uiso 1 1 d . . . . .
H00Y H -0.158(3) 0.4312(8) 0.341(3) 0.035(10) Uiso 1 1 d . . . . .
H00W H 0.104(3) 0.3576(7) 0.420(3) 0.022(8) Uiso 1 1 d . . . . .
H013 H 0.820(4) 0.4184(9) 0.692(4) 0.044(11) Uiso 1 1 d . . . . .
H02D H 0.239(4) 0.3591(10) 1.153(4) 0.052(12) Uiso 1 1 d . . . . .
H01K H 0.263(3) 0.4257(7) 0.336(3) 0.025(8) Uiso 1 1 d . . . . .
H02E H 0.214(4) 0.3907(9) 1.165(4) 0.052(12) Uiso 1 1 d . . . . .
H01W H 0.401(3) 0.3100(7) 0.207(3) 0.018(8) Uiso 1 1 d . . . . .
H01Y H 0.358(3) 0.4650(8) 0.277(4) 0.043(11) Uiso 1 1 d . . . . .
H01P H 0.610(3) 0.4516(8) 0.440(3) 0.036(10) Uiso 1 1 d . . . . .
H02F H 0.307(4) 0.3752(9) 1.265(5) 0.059(13) Uiso 1 1 d . . . . .
H01A H 0.070(3) 0.2967(8) 0.890(4) 0.039(10) Uiso 1 1 d . . . . .
H01D H 0.013(3) 0.4389(8) 0.453(3) 0.032(9) Uiso 1 1 d . . . . .
H01V H 0.774(4) 0.4559(11) 0.577(4) 0.069(14) Uiso 1 1 d . . . . .
H01X H 0.733(4) 0.3307(8) 0.249(3) 0.038(10) Uiso 1 1 d . . . . .
H01L H 0.699(3) 0.3528(8) 0.416(3) 0.033(10) Uiso 1 1 d . . . . .
H01T H -0.196(4) 0.3890(8) 0.268(3) 0.034(10) Uiso 1 1 d . . . . .
H00X H 0.254(3) 0.4577(7) 0.661(3) 0.028(9) Uiso 1 1 d . . . . .
F3 F 0.7012(15) 0.4911(3) 1.2004(13) 0.098(5) Uani 0.5 1 d . . P A 1
F6 F 0.6756(13) 0.4578(2) 1.2280(12) 0.077(3) Uani 0.5 1 d . U P A -1
F20 F 0.6683(11) 0.4447(3) 1.2121(12) 0.089(4) Uani 0.5 1 d . U P A 1
F69 F 0.8263(18) 0.4674(4) 1.1262(17) 0.109(7) Uani 0.5 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7709(12) . ?
Cu01 P004 2.2299(11) . ?
Cu01 P006 2.2201(9) . ?
Cu01 N00J 1.977(3) . ?
Cu02 P003 2.2646(11) . ?
Cu02 P005 2.2529(10) . ?
Cu02 O00F 2.297(2) . ?
Cu02 N00N 2.023(3) . ?
P003 N00K 1.684(2) . ?
P003 C00S 1.814(3) . ?
P003 C00V 1.818(3) . ?
P004 N00G 1.674(2) . ?
P004 C00Q 1.809(3) . ?
P004 C012 1.818(3) . ?
P005 N00G 1.678(3) . ?
P005 C00T 1.813(3) . ?
P005 C00U 1.811(3) . ?
P006 N00K 1.672(3) . ?
P006 C00R 1.819(3) . ?
P006 C01C 1.807(3) . ?
P007 F009 1.589(2) . ?
P007 F00A 1.591(2) . ?
P007 F00B 1.595(2) . ?
P007 F00C 1.592(2) . ?
P007 F00D 1.585(2) . ?
P007 F00E 1.591(2) . ?
P008 F00L 1.590(3) . ?
P008 F00M 1.574(3) . ?
P008 F00O 1.596(14) . ?
P008 F00P 1.579(3) . ?
P008 F01R 1.699(14) . ?
P008 F3 1.481(15) . ?
P008 F6 1.489(12) . ?
P008 F20 1.697(12) . ?
P008 F69 1.58(2) . ?
O00F C028 1.217(4) . ?
N00G H00G 0.8800 . ?
O00H C024 1.204(4) . ?
O00I C023 1.211(4) . ?
N00J C019 1.135(4) . ?
N00K H00K 0.8800 . ?
N00N C01N 1.132(4) . ?
C00Q C01I 1.381(4) . ?
C00Q C01L 1.396(4) . ?
C00R C00X 1.388(4) . ?
C00R C01K 1.384(4) . ?
C00S C00Z 1.394(4) . ?
C00S C015 1.376(5) . ?
C00T C018 1.388(4) . ?
C00T C01Q 1.388(4) . ?
C00U C011 1.391(4) . ?
C00U C014 1.383(4) . ?
C00V C01F 1.394(5) . ?
C00V C01O 1.383(4) . ?
C00W C01B 1.375(5) . ?
C00W C01C 1.387(4) . ?
C00W H00W 1.01(3) . ?
C00X C01U 1.386(5) . ?
C00X H00X 0.95(4) . ?
C00Y C01D 1.370(5) . ?
C00Y C01T 1.376(5) . ?
C00Y H00Y 0.93(4) . ?
C00Z C01A 1.387(5) . ?
C00Z H00Z 0.97(4) . ?
C010 C012 1.391(4) . ?
C010 C01P 1.383(5) . ?
C010 H010 1.06(4) . ?
C011 C017 1.375(4) . ?
C011 H011 0.91(4) . ?
C012 C016 1.380(5) . ?
C013 C016 1.391(5) . ?
C013 C01V 1.380(5) . ?
C013 H013 0.85(5) . ?
C014 H014 0.9500 . ?
C014 C02A 1.388(5) . ?
C015 C01M 1.385(5) . ?
C015 H015 1.00(4) . ?
C016 H016 0.96(4) . ?
C017 H017 0.9500 . ?
C017 C01Z 1.390(5) . ?
C018 C01H 1.378(5) . ?
C018 H018 0.95(4) . ?
C019 C022 1.459(4) . ?
C01A C01G 1.363(5) . ?
C01A H01A 0.93(4) . ?
C01B C01T 1.384(5) . ?
C01B H01B 0.86(4) . ?
C01C C01D 1.397(4) . ?
C01D H01D 0.94(4) . ?
C01E C01Q 1.383(5) . ?
C01E C01S 1.387(5) . ?
C01E H01E 0.92(4) . ?
C01F C020 1.376(5) . ?
C01F H01F 0.90(4) . ?
C01G C01M 1.388(5) . ?
C01G H01G 1.03(4) . ?
C01H C01S 1.378(5) . ?
C01H H01H 0.98(4) . ?
C01I C01W 1.379(5) . ?
C01I H01I 0.95(3) . ?
C01J C01W 1.377(5) . ?
C01J C01X 1.387(5) . ?
C01J H01J 0.91(4) . ?
C01K C01Y 1.386(5) . ?
C01K H01K 0.96(4) . ?
C01L C01X 1.376(5) . ?
C01L H01L 0.91(4) . ?
C01M H01M 0.9500 . ?
C01N C02B 1.447(5) . ?
C01O C021 1.388(5) . ?
C01O H01O 1.01(5) . ?
C01P C01V 1.376(5) . ?
C01P H01P 0.95(4) . ?
C01Q H01Q 0.94(4) . ?
F01R F3 0.606(18) . ?
C01S H01S 0.99(4) . ?
C01T H01T 0.86(4) . ?
C01U C025 1.378(5) . ?
C01U H01U 0.92(4) . ?
C01V H01V 0.97(5) . ?
C01W H01W 0.86(4) . ?
C01X H01X 0.95(4) . ?
C01Y C025 1.374(5) . ?
C01Y H01Y 0.98(4) . ?
C01Z C02A 1.375(5) . ?
C01Z H01Z 1.01(4) . ?
C020 C027 1.383(5) . ?
C020 H020 0.98(4) . ?
C021 C027 1.374(5) . ?
C021 H021 0.95(4) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 C02C 1.484(5) . ?
C023 C02E 1.467(6) . ?
C024 C02F 1.469(6) . ?
C024 C02G 1.492(6) . ?
C025 H025 0.92(4) . ?
C027 H027 0.90(4) . ?
C028 C029 1.500(5) . ?
C028 C02D 1.481(5) . ?
C029 H02D 0.90(5) . ?
C029 H02E 1.07(5) . ?
C029 H02F 1.04(5) . ?
C02A H02G 1.04(4) . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?
C02B H02J 0.9800 . ?
C02C H02T 0.9800 . ?
C02C H02U 0.9800 . ?
C02C H02V 0.9800 . ?
C02D H02K 0.9800 . ?
C02D H02L 0.9800 . ?
C02D H02M 0.9800 . ?
C02E H02W 0.9800 . ?
C02E H02X 0.9800 . ?
C02E H02Y 0.9800 . ?
C02F H02N 0.9800 . ?
C02F H02O 0.9800 . ?
C02F H02P 0.9800 . ?
C02G H02Q 0.9800 . ?
C02G H02R 0.9800 . ?
C02G H02S 0.9800 . ?
F3 F6 1.658(17) . ?
F6 F20 0.659(17) . ?

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
P004 Cu01 Cu02 86.64(3) . . ?
P006 Cu01 Cu02 95.85(3) . . ?
P006 Cu01 P004 133.84(3) . . ?
N00J Cu01 Cu02 101.48(8) . . ?
N00J Cu01 P004 107.56(8) . . ?
N00J Cu01 P006 116.90(8) . . ?
P003 Cu02 Cu01 76.98(2) . . ?
P003 Cu02 O00F 89.13(7) . . ?
P005 Cu02 Cu01 84.43(3) . . ?
P005 Cu02 P003 141.57(3) . . ?
P005 Cu02 O00F 92.80(6) . . ?
O00F Cu02 Cu01 152.90(7) . . ?
N00N Cu02 Cu01 102.29(8) . . ?
N00N Cu02 P003 103.85(8) . . ?
N00N Cu02 P005 112.89(8) . . ?
N00N Cu02 O00F 103.59(10) . . ?
N00K P003 Cu02 114.50(9) . . ?
N00K P003 C00S 107.54(13) . . ?
N00K P003 C00V 100.18(13) . . ?
C00S P003 Cu02 116.39(10) . . ?
C00S P003 C00V 104.52(13) . . ?
C00V P003 Cu02 112.06(11) . . ?
N00G P004 Cu01 107.55(9) . . ?
N00G P004 C00Q 104.64(13) . . ?
N00G P004 C012 106.46(14) . . ?
C00Q P004 Cu01 114.02(11) . . ?
C00Q P004 C012 103.85(13) . . ?
C012 P004 Cu01 119.20(10) . . ?
N00G P005 Cu02 113.85(9) . . ?
N00G P005 C00T 103.02(13) . . ?
N00G P005 C00U 105.05(13) . . ?
C00T P005 Cu02 112.58(10) . . ?
C00U P005 Cu02 117.96(10) . . ?
C00U P005 C00T 102.74(14) . . ?
N00K P006 Cu01 105.72(9) . . ?
N00K P006 C00R 104.74(13) . . ?
N00K P006 C01C 105.51(13) . . ?
C00R P006 Cu01 120.25(10) . . ?
C01C P006 Cu01 116.45(10) . . ?
C01C P006 C00R 102.80(13) . . ?
F009 P007 F00A 179.85(15) . . ?
F009 P007 F00B 90.65(11) . . ?
F009 P007 F00C 90.19(12) . . ?
F009 P007 F00E 89.32(12) . . ?
F00A P007 F00B 89.25(12) . . ?
F00A P007 F00C 89.93(13) . . ?
F00A P007 F00E 90.56(13) . . ?
F00C P007 F00B 89.35(13) . . ?
F00D P007 F009 89.26(12) . . ?
F00D P007 F00A 90.84(12) . . ?
F00D P007 F00B 179.43(15) . . ?
F00D P007 F00C 90.09(14) . . ?
F00D P007 F00E 90.89(15) . . ?
F00E P007 F00B 89.67(14) . . ?
F00E P007 F00C 178.90(15) . . ?
F00L P008 F00O 86.7(5) . . ?
F00L P008 F01R 169.6(4) . . ?
F00L P008 F20 79.3(5) . . ?
F00M P008 F00L 88.85(16) . . ?
F00M P008 F00O 91.1(4) . . ?
F00M P008 F00P 90.48(18) . . ?
F00M P008 F01R 80.8(4) . . ?
F00M P008 F20 168.1(5) . . ?
F00M P008 F69 84.5(7) . . ?
F00O P008 F01R 94.0(8) . . ?
F00O P008 F20 87.0(6) . . ?
F00P P008 F00L 88.66(17) . . ?
F00P P008 F00O 175.0(5) . . ?
F00P P008 F01R 90.9(6) . . ?
F00P P008 F20 90.5(4) . . ?
F00P P008 F69 173.1(7) . . ?
F3 P008 F00L 169.8(6) . . ?
F3 P008 F00M 101.3(5) . . ?
F3 P008 F00O 94.0(8) . . ?
F3 P008 F00P 90.3(7) . . ?
F3 P008 F01R 20.5(7) . . ?
F3 P008 F6 67.9(7) . . ?
F3 P008 F20 90.6(7) . . ?
F3 P008 F69 86.0(10) . . ?
F6 P008 F00L 102.0(5) . . ?
F6 P008 F00M 169.2(5) . . ?
F6 P008 F00O 89.2(6) . . ?
F6 P008 F00P 90.1(6) . . ?
F6 P008 F01R 88.4(6) . . ?
F6 P008 F20 22.7(7) . . ?
F6 P008 F69 93.9(9) . . ?
F20 P008 F01R 111.1(6) . . ?
F69 P008 F00L 96.0(7) . . ?
F69 P008 F00O 11.6(11) . . ?
F69 P008 F01R 83.5(10) . . ?
F69 P008 F20 95.4(8) . . ?
C028 O00F Cu02 143.2(2) . . ?
P004 N00G P005 118.84(14) . . ?
P004 N00G H00G 120.6 . . ?
P005 N00G H00G 120.6 . . ?
C019 N00J Cu01 178.4(3) . . ?
P003 N00K H00K 120.5 . . ?
P006 N00K P003 118.92(14) . . ?
P006 N00K H00K 120.5 . . ?
C01N N00N Cu02 173.8(3) . . ?
C01I C00Q P004 118.5(2) . . ?
C01I C00Q C01L 119.3(3) . . ?
C01L C00Q P004 122.2(2) . . ?
C00X C00R P006 121.8(2) . . ?
C01K C00R P006 118.5(2) . . ?
C01K C00R C00X 119.6(3) . . ?
C00Z C00S P003 117.4(2) . . ?
C015 C00S P003 122.8(2) . . ?
C015 C00S C00Z 119.7(3) . . ?
C018 C00T P005 122.1(2) . . ?
C01Q C00T P005 118.7(2) . . ?
C01Q C00T C018 119.1(3) . . ?
C011 C00U P005 118.7(2) . . ?
C014 C00U P005 122.5(2) . . ?
C014 C00U C011 118.8(3) . . ?
C01F C00V P003 122.4(2) . . ?
C01O C00V P003 118.3(2) . . ?
C01O C00V C01F 119.3(3) . . ?
C01B C00W C01C 120.2(3) . . ?
C01B C00W H00W 122.7(19) . . ?
C01C C00W H00W 117(2) . . ?
C00R C00X H00X 122(2) . . ?
C01U C00X C00R 119.5(3) . . ?
C01U C00X H00X 119(2) . . ?
C01D C00Y C01T 120.5(3) . . ?
C01D C00Y H00Y 118(2) . . ?
C01T C00Y H00Y 121(2) . . ?
C00S C00Z H00Z 124(2) . . ?
C01A C00Z C00S 119.6(3) . . ?
C01A C00Z H00Z 116(2) . . ?
C012 C010 H010 119.6(18) . . ?
C01P C010 C012 119.8(3) . . ?
C01P C010 H010 120.6(18) . . ?
C00U C011 H011 117(2) . . ?
C017 C011 C00U 120.9(3) . . ?
C017 C011 H011 122(2) . . ?
C010 C012 P004 117.2(2) . . ?
C016 C012 P004 122.9(2) . . ?
C016 C012 C010 119.8(3) . . ?
C016 C013 H013 122(3) . . ?
C01V C013 C016 120.3(3) . . ?
C01V C013 H013 118(3) . . ?
C00U C014 H014 119.8 . . ?
C00U C014 C02A 120.4(3) . . ?
C02A C014 H014 119.8 . . ?
C00S C015 C01M 120.3(3) . . ?
C00S C015 H015 119(2) . . ?
C01M C015 H015 121(2) . . ?
C012 C016 C013 119.8(3) . . ?
C012 C016 H016 121(2) . . ?
C013 C016 H016 119(2) . . ?
C011 C017 H017 120.0 . . ?
C011 C017 C01Z 120.0(3) . . ?
C01Z C017 H017 120.0 . . ?
C00T C018 H018 118(3) . . ?
C01H C018 C00T 120.4(3) . . ?
C01H C018 H018 121(3) . . ?
N00J C019 C022 179.4(3) . . ?
C00Z C01A H01A 119(3) . . ?
C01G C01A C00Z 120.5(3) . . ?
C01G C01A H01A 120(3) . . ?
C00W C01B C01T 120.0(3) . . ?
C00W C01B H01B 118(3) . . ?
C01T C01B H01B 122(3) . . ?
C00W C01C P006 119.6(2) . . ?
C00W C01C C01D 119.3(3) . . ?
C01D C01C P006 120.9(2) . . ?
C00Y C01D C01C 119.9(3) . . ?
C00Y C01D H01D 121(2) . . ?
C01C C01D H01D 119(2) . . ?
C01Q C01E C01S 119.9(3) . . ?
C01Q C01E H01E 120(2) . . ?
C01S C01E H01E 120(2) . . ?
C00V C01F H01F 122(2) . . ?
C020 C01F C00V 120.0(3) . . ?
C020 C01F H01F 118(2) . . ?
C01A C01G C01M 120.1(3) . . ?
C01A C01G H01G 120(2) . . ?
C01M C01G H01G 119(2) . . ?
C018 C01H H01H 118(2) . . ?
C01S C01H C018 120.3(3) . . ?
C01S C01H H01H 121(2) . . ?
C00Q C01I H01I 118.6(19) . . ?
C01W C01I C00Q 120.5(3) . . ?
C01W C01I H01I 121(2) . . ?
C01W C01J C01X 120.3(3) . . ?
C01W C01J H01J 119(2) . . ?
C01X C01J H01J 121(2) . . ?
C00R C01K C01Y 120.3(3) . . ?
C00R C01K H01K 118(2) . . ?
C01Y C01K H01K 122(2) . . ?
C00Q C01L H01L 121(2) . . ?
C01X C01L C00Q 120.3(3) . . ?
C01X C01L H01L 119(2) . . ?
C015 C01M C01G 119.8(3) . . ?
C015 C01M H01M 120.1 . . ?
C01G C01M H01M 120.1 . . ?
N00N C01N C02B 178.7(4) . . ?
C00V C01O C021 120.4(3) . . ?
C00V C01O H01O 116(2) . . ?
C021 C01O H01O 123(3) . . ?
C010 C01P H01P 116(2) . . ?
C01V C01P C010 120.6(3) . . ?
C01V C01P H01P 123(2) . . ?
C00T C01Q H01Q 121(2) . . ?
C01E C01Q C00T 120.4(3) . . ?
C01E C01Q H01Q 119(2) . . ?
F3 F01R P008 59(3) . . ?
C01E C01S H01S 118(2) . . ?
C01H C01S C01E 119.8(3) . . ?
C01H C01S H01S 123(2) . . ?
C00Y C01T C01B 120.0(3) . . ?
C00Y C01T H01T 115(2) . . ?
C01B C01T H01T 125(2) . . ?
C00X C01U H01U 118(2) . . ?
C025 C01U C00X 120.6(3) . . ?
C025 C01U H01U 122(2) . . ?
C013 C01V H01V 120(3) . . ?
C01P C01V C013 119.7(3) . . ?
C01P C01V H01V 120(3) . . ?
C01I C01W H01W 121(2) . . ?
C01J C01W C01I 119.9(3) . . ?
C01J C01W H01W 119(2) . . ?
C01J C01X H01X 123(2) . . ?
C01L C01X C01J 119.7(3) . . ?
C01L C01X H01X 117(2) . . ?
C01K C01Y H01Y 115(2) . . ?
C025 C01Y C01K 120.0(3) . . ?
C025 C01Y H01Y 125(2) . . ?
C017 C01Z H01Z 122(2) . . ?
C02A C01Z C017 119.6(3) . . ?
C02A C01Z H01Z 119(2) . . ?
C01F C020 C027 120.2(3) . . ?
C01F C020 H020 122(2) . . ?
C027 C020 H020 117(2) . . ?
C01O C021 H021 118(2) . . ?
C027 C021 C01O 119.7(3) . . ?
C027 C021 H021 122(2) . . ?
C019 C022 H02A 109.5 . . ?
C019 C022 H02B 109.5 . . ?
C019 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
O00I C023 C02C 120.5(4) . . ?
O00I C023 C02E 122.6(4) . . ?
C02E C023 C02C 116.8(3) . . ?
O00H C024 C02F 123.0(4) . . ?
O00H C024 C02G 120.6(4) . . ?
C02F C024 C02G 116.3(4) . . ?
C01U C025 H025 116(3) . . ?
C01Y C025 C01U 119.9(3) . . ?
C01Y C025 H025 124(3) . . ?
C020 C027 H027 120(2) . . ?
C021 C027 C020 120.3(3) . . ?
C021 C027 H027 120(3) . . ?
O00F C028 C029 120.3(3) . . ?
O00F C028 C02D 122.2(4) . . ?
C02D C028 C029 117.5(3) . . ?
C028 C029 H02D 110(3) . . ?
C028 C029 H02E 109(2) . . ?
C028 C029 H02F 114(3) . . ?
H02D C029 H02E 103(4) . . ?
H02D C029 H02F 115(4) . . ?
H02E C029 H02F 106(3) . . ?
C014 C02A H02G 122(2) . . ?
C01Z C02A C014 120.4(3) . . ?
C01Z C02A H02G 117(2) . . ?
C01N C02B H02H 109.5 . . ?
C01N C02B H02I 109.5 . . ?
C01N C02B H02J 109.5 . . ?
H02H C02B H02I 109.5 . . ?
H02H C02B H02J 109.5 . . ?
H02I C02B H02J 109.5 . . ?
C023 C02C H02T 109.5 . . ?
C023 C02C H02U 109.5 . . ?
C023 C02C H02V 109.5 . . ?
H02T C02C H02U 109.5 . . ?
H02T C02C H02V 109.5 . . ?
H02U C02C H02V 109.5 . . ?
C028 C02D H02K 109.5 . . ?
C028 C02D H02L 109.5 . . ?
C028 C02D H02M 109.5 . . ?
H02K C02D H02L 109.5 . . ?
H02K C02D H02M 109.5 . . ?
H02L C02D H02M 109.5 . . ?
C023 C02E H02W 109.5 . . ?
C023 C02E H02X 109.5 . . ?
C023 C02E H02Y 109.5 . . ?
H02W C02E H02X 109.5 . . ?
H02W C02E H02Y 109.5 . . ?
H02X C02E H02Y 109.5 . . ?
C024 C02F H02N 109.5 . . ?
C024 C02F H02O 109.5 . . ?
C024 C02F H02P 109.5 . . ?
H02N C02F H02O 109.5 . . ?
H02N C02F H02P 109.5 . . ?
H02O C02F H02P 109.5 . . ?
C024 C02G H02Q 109.5 . . ?
C024 C02G H02R 109.5 . . ?
C024 C02G H02S 109.5 . . ?
H02Q C02G H02R 109.5 . . ?
H02Q C02G H02S 109.5 . . ?
H02R C02G H02S 109.5 . . ?
P008 F3 F6 56.3(7) . . ?
F01R F3 P008 100(3) . . ?
F01R F3 F6 157(3) . . ?
P008 F6 F3 55.8(6) . . ?
F20 F6 P008 97(2) . . ?
F20 F6 F3 152(3) . . ?
F6 F20 P008 60.7(19) . . ?

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 P004 N00G P005 -35.33(17) . . . . ?
Cu01 P004 C00Q C01I -14.9(3) . . . . ?
Cu01 P004 C00Q C01L 163.1(2) . . . . ?
Cu01 P004 C012 C010 -51.6(3) . . . . ?
Cu01 P004 C012 C016 124.7(2) . . . . ?
Cu01 P006 N00K P003 -2.43(17) . . . . ?
Cu01 P006 C00R C00X -103.9(3) . . . . ?
Cu01 P006 C00R C01K 72.4(3) . . . . ?
Cu01 P006 C01C C00W 5.8(3) . . . . ?
Cu01 P006 C01C C01D -178.6(2) . . . . ?
Cu02 P003 N00K P006 44.50(18) . . . . ?
Cu02 P003 C00S C00Z 38.7(3) . . . . ?
Cu02 P003 C00S C015 -136.2(2) . . . . ?
Cu02 P003 C00V C01F -131.2(3) . . . . ?
Cu02 P003 C00V C01O 49.2(3) . . . . ?
Cu02 P005 N00G P004 -6.31(19) . . . . ?
Cu02 P005 C00T C018 161.3(2) . . . . ?
Cu02 P005 C00T C01Q -22.4(3) . . . . ?
Cu02 P005 C00U C011 -49.7(3) . . . . ?
Cu02 P005 C00U C014 129.6(2) . . . . ?
Cu02 O00F C028 C029 130.2(4) . . . . ?
Cu02 O00F C028 C02D -50.3(6) . . . . ?
P003 C00S C00Z C01A -175.1(2) . . . . ?
P003 C00S C015 C01M 174.2(2) . . . . ?
P003 C00V C01F C020 178.7(3) . . . . ?
P003 C00V C01O C021 -178.5(3) . . . . ?
P004 C00Q C01I C01W 176.7(2) . . . . ?
P004 C00Q C01L C01X -177.5(3) . . . . ?
P004 C012 C016 C013 -176.5(2) . . . . ?
P005 C00T C018 C01H 174.9(2) . . . . ?
P005 C00T C01Q C01E -174.4(3) . . . . ?
P005 C00U C011 C017 179.9(2) . . . . ?
P005 C00U C014 C02A 179.8(3) . . . . ?
P006 C00R C00X C01U 176.1(3) . . . . ?
P006 C00R C01K C01Y -175.3(3) . . . . ?
P006 C01C C01D C00Y -174.5(2) . . . . ?
P008 F01R F3 F6 4(8) . . . . ?
P008 F3 F6 F20 3(6) . . . . ?
N00G P004 C00Q C01I 102.4(2) . . . . ?
N00G P004 C00Q C01L -79.6(3) . . . . ?
N00G P004 C012 C010 -173.3(2) . . . . ?
N00G P004 C012 C016 3.0(3) . . . . ?
N00G P005 C00T C018 -75.7(3) . . . . ?
N00G P005 C00T C01Q 100.7(3) . . . . ?
N00G P005 C00U C011 -177.8(2) . . . . ?
N00G P005 C00U C014 1.6(3) . . . . ?
N00K P003 C00S C00Z 168.7(2) . . . . ?
N00K P003 C00S C015 -6.3(3) . . . . ?
N00K P003 C00V C01F 106.9(3) . . . . ?
N00K P003 C00V C01O -72.6(3) . . . . ?
N00K P006 C00R C00X 14.6(3) . . . . ?
N00K P006 C00R C01K -169.0(2) . . . . ?
N00K P006 C01C C00W -111.0(2) . . . . ?
N00K P006 C01C C01D 64.6(3) . . . . ?
F00L P008 F01R F3 176.1(12) . . . . ?
F00L P008 F3 F01R -176.0(12) . . . . ?
F00L P008 F3 F6 6(4) . . . . ?
F00L P008 F6 F3 -179.0(7) . . . . ?
F00L P008 F6 F20 2(2) . . . . ?
F00L P008 F20 F6 -178(2) . . . . ?
F00M P008 F01R F3 179(4) . . . . ?
F00M P008 F3 F01R -1(4) . . . . ?
F00M P008 F3 F6 -179.5(6) . . . . ?
F00M P008 F6 F3 3(3) . . . . ?
F00M P008 F6 F20 -176.1(12) . . . . ?
F00M P008 F20 F6 176.4(11) . . . . ?
F00O P008 F01R F3 -91(4) . . . . ?
F00O P008 F3 F01R 91(4) . . . . ?
F00O P008 F3 F6 -87.5(8) . . . . ?
F00O P008 F6 F3 94.6(9) . . . . ?
F00O P008 F6 F20 -84(2) . . . . ?
F00O P008 F20 F6 95(2) . . . . ?
F00P P008 F01R F3 88(4) . . . . ?
F00P P008 F3 F01R -92(4) . . . . ?
F00P P008 F3 F6 90.0(7) . . . . ?
F00P P008 F6 F3 -90.3(8) . . . . ?
F00P P008 F6 F20 91(2) . . . . ?
F00P P008 F20 F6 -89(2) . . . . ?
C00Q P004 N00G P005 -156.91(16) . . . . ?
C00Q P004 C012 C010 76.5(3) . . . . ?
C00Q P004 C012 C016 -107.1(3) . . . . ?
C00Q C01I C01W C01J 0.3(5) . . . . ?
C00Q C01L C01X C01J 1.4(5) . . . . ?
C00R P006 N00K P003 -130.40(16) . . . . ?
C00R P006 C01C C00W 139.5(2) . . . . ?
C00R P006 C01C C01D -44.9(3) . . . . ?
C00R C00X C01U C025 -0.8(5) . . . . ?
C00R C01K C01Y C025 -1.0(5) . . . . ?
C00S P003 N00K P006 -86.52(18) . . . . ?
C00S P003 C00V C01F -4.3(3) . . . . ?
C00S P003 C00V C01O 176.1(3) . . . . ?
C00S C00Z C01A C01G 0.9(5) . . . . ?
C00S C015 C01M C01G 0.3(5) . . . . ?
C00T P005 N00G P004 -128.53(17) . . . . ?
C00T P005 C00U C011 74.8(3) . . . . ?
C00T P005 C00U C014 -105.9(3) . . . . ?
C00T C018 C01H C01S 0.3(5) . . . . ?
C00U P005 N00G P004 124.22(16) . . . . ?
C00U P005 C00T C018 33.3(3) . . . . ?
C00U P005 C00T C01Q -150.3(2) . . . . ?
C00U C011 C017 C01Z 0.3(5) . . . . ?
C00U C014 C02A C01Z 0.3(6) . . . . ?
C00V P003 N00K P006 164.58(17) . . . . ?
C00V P003 C00S C00Z -85.4(2) . . . . ?
C00V P003 C00S C015 99.6(3) . . . . ?
C00V C01F C020 C027 0.1(6) . . . . ?
C00V C01O C021 C027 -0.5(6) . . . . ?
C00W C01B C01T C00Y 0.0(5) . . . . ?
C00W C01C C01D C00Y 1.1(4) . . . . ?
C00X C00R C01K C01Y 1.1(5) . . . . ?
C00X C01U C025 C01Y 0.9(6) . . . . ?
C00Z C00S C015 C01M -0.6(4) . . . . ?
C00Z C01A C01G C01M -1.3(5) . . . . ?
C010 C012 C016 C013 -0.2(5) . . . . ?
C010 C01P C01V C013 0.0(5) . . . . ?
C011 C00U C014 C02A -0.9(5) . . . . ?
C011 C017 C01Z C02A -0.8(6) . . . . ?
C012 P004 N00G P005 93.51(18) . . . . ?
C012 P004 C00Q C01I -146.2(2) . . . . ?
C012 P004 C00Q C01L 31.8(3) . . . . ?
C012 C010 C01P C01V -0.8(5) . . . . ?
C014 C00U C011 C017 0.6(5) . . . . ?
C015 C00S C00Z C01A 0.1(4) . . . . ?
C016 C013 C01V C01P 0.7(5) . . . . ?
C017 C01Z C02A C014 0.5(6) . . . . ?
C018 C00T C01Q C01E 2.1(5) . . . . ?
C018 C01H C01S C01E 0.1(5) . . . . ?
C01A C01G C01M C015 0.7(5) . . . . ?
C01B C00W C01C P006 174.4(2) . . . . ?
C01B C00W C01C C01D -1.2(5) . . . . ?
C01C P006 N00K P003 121.50(16) . . . . ?
C01C P006 C00R C00X 124.7(3) . . . . ?
C01C P006 C00R C01K -59.0(3) . . . . ?
C01C C00W C01B C01T 0.7(5) . . . . ?
C01D C00Y C01T C01B -0.2(5) . . . . ?
C01F C00V C01O C021 1.9(5) . . . . ?
C01F C020 C027 C021 1.4(6) . . . . ?
C01I C00Q C01L C01X 0.5(5) . . . . ?
C01K C00R C00X C01U -0.2(5) . . . . ?
C01K C01Y C025 C01U -0.1(6) . . . . ?
C01L C00Q C01I C01W -1.3(5) . . . . ?
C01O C00V C01F C020 -1.7(5) . . . . ?
C01O C021 C027 C020 -1.2(6) . . . . ?
C01P C010 C012 P004 177.4(2) . . . . ?
C01P C010 C012 C016 0.9(5) . . . . ?
C01Q C00T C018 C01H -1.4(5) . . . . ?
C01Q C01E C01S C01H 0.6(5) . . . . ?
F01R P008 F3 F6 -178(4) . . . . ?
F01R P008 F6 F3 0.6(13) . . . . ?
F01R P008 F6 F20 -178(2) . . . . ?
F01R P008 F20 F6 2(3) . . . . ?
F01R F3 F6 P008 -4(9) . . . . ?
F01R F3 F6 F20 -1(13) . . . . ?
C01S C01E C01Q C00T -1.7(5) . . . . ?
C01T C00Y C01D C01C -0.4(5) . . . . ?
C01V C013 C016 C012 -0.6(5) . . . . ?
C01W C01J C01X C01L -2.4(5) . . . . ?
C01X C01J C01W C01I 1.5(5) . . . . ?
F3 P008 F6 F20 -179(3) . . . . ?
F3 P008 F20 F6 1(2) . . . . ?
F3 F6 F20 P008 -2(5) . . . . ?
F6 P008 F01R F3 -2(4) . . . . ?
F6 P008 F3 F01R 178(4) . . . . ?
F20 P008 F01R F3 -2(4) . . . . ?
F20 P008 F3 F01R 178(3) . . . . ?
F20 P008 F3 F6 -0.5(10) . . . . ?
F20 P008 F6 F3 179(3) . . . . ?
F69 P008 F01R F3 -96(4) . . . . ?
F69 P008 F3 F01R 82(4) . . . . ?
F69 P008 F3 F6 -95.9(9) . . . . ?
F69 P008 F6 F3 84.0(10) . . . . ?
F69 P008 F6 F20 -95(2) . . . . ?
F69 P008 F20 F6 87(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s6_m
_database_code_depnum_ccdc_archive 'CCDC 2293205'
loop_
_audit_author_name
_audit_author_address
'Neal Mankad'
;University of Illinois at Chicago
United States of America
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H88 Cu4 P8 S, C3 H6 O, 2(F6 P)'
_chemical_formula_sum            'C100 H88 Cu4 F8 O P8 S'
_chemical_formula_weight         1991.68
_chemical_melting_point          ?
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'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0348 0.0309 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2467 0.4706 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1837(8)
_cell_length_b                   16.4148(5)
_cell_length_c                   23.8408(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.5770(10)
_cell_angle_gamma                90
_cell_volume                     9959.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    77.15
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.9227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            165580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         16.215
_diffrn_reflns_theta_min         1.092
_diffrn_ambient_temperature      77.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   ?
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11434
_reflns_number_total             12812
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00040(13)
_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   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         12812
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+40.9515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F1, F2, F3, F4, F5, F6, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim O1: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43),
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44720(2) 0.25749(2) 0.79486(2) 0.01519(8) Uani 1 1 d . . . . .
Cu2 Cu 0.44075(2) 0.26878(2) 0.66236(2) 0.01659(8) Uani 1 1 d . . . . .
S1 S 0.500000 0.31356(5) 0.750000 0.01555(15) Uani 1 2 d S T P . .
P1 P 0.41553(2) 0.13043(4) 0.78001(3) 0.01603(12) Uani 1 1 d . . . . .
P2 P 0.37406(2) 0.18269(4) 0.65126(3) 0.01785(13) Uani 1 1 d . . . . .
P3 P 0.44441(3) 0.35403(4) 0.58928(3) 0.01897(13) Uani 1 1 d . . . . .
P4 P 0.56385(2) 0.34642(4) 0.63740(3) 0.01671(13) Uani 1 1 d . . . . .
C1 C 0.39146(10) 0.09460(15) 0.70173(11) 0.0203(5) Uani 1 1 d . . . . .
H1A H 0.419078 0.062140 0.693936 0.024 Uiso 1 1 calc R U . . .
H1B H 0.360269 0.059401 0.694549 0.024 Uiso 1 1 calc R U . . .
C2 C 0.46555(10) 0.05653(15) 0.81917(11) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.46764(13) -0.02203(17) 0.79900(13) 0.0288(6) Uani 1 1 d . . . . .
H3 H 0.441858 -0.040265 0.762731 0.035 Uiso 1 1 calc R U . . .
C4 C 0.50778(15) -0.07428(19) 0.83218(15) 0.0370(7) Uani 1 1 d . . . . .
H4 H 0.509433 -0.127865 0.817893 0.044 Uiso 1 1 calc R U . . .
C5 C 0.54502(14) -0.0494(2) 0.88527(15) 0.0366(7) Uani 1 1 d . . . . .
H5 H 0.572549 -0.085346 0.906936 0.044 Uiso 1 1 calc R U . . .
C6 C 0.54231(12) 0.0280(2) 0.90709(13) 0.0313(6) Uani 1 1 d . . . . .
H6 H 0.566954 0.044710 0.944598 0.038 Uiso 1 1 calc R U . . .
C7 C 0.50328(11) 0.08092(17) 0.87365(12) 0.0250(5) Uani 1 1 d . . . . .
H7 H 0.502091 0.134655 0.887913 0.030 Uiso 1 1 calc R U . . .
C8 C 0.36203(10) 0.10788(16) 0.80722(11) 0.0207(5) Uani 1 1 d . . . . .
C9 C 0.32860(11) 0.17051(18) 0.80969(12) 0.0246(5) Uani 1 1 d . . . . .
H9 H 0.333018 0.223388 0.795970 0.029 Uiso 1 1 calc R U . . .
C10 C 0.28859(11) 0.1561(2) 0.83220(13) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.265249 0.198760 0.833069 0.037 Uiso 1 1 calc R U . . .
C11 C 0.28296(13) 0.0798(2) 0.85322(15) 0.0375(7) Uani 1 1 d . . . . .
H11 H 0.256157 0.070284 0.869425 0.045 Uiso 1 1 calc R U . . .
C12 C 0.31616(14) 0.0169(2) 0.85087(16) 0.0370(7) Uani 1 1 d . . . . .
H12 H 0.312074 -0.035640 0.865441 0.044 Uiso 1 1 calc R U . . .
C13 C 0.35532(12) 0.03048(18) 0.82726(13) 0.0287(6) Uani 1 1 d . . . . .
H13 H 0.377551 -0.012956 0.824757 0.034 Uiso 1 1 calc R U . . .
C14 C 0.33844(10) 0.14013(19) 0.57760(12) 0.0260(5) Uani 1 1 d . . . . .
C15 C 0.33169(12) 0.0572(2) 0.56592(14) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.346622 0.018713 0.597007 0.043 Uiso 1 1 calc R U . . .
C16 C 0.30252(14) 0.0310(3) 0.50760(17) 0.0499(10) Uani 1 1 d . . . . .
H16 H 0.298304 -0.025617 0.499023 0.060 Uiso 1 1 calc R U . . .
C17 C 0.28008(14) 0.0866(3) 0.46294(16) 0.0536(12) Uani 1 1 d . . . . .
H17 H 0.259642 0.068133 0.423917 0.064 Uiso 1 1 calc R U . . .
C18 C 0.28688(13) 0.1682(3) 0.47413(14) 0.0476(10) Uani 1 1 d . . . . .
H18 H 0.271608 0.206315 0.442847 0.057 Uiso 1 1 calc R U . . .
C19 C 0.31637(12) 0.1955(2) 0.53172(13) 0.0347(7) Uani 1 1 d . . . . .
H19 H 0.321295 0.252278 0.539437 0.042 Uiso 1 1 calc R U . . .
C20 C 0.32032(10) 0.23131(16) 0.66744(11) 0.0208(5) Uani 1 1 d . . . . .
C21 C 0.32532(11) 0.31210(17) 0.68631(12) 0.0240(5) Uani 1 1 d . . . . .
H21 H 0.356565 0.341416 0.690576 0.029 Uiso 1 1 calc R U . . .
C22 C 0.28472(12) 0.34986(19) 0.69889(13) 0.0291(6) Uani 1 1 d . . . . .
H22 H 0.288222 0.405025 0.711751 0.035 Uiso 1 1 calc R U . . .
C23 C 0.23904(12) 0.3073(2) 0.69274(14) 0.0320(6) Uani 1 1 d . . . . .
H23 H 0.211557 0.332963 0.702114 0.038 Uiso 1 1 calc R U . . .
C24 C 0.23353(11) 0.2272(2) 0.67288(14) 0.0309(6) Uani 1 1 d . . . . .
H24 H 0.202061 0.198336 0.668199 0.037 Uiso 1 1 calc R U . . .
C25 C 0.27377(11) 0.18928(18) 0.65984(12) 0.0253(5) Uani 1 1 d . . . . .
H25 H 0.269674 0.134673 0.645742 0.030 Uiso 1 1 calc R U . . .
C26 C 0.50598(10) 0.41316(15) 0.61224(11) 0.0201(5) Uani 1 1 d . . . . .
H26A H 0.506963 0.446486 0.578032 0.024 Uiso 1 1 calc R U . . .
H26B H 0.506947 0.450643 0.645140 0.024 Uiso 1 1 calc R U . . .
C27 C 0.43408(10) 0.31795(18) 0.51400(11) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.42366(12) 0.23628(19) 0.50190(13) 0.0286(6) Uani 1 1 d . . . . .
H28 H 0.422699 0.200473 0.532803 0.034 Uiso 1 1 calc R U . . .
C29 C 0.41454(14) 0.2062(3) 0.44447(15) 0.0421(8) Uani 1 1 d . . . . .
H29 H 0.407249 0.149891 0.436406 0.051 Uiso 1 1 calc R U . . .
C30 C 0.41601(14) 0.2573(3) 0.39930(15) 0.0458(9) Uani 1 1 d . . . . .
H30 H 0.409933 0.236452 0.360271 0.055 Uiso 1 1 calc R U . . .
C31 C 0.42635(14) 0.3389(3) 0.41107(14) 0.0435(9) Uani 1 1 d . . . . .
H31 H 0.426971 0.374505 0.379900 0.052 Uiso 1 1 calc R U . . .
C32 C 0.43585(13) 0.3695(2) 0.46814(13) 0.0340(7) Uani 1 1 d . . . . .
H32 H 0.443599 0.425657 0.476078 0.041 Uiso 1 1 calc R U . . .
C33 C 0.39715(11) 0.43600(17) 0.58075(13) 0.0259(5) Uani 1 1 d . . . . .
C34 C 0.35736(12) 0.4557(2) 0.52717(15) 0.0350(7) Uani 1 1 d . . . . .
H34 H 0.353079 0.425137 0.491904 0.042 Uiso 1 1 calc R U . . .
C35 C 0.32382(13) 0.5206(3) 0.52565(19) 0.0459(9) Uani 1 1 d . . . . .
H35 H 0.296927 0.534700 0.489009 0.055 Uiso 1 1 calc R U . . .
C36 C 0.32927(15) 0.5641(2) 0.5765(2) 0.0493(10) Uani 1 1 d . . . . .
H36 H 0.306332 0.608435 0.574707 0.059 Uiso 1 1 calc R U . . .
C37 C 0.36766(15) 0.5441(2) 0.62998(18) 0.0416(8) Uani 1 1 d . . . . .
H37 H 0.371030 0.574281 0.665140 0.050 Uiso 1 1 calc R U . . .
C38 C 0.40145(13) 0.47977(19) 0.63255(14) 0.0320(6) Uani 1 1 d . . . . .
H38 H 0.427640 0.465406 0.669662 0.038 Uiso 1 1 calc R U . . .
C39 C 0.56886(10) 0.31011(16) 0.56778(11) 0.0195(5) Uani 1 1 d . . . . .
C40 C 0.57091(12) 0.36415(17) 0.52340(12) 0.0251(5) Uani 1 1 d . . . . .
C41 C 0.57422(12) 0.3360(2) 0.47035(13) 0.0298(6) Uani 1 1 d . . . . .
C42 C 0.57563(18) 0.2535(2) 0.46066(15) 0.0438(9) Uani 1 1 d . . . . .
H42 H 0.577917 0.233825 0.424174 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5737(2) 0.1992(2) 0.50435(16) 0.0492(10) Uani 1 1 d . . . . .
H43 H 0.574290 0.142245 0.497590 0.059 Uiso 1 1 calc R U . . .
C44 C 0.57088(13) 0.22767(17) 0.55785(13) 0.0287(6) Uani 1 1 d . . . . .
H44 H 0.570336 0.190071 0.587925 0.034 Uiso 1 1 calc R U . . .
C45 C 0.61839(11) 0.41831(16) 0.66340(11) 0.0217(5) Uani 1 1 d . . . . .
C46 C 0.61684(12) 0.48450(17) 0.69942(12) 0.0273(5) Uani 1 1 d . . . . .
H46 H 0.586769 0.493476 0.710154 0.033 Uiso 1 1 calc R U . . .
C47 C 0.65978(13) 0.53772(18) 0.71973(14) 0.0332(6) Uani 1 1 d . . . . .
H47 H 0.658427 0.583451 0.743561 0.040 Uiso 1 1 calc R U . . .
C48 C 0.70408(13) 0.5241(2) 0.70530(14) 0.0352(7) Uani 1 1 d . . . . .
H48 H 0.732972 0.560612 0.719104 0.042 Uiso 1 1 calc R U . . .
C49 C 0.70650(13) 0.4575(2) 0.67083(14) 0.0358(7) Uani 1 1 d . . . . .
H49 H 0.737224 0.447669 0.661542 0.043 Uiso 1 1 calc R U . . .
C50 C 0.66387(12) 0.40493(19) 0.64983(13) 0.0290(6) Uani 1 1 d . . . . .
H50 H 0.665580 0.359402 0.625978 0.035 Uiso 1 1 calc R U . . .
C51 C 0.4999(2) 0.6620(3) 0.69717(18) 0.0555(11) Uani 1 1 d . . . . .
H51A H 0.532515 0.693476 0.707479 0.083 Uiso 1 1 calc R U . . .
H51B H 0.469793 0.699285 0.684982 0.083 Uiso 1 1 calc R U . . .
H51C H 0.497268 0.624821 0.664101 0.083 Uiso 1 1 calc R U . . .
C52 C 0.500000 0.6145(3) 0.750000 0.0416(11) Uani 1 2 d S T P . .
O1 O 0.500000 0.5415(3) 0.750000 0.094(2) Uani 1 2 d S TU P . .
P5 P 0.14375(4) 0.69082(6) 0.30658(6) 0.0499(3) Uani 1 1 d . . . . .
F1 F 0.08351(14) 0.6925(2) 0.2898(3) 0.1152(17) Uani 1 1 d . U . . .
F2 F 0.20553(12) 0.6894(2) 0.32584(18) 0.0864(10) Uani 1 1 d . U . . .
F3 F 0.14262(18) 0.6019(2) 0.3242(3) 0.140(2) Uani 1 1 d . U . . .
F4 F 0.13833(17) 0.6628(4) 0.24376(19) 0.142(2) Uani 1 1 d . U . . .
F5 F 0.1397(3) 0.7788(3) 0.2749(4) 0.170(3) Uani 1 1 d . U . . .
F6 F 0.1467(3) 0.7394(5) 0.3593(3) 0.212(4) Uani 1 1 d . U . . .
H40 H 0.5685(15) 0.421(3) 0.5267(18) 0.039(10) Uiso 1 1 d . . . . .
H41 H 0.5763(15) 0.372(2) 0.4441(17) 0.033(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cu2 2.8580(4) 2_656 ?
Cu1 S1 2.2650(4) . ?
Cu1 P1 2.2364(7) . ?
Cu1 P4 2.2739(6) 2_656 ?
Cu2 S1 2.2659(4) . ?
Cu2 P2 2.2398(7) . ?
Cu2 P3 2.2640(7) . ?
P1 C1 1.844(3) . ?
P1 C2 1.816(3) . ?
P1 C8 1.827(2) . ?
P2 C1 1.834(3) . ?
P2 C14 1.820(3) . ?
P2 C20 1.821(3) . ?
P3 C26 1.844(3) . ?
P3 C27 1.816(3) . ?
P3 C33 1.822(3) . ?
P4 C26 1.836(3) . ?
P4 C39 1.813(2) . ?
P4 C45 1.824(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(4) . ?
C2 C7 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C19 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 C25 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.380(4) . ?
C27 C32 1.396(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 C38 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(3) . ?
C39 C44 1.378(4) . ?
C40 C41 1.379(4) . ?
C40 H40 0.94(4) . ?
C41 C42 1.377(5) . ?
C41 H41 0.88(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C50 1.401(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(4) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.481(5) . ?
C52 O1 1.197(6) . ?
P5 F1 1.543(3) . ?
P5 F2 1.578(3) . ?
P5 F3 1.522(4) . ?
P5 F4 1.524(5) . ?
P5 F5 1.615(5) . ?
P5 F6 1.466(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
S1 Cu1 Cu2 50.905(10) . 2_656 ?
S1 Cu1 P4 109.77(3) . 2_656 ?
P1 Cu1 Cu2 114.81(2) . 2_656 ?
P1 Cu1 S1 125.22(3) . . ?
P1 Cu1 P4 124.86(2) . 2_656 ?
P4 Cu1 Cu2 95.46(2) 2_656 2_656 ?
S1 Cu2 Cu1 50.879(11) . 2_656 ?
P2 Cu2 Cu1 135.90(2) . 2_656 ?
P2 Cu2 S1 126.66(2) . . ?
P2 Cu2 P3 123.49(3) . . ?
P3 Cu2 Cu1 89.15(2) . 2_656 ?
P3 Cu2 S1 107.45(3) . . ?
Cu1 S1 Cu1 132.05(4) . 2_656 ?
Cu1 S1 Cu2 78.216(16) . 2_656 ?
Cu1 S1 Cu2 78.217(16) 2_656 . ?
Cu1 S1 Cu2 86.593(18) . . ?
Cu1 S1 Cu2 86.594(18) 2_656 2_656 ?
Cu2 S1 Cu2 142.14(4) 2_656 . ?
C1 P1 Cu1 115.96(8) . . ?
C2 P1 Cu1 111.38(9) . . ?
C2 P1 C1 104.03(12) . . ?
C2 P1 C8 103.16(12) . . ?
C8 P1 Cu1 116.30(9) . . ?
C8 P1 C1 104.55(11) . . ?
C1 P2 Cu2 114.11(9) . . ?
C14 P2 Cu2 119.35(9) . . ?
C14 P2 C1 104.92(13) . . ?
C14 P2 C20 100.27(12) . . ?
C20 P2 Cu2 112.01(9) . . ?
C20 P2 C1 104.34(12) . . ?
C26 P3 Cu2 112.20(8) . . ?
C27 P3 Cu2 121.72(10) . . ?
C27 P3 C26 105.90(12) . . ?
C27 P3 C33 105.82(13) . . ?
C33 P3 Cu2 108.81(9) . . ?
C33 P3 C26 100.10(12) . . ?
C26 P4 Cu1 107.66(8) . 2_656 ?
C39 P4 Cu1 120.68(9) . 2_656 ?
C39 P4 C26 103.20(12) . . ?
C39 P4 C45 102.13(12) . . ?
C45 P4 Cu1 117.93(8) . 2_656 ?
C45 P4 C26 103.04(12) . . ?
P1 C1 H1A 109.8 . . ?
P1 C1 H1B 109.8 . . ?
P2 C1 P1 109.31(13) . . ?
P2 C1 H1A 109.8 . . ?
P2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 P1 123.9(2) . . ?
C3 C2 C7 118.8(3) . . ?
C7 C2 P1 117.2(2) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C9 C8 P1 118.7(2) . . ?
C9 C8 C13 119.7(2) . . ?
C13 C8 P1 121.6(2) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P2 123.9(2) . . ?
C19 C14 P2 116.4(2) . . ?
C19 C14 C15 119.6(3) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.3(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P2 119.44(19) . . ?
C21 C20 C25 119.6(2) . . ?
C25 C20 P2 120.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
P3 C26 H26A 109.3 . . ?
P3 C26 H26B 109.3 . . ?
P4 C26 P3 111.53(13) . . ?
P4 C26 H26A 109.3 . . ?
P4 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 P3 118.2(2) . . ?
C28 C27 C32 119.1(3) . . ?
C32 C27 P3 122.7(2) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P3 124.3(2) . . ?
C34 C33 C38 119.3(3) . . ?
C38 C33 P3 116.4(2) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P4 121.4(2) . . ?
C44 C39 P4 120.02(19) . . ?
C44 C39 C40 118.6(2) . . ?
C39 C40 H40 123(2) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 116(2) . . ?
C40 C41 H41 118(3) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 122(3) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 P4 121.1(2) . . ?
C46 C45 C50 119.0(3) . . ?
C50 C45 P4 119.9(2) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 C51 116.3(5) 2_656 . ?
O1 C52 C51 121.8(2) . . ?
O1 C52 C51 121.8(2) . 2_656 ?
F1 P5 F2 178.2(3) . . ?
F1 P5 F5 88.3(3) . . ?
F2 P5 F5 92.3(3) . . ?
F3 P5 F1 88.0(2) . . ?
F3 P5 F2 91.6(2) . . ?
F3 P5 F4 88.6(3) . . ?
F3 P5 F5 169.0(4) . . ?
F4 P5 F1 91.3(3) . . ?
F4 P5 F2 90.4(2) . . ?
F4 P5 F5 81.1(4) . . ?
F6 P5 F1 87.0(3) . . ?
F6 P5 F2 91.5(3) . . ?
F6 P5 F3 106.6(5) . . ?
F6 P5 F4 164.6(5) . . ?
F6 P5 F5 83.6(5) . . ?

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
Cu1 P1 C1 P2 -23.18(16) . . . . ?
Cu1 P1 C2 C3 -148.6(2) . . . . ?
Cu1 P1 C2 C7 32.8(2) . . . . ?
Cu1 P1 C8 C9 28.8(2) . . . . ?
Cu1 P1 C8 C13 -149.0(2) . . . . ?
Cu1 P4 C26 P3 -49.87(14) 2_656 . . . ?
Cu1 P4 C39 C40 174.19(19) 2_656 . . . ?
Cu1 P4 C39 C44 -6.0(3) 2_656 . . . ?
Cu1 P4 C45 C46 -73.2(2) 2_656 . . . ?
Cu1 P4 C45 C50 103.4(2) 2_656 . . . ?
Cu2 P2 C1 P1 59.24(14) . . . . ?
Cu2 P2 C14 C15 124.8(2) . . . . ?
Cu2 P2 C14 C19 -56.5(2) . . . . ?
Cu2 P2 C20 C21 -2.2(2) . . . . ?
Cu2 P2 C20 C25 176.33(19) . . . . ?
Cu2 P3 C26 P4 54.95(14) . . . . ?
Cu2 P3 C27 C28 0.2(3) . . . . ?
Cu2 P3 C27 C32 179.6(2) . . . . ?
Cu2 P3 C33 C34 -124.1(2) . . . . ?
Cu2 P3 C33 C38 54.5(2) . . . . ?
P1 C2 C3 C4 179.8(2) . . . . ?
P1 C2 C7 C6 178.8(2) . . . . ?
P1 C8 C9 C10 -177.7(2) . . . . ?
P1 C8 C13 C12 176.2(2) . . . . ?
P2 C14 C15 C16 178.7(2) . . . . ?
P2 C14 C19 C18 -177.9(2) . . . . ?
P2 C20 C21 C22 -179.9(2) . . . . ?
P2 C20 C25 C24 179.5(2) . . . . ?
P3 C27 C28 C29 178.8(2) . . . . ?
P3 C27 C32 C31 -178.4(2) . . . . ?
P3 C33 C34 C35 -179.1(3) . . . . ?
P3 C33 C38 C37 178.9(2) . . . . ?
P4 C39 C40 C41 -179.4(2) . . . . ?
P4 C39 C44 C43 178.8(3) . . . . ?
P4 C45 C46 C47 178.7(2) . . . . ?
P4 C45 C50 C49 -177.9(2) . . . . ?
C1 P1 C2 C3 -23.0(2) . . . . ?
C1 P1 C2 C7 158.46(19) . . . . ?
C1 P1 C8 C9 -100.5(2) . . . . ?
C1 P1 C8 C13 81.8(2) . . . . ?
C1 P2 C14 C15 -4.6(3) . . . . ?
C1 P2 C14 C19 174.1(2) . . . . ?
C1 P2 C20 C21 121.8(2) . . . . ?
C1 P2 C20 C25 -59.7(2) . . . . ?
C2 P1 C1 P2 -145.84(13) . . . . ?
C2 P1 C8 C9 151.0(2) . . . . ?
C2 P1 C8 C13 -26.8(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C7 -2.8(5) . . . . ?
C5 C6 C7 C2 2.1(4) . . . . ?
C7 C2 C3 C4 -1.7(4) . . . . ?
C8 P1 C1 P2 106.26(14) . . . . ?
C8 P1 C2 C3 85.9(2) . . . . ?
C8 P1 C2 C7 -92.6(2) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C8 C13 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C8 1.5(5) . . . . ?
C13 C8 C9 C10 0.1(4) . . . . ?
C14 P2 C1 P1 -168.31(13) . . . . ?
C14 P2 C20 C21 -129.8(2) . . . . ?
C14 P2 C20 C25 48.7(2) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C14 -0.4(5) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C20 P2 C1 P1 -63.33(15) . . . . ?
C20 P2 C14 C15 -112.6(3) . . . . ?
C20 P2 C14 C19 66.1(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C20 C25 C24 -2.0(4) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C20 0.8(4) . . . . ?
C25 C20 C21 C22 1.6(4) . . . . ?
C26 P3 C27 C28 129.8(2) . . . . ?
C26 P3 C27 C32 -50.7(3) . . . . ?
C26 P3 C33 C34 118.1(3) . . . . ?
C26 P3 C33 C38 -63.3(2) . . . . ?
C26 P4 C39 C40 54.1(2) . . . . ?
C26 P4 C39 C44 -126.1(2) . . . . ?
C26 P4 C45 C46 45.2(2) . . . . ?
C26 P4 C45 C50 -138.2(2) . . . . ?
C27 P3 C26 P4 -80.02(15) . . . . ?
C27 P3 C33 C34 8.3(3) . . . . ?
C27 P3 C33 C38 -173.2(2) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C27 C32 C31 1.1(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C27 -1.2(5) . . . . ?
C32 C27 C28 C29 -0.6(4) . . . . ?
C33 P3 C26 P4 170.19(13) . . . . ?
C33 P3 C27 C28 -124.5(2) . . . . ?
C33 P3 C27 C32 54.9(3) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C33 C38 C37 -2.4(4) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C36 C37 C38 C33 1.0(5) . . . . ?
C38 C33 C34 C35 2.4(5) . . . . ?
C39 P4 C26 P3 78.78(15) . . . . ?
C39 P4 C45 C46 152.0(2) . . . . ?
C39 P4 C45 C50 -31.4(2) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C40 C39 C44 C43 -1.4(5) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C42 C43 C44 C39 1.4(6) . . . . ?
C44 C39 C40 C41 0.8(4) . . . . ?
C45 P4 C26 P3 -175.20(12) . . . . ?
C45 P4 C39 C40 -52.6(2) . . . . ?
C45 P4 C39 C44 127.2(2) . . . . ?
C45 C46 C47 C48 -1.3(4) . . . . ?
C46 C45 C50 C49 -1.2(4) . . . . ?
C46 C47 C48 C49 -0.3(5) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C48 C49 C50 C45 -0.3(5) . . . . ?
C50 C45 C46 C47 2.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 56.7 0.0 ?
2 0.000 0.500 0.500 56.7 0.0 ?
3 0.250 0.250 0.000 127.8 34.4 '0.8 CH3CH2OCH2CH3'
4 0.250 0.750 0.500 127.8 34.4 '0.8 CH3CH2OCH2CH3'
5 0.500 0.000 0.500 56.7 0.0 ?
6 0.500 0.000 1.000 56.7 0.0 ?
7 0.750 0.250 0.500 127.8 34.4 '0.8 CH3CH2OCH2CH3'
8 0.750 0.750 0.000 127.8 34.4 '0.8 CH3CH2OCH2CH3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
