# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1966159'
loop_
_audit_author_name
_audit_author_address
'Amelie Nicolay'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(DPFN)Cu2(MeCP)](NTf2)2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H23 Cu2 F14 N8 O8 P S4'
_chemical_formula_weight         1247.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0259 0.0145 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0415 0.0260 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0620 0.0433 'Calculated using XDISP in WinGX (Farrugia, 1999)'
P P 0.2653 0.3578 'Calculated using XDISP in WinGX (Farrugia, 1999)'
S S 0.3036 0.4607 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Cu Cu -4.4054 0.4903 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   19.7106(2)
_cell_length_b                   9.94890(10)
_cell_length_c                   22.7748(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8080(10)
_cell_angle_gamma                90
_cell_volume                     4400.83(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15716
_cell_measurement_theta_min      3.7590
_cell_measurement_theta_max      74.1730

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.233
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.39222
_diffrn_radiation_type           'Cu K\b'
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_reflns_number            29513
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         74.203
_diffrn_reflns_theta_full        72.450
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11820
_reflns_number_gt                10579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
# start Validation Reply Form
_vrf_RADNT01_shelx               
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: The radiation used was Cu K\b (1.3922 A).
;
# end Validation Reply Form

_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1316P)²+4.5577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11820
_refine_ls_number_parameters     659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   0.618
_refine_ls_restrained_S_all      0.618
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.25419(7) -0.06491(14) 0.55506(6) 0.0219(2) Uani 1 1 d . . . . .
C2 C 0.30416(8) -0.16315(14) 0.57704(7) 0.0255(3) Uani 1 1 d . . . . .
H2 H 0.295098 -0.256079 0.570032 0.031 Uiso 1 1 calc R U . . .
C3 C 0.36581(8) -0.12081(15) 0.60862(7) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.399905 -0.184419 0.624706 0.031 Uiso 1 1 calc R U . . .
C4 C 0.37831(7) 0.01803(15) 0.61709(6) 0.0223(2) Uani 1 1 d . . . . .
C5 C 0.32469(7) 0.10859(13) 0.59573(6) 0.0196(2) Uani 1 1 d . . . . .
C6 C 0.44264(8) 0.07134(16) 0.64367(7) 0.0258(3) Uani 1 1 d . . . . .
H6 H 0.478972 0.013275 0.660704 0.031 Uiso 1 1 calc R U . . .
C7 C 0.45201(7) 0.20767(16) 0.64459(7) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.495426 0.245567 0.660736 0.030 Uiso 1 1 calc R U . . .
C8 C 0.39592(7) 0.29093(14) 0.62107(6) 0.0198(2) Uani 1 1 d . . . . .
C9 C 0.40654(7) 0.44327(14) 0.61870(6) 0.0201(2) Uani 1 1 d . . . . .
C10 C 0.38607(7) 0.50144(14) 0.55572(6) 0.0196(2) Uani 1 1 d . . . . .
C11 C 0.43323(8) 0.57594(15) 0.53060(7) 0.0242(3) Uani 1 1 d . . . . .
H11 H 0.478641 0.590046 0.551513 0.029 Uiso 1 1 calc R U . . .
C12 C 0.41236(9) 0.62949(16) 0.47400(7) 0.0284(3) Uani 1 1 d . . . . .
H12 H 0.443382 0.681694 0.455768 0.034 Uiso 1 1 calc R U . . .
C13 C 0.34608(9) 0.60618(16) 0.44443(7) 0.0289(3) Uani 1 1 d . . . . .
H13 H 0.331180 0.640622 0.405465 0.035 Uiso 1 1 calc R U . . .
C14 C 0.30176(8) 0.53138(15) 0.47289(7) 0.0246(3) Uani 1 1 d . . . . .
H14 H 0.256283 0.514888 0.452614 0.029 Uiso 1 1 calc R U . . .
C15 C 0.36986(7) 0.52018(14) 0.66230(6) 0.0203(2) Uani 1 1 d . . . . .
C16 C 0.40603(8) 0.60088(15) 0.70677(7) 0.0250(3) Uani 1 1 d . . . . .
H16 H 0.454856 0.605875 0.712953 0.030 Uiso 1 1 calc R U . . .
C17 C 0.36801(9) 0.67401(17) 0.74187(7) 0.0293(3) Uani 1 1 d . . . . .
H17 H 0.390688 0.730946 0.772550 0.035 Uiso 1 1 calc R U . . .
C18 C 0.29705(9) 0.66345(17) 0.73189(7) 0.0296(3) Uani 1 1 d . . . . .
H18 H 0.270362 0.712123 0.755704 0.036 Uiso 1 1 calc R U . . .
C19 C 0.26558(8) 0.58022(16) 0.68633(7) 0.0262(3) Uani 1 1 d . . . . .
H19 H 0.216802 0.573230 0.679307 0.031 Uiso 1 1 calc R U . . .
C20 C 0.18887(8) -0.10667(13) 0.51248(7) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.18239(7) -0.02981(14) 0.45338(6) 0.0225(2) Uani 1 1 d . . . . .
C22 C 0.18444(10) -0.09738(17) 0.40080(8) 0.0312(3) Uani 1 1 d . . . . .
H22 H 0.191010 -0.191960 0.400595 0.037 Uiso 1 1 calc R U . . .
C23 C 0.17666(11) -0.02387(19) 0.34802(8) 0.0359(4) Uani 1 1 d . . . . .
H23 H 0.177372 -0.068086 0.311159 0.043 Uiso 1 1 calc R U . . .
C24 C 0.16791(9) 0.11389(18) 0.34965(7) 0.0309(3) Uani 1 1 d . . . . .
H24 H 0.162601 0.165817 0.314153 0.037 Uiso 1 1 calc R U . . .
C25 C 0.16707(8) 0.17448(15) 0.40445(7) 0.0236(3) Uani 1 1 d . . . . .
H25 H 0.161636 0.269243 0.405871 0.028 Uiso 1 1 calc R U . . .
C26 C 0.12328(8) -0.09328(15) 0.53908(7) 0.0240(3) Uani 1 1 d . . . . .
C27 C 0.07905(9) -0.20131(16) 0.54146(8) 0.0306(3) Uani 1 1 d . . . . .
H27 H 0.089866 -0.288164 0.528386 0.037 Uiso 1 1 calc R U . . .
C28 C 0.01860(9) -0.17840(19) 0.56353(8) 0.0342(3) Uani 1 1 d . . . . .
H28 H -0.012675 -0.249916 0.566154 0.041 Uiso 1 1 calc R U . . .
C29 C 0.00444(8) -0.05002(19) 0.58168(7) 0.0306(3) Uani 1 1 d . . . . .
H29 H -0.036617 -0.032232 0.596923 0.037 Uiso 1 1 calc R U . . .
C30 C 0.05124(8) 0.05218(16) 0.57722(7) 0.0259(3) Uani 1 1 d . . . . .
H30 H 0.041261 0.140357 0.589312 0.031 Uiso 1 1 calc R U . . .
C31 C 0.17362(7) 0.31713(14) 0.60129(7) 0.0217(2) Uani 1 1 d . . . . .
C32 C 0.17590(9) 0.26784(17) 0.66308(7) 0.0285(3) Uani 1 1 d . . . . .
H32A H 0.191444 0.340427 0.691268 0.043 Uiso 1 1 calc R U . . .
H32B H 0.207940 0.192011 0.670543 0.043 Uiso 1 1 calc R U . . .
H32C H 0.129812 0.238541 0.668250 0.043 Uiso 1 1 calc R U . . .
C40 C 0.60423(13) 0.9906(2) 0.56576(9) 0.0430(5) Uani 1 1 d . . . . .
C41 C 0.63783(9) 0.61290(19) 0.71260(8) 0.0343(3) Uani 1 1 d . . . . .
C50 C 1.01782(11) 0.5115(3) 0.68496(12) 0.0491(5) Uani 1 1 d . . . . .
C51 C 0.86181(12) 0.3989(2) 0.77077(8) 0.0428(4) Uani 1 1 d . . . . .
N1 N 0.26235(6) 0.06505(12) 0.56636(5) 0.0199(2) Uani 1 1 d . . . . .
N2 N 0.33368(6) 0.24445(12) 0.60007(5) 0.0190(2) Uani 1 1 d . . . . .
N3 N 0.17360(6) 0.10470(12) 0.45534(6) 0.0208(2) Uani 1 1 d . . . . .
N4 N 0.11000(6) 0.03085(13) 0.55647(6) 0.0229(2) Uani 1 1 d . . . . .
N5 N 0.32086(6) 0.48156(12) 0.52800(5) 0.0204(2) Uani 1 1 d . . . . .
N6 N 0.30130(6) 0.50927(12) 0.65184(6) 0.0222(2) Uani 1 1 d . . . . .
N10 N 0.57150(7) 0.77499(15) 0.62616(6) 0.0286(3) Uani 1 1 d . . . . .
N11 N 0.90043(8) 0.36430(14) 0.66786(7) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.68292(7) 0.78105(18) 0.58215(7) 0.0449(3) Uani 1 1 d . . . . .
O2 O 0.56930(7) 0.75817(15) 0.51895(6) 0.0365(3) Uani 1 1 d . . . . .
O3 O 0.66673(8) 0.86524(16) 0.70757(7) 0.0426(3) Uani 1 1 d . . . . .
O4 O 0.55236(8) 0.80242(15) 0.72839(7) 0.0401(3) Uani 1 1 d . . . . .
O5 O 0.98648(9) 0.33324(17) 0.60401(9) 0.0499(4) Uani 1 1 d . . . . .
O6 O 0.92160(9) 0.54454(19) 0.59452(8) 0.0513(4) Uani 1 1 d . . . . .
O7 O 0.83384(8) 0.57634(13) 0.68668(8) 0.0413(3) Uani 1 1 d . . . . .
O8 O 0.77708(6) 0.35542(13) 0.67391(6) 0.0311(2) Uani 1 1 d . . . . .
F1 F 0.19630(5) -0.24214(9) 0.49974(5) 0.02927(19) Uani 1 1 d . . . . .
F2 F 0.47637(4) 0.46561(10) 0.63555(4) 0.02542(17) Uani 1 1 d . . . . .
F10 F 0.63185(11) 1.03028(16) 0.51974(7) 0.0673(5) Uani 1 1 d . . . . .
F11 F 0.63482(14) 1.05395(15) 0.61346(7) 0.0795(6) Uani 1 1 d . . . . .
F12 F 0.53942(11) 1.02985(17) 0.55642(9) 0.0711(5) Uani 1 1 d . . . . .
F13 F 0.67552(6) 0.61243(14) 0.76688(5) 0.0446(3) Uani 1 1 d . . . . .
F14 F 0.67587(10) 0.56978(18) 0.67509(7) 0.0651(5) Uani 1 1 d . . . . .
F15 F 0.58604(7) 0.52815(13) 0.71471(8) 0.0579(4) Uani 1 1 d . . . . .
F20 F 1.06820(8) 0.55371(19) 0.65728(10) 0.0699(5) Uani 1 1 d . . . . .
F21 F 0.99397(8) 0.61551(19) 0.71147(10) 0.0759(6) Uani 1 1 d . . . . .
F22 F 1.04441(9) 0.4241(3) 0.72613(9) 0.0807(6) Uani 1 1 d . . . . .
F23 F 0.91930(10) 0.4615(3) 0.79294(7) 0.0848(7) Uani 1 1 d . . . . .
F24 F 0.81215(10) 0.44247(16) 0.79892(6) 0.0569(4) Uani 1 1 d . . . . .
F25 F 0.86842(9) 0.26696(18) 0.78058(7) 0.0599(4) Uani 1 1 d . . . . .
P1 P 0.14227(2) 0.40504(4) 0.54243(2) 0.02356(8) Uani 1 1 d . . . . .
S1 S 0.61071(2) 0.80709(4) 0.57260(2) 0.02791(8) Uani 1 1 d . . . . .
S2 S 0.60641(2) 0.78409(4) 0.69403(2) 0.02801(8) Uani 1 1 d . . . . .
S3 S 0.95057(2) 0.43447(4) 0.63072(2) 0.03049(9) Uani 1 1 d . . . . .
S4 S 0.83843(2) 0.43355(3) 0.69123(2) 0.02405(8) Uani 1 1 d . . . . .
Cu1 Cu 0.17622(2) 0.18567(3) 0.53530(2) 0.01996(7) Uani 1 1 d . . . . .
Cu2 Cu 0.25864(2) 0.38889(3) 0.57514(2) 0.01965(7) Uani 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
C1 N1 1.3228(18) . ?
C1 C2 1.417(2) . ?
C1 C20 1.531(2) . ?
C2 C3 1.369(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4107(18) . ?
C4 C6 1.412(2) . ?
C5 N2 1.3646(17) . ?
C5 N1 1.3656(17) . ?
C6 C7 1.369(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4119(19) . ?
C7 H7 0.9500 . ?
C8 N2 1.3221(17) . ?
C8 C9 1.5322(19) . ?
C9 F2 1.3824(15) . ?
C9 C15 1.5292(19) . ?
C9 C10 1.5356(19) . ?
C10 N5 1.3466(17) . ?
C10 C11 1.3863(19) . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 N5 1.3423(19) . ?
C14 H14 0.9500 . ?
C15 N6 1.3360(18) . ?
C15 C16 1.3902(19) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 N6 1.3414(18) . ?
C19 H19 0.9500 . ?
C20 F1 1.3916(15) . ?
C20 C26 1.524(2) . ?
C20 C21 1.534(2) . ?
C21 N3 1.3511(17) . ?
C21 C22 1.380(2) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 N3 1.3383(19) . ?
C25 H25 0.9500 . ?
C26 N4 1.3363(19) . ?
C26 C27 1.391(2) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 N4 1.3403(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.484(2) . ?
C31 P1 1.6315(15) . ?
C31 Cu1 1.9996(14) . ?
C31 Cu2 2.0032(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 F11 1.310(3) . ?
C40 F12 1.318(3) . ?
C40 F10 1.321(2) . ?
C40 S1 1.835(2) . ?
C41 F14 1.302(2) . ?
C41 F13 1.329(2) . ?
C41 F15 1.331(2) . ?
C41 S2 1.8368(19) . ?
C50 F21 1.324(3) . ?
C50 F22 1.321(4) . ?
C50 F20 1.332(3) . ?
C50 S3 1.820(2) . ?
C51 F23 1.316(3) . ?
C51 F24 1.331(3) . ?
C51 F25 1.334(3) . ?
C51 S4 1.825(2) . ?
N1 Cu1 2.1010(12) . ?
N2 Cu2 2.0710(12) . ?
N3 Cu1 1.9838(12) . ?
N4 Cu1 2.1267(13) . ?
N5 Cu2 1.9888(12) . ?
N6 Cu2 2.1663(12) . ?
N10 S1 1.5836(14) . ?
N10 S2 1.5839(15) . ?
N11 S3 1.5699(15) . ?
N11 S4 1.5725(15) . ?
O1 S1 1.4265(14) . ?
O2 S1 1.4340(13) . ?
O3 S2 1.4268(14) . ?
O4 S2 1.4369(14) . ?
O5 S3 1.4254(15) . ?
O6 S3 1.4299(17) . ?
O7 S4 1.4261(13) . ?
O8 S4 1.4352(12) . ?
P1 Cu2 2.2933(4) . ?
P1 Cu1 2.2966(4) . ?
Cu1 Cu2 2.6548(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
N1 C1 C2 123.45(14) . . ?
N1 C1 C20 116.72(12) . . ?
C2 C1 C20 119.70(12) . . ?
C3 C2 C1 118.35(13) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.47(13) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.36(13) . . ?
C5 C4 C6 118.24(13) . . ?
C3 C4 C6 123.34(13) . . ?
N2 C5 N1 116.40(12) . . ?
N2 C5 C4 121.82(13) . . ?
N1 C5 C4 121.67(13) . . ?
C7 C6 C4 119.20(13) . . ?
C7 C6 H6 120.4 . . ?
C4 C6 H6 120.4 . . ?
C6 C7 C8 118.73(14) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N2 C8 C7 123.40(13) . . ?
N2 C8 C9 117.21(12) . . ?
C7 C8 C9 119.39(12) . . ?
F2 C9 C8 106.55(11) . . ?
F2 C9 C15 107.33(11) . . ?
C8 C9 C15 112.93(11) . . ?
F2 C9 C10 106.82(11) . . ?
C8 C9 C10 112.95(11) . . ?
C15 C9 C10 109.87(11) . . ?
N5 C10 C11 122.59(13) . . ?
N5 C10 C9 117.42(12) . . ?
C11 C10 C9 119.94(12) . . ?
C10 C11 C12 118.30(14) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 119.51(14) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 118.65(14) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N5 C14 C13 122.37(14) . . ?
N5 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N6 C15 C16 123.66(13) . . ?
N6 C15 C9 114.79(12) . . ?
C16 C15 C9 121.44(13) . . ?
C15 C16 C17 117.47(14) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
C18 C17 C16 119.66(14) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.61(14) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N6 C19 C18 122.63(15) . . ?
N6 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
F1 C20 C26 107.10(12) . . ?
F1 C20 C1 106.73(11) . . ?
C26 C20 C1 113.77(12) . . ?
F1 C20 C21 107.21(12) . . ?
C26 C20 C21 110.83(12) . . ?
C1 C20 C21 110.83(12) . . ?
N3 C21 C22 122.28(14) . . ?
N3 C21 C20 117.17(12) . . ?
C22 C21 C20 120.54(13) . . ?
C21 C22 C23 118.55(15) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 119.55(15) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.36(15) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N3 C25 C24 122.62(14) . . ?
N3 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N4 C26 C27 123.15(15) . . ?
N4 C26 C20 114.89(12) . . ?
C27 C26 C20 121.85(14) . . ?
C28 C27 C26 118.00(16) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C29 C28 C27 119.23(15) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 118.90(16) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N4 C30 C29 122.32(15) . . ?
N4 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C32 C31 P1 154.50(12) . . ?
C32 C31 Cu1 119.76(10) . . ?
P1 C31 Cu1 77.74(6) . . ?
C32 C31 Cu2 120.54(11) . . ?
P1 C31 Cu2 77.49(6) . . ?
Cu1 C31 Cu2 83.09(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F11 C40 F12 106.7(2) . . ?
F11 C40 F10 108.7(2) . . ?
F12 C40 F10 107.6(2) . . ?
F11 C40 S1 113.11(17) . . ?
F12 C40 S1 111.08(16) . . ?
F10 C40 S1 109.41(14) . . ?
F14 C41 F13 108.43(16) . . ?
F14 C41 F15 110.24(18) . . ?
F13 C41 F15 105.94(17) . . ?
F14 C41 S2 111.33(15) . . ?
F13 C41 S2 109.30(13) . . ?
F15 C41 S2 111.41(12) . . ?
F21 C50 F22 108.7(2) . . ?
F21 C50 F20 108.7(2) . . ?
F22 C50 F20 107.8(2) . . ?
F21 C50 S3 111.38(16) . . ?
F22 C50 S3 111.07(18) . . ?
F20 C50 S3 109.09(18) . . ?
F23 C51 F24 108.5(2) . . ?
F23 C51 F25 110.4(2) . . ?
F24 C51 F25 107.39(19) . . ?
F23 C51 S4 110.28(17) . . ?
F24 C51 S4 109.55(15) . . ?
F25 C51 S4 110.70(15) . . ?
C1 N1 C5 118.35(12) . . ?
C1 N1 Cu1 115.36(10) . . ?
C5 N1 Cu1 126.29(9) . . ?
C8 N2 C5 118.28(12) . . ?
C8 N2 Cu2 115.59(9) . . ?
C5 N2 Cu2 126.13(9) . . ?
C25 N3 C21 118.63(13) . . ?
C25 N3 Cu1 124.61(10) . . ?
C21 N3 Cu1 116.69(10) . . ?
C26 N4 C30 118.39(13) . . ?
C26 N4 Cu1 116.32(10) . . ?
C30 N4 Cu1 124.46(11) . . ?
C14 N5 C10 118.52(13) . . ?
C14 N5 Cu2 125.12(10) . . ?
C10 N5 Cu2 116.24(10) . . ?
C15 N6 C19 117.95(13) . . ?
C15 N6 Cu2 115.50(9) . . ?
C19 N6 Cu2 126.36(10) . . ?
S1 N10 S2 123.53(9) . . ?
S3 N11 S4 125.76(10) . . ?
C31 P1 Cu2 58.51(5) . . ?
C31 P1 Cu1 58.30(5) . . ?
Cu2 P1 Cu1 70.676(14) . . ?
O1 S1 O2 118.46(9) . . ?
O1 S1 N10 116.81(9) . . ?
O2 S1 N10 107.84(8) . . ?
O1 S1 C40 104.28(11) . . ?
O2 S1 C40 104.13(10) . . ?
N10 S1 C40 103.30(8) . . ?
O3 S2 O4 118.57(9) . . ?
O3 S2 N10 116.79(8) . . ?
O4 S2 N10 107.44(8) . . ?
O3 S2 C41 103.83(10) . . ?
O4 S2 C41 104.15(9) . . ?
N10 S2 C41 104.19(8) . . ?
O5 S3 O6 118.27(11) . . ?
O5 S3 N11 108.64(9) . . ?
O6 S3 N11 115.15(9) . . ?
O5 S3 C50 103.30(11) . . ?
O6 S3 C50 104.00(13) . . ?
N11 S3 C50 105.91(10) . . ?
O7 S4 O8 118.65(9) . . ?
O7 S4 N11 117.08(8) . . ?
O8 S4 N11 109.67(8) . . ?
O7 S4 C51 105.24(11) . . ?
O8 S4 C51 103.23(9) . . ?
N11 S4 C51 100.01(10) . . ?
N3 Cu1 C31 162.85(6) . . ?
N3 Cu1 N1 88.30(5) . . ?
C31 Cu1 N1 104.07(5) . . ?
N3 Cu1 N4 89.60(5) . . ?
C31 Cu1 N4 102.01(5) . . ?
N1 Cu1 N4 90.11(5) . . ?
N3 Cu1 P1 119.24(4) . . ?
C31 Cu1 P1 43.96(4) . . ?
N1 Cu1 P1 138.37(4) . . ?
N4 Cu1 P1 118.35(4) . . ?
N3 Cu1 Cu2 122.80(4) . . ?
C31 Cu1 Cu2 48.51(4) . . ?
N1 Cu1 Cu2 84.69(3) . . ?
N4 Cu1 Cu2 146.88(4) . . ?
P1 Cu1 Cu2 54.604(12) . . ?
N5 Cu2 C31 161.77(6) . . ?
N5 Cu2 N2 89.56(5) . . ?
C31 Cu2 N2 105.41(5) . . ?
N5 Cu2 N6 89.35(5) . . ?
C31 Cu2 N6 100.76(5) . . ?
N2 Cu2 N6 90.09(5) . . ?
N5 Cu2 P1 117.82(4) . . ?
C31 Cu2 P1 43.99(4) . . ?
N2 Cu2 P1 139.97(4) . . ?
N6 Cu2 P1 116.91(4) . . ?
N5 Cu2 Cu1 124.49(4) . . ?
C31 Cu2 Cu1 48.39(4) . . ?
N2 Cu2 Cu1 86.11(3) . . ?
N6 Cu2 Cu1 145.85(4) . . ?
P1 Cu2 Cu1 54.720(12) . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.064


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1966161'
loop_
_audit_author_name
_audit_author_address
'Amelie Nicolay'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            mszxr090
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cu2 F2 N6, 2(C2 F6 N O4 S2), C4 H8 O1'
_chemical_formula_sum            'C42 H34 Cu2 F14 N8 O9 S4'
_chemical_formula_weight         1316.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5211(4)
_cell_length_b                   14.8116(5)
_cell_length_c                   15.6245(5)
_cell_angle_alpha                76.518(2)
_cell_angle_beta                 67.701(2)
_cell_angle_gamma                76.651(2)
_cell_volume                     2574.23(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            39250
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9395
_reflns_number_gt                7961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2 v. 2014.11-0'
_computing_cell_refinement       'Bruker APEX2 v. 2014.11-0'
_computing_data_reduction        'Bruker APEX2 v. 2014.11-0'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+4.2101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9395
_refine_ls_number_parameters     714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3527(2) 0.56260(17) 0.76076(18) 0.0162(5) Uani 1 1 d . . . . .
C2 C 0.4484(2) 0.49982(18) 0.71335(19) 0.0204(6) Uani 1 1 d . . . . .
H2 H 0.4696 0.4391 0.7446 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5099(2) 0.52810(18) 0.62171(19) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.5770 0.4883 0.5888 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4728(2) 0.61747(18) 0.57576(19) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.5214(2) 0.64843(19) 0.47876(19) 0.0200(6) Uani 1 1 d . . . . .
H5 H 0.5892 0.6126 0.4415 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4705(2) 0.72979(19) 0.43894(19) 0.0202(6) Uani 1 1 d . . . . .
H6 H 0.4993 0.7499 0.3731 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3741(2) 0.78398(18) 0.49715(18) 0.0160(5) Uani 1 1 d . . . . .
C8 C 0.3769(2) 0.67582(17) 0.62958(18) 0.0161(5) Uani 1 1 d . . . . .
C9 C 0.2777(2) 0.53179(17) 0.86265(18) 0.0176(5) Uani 1 1 d . . . . .
C10 C 0.2983(2) 0.58083(18) 0.92953(18) 0.0173(5) Uani 1 1 d . . . . .
C11 C 0.3437(2) 0.52995(19) 0.99777(18) 0.0204(6) Uani 1 1 d . . . . .
H11 H 0.3628 0.4634 1.0044 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3607(2) 0.5786(2) 1.05627(19) 0.0237(6) Uani 1 1 d . . . . .
H12 H 0.3914 0.5456 1.1040 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3326(2) 0.6750(2) 1.04434(19) 0.0246(6) Uani 1 1 d . . . . .
H13 H 0.3444 0.7097 1.0831 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2870(2) 0.72041(19) 0.97508(18) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.2667 0.7869 0.9678 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1492(2) 0.54348(18) 0.87183(17) 0.0168(5) Uani 1 1 d . . . . .
C16 C 0.0964(2) 0.46621(19) 0.88648(17) 0.0193(6) Uani 1 1 d . . . . .
H16 H 0.1384 0.4044 0.8936 0.023 Uiso 1 1 calc R U . . .
C17 C -0.0187(2) 0.4803(2) 0.89061(18) 0.0219(6) Uani 1 1 d . . . . .
H17 H -0.0563 0.4282 0.9000 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0781(2) 0.5712(2) 0.88090(18) 0.0225(6) Uani 1 1 d . . . . .
H18 H -0.1571 0.5826 0.8836 0.027 Uiso 1 1 calc R U . . .
C19 C -0.0199(2) 0.6449(2) 0.86716(19) 0.0223(6) Uani 1 1 d . . . . .
H19 H -0.0611 0.7073 0.8616 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3131(2) 0.87479(18) 0.45384(18) 0.0183(5) Uani 1 1 d . . . . .
C21 C 0.3348(2) 0.96157(17) 0.47775(18) 0.0168(5) Uani 1 1 d . . . . .
C22 C 0.4047(2) 1.02260(19) 0.41087(19) 0.0214(6) Uani 1 1 d . . . . .
H22 H 0.4448 1.0102 0.3486 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4146(2) 1.1026(2) 0.4374(2) 0.0251(6) Uani 1 1 d . . . . .
H23 H 0.4627 1.1458 0.3935 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3539(2) 1.11875(19) 0.52816(19) 0.0228(6) Uani 1 1 d . . . . .
H24 H 0.3573 1.1742 0.5471 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2878(2) 1.05264(18) 0.59135(19) 0.0199(6) Uani 1 1 d . . . . .
H25 H 0.2468 1.0634 0.6541 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1816(2) 0.87493(17) 0.47980(18) 0.0173(5) Uani 1 1 d . . . . .
C27 C 0.1329(2) 0.89010(18) 0.41055(19) 0.0211(6) Uani 1 1 d . . . . .
H27 H 0.1804 0.8997 0.3462 0.025 Uiso 1 1 calc R U . . .
C28 C 0.0141(2) 0.89101(19) 0.4366(2) 0.0247(6) Uani 1 1 d . . . . .
H28 H -0.0212 0.9016 0.3902 0.030 Uiso 1 1 calc R U . . .
C29 C -0.0527(2) 0.87638(19) 0.5306(2) 0.0238(6) Uani 1 1 d . . . . .
H29 H -0.1342 0.8755 0.5499 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0016(2) 0.86298(18) 0.5960(2) 0.0210(6) Uani 1 1 d . . . . .
H30 H -0.0443 0.8535 0.6607 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3108(2) 0.90448(19) 0.7912(2) 0.0232(6) Uani 1 1 d . . . . .
H31A H 0.3378 0.9539 0.7379 0.035 Uiso 1 1 calc R U . . .
H31B H 0.3747 0.8516 0.7901 0.035 Uiso 1 1 calc R U . . .
H31C H 0.2860 0.9295 0.8498 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2102(2) 0.87164(17) 0.78514(17) 0.0163(5) Uani 1 1 d . . . . .
C33 C 0.1036(2) 0.87305(17) 0.80003(18) 0.0175(5) Uani 1 1 d . . . . .
C34 C -0.0227(2) 0.9086(2) 0.8427(2) 0.0264(6) Uani 1 1 d . . . . .
H34A H -0.0456 0.8954 0.9111 0.040 Uiso 1 1 calc R U . . .
H34B H -0.0684 0.8773 0.8229 0.040 Uiso 1 1 calc R U . . .
H34C H -0.0377 0.9766 0.8222 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5692(2) 0.9042(2) 0.8895(2) 0.0305(7) Uani 1 1 d . . . . .
C36 C 0.7504(3) 0.6494(2) 0.6817(2) 0.0328(7) Uani 1 1 d . . . . .
C37 C 0.3132(3) 0.1855(2) 0.8830(2) 0.0383(8) Uani 1 1 d . . . . .
C38 C -0.0259(3) 0.2484(3) 0.7574(3) 0.0542(11) Uani 1 1 d . . . . .
C50 C 0.1887(3) 0.6246(3) 0.4813(4) 0.0614(12) Uani 1 1 d . . . . .
H50A H 0.2365 0.6253 0.4141 0.074 Uiso 1 1 calc R U . . .
H50B H 0.1567 0.6904 0.4917 0.074 Uiso 1 1 calc R U . . .
C51 C 0.0928(3) 0.5708(3) 0.5072(3) 0.0605(12) Uani 1 1 d . . . . .
H51A H 0.1033 0.5372 0.4560 0.073 Uiso 1 1 calc R U . . .
H51B H 0.0165 0.6130 0.5205 0.073 Uiso 1 1 calc R U . . .
C52 C 0.0986(3) 0.5022(3) 0.5938(3) 0.0545(10) Uani 1 1 d . . . . .
H52A H 0.1307 0.4376 0.5795 0.065 Uiso 1 1 calc R U . . .
H52B H 0.0205 0.5022 0.6432 0.065 Uiso 1 1 calc R U . . .
C53 C 0.1804(3) 0.5396(3) 0.6230(3) 0.0480(9) Uani 1 1 d . . . . .
H53A H 0.1365 0.5867 0.6649 0.058 Uiso 1 1 calc R U . . .
H53B H 0.2239 0.4880 0.6558 0.058 Uiso 1 1 calc R U . . .
N1 N 0.31959(17) 0.64907(14) 0.72227(14) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.33202(17) 0.76162(14) 0.58955(14) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.27010(18) 0.67495(15) 0.91749(15) 0.0175(5) Uani 1 1 d . . . . .
N4 N 0.09217(18) 0.63255(15) 0.86127(15) 0.0189(5) Uani 1 1 d . . . . .
N5 N 0.27954(18) 0.97418(15) 0.56723(15) 0.0180(5) Uani 1 1 d . . . . .
N6 N 0.11662(18) 0.86284(14) 0.57172(15) 0.0176(5) Uani 1 1 d . . . . .
N7 N 0.63195(19) 0.80577(15) 0.75178(15) 0.0199(5) Uani 1 1 d . . . . .
N8 N 0.1290(2) 0.25219(17) 0.82925(19) 0.0344(6) Uani 1 1 d . . . . .
O1 O 0.74350(17) 0.92773(14) 0.73591(14) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.76200(18) 0.78534(15) 0.84911(15) 0.0326(5) Uani 1 1 d . . . . .
O3 O 0.62517(19) 0.64596(14) 0.85699(14) 0.0337(5) Uani 1 1 d . . . . .
O4 O 0.52620(18) 0.69334(14) 0.74086(16) 0.0337(5) Uani 1 1 d . . . . .
O5 O 0.30612(18) 0.32343(14) 0.74762(14) 0.0307(5) Uani 1 1 d . . . . .
O6 O 0.31463(18) 0.16372(15) 0.72334(15) 0.0349(5) Uani 1 1 d . . . . .
O7 O 0.0955(2) 0.09657(18) 0.8091(2) 0.0686(9) Uani 1 1 d . . . . .
O8 O -0.0472(2) 0.18604(18) 0.9297(2) 0.0589(8) Uani 1 1 d . . . . .
O50 O 0.25784(19) 0.58157(18) 0.53709(18) 0.0471(6) Uani 1 1 d . . . . .
F1 F 0.31458(13) 0.43638(10) 0.88566(10) 0.0216(3) Uani 1 1 d . . . . .
F2 F 0.36314(13) 0.87886(11) 0.35737(10) 0.0230(3) Uani 1 1 d . . . . .
F3 F 0.50837(17) 0.84073(16) 0.95116(14) 0.0534(6) Uani 1 1 d . . . . .
F4 F 0.49890(15) 0.96653(13) 0.85063(15) 0.0446(5) Uani 1 1 d . . . . .
F5 F 0.60760(16) 0.94847(15) 0.93421(14) 0.0465(5) Uani 1 1 d . . . . .
F6 F 0.75245(18) 0.68680(14) 0.59567(13) 0.0469(5) Uani 1 1 d . . . . .
F7 F 0.75382(19) 0.55733(13) 0.69206(15) 0.0528(5) Uani 1 1 d . . . . .
F8 F 0.84677(15) 0.66378(14) 0.69028(14) 0.0448(5) Uani 1 1 d . . . . .
F9 F 0.2706(2) 0.24277(14) 0.94557(13) 0.0535(6) Uani 1 1 d . . . . .
F10 F 0.42878(19) 0.17211(15) 0.85464(16) 0.0575(6) Uani 1 1 d . . . . .
F11 F 0.27598(19) 0.10342(13) 0.92353(14) 0.0515(5) Uani 1 1 d . . . . .
F12 F 0.0508(2) 0.25625(19) 0.66987(16) 0.0694(7) Uani 1 1 d . . . . .
F13 F -0.07697(19) 0.33539(16) 0.77392(16) 0.0564(6) Uani 1 1 d . . . . .
F14 F -0.1091(2) 0.2033(2) 0.7608(2) 0.0828(9) Uani 1 1 d . . . . .
S1 S 0.69376(6) 0.84993(5) 0.79961(5) 0.01962(14) Uani 1 1 d . . . . .
S2 S 0.61846(6) 0.69959(5) 0.77034(5) 0.02161(15) Uani 1 1 d . . . . .
S3 S 0.26572(6) 0.23449(5) 0.78178(5) 0.02621(16) Uani 1 1 d . . . . .
S4 S 0.04373(7) 0.18444(6) 0.84065(7) 0.0457(2) Uani 1 1 d . . . . .
Cu1 Cu 0.18633(3) 0.73665(2) 0.82008(2) 0.01835(8) Uani 1 1 d . . . . .
Cu2 Cu 0.19736(3) 0.85866(2) 0.66262(2) 0.01565(8) Uani 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
C1 N1 1.326(3) . ?
C1 C2 1.408(4) . ?
C1 C9 1.533(4) . ?
C2 C3 1.360(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C4 C8 1.411(4) . ?
C5 C6 1.357(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(4) . ?
C6 H6 0.9500 . ?
C7 N2 1.324(3) . ?
C7 C20 1.531(3) . ?
C8 N1 1.358(3) . ?
C8 N2 1.374(3) . ?
C9 F1 1.388(3) . ?
C9 C10 1.527(4) . ?
C9 C15 1.532(3) . ?
C10 N3 1.343(3) . ?
C10 C11 1.384(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.342(3) . ?
C14 H14 0.9500 . ?
C15 N4 1.353(3) . ?
C15 C16 1.383(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.342(3) . ?
C19 H19 0.9500 . ?
C20 F2 1.388(3) . ?
C20 C21 1.526(4) . ?
C20 C26 1.539(4) . ?
C21 N5 1.340(3) . ?
C21 C22 1.380(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 N5 1.339(3) . ?
C25 H25 0.9500 . ?
C26 N6 1.348(3) . ?
C26 C27 1.384(4) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 N6 1.342(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.493(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.261(4) . ?
C32 Cu1 2.007(2) . ?
C32 Cu2 2.036(2) . ?
C33 C34 1.484(4) . ?
C33 Cu2 2.054(3) . ?
C33 Cu1 2.059(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 F3 1.320(4) . ?
C35 F5 1.328(3) . ?
C35 F4 1.329(3) . ?
C35 S1 1.827(3) . ?
C36 F6 1.322(4) . ?
C36 F7 1.328(4) . ?
C36 F8 1.331(4) . ?
C36 S2 1.838(3) . ?
C37 F9 1.320(4) . ?
C37 F10 1.324(4) . ?
C37 F11 1.332(4) . ?
C37 S3 1.833(3) . ?
C38 F13 1.336(4) . ?
C38 F12 1.337(4) . ?
C38 F14 1.341(4) . ?
C38 S4 1.804(5) . ?
C50 O50 1.406(5) . ?
C50 C51 1.471(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.506(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.516(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O50 1.425(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
N1 Cu1 2.189(2) . ?
N2 Cu2 2.097(2) . ?
N3 Cu1 2.091(2) . ?
N4 Cu1 1.996(2) . ?
N5 Cu2 2.161(2) . ?
N6 Cu2 2.016(2) . ?
N7 S2 1.568(2) . ?
N7 S1 1.577(2) . ?
N8 S4 1.564(3) . ?
N8 S3 1.572(3) . ?
O1 S1 1.426(2) . ?
O2 S1 1.422(2) . ?
O3 S2 1.423(2) . ?
O4 S2 1.424(2) . ?
O5 S3 1.432(2) . ?
O6 S3 1.426(2) . ?
O7 S4 1.423(2) . ?
O8 S4 1.427(3) . ?
Cu1 Cu2 2.6687(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
N1 C1 C2 124.1(2) . . ?
N1 C1 C9 115.7(2) . . ?
C2 C1 C9 120.1(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C8 118.4(2) . . ?
C5 C4 C3 123.7(2) . . ?
C8 C4 C3 117.8(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N2 C7 C6 123.7(2) . . ?
N2 C7 C20 116.5(2) . . ?
C6 C7 C20 119.8(2) . . ?
N1 C8 N2 116.0(2) . . ?
N1 C8 C4 122.5(2) . . ?
N2 C8 C4 121.5(2) . . ?
F1 C9 C10 106.5(2) . . ?
F1 C9 C15 106.93(19) . . ?
C10 C9 C15 114.1(2) . . ?
F1 C9 C1 107.2(2) . . ?
C10 C9 C1 111.2(2) . . ?
C15 C9 C1 110.4(2) . . ?
N3 C10 C11 123.0(2) . . ?
N3 C10 C9 115.9(2) . . ?
C11 C10 C9 121.1(2) . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N3 C14 C13 123.0(3) . . ?
N3 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N4 C15 C16 122.1(2) . . ?
N4 C15 C9 116.8(2) . . ?
C16 C15 C9 121.1(2) . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N4 C19 C18 123.1(3) . . ?
N4 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
F2 C20 C21 107.6(2) . . ?
F2 C20 C7 106.4(2) . . ?
C21 C20 C7 111.7(2) . . ?
F2 C20 C26 106.9(2) . . ?
C21 C20 C26 111.3(2) . . ?
C7 C20 C26 112.6(2) . . ?
N5 C21 C22 123.3(2) . . ?
N5 C21 C20 114.9(2) . . ?
C22 C21 C20 121.7(2) . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N5 C25 C24 122.4(3) . . ?
N5 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N6 C26 C27 122.1(2) . . ?
N6 C26 C20 117.3(2) . . ?
C27 C26 C20 120.5(2) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C29 122.7(3) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 154.8(3) . . ?
C33 C32 Cu1 74.19(16) . . ?
C31 C32 Cu1 123.27(18) . . ?
C33 C32 Cu2 72.82(16) . . ?
C31 C32 Cu2 123.87(18) . . ?
Cu1 C32 Cu2 82.61(9) . . ?
C32 C33 C34 152.7(3) . . ?
C32 C33 Cu2 71.28(16) . . ?
C34 C33 Cu2 128.34(19) . . ?
C32 C33 Cu1 69.71(16) . . ?
C34 C33 Cu1 126.84(19) . . ?
Cu2 C33 Cu1 80.92(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F3 C35 F5 108.7(3) . . ?
F3 C35 F4 108.6(2) . . ?
F5 C35 F4 108.5(3) . . ?
F3 C35 S1 111.4(2) . . ?
F5 C35 S1 109.2(2) . . ?
F4 C35 S1 110.3(2) . . ?
F6 C36 F7 108.1(3) . . ?
F6 C36 F8 107.9(3) . . ?
F7 C36 F8 108.2(2) . . ?
F6 C36 S2 111.7(2) . . ?
F7 C36 S2 109.7(2) . . ?
F8 C36 S2 111.1(2) . . ?
F9 C37 F10 109.1(3) . . ?
F9 C37 F11 108.5(3) . . ?
F10 C37 F11 109.1(3) . . ?
F9 C37 S3 111.0(2) . . ?
F10 C37 S3 109.3(2) . . ?
F11 C37 S3 109.8(2) . . ?
F13 C38 F12 107.1(3) . . ?
F13 C38 F14 107.3(3) . . ?
F12 C38 F14 107.9(3) . . ?
F13 C38 S4 113.0(3) . . ?
F12 C38 S4 111.4(3) . . ?
F14 C38 S4 109.9(3) . . ?
O50 C50 C51 108.2(3) . . ?
O50 C50 H50A 110.1 . . ?
C51 C50 H50A 110.1 . . ?
O50 C50 H50B 110.1 . . ?
C51 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 105.3(3) . . ?
C50 C51 H51A 110.7 . . ?
C52 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 C53 102.7(3) . . ?
C51 C52 H52A 111.2 . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
O50 C53 C52 104.3(3) . . ?
O50 C53 H53A 110.9 . . ?
C52 C53 H53A 110.9 . . ?
O50 C53 H53B 110.9 . . ?
C52 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
C1 N1 C8 117.5(2) . . ?
C1 N1 Cu1 115.10(17) . . ?
C8 N1 Cu1 127.21(16) . . ?
C7 N2 C8 117.7(2) . . ?
C7 N2 Cu2 116.97(17) . . ?
C8 N2 Cu2 125.28(17) . . ?
C14 N3 C10 117.6(2) . . ?
C14 N3 Cu1 125.32(18) . . ?
C10 N3 Cu1 116.73(17) . . ?
C19 N4 C15 118.1(2) . . ?
C19 N4 Cu1 123.82(18) . . ?
C15 N4 Cu1 117.51(17) . . ?
C25 N5 C21 118.0(2) . . ?
C25 N5 Cu2 125.63(18) . . ?
C21 N5 Cu2 116.14(17) . . ?
C30 N6 C26 118.3(2) . . ?
C30 N6 Cu2 124.45(18) . . ?
C26 N6 Cu2 116.93(16) . . ?
S2 N7 S1 125.67(14) . . ?
S4 N8 S3 126.16(16) . . ?
C50 O50 C53 105.6(3) . . ?
O2 S1 O1 118.28(13) . . ?
O2 S1 N7 116.27(12) . . ?
O1 S1 N7 108.82(12) . . ?
O2 S1 C35 105.24(13) . . ?
O1 S1 C35 104.01(14) . . ?
N7 S1 C35 102.05(13) . . ?
O3 S2 O4 119.21(13) . . ?
O3 S2 N7 116.64(12) . . ?
O4 S2 N7 108.14(12) . . ?
O3 S2 C36 104.09(14) . . ?
O4 S2 C36 103.51(14) . . ?
N7 S2 C36 102.94(14) . . ?
O6 S3 O5 118.33(12) . . ?
O6 S3 N8 117.09(13) . . ?
O5 S3 N8 108.72(13) . . ?
O6 S3 C37 104.09(14) . . ?
O5 S3 C37 104.22(14) . . ?
N8 S3 C37 102.03(15) . . ?
O7 S4 O8 118.86(16) . . ?
O7 S4 N8 116.77(14) . . ?
O8 S4 N8 109.16(16) . . ?
O7 S4 C38 104.1(2) . . ?
O8 S4 C38 104.56(17) . . ?
N8 S4 C38 100.80(16) . . ?
N4 Cu1 C32 154.78(10) . . ?
N4 Cu1 C33 118.71(9) . . ?
C32 Cu1 C33 36.10(10) . . ?
N4 Cu1 N3 91.12(8) . . ?
C32 Cu1 N3 105.81(9) . . ?
C33 Cu1 N3 127.85(9) . . ?
N4 Cu1 N1 86.66(8) . . ?
C32 Cu1 N1 112.01(9) . . ?
C33 Cu1 N1 131.82(9) . . ?
N3 Cu1 N1 87.94(8) . . ?
N4 Cu1 Cu2 121.52(6) . . ?
C32 Cu1 Cu2 49.17(7) . . ?
C33 Cu1 Cu2 49.46(7) . . ?
N3 Cu1 Cu2 145.10(6) . . ?
N1 Cu1 Cu2 82.49(5) . . ?
N6 Cu2 C32 156.66(10) . . ?
N6 Cu2 C33 121.22(10) . . ?
C32 Cu2 C33 35.90(10) . . ?
N6 Cu2 N2 87.61(8) . . ?
C32 Cu2 N2 113.57(9) . . ?
C33 Cu2 N2 137.18(9) . . ?
N6 Cu2 N5 87.01(8) . . ?
C32 Cu2 N5 101.77(9) . . ?
C33 Cu2 N5 119.31(9) . . ?
N2 Cu2 N5 90.67(8) . . ?
N6 Cu2 Cu1 127.60(6) . . ?
C32 Cu2 Cu1 48.23(7) . . ?
C33 Cu2 Cu1 49.62(7) . . ?
N2 Cu2 Cu1 88.07(6) . . ?
N5 Cu2 Cu1 145.25(6) . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1966160'
loop_
_audit_author_name
_audit_author_address
'Amelie Nicolay'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(DPFN)Cu2tBuCP](NTf2)2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H39 Cu2 F14 N8 O9 P S4'
_chemical_formula_weight         1364.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0185 0.0109 'Calculated using XDISP in WinGX (Farrugia, 1999)'
P P 0.1071 0.1002 'Calculated using XDISP in WinGX (Farrugia, 1999)'
S S 0.1300 0.1309 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Cu Cu 0.3203 1.3289 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4499(7)
_cell_length_b                   12.6370(6)
_cell_length_c                   18.5946(9)
_cell_angle_alpha                89.354(2)
_cell_angle_beta                 84.840(2)
_cell_angle_gamma                72.243(2)
_cell_volume                     2774.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.88

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.591802
_exptl_absorpt_correction_T_max  0.664887
_exptl_absorpt_process_details   twinabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            10257
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         26.162
_diffrn_reflns_theta_full        26.100
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10257
_reflns_number_gt                8152
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
__publ_section_acknowledgements  
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
;

_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component twin.
 
Disordered triflimide counter-ions were modelled atomistically in two or 
three parts.  Unresolved electron density in a void (40 e- per unit cell)
corrresponding to one disordered molecule of THF per unit cell was treated
with SQUEEZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10257
_refine_ls_number_parameters     845
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.1273
_refine_ls_wR_factor_ref         0.4173
_refine_ls_wR_factor_gt          0.3950
_refine_ls_goodness_of_fit_ref   1.888
_refine_ls_restrained_S_all      1.923
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference F18      --C54      .       0.33 Ang.  
RESPONSE: This crystal structure likely contains some amount of total molecule
disorder that could not be completely modelled due to weak data. The large difference
between Rint and R1 (5.2 and 12.7%, respectively) as well as a number of 
large Hirshfeld Difference alerts are likely the result of this disorder.  Most of 
the major large Hirshfeld differences alerts arise on disordered triflimide counterion 
moieties (notably, all alerts involving F or S atoms) which have been modelled atomistically 
in two or three parts.  More minor alerts also arise from the cation, where the naphthyridine
backbone is also likely affected by total molecule disorder; however, the weak data did not 
allow for atomistic modelling of this disorder beyond splitting the dicopper core and bridging
C-P moiety into two parts.
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The large difference between wR2int (6.2 %) and wR2 (39.5 %) likely arises
from total molecule disorder in the structure (more specifically in the cation) that
could not be modelled due to weak data. 
;
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C35             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Atom C35 is part of a tBu group with a minor disordered component that could
not be modelled atomistically, which results in an elongated ellipsoid for this atom.
;
_vrf_PLAT214_shelx               
;
PROBLEM: Atom F15B      (Anion/Solvent) ADP max/min Ratio        5.5 prolat
RESPONSE: Atom F15B is part of the minor component (ca. 10%) of a disordered triflimide 
counterion modelled atomistically in three parts, which could contain additional disorder
that cannot be modelled atomistically due to the low electron density associated with additional
components
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        9.9 Ratio 
RESPONSE: Unresolved total molecule disorder in the structure (more specifically in the cation) 
that could not be modelled due to weak data likely causes a greater than usual disparity in shape
and size of ellipsoids associated with the C atoms in the ligand. 
;
_vrf_PLAT221_shelx               
;
PROBLEM: Solv./Anion  Resd 2  O   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Extensive disorder of the triflimide counterions likely causes a greater than usual 
disparity in shape and size of ellipsoids associated with these atoms. 
;
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    C20      --C21      .        8.8 s.u.  
RESPONSE: See response to PLAT234 alert.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C25 Check 
RESPONSE: See response to PLAT220 alert.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C32 Check 
RESPONSE: See response to PLAT220 alert.
;
_vrf_PLAT315_shelx               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C52 Check 
RESPONSE: C52 is part of a disordered CF3 group and bound to F14,15,16 (in one part) an
F14B,15B,16B (in another part).  In order to accurately reflect bonding interactions, C52 is listed
in PART 0, while the fluorine atoms are in different part numbers.  This error arises from the fact that
C52 is not bound to any atom also listed in PART 0. 
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01626 Ang.  
RESPONSE: This error is due to the high R1 and wR2 associated with this structure.  The causes of these
are listed in response to PLAT234 alert.
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C32      - C34      .       1.30 Ang.  
RESPONSE: Atom C32 and C34 are part of a tBu group with a minor disordered component that could
not be modelled atomistically, which explains lower precision on atomic positions and greater deviations 
from typical C-C single bond lengths
;
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H62A     ..H63A     .       1.84 Ang.  
RESPONSE: These H atoms are part of a co-crystallizing Et2O molecule that required several DFIX restraints 
in order to model it atomistically.  This could lead to lower precision on the position of modelled H atoms
and thus to artificially short H...H distances.
;
# end Validation Reply Form

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
C1 C 0.2252(7) 0.6941(6) 0.1155(4) 0.0593(18) Uani 1 1 d . . . . .
C2 C 0.2577(9) 0.7916(7) 0.1079(4) 0.076(2) Uani 1 1 d . . . . .
H2 H 0.262718 0.824618 0.062054 0.091 Uiso 1 1 calc R U . . .
C3 C 0.2815(7) 0.8366(6) 0.1676(5) 0.068(2) Uani 1 1 d . . . . .
H3 H 0.307440 0.899984 0.164156 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2674(6) 0.7889(6) 0.2349(4) 0.0564(17) Uani 1 1 d . . . . .
C5 C 0.2361(5) 0.6911(6) 0.2373(4) 0.0473(14) Uani 1 1 d . . . . .
C6 C 0.2845(7) 0.8338(8) 0.3019(5) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.310240 0.897180 0.302695 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2636(8) 0.7844(8) 0.3635(5) 0.077(2) Uani 1 1 d . . . . .
H7 H 0.272981 0.813550 0.408537 0.092 Uiso 1 1 calc R U . . .
C8 C 0.2278(7) 0.6895(8) 0.3610(4) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.1962(9) 0.6388(9) 0.4304(4) 0.076(2) Uani 1 1 d . . . . .
N6 N 0.2932(6) 0.4490(6) 0.3966(3) 0.094(3) Uani 1 1 d G . . . .
C10 C 0.2774(5) 0.5345(6) 0.4466(3) 0.086(3) Uani 1 1 d G . . B .
C11 C 0.3410(7) 0.5173(8) 0.5058(3) 0.111(5) Uani 1 1 d DG . . B .
H11 H 0.330142 0.575756 0.540043 0.133 Uiso 1 1 calc R U . . .
C12 C 0.4203(6) 0.4147(10) 0.5150(4) 0.166(10) Uani 1 1 d DG . . B .
H12 H 0.463781 0.402929 0.555461 0.199 Uiso 1 1 calc DR U . . .
C13 C 0.4362(7) 0.3292(8) 0.4649(5) 0.189(12) Uani 1 1 d DG . . B .
H13 H 0.490437 0.259013 0.471193 0.227 Uiso 1 1 calc R U . . .
C14 C 0.3726(8) 0.3464(6) 0.4057(4) 0.136(6) Uani 1 1 d DG . . B .
H14 H 0.383454 0.287924 0.371504 0.163 Uiso 1 1 calc R U . . .
N5 N 0.0560(5) 0.5621(5) 0.3841(3) 0.095(3) Uani 1 1 d G . . . .
C15 C 0.0779(5) 0.6327(6) 0.4337(3) 0.079(2) Uani 1 1 d G . . B .
C16 C -0.0090(7) 0.6954(6) 0.4823(4) 0.111(4) Uani 1 1 d G . . B .
H16 H 0.005919 0.743644 0.516163 0.134 Uiso 1 1 calc R U . . .
C17 C -0.1179(6) 0.6876(8) 0.4812(5) 0.188(13) Uani 1 1 d G U . B .
H17 H -0.177277 0.730490 0.514386 0.226 Uiso 1 1 calc R U . . .
C18 C -0.1397(4) 0.6170(10) 0.4316(6) 0.203(13) Uani 1 1 d G U . B .
H18 H -0.214117 0.611691 0.430885 0.244 Uiso 1 1 calc R U . . .
C19 C -0.0528(7) 0.5543(8) 0.3831(5) 0.159(8) Uani 1 1 d G . . B .
H19 H -0.067761 0.506043 0.349162 0.191 Uiso 1 1 calc R U . . .
C20 C 0.1989(9) 0.6450(7) 0.0473(4) 0.074(3) Uani 1 1 d . U . . .
N3 N 0.0665(4) 0.5557(6) 0.1113(4) 0.100(3) Uani 1 1 d G . . . .
C21 C 0.0819(6) 0.6289(6) 0.0580(4) 0.131(6) Uani 1 1 d G U . B .
C22 C -0.0072(9) 0.6839(7) 0.0180(5) 0.195(12) Uani 1 1 d G . . B .
H22 H 0.003357 0.734017 -0.018458 0.234 Uiso 1 1 calc R U . . .
C23 C -0.1117(7) 0.6656(10) 0.0314(6) 0.221(14) Uani 1 1 d G U . B .
H23 H -0.172576 0.703231 0.004077 0.265 Uiso 1 1 calc R U . . .
C24 C -0.1271(4) 0.5924(11) 0.0848(7) 0.214(11) Uani 1 1 d G U . B .
H24 H -0.198525 0.579871 0.093900 0.257 Uiso 1 1 calc R U . . .
C25 C -0.0380(6) 0.5374(9) 0.1247(5) 0.187(10) Uani 1 1 d G U . B .
H25 H -0.048541 0.487296 0.161187 0.224 Uiso 1 1 calc R U . A 2
C26 C 0.2919(7) 0.5355(7) 0.0236(4) 0.0661(19) Uani 1 1 d . . . . .
C27 C 0.3569(12) 0.5243(9) -0.0413(5) 0.094(3) Uani 1 1 d . . . . .
H27 H 0.345324 0.586166 -0.072445 0.113 Uiso 1 1 calc R U . . .
C28 C 0.4373(11) 0.4274(10) -0.0621(7) 0.097(3) Uani 1 1 d . . . . .
H28 H 0.481229 0.418776 -0.107438 0.117 Uiso 1 1 calc R U . . .
C29 C 0.4507(8) 0.3454(10) -0.0151(6) 0.089(3) Uani 1 1 d . . . . .
H29 H 0.505825 0.275832 -0.027030 0.107 Uiso 1 1 calc R U . . .
C30 C 0.3841(7) 0.3591(7) 0.0534(6) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.397171 0.299108 0.086060 0.091 Uiso 1 1 calc R U . . .
C32 C 0.1727(11) 0.2548(9) 0.2404(8) 0.100(3) Uani 1 1 d . U . . .
C33 C 0.1574(16) 0.2206(14) 0.1664(11) 0.150(7) Uani 1 1 d D . . . .
H33A H 0.213502 0.237511 0.131534 0.225 Uiso 1 1 calc R U . . .
H33B H 0.167725 0.140560 0.165147 0.225 Uiso 1 1 calc R U . . .
H33C H 0.081053 0.261194 0.153996 0.225 Uiso 1 1 calc R U . . .
C34 C 0.104(3) 0.237(3) 0.2924(17) 0.241(13) Uani 1 1 d D U . . .
H34A H 0.114436 0.157494 0.295819 0.362 Uiso 1 1 calc R U . . .
H34B H 0.120198 0.265014 0.338033 0.362 Uiso 1 1 calc R U . . .
H34C H 0.025890 0.276430 0.282880 0.362 Uiso 1 1 calc R U . . .
C35 C 0.274(2) 0.145(2) 0.251(2) 0.48(4) Uani 1 1 d D U . . .
H35A H 0.338053 0.141931 0.215394 0.714 Uiso 1 1 calc R U . . .
H35B H 0.298610 0.145764 0.299900 0.714 Uiso 1 1 calc R U . . .
H35C H 0.249196 0.079607 0.245109 0.714 Uiso 1 1 calc R U . . .
N1 N 0.2174(5) 0.6445(5) 0.1760(3) 0.0488(12) Uani 1 1 d . . . . .
N2 N 0.2158(5) 0.6423(5) 0.3002(3) 0.0483(12) Uani 1 1 d . . . . .
N4 N 0.3043(6) 0.4544(5) 0.0717(4) 0.0627(16) Uani 1 1 d . . . . .
F1 F 0.2014(9) 0.7163(5) -0.0078(3) 0.141(4) Uani 1 1 d . . . . .
F2 F 0.1937(7) 0.7095(7) 0.4873(3) 0.124(3) Uani 1 1 d . . . . .
C31 C 0.2182(8) 0.3518(8) 0.2408(7) 0.065(2) Uani 0.768(6) 1 d D . P B 1
P1 P 0.3384(2) 0.3751(2) 0.23330(15) 0.0570(8) Uani 0.768(6) 1 d D . P B 1
Cu1 Cu 0.2049(2) 0.4833(2) 0.16765(14) 0.0475(5) Uani 0.768(6) 1 d . . P B 1
Cu2 Cu 0.2021(3) 0.48333(15) 0.31157(10) 0.0573(5) Uani 0.768(6) 1 d . . P B 1
C31A C 0.148(2) 0.376(2) 0.242(2) 0.065(2) Uani 0.232(6) 1 d D . P B 2
P1A P 0.0271(5) 0.4747(6) 0.2452(4) 0.047(2) Uani 0.232(6) 1 d D . P B 2
Cu1A Cu 0.1626(7) 0.4935(7) 0.1620(4) 0.0456(16) Uani 0.232(6) 1 d . . P B 2
Cu2A Cu 0.1519(6) 0.4838(4) 0.3201(2) 0.0411(13) Uani 0.232(6) 1 d . . P B 2
N10 N 0.3446(8) 0.5492(8) 0.7855(5) 0.068(2) Uani 0.680(8) 1 d D . P C 1
S1 S 0.2396(3) 0.6360(3) 0.7459(4) 0.153(2) Uani 0.680(8) 1 d D U P C 1
O1 O 0.1557(8) 0.6691(10) 0.8072(5) 0.124(3) Uani 1 1 d D . . C 1
O2 O 0.1938(17) 0.609(2) 0.6810(7) 0.269(11) Uani 1 1 d D U . C 1
C51 C 0.2856(13) 0.7515(13) 0.7224(16) 0.172(10) Uani 1 1 d . . . C 1
F11 F 0.2139(11) 0.8418(10) 0.7177(9) 0.250(9) Uani 1 1 d D . . C 1
F12 F 0.3811(13) 0.7406(11) 0.6936(15) 0.40(2) Uani 1 1 d D . . C 1
F13 F 0.3252(14) 0.7766(11) 0.7870(14) 0.263(10) Uani 1 1 d D . . C 1
S2 S 0.4378(2) 0.4638(3) 0.7290(2) 0.1084(11) Uani 0.680(8) 1 d D . P C 1
O3 O 0.4487(19) 0.496(2) 0.6588(9) 0.188(8) Uani 0.680(8) 1 d D U P C 1
O4 O 0.5363(9) 0.4223(11) 0.7696(9) 0.127(6) Uani 0.680(8) 1 d D . P C 1
C52 C 0.3828(10) 0.3458(12) 0.7315(8) 0.071(3) Uani 0.680(8) 1 d D . P . .
F14 F 0.2882(9) 0.3710(19) 0.7023(9) 0.156(10) Uani 0.476(6) 1 d D . P C 1
F15 F 0.3773(16) 0.3046(10) 0.7978(8) 0.084(4) Uani 0.476(6) 1 d D . P C 1
F16 F 0.4579(11) 0.2697(18) 0.6940(12) 0.125(8) Uani 0.476(6) 1 d D . P C 1
F14B F 0.385(6) 0.312(4) 0.6809(18) 0.14(2) Uani 0.204(2) 1 d . . P C 5
F15B F 0.301(4) 0.369(4) 0.7824(15) 0.123(14) Uani 0.204(2) 1 d . U P C 5
F16B F 0.456(3) 0.267(2) 0.774(2) 0.095(12) Uani 0.204(2) 1 d . . P C 5
N10A N 0.2973(11) 0.4908(12) 0.7533(11) 0.068(2) Uani 0.320(8) 1 d D . P C 2
S1A S 0.2396(3) 0.6360(3) 0.7459(4) 0.153(2) Uani 0.320(8) 1 d D . P C 2
O3A O 0.4728(7) 0.5767(10) 0.7323(4) 0.027(3) Uani 0.320(8) 1 d . . P C 2
O4A O 0.450(5) 0.508(4) 0.776(2) 0.20(2) Uani 0.320(8) 1 d . U P C 2
S2A S 0.4378(2) 0.4638(3) 0.7290(2) 0.1084(11) Uani 0.320(8) 1 d D . P C 2
C52A C 0.459(3) 0.478(3) 0.6324(14) 0.188(8) Uani 0.320(8) 1 d D . P C 2
F14A F 0.368(2) 0.476(3) 0.6080(18) 0.39(4) Uani 0.320(8) 1 d D U P C 2
F15A F 0.481(5) 0.575(3) 0.625(3) 0.36(4) Uani 0.320(8) 1 d D U P C 2
F16A F 0.548(3) 0.398(3) 0.616(2) 0.35(4) Uani 0.320(8) 1 d D U P C 2
N11 N 0.4781(14) 0.0538(14) 0.4940(9) 0.082(4) Uani 0.5 1 d D . P . .
S3 S 0.4480(3) 0.0009(3) 0.43751(17) 0.1038(9) Uani 1 1 d . . . . .
O5 O 0.4325(15) -0.1200(12) 0.4463(8) 0.083(5) Uani 0.5 1 d D . P . .
O6 O 0.3492(19) 0.0682(16) 0.4013(12) 0.139(8) Uani 0.5 1 d D . P . .
O5A O 0.3972(15) 0.1214(14) 0.4529(9) 0.102(5) Uani 0.5 1 d . . P . .
O6A O 0.4026(14) -0.066(2) 0.4136(13) 0.110(6) Uani 0.5 1 d . . P . .
C54 C 0.566(2) -0.0188(17) 0.3640(11) 0.165(9) Uani 1 1 d D . . . .
F17 F 0.6448(9) -0.1034(12) 0.3736(7) 0.166(4) Uani 1 1 d D . . . .
F18 F 0.5294(19) -0.039(3) 0.3050(7) 0.39(2) Uani 1 1 d D . . . .
F19 F 0.601(2) 0.0647(13) 0.3690(15) 0.388(19) Uani 1 1 d D U . . .
N12 N 0.5122(18) 0.0589(12) -0.0023(10) 0.092(5) Uani 0.5 1 d D . P . .
O7 O 0.704(3) 0.039(4) 0.001(3) 0.211(12) Uani 0.5 1 d . U P . .
O8 O 0.6562(10) -0.1346(8) 0.0074(9) 0.098(5) Uani 0.5 1 d D . P . .
S4 S 0.6109(3) -0.0258(2) 0.02000(15) 0.0984(9) Uani 1 1 d D U . . .
O7A O 0.7221(14) -0.0396(14) 0.0059(14) 0.211(12) Uani 0.5 1 d D . P . .
O8A O 0.6118(13) 0.0705(12) -0.0039(10) 0.111(6) Uani 0.5 1 d D . P . .
C53 C 0.584(2) -0.0093(16) 0.1241(12) 0.164(8) Uani 1 1 d D . . . .
F20 F 0.6649(18) -0.029(3) 0.1477(7) 0.304(13) Uani 1 1 d . . . . .
F21 F 0.529(4) 0.0889(17) 0.1352(8) 0.50(3) Uani 1 1 d . . . . .
F22 F 0.5149(10) -0.0696(18) 0.1421(7) 0.209(7) Uani 1 1 d . . . . .
O10 O 0.9876(9) 0.8637(11) 0.1704(6) 0.140(4) Uani 1 1 d D . . . .
C61 C 0.9156(15) 0.7761(16) 0.2549(12) 0.177(10) Uani 1 1 d D . . . .
H61A H 0.874327 0.782289 0.302890 0.265 Uiso 1 1 calc R U . . .
H61B H 0.872316 0.754617 0.219340 0.265 Uiso 1 1 calc R U . . .
H61C H 0.989736 0.719675 0.255518 0.265 Uiso 1 1 calc R U . . .
C64 C 0.995(2) 1.0086(14) 0.1060(19) 0.29(2) Uani 1 1 d D . . . .
H64A H 0.959149 1.061921 0.070093 0.433 Uiso 1 1 calc R U . . .
H64B H 0.996770 1.048436 0.150600 0.433 Uiso 1 1 calc R U . . .
H64C H 1.072468 0.967519 0.087249 0.433 Uiso 1 1 calc R U . . .
C63 C 0.932(4) 0.933(4) 0.121(2) 0.33(2) Uani 1 1 d D U . . .
H63A H 0.853487 0.972878 0.140216 0.392 Uiso 1 1 calc R U . . .
H63B H 0.929655 0.891458 0.076472 0.392 Uiso 1 1 calc R U . . .
C62 C 0.930(2) 0.8765(16) 0.2368(17) 0.42(4) Uani 1 1 d D . . . .
H62A H 0.856022 0.934379 0.236092 0.508 Uiso 1 1 calc R U . . .
H62B H 0.973956 0.899285 0.272427 0.508 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
C1 N1 1.292(10) . ?
C1 C2 1.412(12) . ?
C1 C20 1.521(11) . ?
C2 C3 1.349(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(9) . ?
C4 C6 1.435(11) . ?
C5 N2 1.356(9) . ?
C5 N1 1.359(9) . ?
C6 C7 1.339(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(13) . ?
C7 H7 0.9500 . ?
C8 N2 1.326(9) . ?
C8 C9 1.508(12) . ?
C9 F2 1.385(10) . ?
C9 C10 1.443(13) . ?
C9 C15 1.494(11) . ?
N6 C10 1.3900 . ?
N6 C14 1.3900 . ?
N6 Cu2 1.995(6) . ?
N6 Cu2A 2.297(8) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N5 C15 1.3900 . ?
N5 C19 1.3900 . ?
N5 Cu2A 1.694(9) . ?
N5 Cu2 2.146(7) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 F1 1.362(11) . ?
C20 C21 1.526(13) . ?
C20 C26 1.547(11) . ?
N3 C21 1.3900 . ?
N3 C25 1.3900 . ?
N3 Cu1A 1.596(10) . ?
N3 Cu1 2.060(6) . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 Cu1A 2.546(11) . ?
C25 H25 0.9500 . ?
C26 N4 1.335(11) . ?
C26 C27 1.375(13) . ?
C27 C28 1.359(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.330(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.437(16) . ?
C29 H29 0.9500 . ?
C30 N4 1.331(10) . ?
C30 H30 0.9500 . ?
C32 C34 1.29(3) . ?
C32 C31A 1.47(3) . ?
C32 C33 1.49(2) . ?
C32 C31 1.500(12) . ?
C32 C35 1.59(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N1 Cu1 2.099(6) . ?
N1 Cu1A 2.239(10) . ?
N2 Cu2 2.074(6) . ?
N2 Cu2A 2.384(9) . ?
N4 Cu1 2.048(8) . ?
N4 Cu1A 2.265(11) . ?
C31 P1 1.604(9) . ?
C31 Cu2 2.081(11) . ?
C31 Cu1 2.112(11) . ?
P1 Cu2 2.248(4) . ?
P1 Cu1 2.250(3) . ?
Cu1 Cu2 2.673(3) . ?
C31A P1A 1.628(18) . ?
C31A Cu2A 2.01(4) . ?
C31A Cu1A 2.12(4) . ?
P1A Cu2A 2.207(9) . ?
P1A Cu1A 2.250(11) . ?
Cu1A Cu2A 2.935(9) . ?
N10 S2 1.630(10) . ?
N10 S1 1.654(10) . ?
S1 O1 1.447(10) . ?
S1 O2 1.465(12) . ?
S1 C51 1.76(2) . ?
C51 F11 1.224(17) . ?
C51 F12 1.23(2) . ?
C51 F13 1.41(3) . ?
S2 O3 1.369(15) . ?
S2 O4 1.454(13) . ?
S2 C52 1.818(15) . ?
C52 F14B 1.03(4) . ?
C52 F16 1.279(19) . ?
C52 F15B 1.29(4) . ?
C52 F14 1.291(17) . ?
C52 F15 1.34(2) . ?
C52 F16B 1.41(2) . ?
C52 S2A 1.818(15) . ?
C52 N10A 1.845(19) . ?
N10A S2A 1.697(13) . ?
N10A S1A 1.764(14) . ?
O3A O4A 1.26(4) . ?
O3A S2A 1.618(12) . ?
O4A S2A 1.08(4) . ?
S2A C52A 1.81(2) . ?
C52A F16A 1.27(3) . ?
C52A F14A 1.28(3) . ?
C52A F15A 1.34(3) . ?
N11 N11 1.33(3) 2_656 ?
N11 O5A 1.39(2) . ?
N11 S3 1.390(13) . ?
N11 S3 1.657(16) 2_656 ?
S3 O6A 1.256(16) . ?
S3 O6 1.479(17) . ?
S3 O5A 1.480(18) . ?
S3 O5 1.601(14) . ?
S3 C54 1.87(3) . ?
O5 O6A 0.92(2) . ?
O6 O5A 1.45(2) . ?
O6 O6A 1.64(3) . ?
C54 F17 1.235(15) . ?
C54 F19 1.263(16) . ?
C54 F18 1.282(16) . ?
N12 O8A 1.29(2) . ?
N12 S4 1.452(18) . ?
N12 N12 1.61(3) 2_655 ?
N12 S4 1.764(19) 2_655 ?
O7 O7A 0.95(5) . ?
O7 O8A 1.11(4) . ?
O7 S4 1.63(4) . ?
O8 S4 1.331(10) . ?
O8 O7A 1.65(2) . ?
S4 O8A 1.294(12) . ?
S4 O7A 1.344(16) . ?
S4 C53 1.94(2) . ?
O7A O8A 1.652(19) . ?
C53 F20 1.09(2) . ?
C53 F21 1.23(3) . ?
C53 F22 1.33(2) . ?
O10 C63 1.35(2) . ?
O10 C62 1.35(2) . ?
C61 C62 1.37(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C64 C63 1.42(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

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
N1 C1 C2 124.2(7) . . ?
N1 C1 C20 118.7(7) . . ?
C2 C1 C20 117.1(7) . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.3(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 C6 123.6(7) . . ?
C5 C4 C6 117.7(7) . . ?
N2 C5 N1 116.4(6) . . ?
N2 C5 C4 122.5(6) . . ?
N1 C5 C4 120.9(7) . . ?
C7 C6 C4 118.7(7) . . ?
C7 C6 H6 120.7 . . ?
C4 C6 H6 120.7 . . ?
C6 C7 C8 119.7(8) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C7 123.7(8) . . ?
N2 C8 C9 116.5(7) . . ?
C7 C8 C9 119.8(7) . . ?
F2 C9 C10 105.1(7) . . ?
F2 C9 C15 104.0(7) . . ?
C10 C9 C15 112.8(7) . . ?
F2 C9 C8 108.6(8) . . ?
C10 C9 C8 113.9(8) . . ?
C15 C9 C8 111.7(7) . . ?
C10 N6 C14 120.0 . . ?
C10 N6 Cu2 117.0(4) . . ?
C14 N6 Cu2 122.9(4) . . ?
C10 N6 Cu2A 112.9(4) . . ?
C14 N6 Cu2A 125.5(4) . . ?
C11 C10 N6 120.0 . . ?
C11 C10 C9 124.5(5) . . ?
N6 C10 C9 115.4(5) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 N6 120.0 . . ?
C13 C14 H14 120.0 . . ?
N6 C14 H14 120.0 . . ?
C15 N5 C19 120.0 . . ?
C15 N5 Cu2A 125.4(5) . . ?
C19 N5 Cu2A 114.6(5) . . ?
C15 N5 Cu2 112.3(4) . . ?
C19 N5 Cu2 127.6(4) . . ?
N5 C15 C16 120.0 . . ?
N5 C15 C9 116.9(5) . . ?
C16 C15 C9 123.0(5) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 N5 120.0 . . ?
C18 C19 H19 120.0 . . ?
N5 C19 H19 120.0 . . ?
F1 C20 C1 108.4(8) . . ?
F1 C20 C21 109.5(8) . . ?
C1 C20 C21 110.4(7) . . ?
F1 C20 C26 105.1(7) . . ?
C1 C20 C26 111.5(7) . . ?
C21 C20 C26 111.7(7) . . ?
C21 N3 C25 120.0 . . ?
C21 N3 Cu1A 123.1(5) . . ?
C25 N3 Cu1A 116.8(5) . . ?
C21 N3 Cu1 115.6(4) . . ?
C25 N3 Cu1 124.4(4) . . ?
C22 C21 N3 120.0 . . ?
C22 C21 C20 123.4(5) . . ?
N3 C21 C20 116.6(5) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N3 120.0 . . ?
C24 C25 Cu1A 154.0(3) . . ?
N3 C25 Cu1A 34.0(3) . . ?
C24 C25 H25 120.0 . . ?
N3 C25 H25 120.0 . . ?
Cu1A C25 H25 86.0 . . ?
N4 C26 C27 123.3(8) . . ?
N4 C26 C20 114.4(7) . . ?
C27 C26 C20 122.3(9) . . ?
C28 C27 C26 121.9(11) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 115.7(10) . . ?
C29 C28 H28 122.2 . . ?
C27 C28 H28 122.2 . . ?
C28 C29 C30 121.9(9) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
N4 C30 C29 121.1(10) . . ?
N4 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C34 C32 C31A 103(2) . . ?
C34 C32 C33 116.5(17) . . ?
C31A C32 C33 108.0(19) . . ?
C34 C32 C31 122.4(19) . . ?
C33 C32 C31 113.3(13) . . ?
C34 C32 C35 96.3(18) . . ?
C31A C32 C35 139.9(17) . . ?
C33 C32 C35 93.5(18) . . ?
C31 C32 C35 107.9(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 C5 118.6(6) . . ?
C1 N1 Cu1 115.5(5) . . ?
C5 N1 Cu1 124.9(5) . . ?
C1 N1 Cu1A 111.6(5) . . ?
C5 N1 Cu1A 129.6(5) . . ?
C8 N2 C5 117.6(6) . . ?
C8 N2 Cu2 114.7(5) . . ?
C5 N2 Cu2 126.3(4) . . ?
C8 N2 Cu2A 112.9(5) . . ?
C5 N2 Cu2A 129.4(4) . . ?
C30 N4 C26 116.1(8) . . ?
C30 N4 Cu1 124.4(7) . . ?
C26 N4 Cu1 119.4(5) . . ?
C30 N4 Cu1A 130.1(7) . . ?
C26 N4 Cu1A 112.6(5) . . ?
C32 C31 P1 138.7(9) . . ?
C32 C31 Cu2 135.7(9) . . ?
P1 C31 Cu2 73.9(4) . . ?
C32 C31 Cu1 130.8(8) . . ?
P1 C31 Cu1 73.1(4) . . ?
Cu2 C31 Cu1 79.2(3) . . ?
C31 P1 Cu2 62.8(4) . . ?
C31 P1 Cu1 63.9(4) . . ?
Cu2 P1 Cu1 72.93(11) . . ?
N4 Cu1 N3 88.8(3) . . ?
N4 Cu1 N1 91.7(2) . . ?
N3 Cu1 N1 85.4(3) . . ?
N4 Cu1 C31 119.2(4) . . ?
N3 Cu1 C31 125.2(4) . . ?
N1 Cu1 C31 133.9(3) . . ?
N4 Cu1 P1 95.4(2) . . ?
N3 Cu1 P1 167.6(3) . . ?
N1 Cu1 P1 106.0(2) . . ?
C31 Cu1 P1 43.0(3) . . ?
N4 Cu1 Cu2 145.70(19) . . ?
N3 Cu1 Cu2 124.7(2) . . ?
N1 Cu1 Cu2 85.00(18) . . ?
C31 Cu1 Cu2 49.9(3) . . ?
P1 Cu1 Cu2 53.49(10) . . ?
N6 Cu2 N2 94.2(3) . . ?
N6 Cu2 C31 116.6(4) . . ?
N2 Cu2 C31 134.8(4) . . ?
N6 Cu2 N5 88.5(3) . . ?
N2 Cu2 N5 84.5(2) . . ?
C31 Cu2 N5 125.8(3) . . ?
N6 Cu2 P1 95.2(2) . . ?
N2 Cu2 P1 105.8(2) . . ?
C31 Cu2 P1 43.3(3) . . ?
N5 Cu2 P1 168.7(2) . . ?
N6 Cu2 Cu1 146.6(2) . . ?
N2 Cu2 Cu1 84.95(17) . . ?
C31 Cu2 Cu1 50.9(3) . . ?
N5 Cu2 Cu1 124.51(18) . . ?
P1 Cu2 Cu1 53.58(9) . . ?
C32 C31A P1A 130(2) . . ?
C32 C31A Cu2A 132(2) . . ?
P1A C31A Cu2A 73.7(12) . . ?
C32 C31A Cu1A 133(3) . . ?
P1A C31A Cu1A 72.4(12) . . ?
Cu2A C31A Cu1A 90.4(12) . . ?
C31A P1A Cu2A 61.2(14) . . ?
C31A P1A Cu1A 64.0(14) . . ?
Cu2A P1A Cu1A 82.4(4) . . ?
N3 Cu1A C31A 125.4(9) . . ?
N3 Cu1A N1 93.2(5) . . ?
C31A Cu1A N1 127.0(11) . . ?
N3 Cu1A P1A 89.2(5) . . ?
C31A Cu1A P1A 43.6(6) . . ?
N1 Cu1A P1A 115.2(4) . . ?
N3 Cu1A N4 94.6(5) . . ?
C31A Cu1A N4 122.4(8) . . ?
N1 Cu1A N4 82.7(3) . . ?
P1A Cu1A N4 161.5(5) . . ?
N3 Cu1A C25 29.2(3) . . ?
C31A Cu1A C25 96.4(8) . . ?
N1 Cu1A C25 113.6(4) . . ?
P1A Cu1A C25 62.2(4) . . ?
N4 Cu1A C25 116.6(4) . . ?
N3 Cu1A Cu2A 129.4(4) . . ?
C31A Cu1A Cu2A 43.3(10) . . ?
N1 Cu1A Cu2A 84.9(3) . . ?
P1A Cu1A Cu2A 48.2(3) . . ?
N4 Cu1A Cu2A 134.8(3) . . ?
C25 Cu1A Cu2A 108.2(3) . . ?
N5 Cu2A C31A 135.1(9) . . ?
N5 Cu2A P1A 95.8(4) . . ?
C31A Cu2A P1A 45.1(6) . . ?
N5 Cu2A N6 91.6(3) . . ?
C31A Cu2A N6 123.2(7) . . ?
P1A Cu2A N6 166.6(3) . . ?
N5 Cu2A N2 86.5(3) . . ?
C31A Cu2A N2 124.3(11) . . ?
P1A Cu2A N2 112.4(3) . . ?
N6 Cu2A N2 79.1(3) . . ?
N5 Cu2A Cu1A 130.7(3) . . ?
C31A Cu2A Cu1A 46.3(11) . . ?
P1A Cu2A Cu1A 49.4(3) . . ?
N6 Cu2A Cu1A 130.6(3) . . ?
N2 Cu2A Cu1A 79.6(2) . . ?
S2 N10 S1 113.3(6) . . ?
O1 S1 O2 113.3(8) . . ?
O1 S1 N10 100.0(7) . . ?
O2 S1 N10 124.6(13) . . ?
O1 S1 C51 107.4(9) . . ?
O2 S1 C51 104.9(13) . . ?
N10 S1 C51 105.5(7) . . ?
F11 C51 F12 117(2) . . ?
F11 C51 F13 96.1(16) . . ?
F12 C51 F13 86.9(18) . . ?
F11 C51 S1 118.2(15) . . ?
F12 C51 S1 121.7(11) . . ?
F13 C51 S1 102.9(19) . . ?
O3 S2 O4 121.0(10) . . ?
O3 S2 N10 118.1(11) . . ?
O4 S2 N10 103.8(8) . . ?
O3 S2 C52 108.7(14) . . ?
O4 S2 C52 101.4(7) . . ?
N10 S2 C52 100.7(5) . . ?
F14B C52 F15B 128(4) . . ?
F16 C52 F14 109.8(15) . . ?
F16 C52 F15 105.4(16) . . ?
F14 C52 F15 113.7(16) . . ?
F14B C52 F16B 109(3) . . ?
F15B C52 F16B 93(3) . . ?
F16 C52 S2 104.9(12) . . ?
F14 C52 S2 110.3(14) . . ?
F15 C52 S2 112.4(10) . . ?
S2A C52 N10A 55.2(6) . . ?
S2A N10A S1A 104.9(8) . . ?
S2A N10A C52 61.6(6) . . ?
S1A N10A C52 160.5(12) . . ?
O4A O3A S2A 41.8(17) . . ?
S2A O4A O3A 87(3) . . ?
O4A S2A O3A 51(2) . . ?
O4A S2A N10A 93(4) . . ?
O3A S2A N10A 110.2(6) . . ?
O4A S2A C52A 135(3) . . ?
O3A S2A C52A 83.8(12) . . ?
N10A S2A C52A 109.1(13) . . ?
O4A S2A C52 125(2) . . ?
O3A S2A C52 173.2(5) . . ?
N10A S2A C52 63.2(7) . . ?
C52A S2A C52 99.9(14) . . ?
F16A C52A F14A 118(3) . . ?
F16A C52A F15A 110(3) . . ?
F14A C52A F15A 115(3) . . ?
F16A C52A S2A 102(3) . . ?
F14A C52A S2A 105(2) . . ?
F15A C52A S2A 104(3) . . ?
N11 N11 O5A 137.8(16) 2_656 . ?
N11 N11 S3 75.2(11) 2_656 . ?
O5A N11 S3 64.4(9) . . ?
N11 N11 S3 54.2(11) 2_656 2_656 ?
O5A N11 S3 162.8(14) . 2_656 ?
S3 N11 S3 129.4(12) . 2_656 ?
O6A S3 N11 151.7(14) . . ?
O6A S3 O6 73.4(13) . . ?
N11 S3 O6 115.6(11) . . ?
O6A S3 O5A 128.5(12) . . ?
N11 S3 O5A 57.8(9) . . ?
O6 S3 O5A 58.5(9) . . ?
O6A S3 O5 35.0(11) . . ?
N11 S3 O5 121.6(9) . . ?
O6 S3 O5 105.7(8) . . ?
O5A S3 O5 146.2(10) . . ?
O6A S3 N11 110.5(14) . 2_656 ?
N11 S3 N11 50.6(12) . 2_656 ?
O6 S3 N11 157.1(12) . 2_656 ?
O5A S3 N11 107.5(7) . 2_656 ?
O5 S3 N11 75.5(7) . 2_656 ?
O6A S3 C54 97.9(11) . . ?
N11 S3 C54 105.6(9) . . ?
O6 S3 C54 101.9(11) . . ?
O5A S3 C54 108.4(10) . . ?
O5 S3 C54 104.0(9) . . ?
N11 S3 C54 99.9(8) 2_656 . ?
O6A O5 S3 51.5(13) . . ?
O5A O6 S3 60.8(9) . . ?
O5A O6 O6A 105.7(12) . . ?
S3 O6 O6A 47.1(7) . . ?
N11 O5A O6 117.8(15) . . ?
N11 O5A S3 57.8(9) . . ?
O6 O5A S3 60.7(10) . . ?
O5 O6A S3 93.5(17) . . ?
O5 O6A O6 145(2) . . ?
S3 O6A O6 59.6(12) . . ?
F17 C54 F19 108.6(19) . . ?
F17 C54 F18 104(2) . . ?
F19 C54 F18 120(3) . . ?
F17 C54 S3 111.0(15) . . ?
F19 C54 S3 105.3(15) . . ?
F18 C54 S3 107.7(16) . . ?
O8A N12 S4 55.9(9) . . ?
O8A N12 N12 124(2) . 2_655 ?
S4 N12 N12 70.2(12) . 2_655 ?
O8A N12 S4 166.2(17) . 2_655 ?
S4 N12 S4 121.0(9) . 2_655 ?
N12 N12 S4 50.7(11) 2_655 2_655 ?
O7A O7 O8A 106(4) . . ?
O7A O7 S4 56(2) . . ?
O8A O7 S4 52.4(18) . . ?
S4 O8 O7A 52.3(5) . . ?
O8A S4 O8 143.1(11) . . ?
O8A S4 O7A 77.5(8) . . ?
O8 S4 O7A 76.0(8) . . ?
O8A S4 N12 55.7(10) . . ?
O8 S4 N12 134.7(9) . . ?
O7A S4 N12 131.3(11) . . ?
O8A S4 O7 42.8(15) . . ?
O8 S4 O7 110.8(16) . . ?
O7A S4 O7 35.8(15) . . ?
N12 S4 O7 98.4(17) . . ?
O8A S4 N12 113.0(9) . 2_655 ?
O8 S4 N12 80.7(8) . 2_655 ?
O7A S4 N12 150.4(13) . 2_655 ?
N12 S4 N12 59.0(9) . 2_655 ?
O7 S4 N12 151.5(18) . 2_655 ?
O8A S4 C53 106.0(9) . . ?
O8 S4 C53 105.3(8) . . ?
O7A S4 C53 104.5(12) . . ?
N12 S4 C53 101.0(10) . . ?
O7 S4 C53 102.6(19) . . ?
N12 S4 C53 99.1(10) 2_655 . ?
O7 O7A S4 89(3) . . ?
O7 O7A O8 138(3) . . ?
S4 O7A O8 51.6(6) . . ?
O7 O7A O8A 40(3) . . ?
S4 O7A O8A 49.9(6) . . ?
O8 O7A O8A 98.0(10) . . ?
O7 O8A N12 153(3) . . ?
O7 O8A S4 85(2) . . ?
N12 O8A S4 68.4(10) . . ?
O7 O8A O7A 34(3) . . ?
N12 O8A O7A 119.4(12) . . ?
S4 O8A O7A 52.6(6) . . ?
F20 C53 F21 111(3) . . ?
F20 C53 F22 119.0(18) . . ?
F21 C53 F22 107(3) . . ?
F20 C53 S4 109.6(19) . . ?
F21 C53 S4 105.1(12) . . ?
F22 C53 S4 104.0(15) . . ?
C63 O10 C62 114(3) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10 C63 C64 105(2) . . ?
O10 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
O10 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
O10 C62 C61 107.2(19) . . ?
O10 C62 H62A 110.3 . . ?
C61 C62 H62A 110.3 . . ?
O10 C62 H62B 110.3 . . ?
C61 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?

_refine_diff_density_max         1.592
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1966163'
loop_
_audit_author_name
_audit_author_address
'Amelie Nicolay'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(DPFN)Cu2AdCN](NTf2)2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H35 Cu2 F14 N9 O8 S4'
_chemical_formula_weight         1351.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0185 0.0109 'Calculated using XDISP in WinGX (Farrugia, 1999)'
S S 0.1300 0.1309 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Cu Cu 0.3203 1.3289 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9180(4)
_cell_length_b                   20.4455(7)
_cell_length_c                   23.1939(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5177.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_T_max  0.6673
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            97505
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         34.118
_diffrn_reflns_theta_full        34.100
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19659
_reflns_number_gt                18340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.994

_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.
;
__publ_section_acknowledgements  
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
;

_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+2.5142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19659
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1757(3) 0.60780(17) 0.70150(15) 0.0217(6) Uani 1 1 d . . . . .
C2 C 0.1078(4) 0.5984(2) 0.65067(18) 0.0285(8) Uani 1 1 d . . . . .
H2 H 0.020832 0.596934 0.651888 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1683(4) 0.59151(19) 0.59961(18) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.123815 0.585323 0.564828 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2982(4) 0.59363(17) 0.59881(14) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.3586(3) 0.60382(15) 0.65150(13) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.3723(4) 0.58717(19) 0.54895(15) 0.0278(7) Uani 1 1 d . . . . .
H6 H 0.335211 0.580591 0.512365 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4963(4) 0.59034(19) 0.55332(14) 0.0267(7) Uani 1 1 d . . . . .
H7 H 0.546662 0.586120 0.520127 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5487(3) 0.60010(16) 0.60863(13) 0.0199(6) Uani 1 1 d . . . . .
C9 C 0.6882(3) 0.60325(16) 0.61683(14) 0.0202(6) Uani 1 1 d . . . . .
C10 C 0.7385(3) 0.54823(15) 0.65520(13) 0.0179(5) Uani 1 1 d . . . . .
C11 C 0.8319(3) 0.50787(16) 0.63535(15) 0.0211(6) Uani 1 1 d . . . . .
H11 H 0.863938 0.512621 0.597498 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8769(4) 0.46036(16) 0.67259(16) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.942148 0.432618 0.660873 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8258(4) 0.45381(17) 0.72700(17) 0.0254(6) Uani 1 1 d . . . . .
H13 H 0.853414 0.420571 0.752496 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7336(3) 0.49664(16) 0.74362(14) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.698686 0.492127 0.780923 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7333(3) 0.66920(16) 0.63954(15) 0.0202(6) Uani 1 1 d . . . . .
C16 C 0.8152(3) 0.70629(18) 0.60748(18) 0.0259(7) Uani 1 1 d . . . . .
H16 H 0.840706 0.692522 0.570255 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8588(4) 0.76413(19) 0.6313(2) 0.0313(8) Uani 1 1 d . . . . .
H17 H 0.916224 0.790247 0.610910 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8175(4) 0.78330(19) 0.6854(2) 0.0296(8) Uani 1 1 d . . . . .
H18 H 0.845504 0.822823 0.702491 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7343(3) 0.74325(17) 0.71406(17) 0.0242(6) Uani 1 1 d . . . . .
H19 H 0.705236 0.756573 0.750848 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1123(3) 0.61395(17) 0.76020(16) 0.0223(6) Uani 1 1 d . . . . .
C21 C 0.1471(3) 0.55747(17) 0.80087(15) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.0596(3) 0.51385(17) 0.82140(16) 0.0224(6) Uani 1 1 d . . . . .
H22 H -0.024088 0.518317 0.810877 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0973(3) 0.46351(18) 0.85773(17) 0.0240(6) Uani 1 1 d . . . . .
H23 H 0.039781 0.432850 0.872328 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2201(3) 0.45883(17) 0.87224(15) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.248155 0.424683 0.896666 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3011(3) 0.50458(16) 0.85064(14) 0.0194(5) Uani 1 1 d . . . . .
H25 H 0.385067 0.501419 0.860927 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1352(3) 0.68071(17) 0.78856(16) 0.0223(6) Uani 1 1 d . . . . .
C27 C 0.0394(4) 0.7226(2) 0.80200(19) 0.0292(8) Uani 1 1 d . . . . .
H27 H -0.042750 0.711335 0.792908 0.035 Uiso 1 1 calc R U . . .
C28 C 0.0663(4) 0.7813(2) 0.82897(18) 0.0335(9) Uani 1 1 d . . . . .
H28 H 0.002511 0.810710 0.839228 0.040 Uiso 1 1 calc R U . . .
C29 C 0.1872(4) 0.7968(2) 0.84082(17) 0.0304(8) Uani 1 1 d . . . . .
H29 H 0.207735 0.837153 0.858630 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2778(4) 0.75223(18) 0.82624(15) 0.0241(6) Uani 1 1 d . . . . .
H30 H 0.360762 0.762623 0.834581 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5974(3) 0.63471(15) 0.85514(13) 0.0167(5) Uani 1 1 d . . . . .
C32 C 0.6766(3) 0.63132(15) 0.90585(12) 0.0153(5) Uani 1 1 d . . . . .
C33 C 0.6601(3) 0.56294(16) 0.93315(14) 0.0192(5) Uani 1 1 d . . . . .
H33A H 0.574391 0.557245 0.946192 0.023 Uiso 1 1 calc R U . . .
H33B H 0.678553 0.528577 0.904371 0.023 Uiso 1 1 calc R U . . .
C34 C 0.6449(3) 0.68559(16) 0.94965(13) 0.0180(5) Uani 1 1 d . . . . .
H34A H 0.654953 0.729162 0.931649 0.022 Uiso 1 1 calc R U . . .
H34B H 0.558873 0.681072 0.962547 0.022 Uiso 1 1 calc R U . . .
C35 C 0.8106(3) 0.6398(2) 0.88520(15) 0.0233(6) Uani 1 1 d . . . . .
H35A H 0.830562 0.605980 0.856112 0.028 Uiso 1 1 calc R U . . .
H35B H 0.821105 0.683304 0.867149 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8967(3) 0.6332(2) 0.93720(16) 0.0260(7) Uani 1 1 d . . . . .
H36 H 0.983508 0.638604 0.924233 0.031 Uiso 1 1 calc R U . . .
C37 C 0.8802(4) 0.5653(2) 0.96439(17) 0.0271(7) Uani 1 1 d . . . . .
H37A H 0.900200 0.531054 0.935716 0.033 Uiso 1 1 calc R U . . .
H37B H 0.936540 0.560364 0.997537 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7477(3) 0.55704(17) 0.98468(15) 0.0213(6) Uani 1 1 d . . . . .
H38 H 0.737729 0.513073 1.002979 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7164(4) 0.61066(19) 1.02892(14) 0.0248(6) Uani 1 1 d . . . . .
H39A H 0.630779 0.605280 1.042131 0.030 Uiso 1 1 calc R U . . .
H39B H 0.770887 0.606619 1.062851 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7325(3) 0.67849(17) 1.00142(14) 0.0226(6) Uani 1 1 d . . . . .
H40 H 0.713260 0.712969 1.030631 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8656(4) 0.6862(2) 0.98144(17) 0.0277(7) Uani 1 1 d . . . . .
H41A H 0.877097 0.729968 0.963956 0.033 Uiso 1 1 calc R U . . .
H41B H 0.921306 0.682568 1.014964 0.033 Uiso 1 1 calc R U . . .
C51 C 1.0370(4) 0.6920(2) 0.45126(18) 0.0287(7) Uani 1 1 d . . . . .
C52 C 0.7317(4) 0.7024(2) 0.34899(17) 0.0296(8) Uani 1 1 d . . . . .
C53 C 1.2534(4) 0.6124(3) 0.0116(3) 0.0451(12) Uani 1 1 d . . . . .
C54 C 1.0853(9) 0.5919(2) 0.2173(2) 0.062(2) Uani 1 1 d . . . . .
N1 N 0.2970(2) 0.61040(13) 0.70225(11) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.4829(3) 0.60735(13) 0.65588(11) 0.0167(5) Uani 1 1 d . . . . .
N3 N 0.2655(2) 0.55348(14) 0.81558(12) 0.0183(5) Uani 1 1 d . . . . .
N4 N 0.2522(3) 0.69479(14) 0.80067(13) 0.0198(5) Uani 1 1 d . . . . .
N5 N 0.6921(3) 0.54421(14) 0.70880(12) 0.0195(5) Uani 1 1 d . . . . .
N6 N 0.6933(3) 0.68697(14) 0.69216(13) 0.0193(5) Uani 1 1 d . . . . .
N7 N 0.5396(2) 0.63251(14) 0.81360(11) 0.0180(5) Uani 1 1 d . . . . .
N10 N 1.1610(4) 0.5717(2) 0.1112(2) 0.0408(9) Uani 1 1 d . . . . .
N11 N 0.8145(3) 0.64374(15) 0.44554(11) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.9783(3) 0.57843(16) 0.49129(14) 0.0328(6) Uani 1 1 d . . . . .
O2 O 0.9863(3) 0.59153(16) 0.38578(13) 0.0322(6) Uani 1 1 d . . . . .
O3 O 0.5954(2) 0.64804(14) 0.42598(12) 0.0238(5) Uani 1 1 d . . . . .
O4 O 0.7194(3) 0.57654(13) 0.36406(12) 0.0246(5) Uani 1 1 d . . . . .
O5 O 1.3088(4) 0.6688(2) 0.1095(2) 0.0660(15) Uani 1 1 d . . . . .
O6 O 1.3783(4) 0.5558(3) 0.0911(3) 0.091(2) Uani 1 1 d . . . . .
O7 O 1.0515(7) 0.6771(3) 0.1367(3) 0.099(3) Uani 1 1 d . . . . .
O8 O 0.9417(4) 0.5718(4) 0.13084(19) 0.082(2) Uani 1 1 d . . . . .
F1 F -0.01357(19) 0.60922(13) 0.75030(12) 0.0306(5) Uani 1 1 d . . . . .
F2 F 0.7393(2) 0.59482(12) 0.56260(9) 0.0278(5) Uani 1 1 d . . . . .
F11 F 1.0199(3) 0.73299(15) 0.40767(14) 0.0453(7) Uani 1 1 d . . . . .
F12 F 1.1562(2) 0.67655(16) 0.45412(14) 0.0420(7) Uani 1 1 d . . . . .
F13 F 1.0073(3) 0.72195(16) 0.49976(14) 0.0468(8) Uani 1 1 d . . . . .
F14 F 0.8348(3) 0.69720(19) 0.31967(13) 0.0486(8) Uani 1 1 d . . . . .
F15 F 0.7303(4) 0.75872(13) 0.37600(15) 0.0511(9) Uani 1 1 d . . . . .
F16 F 0.6384(3) 0.70190(16) 0.31095(12) 0.0416(7) Uani 1 1 d . . . . .
F21 F 1.3522(3) 0.6355(2) -0.0156(2) 0.0752(13) Uani 1 1 d . . . . .
F22 F 1.1633(3) 0.65473(18) 0.00291(15) 0.0472(7) Uani 1 1 d . . . . .
F23 F 1.2211(5) 0.55677(19) -0.0126(2) 0.0759(14) Uani 1 1 d . . . . .
F24 F 1.1968(7) 0.6110(3) 0.2306(2) 0.113(3) Uani 1 1 d . . . . .
F25 F 1.0080(9) 0.6228(2) 0.2497(2) 0.139(4) Uani 1 1 d . . . . .
F26 F 1.0737(4) 0.52885(15) 0.22897(16) 0.0627(12) Uani 1 1 d . . . . .
S1 S 0.94909(7) 0.61616(4) 0.44116(3) 0.01990(14) Uani 1 1 d . . . . .
S2 S 0.71119(7) 0.63420(4) 0.39947(3) 0.01629(13) Uani 1 1 d . . . . .
S3 S 1.28346(10) 0.60373(6) 0.08877(7) 0.0432(3) Uani 1 1 d . . . . .
S4 S 1.05179(12) 0.60797(7) 0.14170(5) 0.0416(3) Uani 1 1 d . . . . .
Cu1 Cu 0.37776(3) 0.62433(2) 0.77974(2) 0.01510(8) Uani 1 1 d . . . . .
Cu2 Cu 0.57657(3) 0.62049(2) 0.73002(2) 0.01521(8) Uani 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
C1 N1 1.326(4) . ?
C1 C2 1.406(5) . ?
C1 C20 1.533(5) . ?
C2 C3 1.364(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(4) . ?
C4 C6 1.418(6) . ?
C5 N1 1.362(4) . ?
C5 N2 1.363(4) . ?
C6 C7 1.359(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(5) . ?
C7 H7 0.9500 . ?
C8 N2 1.319(4) . ?
C8 C9 1.536(5) . ?
C9 F2 1.387(4) . ?
C9 C15 1.529(5) . ?
C9 C10 1.536(5) . ?
C10 N5 1.345(4) . ?
C10 C11 1.390(5) . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 N5 1.343(4) . ?
C14 H14 0.9500 . ?
C15 N6 1.346(4) . ?
C15 C16 1.388(5) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.335(4) . ?
C19 H19 0.9500 . ?
C20 F1 1.396(4) . ?
C20 C26 1.536(5) . ?
C20 C21 1.539(5) . ?
C21 N3 1.340(4) . ?
C21 C22 1.391(5) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 N3 1.346(4) . ?
C25 H25 0.9500 . ?
C26 N4 1.340(5) . ?
C26 C27 1.387(5) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 N4 1.345(5) . ?
C30 H30 0.9500 . ?
C31 N7 1.153(4) . ?
C31 C32 1.461(4) . ?
C32 C34 1.544(4) . ?
C32 C33 1.545(4) . ?
C32 C35 1.550(4) . ?
C33 C38 1.536(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C40 1.542(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.535(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.530(6) . ?
C36 C37 1.536(6) . ?
C36 H36 1.0000 . ?
C37 C38 1.530(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.540(5) . ?
C38 H38 1.0000 . ?
C39 C40 1.536(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.534(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C51 F13 1.322(5) . ?
C51 F11 1.327(5) . ?
C51 F12 1.340(5) . ?
C51 S1 1.838(4) . ?
C52 F15 1.311(5) . ?
C52 F14 1.320(5) . ?
C52 F16 1.347(5) . ?
C52 S2 1.835(4) . ?
C53 F23 1.315(6) . ?
C53 F22 1.326(6) . ?
C53 F21 1.336(6) . ?
C53 S3 1.829(7) . ?
C54 F25 1.295(10) . ?
C54 F24 1.315(10) . ?
C54 F26 1.322(6) . ?
C54 S4 1.822(5) . ?
N1 Cu1 2.022(3) . ?
N2 Cu2 2.019(3) . ?
N3 Cu1 2.071(3) . ?
N4 Cu1 2.047(3) . ?
N5 Cu2 2.066(3) . ?
N6 Cu2 2.060(3) . ?
N7 Cu1 1.941(3) . ?
N7 Cu2 1.995(3) . ?
N10 S4 1.573(5) . ?
N10 S3 1.577(4) . ?
N11 S2 1.566(3) . ?
N11 S1 1.578(3) . ?
O1 S1 1.431(3) . ?
O2 S1 1.438(3) . ?
O3 S2 1.434(3) . ?
O4 S2 1.439(3) . ?
O5 S3 1.441(5) . ?
O6 S3 1.427(5) . ?
O7 S4 1.417(5) . ?
O8 S4 1.434(6) . ?
Cu1 Cu2 2.4592(5) . ?

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
N1 C1 C2 122.9(4) . . ?
N1 C1 C20 115.9(3) . . ?
C2 C1 C20 121.2(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C6 117.1(4) . . ?
C5 C4 C3 117.6(4) . . ?
C6 C4 C3 125.3(3) . . ?
N1 C5 N2 115.0(3) . . ?
N1 C5 C4 122.3(3) . . ?
N2 C5 C4 122.7(3) . . ?
C7 C6 C4 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N2 C8 C7 123.2(4) . . ?
N2 C8 C9 115.6(3) . . ?
C7 C8 C9 121.2(3) . . ?
F2 C9 C15 107.0(3) . . ?
F2 C9 C10 106.9(3) . . ?
C15 C9 C10 109.3(3) . . ?
F2 C9 C8 106.4(3) . . ?
C15 C9 C8 113.5(3) . . ?
C10 C9 C8 113.3(3) . . ?
N5 C10 C11 123.1(3) . . ?
N5 C10 C9 116.5(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C11 C12 117.9(3) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N5 C14 C13 122.3(3) . . ?
N5 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
N6 C15 C16 123.2(3) . . ?
N6 C15 C9 116.5(3) . . ?
C16 C15 C9 120.3(3) . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N6 C19 C18 123.0(4) . . ?
N6 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
F1 C20 C1 107.0(3) . . ?
F1 C20 C26 107.0(3) . . ?
C1 C20 C26 112.3(3) . . ?
F1 C20 C21 107.0(3) . . ?
C1 C20 C21 111.8(3) . . ?
C26 C20 C21 111.4(3) . . ?
N3 C21 C22 122.5(3) . . ?
N3 C21 C20 116.1(3) . . ?
C22 C21 C20 121.4(3) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N3 C25 C24 122.5(3) . . ?
N3 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N4 C26 C27 122.6(4) . . ?
N4 C26 C20 115.9(3) . . ?
C27 C26 C20 121.5(3) . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 118.8(4) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N4 C30 C29 122.2(4) . . ?
N4 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N7 C31 C32 174.2(3) . . ?
C31 C32 C34 111.3(3) . . ?
C31 C32 C33 107.7(3) . . ?
C34 C32 C33 110.8(2) . . ?
C31 C32 C35 107.7(2) . . ?
C34 C32 C35 109.6(3) . . ?
C33 C32 C35 109.8(3) . . ?
C38 C33 C32 108.5(3) . . ?
C38 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C38 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C40 C34 C32 107.8(3) . . ?
C40 C34 H34A 110.1 . . ?
C32 C34 H34A 110.1 . . ?
C40 C34 H34B 110.1 . . ?
C32 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C32 109.0(3) . . ?
C36 C35 H35A 109.9 . . ?
C32 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C32 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C41 C36 C35 109.2(3) . . ?
C41 C36 C37 109.8(3) . . ?
C35 C36 C37 109.2(3) . . ?
C41 C36 H36 109.5 . . ?
C35 C36 H36 109.5 . . ?
C37 C36 H36 109.5 . . ?
C38 C37 C36 109.7(3) . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 C33 109.9(3) . . ?
C37 C38 C39 109.6(3) . . ?
C33 C38 C39 108.9(3) . . ?
C37 C38 H38 109.4 . . ?
C33 C38 H38 109.4 . . ?
C39 C38 H38 109.4 . . ?
C40 C39 C38 109.9(3) . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C39 109.1(3) . . ?
C41 C40 C34 110.0(3) . . ?
C39 C40 C34 109.7(3) . . ?
C41 C40 H40 109.3 . . ?
C39 C40 H40 109.3 . . ?
C34 C40 H40 109.3 . . ?
C36 C41 C40 109.9(3) . . ?
C36 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C36 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
F13 C51 F11 108.7(4) . . ?
F13 C51 F12 107.8(4) . . ?
F11 C51 F12 108.8(3) . . ?
F13 C51 S1 111.8(3) . . ?
F11 C51 S1 111.2(3) . . ?
F12 C51 S1 108.3(3) . . ?
F15 C52 F14 109.1(4) . . ?
F15 C52 F16 108.1(4) . . ?
F14 C52 F16 107.9(3) . . ?
F15 C52 S2 111.2(3) . . ?
F14 C52 S2 111.8(3) . . ?
F16 C52 S2 108.6(3) . . ?
F23 C53 F22 107.6(5) . . ?
F23 C53 F21 108.7(5) . . ?
F22 C53 F21 107.2(5) . . ?
F23 C53 S3 112.4(4) . . ?
F22 C53 S3 110.1(4) . . ?
F21 C53 S3 110.5(4) . . ?
F25 C54 F24 108.8(6) . . ?
F25 C54 F26 107.1(6) . . ?
F24 C54 F26 109.4(7) . . ?
F25 C54 S4 109.8(6) . . ?
F24 C54 S4 110.9(5) . . ?
F26 C54 S4 110.7(3) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Cu1 116.9(2) . . ?
C5 N1 Cu1 124.5(2) . . ?
C8 N2 C5 118.3(3) . . ?
C8 N2 Cu2 116.5(2) . . ?
C5 N2 Cu2 125.1(2) . . ?
C21 N3 C25 118.5(3) . . ?
C21 N3 Cu1 115.2(2) . . ?
C25 N3 Cu1 126.3(2) . . ?
C26 N4 C30 118.6(3) . . ?
C26 N4 Cu1 116.0(2) . . ?
C30 N4 Cu1 125.4(3) . . ?
C14 N5 C10 118.2(3) . . ?
C14 N5 Cu2 127.6(2) . . ?
C10 N5 Cu2 113.8(2) . . ?
C19 N6 C15 118.0(3) . . ?
C19 N6 Cu2 127.9(2) . . ?
C15 N6 Cu2 114.1(2) . . ?
C31 N7 Cu1 147.2(3) . . ?
C31 N7 Cu2 134.9(2) . . ?
Cu1 N7 Cu2 77.32(10) . . ?
S4 N10 S3 126.5(3) . . ?
S2 N11 S1 125.62(18) . . ?
O1 S1 O2 118.3(2) . . ?
O1 S1 N11 110.36(18) . . ?
O2 S1 N11 116.48(17) . . ?
O1 S1 C51 103.57(19) . . ?
O2 S1 C51 105.16(19) . . ?
N11 S1 C51 100.19(18) . . ?
O3 S2 O4 117.48(17) . . ?
O3 S2 N11 108.52(15) . . ?
O4 S2 N11 116.51(16) . . ?
O3 S2 C52 103.36(18) . . ?
O4 S2 C52 104.53(18) . . ?
N11 S2 C52 104.65(18) . . ?
O6 S3 O5 118.8(4) . . ?
O6 S3 N10 108.5(3) . . ?
O5 S3 N10 115.9(3) . . ?
O6 S3 C53 103.5(4) . . ?
O5 S3 C53 105.8(3) . . ?
N10 S3 C53 102.2(2) . . ?
O7 S4 O8 119.9(4) . . ?
O7 S4 N10 115.8(3) . . ?
O8 S4 N10 108.2(3) . . ?
O7 S4 C54 105.0(3) . . ?
O8 S4 C54 104.1(3) . . ?
N10 S4 C54 101.3(4) . . ?
N7 Cu1 N1 140.24(11) . . ?
N7 Cu1 N4 116.94(12) . . ?
N1 Cu1 N4 91.03(12) . . ?
N7 Cu1 N3 115.88(11) . . ?
N1 Cu1 N3 90.02(11) . . ?
N4 Cu1 N3 90.04(11) . . ?
N7 Cu1 Cu2 52.33(8) . . ?
N1 Cu1 Cu2 87.91(8) . . ?
N4 Cu1 Cu2 136.45(8) . . ?
N3 Cu1 Cu2 133.48(8) . . ?
N7 Cu2 N2 137.86(11) . . ?
N7 Cu2 N6 117.26(12) . . ?
N2 Cu2 N6 92.19(11) . . ?
N7 Cu2 N5 116.62(11) . . ?
N2 Cu2 N5 90.34(12) . . ?
N6 Cu2 N5 91.07(12) . . ?
N7 Cu2 Cu1 50.35(8) . . ?
N2 Cu2 Cu1 87.51(8) . . ?
N6 Cu2 Cu1 136.48(8) . . ?
N5 Cu2 Cu1 132.45(8) . . ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1966162'
loop_
_audit_author_name
_audit_author_address
'Amelie Nicolay'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(DPFN)Cu2PCAd](NTf2)2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H35 Cu2 F14 N8 O8 P S4'
_chemical_formula_weight         1368.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0185 0.0109 'Calculated using XDISP in WinGX (Farrugia, 1999)'
S S 0.1300 0.1309 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Cu Cu 0.3203 1.3289 'Calculated using XDISP in WinGX (Farrugia, 1999)'
P P 0.1071 0.1002 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6915(8)
_cell_length_b                   16.5896(7)
_cell_length_c                   18.8035(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.346(2)
_cell_angle_gamma                90
_cell_volume                     5794.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9289
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.98

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_T_max  0.6746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            80765
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         27.060
_diffrn_reflns_theta_full        27.060
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11763
_reflns_number_gt                9919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
__publ_section_acknowledgements  
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
;


_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          
;
On average, 1.5 disordered hexanes and/or fluorobenzene molecule per 
unit cell treated with SQEEZE in PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+25.4197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11763
_refine_ls_number_parameters     794
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2109
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N11 Check 
RESPONSE: N11 is part of a disordered triflimide counter-ion.  Although the 
disorder has been atomistically modelled in two parts on one side of the
anion, residual electron density suggests a third, minor component that 
corresponds to a relatively small amount of electron density and thus 
cannot be accurately modelled atomistically.  The outlier Ueq for N11 likely
comes from that additional positional disorder not being taken into account.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S3 Check 
RESPONSE: S3 is part of a disordered triflimide counter-ion.  Although the 
disorder has been atomistically modelled in two parts on one side of the
anion, residual electron density suggests a third, minor component that 
corresponds to a relatively small amount of electron density and thus 
cannot be accurately modelled atomistically.  The outlier Ueq for S3 likely
comes from that additional positional disorder not being taken into account..
;
# end Validation Reply Form

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
C1 C 0.5743(2) 0.8942(3) 0.6537(3) 0.0308(10) Uani 1 1 d . . . . .
C2 C 0.5628(3) 0.9583(3) 0.6034(3) 0.0392(12) Uani 1 1 d . . . . .
H2 H 0.537932 1.005765 0.614506 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5884(3) 0.9496(3) 0.5393(3) 0.0415(14) Uani 1 1 d . . . . .
H3 H 0.579255 0.990248 0.503837 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6287(3) 0.8808(3) 0.5244(3) 0.0351(12) Uani 1 1 d . . . . .
C5 C 0.6349(3) 0.8190(3) 0.5764(2) 0.0295(10) Uani 1 1 d . . . . .
C6 C 0.6664(3) 0.8709(4) 0.4637(3) 0.0433(14) Uani 1 1 d . . . . .
H6 H 0.661398 0.909722 0.426392 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7094(3) 0.8066(3) 0.4589(3) 0.0417(13) Uani 1 1 d . . . . .
H7 H 0.736603 0.800730 0.419425 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7132(3) 0.7482(3) 0.5132(2) 0.0348(11) Uani 1 1 d . . . . .
C9 C 0.7639(3) 0.6757(4) 0.5115(3) 0.0385(12) Uani 1 1 d . . . . .
C10 C 0.8146(3) 0.6701(3) 0.5815(3) 0.0350(11) Uani 1 1 d . . . . .
C11 C 0.8883(3) 0.6800(4) 0.5818(4) 0.0534(16) Uani 1 1 d . . . . .
H11 H 0.908434 0.688096 0.538161 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9320(3) 0.6781(5) 0.6452(4) 0.0582(18) Uani 1 1 d . . . . .
H12 H 0.982701 0.683480 0.645772 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9020(3) 0.6684(4) 0.7078(3) 0.0434(13) Uani 1 1 d . . . . .
H13 H 0.931329 0.668714 0.752393 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8281(3) 0.6582(3) 0.7050(3) 0.0309(10) Uani 1 1 d . . . . .
H14 H 0.807416 0.651116 0.748531 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7241(3) 0.5970(3) 0.4929(3) 0.0346(11) Uani 1 1 d . . . . .
C16 C 0.7351(4) 0.5513(4) 0.4341(3) 0.0490(15) Uani 1 1 d . . . . .
H16 H 0.769919 0.566586 0.403472 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6938(4) 0.4820(4) 0.4205(3) 0.0512(16) Uani 1 1 d . . . . .
H17 H 0.700463 0.448895 0.380550 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6430(3) 0.4617(3) 0.4657(3) 0.0399(12) Uani 1 1 d . . . . .
H18 H 0.613628 0.415277 0.456640 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6359(3) 0.5108(3) 0.5248(3) 0.0302(10) Uani 1 1 d . . . . .
H19 H 0.601729 0.496570 0.556511 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5533(2) 0.9034(3) 0.7294(3) 0.0312(10) Uani 1 1 d . . . . .
C21 C 0.6180(2) 0.8840(3) 0.7862(2) 0.0263(9) Uani 1 1 d . . . . .
C22 C 0.6466(3) 0.9437(3) 0.8318(3) 0.0361(11) Uani 1 1 d . . . . .
H22 H 0.625555 0.995919 0.830616 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7065(3) 0.9262(3) 0.8793(3) 0.0449(14) Uani 1 1 d . . . . .
H23 H 0.727007 0.966474 0.911200 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7361(3) 0.8504(3) 0.8802(3) 0.0409(13) Uani 1 1 d . . . . .
H24 H 0.777913 0.837646 0.911700 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7033(3) 0.7931(3) 0.8338(2) 0.0281(9) Uani 1 1 d . . . . .
H25 H 0.722936 0.740192 0.834846 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4873(3) 0.8537(3) 0.7409(3) 0.0383(12) Uani 1 1 d . . . . .
C27 C 0.4235(3) 0.8900(4) 0.7549(5) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.419047 0.946945 0.757474 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3667(4) 0.8396(5) 0.7649(6) 0.087(3) Uani 1 1 d . . . . .
H28 H 0.321440 0.861886 0.772831 0.104 Uiso 1 1 calc R U . . .
C29 C 0.3753(4) 0.7574(5) 0.7634(6) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.337037 0.722552 0.772729 0.090 Uiso 1 1 calc R U . . .
C30 C 0.4398(3) 0.7263(4) 0.7481(4) 0.0483(15) Uani 1 1 d . . . . .
H30 H 0.445237 0.669518 0.745674 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6162(2) 0.6074(3) 0.7143(2) 0.0248(9) Uani 1 1 d . . . . .
C32 C 0.6342(2) 0.5496(3) 0.7746(2) 0.0253(9) Uani 1 1 d . . . . .
C33 C 0.6146(4) 0.4643(4) 0.7452(4) 0.0559(17) Uani 1 1 d . . . . .
H33A H 0.562938 0.462478 0.726755 0.067 Uiso 1 1 calc R U . . .
H33B H 0.642959 0.451974 0.705014 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7142(3) 0.5478(3) 0.8029(3) 0.0393(12) Uani 1 1 d . . . . .
H34A H 0.729380 0.601911 0.821033 0.047 Uiso 1 1 calc R U . . .
H34B H 0.742960 0.533832 0.763548 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5897(4) 0.5690(5) 0.8352(3) 0.0572(18) Uani 1 1 d . . . . .
H35A H 0.537982 0.570568 0.816889 0.069 Uiso 1 1 calc R U . . .
H35B H 0.603485 0.622561 0.855554 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6305(4) 0.4008(4) 0.8044(5) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.617955 0.345944 0.784713 0.081 Uiso 1 1 calc R U . . .
C37 C 0.7085(4) 0.4031(4) 0.8335(4) 0.0624(19) Uani 1 1 d . . . . .
H37A H 0.738557 0.390401 0.794808 0.075 Uiso 1 1 calc R U . . .
H37B H 0.717979 0.361772 0.871385 0.075 Uiso 1 1 calc R U . . .
C38 C 0.7283(3) 0.4852(4) 0.8640(3) 0.0480(14) Uani 1 1 d . . . . .
H38 H 0.780629 0.485772 0.882356 0.058 Uiso 1 1 calc R U . . .
C39 C 0.6855(5) 0.5079(5) 0.9223(4) 0.068(2) Uani 1 1 d . . . . .
H39A H 0.697860 0.563403 0.938505 0.082 Uiso 1 1 calc R U . . .
H39B H 0.696630 0.470970 0.963419 0.082 Uiso 1 1 calc R U . . .
C40 C 0.6031(5) 0.5028(6) 0.8947(4) 0.083(3) Uani 1 1 d . . . . .
H40 H 0.573200 0.513531 0.934546 0.100 Uiso 1 1 calc R U . . .
C41 C 0.5850(4) 0.4200(5) 0.8613(5) 0.081(3) Uani 1 1 d . . . . .
H41A H 0.591741 0.378220 0.898993 0.097 Uiso 1 1 calc R U . . .
H41B H 0.533770 0.419278 0.841071 0.097 Uiso 1 1 calc R U . . .
C50 C 0.3757(4) 0.7964(4) 0.5260(4) 0.0564(18) Uani 1 1 d . . . . .
C51 C 0.5413(3) 0.7048(4) 0.3494(3) 0.0399(12) Uani 1 1 d . . . . .
N1 N 0.6053(2) 0.8255(2) 0.6393(2) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.6753(2) 0.7524(2) 0.5686(2) 0.0282(8) Uani 1 1 d . . . . .
N3 N 0.7841(2) 0.6580(2) 0.6425(2) 0.0288(8) Uani 1 1 d . . . . .
N4 N 0.6759(2) 0.5776(2) 0.53825(19) 0.0267(8) Uani 1 1 d . . . . .
N5 N 0.6451(2) 0.8089(2) 0.7876(2) 0.0244(8) Uani 1 1 d . . . . .
N6 N 0.4958(2) 0.7740(3) 0.7365(3) 0.0354(10) Uani 1 1 d . . . . .
N10 N 0.4192(2) 0.7199(3) 0.4110(2) 0.0423(11) Uani 1 1 d . . . . .
N11 N 0.7683(5) 0.9168(7) 0.2778(9) 0.170(6) Uani 1 1 d . . . . .
O1 O 0.4629(2) 0.8611(2) 0.4424(2) 0.0449(9) Uani 1 1 d . . . . .
O2 O 0.3399(2) 0.8333(3) 0.3895(2) 0.0529(11) Uani 1 1 d . . . . .
O3 O 0.5414(2) 0.7096(2) 0.4845(2) 0.0405(9) Uani 1 1 d . . . . .
O4 O 0.4871(2) 0.5930(2) 0.4217(2) 0.0494(10) Uani 1 1 d . . . . .
F1 F 0.80753(19) 0.6895(2) 0.45735(17) 0.0484(8) Uani 1 1 d . . . . .
F2 F 0.53673(16) 0.98360(17) 0.73859(18) 0.0395(7) Uani 1 1 d . . . . .
F10 F 0.4217(3) 0.7698(3) 0.5685(2) 0.0740(13) Uani 1 1 d . . . . .
F11 F 0.3554(3) 0.8716(3) 0.5452(2) 0.0700(11) Uani 1 1 d . . . . .
F12 F 0.3172(3) 0.7514(3) 0.5229(2) 0.0689(11) Uani 1 1 d . . . . .
F13 F 0.6081(2) 0.6701(2) 0.3573(2) 0.0580(9) Uani 1 1 d . . . . .
F14 F 0.5502(2) 0.7822(2) 0.34252(19) 0.0511(8) Uani 1 1 d . . . . .
F15 F 0.5072(2) 0.6761(3) 0.2892(2) 0.0592(10) Uani 1 1 d . . . . .
S1 S 0.40396(7) 0.80701(8) 0.43235(7) 0.0388(3) Uani 1 1 d . . . . .
S2 S 0.49656(7) 0.67772(8) 0.42737(7) 0.0365(3) Uani 1 1 d . . . . .
Cu1 Cu 0.67536(3) 0.64857(3) 0.63241(3) 0.02445(16) Uani 1 1 d . . . . .
Cu2 Cu 0.59808(3) 0.73242(3) 0.71380(3) 0.02435(16) Uani 1 1 d . . . . .
P1 P 0.55776(6) 0.62605(7) 0.64552(6) 0.0264(3) Uani 1 1 d . . . . .
S3 S 0.68947(9) 0.92052(11) 0.24731(9) 0.0559(4) Uani 1 1 d D . . . .
O5 O 0.6401(4) 0.9287(4) 0.2978(3) 0.100(3) Uani 1 1 d D . . . .
O6 O 0.6757(4) 0.9647(4) 0.1845(3) 0.109(3) Uani 1 1 d D . . . .
C60 C 0.6803(3) 0.8160(5) 0.2187(4) 0.069(2) Uani 1 1 d D . . . .
F20 F 0.6989(3) 0.7666(3) 0.2728(3) 0.0838(14) Uani 1 1 d D . . . .
F21 F 0.7214(3) 0.8000(4) 0.1685(2) 0.0854(15) Uani 1 1 d D . . . .
F22 F 0.6125(3) 0.7997(5) 0.1969(4) 0.124(2) Uani 1 1 d D . . . .
S4 S 0.82170(18) 0.95542(18) 0.32601(15) 0.1072(10) Uani 0.650(6) 1 d D . P A 1
O7 O 0.8705(7) 0.9151(8) 0.3759(7) 0.139(6) Uani 0.650(6) 1 d D . P A 1
O8 O 0.8492(10) 0.9708(11) 0.2628(6) 0.206(8) Uani 0.650(6) 1 d D U P A 1
C62 C 0.8210(8) 1.0605(9) 0.3475(9) 0.130(3) Uani 0.650(6) 1 d D U P A 1
F23 F 0.8794(7) 1.0767(7) 0.3864(9) 0.175(7) Uani 0.650(6) 1 d D . P A 1
F24 F 0.7597(8) 1.0634(12) 0.3730(9) 0.296(15) Uani 0.650(6) 1 d D . P A 1
F25 F 0.8131(12) 1.0990(7) 0.2871(8) 0.242(11) Uani 0.650(6) 1 d D . P A 1
O7A O 0.8040(9) 0.9197(15) 0.3872(10) 0.128(11) Uani 0.350(6) 1 d D . P A 2
O8A O 0.8967(9) 0.9452(16) 0.3072(15) 0.121(3) Uani 0.350(6) 1 d D U P A 2
S4A S 0.82170(18) 0.95542(18) 0.32601(15) 0.1072(10) Uani 0.350(6) 1 d D . P A
2
C62A C 0.8518(8) 1.0379(9) 0.2757(8) 0.054(2) Uani 0.350(6) 1 d D U P A 2
F23A F 0.8950(6) 0.9946(7) 0.2392(6) 0.060(2) Uani 0.350(6) 1 d D U P A 2
F24A F 0.8898(6) 1.0900(7) 0.3164(7) 0.060(3) Uani 0.350(6) 1 d D U P A 2
F25A F 0.8023(5) 1.0723(6) 0.2342(5) 0.046(2) Uani 0.350(6) 1 d D U P A 2


_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
C1 N1 1.320(7) . ?
C1 C2 1.422(7) . ?
C1 C20 1.525(8) . ?
C2 C3 1.354(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(9) . ?
C3 H3 0.9500 . ?
C4 C6 1.416(8) . ?
C4 C5 1.412(6) . ?
C5 N2 1.356(7) . ?
C5 N1 1.365(7) . ?
C6 C7 1.344(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(7) . ?
C7 H7 0.9500 . ?
C8 N2 1.324(7) . ?
C8 C9 1.534(9) . ?
C9 F1 1.392(6) . ?
C9 C15 1.524(7) . ?
C9 C10 1.538(7) . ?
C10 N3 1.351(7) . ?
C10 C11 1.386(8) . ?
C11 C12 1.369(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9500 . ?
C14 N3 1.358(6) . ?
C14 H14 0.9500 . ?
C15 N4 1.347(6) . ?
C15 C16 1.374(8) . ?
C16 C17 1.392(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(7) . ?
C18 H18 0.9500 . ?
C19 N4 1.345(6) . ?
C19 H19 0.9500 . ?
C20 F2 1.382(5) . ?
C20 C26 1.520(7) . ?
C20 C21 1.556(6) . ?
C21 N5 1.343(6) . ?
C21 C22 1.380(7) . ?
C22 C23 1.384(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 N5 1.342(6) . ?
C25 H25 0.9500 . ?
C26 N6 1.335(7) . ?
C26 C27 1.388(8) . ?
C27 C28 1.380(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(9) . ?
C29 H29 0.9500 . ?
C30 N6 1.348(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.494(6) . ?
C31 P1 1.628(4) . ?
C31 Cu2 2.101(5) . ?
C31 Cu1 2.106(4) . ?
C32 C35 1.518(7) . ?
C32 C34 1.530(6) . ?
C32 C33 1.549(8) . ?
C33 C36 1.538(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.549(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.568(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.473(13) . ?
C36 C37 1.500(10) . ?
C36 H36 1.0000 . ?
C37 C38 1.508(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.476(10) . ?
C38 H38 1.0000 . ?
C39 C40 1.572(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.531(14) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C50 F10 1.193(9) . ?
C50 F12 1.320(7) . ?
C50 F11 1.364(8) . ?
C50 S1 1.902(8) . ?
C51 F14 1.304(7) . ?
C51 F15 1.324(6) . ?
C51 F13 1.369(7) . ?
C51 S2 1.822(6) . ?
N1 Cu2 2.099(4) . ?
N2 Cu1 2.099(4) . ?
N3 Cu1 2.026(4) . ?
N4 Cu1 2.128(4) . ?
N5 Cu2 2.010(4) . ?
N6 Cu2 2.120(4) . ?
N10 S1 1.536(5) . ?
N10 S2 1.604(5) . ?
N11 S4A 1.424(10) . ?
N11 S4 1.424(10) . ?
N11 S3 1.522(9) . ?
N11 O8 1.81(2) . ?
O1 S1 1.418(4) . ?
O2 S1 1.435(4) . ?
O3 S2 1.393(4) . ?
O4 S2 1.420(4) . ?
Cu1 P1 2.2697(13) . ?
Cu1 Cu2 2.6176(8) . ?
Cu2 P1 2.2618(13) . ?
S3 O6 1.389(6) . ?
S3 O5 1.401(5) . ?
S3 C60 1.819(9) . ?
C60 F22 1.316(8) . ?
C60 F21 1.307(8) . ?
C60 F20 1.322(9) . ?
S4 O7 1.405(9) . ?
S4 O8 1.371(11) . ?
S4 C62 1.790(15) . ?
S4 F24 2.358(15) . ?
C62 F23 1.273(15) . ?
C62 F25 1.297(15) . ?
C62 F24 1.292(15) . ?
O7A S4A 1.366(12) . ?
O8A S4A 1.493(14) . ?
O8A F23A 1.52(3) . ?
O8A C62A 1.82(3) . ?
S4A C62A 1.789(14) . ?
C62A F25A 1.278(14) . ?
C62A F24A 1.310(15) . ?
C62A F23A 1.328(15) . ?

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
N1 C1 C2 123.1(5) . . ?
N1 C1 C20 116.1(4) . . ?
C2 C1 C20 120.7(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C6 125.2(5) . . ?
C3 C4 C5 117.1(5) . . ?
C6 C4 C5 117.6(5) . . ?
N2 C5 N1 116.2(4) . . ?
N2 C5 C4 121.4(5) . . ?
N1 C5 C4 122.2(5) . . ?
C7 C6 C4 120.1(5) . . ?
C7 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N2 C8 C7 123.2(6) . . ?
N2 C8 C9 116.3(4) . . ?
C7 C8 C9 120.5(5) . . ?
F1 C9 C15 106.5(4) . . ?
F1 C9 C8 107.5(4) . . ?
C15 C9 C8 112.9(4) . . ?
F1 C9 C10 106.3(4) . . ?
C15 C9 C10 112.6(5) . . ?
C8 C9 C10 110.7(4) . . ?
N3 C10 C11 121.8(5) . . ?
N3 C10 C9 117.2(4) . . ?
C11 C10 C9 121.0(5) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N3 C14 C13 122.5(5) . . ?
N3 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N4 C15 C16 123.2(5) . . ?
N4 C15 C9 113.8(4) . . ?
C16 C15 C9 123.0(5) . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N4 C19 C18 122.0(5) . . ?
N4 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
F2 C20 C26 107.9(4) . . ?
F2 C20 C1 107.3(4) . . ?
C26 C20 C1 112.1(4) . . ?
F2 C20 C21 106.3(4) . . ?
C26 C20 C21 111.8(4) . . ?
C1 C20 C21 111.1(4) . . ?
N5 C21 C22 122.3(4) . . ?
N5 C21 C20 117.9(4) . . ?
C22 C21 C20 119.8(4) . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 118.0(5) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
N5 C25 C24 122.9(4) . . ?
N5 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N6 C26 C27 123.5(5) . . ?
N6 C26 C20 115.1(4) . . ?
C27 C26 C20 121.3(5) . . ?
C28 C27 C26 116.9(6) . . ?
C28 C27 H27 121.5 . . ?
C26 C27 H27 121.5 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N6 C30 C29 122.0(6) . . ?
N6 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 P1 143.1(4) . . ?
C32 C31 Cu2 131.3(3) . . ?
P1 C31 Cu2 73.44(18) . . ?
C32 C31 Cu1 132.1(3) . . ?
P1 C31 Cu1 73.60(17) . . ?
Cu2 C31 Cu1 76.95(15) . . ?
C31 C32 C35 109.7(4) . . ?
C31 C32 C34 113.9(4) . . ?
C35 C32 C34 109.8(4) . . ?
C31 C32 C33 106.9(4) . . ?
C35 C32 C33 109.5(5) . . ?
C34 C32 C33 106.9(4) . . ?
C36 C33 C32 110.4(5) . . ?
C36 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C36 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C32 C34 C38 110.6(4) . . ?
C32 C34 H34A 109.5 . . ?
C38 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C38 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C32 C35 C40 109.2(5) . . ?
C32 C35 H35A 109.8 . . ?
C40 C35 H35A 109.8 . . ?
C32 C35 H35B 109.8 . . ?
C40 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C41 C36 C37 110.2(7) . . ?
C41 C36 C33 107.3(6) . . ?
C37 C36 C33 110.4(6) . . ?
C41 C36 H36 109.6 . . ?
C37 C36 H36 109.6 . . ?
C33 C36 H36 109.6 . . ?
C36 C37 C38 110.5(6) . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 112.4(6) . . ?
C39 C38 C34 108.5(5) . . ?
C37 C38 C34 108.1(5) . . ?
C39 C38 H38 109.3 . . ?
C37 C38 H38 109.3 . . ?
C34 C38 H38 109.3 . . ?
C38 C39 C40 109.4(6) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C35 109.0(7) . . ?
C41 C40 C39 110.4(6) . . ?
C35 C40 C39 105.8(7) . . ?
C41 C40 H40 110.5 . . ?
C35 C40 H40 110.5 . . ?
C39 C40 H40 110.5 . . ?
C36 C41 C40 111.9(6) . . ?
C36 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C36 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
F10 C50 F12 110.7(7) . . ?
F10 C50 F11 111.2(6) . . ?
F12 C50 F11 106.0(6) . . ?
F10 C50 S1 113.7(5) . . ?
F12 C50 S1 108.9(5) . . ?
F11 C50 S1 105.9(5) . . ?
F14 C51 F15 108.9(5) . . ?
F14 C51 F13 107.4(4) . . ?
F15 C51 F13 106.7(5) . . ?
F14 C51 S2 113.4(4) . . ?
F15 C51 S2 112.3(4) . . ?
F13 C51 S2 107.7(4) . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Cu2 115.9(3) . . ?
C5 N1 Cu2 125.6(3) . . ?
C8 N2 C5 118.7(4) . . ?
C8 N2 Cu1 116.1(4) . . ?
C5 N2 Cu1 124.9(3) . . ?
C10 N3 C14 117.5(4) . . ?
C10 N3 Cu1 116.5(3) . . ?
C14 N3 Cu1 125.8(3) . . ?
C19 N4 C15 118.4(4) . . ?
C19 N4 Cu1 124.0(3) . . ?
C15 N4 Cu1 117.4(3) . . ?
C25 N5 C21 118.2(4) . . ?
C25 N5 Cu2 125.8(3) . . ?
C21 N5 Cu2 115.9(3) . . ?
C26 N6 C30 118.1(5) . . ?
C26 N6 Cu2 116.8(3) . . ?
C30 N6 Cu2 125.1(4) . . ?
S1 N10 S2 123.3(3) . . ?
S4A N11 S3 143.4(9) . . ?
S4 N11 S3 143.4(9) . . ?
S4 N11 O8 48.4(5) . . ?
S3 N11 O8 135.5(11) . . ?
O1 S1 O2 118.0(3) . . ?
O1 S1 N10 117.8(3) . . ?
O2 S1 N10 107.9(3) . . ?
O1 S1 C50 103.1(3) . . ?
O2 S1 C50 104.4(3) . . ?
N10 S1 C50 103.5(3) . . ?
O3 S2 O4 119.6(3) . . ?
O3 S2 N10 115.8(2) . . ?
O4 S2 N10 108.4(3) . . ?
O3 S2 C51 103.7(2) . . ?
O4 S2 C51 104.3(3) . . ?
N10 S2 C51 102.8(3) . . ?
N3 Cu1 N2 85.81(16) . . ?
N3 Cu1 C31 123.97(17) . . ?
N2 Cu1 C31 135.80(17) . . ?
N3 Cu1 N4 91.34(15) . . ?
N2 Cu1 N4 88.77(15) . . ?
C31 Cu1 N4 118.70(16) . . ?
N3 Cu1 P1 167.41(12) . . ?
N2 Cu1 P1 104.96(12) . . ?
C31 Cu1 P1 43.49(12) . . ?
N4 Cu1 P1 95.33(11) . . ?
N3 Cu1 Cu2 121.14(11) . . ?
N2 Cu1 Cu2 86.15(12) . . ?
C31 Cu1 Cu2 51.44(12) . . ?
N4 Cu1 Cu2 146.55(11) . . ?
P1 Cu1 Cu2 54.57(4) . . ?
N5 Cu2 N1 86.58(15) . . ?
N5 Cu2 C31 124.20(16) . . ?
N1 Cu2 C31 135.00(17) . . ?
N5 Cu2 N6 89.47(16) . . ?
N1 Cu2 N6 91.19(16) . . ?
C31 Cu2 N6 117.97(17) . . ?
N5 Cu2 P1 167.81(11) . . ?
N1 Cu2 P1 103.72(11) . . ?
C31 Cu2 P1 43.64(12) . . ?
N6 Cu2 P1 96.71(13) . . ?
N5 Cu2 Cu1 120.78(11) . . ?
N1 Cu2 Cu1 85.45(12) . . ?
C31 Cu2 Cu1 51.62(12) . . ?
N6 Cu2 Cu1 149.19(13) . . ?
P1 Cu2 Cu1 54.85(4) . . ?
C31 P1 Cu2 62.92(16) . . ?
C31 P1 Cu1 62.91(16) . . ?
Cu2 P1 Cu1 70.57(4) . . ?
O6 S3 O5 116.7(4) . . ?
O6 S3 N11 115.0(8) . . ?
O5 S3 N11 115.5(7) . . ?
O6 S3 C60 104.4(4) . . ?
O5 S3 C60 104.3(4) . . ?
N11 S3 C60 97.4(5) . . ?
F22 C60 F21 110.9(7) . . ?
F22 C60 F20 105.9(7) . . ?
F21 C60 F20 107.7(6) . . ?
F22 C60 S3 110.1(6) . . ?
F21 C60 S3 111.3(6) . . ?
F20 C60 S3 110.7(5) . . ?
O7 S4 N11 124.7(8) . . ?
O7 S4 O8 113.0(10) . . ?
N11 S4 O8 80.5(10) . . ?
O7 S4 C62 109.5(8) . . ?
N11 S4 C62 124.0(7) . . ?
O8 S4 C62 91.6(9) . . ?
O7 S4 F24 114.9(8) . . ?
N11 S4 F24 103.9(7) . . ?
O8 S4 F24 115.6(9) . . ?
C62 S4 F24 32.8(6) . . ?
S4 O8 N11 51.0(7) . . ?
F23 C62 F25 114.0(16) . . ?
F23 C62 F24 121.2(17) . . ?
F25 C62 F24 106.7(17) . . ?
F23 C62 S4 107.9(11) . . ?
F25 C62 S4 106.6(11) . . ?
F24 C62 S4 98.5(12) . . ?
C62 F24 S4 48.7(8) . . ?
S4A O8A F23A 101.9(15) . . ?
S4A O8A C62A 64.5(9) . . ?
F23A O8A C62A 45.8(9) . . ?
O7A S4A N11 97.0(12) . . ?
O7A S4A O8A 118.1(14) . . ?
N11 S4A O8A 114.1(12) . . ?
O7A S4A C62A 153.7(13) . . ?
N11 S4A C62A 104.3(8) . . ?
O8A S4A C62A 66.6(12) . . ?
F25A C62A F24A 111.8(13) . . ?
F25A C62A F23A 111.4(13) . . ?
F24A C62A F23A 109.8(13) . . ?
F25A C62A S4A 114.6(10) . . ?
F24A C62A S4A 112.2(11) . . ?
F23A C62A S4A 96.0(9) . . ?
F25A C62A O8A 148.6(14) . . ?
F24A C62A O8A 99.6(13) . . ?
F23A C62A O8A 55.0(10) . . ?
S4A C62A O8A 48.9(7) . . ?
C62A F23A O8A 79.2(11) . . ?

_refine_diff_density_max         1.698
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.132



