# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_3986
_database_code_depnum_ccdc_archive 'CCDC 1558486'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H42 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         1001.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   12.2512(10)
_cell_length_b                   18.0542(15)
_cell_length_c                   20.8644(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.610(7)
_cell_angle_gamma                90.00
_cell_volume                     4584.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    7944
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      29.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26421
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8966
_reflns_number_gt                7630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0132P)²+40.1007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8966
_refine_ls_number_parameters     681
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.047
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25452(5) 0.77338(3) 0.10225(3) 0.01744(14) Uani 1 1 d . . .
P1 P 0.15794(10) 0.67499(7) 0.05910(6) 0.0177(3) Uani 1 1 d . . .
P2 P 0.42334(10) 0.74871(7) 0.15249(6) 0.0203(3) Uani 1 1 d . . .
S1 S -0.01195(15) 0.67867(10) 0.38581(8) 0.0495(5) Uani 1 1 d U . .
N4 N 0.0262(4) 1.1009(2) 0.0553(2) 0.0238(9) Uani 1 1 d . . .
C6 C 0.1654(4) 0.9211(3) 0.0821(2) 0.0184(10) Uani 1 1 d . . .
N2 N 0.2359(3) 0.8742(2) 0.05626(18) 0.0178(8) Uani 1 1 d . . .
F1 F 0.1748(3) 0.6382(2) 0.45071(19) 0.0510(10) Uani 1 1 d U . .
N1 N 0.1578(3) 0.8298(2) 0.16480(18) 0.0176(8) Uani 1 1 d . . .
C5 C 0.1231(4) 0.8964(3) 0.1411(2) 0.0171(10) Uani 1 1 d . . .
N3 N -0.0583(4) 1.0541(2) 0.1691(2) 0.0252(10) Uani 1 1 d . . .
C13 C -0.0440(5) 1.1407(3) 0.0841(3) 0.0283(12) Uani 1 1 d . . .
H13 H -0.0672 1.1871 0.0659 0.034 Uiso 1 1 calc R . .
C39 C 0.4033(4) 0.7351(3) 0.2372(2) 0.0200(10) Uani 1 1 d . . .
C12 C 0.0573(4) 1.0360(3) 0.0842(2) 0.0203(10) Uani 1 1 d . . .
C9 C 0.2541(4) 0.9649(3) -0.0259(2) 0.0241(11) Uani 1 1 d . . .
H9 H 0.2869 0.9789 -0.0632 0.029 Uiso 1 1 calc R . .
C11 C 0.0154(4) 1.0122(3) 0.1408(2) 0.0185(10) Uani 1 1 d . . .
C27 C 0.1809(4) 0.6446(3) -0.0222(2) 0.0195(10) Uani 1 1 d . . .
C4 C 0.0496(4) 0.9413(3) 0.1701(2) 0.0191(10) Uani 1 1 d . . .
C19 C -0.1505(4) 0.7654(3) 0.0400(2) 0.0254(11) Uani 1 1 d . . .
H19 H -0.1804 0.8138 0.0412 0.031 Uiso 1 1 calc R . .
C7 C 0.1349(4) 0.9896(3) 0.0545(2) 0.0197(10) Uani 1 1 d . . .
C14 C -0.0862(5) 1.1173(3) 0.1409(3) 0.0285(12) Uani 1 1 d . . .
H14 H -0.1367 1.1485 0.1594 0.034 Uiso 1 1 calc R . .
C3 C 0.0129(4) 0.9156(3) 0.2271(2) 0.0227(11) Uani 1 1 d . . .
H3 H -0.0359 0.9449 0.2487 0.027 Uiso 1 1 calc R . .
C22 C 0.2564(5) 0.5391(3) 0.1000(3) 0.0321(13) Uani 1 1 d . . .
H22 H 0.2980 0.5438 0.0646 0.038 Uiso 1 1 calc R . .
C21 C 0.1779(4) 0.5912(3) 0.1092(2) 0.0210(10) Uani 1 1 d . . .
C18 C -0.2200(4) 0.7049(3) 0.0287(2) 0.0252(11) Uani 1 1 d . . .
H18 H -0.2973 0.7116 0.0212 0.030 Uiso 1 1 calc R . .
C32 C 0.1396(5) 0.5788(3) -0.0489(3) 0.0345(14) Uani 1 1 d . . .
H32 H 0.1052 0.5447 -0.0230 0.041 Uiso 1 1 calc R . .
C1 C 0.1197(4) 0.8059(3) 0.2188(2) 0.0211(10) Uani 1 1 d . . .
H1 H 0.1424 0.7587 0.2354 0.025 Uiso 1 1 calc R . .
C20 C -0.0376(4) 0.7554(3) 0.0495(2) 0.0206(10) Uani 1 1 d . . .
H20 H 0.0092 0.7974 0.0558 0.025 Uiso 1 1 calc R . .
C33 C 0.4876(4) 0.6643(3) 0.1263(2) 0.0249(11) Uani 1 1 d . . .
C10 C 0.2802(4) 0.8965(3) 0.0038(2) 0.0213(10) Uani 1 1 d . . .
H10 H 0.3311 0.8649 -0.0138 0.026 Uiso 1 1 calc R . .
C15 C 0.0079(4) 0.6856(3) 0.0498(2) 0.0209(10) Uani 1 1 d . . .
C42 C 0.3281(5) 0.7264(4) 0.3577(3) 0.0371(14) Uani 1 1 d . . .
H42 H 0.3001 0.7241 0.3983 0.045 Uiso 1 1 calc R . .
C2 C 0.0475(4) 0.8478(3) 0.2518(2) 0.0251(11) Uani 1 1 d . . .
H2 H 0.0230 0.8298 0.2904 0.030 Uiso 1 1 calc R . .
C45 C 0.5345(4) 0.8169(3) 0.1566(2) 0.0276(12) Uani 1 1 d . . .
C26 C 0.1190(5) 0.5833(3) 0.1618(3) 0.0369(14) Uani 1 1 d . . .
H26 H 0.0653 0.6191 0.1696 0.044 Uiso 1 1 calc R . .
C8 C 0.1819(4) 1.0111(3) -0.0013(2) 0.0224(11) Uani 1 1 d . . .
H8 H 0.1634 1.0574 -0.0214 0.027 Uiso 1 1 calc R . .
C44 C 0.4314(5) 0.7899(3) 0.2832(2) 0.0275(12) Uani 1 1 d . . .
H44 H 0.4761 0.8304 0.2732 0.033 Uiso 1 1 calc R . .
C23 C 0.2755(5) 0.4797(4) 0.1420(3) 0.0393(15) Uani 1 1 d . . .
H23 H 0.3303 0.4441 0.1354 0.047 Uiso 1 1 calc R . .
C24 C 0.2153(5) 0.4724(3) 0.1930(3) 0.0356(14) Uani 1 1 d . . .
H24 H 0.2276 0.4313 0.2214 0.043 Uiso 1 1 calc R . .
C40 C 0.3402(4) 0.6748(3) 0.2528(2) 0.0248(11) Uani 1 1 d . . .
H40 H 0.3230 0.6365 0.2220 0.030 Uiso 1 1 calc R . .
C43 C 0.3939(5) 0.7855(3) 0.3440(3) 0.0374(15) Uani 1 1 d . . .
H43 H 0.4133 0.8226 0.3755 0.045 Uiso 1 1 calc R . .
C38 C 0.5386(4) 0.6112(3) 0.1684(3) 0.0313(13) Uani 1 1 d . . .
H38 H 0.5395 0.6170 0.2137 0.038 Uiso 1 1 calc R . .
C28 C 0.2365(5) 0.6912(3) -0.0600(3) 0.0282(12) Uani 1 1 d . . .
H28 H 0.2689 0.7354 -0.0419 0.034 Uiso 1 1 calc R . .
C41 C 0.3028(5) 0.6706(3) 0.3127(3) 0.0331(13) Uani 1 1 d . . .
H41 H 0.2597 0.6294 0.3231 0.040 Uiso 1 1 calc R . .
C50 C 0.5088(5) 0.8914(4) 0.1532(3) 0.0444(17) Uani 1 1 d . . .
H50 H 0.4340 0.9062 0.1459 0.053 Uiso 1 1 calc R . .
C30 C 0.2005(5) 0.6098(3) -0.1511(3) 0.0331(13) Uani 1 1 d . . .
H30 H 0.2059 0.5984 -0.1950 0.040 Uiso 1 1 calc R . .
C34 C 0.4861(4) 0.6546(3) 0.0593(3) 0.0298(12) Uani 1 1 d . . .
H34 H 0.4508 0.6901 0.0304 0.036 Uiso 1 1 calc R . .
C31 C 0.1475(6) 0.5621(4) -0.1131(3) 0.0412(16) Uani 1 1 d . . .
H31 H 0.1163 0.5175 -0.1311 0.049 Uiso 1 1 calc R . .
C16 C -0.0626(5) 0.6249(3) 0.0391(4) 0.0412(16) Uani 1 1 d . . .
H16 H -0.0331 0.5762 0.0390 0.049 Uiso 1 1 calc R . .
O1 O -0.1172(7) 0.6251(5) 0.3673(4) 0.0330(19) Uani 0.567(5) 1 d PU A 1
C46 C 0.6440(5) 0.7968(5) 0.1660(3) 0.0505(19) Uani 1 1 d . . .
H46 H 0.6623 0.7457 0.1668 0.061 Uiso 1 1 calc R . .
F2 F 0.1053(5) 0.5566(4) 0.3834(4) 0.0477(18) Uani 0.567(5) 1 d PU A 1
O2 O -0.0299(8) 0.7213(5) 0.4443(5) 0.058(3) Uani 0.567(5) 1 d PU A 1
F3 F 0.0332(8) 0.5665(6) 0.4733(4) 0.053(2) Uani 0.567(5) 1 d PU A 1
C36 C 0.5866(5) 0.5401(4) 0.0776(3) 0.0402(15) Uani 1 1 d . . .
H36 H 0.6196 0.4975 0.0613 0.048 Uiso 1 1 calc R . .
C25 C 0.1383(5) 0.5234(4) 0.2031(3) 0.0399(15) Uani 1 1 d . . .
H25 H 0.0971 0.5182 0.2387 0.048 Uiso 1 1 calc R . .
C29 C 0.2451(5) 0.6738(3) -0.1244(3) 0.0355(14) Uani 1 1 d . . .
H29 H 0.2824 0.7066 -0.1500 0.043 Uiso 1 1 calc R . .
C17 C -0.1748(5) 0.6352(3) 0.0287(4) 0.0430(16) Uani 1 1 d . . .
H17 H -0.2217 0.5934 0.0213 0.052 Uiso 1 1 calc R . .
C47 C 0.7273(6) 0.8479(5) 0.1742(3) 0.059(2) Uani 1 1 d . . .
H47 H 0.8018 0.8324 0.1822 0.070 Uiso 1 1 calc R . .
C48 C 0.7009(6) 0.9220(5) 0.1707(3) 0.061(2) Uani 1 1 d . . .
H48 H 0.7580 0.9579 0.1752 0.073 Uiso 1 1 calc R . .
O3 O 0.0321(8) 0.7062(5) 0.3383(4) 0.046(2) Uani 0.567(5) 1 d PU A 1
C35 C 0.5367(5) 0.5927(4) 0.0354(3) 0.0369(15) Uani 1 1 d . . .
H35 H 0.5369 0.5866 -0.0098 0.044 Uiso 1 1 calc R . .
C51 C 0.0793(11) 0.6051(8) 0.4277(6) 0.030(2) Uani 0.567(5) 1 d PU A 1
C37 C 0.5880(5) 0.5500(4) 0.1436(3) 0.0406(15) Uani 1 1 d . . .
H37 H 0.6234 0.5144 0.1724 0.049 Uiso 1 1 calc R . .
C49 C 0.5909(6) 0.9453(5) 0.1605(4) 0.070(3) Uani 1 1 d . . .
H49 H 0.5728 0.9965 0.1585 0.084 Uiso 1 1 calc R . .
C53 C -0.1471(15) 0.5979(9) 0.2234(8) 0.064(5) Uani 0.567(5) 1 d PDU A 1
H53A H -0.1955 0.5811 0.1856 0.097 Uiso 0.567(5) 1 calc PR A 1
H53B H -0.1865 0.5956 0.2617 0.097 Uiso 0.567(5) 1 calc PR A 1
H53C H -0.0821 0.5659 0.2298 0.097 Uiso 0.567(5) 1 calc PR A 1
O8 O -0.2281(8) 0.6330(7) 0.2632(5) 0.050(3) Uani 0.433(5) 1 d PU A 2
H8A H -0.2484 0.6764 0.2703 0.074 Uiso 0.433(5) 1 calc PR A 2
O7 O -0.1135(18) 0.6728(10) 0.2136(7) 0.192(11) Uani 0.567(5) 1 d PD A 1
H7 H -0.0842 0.6905 0.2486 0.288 Uiso 0.567(5) 1 calc PR A 1
F4 F 0.0487(8) 0.6524(7) 0.5012(4) 0.068(3) Uani 0.433(5) 1 d PU A 2
C52 C 0.0717(16) 0.6326(11) 0.4470(10) 0.043(3) Uani 0.433(5) 1 d PU A 2
F5 F 0.0498(13) 0.5597(8) 0.4388(8) 0.081(5) Uani 0.433(5) 1 d PU A 2
O4 O 0.0412(10) 0.6591(10) 0.3227(5) 0.058(4) Uani 0.433(5) 1 d PU A 2
O5 O -0.1154(8) 0.6640(8) 0.3821(5) 0.040(3) Uani 0.433(5) 1 d PU A 2
O6 O 0.0284(10) 0.7608(6) 0.3990(6) 0.055(3) Uani 0.433(5) 1 d PU A 2
C54 C -0.1667(14) 0.6330(16) 0.2095(10) 0.041(3) Uani 0.433(5) 1 d PU A 2
H54A H -0.2171 0.6298 0.1695 0.061 Uiso 0.433(5) 1 calc PR A 2
H54B H -0.1169 0.5903 0.2124 0.061 Uiso 0.433(5) 1 calc PR A 2
H54C H -0.1239 0.6788 0.2094 0.061 Uiso 0.433(5) 1 calc PR 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
Cu1 N2 2.057(4) . ?
Cu1 N1 2.122(4) . ?
Cu1 P2 2.2529(14) . ?
Cu1 P1 2.2629(14) . ?
P1 C15 1.836(5) . ?
P1 C27 1.836(5) . ?
P1 C21 1.839(5) . ?
P2 C33 1.827(6) . ?
P2 C39 1.829(5) . ?
P2 C45 1.831(5) . ?
S1 O3 1.283(8) . ?
S1 O5 1.288(11) . ?
S1 O2 1.479(8) . ?
S1 O4 1.575(12) . ?
S1 O6 1.577(12) . ?
S1 O1 1.622(9) . ?
S1 C52 1.752(18) . ?
S1 C51 1.885(13) . ?
N4 C13 1.318(7) . ?
N4 C12 1.352(6) . ?
C6 N2 1.365(6) . ?
C6 C7 1.397(7) . ?
C6 C5 1.459(6) . ?
N2 C10 1.338(6) . ?
F1 C52 1.26(2) . ?
F1 C51 1.352(15) . ?
N1 C1 1.339(6) . ?
N1 C5 1.350(6) . ?
C5 C4 1.400(7) . ?
N3 C14 1.311(7) . ?
N3 C11 1.363(6) . ?
C13 C14 1.411(8) . ?
C13 H13 0.9500 . ?
C39 C40 1.395(7) . ?
C39 C44 1.393(7) . ?
C12 C11 1.407(7) . ?
C12 C7 1.458(7) . ?
C9 C8 1.360(7) . ?
C9 C10 1.402(7) . ?
C9 H9 0.9500 . ?
C11 C4 1.460(7) . ?
C27 C32 1.383(7) . ?
C27 C28 1.384(7) . ?
C4 C3 1.399(7) . ?
C19 C18 1.388(7) . ?
C19 C20 1.387(7) . ?
C19 H19 0.9500 . ?
C7 C8 1.411(7) . ?
C14 H14 0.9500 . ?
C3 C2 1.375(7) . ?
C3 H3 0.9500 . ?
C22 C21 1.374(7) . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C21 C26 1.390(8) . ?
C18 C17 1.375(8) . ?
C18 H18 0.9500 . ?
C32 C31 1.387(8) . ?
C32 H32 0.9500 . ?
C1 C2 1.403(7) . ?
C1 H1 0.9500 . ?
C20 C15 1.378(7) . ?
C20 H20 0.9500 . ?
C33 C38 1.398(8) . ?
C33 C34 1.407(7) . ?
C10 H10 0.9500 . ?
C15 C16 1.397(7) . ?
C42 C41 1.388(9) . ?
C42 C43 1.387(9) . ?
C42 H42 0.9500 . ?
C2 H2 0.9500 . ?
C45 C50 1.380(9) . ?
C45 C46 1.382(8) . ?
C26 C25 1.385(8) . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C44 C43 1.401(7) . ?
C44 H44 0.9500 . ?
C23 C24 1.370(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.353(9) . ?
C24 H24 0.9500 . ?
C40 C41 1.383(7) . ?
C40 H40 0.9500 . ?
C43 H43 0.9500 . ?
C38 C37 1.387(8) . ?
C38 H38 0.9500 . ?
C28 C29 1.397(8) . ?
C28 H28 0.9500 . ?
C41 H41 0.9500 . ?
C50 C49 1.395(9) . ?
C50 H50 0.9500 . ?
C30 C29 1.368(8) . ?
C30 C31 1.383(8) . ?
C30 H30 0.9500 . ?
C34 C35 1.397(8) . ?
C34 H34 0.9500 . ?
C31 H31 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C46 C47 1.371(10) . ?
C46 H46 0.9500 . ?
F2 C51 1.339(15) . ?
F3 C51 1.354(16) . ?
C36 C37 1.388(9) . ?
C36 C35 1.387(9) . ?
C36 H36 0.9500 . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C17 H17 0.9500 . ?
C47 C48 1.376(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(11) . ?
C48 H48 0.9500 . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C49 H49 0.9500 . ?
C53 O7 1.436(16) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O8 C54 1.42(2) . ?
O8 H8A 0.8400 . ?
O7 H7 0.8400 . ?
F4 C52 1.25(2) . ?
C52 F5 1.35(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 79.77(15) . . ?
N2 Cu1 P2 116.02(12) . . ?
N1 Cu1 P2 110.89(11) . . ?
N2 Cu1 P1 118.93(11) . . ?
N1 Cu1 P1 108.54(11) . . ?
P2 Cu1 P1 116.10(5) . . ?
C15 P1 C27 101.0(2) . . ?
C15 P1 C21 102.2(2) . . ?
C27 P1 C21 104.7(2) . . ?
C15 P1 Cu1 115.57(17) . . ?
C27 P1 Cu1 118.27(17) . . ?
C21 P1 Cu1 112.99(16) . . ?
C33 P2 C39 106.7(2) . . ?
C33 P2 C45 103.4(3) . . ?
C39 P2 C45 103.1(2) . . ?
C33 P2 Cu1 115.44(16) . . ?
C39 P2 Cu1 104.97(16) . . ?
C45 P2 Cu1 121.77(19) . . ?
O3 S1 O5 122.1(6) . . ?
O3 S1 O2 123.5(6) . . ?
O5 S1 O2 85.3(7) . . ?
O3 S1 O4 35.8(6) . . ?
O5 S1 O4 113.7(7) . . ?
O2 S1 O4 157.0(7) . . ?
O3 S1 O6 67.6(6) . . ?
O5 S1 O6 119.3(8) . . ?
O2 S1 O6 56.0(5) . . ?
O4 S1 O6 101.8(8) . . ?
O3 S1 O1 116.1(5) . . ?
O5 S1 O1 27.6(6) . . ?
O2 S1 O1 108.4(5) . . ?
O4 S1 O1 93.5(6) . . ?
O6 S1 O1 145.7(5) . . ?
O3 S1 C52 119.0(8) . . ?
O5 S1 C52 115.8(8) . . ?
O2 S1 C52 77.0(8) . . ?
O4 S1 C52 103.9(8) . . ?
O6 S1 C52 100.0(8) . . ?
O1 S1 C52 105.8(7) . . ?
O3 S1 C51 110.6(6) . . ?
O5 S1 C51 114.2(7) . . ?
O2 S1 C51 96.9(5) . . ?
O4 S1 C51 87.1(6) . . ?
O6 S1 C51 115.1(6) . . ?
O1 S1 C51 95.9(6) . . ?
C52 S1 C51 20.3(6) . . ?
C13 N4 C12 115.7(5) . . ?
N2 C6 C7 122.5(4) . . ?
N2 C6 C5 116.5(4) . . ?
C7 C6 C5 121.0(4) . . ?
C10 N2 C6 118.1(4) . . ?
C10 N2 Cu1 127.9(3) . . ?
C6 N2 Cu1 114.0(3) . . ?
C52 F1 C51 28.7(9) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Cu1 129.5(3) . . ?
C5 N1 Cu1 112.1(3) . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 C6 117.0(4) . . ?
C4 C5 C6 119.8(4) . . ?
C14 N3 C11 116.1(5) . . ?
N4 C13 C14 122.8(5) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C40 C39 C44 119.6(4) . . ?
C40 C39 P2 117.9(4) . . ?
C44 C39 P2 121.3(4) . . ?
N4 C12 C11 121.8(5) . . ?
N4 C12 C7 118.2(4) . . ?
C11 C12 C7 120.0(4) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N3 C11 C12 121.2(4) . . ?
N3 C11 C4 118.5(4) . . ?
C12 C11 C4 120.3(4) . . ?
C32 C27 C28 118.3(5) . . ?
C32 C27 P1 122.7(4) . . ?
C28 C27 P1 118.8(4) . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C11 119.7(4) . . ?
C3 C4 C11 122.8(5) . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C6 C7 C8 118.0(5) . . ?
C6 C7 C12 119.3(4) . . ?
C8 C7 C12 122.8(4) . . ?
N3 C14 C13 122.3(5) . . ?
N3 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C21 C26 118.3(5) . . ?
C22 C21 P1 122.3(4) . . ?
C26 C21 P1 119.1(4) . . ?
C17 C18 C19 118.7(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C27 C32 C31 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C15 C20 C19 121.1(5) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C38 C33 C34 119.4(5) . . ?
C38 C33 P2 124.1(4) . . ?
C34 C33 P2 116.4(4) . . ?
N2 C10 C9 122.3(5) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C20 C15 C16 118.3(5) . . ?
C20 C15 P1 119.7(4) . . ?
C16 C15 P1 121.9(4) . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C50 C45 C46 118.3(6) . . ?
C50 C45 P2 119.3(4) . . ?
C46 C45 P2 122.3(5) . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C39 C44 C43 120.1(5) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C43 C44 119.3(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C37 C38 C33 119.7(5) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C45 C50 C49 121.1(7) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C29 C30 C31 119.0(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C47 C46 C45 122.5(8) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C46 C47 C48 118.7(7) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
C47 C48 C49 121.0(7) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
F2 C51 F3 107.5(12) . . ?
F2 C51 F1 105.6(9) . . ?
F3 C51 F1 113.1(9) . . ?
F2 C51 S1 108.4(8) . . ?
F3 C51 S1 114.6(9) . . ?
F1 C51 S1 107.2(9) . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C50 C49 C48 118.3(8) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C54 O8 H8A 109.5 . . ?
F1 C52 F4 104.5(15) . . ?
F1 C52 F5 105.6(16) . . ?
F4 C52 F5 109.3(17) . . ?
F1 C52 S1 120.3(14) . . ?
F4 C52 S1 110.5(14) . . ?
F5 C52 S1 106.2(13) . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 P1 C15 -59.0(2) . . . . ?
N1 Cu1 P1 C15 29.3(2) . . . . ?
P2 Cu1 P1 C15 155.00(18) . . . . ?
N2 Cu1 P1 C27 60.9(2) . . . . ?
N1 Cu1 P1 C27 149.2(2) . . . . ?
P2 Cu1 P1 C27 -85.10(18) . . . . ?
N2 Cu1 P1 C21 -176.3(2) . . . . ?
N1 Cu1 P1 C21 -87.9(2) . . . . ?
P2 Cu1 P1 C21 37.72(19) . . . . ?
N2 Cu1 P2 C33 -122.7(2) . . . . ?
N1 Cu1 P2 C33 148.8(2) . . . . ?
P1 Cu1 P2 C33 24.3(2) . . . . ?
N2 Cu1 P2 C39 120.2(2) . . . . ?
N1 Cu1 P2 C39 31.6(2) . . . . ?
P1 Cu1 P2 C39 -92.86(18) . . . . ?
N2 Cu1 P2 C45 3.9(2) . . . . ?
N1 Cu1 P2 C45 -84.7(2) . . . . ?
P1 Cu1 P2 C45 150.9(2) . . . . ?
C7 C6 N2 C10 2.7(7) . . . . ?
C5 C6 N2 C10 -177.0(4) . . . . ?
C7 C6 N2 Cu1 -174.6(3) . . . . ?
C5 C6 N2 Cu1 5.7(5) . . . . ?
N1 Cu1 N2 C10 176.3(4) . . . . ?
P2 Cu1 N2 C10 67.9(4) . . . . ?
P1 Cu1 N2 C10 -78.1(4) . . . . ?
N1 Cu1 N2 C6 -6.8(3) . . . . ?
P2 Cu1 N2 C6 -115.1(3) . . . . ?
P1 Cu1 N2 C6 98.9(3) . . . . ?
N2 Cu1 N1 C1 179.8(4) . . . . ?
P2 Cu1 N1 C1 -66.1(4) . . . . ?
P1 Cu1 N1 C1 62.5(4) . . . . ?
N2 Cu1 N1 C5 6.9(3) . . . . ?
P2 Cu1 N1 C5 121.0(3) . . . . ?
P1 Cu1 N1 C5 -110.4(3) . . . . ?
C1 N1 C5 C4 -0.1(7) . . . . ?
Cu1 N1 C5 C4 173.7(4) . . . . ?
C1 N1 C5 C6 -179.8(4) . . . . ?
Cu1 N1 C5 C6 -6.0(5) . . . . ?
N2 C6 C5 N1 0.3(6) . . . . ?
C7 C6 C5 N1 -179.4(4) . . . . ?
N2 C6 C5 C4 -179.4(4) . . . . ?
C7 C6 C5 C4 0.9(7) . . . . ?
C12 N4 C13 C14 -1.0(7) . . . . ?
C33 P2 C39 C40 -58.1(4) . . . . ?
C45 P2 C39 C40 -166.6(4) . . . . ?
Cu1 P2 C39 C40 64.9(4) . . . . ?
C33 P2 C39 C44 134.0(4) . . . . ?
C45 P2 C39 C44 25.4(5) . . . . ?
Cu1 P2 C39 C44 -103.1(4) . . . . ?
C13 N4 C12 C11 1.1(7) . . . . ?
C13 N4 C12 C7 -180.0(4) . . . . ?
C14 N3 C11 C12 -0.7(7) . . . . ?
C14 N3 C11 C4 179.9(4) . . . . ?
N4 C12 C11 N3 -0.3(7) . . . . ?
C7 C12 C11 N3 -179.2(4) . . . . ?
N4 C12 C11 C4 179.1(4) . . . . ?
C7 C12 C11 C4 0.2(7) . . . . ?
C15 P1 C27 C32 -63.1(5) . . . . ?
C21 P1 C27 C32 42.8(5) . . . . ?
Cu1 P1 C27 C32 169.7(4) . . . . ?
C15 P1 C27 C28 113.0(4) . . . . ?
C21 P1 C27 C28 -141.1(4) . . . . ?
Cu1 P1 C27 C28 -14.2(5) . . . . ?
N1 C5 C4 C3 1.3(7) . . . . ?
C6 C5 C4 C3 -179.0(4) . . . . ?
N1 C5 C4 C11 -179.3(4) . . . . ?
C6 C5 C4 C11 0.4(7) . . . . ?
N3 C11 C4 C5 178.4(4) . . . . ?
C12 C11 C4 C5 -1.0(7) . . . . ?
N3 C11 C4 C3 -2.2(7) . . . . ?
C12 C11 C4 C3 178.4(4) . . . . ?
N2 C6 C7 C8 -1.8(7) . . . . ?
C5 C6 C7 C8 177.9(4) . . . . ?
N2 C6 C7 C12 178.6(4) . . . . ?
C5 C6 C7 C12 -1.7(7) . . . . ?
N4 C12 C7 C6 -177.8(4) . . . . ?
C11 C12 C7 C6 1.2(7) . . . . ?
N4 C12 C7 C8 2.7(7) . . . . ?
C11 C12 C7 C8 -178.4(4) . . . . ?
C11 N3 C14 C13 0.8(7) . . . . ?
N4 C13 C14 N3 0.1(8) . . . . ?
C5 C4 C3 C2 -1.3(7) . . . . ?
C11 C4 C3 C2 179.3(5) . . . . ?
C23 C22 C21 C26 0.6(8) . . . . ?
C23 C22 C21 P1 174.6(4) . . . . ?
C15 P1 C21 C22 142.0(4) . . . . ?
C27 P1 C21 C22 37.0(5) . . . . ?
Cu1 P1 C21 C22 -93.1(4) . . . . ?
C15 P1 C21 C26 -44.1(5) . . . . ?
C27 P1 C21 C26 -149.1(4) . . . . ?
Cu1 P1 C21 C26 80.8(4) . . . . ?
C20 C19 C18 C17 1.5(8) . . . . ?
C28 C27 C32 C31 -3.9(9) . . . . ?
P1 C27 C32 C31 172.2(5) . . . . ?
C5 N1 C1 C2 -1.2(7) . . . . ?
Cu1 N1 C1 C2 -173.8(4) . . . . ?
C18 C19 C20 C15 -1.9(8) . . . . ?
C39 P2 C33 C38 -16.5(5) . . . . ?
C45 P2 C33 C38 91.9(5) . . . . ?
Cu1 P2 C33 C38 -132.7(4) . . . . ?
C39 P2 C33 C34 164.8(4) . . . . ?
C45 P2 C33 C34 -86.8(4) . . . . ?
Cu1 P2 C33 C34 48.6(4) . . . . ?
C6 N2 C10 C9 -1.9(7) . . . . ?
Cu1 N2 C10 C9 174.9(4) . . . . ?
C8 C9 C10 N2 0.3(7) . . . . ?
C19 C20 C15 C16 1.2(8) . . . . ?
C19 C20 C15 P1 177.4(4) . . . . ?
C27 P1 C15 C20 -109.1(4) . . . . ?
C21 P1 C15 C20 143.0(4) . . . . ?
Cu1 P1 C15 C20 19.8(5) . . . . ?
C27 P1 C15 C16 67.0(5) . . . . ?
C21 P1 C15 C16 -40.9(5) . . . . ?
Cu1 P1 C15 C16 -164.1(4) . . . . ?
C4 C3 C2 C1 0.1(7) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
C33 P2 C45 C50 158.1(5) . . . . ?
C39 P2 C45 C50 -90.9(5) . . . . ?
Cu1 P2 C45 C50 26.3(5) . . . . ?
C33 P2 C45 C46 -25.1(5) . . . . ?
C39 P2 C45 C46 85.9(5) . . . . ?
Cu1 P2 C45 C46 -156.9(4) . . . . ?
C22 C21 C26 C25 -1.1(9) . . . . ?
P1 C21 C26 C25 -175.3(5) . . . . ?
C10 C9 C8 C7 0.6(7) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C12 C7 C8 C9 179.7(5) . . . . ?
C40 C39 C44 C43 -1.8(8) . . . . ?
P2 C39 C44 C43 165.9(4) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C44 C39 C40 C41 2.1(7) . . . . ?
P2 C39 C40 C41 -166.1(4) . . . . ?
C41 C42 C43 C44 2.4(9) . . . . ?
C39 C44 C43 C42 -0.4(8) . . . . ?
C34 C33 C38 C37 0.6(8) . . . . ?
P2 C33 C38 C37 -178.0(4) . . . . ?
C32 C27 C28 C29 3.3(8) . . . . ?
P1 C27 C28 C29 -173.0(4) . . . . ?
C43 C42 C41 C40 -2.1(8) . . . . ?
C39 C40 C41 C42 -0.1(8) . . . . ?
C46 C45 C50 C49 -1.3(9) . . . . ?
P2 C45 C50 C49 175.7(5) . . . . ?
C38 C33 C34 C35 -0.8(8) . . . . ?
P2 C33 C34 C35 177.9(4) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C27 C32 C31 C30 2.3(10) . . . . ?
C20 C15 C16 C17 -0.1(9) . . . . ?
P1 C15 C16 C17 -176.3(5) . . . . ?
C50 C45 C46 C47 2.2(9) . . . . ?
P2 C45 C46 C47 -174.6(5) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C21 C26 C25 C24 0.6(10) . . . . ?
C31 C30 C29 C28 -0.7(9) . . . . ?
C27 C28 C29 C30 -1.0(9) . . . . ?
C19 C18 C17 C16 -0.4(10) . . . . ?
C15 C16 C17 C18 -0.2(11) . . . . ?
C45 C46 C47 C48 -2.3(11) . . . . ?
C46 C47 C48 C49 1.6(11) . . . . ?
C37 C36 C35 C34 -1.3(9) . . . . ?
C33 C34 C35 C36 1.2(8) . . . . ?
C52 F1 C51 F2 173(3) . . . . ?
C52 F1 C51 F3 -70(2) . . . . ?
C52 F1 C51 S1 57(2) . . . . ?
O3 S1 C51 F2 -51.9(11) . . . . ?
O5 S1 C51 F2 90.4(11) . . . . ?
O2 S1 C51 F2 178.3(9) . . . . ?
O4 S1 C51 F2 -24.3(10) . . . . ?
O6 S1 C51 F2 -126.1(9) . . . . ?
O1 S1 C51 F2 68.9(9) . . . . ?
C52 S1 C51 F2 -170(3) . . . . ?
O3 S1 C51 F3 -172.0(10) . . . . ?
O5 S1 C51 F3 -29.7(14) . . . . ?
O2 S1 C51 F3 58.3(11) . . . . ?
O4 S1 C51 F3 -144.4(12) . . . . ?
O6 S1 C51 F3 113.8(11) . . . . ?
O1 S1 C51 F3 -51.2(11) . . . . ?
C52 S1 C51 F3 70(2) . . . . ?
O3 S1 C51 F1 61.6(9) . . . . ?
O5 S1 C51 F1 -156.1(8) . . . . ?
O2 S1 C51 F1 -68.1(8) . . . . ?
O4 S1 C51 F1 89.2(8) . . . . ?
O6 S1 C51 F1 -12.5(10) . . . . ?
O1 S1 C51 F1 -177.6(7) . . . . ?
C52 S1 C51 F1 -57(3) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C33 C38 C37 C36 -0.8(9) . . . . ?
C45 C50 C49 C48 0.6(11) . . . . ?
C47 C48 C49 C50 -0.7(11) . . . . ?
C51 F1 C52 F4 147(3) . . . . ?
C51 F1 C52 F5 32.1(17) . . . . ?
C51 F1 C52 S1 -88(3) . . . . ?
O3 S1 C52 F1 13.1(19) . . . . ?
O5 S1 C52 F1 173.5(13) . . . . ?
O2 S1 C52 F1 -108.3(16) . . . . ?
O4 S1 C52 F1 48.2(17) . . . . ?
O6 S1 C52 F1 -56.8(17) . . . . ?
O1 S1 C52 F1 146.0(14) . . . . ?
C51 S1 C52 F1 83(3) . . . . ?
O3 S1 C52 F4 135.0(13) . . . . ?
O5 S1 C52 F4 -64.6(17) . . . . ?
O2 S1 C52 F4 13.6(13) . . . . ?
O4 S1 C52 F4 170.1(13) . . . . ?
O6 S1 C52 F4 65.1(15) . . . . ?
O1 S1 C52 F4 -92.1(14) . . . . ?
C51 S1 C52 F4 -155(4) . . . . ?
O3 S1 C52 F5 -106.5(15) . . . . ?
O5 S1 C52 F5 53.9(19) . . . . ?
O2 S1 C52 F5 132.1(17) . . . . ?
O4 S1 C52 F5 -71.5(17) . . . . ?
O6 S1 C52 F5 -176.4(15) . . . . ?
O1 S1 C52 F5 26.3(17) . . . . ?
C51 S1 C52 F5 -36(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.742
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_160406b
_database_code_depnum_ccdc_archive 'CCDC 1912912'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H38 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         889.31

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1390(11)
_cell_length_b                   10.9355(12)
_cell_length_c                   19.6442(18)
_cell_angle_alpha                88.137(2)
_cell_angle_beta                 75.3520(10)
_cell_angle_gamma                83.427(2)
_cell_volume                     2093.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2705
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      22.659

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10709
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7246
_reflns_number_gt                4463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7246
_refine_ls_number_parameters     580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78674(5) 0.63736(4) 0.25763(2) 0.04529(16) Uani 1 1 d . . .
P1 P 0.60380(10) 0.53027(9) 0.27855(5) 0.0421(3) Uani 1 1 d . . .
P2 P 0.86197(10) 0.62705(9) 0.14055(5) 0.0449(3) Uani 1 1 d . . .
S1 S 0.96235(17) 0.15389(14) 0.23028(7) 0.0757(4) Uani 1 1 d . . .
F1 F 1.0504(17) 0.0177(9) 0.1255(7) 0.177(6) Uani 0.639(16) 1 d P A 1
F2 F 0.8762(11) 0.1614(8) 0.1182(4) 0.139(4) Uani 0.639(16) 1 d P A 1
F3 F 0.841(2) -0.0105(15) 0.1782(6) 0.173(7) Uani 0.639(16) 1 d P A 1
F1' F 0.787(3) 0.091(2) 0.1785(13) 0.172(10) Uani 0.361(16) 1 d P A 2
F2' F 0.941(2) -0.0527(17) 0.1845(12) 0.152(8) Uani 0.361(16) 1 d P A 2
F3' F 0.989(2) 0.063(2) 0.0981(8) 0.135(8) Uani 0.361(16) 1 d P A 2
N1 N 0.9287(3) 0.5877(3) 0.31419(14) 0.0419(7) Uani 1 1 d . . .
N2 N 0.7574(3) 0.7930(3) 0.32023(15) 0.0444(8) Uani 1 1 d . . .
N3 N 1.0694(4) 0.7143(3) 0.51609(17) 0.0628(10) Uani 1 1 d . . .
N4 N 0.8688(4) 0.9190(3) 0.53103(17) 0.0617(10) Uani 1 1 d . . .
O1 O 1.0434(7) 0.2446(6) 0.1943(3) 0.120(3) Uani 0.827(13) 1 d P B 1
O2 O 1.0158(12) 0.0652(11) 0.2693(6) 0.160(6) Uani 0.827(13) 1 d P B 1
O3 O 0.8291(8) 0.2038(9) 0.2695(3) 0.141(3) Uani 0.827(13) 1 d P B 1
O1' O 0.945(5) 0.077(5) 0.288(2) 0.106(18) Uani 0.173(13) 1 d P B 2
O2' O 0.898(4) 0.268(3) 0.243(2) 0.120(14) Uani 0.173(13) 1 d P B 2
O3' O 1.109(3) 0.114(3) 0.2038(16) 0.134(16) Uani 0.173(13) 1 d P B 2
O4 O 0.3126(6) 0.2351(6) 0.2387(3) 0.196(2) Uani 1 1 d . . .
H4 H 0.2442 0.2253 0.2253 0.235 Uiso 1 1 calc R . .
C1 C 1.0179(4) 0.4861(4) 0.3084(2) 0.0514(10) Uani 1 1 d . . .
H1 H 1.0223 0.4299 0.2732 0.062 Uiso 1 1 calc R . .
C2 C 1.1041(4) 0.4613(4) 0.3531(2) 0.0576(11) Uani 1 1 d . . .
H2 H 1.1659 0.3904 0.3469 0.069 Uiso 1 1 calc R . .
C3 C 1.0983(4) 0.5403(4) 0.4057(2) 0.0551(11) Uani 1 1 d . . .
H3 H 1.1558 0.5238 0.4358 0.066 Uiso 1 1 calc R . .
C4 C 1.0049(4) 0.6471(3) 0.41435(19) 0.0463(10) Uani 1 1 d . . .
C5 C 0.9237(4) 0.6672(3) 0.36619(18) 0.0398(9) Uani 1 1 d . . .
C6 C 0.8280(4) 0.7788(3) 0.37079(18) 0.0405(9) Uani 1 1 d . . .
C7 C 0.8132(4) 0.8645(3) 0.42450(19) 0.0463(10) Uani 1 1 d . . .
C8 C 0.7208(4) 0.9703(4) 0.4257(2) 0.0591(11) Uani 1 1 d . . .
H8 H 0.7068 1.0291 0.4607 0.071 Uiso 1 1 calc R . .
C9 C 0.6517(5) 0.9851(4) 0.3741(2) 0.0663(13) Uani 1 1 d . . .
H9 H 0.5912 1.0555 0.3734 0.080 Uiso 1 1 calc R . .
C10 C 0.6711(4) 0.8967(4) 0.3232(2) 0.0550(11) Uani 1 1 d . . .
H10 H 0.6219 0.9093 0.2890 0.066 Uiso 1 1 calc R . .
C11 C 0.9890(4) 0.7362(4) 0.46995(19) 0.0478(10) Uani 1 1 d . . .
C12 C 0.8924(4) 0.8398(4) 0.47634(19) 0.0504(10) Uani 1 1 d . . .
C13 C 1.0457(5) 0.7938(5) 0.5684(2) 0.0697(13) Uani 1 1 d . . .
H13 H 1.0982 0.7824 0.6011 0.084 Uiso 1 1 calc R . .
C14 C 0.9454(5) 0.8934(4) 0.5762(2) 0.0693(13) Uani 1 1 d . . .
H14 H 0.9313 0.9444 0.6149 0.083 Uiso 1 1 calc R . .
C15 C 0.6133(4) 0.4199(3) 0.20877(18) 0.0509(10) Uani 1 1 d . . .
H15A H 0.6691 0.3458 0.2175 0.061 Uiso 1 1 calc R . .
H15B H 0.5216 0.3980 0.2128 0.061 Uiso 1 1 calc R . .
C16 C 0.6710(4) 0.4606(4) 0.13290(18) 0.0518(10) Uani 1 1 d . . .
H16A H 0.6194 0.5376 0.1248 0.062 Uiso 1 1 calc R . .
H16B H 0.6555 0.3998 0.1017 0.062 Uiso 1 1 calc R . .
C17 C 0.8249(4) 0.4783(3) 0.11247(19) 0.0527(11) Uani 1 1 d . . .
H17A H 0.8588 0.4717 0.0618 0.063 Uiso 1 1 calc R . .
H17B H 0.8744 0.4124 0.1334 0.063 Uiso 1 1 calc R . .
C18 C 0.4466(4) 0.6330(3) 0.28400(18) 0.0432(9) Uani 1 1 d . . .
C19 C 0.3676(4) 0.6370(4) 0.2365(2) 0.0574(11) Uani 1 1 d . . .
H19 H 0.3893 0.5791 0.2006 0.069 Uiso 1 1 calc R . .
C20 C 0.2567(5) 0.7251(4) 0.2407(2) 0.0703(13) Uani 1 1 d . . .
H20 H 0.2048 0.7253 0.2078 0.084 Uiso 1 1 calc R . .
C21 C 0.2224(4) 0.8114(4) 0.2923(2) 0.0657(13) Uani 1 1 d . . .
H21 H 0.1489 0.8715 0.2944 0.079 Uiso 1 1 calc R . .
C22 C 0.2984(4) 0.8084(4) 0.3418(2) 0.0635(12) Uani 1 1 d . . .
H22 H 0.2748 0.8658 0.3780 0.076 Uiso 1 1 calc R . .
C23 C 0.4090(4) 0.7207(4) 0.33762(19) 0.0516(10) Uani 1 1 d . . .
H23 H 0.4595 0.7198 0.3711 0.062 Uiso 1 1 calc R . .
C24 C 0.5592(4) 0.4345(3) 0.35751(19) 0.0447(9) Uani 1 1 d . . .
C25 C 0.4533(4) 0.3616(4) 0.3674(2) 0.0628(12) Uani 1 1 d . . .
H25 H 0.4033 0.3614 0.3337 0.075 Uiso 1 1 calc R . .
C26 C 0.4209(5) 0.2885(4) 0.4272(2) 0.0700(13) Uani 1 1 d . . .
H26 H 0.3484 0.2408 0.4336 0.084 Uiso 1 1 calc R . .
C27 C 0.4942(5) 0.2863(4) 0.4761(2) 0.0634(12) Uani 1 1 d . . .
H27 H 0.4720 0.2373 0.5161 0.076 Uiso 1 1 calc R . .
C28 C 0.6008(5) 0.3562(4) 0.4668(2) 0.0657(12) Uani 1 1 d . . .
H28 H 0.6517 0.3546 0.5002 0.079 Uiso 1 1 calc R . .
C29 C 0.6329(4) 0.4301(4) 0.4070(2) 0.0588(11) Uani 1 1 d . . .
H29 H 0.7058 0.4773 0.4007 0.071 Uiso 1 1 calc R . .
C30 C 0.7766(4) 0.7305(3) 0.0871(2) 0.0517(10) Uani 1 1 d . . .
C31 C 0.6560(5) 0.8023(4) 0.1198(2) 0.0782(15) Uani 1 1 d . . .
H31 H 0.6285 0.8062 0.1687 0.094 Uiso 1 1 calc R . .
C32 C 0.5777(6) 0.8671(5) 0.0804(3) 0.109(2) Uani 1 1 d . . .
H32 H 0.4950 0.9118 0.1025 0.131 Uiso 1 1 calc R . .
C33 C 0.6222(7) 0.8660(5) 0.0075(3) 0.114(2) Uani 1 1 d . . .
H33 H 0.5704 0.9119 -0.0192 0.136 Uiso 1 1 calc R . .
C34 C 0.7408(6) 0.7983(5) -0.0251(2) 0.0830(16) Uani 1 1 d . . .
H34 H 0.7711 0.7986 -0.0739 0.100 Uiso 1 1 calc R . .
C35 C 0.8149(5) 0.7302(4) 0.0142(2) 0.0649(12) Uani 1 1 d . . .
H35 H 0.8942 0.6817 -0.0086 0.078 Uiso 1 1 calc R . .
C36 C 1.0458(4) 0.6268(4) 0.10035(18) 0.0492(10) Uani 1 1 d . . .
C37 C 1.1003(5) 0.7314(4) 0.0680(2) 0.0650(12) Uani 1 1 d . . .
H37 H 1.0419 0.8015 0.0634 0.078 Uiso 1 1 calc R . .
C38 C 1.2419(6) 0.7319(5) 0.0424(2) 0.0778(14) Uani 1 1 d . . .
H38 H 1.2774 0.8020 0.0206 0.093 Uiso 1 1 calc R . .
C39 C 1.3281(5) 0.6299(6) 0.0494(2) 0.0787(15) Uani 1 1 d . . .
H39 H 1.4224 0.6308 0.0325 0.094 Uiso 1 1 calc R . .
C40 C 1.2778(5) 0.5278(5) 0.0806(2) 0.0727(14) Uani 1 1 d . . .
H40 H 1.3376 0.4587 0.0849 0.087 Uiso 1 1 calc R . .
C41 C 1.1354(4) 0.5246(4) 0.1066(2) 0.0585(11) Uani 1 1 d . . .
H41 H 1.1017 0.4536 0.1281 0.070 Uiso 1 1 calc R . .
C42 C 0.9255(14) 0.0725(10) 0.1612(5) 0.124(3) Uani 1 1 d . A .
C43 C 0.3987(9) 0.1301(7) 0.2294(5) 0.200(4) Uani 1 1 d . . .
H43A H 0.4897 0.1483 0.2281 0.300 Uiso 1 1 calc R . .
H43B H 0.3988 0.0927 0.1858 0.300 Uiso 1 1 calc R . .
H43C H 0.3689 0.0745 0.2676 0.300 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.048(3) . ?
Cu1 N2 2.081(3) . ?
Cu1 P2 2.2346(10) . ?
Cu1 P1 2.2497(11) . ?
P1 C18 1.823(4) . ?
P1 C24 1.832(4) . ?
P1 C15 1.833(4) . ?
P2 C30 1.814(4) . ?
P2 C36 1.831(4) . ?
P2 C17 1.842(4) . ?
S1 O2' 1.34(3) . ?
S1 O2 1.366(12) . ?
S1 O1' 1.38(5) . ?
S1 O1 1.416(5) . ?
S1 O3 1.432(6) . ?
S1 O3' 1.47(3) . ?
S1 C42 1.785(8) . ?
F1 C42 1.363(16) . ?
F2 C42 1.398(13) . ?
F3 C42 1.297(14) . ?
F1' C42 1.36(2) . ?
F2' C42 1.43(2) . ?
F3' C42 1.24(2) . ?
N1 C1 1.339(4) . ?
N1 C5 1.350(4) . ?
N2 C10 1.344(4) . ?
N2 C6 1.360(4) . ?
N3 C13 1.325(5) . ?
N3 C11 1.364(5) . ?
N4 C14 1.324(5) . ?
N4 C12 1.358(4) . ?
O4 C43 1.349(7) . ?
O4 H4 0.8200 . ?
C1 C2 1.387(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(5) . ?
C4 C11 1.453(5) . ?
C5 C6 1.459(5) . ?
C6 C7 1.402(5) . ?
C7 C8 1.400(5) . ?
C7 C12 1.450(5) . ?
C8 C9 1.366(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.397(5) . ?
C13 C14 1.386(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.529(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.544(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.372(5) . ?
C18 C23 1.398(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.364(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.385(5) . ?
C30 C31 1.393(5) . ?
C31 C32 1.370(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.380(5) . ?
C36 C37 1.391(5) . ?
C37 C38 1.397(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.362(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.345(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.409(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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 Cu1 N2 80.33(12) . . ?
N1 Cu1 P2 116.60(8) . . ?
N2 Cu1 P2 127.26(8) . . ?
N1 Cu1 P1 116.79(8) . . ?
N2 Cu1 P1 113.78(9) . . ?
P2 Cu1 P1 102.20(4) . . ?
C18 P1 C24 102.82(16) . . ?
C18 P1 C15 106.03(18) . . ?
C24 P1 C15 101.58(17) . . ?
C18 P1 Cu1 110.77(12) . . ?
C24 P1 Cu1 121.27(13) . . ?
C15 P1 Cu1 112.88(12) . . ?
C30 P2 C36 105.65(18) . . ?
C30 P2 C17 99.76(18) . . ?
C36 P2 C17 102.86(17) . . ?
C30 P2 Cu1 118.89(13) . . ?
C36 P2 Cu1 118.96(12) . . ?
C17 P2 Cu1 107.88(12) . . ?
O2' S1 O2 134.9(14) . . ?
O2' S1 O1' 115(2) . . ?
O2 S1 O1' 30(2) . . ?
O2' S1 O1 67.8(18) . . ?
O2 S1 O1 120.4(6) . . ?
O1' S1 O1 142.9(16) . . ?
O2' S1 O3 45.5(16) . . ?
O2 S1 O3 109.5(5) . . ?
O1' S1 O3 80(2) . . ?
O1 S1 O3 113.3(5) . . ?
O2' S1 O3' 129.5(19) . . ?
O2 S1 O3' 64.4(12) . . ?
O1' S1 O3' 95(2) . . ?
O1 S1 O3' 64.3(13) . . ?
O3 S1 O3' 166.6(11) . . ?
O2' S1 C42 116.1(13) . . ?
O2 S1 C42 105.1(6) . . ?
O1' S1 C42 106.9(15) . . ?
O1 S1 C42 103.6(4) . . ?
O3 S1 C42 102.9(6) . . ?
O3' S1 C42 90.4(12) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Cu1 128.7(3) . . ?
C5 N1 Cu1 113.6(2) . . ?
C10 N2 C6 116.3(3) . . ?
C10 N2 Cu1 130.7(3) . . ?
C6 N2 Cu1 112.5(2) . . ?
C13 N3 C11 115.9(4) . . ?
C14 N4 C12 115.8(4) . . ?
C43 O4 H4 109.5 . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C11 119.2(3) . . ?
C3 C4 C11 123.6(4) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 C6 116.8(3) . . ?
C4 C5 C6 119.9(3) . . ?
N2 C6 C7 123.5(3) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C12 123.0(4) . . ?
C6 C7 C12 119.1(3) . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 123.4(4) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 121.3(4) . . ?
N3 C11 C4 117.9(4) . . ?
C12 C11 C4 120.7(4) . . ?
N4 C12 C11 121.5(4) . . ?
N4 C12 C7 118.2(4) . . ?
C11 C12 C7 120.3(3) . . ?
N3 C13 C14 122.5(4) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
N4 C14 C13 122.9(4) . . ?
N4 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 P1 117.3(3) . . ?
C16 C15 H15A 108.0 . . ?
P1 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
P1 C15 H15B 108.0 . . ?
H15A C15 H15B 107.2 . . ?
C15 C16 C17 115.8(3) . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 P2 113.7(3) . . ?
C16 C17 H17A 108.8 . . ?
P2 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
P2 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 117.2(3) . . ?
C19 C18 P1 125.0(3) . . ?
C23 C18 P1 117.6(3) . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 121.3(4) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C29 C24 C25 118.2(4) . . ?
C29 C24 P1 120.7(3) . . ?
C25 C24 P1 121.0(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.2(4) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C35 C30 C31 117.6(4) . . ?
C35 C30 P2 123.1(3) . . ?
C31 C30 P2 118.8(3) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C30 122.3(4) . . ?
C34 C35 H35 118.8 . . ?
C30 C35 H35 118.8 . . ?
C41 C36 C37 118.2(4) . . ?
C41 C36 P2 120.0(3) . . ?
C37 C36 P2 121.6(3) . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 120.1(4) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
F3' C42 F3 110.7(13) . . ?
F3' C42 F1' 119.3(17) . . ?
F3 C42 F1' 52.6(10) . . ?
F3' C42 F1 45.2(11) . . ?
F3 C42 F1 108.9(16) . . ?
F1' C42 F1 154.5(13) . . ?
F3' C42 F2 66.6(12) . . ?
F3 C42 F2 109.5(14) . . ?
F1' C42 F2 68.3(14) . . ?
F1 C42 F2 109.5(11) . . ?
F3' C42 F2' 101.4(17) . . ?
F3 C42 F2' 47.2(8) . . ?
F1' C42 F2' 98.1(14) . . ?
F1 C42 F2' 71.1(12) . . ?
F2 C42 F2' 150.3(11) . . ?
F3' C42 S1 129.4(12) . . ?
F3 C42 S1 118.2(8) . . ?
F1' C42 S1 100.9(10) . . ?
F1 C42 S1 103.9(9) . . ?
F2 C42 S1 106.5(7) . . ?
F2' C42 S1 101.9(10) . . ?
O4 C43 H43A 109.5 . . ?
O4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C18 136.88(15) . . . . ?
N2 Cu1 P1 C18 45.91(16) . . . . ?
P2 Cu1 P1 C18 -94.64(13) . . . . ?
N1 Cu1 P1 C24 16.35(17) . . . . ?
N2 Cu1 P1 C24 -74.61(17) . . . . ?
P2 Cu1 P1 C24 144.83(14) . . . . ?
N1 Cu1 P1 C15 -104.40(16) . . . . ?
N2 Cu1 P1 C15 164.64(16) . . . . ?
P2 Cu1 P1 C15 24.09(14) . . . . ?
N1 Cu1 P2 C30 -151.29(18) . . . . ?
N2 Cu1 P2 C30 -53.0(2) . . . . ?
P1 Cu1 P2 C30 80.11(16) . . . . ?
N1 Cu1 P2 C36 -20.18(19) . . . . ?
N2 Cu1 P2 C36 78.14(19) . . . . ?
P1 Cu1 P2 C36 -148.79(16) . . . . ?
N1 Cu1 P2 C17 96.28(16) . . . . ?
N2 Cu1 P2 C17 -165.39(17) . . . . ?
P1 Cu1 P2 C17 -32.32(14) . . . . ?
N2 Cu1 N1 C1 -177.0(3) . . . . ?
P2 Cu1 N1 C1 -50.0(3) . . . . ?
P1 Cu1 N1 C1 71.1(3) . . . . ?
N2 Cu1 N1 C5 6.8(2) . . . . ?
P2 Cu1 N1 C5 133.8(2) . . . . ?
P1 Cu1 N1 C5 -105.1(2) . . . . ?
N1 Cu1 N2 C10 179.8(3) . . . . ?
P2 Cu1 N2 C10 63.7(3) . . . . ?
P1 Cu1 N2 C10 -65.0(3) . . . . ?
N1 Cu1 N2 C6 -8.0(2) . . . . ?
P2 Cu1 N2 C6 -124.2(2) . . . . ?
P1 Cu1 N2 C6 107.1(2) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
Cu1 N1 C1 C2 -176.6(3) . . . . ?
N1 C1 C2 C3 1.1(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C2 C3 C4 C11 178.7(3) . . . . ?
C1 N1 C5 C4 -1.2(5) . . . . ?
Cu1 N1 C5 C4 175.5(3) . . . . ?
C1 N1 C5 C6 178.7(3) . . . . ?
Cu1 N1 C5 C6 -4.6(4) . . . . ?
C3 C4 C5 N1 2.0(5) . . . . ?
C11 C4 C5 N1 -178.0(3) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
C11 C4 C5 C6 2.1(5) . . . . ?
C10 N2 C6 C7 0.9(5) . . . . ?
Cu1 N2 C6 C7 -172.5(3) . . . . ?
C10 N2 C6 C5 -178.7(3) . . . . ?
Cu1 N2 C6 C5 8.0(4) . . . . ?
N1 C5 C6 N2 -2.4(5) . . . . ?
C4 C5 C6 N2 177.5(3) . . . . ?
N1 C5 C6 C7 178.0(3) . . . . ?
C4 C5 C6 C7 -2.1(5) . . . . ?
N2 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
N2 C6 C7 C12 179.3(3) . . . . ?
C5 C6 C7 C12 -1.1(5) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C12 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C6 N2 C10 C9 -0.5(6) . . . . ?
Cu1 N2 C10 C9 171.3(3) . . . . ?
C8 C9 C10 N2 -0.5(6) . . . . ?
C13 N3 C11 C12 2.9(5) . . . . ?
C13 N3 C11 C4 -176.0(3) . . . . ?
C5 C4 C11 N3 -180.0(3) . . . . ?
C3 C4 C11 N3 0.0(5) . . . . ?
C5 C4 C11 C12 1.1(5) . . . . ?
C3 C4 C11 C12 -179.0(4) . . . . ?
C14 N4 C12 C11 1.8(5) . . . . ?
C14 N4 C12 C7 -178.9(4) . . . . ?
N3 C11 C12 N4 -4.0(6) . . . . ?
C4 C11 C12 N4 174.9(3) . . . . ?
N3 C11 C12 C7 176.7(3) . . . . ?
C4 C11 C12 C7 -4.4(5) . . . . ?
C8 C7 C12 N4 4.6(5) . . . . ?
C6 C7 C12 N4 -174.9(3) . . . . ?
C8 C7 C12 C11 -176.1(4) . . . . ?
C6 C7 C12 C11 4.4(5) . . . . ?
C11 N3 C13 C14 0.0(6) . . . . ?
C12 N4 C14 C13 1.2(6) . . . . ?
N3 C13 C14 N4 -2.2(7) . . . . ?
C18 P1 C15 C16 82.3(3) . . . . ?
C24 P1 C15 C16 -170.6(3) . . . . ?
Cu1 P1 C15 C16 -39.2(3) . . . . ?
P1 C15 C16 C17 67.8(4) . . . . ?
C15 C16 C17 P2 -80.7(4) . . . . ?
C30 P2 C17 C16 -65.0(3) . . . . ?
C36 P2 C17 C16 -173.7(3) . . . . ?
Cu1 P2 C17 C16 59.7(3) . . . . ?
C24 P1 C18 C19 -116.4(3) . . . . ?
C15 P1 C18 C19 -10.1(4) . . . . ?
Cu1 P1 C18 C19 112.7(3) . . . . ?
C24 P1 C18 C23 68.7(3) . . . . ?
C15 P1 C18 C23 174.9(3) . . . . ?
Cu1 P1 C18 C23 -62.3(3) . . . . ?
C23 C18 C19 C20 0.9(6) . . . . ?
P1 C18 C19 C20 -174.0(3) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C22 -1.4(7) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C21 C22 C23 C18 -0.2(6) . . . . ?
C19 C18 C23 C22 -0.9(5) . . . . ?
P1 C18 C23 C22 174.4(3) . . . . ?
C18 P1 C24 C29 -121.5(3) . . . . ?
C15 P1 C24 C29 128.9(3) . . . . ?
Cu1 P1 C24 C29 2.8(4) . . . . ?
C18 P1 C24 C25 60.8(4) . . . . ?
C15 P1 C24 C25 -48.8(4) . . . . ?
Cu1 P1 C24 C25 -174.9(3) . . . . ?
C29 C24 C25 C26 1.7(6) . . . . ?
P1 C24 C25 C26 179.5(3) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C25 C24 C29 C28 -1.4(6) . . . . ?
P1 C24 C29 C28 -179.2(3) . . . . ?
C27 C28 C29 C24 0.3(6) . . . . ?
C36 P2 C30 C35 43.8(4) . . . . ?
C17 P2 C30 C35 -62.6(4) . . . . ?
Cu1 P2 C30 C35 -179.4(3) . . . . ?
C36 P2 C30 C31 -144.9(4) . . . . ?
C17 P2 C30 C31 108.6(4) . . . . ?
Cu1 P2 C30 C31 -8.2(4) . . . . ?
C35 C30 C31 C32 1.6(7) . . . . ?
P2 C30 C31 C32 -170.1(4) . . . . ?
C30 C31 C32 C33 -3.1(9) . . . . ?
C31 C32 C33 C34 1.8(10) . . . . ?
C32 C33 C34 C35 0.9(10) . . . . ?
C33 C34 C35 C30 -2.4(8) . . . . ?
C31 C30 C35 C34 1.2(7) . . . . ?
P2 C30 C35 C34 172.5(4) . . . . ?
C30 P2 C36 C41 -151.8(3) . . . . ?
C17 P2 C36 C41 -47.7(3) . . . . ?
Cu1 P2 C36 C41 71.4(3) . . . . ?
C30 P2 C36 C37 33.5(4) . . . . ?
C17 P2 C36 C37 137.7(3) . . . . ?
Cu1 P2 C36 C37 -103.2(3) . . . . ?
C41 C36 C37 C38 0.3(6) . . . . ?
P2 C36 C37 C38 175.1(3) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C37 C36 C41 C40 -0.1(6) . . . . ?
P2 C36 C41 C40 -175.0(3) . . . . ?
C39 C40 C41 C36 0.0(6) . . . . ?
O2' S1 C42 F3' 95(3) . . . . ?
O2 S1 C42 F3' -104(2) . . . . ?
O1' S1 C42 F3' -136(3) . . . . ?
O1 S1 C42 F3' 23(2) . . . . ?
O3 S1 C42 F3' 141(2) . . . . ?
O3' S1 C42 F3' -41(2) . . . . ?
O2' S1 C42 F3 -102(3) . . . . ?
O2 S1 C42 F3 59(2) . . . . ?
O1' S1 C42 F3 28(3) . . . . ?
O1 S1 C42 F3 -173.8(17) . . . . ?
O3 S1 C42 F3 -55.6(19) . . . . ?
O3' S1 C42 F3 123(2) . . . . ?
O2' S1 C42 F1' -49(3) . . . . ?
O2 S1 C42 F1' 112.3(16) . . . . ?
O1' S1 C42 F1' 81(3) . . . . ?
O1 S1 C42 F1' -120.5(14) . . . . ?
O3 S1 C42 F1' -2.3(15) . . . . ?
O3' S1 C42 F1' 176(2) . . . . ?
O2' S1 C42 F1 137(2) . . . . ?
O2 S1 C42 F1 -61.7(10) . . . . ?
O1' S1 C42 F1 -93(2) . . . . ?
O1 S1 C42 F1 65.5(9) . . . . ?
O3 S1 C42 F1 -176.3(9) . . . . ?
O3' S1 C42 F1 1.8(16) . . . . ?
O2' S1 C42 F2 22(2) . . . . ?
O2 S1 C42 F2 -177.4(10) . . . . ?
O1' S1 C42 F2 151(2) . . . . ?
O1 S1 C42 F2 -50.2(10) . . . . ?
O3 S1 C42 F2 68.0(10) . . . . ?
O3' S1 C42 F2 -113.8(16) . . . . ?
O2' S1 C42 F2' -150(2) . . . . ?
O2 S1 C42 F2' 11.5(15) . . . . ?
O1' S1 C42 F2' -20(3) . . . . ?
O1 S1 C42 F2' 138.7(12) . . . . ?
O3 S1 C42 F2' -103.1(13) . . . . ?
O3' S1 C42 F2' 75.0(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_160406g
_database_code_depnum_ccdc_archive 'CCDC 1912911'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H64 Cu2 F6 N8 O6 P4 S2'
_chemical_formula_weight         1758.55

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   13.5532(12)
_cell_length_b                   13.5532(12)
_cell_length_c                   46.356(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8515.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2095
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.70

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3600
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11799
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2688
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11799
_reflns_number_gt                4575
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         11799
_refine_ls_number_parameters     1147
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48801(14) 0.22421(13) 0.89828(4) 0.0468(5) Uani 1 1 d . . .
Cu2 Cu 0.24673(14) 0.47640(13) 0.88040(4) 0.0468(5) Uani 1 1 d . . .
F1 F 0.086(3) 0.261(5) 1.0216(10) 0.15(2) Uani 0.65(8) 1 d P A 1
F2 F -0.069(4) 0.215(5) 1.0163(8) 0.17(2) Uani 0.65(8) 1 d P A 1
F3 F -0.022(3) 0.364(3) 1.0000(7) 0.146(17) Uani 0.65(8) 1 d P A 1
F4 F 0.798(2) 0.538(3) 0.7631(7) 0.169(11) Uani 0.73(2) 1 d P B 1
F5 F 0.710(3) 0.627(3) 0.7931(10) 0.170(15) Uani 0.73(2) 1 d P B 1
F6 F 0.6349(18) 0.5330(19) 0.7618(6) 0.153(11) Uani 0.73(2) 1 d P B 1
F1' F -0.087(5) 0.300(6) 1.0099(14) 0.13(3) Uani 0.35(8) 1 d P A 2
F2' F 0.063(6) 0.350(6) 1.0109(15) 0.14(3) Uani 0.35(8) 1 d P A 2
F3' F 0.030(9) 0.204(7) 1.026(2) 0.17(4) Uani 0.35(8) 1 d P A 2
F4' F 0.683(8) 0.559(13) 0.796(3) 0.13(3) Uani 0.27(2) 1 d P B 2
F5' F 0.810(12) 0.492(12) 0.818(4) 0.13(4) Uani 0.27(2) 1 d P B 2
F6' F 0.665(8) 0.428(9) 0.822(3) 0.13(3) Uani 0.27(2) 1 d P B 2
N1 N 0.5137(10) 0.0662(9) 0.9012(3) 0.050(3) Uani 1 1 d . . .
N2 N 0.6351(9) 0.2091(9) 0.8833(3) 0.048(3) Uani 1 1 d . . .
N3 N 0.7398(11) -0.1848(10) 0.8649(3) 0.064(4) Uani 1 1 d . . .
N4 N 0.8664(10) -0.0285(10) 0.8455(3) 0.060(4) Uani 1 1 d . . .
N5 N 0.2204(10) 0.6356(9) 0.8754(3) 0.049(3) Uani 1 1 d . . .
N6 N 0.1011(9) 0.4861(9) 0.8949(3) 0.052(4) Uani 1 1 d . . .
N7 N -0.0104(11) 0.8815(10) 0.9123(3) 0.064(4) Uani 1 1 d . . .
N8 N -0.1354(10) 0.7262(9) 0.9327(3) 0.056(4) Uani 1 1 d . . .
O1 O -0.0619(11) 0.2270(9) 0.9531(3) 0.113(5) Uani 1 1 d . . .
O2 O 0.1100(12) 0.2754(12) 0.9575(4) 0.127(6) Uani 1 1 d . . .
O3 O 0.0582(12) 0.1165(15) 0.9732(5) 0.160(7) Uani 1 1 d . . .
O4 O 0.784(6) 0.467(5) 0.8272(14) 0.109(16) Uani 0.73(2) 1 d P B 1
O5 O 0.752(5) 0.349(5) 0.791(2) 0.15(2) Uani 0.73(2) 1 d P B 1
O6 O 0.616(3) 0.417(3) 0.8140(10) 0.096(11) Uani 0.73(2) 1 d P B 1
O4' O 0.662(4) 0.394(5) 0.7539(13) 0.12(3) Uani 0.27(2) 1 d P B 2
O5' O 0.769(12) 0.295(11) 0.783(4) 0.12(4) Uani 0.27(2) 1 d P B 2
O6' O 0.834(5) 0.434(7) 0.7570(15) 0.13(3) Uani 0.27(2) 1 d P B 2
P1 P 0.4007(3) 0.2237(3) 0.85531(9) 0.0415(11) Uani 1 1 d . . .
P2 P 0.2844(3) 0.4193(3) 0.83613(9) 0.0437(11) Uani 1 1 d . . .
P3 P 0.4509(3) 0.2839(3) 0.94257(9) 0.0426(11) Uani 1 1 d . . .
P4 P 0.3354(3) 0.4776(3) 0.92281(9) 0.0462(11) Uani 1 1 d . . .
S1 S 0.0280(6) 0.2198(6) 0.96966(19) 0.110(2) Uani 1 1 d . A .
S2 S 0.715(3) 0.441(4) 0.8042(12) 0.091(10) Uani 0.73(2) 1 d P B 1
S2' S 0.749(3) 0.395(4) 0.7722(14) 0.148(19) Uani 0.27(2) 1 d P B 2
C1 C 0.4509(12) -0.0048(12) 0.9116(3) 0.057(5) Uani 1 1 d . . .
H1 H 0.3925 0.0143 0.9205 0.069 Uiso 1 1 calc R . .
C2 C 0.4732(13) -0.1062(13) 0.9090(4) 0.068(5) Uani 1 1 d . . .
H2 H 0.4297 -0.1532 0.9161 0.082 Uiso 1 1 calc R . .
C3 C 0.5598(13) -0.1353(12) 0.8958(4) 0.059(5) Uani 1 1 d . . .
H3 H 0.5741 -0.2020 0.8935 0.071 Uiso 1 1 calc R . .
C4 C 0.6266(12) -0.0628(12) 0.8857(4) 0.055(5) Uani 1 1 d . . .
C5 C 0.6002(12) 0.0375(12) 0.8888(3) 0.051(5) Uani 1 1 d . . .
C6 C 0.6662(11) 0.1158(12) 0.8785(4) 0.047(4) Uani 1 1 d . . .
C7 C 0.7524(12) 0.0955(12) 0.8645(4) 0.052(5) Uani 1 1 d . . .
C8 C 0.8166(12) 0.1764(13) 0.8572(3) 0.058(5) Uani 1 1 d . . .
H8 H 0.8786 0.1648 0.8493 0.070 Uiso 1 1 calc R . .
C9 C 0.7854(13) 0.2676(13) 0.8619(4) 0.066(5) Uani 1 1 d . . .
H9 H 0.8243 0.3210 0.8565 0.079 Uiso 1 1 calc R . .
C10 C 0.6924(12) 0.2838(12) 0.8752(4) 0.056(5) Uani 1 1 d . . .
H10 H 0.6712 0.3481 0.8784 0.068 Uiso 1 1 calc R . .
C11 C 0.7156(12) -0.0852(12) 0.8696(3) 0.052(4) Uani 1 1 d . . .
C12 C 0.7791(13) -0.0100(12) 0.8602(4) 0.052(5) Uani 1 1 d . . .
C13 C 0.8274(14) -0.2041(13) 0.8503(4) 0.060(5) Uani 1 1 d . . .
C14 C 0.8895(13) -0.1283(13) 0.8406(4) 0.057(5) Uani 1 1 d . . .
C15 C 0.9762(13) -0.1547(14) 0.8261(4) 0.072(6) Uani 1 1 d . . .
H15 H 1.0197 -0.1070 0.8193 0.086 Uiso 1 1 calc R . .
C16 C 0.9954(14) -0.2556(16) 0.8221(4) 0.074(6) Uani 1 1 d . . .
H16 H 1.0535 -0.2728 0.8127 0.089 Uiso 1 1 calc R . .
C17 C 0.9365(15) -0.3290(15) 0.8309(4) 0.072(6) Uani 1 1 d . . .
H17 H 0.9530 -0.3946 0.8277 0.086 Uiso 1 1 calc R . .
C18 C 0.8536(14) -0.3043(13) 0.8443(4) 0.070(5) Uani 1 1 d . . .
H18 H 0.8107 -0.3542 0.8500 0.084 Uiso 1 1 calc R . .
C19 C 0.2823(13) 0.7067(13) 0.8672(3) 0.056(5) Uani 1 1 d . . .
H19 H 0.3439 0.6886 0.8602 0.067 Uiso 1 1 calc R . .
C20 C 0.2595(13) 0.8053(13) 0.8686(4) 0.066(5) Uani 1 1 d . . .
H20 H 0.3012 0.8519 0.8603 0.079 Uiso 1 1 calc R . .
C21 C 0.1724(13) 0.8356(12) 0.8828(4) 0.067(5) Uani 1 1 d . . .
H21 H 0.1580 0.9023 0.8850 0.080 Uiso 1 1 calc R . .
C22 C 0.1065(12) 0.7616(12) 0.8937(4) 0.058(5) Uani 1 1 d . . .
C23 C 0.1332(13) 0.6618(12) 0.8893(4) 0.053(4) Uani 1 1 d . . .
C24 C 0.0670(13) 0.5823(12) 0.9004(4) 0.056(4) Uani 1 1 d . . .
C25 C -0.0206(13) 0.6060(13) 0.9140(4) 0.059(5) Uani 1 1 d . . .
C26 C -0.0816(12) 0.5269(12) 0.9227(4) 0.060(5) Uani 1 1 d . . .
H26 H -0.1416 0.5387 0.9318 0.072 Uiso 1 1 calc R . .
C27 C -0.0490(12) 0.4283(13) 0.9172(4) 0.065(5) Uani 1 1 d . . .
H27 H -0.0873 0.3748 0.9229 0.078 Uiso 1 1 calc R . .
C28 C 0.0401(12) 0.4135(12) 0.9032(4) 0.060(5) Uani 1 1 d . . .
H28 H 0.0590 0.3489 0.8993 0.072 Uiso 1 1 calc R . .
C29 C 0.0105(14) 0.7829(13) 0.9087(4) 0.058(5) Uani 1 1 d . . .
C30 C -0.0523(13) 0.7078(12) 0.9183(4) 0.054(5) Uani 1 1 d . . .
C31 C -0.0963(14) 0.9037(14) 0.9267(4) 0.059(5) Uani 1 1 d . . .
C32 C -0.1562(13) 0.8276(13) 0.9370(4) 0.059(5) Uani 1 1 d . . .
C33 C -0.2432(13) 0.8508(14) 0.9526(4) 0.068(5) Uani 1 1 d . . .
H33 H -0.2813 0.8006 0.9605 0.082 Uiso 1 1 calc R . .
C34 C -0.2711(13) 0.9477(15) 0.9559(4) 0.070(5) Uani 1 1 d . . .
H34 H -0.3297 0.9636 0.9652 0.084 Uiso 1 1 calc R . .
C35 C -0.2070(15) 1.0255(13) 0.9444(4) 0.074(6) Uani 1 1 d . . .
H35 H -0.2252 1.0913 0.9464 0.088 Uiso 1 1 calc R . .
C36 C -0.1206(14) 1.0018(13) 0.9308(4) 0.065(5) Uani 1 1 d . . .
H36 H -0.0785 1.0513 0.9244 0.078 Uiso 1 1 calc R . .
C37 C 0.3905(10) 0.3294(10) 0.8298(3) 0.048(4) Uani 1 1 d . . .
H37A H 0.3842 0.3030 0.8104 0.058 Uiso 1 1 calc R . .
H37B H 0.4518 0.3663 0.8305 0.058 Uiso 1 1 calc R . .
C38 C 0.4656(12) 0.1344(12) 0.8316(4) 0.052(5) Uani 1 1 d . . .
C39 C 0.4437(13) 0.0314(13) 0.8327(4) 0.065(5) Uani 1 1 d . . .
H39 H 0.3900 0.0082 0.8432 0.078 Uiso 1 1 calc R . .
C40 C 0.5043(16) -0.0328(14) 0.8179(4) 0.073(6) Uani 1 1 d . . .
H40 H 0.4914 -0.1002 0.8180 0.088 Uiso 1 1 calc R . .
C41 C 0.5834(16) 0.0037(16) 0.8031(4) 0.075(6) Uani 1 1 d . . .
H41 H 0.6233 -0.0417 0.7936 0.090 Uiso 1 1 calc R . .
C42 C 0.6099(13) 0.1026(16) 0.8010(4) 0.080(6) Uani 1 1 d . . .
H42 H 0.6643 0.1239 0.7904 0.097 Uiso 1 1 calc R . .
C43 C 0.5477(13) 0.1676(13) 0.8160(4) 0.061(5) Uani 1 1 d . . .
H43 H 0.5615 0.2348 0.8157 0.073 Uiso 1 1 calc R . .
C44 C 0.2774(12) 0.1721(11) 0.8582(4) 0.050(4) Uani 1 1 d . . .
C45 C 0.2313(13) 0.1712(11) 0.8849(4) 0.061(5) Uani 1 1 d . . .
H45 H 0.2642 0.2003 0.9003 0.073 Uiso 1 1 calc R . .
C46 C 0.1373(14) 0.1288(12) 0.8902(5) 0.068(5) Uani 1 1 d . . .
H46 H 0.1107 0.1254 0.9087 0.081 Uiso 1 1 calc R . .
C47 C 0.0846(13) 0.0906(12) 0.8649(5) 0.070(6) Uani 1 1 d . . .
H47 H 0.0218 0.0639 0.8670 0.084 Uiso 1 1 calc R . .
C48 C 0.1277(14) 0.0941(11) 0.8381(5) 0.066(5) Uani 1 1 d . . .
H48 H 0.0935 0.0713 0.8221 0.079 Uiso 1 1 calc R . .
C49 C 0.2223(13) 0.1317(11) 0.8350(4) 0.062(5) Uani 1 1 d . . .
H49 H 0.2510 0.1304 0.8168 0.074 Uiso 1 1 calc R . .
C50 C 0.3217(12) 0.5260(11) 0.8138(3) 0.048(4) Uani 1 1 d . . .
C51 C 0.4138(13) 0.5629(12) 0.8122(3) 0.061(5) Uani 1 1 d . . .
H51 H 0.4649 0.5276 0.8207 0.073 Uiso 1 1 calc R . .
C52 C 0.4367(14) 0.6535(13) 0.7980(4) 0.066(5) Uani 1 1 d . . .
H52 H 0.5016 0.6759 0.7979 0.079 Uiso 1 1 calc R . .
C53 C 0.3660(14) 0.7078(13) 0.7846(4) 0.061(5) Uani 1 1 d . . .
H53 H 0.3808 0.7661 0.7750 0.073 Uiso 1 1 calc R . .
C54 C 0.2721(13) 0.6720(13) 0.7862(4) 0.064(5) Uani 1 1 d . . .
H54 H 0.2224 0.7077 0.7771 0.076 Uiso 1 1 calc R . .
C55 C 0.2454(12) 0.5846(11) 0.8005(3) 0.050(4) Uani 1 1 d . . .
H55 H 0.1797 0.5649 0.8015 0.060 Uiso 1 1 calc R . .
C56 C 0.1845(12) 0.3670(11) 0.8144(4) 0.051(4) Uani 1 1 d . . .
C57 C 0.0860(13) 0.3734(11) 0.8256(4) 0.058(5) Uani 1 1 d . . .
H57 H 0.0743 0.4055 0.8431 0.069 Uiso 1 1 calc R . .
C58 C 0.0080(13) 0.3315(14) 0.8104(4) 0.069(5) Uani 1 1 d . . .
H58 H -0.0549 0.3313 0.8184 0.083 Uiso 1 1 calc R . .
C59 C 0.0226(13) 0.2915(12) 0.7843(4) 0.064(5) Uani 1 1 d . . .
H59 H -0.0308 0.2696 0.7735 0.077 Uiso 1 1 calc R . .
C60 C 0.1225(13) 0.2827(12) 0.7731(4) 0.067(5) Uani 1 1 d . . .
H60 H 0.1342 0.2489 0.7560 0.081 Uiso 1 1 calc R . .
C61 C 0.1994(12) 0.3247(11) 0.7881(4) 0.050(4) Uani 1 1 d . . .
H61 H 0.2624 0.3242 0.7801 0.060 Uiso 1 1 calc R . .
C62 C 0.3454(11) 0.3697(10) 0.9476(3) 0.052(4) Uani 1 1 d . . .
H62A H 0.3483 0.3948 0.9672 0.062 Uiso 1 1 calc R . .
H62B H 0.2850 0.3317 0.9459 0.062 Uiso 1 1 calc R . .
C63 C 0.4138(12) 0.1806(11) 0.9657(3) 0.050(4) Uani 1 1 d . . .
C64 C 0.3143(13) 0.1428(12) 0.9662(4) 0.060(5) Uani 1 1 d . . .
H64 H 0.2641 0.1768 0.9568 0.072 Uiso 1 1 calc R . .
C65 C 0.2929(14) 0.0539(14) 0.9812(4) 0.072(6) Uani 1 1 d . . .
H65 H 0.2294 0.0280 0.9809 0.087 Uiso 1 1 calc R . .
C66 C 0.3658(15) 0.0066(13) 0.9958(4) 0.069(6) Uani 1 1 d . . .
H66 H 0.3495 -0.0489 1.0066 0.083 Uiso 1 1 calc R . .
C67 C 0.4874(12) 0.1246(12) 0.9800(4) 0.060(5) Uani 1 1 d . . .
H67 H 0.5531 0.1442 0.9795 0.072 Uiso 1 1 calc R . .
C68 C 0.4582(15) 0.0358(13) 0.9955(4) 0.071(6) Uani 1 1 d . . .
H68 H 0.5057 -0.0007 1.0052 0.085 Uiso 1 1 calc R . .
C69 C 0.5531(12) 0.3400(11) 0.9628(4) 0.049(4) Uani 1 1 d . . .
C70 C 0.5387(12) 0.3947(11) 0.9884(4) 0.053(4) Uani 1 1 d . . .
H70 H 0.4757 0.4014 0.9961 0.064 Uiso 1 1 calc R . .
C71 C 0.6197(14) 0.4392(12) 1.0022(4) 0.063(5) Uani 1 1 d . . .
H71 H 0.6082 0.4760 1.0188 0.075 Uiso 1 1 calc R . .
C72 C 0.7096(13) 0.4314(13) 0.9930(4) 0.059(5) Uani 1 1 d . . .
H72 H 0.7607 0.4656 1.0019 0.071 Uiso 1 1 calc R . .
C73 C 0.7277(13) 0.3703(14) 0.9693(4) 0.072(6) Uani 1 1 d . . .
H73 H 0.7923 0.3594 0.9634 0.087 Uiso 1 1 calc R . .
C74 C 0.6480(13) 0.3243(12) 0.9541(4) 0.058(5) Uani 1 1 d . . .
H74 H 0.6609 0.2838 0.9384 0.069 Uiso 1 1 calc R . .
C75 C 0.2714(13) 0.5643(13) 0.9464(4) 0.059(5) Uani 1 1 d . . .
C76 C 0.1923(14) 0.5352(14) 0.9636(4) 0.071(6) Uani 1 1 d . . .
H76 H 0.1783 0.4684 0.9656 0.085 Uiso 1 1 calc R . .
C77 C 0.1331(15) 0.6047(17) 0.9783(4) 0.086(6) Uani 1 1 d . . .
H77 H 0.0755 0.5861 0.9877 0.103 Uiso 1 1 calc R . .
C78 C 0.1657(17) 0.7044(17) 0.9779(5) 0.093(7) Uani 1 1 d . . .
H78 H 0.1302 0.7490 0.9891 0.112 Uiso 1 1 calc R . .
C79 C 0.2435(16) 0.7412(16) 0.9629(5) 0.087(6) Uani 1 1 d . . .
H79 H 0.2623 0.8072 0.9634 0.105 Uiso 1 1 calc R . .
C80 C 0.2927(13) 0.6690(13) 0.9464(4) 0.067(5) Uani 1 1 d . . .
H80 H 0.3434 0.6906 0.9344 0.081 Uiso 1 1 calc R . .
C81 C 0.4603(13) 0.5282(11) 0.9186(4) 0.051(5) Uani 1 1 d . . .
C82 C 0.5179(13) 0.5716(11) 0.9402(4) 0.061(5) Uani 1 1 d . . .
H82 H 0.4916 0.5769 0.9587 0.073 Uiso 1 1 calc R . .
C83 C 0.6142(13) 0.6075(12) 0.9353(4) 0.061(5) Uani 1 1 d . . .
H83 H 0.6511 0.6366 0.9499 0.073 Uiso 1 1 calc R . .
C84 C 0.6493(13) 0.5976(13) 0.9089(5) 0.067(5) Uani 1 1 d . . .
H84 H 0.7124 0.6217 0.9053 0.081 Uiso 1 1 calc R . .
C85 C 0.6018(13) 0.5561(12) 0.8868(5) 0.072(6) Uani 1 1 d . . .
H85 H 0.6308 0.5511 0.8687 0.086 Uiso 1 1 calc R . .
C86 C 0.5065(14) 0.5203(11) 0.8920(4) 0.062(5) Uani 1 1 d . . .
H86 H 0.4728 0.4898 0.8770 0.075 Uiso 1 1 calc R . .
C87 C 0.006(4) 0.270(5) 1.0052(12) 0.149(16) Uani 1 1 d . . .
C88 C 0.715(6) 0.539(7) 0.7786(19) 0.13(3) Uani 0.73(2) 1 d P B 1
C88' C 0.73(4) 0.47(4) 0.803(14) 0.13(19) Uani 0.27(2) 1 d P B 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
Cu1 N2 2.121(12) . ?
Cu1 N1 2.175(12) . ?
Cu1 P3 2.263(5) . ?
Cu1 P1 2.317(4) . ?
Cu2 N6 2.089(13) . ?
Cu2 N5 2.199(12) . ?
Cu2 P2 2.252(5) . ?
Cu2 P4 2.304(5) . ?
F1 C87 1.34(8) . ?
F2 C87 1.36(8) . ?
F3 C87 1.35(8) . ?
F4 C88 1.34(8) . ?
F5 C88 1.37(10) . ?
F6 C88 1.34(7) . ?
F1' C87 1.33(8) . ?
F2' C87 1.36(9) . ?
F3' C87 1.36(9) . ?
F4' C88' 1.3(6) . ?
F5' C88' 1.3(6) . ?
F6' C88' 1.3(5) . ?
N1 C5 1.362(17) . ?
N1 C1 1.371(17) . ?
N2 C10 1.330(17) . ?
N2 C6 1.350(16) . ?
N3 C13 1.39(2) . ?
N3 C11 1.406(18) . ?
N4 C12 1.390(18) . ?
N4 C14 1.407(18) . ?
N5 C19 1.332(18) . ?
N5 C23 1.391(19) . ?
N6 C28 1.341(17) . ?
N6 C24 1.405(18) . ?
N7 C31 1.374(19) . ?
N7 C29 1.376(18) . ?
N8 C30 1.333(17) . ?
N8 C32 1.417(18) . ?
O1 S1 1.443(15) . ?
O2 S1 1.456(16) . ?
O3 S1 1.467(18) . ?
O4 S2 1.46(11) . ?
O5 S2 1.48(9) . ?
O6 S2 1.45(6) . ?
O4' S2' 1.45(7) . ?
O5' S2' 1.5(2) . ?
O6' S2' 1.45(7) . ?
P1 C44 1.817(16) . ?
P1 C38 1.857(16) . ?
P1 C37 1.863(14) . ?
P2 C56 1.831(16) . ?
P2 C50 1.848(16) . ?
P2 C37 1.908(14) . ?
P3 C63 1.834(16) . ?
P3 C69 1.837(16) . ?
P3 C62 1.858(14) . ?
P4 C75 1.824(18) . ?
P4 C81 1.836(18) . ?
P4 C62 1.865(14) . ?
S1 C87 1.81(4) . ?
S2 C88 1.78(12) . ?
S2' C88' 1.8(6) . ?
C1 C2 1.41(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(19) . ?
C4 C11 1.45(2) . ?
C5 C6 1.468(19) . ?
C6 C7 1.366(19) . ?
C7 C8 1.440(19) . ?
C7 C12 1.49(2) . ?
C8 C9 1.325(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.42(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C13 C14 1.40(2) . ?
C13 C18 1.43(2) . ?
C14 C15 1.40(2) . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.34(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.33(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.374(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.41(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.44(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.42(2) . ?
C22 C29 1.50(2) . ?
C23 C24 1.49(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.41(2) . ?
C25 C30 1.46(2) . ?
C26 C27 1.43(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.40(2) . ?
C31 C36 1.38(2) . ?
C31 C32 1.40(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.37(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.47(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.40(2) . ?
C38 C39 1.43(2) . ?
C39 C40 1.38(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.40(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.38(2) . ?
C44 C49 1.42(2) . ?
C45 C46 1.42(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.47(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.37(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.39(2) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.346(19) . ?
C50 C55 1.442(19) . ?
C51 C52 1.43(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.36(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.36(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.41(2) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.364(19) . ?
C56 C57 1.44(2) . ?
C57 C58 1.39(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.34(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.46(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.375(19) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C67 1.417(19) . ?
C63 C64 1.44(2) . ?
C64 C65 1.42(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.36(2) . ?
C65 H65 0.9300 . ?
C66 C68 1.31(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.46(2) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C74 1.364(19) . ?
C69 C70 1.412(19) . ?
C70 C71 1.41(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.29(2) . ?
C71 H71 0.9300 . ?
C72 C73 1.40(2) . ?
C72 H72 0.9300 . ?
C73 C74 1.43(2) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.39(2) . ?
C75 C80 1.45(2) . ?
C76 C77 1.41(2) . ?
C76 H76 0.9300 . ?
C77 C78 1.42(2) . ?
C77 H77 0.9300 . ?
C78 C79 1.36(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.41(2) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C86 1.38(2) . ?
C81 C82 1.40(2) . ?
C82 C83 1.41(2) . ?
C82 H82 0.9300 . ?
C83 C84 1.32(2) . ?
C83 H83 0.9300 . ?
C84 C85 1.33(2) . ?
C84 H84 0.9300 . ?
C85 C86 1.40(2) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?

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
N2 Cu1 N1 77.0(5) . . ?
N2 Cu1 P3 122.7(4) . . ?
N1 Cu1 P3 109.3(4) . . ?
N2 Cu1 P1 101.4(4) . . ?
N1 Cu1 P1 97.7(3) . . ?
P3 Cu1 P1 131.88(16) . . ?
N6 Cu2 N5 79.6(5) . . ?
N6 Cu2 P2 122.0(4) . . ?
N5 Cu2 P2 106.1(4) . . ?
N6 Cu2 P4 102.5(4) . . ?
N5 Cu2 P4 99.7(3) . . ?
P2 Cu2 P4 131.43(17) . . ?
C5 N1 C1 118.8(14) . . ?
C5 N1 Cu1 113.1(10) . . ?
C1 N1 Cu1 127.8(11) . . ?
C10 N2 C6 119.0(14) . . ?
C10 N2 Cu1 124.6(11) . . ?
C6 N2 Cu1 115.9(11) . . ?
C13 N3 C11 117.0(14) . . ?
C12 N4 C14 116.2(14) . . ?
C19 N5 C23 118.8(14) . . ?
C19 N5 Cu2 129.6(11) . . ?
C23 N5 Cu2 109.9(10) . . ?
C28 N6 C24 115.2(14) . . ?
C28 N6 Cu2 128.9(11) . . ?
C24 N6 Cu2 115.3(11) . . ?
C31 N7 C29 116.5(15) . . ?
C30 N8 C32 114.8(14) . . ?
C44 P1 C38 103.2(8) . . ?
C44 P1 C37 106.0(7) . . ?
C38 P1 C37 99.2(7) . . ?
C44 P1 Cu1 114.0(6) . . ?
C38 P1 Cu1 105.7(5) . . ?
C37 P1 Cu1 125.6(5) . . ?
C56 P2 C50 101.4(7) . . ?
C56 P2 C37 103.0(7) . . ?
C50 P2 C37 102.0(7) . . ?
C56 P2 Cu2 117.8(6) . . ?
C50 P2 Cu2 107.6(5) . . ?
C37 P2 Cu2 122.1(5) . . ?
C63 P3 C69 103.0(7) . . ?
C63 P3 C62 101.1(7) . . ?
C69 P3 C62 104.9(7) . . ?
C63 P3 Cu1 108.5(5) . . ?
C69 P3 Cu1 116.3(6) . . ?
C62 P3 Cu1 120.6(5) . . ?
C75 P4 C81 105.2(8) . . ?
C75 P4 C62 99.8(7) . . ?
C81 P4 C62 107.0(7) . . ?
C75 P4 Cu2 105.5(6) . . ?
C81 P4 Cu2 113.1(6) . . ?
C62 P4 Cu2 123.9(5) . . ?
O1 S1 O2 113.9(10) . . ?
O1 S1 O3 111.0(11) . . ?
O2 S1 O3 108.9(10) . . ?
O1 S1 C87 108(2) . . ?
O2 S1 C87 106(2) . . ?
O3 S1 C87 108(3) . . ?
O6 S2 O4 114(4) . . ?
O6 S2 O5 104(5) . . ?
O4 S2 O5 107(5) . . ?
O6 S2 C88 112(4) . . ?
O4 S2 C88 108(4) . . ?
O5 S2 C88 111(5) . . ?
O4' S2' O6' 111(6) . . ?
O4' S2' O5' 110(8) . . ?
O6' S2' O5' 110(9) . . ?
O4' S2' C88' 110(10) . . ?
O6' S2' C88' 109(10) . . ?
O5' S2' C88' 107(10) . . ?
N1 C1 C2 121.3(16) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.9(16) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.4(15) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.2(15) . . ?
C5 C4 C11 117.7(15) . . ?
C3 C4 C11 123.8(15) . . ?
N1 C5 C4 122.4(15) . . ?
N1 C5 C6 117.0(14) . . ?
C4 C5 C6 120.6(15) . . ?
N2 C6 C7 122.3(15) . . ?
N2 C6 C5 115.7(15) . . ?
C7 C6 C5 122.0(16) . . ?
C6 C7 C8 118.4(15) . . ?
C6 C7 C12 117.8(16) . . ?
C8 C7 C12 123.6(16) . . ?
C9 C8 C7 118.7(16) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 119.9(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.5(15) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 N3 120.4(15) . . ?
C12 C11 C4 121.2(15) . . ?
N3 C11 C4 118.3(15) . . ?
N4 C12 C11 123.0(15) . . ?
N4 C12 C7 116.5(15) . . ?
C11 C12 C7 120.4(16) . . ?
N3 C13 C14 122.1(15) . . ?
N3 C13 C18 119.0(18) . . ?
C14 C13 C18 118.9(17) . . ?
C15 C14 C13 118.1(16) . . ?
C15 C14 N4 120.7(18) . . ?
C13 C14 N4 121.2(16) . . ?
C14 C15 C16 117.9(18) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 125.0(19) . . ?
C17 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
C18 C17 C16 117.4(19) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C13 122.7(18) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
N5 C19 C20 123.3(16) . . ?
N5 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 119.6(15) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 118.7(15) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 117.2(16) . . ?
C23 C22 C29 118.2(15) . . ?
C21 C22 C29 124.6(16) . . ?
N5 C23 C22 121.9(15) . . ?
N5 C23 C24 119.0(15) . . ?
C22 C23 C24 119.0(16) . . ?
C25 C24 N6 125.4(16) . . ?
C25 C24 C23 120.4(16) . . ?
N6 C24 C23 114.2(16) . . ?
C24 C25 C26 117.2(16) . . ?
C24 C25 C30 122.4(16) . . ?
C26 C25 C30 120.4(16) . . ?
C25 C26 C27 118.6(16) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 119.2(16) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N6 C28 C27 124.4(15) . . ?
N6 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
N7 C29 C30 122.8(16) . . ?
N7 C29 C22 114.9(16) . . ?
C30 C29 C22 122.3(15) . . ?
N8 C30 C29 122.5(15) . . ?
N8 C30 C25 119.6(16) . . ?
C29 C30 C25 117.7(16) . . ?
N7 C31 C36 118.7(18) . . ?
N7 C31 C32 119.7(16) . . ?
C36 C31 C32 121.6(18) . . ?
C31 C32 N8 123.6(16) . . ?
C31 C32 C33 119.6(16) . . ?
N8 C32 C33 116.8(17) . . ?
C34 C33 C32 119.8(18) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 118.9(17) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.3(16) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 119.6(18) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
P1 C37 P2 116.7(7) . . ?
P1 C37 H37A 108.1 . . ?
P2 C37 H37A 108.1 . . ?
P1 C37 H37B 108.1 . . ?
P2 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C43 C38 C39 119.9(15) . . ?
C43 C38 P1 118.2(13) . . ?
C39 C38 P1 121.1(14) . . ?
C40 C39 C38 118.3(17) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C41 C40 C39 119.3(18) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 126.0(19) . . ?
C40 C41 H41 117.0 . . ?
C42 C41 H41 117.0 . . ?
C41 C42 C43 114.4(18) . . ?
C41 C42 H42 122.8 . . ?
C43 C42 H42 122.8 . . ?
C38 C43 C42 122.1(17) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C49 115.9(15) . . ?
C45 C44 P1 119.0(14) . . ?
C49 C44 P1 125.1(14) . . ?
C44 C45 C46 124.3(18) . . ?
C44 C45 H45 117.8 . . ?
C46 C45 H45 117.8 . . ?
C45 C46 C47 116.1(17) . . ?
C45 C46 H46 122.0 . . ?
C47 C46 H46 122.0 . . ?
C48 C47 C46 120.2(17) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.1(19) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 123.2(17) . . ?
C48 C49 H49 118.4 . . ?
C44 C49 H49 118.4 . . ?
C51 C50 C55 115.9(15) . . ?
C51 C50 P2 125.1(13) . . ?
C55 C50 P2 118.2(12) . . ?
C50 C51 C52 123.1(17) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C53 C52 C51 121.6(17) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 116.2(17) . . ?
C52 C53 H53 121.9 . . ?
C54 C53 H53 121.9 . . ?
C53 C54 C55 124.3(16) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
C54 C55 C50 118.8(15) . . ?
C54 C55 H55 120.6 . . ?
C50 C55 H55 120.6 . . ?
C61 C56 C57 119.2(15) . . ?
C61 C56 P2 123.1(13) . . ?
C57 C56 P2 117.6(13) . . ?
C58 C57 C56 119.8(16) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C57 120.7(18) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 119.6(17) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 119.3(16) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C56 C61 C60 120.9(16) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
P3 C62 P4 117.9(8) . . ?
P3 C62 H62A 107.8 . . ?
P4 C62 H62A 107.8 . . ?
P3 C62 H62B 107.8 . . ?
P4 C62 H62B 107.8 . . ?
H62A C62 H62B 107.2 . . ?
C67 C63 C64 117.4(15) . . ?
C67 C63 P3 119.2(13) . . ?
C64 C63 P3 122.5(13) . . ?
C65 C64 C63 120.0(16) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.8(18) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C68 C66 C65 122.9(19) . . ?
C68 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C63 C67 C68 118.8(15) . . ?
C63 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
C66 C68 C67 121.0(17) . . ?
C66 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C74 C69 C70 117.4(15) . . ?
C74 C69 P3 119.7(13) . . ?
C70 C69 P3 122.8(13) . . ?
C71 C70 C69 120.0(16) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C70 123.2(18) . . ?
C72 C71 H71 118.4 . . ?
C70 C71 H71 118.4 . . ?
C71 C72 C73 118.3(18) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C72 C73 C74 120.8(17) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C69 C74 C73 119.9(17) . . ?
C69 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C80 115.4(16) . . ?
C76 C75 P4 121.8(14) . . ?
C80 C75 P4 122.5(14) . . ?
C75 C76 C77 121.6(18) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C78 116.9(19) . . ?
C76 C77 H77 121.6 . . ?
C78 C77 H77 121.6 . . ?
C79 C78 C77 127(2) . . ?
C79 C78 H78 116.7 . . ?
C77 C78 H78 116.7 . . ?
C78 C79 C80 113(2) . . ?
C78 C79 H79 123.5 . . ?
C80 C79 H79 123.5 . . ?
C79 C80 C75 125.9(18) . . ?
C79 C80 H80 117.0 . . ?
C75 C80 H80 117.0 . . ?
C86 C81 C82 114.6(16) . . ?
C86 C81 P4 118.9(14) . . ?
C82 C81 P4 126.4(14) . . ?
C81 C82 C83 122.9(17) . . ?
C81 C82 H82 118.5 . . ?
C83 C82 H82 118.5 . . ?
C84 C83 C82 116.7(18) . . ?
C84 C83 H83 121.7 . . ?
C82 C83 H83 121.7 . . ?
C83 C84 C85 125.5(19) . . ?
C83 C84 H84 117.3 . . ?
C85 C84 H84 117.3 . . ?
C84 C85 C86 117.3(19) . . ?
C84 C85 H85 121.3 . . ?
C86 C85 H85 121.3 . . ?
C81 C86 C85 123.0(18) . . ?
C81 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
F1' C87 F1 134(5) . . ?
F1' C87 F3 59(5) . . ?
F1 C87 F3 114(6) . . ?
F1' C87 F3' 108(8) . . ?
F1 C87 F3' 49(6) . . ?
F3 C87 F3' 145(5) . . ?
F1' C87 F2 54(4) . . ?
F1 C87 F2 110(8) . . ?
F3 C87 F2 112(6) . . ?
F3' C87 F2 63(7) . . ?
F1' C87 F2' 105(7) . . ?
F1 C87 F2' 60(5) . . ?
F3 C87 F2' 56(5) . . ?
F3' C87 F2' 105(8) . . ?
F2 C87 F2' 142(5) . . ?
F1' C87 S1 115(4) . . ?
F1 C87 S1 110(4) . . ?
F3 C87 S1 104(5) . . ?
F3' C87 S1 111(5) . . ?
F2 C87 S1 105(4) . . ?
F2' C87 S1 113(5) . . ?
F6 C88 F4 112(6) . . ?
F6 C88 F5 108(7) . . ?
F4 C88 F5 108(7) . . ?
F6 C88 S2 110(6) . . ?
F4 C88 S2 110(6) . . ?
F5 C88 S2 109(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C5 -8.6(10) . . . . ?
P3 Cu1 N1 C5 -129.1(10) . . . . ?
P1 Cu1 N1 C5 91.4(10) . . . . ?
N2 Cu1 N1 C1 177.3(14) . . . . ?
P3 Cu1 N1 C1 56.9(13) . . . . ?
P1 Cu1 N1 C1 -82.7(13) . . . . ?
N1 Cu1 N2 C10 -178.4(13) . . . . ?
P3 Cu1 N2 C10 -73.6(13) . . . . ?
P1 Cu1 N2 C10 86.3(13) . . . . ?
N1 Cu1 N2 C6 9.9(11) . . . . ?
P3 Cu1 N2 C6 114.7(10) . . . . ?
P1 Cu1 N2 C6 -85.4(11) . . . . ?
N6 Cu2 N5 C19 176.1(15) . . . . ?
P2 Cu2 N5 C19 -63.5(14) . . . . ?
P4 Cu2 N5 C19 75.0(14) . . . . ?
N6 Cu2 N5 C23 11.7(10) . . . . ?
P2 Cu2 N5 C23 132.2(10) . . . . ?
P4 Cu2 N5 C23 -89.4(10) . . . . ?
N5 Cu2 N6 C28 176.4(15) . . . . ?
P2 Cu2 N6 C28 73.8(15) . . . . ?
P4 Cu2 N6 C28 -85.9(14) . . . . ?
N5 Cu2 N6 C24 -13.0(11) . . . . ?
P2 Cu2 N6 C24 -115.5(11) . . . . ?
P4 Cu2 N6 C24 84.7(11) . . . . ?
N2 Cu1 P1 C44 149.5(7) . . . . ?
N1 Cu1 P1 C44 71.3(7) . . . . ?
P3 Cu1 P1 C44 -53.4(6) . . . . ?
N2 Cu1 P1 C38 36.8(7) . . . . ?
N1 Cu1 P1 C38 -41.3(7) . . . . ?
P3 Cu1 P1 C38 -166.0(6) . . . . ?
N2 Cu1 P1 C37 -77.0(7) . . . . ?
N1 Cu1 P1 C37 -155.2(7) . . . . ?
P3 Cu1 P1 C37 80.1(6) . . . . ?
N6 Cu2 P2 C56 -7.3(7) . . . . ?
N5 Cu2 P2 C56 -94.9(7) . . . . ?
P4 Cu2 P2 C56 145.9(6) . . . . ?
N6 Cu2 P2 C50 106.5(7) . . . . ?
N5 Cu2 P2 C50 18.9(7) . . . . ?
P4 Cu2 P2 C50 -100.3(6) . . . . ?
N6 Cu2 P2 C37 -136.4(7) . . . . ?
N5 Cu2 P2 C37 136.0(6) . . . . ?
P4 Cu2 P2 C37 16.8(6) . . . . ?
N2 Cu1 P3 C63 -104.8(7) . . . . ?
N1 Cu1 P3 C63 -18.2(7) . . . . ?
P1 Cu1 P3 C63 102.1(6) . . . . ?
N2 Cu1 P3 C69 10.7(7) . . . . ?
N1 Cu1 P3 C69 97.3(7) . . . . ?
P1 Cu1 P3 C69 -142.4(5) . . . . ?
N2 Cu1 P3 C62 139.4(7) . . . . ?
N1 Cu1 P3 C62 -133.9(7) . . . . ?
P1 Cu1 P3 C62 -13.7(6) . . . . ?
N6 Cu2 P4 C75 -38.0(8) . . . . ?
N5 Cu2 P4 C75 43.3(8) . . . . ?
P2 Cu2 P4 C75 165.1(7) . . . . ?
N6 Cu2 P4 C81 -152.4(7) . . . . ?
N5 Cu2 P4 C81 -71.1(7) . . . . ?
P2 Cu2 P4 C81 50.6(6) . . . . ?
N6 Cu2 P4 C62 75.5(7) . . . . ?
N5 Cu2 P4 C62 156.9(7) . . . . ?
P2 Cu2 P4 C62 -81.4(6) . . . . ?
C5 N1 C1 C2 -1(2) . . . . ?
Cu1 N1 C1 C2 172.3(12) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C4 C11 -175.2(15) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
Cu1 N1 C5 C4 -173.4(12) . . . . ?
C1 N1 C5 C6 -178.8(14) . . . . ?
Cu1 N1 C5 C6 6.5(17) . . . . ?
C3 C4 C5 N1 0(2) . . . . ?
C11 C4 C5 N1 174.1(14) . . . . ?
C3 C4 C5 C6 -179.5(15) . . . . ?
C11 C4 C5 C6 -6(2) . . . . ?
C10 N2 C6 C7 -3(2) . . . . ?
Cu1 N2 C6 C7 169.1(12) . . . . ?
C10 N2 C6 C5 178.2(14) . . . . ?
Cu1 N2 C6 C5 -9.6(17) . . . . ?
N1 C5 C6 N2 2(2) . . . . ?
C4 C5 C6 N2 -178.3(14) . . . . ?
N1 C5 C6 C7 -176.9(15) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
N2 C6 C7 C8 6(2) . . . . ?
C5 C6 C7 C8 -175.1(15) . . . . ?
N2 C6 C7 C12 -179.4(14) . . . . ?
C5 C6 C7 C12 -1(2) . . . . ?
C6 C7 C8 C9 -6(2) . . . . ?
C12 C7 C8 C9 179.9(16) . . . . ?
C7 C8 C9 C10 3(3) . . . . ?
C6 N2 C10 C9 0(2) . . . . ?
Cu1 N2 C10 C9 -171.6(12) . . . . ?
C8 C9 C10 N2 0(3) . . . . ?
C13 N3 C11 C12 -1(2) . . . . ?
C13 N3 C11 C4 -177.9(14) . . . . ?
C5 C4 C11 C12 7(2) . . . . ?
C3 C4 C11 C12 -179.9(16) . . . . ?
C5 C4 C11 N3 -176.4(14) . . . . ?
C3 C4 C11 N3 -3(2) . . . . ?
C14 N4 C12 C11 -1(2) . . . . ?
C14 N4 C12 C7 -177.9(13) . . . . ?
N3 C11 C12 N4 1(3) . . . . ?
C4 C11 C12 N4 178.2(15) . . . . ?
N3 C11 C12 C7 178.5(15) . . . . ?
C4 C11 C12 C7 -5(2) . . . . ?
C6 C7 C12 N4 178.9(14) . . . . ?
C8 C7 C12 N4 -7(2) . . . . ?
C6 C7 C12 C11 2(2) . . . . ?
C8 C7 C12 C11 175.7(16) . . . . ?
C11 N3 C13 C14 0(2) . . . . ?
C11 N3 C13 C18 -178.2(15) . . . . ?
N3 C13 C14 C15 179.9(16) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
N3 C13 C14 N4 1(2) . . . . ?
C18 C13 C14 N4 178.9(15) . . . . ?
C12 N4 C14 C15 -179.5(16) . . . . ?
C12 N4 C14 C13 0(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
N4 C14 C15 C16 179.4(15) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C13 -2(3) . . . . ?
N3 C13 C18 C17 -178.9(17) . . . . ?
C14 C13 C18 C17 3(3) . . . . ?
C23 N5 C19 C20 -8(2) . . . . ?
Cu2 N5 C19 C20 -171.1(12) . . . . ?
N5 C19 C20 C21 9(3) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C20 C21 C22 C29 -178.8(16) . . . . ?
C19 N5 C23 C22 3(2) . . . . ?
Cu2 N5 C23 C22 169.2(13) . . . . ?
C19 N5 C23 C24 -175.6(15) . . . . ?
Cu2 N5 C23 C24 -9.3(18) . . . . ?
C21 C22 C23 N5 1(2) . . . . ?
C29 C22 C23 N5 179.6(15) . . . . ?
C21 C22 C23 C24 179.6(15) . . . . ?
C29 C22 C23 C24 -2(2) . . . . ?
C28 N6 C24 C25 2(2) . . . . ?
Cu2 N6 C24 C25 -170.1(14) . . . . ?
C28 N6 C24 C23 -176.2(14) . . . . ?
Cu2 N6 C24 C23 11.8(18) . . . . ?
N5 C23 C24 C25 -179.2(15) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
N5 C23 C24 N6 -1(2) . . . . ?
C22 C23 C24 N6 -179.6(14) . . . . ?
N6 C24 C25 C26 -1(3) . . . . ?
C23 C24 C25 C26 177.0(16) . . . . ?
N6 C24 C25 C30 -178.5(15) . . . . ?
C23 C24 C25 C30 -1(3) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C30 C25 C26 C27 178.0(15) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C24 N6 C28 C27 -2(2) . . . . ?
Cu2 N6 C28 C27 168.4(13) . . . . ?
C26 C27 C28 N6 2(3) . . . . ?
C31 N7 C29 C30 2(2) . . . . ?
C31 N7 C29 C22 -178.3(14) . . . . ?
C23 C22 C29 N7 179.8(15) . . . . ?
C21 C22 C29 N7 -2(2) . . . . ?
C23 C22 C29 C30 0(2) . . . . ?
C21 C22 C29 C30 178.3(17) . . . . ?
C32 N8 C30 C29 1(2) . . . . ?
C32 N8 C30 C25 176.7(14) . . . . ?
N7 C29 C30 N8 -3(3) . . . . ?
C22 C29 C30 N8 177.0(15) . . . . ?
N7 C29 C30 C25 -178.2(15) . . . . ?
C22 C29 C30 C25 2(2) . . . . ?
C24 C25 C30 N8 -176.8(16) . . . . ?
C26 C25 C30 N8 6(2) . . . . ?
C24 C25 C30 C29 -1(3) . . . . ?
C26 C25 C30 C29 -178.8(16) . . . . ?
C29 N7 C31 C36 -179.9(15) . . . . ?
C29 N7 C31 C32 1(2) . . . . ?
N7 C31 C32 N8 -2(3) . . . . ?
C36 C31 C32 N8 178.6(15) . . . . ?
N7 C31 C32 C33 178.0(16) . . . . ?
C36 C31 C32 C33 -1(3) . . . . ?
C30 N8 C32 C31 1(2) . . . . ?
C30 N8 C32 C33 -179.3(15) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
N8 C32 C33 C34 -175.9(15) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C34 C35 C36 C31 3(3) . . . . ?
N7 C31 C36 C35 178.4(16) . . . . ?
C32 C31 C36 C35 -2(3) . . . . ?
C44 P1 C37 P2 47.3(10) . . . . ?
C38 P1 C37 P2 154.0(8) . . . . ?
Cu1 P1 C37 P2 -89.1(8) . . . . ?
C56 P2 C37 P1 -90.4(9) . . . . ?
C50 P2 C37 P1 164.8(8) . . . . ?
Cu2 P2 C37 P1 44.9(10) . . . . ?
C44 P1 C38 C43 156.3(13) . . . . ?
C37 P1 C38 C43 47.3(14) . . . . ?
Cu1 P1 C38 C43 -83.8(13) . . . . ?
C44 P1 C38 C39 -34.4(15) . . . . ?
C37 P1 C38 C39 -143.3(13) . . . . ?
Cu1 P1 C38 C39 85.6(13) . . . . ?
C43 C38 C39 C40 -1(2) . . . . ?
P1 C38 C39 C40 -170.2(12) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C39 C38 C43 C42 1(3) . . . . ?
P1 C38 C43 C42 170.3(13) . . . . ?
C41 C42 C43 C38 -1(2) . . . . ?
C38 P1 C44 C45 137.3(13) . . . . ?
C37 P1 C44 C45 -118.9(13) . . . . ?
Cu1 P1 C44 C45 23.2(14) . . . . ?
C38 P1 C44 C49 -42.9(15) . . . . ?
C37 P1 C44 C49 60.9(15) . . . . ?
Cu1 P1 C44 C49 -157.0(12) . . . . ?
C49 C44 C45 C46 3(2) . . . . ?
P1 C44 C45 C46 -176.8(13) . . . . ?
C44 C45 C46 C47 -5(2) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 2(3) . . . . ?
C47 C48 C49 C44 -3(2) . . . . ?
C45 C44 C49 C48 1(2) . . . . ?
P1 C44 C49 C48 -179.2(12) . . . . ?
C56 P2 C50 C51 -148.6(15) . . . . ?
C37 P2 C50 C51 -42.5(16) . . . . ?
Cu2 P2 C50 C51 87.0(14) . . . . ?
C56 P2 C50 C55 41.6(13) . . . . ?
C37 P2 C50 C55 147.7(12) . . . . ?
Cu2 P2 C50 C55 -82.8(12) . . . . ?
C55 C50 C51 C52 -1(2) . . . . ?
P2 C50 C51 C52 -170.8(12) . . . . ?
C50 C51 C52 C53 -1(3) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C52 C53 C54 C55 0(3) . . . . ?
C53 C54 C55 C50 -2(2) . . . . ?
C51 C50 C55 C54 2(2) . . . . ?
P2 C50 C55 C54 173.2(12) . . . . ?
C50 P2 C56 C61 67.1(14) . . . . ?
C37 P2 C56 C61 -38.2(14) . . . . ?
Cu2 P2 C56 C61 -175.8(11) . . . . ?
C50 P2 C56 C57 -111.5(12) . . . . ?
C37 P2 C56 C57 143.2(12) . . . . ?
Cu2 P2 C56 C57 5.6(14) . . . . ?
C61 C56 C57 C58 4(2) . . . . ?
P2 C56 C57 C58 -177.7(12) . . . . ?
C56 C57 C58 C59 -5(3) . . . . ?
C57 C58 C59 C60 6(3) . . . . ?
C58 C59 C60 C61 -7(3) . . . . ?
C57 C56 C61 C60 -4(2) . . . . ?
P2 C56 C61 C60 177.2(12) . . . . ?
C59 C60 C61 C56 6(2) . . . . ?
C63 P3 C62 P4 -168.3(9) . . . . ?
C69 P3 C62 P4 85.0(10) . . . . ?
Cu1 P3 C62 P4 -48.7(10) . . . . ?
C75 P4 C62 P3 -151.5(9) . . . . ?
C81 P4 C62 P3 -42.2(11) . . . . ?
Cu2 P4 C62 P3 92.2(9) . . . . ?
C69 P3 C63 C67 -39.4(14) . . . . ?
C62 P3 C63 C67 -147.7(12) . . . . ?
Cu1 P3 C63 C67 84.5(12) . . . . ?
C69 P3 C63 C64 151.4(13) . . . . ?
C62 P3 C63 C64 43.1(14) . . . . ?
Cu1 P3 C63 C64 -84.7(13) . . . . ?
C67 C63 C64 C65 1(2) . . . . ?
P3 C63 C64 C65 170.5(13) . . . . ?
C63 C64 C65 C66 3(3) . . . . ?
C64 C65 C66 C68 -5(3) . . . . ?
C64 C63 C67 C68 -3(2) . . . . ?
P3 C63 C67 C68 -172.7(12) . . . . ?
C65 C66 C68 C67 3(3) . . . . ?
C63 C67 C68 C66 1(3) . . . . ?
C63 P3 C69 C74 103.7(14) . . . . ?
C62 P3 C69 C74 -150.8(13) . . . . ?
Cu1 P3 C69 C74 -14.8(15) . . . . ?
C63 P3 C69 C70 -72.3(14) . . . . ?
C62 P3 C69 C70 33.1(14) . . . . ?
Cu1 P3 C69 C70 169.1(11) . . . . ?
C74 C69 C70 C71 6(2) . . . . ?
P3 C69 C70 C71 -177.4(11) . . . . ?
C69 C70 C71 C72 -1(3) . . . . ?
C70 C71 C72 C73 -5(3) . . . . ?
C71 C72 C73 C74 5(3) . . . . ?
C70 C69 C74 C73 -6(2) . . . . ?
P3 C69 C74 C73 178.1(12) . . . . ?
C72 C73 C74 C69 0(3) . . . . ?
C81 P4 C75 C76 -154.0(15) . . . . ?
C62 P4 C75 C76 -43.3(16) . . . . ?
Cu2 P4 C75 C76 86.2(15) . . . . ?
C81 P4 C75 C80 32.1(16) . . . . ?
C62 P4 C75 C80 142.8(14) . . . . ?
Cu2 P4 C75 C80 -87.7(14) . . . . ?
C80 C75 C76 C77 5(3) . . . . ?
P4 C75 C76 C77 -169.7(14) . . . . ?
C75 C76 C77 C78 -9(3) . . . . ?
C76 C77 C78 C79 6(3) . . . . ?
C77 C78 C79 C80 0(3) . . . . ?
C78 C79 C80 C75 -5(3) . . . . ?
C76 C75 C80 C79 2(3) . . . . ?
P4 C75 C80 C79 176.8(15) . . . . ?
C75 P4 C81 C86 -142.6(13) . . . . ?
C62 P4 C81 C86 111.9(14) . . . . ?
Cu2 P4 C81 C86 -28.0(15) . . . . ?
C75 P4 C81 C82 40.6(16) . . . . ?
C62 P4 C81 C82 -64.8(16) . . . . ?
Cu2 P4 C81 C82 155.3(13) . . . . ?
C86 C81 C82 C83 2(2) . . . . ?
P4 C81 C82 C83 179.0(12) . . . . ?
C81 C82 C83 C84 -1(3) . . . . ?
C82 C83 C84 C85 -1(3) . . . . ?
C83 C84 C85 C86 0(3) . . . . ?
C82 C81 C86 C85 -2(2) . . . . ?
P4 C81 C86 C85 -179.6(13) . . . . ?
C84 C85 C86 C81 1(3) . . . . ?
O1 S1 C87 F1' 2(8) . . . . ?
O2 S1 C87 F1' 125(7) . . . . ?
O3 S1 C87 F1' -118(8) . . . . ?
O1 S1 C87 F1 178(6) . . . . ?
O2 S1 C87 F1 -60(7) . . . . ?
O3 S1 C87 F1 57(7) . . . . ?
O1 S1 C87 F3 -59(4) . . . . ?
O2 S1 C87 F3 64(4) . . . . ?
O3 S1 C87 F3 -180(4) . . . . ?
O1 S1 C87 F3' 125(8) . . . . ?
O2 S1 C87 F3' -112(8) . . . . ?
O3 S1 C87 F3' 5(9) . . . . ?
O1 S1 C87 F2 59(7) . . . . ?
O2 S1 C87 F2 -178(5) . . . . ?
O3 S1 C87 F2 -61(6) . . . . ?
O1 S1 C87 F2' -118(7) . . . . ?
O2 S1 C87 F2' 5(8) . . . . ?
O3 S1 C87 F2' 122(7) . . . . ?
O6 S2 C88 F6 -36(7) . . . . ?
O4 S2 C88 F6 -162(6) . . . . ?
O5 S2 C88 F6 80(7) . . . . ?
O6 S2 C88 F4 -159(5) . . . . ?
O4 S2 C88 F4 74(6) . . . . ?
O5 S2 C88 F4 -43(7) . . . . ?
O6 S2 C88 F5 82(6) . . . . ?
O4 S2 C88 F5 -45(7) . . . . ?
O5 S2 C88 F5 -162(6) . . . . ?
O4' S2' C88' F4' -46(28) . . . . ?
O6' S2' C88' F4' 76(30) . . . . ?
O5' S2' C88' F4' -165(23) . . . . ?
O4' S2' C88' F6' 74(44) . . . . ?
O6' S2' C88' F6' -164(32) . . . . ?
O5' S2' C88' F6' -45(43) . . . . ?
O4' S2' C88' F5' -167(28) . . . . ?
O6' S2' C88' F5' -45(42) . . . . ?
O5' S2' C88' F5' 73(34) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_160329d
_database_code_depnum_ccdc_archive 'CCDC 1912910'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H60 Cu2 F6 N8 O6 P4 S2'
_chemical_formula_weight         1658.44

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   13.0082(12)
_cell_length_b                   23.906(2)
_cell_length_c                   26.452(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.248(3)
_cell_angle_gamma                90.00
_cell_volume                     8068.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3308
_cell_measurement_theta_min      2.182
_cell_measurement_theta_max      21.415

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20331
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7114
_reflns_number_gt                3766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7114
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50571(4) 0.56279(2) 0.56831(2) 0.0407(2) Uani 1 1 d . . .
P1 P 0.35662(9) 0.56247(5) 0.50749(4) 0.0372(3) Uani 1 1 d . . .
P2 P 0.67204(10) 0.54065(5) 0.56842(5) 0.0393(3) Uani 1 1 d . . .
S1 S 0.2413(17) 0.3799(10) 0.6305(11) 0.097(5) Uani 0.64(2) 1 d P A 1
F1 F 0.1224(11) 0.4635(4) 0.6393(7) 0.129(5) Uani 0.64(2) 1 d P A 1
F2 F 0.061(4) 0.409(2) 0.576(2) 0.167(19) Uani 0.64(2) 1 d P A 1
F3 F 0.0592(12) 0.3836(3) 0.6543(7) 0.134(5) Uani 0.64(2) 1 d P A 1
S1' S 0.207(3) 0.3877(17) 0.6255(18) 0.092(9) Uani 0.36(2) 1 d P A 2
F1' F 0.0660(19) 0.3926(11) 0.5413(11) 0.142(8) Uani 0.36(2) 1 d P A 2
F2' F 0.0026(16) 0.3852(6) 0.6089(13) 0.116(9) Uani 0.36(2) 1 d P A 2
F3' F 0.0662(15) 0.4628(7) 0.5927(12) 0.115(8) Uani 0.36(2) 1 d P A 2
N1 N 0.4487(3) 0.55813(16) 0.63669(14) 0.0414(9) Uani 1 1 d . . .
N2 N 0.5032(3) 0.64836(15) 0.58794(14) 0.0405(10) Uani 1 1 d . . .
N3 N 0.3322(3) 0.6753(2) 0.76288(16) 0.0627(12) Uani 1 1 d . . .
N4 N 0.3842(3) 0.76984(18) 0.71017(17) 0.0623(12) Uani 1 1 d . . .
O1 O 0.290(11) 0.415(5) 0.598(4) 0.099(19) Uani 0.64(2) 1 d P A 1
O2 O 0.2826(14) 0.3852(5) 0.6850(4) 0.110(4) Uani 0.64(2) 1 d P A 1
O3 O 0.213(6) 0.322(2) 0.619(2) 0.109(8) Uani 0.64(2) 1 d P A 1
O1' O 0.28(2) 0.421(9) 0.602(8) 0.10(3) Uani 0.36(2) 1 d P A 2
O2' O 0.207(2) 0.4020(11) 0.6782(10) 0.122(10) Uani 0.36(2) 1 d P A 2
O3' O 0.218(10) 0.332(4) 0.604(4) 0.111(15) Uani 0.36(2) 1 d P A 2
C1 C 0.4174(4) 0.5138(2) 0.65879(19) 0.0521(13) Uani 1 1 d . . .
H1 H 0.4271 0.4789 0.6449 0.062 Uiso 1 1 calc R . .
C2 C 0.3709(5) 0.5161(2) 0.7015(2) 0.0682(17) Uani 1 1 d . . .
H2 H 0.3502 0.4834 0.7156 0.082 Uiso 1 1 calc R . .
C3 C 0.3557(4) 0.5664(2) 0.7228(2) 0.0643(15) Uani 1 1 d . . .
H3 H 0.3260 0.5686 0.7520 0.077 Uiso 1 1 calc R . .
C4 C 0.3856(4) 0.6146(2) 0.69986(17) 0.0424(12) Uani 1 1 d . . .
C5 C 0.4319(3) 0.60881(19) 0.65710(16) 0.0362(11) Uani 1 1 d . . .
C6 C 0.4599(3) 0.65756(18) 0.63032(17) 0.0385(11) Uani 1 1 d . . .
C7 C 0.4416(4) 0.7114(2) 0.64735(18) 0.0458(12) Uani 1 1 d . . .
C8 C 0.4686(4) 0.7569(2) 0.6201(2) 0.0573(14) Uani 1 1 d . . .
H8 H 0.4589 0.7932 0.6308 0.069 Uiso 1 1 calc R . .
C9 C 0.5101(4) 0.7472(2) 0.5768(2) 0.0633(16) Uani 1 1 d . . .
H9 H 0.5261 0.7770 0.5571 0.076 Uiso 1 1 calc R . .
C10 C 0.5275(4) 0.6933(2) 0.56298(19) 0.0526(14) Uani 1 1 d . . .
H10 H 0.5582 0.6878 0.5344 0.063 Uiso 1 1 calc R . .
C11 C 0.3708(4) 0.6703(2) 0.71927(17) 0.0445(12) Uani 1 1 d . . .
C12 C 0.3973(4) 0.7172(2) 0.69382(18) 0.0442(12) Uani 1 1 d . . .
C13 C 0.3209(4) 0.7267(3) 0.7782(2) 0.0722(18) Uani 1 1 d . . .
H13 H 0.2948 0.7316 0.8082 0.087 Uiso 1 1 calc R . .
C14 C 0.3447(5) 0.7736(3) 0.7532(2) 0.0748(18) Uani 1 1 d . . .
H14 H 0.3332 0.8087 0.7662 0.090 Uiso 1 1 calc R . .
C15 C 0.2858(3) 0.49835(18) 0.48386(16) 0.0413(12) Uani 1 1 d . . .
H15A H 0.2125 0.5081 0.4723 0.050 Uiso 1 1 calc R . .
H15B H 0.2896 0.4731 0.5129 0.050 Uiso 1 1 calc R . .
C16 C 0.2578(4) 0.5990(2) 0.53589(18) 0.0455(12) Uani 1 1 d . . .
C17 C 0.2503(4) 0.6571(2) 0.5345(2) 0.0605(15) Uani 1 1 d . . .
H17 H 0.2916 0.6776 0.5162 0.073 Uiso 1 1 calc R . .
C18 C 0.1827(5) 0.6844(3) 0.5598(3) 0.083(2) Uani 1 1 d . . .
H18 H 0.1765 0.7231 0.5575 0.100 Uiso 1 1 calc R . .
C19 C 0.1240(6) 0.6551(4) 0.5887(3) 0.117(3) Uani 1 1 d . . .
H19 H 0.0793 0.6740 0.6063 0.141 Uiso 1 1 calc R . .
C20 C 0.1314(5) 0.5986(3) 0.5914(3) 0.104(3) Uani 1 1 d . . .
H20 H 0.0913 0.5786 0.6107 0.125 Uiso 1 1 calc R . .
C21 C 0.1991(4) 0.5703(2) 0.5652(2) 0.0694(17) Uani 1 1 d . . .
H21 H 0.2045 0.5316 0.5676 0.083 Uiso 1 1 calc R . .
C22 C 0.3647(4) 0.60429(18) 0.45098(18) 0.0446(12) Uani 1 1 d . . .
C23 C 0.2773(5) 0.6280(2) 0.4199(2) 0.0645(16) Uani 1 1 d . . .
H23 H 0.2107 0.6210 0.4263 0.077 Uiso 1 1 calc R . .
C24 C 0.2901(6) 0.6619(2) 0.3796(2) 0.086(2) Uani 1 1 d . . .
H24 H 0.2318 0.6782 0.3589 0.103 Uiso 1 1 calc R . .
C25 C 0.3867(8) 0.6717(3) 0.3698(3) 0.102(3) Uani 1 1 d . . .
H25 H 0.3940 0.6944 0.3421 0.122 Uiso 1 1 calc R . .
C26 C 0.4747(6) 0.6485(3) 0.4001(3) 0.083(2) Uani 1 1 d . . .
H26 H 0.5410 0.6560 0.3935 0.100 Uiso 1 1 calc R . .
C27 C 0.4631(4) 0.6144(2) 0.4403(2) 0.0585(15) Uani 1 1 d . . .
H27 H 0.5217 0.5979 0.4605 0.070 Uiso 1 1 calc R . .
C28 C 0.7437(3) 0.6064(2) 0.5680(2) 0.0470(13) Uani 1 1 d . . .
C29 C 0.7594(4) 0.6303(2) 0.5230(2) 0.0637(16) Uani 1 1 d . . .
H29 H 0.7387 0.6111 0.4921 0.076 Uiso 1 1 calc R . .
C30 C 0.8056(5) 0.6827(3) 0.5226(3) 0.086(2) Uani 1 1 d . . .
H30 H 0.8147 0.6988 0.4918 0.103 Uiso 1 1 calc R . .
C31 C 0.8373(5) 0.7101(3) 0.5683(3) 0.097(2) Uani 1 1 d . . .
H31 H 0.8705 0.7446 0.5688 0.117 Uiso 1 1 calc R . .
C32 C 0.8211(5) 0.6876(3) 0.6129(3) 0.082(2) Uani 1 1 d . . .
H32 H 0.8425 0.7068 0.6437 0.098 Uiso 1 1 calc R . .
C33 C 0.7738(4) 0.6371(2) 0.6129(2) 0.0668(16) Uani 1 1 d . . .
H33 H 0.7611 0.6227 0.6438 0.080 Uiso 1 1 calc R . .
C34 C 0.7428(4) 0.5054(2) 0.62577(19) 0.0474(12) Uani 1 1 d . . .
C35 C 0.8502(5) 0.5068(3) 0.6386(2) 0.0748(17) Uani 1 1 d . . .
H35 H 0.8883 0.5264 0.6181 0.090 Uiso 1 1 calc R . .
C36 C 0.9016(5) 0.4788(3) 0.6820(3) 0.099(2) Uani 1 1 d . . .
H36 H 0.9744 0.4796 0.6903 0.119 Uiso 1 1 calc R . .
C37 C 0.8482(6) 0.4506(3) 0.7123(2) 0.092(2) Uani 1 1 d . . .
H37 H 0.8839 0.4317 0.7412 0.110 Uiso 1 1 calc R . .
C38 C 0.7406(6) 0.4496(2) 0.7003(2) 0.0693(17) Uani 1 1 d . . .
H38 H 0.7030 0.4300 0.7210 0.083 Uiso 1 1 calc R . .
C39 C 0.6897(4) 0.4773(2) 0.65816(19) 0.0518(13) Uani 1 1 d . . .
H39 H 0.6168 0.4772 0.6509 0.062 Uiso 1 1 calc R . .
C40 C 0.116(3) 0.4110(11) 0.6245(12) 0.109(8) Uani 0.64(2) 1 d P A 1
C40' C 0.082(10) 0.408(5) 0.591(7) 0.11(3) Uani 0.36(2) 1 d 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
Cu1 N1 2.088(4) . ?
Cu1 N2 2.112(4) . ?
Cu1 P2 2.2269(13) . ?
Cu1 P1 2.2655(13) . ?
P1 C22 1.818(5) . ?
P1 C16 1.832(5) . ?
P1 C15 1.835(4) . ?
P2 C34 1.820(5) . ?
P2 C28 1.829(5) . ?
P2 C15 1.838(4) 5_666 ?
S1 O1 1.43(11) . ?
S1 O2 1.44(3) . ?
S1 O3 1.45(6) . ?
S1 C40 1.77(4) . ?
F1 C40 1.31(2) . ?
F2 C40 1.33(7) . ?
F3 C40 1.35(2) . ?
S1' O2' 1.44(5) . ?
S1' O1' 1.45(19) . ?
S1' O3' 1.46(11) . ?
S1' C40' 1.76(15) . ?
F1' C40' 1.35(18) . ?
F2' C40' 1.33(10) . ?
F3' C40' 1.33(13) . ?
N1 C1 1.313(5) . ?
N1 C5 1.361(5) . ?
N2 C10 1.331(5) . ?
N2 C6 1.367(5) . ?
N3 C13 1.312(6) . ?
N3 C11 1.350(5) . ?
N4 C14 1.340(6) . ?
N4 C12 1.352(5) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C11 1.454(6) . ?
C5 C6 1.447(6) . ?
C6 C7 1.398(6) . ?
C7 C8 1.389(6) . ?
C7 C12 1.462(6) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C13 C14 1.369(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 P2 1.838(4) 5_666 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.373(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.385(6) . ?
C22 C23 1.387(7) . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.370(7) . ?
C28 C33 1.387(7) . ?
C29 C30 1.390(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.349(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.355(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.372(7) . ?
C34 C39 1.377(6) . ?
C35 C36 1.383(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.340(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.374(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.353(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?

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 Cu1 N2 79.25(14) . . ?
N1 Cu1 P2 119.71(11) . . ?
N2 Cu1 P2 106.94(10) . . ?
N1 Cu1 P1 102.44(11) . . ?
N2 Cu1 P1 97.22(11) . . ?
P2 Cu1 P1 134.20(5) . . ?
C22 P1 C16 103.5(2) . . ?
C22 P1 C15 106.6(2) . . ?
C16 P1 C15 101.1(2) . . ?
C22 P1 Cu1 113.78(17) . . ?
C16 P1 Cu1 106.20(16) . . ?
C15 P1 Cu1 123.26(16) . . ?
C34 P2 C28 103.2(2) . . ?
C34 P2 C15 102.5(2) . 5_666 ?
C28 P2 C15 101.8(2) . 5_666 ?
C34 P2 Cu1 116.37(17) . . ?
C28 P2 Cu1 106.98(15) . . ?
C15 P2 Cu1 123.51(15) 5_666 . ?
O1 S1 O2 115(5) . . ?
O1 S1 O3 123(6) . . ?
O2 S1 O3 109(3) . . ?
O1 S1 C40 102(7) . . ?
O2 S1 C40 102.1(18) . . ?
O3 S1 C40 101(3) . . ?
O2' S1' O1' 114(9) . . ?
O2' S1' O3' 128(4) . . ?
O1' S1' O3' 102(10) . . ?
O2' S1' C40' 105(6) . . ?
O1' S1' C40' 103(10) . . ?
O3' S1' C40' 102(7) . . ?
C1 N1 C5 117.0(4) . . ?
C1 N1 Cu1 128.5(3) . . ?
C5 N1 Cu1 114.1(3) . . ?
C10 N2 C6 116.9(4) . . ?
C10 N2 Cu1 130.0(3) . . ?
C6 N2 Cu1 112.7(3) . . ?
C13 N3 C11 115.4(5) . . ?
C14 N4 C12 115.4(5) . . ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C11 119.1(4) . . ?
C3 C4 C11 122.4(4) . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 120.7(4) . . ?
N2 C6 C7 122.4(4) . . ?
N2 C6 C5 117.1(4) . . ?
C7 C6 C5 120.5(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C12 122.9(4) . . ?
C6 C7 C12 118.6(4) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 124.0(4) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C12 120.9(4) . . ?
N3 C11 C4 118.6(4) . . ?
C12 C11 C4 120.5(4) . . ?
N4 C12 C11 122.6(4) . . ?
N4 C12 C7 116.9(4) . . ?
C11 C12 C7 120.5(4) . . ?
N3 C13 C14 124.7(5) . . ?
N3 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
N4 C14 C13 121.0(5) . . ?
N4 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
P1 C15 P2 118.4(2) . 5_666 ?
P1 C15 H15A 107.7 . . ?
P2 C15 H15A 107.7 5_666 . ?
P1 C15 H15B 107.7 . . ?
P2 C15 H15B 107.7 5_666 . ?
H15A C15 H15B 107.1 . . ?
C21 C16 C17 118.0(5) . . ?
C21 C16 P1 120.3(4) . . ?
C17 C16 P1 121.1(4) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.8(6) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 119.4(5) . . ?
C27 C22 P1 117.9(4) . . ?
C23 C22 P1 122.6(4) . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C22 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C33 117.3(5) . . ?
C29 C28 P2 121.8(4) . . ?
C33 C28 P2 120.5(4) . . ?
C28 C29 C30 121.3(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 121.5(6) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C35 C34 C39 117.9(5) . . ?
C35 C34 P2 121.3(4) . . ?
C39 C34 P2 120.8(4) . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 121.1(7) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.6(6) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C34 121.8(5) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
F1 C40 F2 108(3) . . ?
F1 C40 F3 108(2) . . ?
F2 C40 F3 107(3) . . ?
F1 C40 S1 112(2) . . ?
F2 C40 S1 112(3) . . ?
F3 C40 S1 110(2) . . ?
F3' C40' F2' 105(9) . . ?
F3' C40' F1' 107(10) . . ?
F2' C40' F1' 104(10) . . ?
F3' C40' S1' 113(9) . . ?
F2' C40' S1' 114(9) . . ?
F1' C40' S1' 112(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C22 146.14(19) . . . . ?
N2 Cu1 P1 C22 65.61(18) . . . . ?
P2 Cu1 P1 C22 -56.58(17) . . . . ?
N1 Cu1 P1 C16 33.0(2) . . . . ?
N2 Cu1 P1 C16 -47.5(2) . . . . ?
P2 Cu1 P1 C16 -169.71(18) . . . . ?
N1 Cu1 P1 C15 -82.46(19) . . . . ?
N2 Cu1 P1 C15 -162.98(19) . . . . ?
P2 Cu1 P1 C15 74.82(17) . . . . ?
N1 Cu1 P2 C34 12.5(2) . . . . ?
N2 Cu1 P2 C34 99.6(2) . . . . ?
P1 Cu1 P2 C34 -141.74(18) . . . . ?
N1 Cu1 P2 C28 -102.1(2) . . . . ?
N2 Cu1 P2 C28 -15.0(2) . . . . ?
P1 Cu1 P2 C28 103.61(19) . . . . ?
N1 Cu1 P2 C15 140.6(2) . . . 5_666 ?
N2 Cu1 P2 C15 -132.3(2) . . . 5_666 ?
P1 Cu1 P2 C15 -13.6(2) . . . 5_666 ?
N2 Cu1 N1 C1 176.3(4) . . . . ?
P2 Cu1 N1 C1 -80.2(4) . . . . ?
P1 Cu1 N1 C1 81.2(4) . . . . ?
N2 Cu1 N1 C5 4.1(3) . . . . ?
P2 Cu1 N1 C5 107.6(3) . . . . ?
P1 Cu1 N1 C5 -91.0(3) . . . . ?
N1 Cu1 N2 C10 -177.9(4) . . . . ?
P2 Cu1 N2 C10 64.1(4) . . . . ?
P1 Cu1 N2 C10 -76.5(4) . . . . ?
N1 Cu1 N2 C6 -5.0(3) . . . . ?
P2 Cu1 N2 C6 -123.0(3) . . . . ?
P1 Cu1 N2 C6 96.4(3) . . . . ?
C5 N1 C1 C2 -1.2(7) . . . . ?
Cu1 N1 C1 C2 -173.2(4) . . . . ?
N1 C1 C2 C3 -0.1(9) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C2 C3 C4 C11 178.9(5) . . . . ?
C1 N1 C5 C4 1.1(6) . . . . ?
Cu1 N1 C5 C4 174.2(4) . . . . ?
C1 N1 C5 C6 -175.8(4) . . . . ?
Cu1 N1 C5 C6 -2.7(5) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C11 C4 C5 N1 179.8(4) . . . . ?
C3 C4 C5 C6 177.1(4) . . . . ?
C11 C4 C5 C6 -3.4(7) . . . . ?
C10 N2 C6 C7 -0.2(6) . . . . ?
Cu1 N2 C6 C7 -174.1(3) . . . . ?
C10 N2 C6 C5 179.1(4) . . . . ?
Cu1 N2 C6 C5 5.2(5) . . . . ?
N1 C5 C6 N2 -1.7(6) . . . . ?
C4 C5 C6 N2 -178.7(4) . . . . ?
N1 C5 C6 C7 177.5(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
N2 C6 C7 C8 0.0(7) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
N2 C6 C7 C12 -178.5(4) . . . . ?
C5 C6 C7 C12 2.2(7) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C12 C7 C8 C9 179.8(5) . . . . ?
C7 C8 C9 C10 -2.6(8) . . . . ?
C6 N2 C10 C9 -1.1(7) . . . . ?
Cu1 N2 C10 C9 171.5(4) . . . . ?
C8 C9 C10 N2 2.6(8) . . . . ?
C13 N3 C11 C12 0.9(7) . . . . ?
C13 N3 C11 C4 180.0(4) . . . . ?
C5 C4 C11 N3 -175.6(4) . . . . ?
C3 C4 C11 N3 3.9(7) . . . . ?
C5 C4 C11 C12 3.4(7) . . . . ?
C3 C4 C11 C12 -177.1(5) . . . . ?
C14 N4 C12 C11 0.7(7) . . . . ?
C14 N4 C12 C7 -179.2(4) . . . . ?
N3 C11 C12 N4 -1.5(7) . . . . ?
C4 C11 C12 N4 179.5(4) . . . . ?
N3 C11 C12 C7 178.4(4) . . . . ?
C4 C11 C12 C7 -0.6(7) . . . . ?
C8 C7 C12 N4 -0.8(7) . . . . ?
C6 C7 C12 N4 177.7(4) . . . . ?
C8 C7 C12 C11 179.3(5) . . . . ?
C6 C7 C12 C11 -2.2(7) . . . . ?
C11 N3 C13 C14 0.3(8) . . . . ?
C12 N4 C14 C13 0.6(8) . . . . ?
N3 C13 C14 N4 -1.1(9) . . . . ?
C22 P1 C15 P2 49.4(3) . . . 5_666 ?
C16 P1 C15 P2 157.1(3) . . . 5_666 ?
Cu1 P1 C15 P2 -84.9(3) . . . 5_666 ?
C22 P1 C16 C21 153.1(4) . . . . ?
C15 P1 C16 C21 42.9(5) . . . . ?
Cu1 P1 C16 C21 -86.8(4) . . . . ?
C22 P1 C16 C17 -35.9(5) . . . . ?
C15 P1 C16 C17 -146.1(4) . . . . ?
Cu1 P1 C16 C17 84.2(4) . . . . ?
C21 C16 C17 C18 -2.9(8) . . . . ?
P1 C16 C17 C18 -174.1(5) . . . . ?
C16 C17 C18 C19 2.5(10) . . . . ?
C17 C18 C19 C20 -1.3(12) . . . . ?
C18 C19 C20 C21 0.5(12) . . . . ?
C17 C16 C21 C20 2.0(9) . . . . ?
P1 C16 C21 C20 173.3(5) . . . . ?
C19 C20 C21 C16 -0.9(11) . . . . ?
C16 P1 C22 C27 138.3(4) . . . . ?
C15 P1 C22 C27 -115.6(4) . . . . ?
Cu1 P1 C22 C27 23.6(4) . . . . ?
C16 P1 C22 C23 -39.0(5) . . . . ?
C15 P1 C22 C23 67.1(5) . . . . ?
Cu1 P1 C22 C23 -153.8(4) . . . . ?
C27 C22 C23 C24 -1.2(8) . . . . ?
P1 C22 C23 C24 176.1(4) . . . . ?
C22 C23 C24 C25 0.8(9) . . . . ?
C23 C24 C25 C26 -0.7(10) . . . . ?
C24 C25 C26 C27 1.1(11) . . . . ?
C25 C26 C27 C22 -1.5(9) . . . . ?
C23 C22 C27 C26 1.6(8) . . . . ?
P1 C22 C27 C26 -175.8(4) . . . . ?
C34 P2 C28 C29 142.9(4) . . . . ?
C15 P2 C28 C29 36.9(5) 5_666 . . . ?
Cu1 P2 C28 C29 -93.9(4) . . . . ?
C34 P2 C28 C33 -44.6(5) . . . . ?
C15 P2 C28 C33 -150.5(4) 5_666 . . . ?
Cu1 P2 C28 C33 78.7(4) . . . . ?
C33 C28 C29 C30 1.3(8) . . . . ?
P2 C28 C29 C30 174.1(4) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C29 C30 C31 C32 -2.2(11) . . . . ?
C30 C31 C32 C33 0.6(11) . . . . ?
C31 C32 C33 C28 2.0(10) . . . . ?
C29 C28 C33 C32 -2.9(8) . . . . ?
P2 C28 C33 C32 -175.8(5) . . . . ?
C28 P2 C34 C35 -40.5(5) . . . . ?
C15 P2 C34 C35 64.9(5) 5_666 . . . ?
Cu1 P2 C34 C35 -157.3(4) . . . . ?
C28 P2 C34 C39 138.5(4) . . . . ?
C15 P2 C34 C39 -116.1(4) 5_666 . . . ?
Cu1 P2 C34 C39 21.7(5) . . . . ?
C39 C34 C35 C36 2.0(9) . . . . ?
P2 C34 C35 C36 -179.0(5) . . . . ?
C34 C35 C36 C37 -0.5(11) . . . . ?
C35 C36 C37 C38 -0.4(11) . . . . ?
C36 C37 C38 C39 -0.2(10) . . . . ?
C37 C38 C39 C34 1.8(8) . . . . ?
C35 C34 C39 C38 -2.7(8) . . . . ?
P2 C34 C39 C38 178.3(4) . . . . ?
O1 S1 C40 F1 -59(6) . . . . ?
O2 S1 C40 F1 60(2) . . . . ?
O3 S1 C40 F1 173(2) . . . . ?
O1 S1 C40 F2 63(6) . . . . ?
O2 S1 C40 F2 -178(3) . . . . ?
O3 S1 C40 F2 -65(4) . . . . ?
O1 S1 C40 F3 -178(5) . . . . ?
O2 S1 C40 F3 -59(2) . . . . ?
O3 S1 C40 F3 54(3) . . . . ?
O2' S1' C40' F3' 64(9) . . . . ?
O1' S1' C40' F3' -56(13) . . . . ?
O3' S1' C40' F3' -161(8) . . . . ?
O2' S1' C40' F2' -56(11) . . . . ?
O1' S1' C40' F2' -176(13) . . . . ?
O3' S1' C40' F2' 79(11) . . . . ?
O2' S1' C40' F1' -174(5) . . . . ?
O1' S1' C40' F1' 66(12) . . . . ?
O3' S1' C40' F1' -40(7) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 45.1 -1.8
2 0.000 0.290 0.250 251.4 9.9
3 0.000 0.500 0.500 45.0 -1.6
4 0.000 0.710 0.750 251.4 10.4
5 0.500 0.790 0.250 251.4 9.9
6 0.500 0.210 0.750 251.4 10.4
7 0.500 1.000 0.000 45.0 -1.8
8 0.500 0.000 0.500 45.0 -1.6
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_exp_4046
_database_code_depnum_ccdc_archive 'CCDC 1558488'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-04-22
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H40 Cu N4 P2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C56 H44 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         1051.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.7793(5)
_cell_length_b                   14.5171(5)
_cell_length_c                   17.3228(6)
_cell_angle_alpha                74.306(3)
_cell_angle_beta                 79.899(3)
_cell_angle_gamma                70.639(4)
_cell_volume                     2451.11(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10219
_cell_measurement_temperature    103.7
_cell_measurement_theta_max      29.1253
_cell_measurement_theta_min      2.9978
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      103.7
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9046  -77.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   51.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -77.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00   53.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   47.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -37.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00  -22.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -37.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -43.00   49.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -77.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   59.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   77.0000  -30.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0621742000
_diffrn_orient_matrix_UB_12      0.0064777000
_diffrn_orient_matrix_UB_13      0.0006195000
_diffrn_orient_matrix_UB_21      0.0249536000
_diffrn_orient_matrix_UB_22      -0.0515381000
_diffrn_orient_matrix_UB_23      0.0187038000
_diffrn_orient_matrix_UB_31      0.0204865000
_diffrn_orient_matrix_UB_32      -0.0114890000
_diffrn_orient_matrix_UB_33      -0.0383913000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8453
_reflns_number_total             9626
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0228P)²+1.8891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51372(2) 0.790509(16) 0.301162(13) 0.01372(6) Uani 1 1 d . . .
P1 P 0.44503(5) 0.78533(3) 0.43259(3) 0.01246(10) Uani 1 1 d . . .
P2 P 0.66271(5) 0.86549(3) 0.22449(3) 0.01380(10) Uani 1 1 d . . .
S1 S -0.05135(5) 0.78212(4) 0.76450(3) 0.01909(11) Uani 1 1 d . . .
F3 F 0.09560(15) 0.89053(11) 0.67367(10) 0.0541(4) Uani 1 1 d . . .
N1 N 0.36419(15) 0.81952(11) 0.22771(9) 0.0149(3) Uani 1 1 d . . .
N2 N 0.55815(15) 0.64920(11) 0.27592(9) 0.0139(3) Uani 1 1 d . . .
O1 O -0.03962(16) 0.71802(11) 0.84400(8) 0.0298(4) Uani 1 1 d . . .
O2 O -0.15914(14) 0.87377(10) 0.75682(8) 0.0258(3) Uani 1 1 d . . .
F1 F 0.08927(15) 0.87685(11) 0.80177(11) 0.0550(4) Uani 1 1 d . . .
C30 C 0.20662(18) 0.74475(14) 0.51351(11) 0.0167(4) Uani 1 1 d . . .
H30 H 0.1786 0.8089 0.5231 0.020 Uiso 1 1 calc R . .
N4 N 0.42295(15) 0.48193(11) 0.11418(9) 0.0166(3) Uani 1 1 d . . .
F2 F 0.20520(14) 0.75233(11) 0.74886(12) 0.0569(5) Uani 1 1 d . . .
C7 C 0.49105(18) 0.56020(14) 0.19879(11) 0.0146(4) Uani 1 1 d . . .
C25 C 0.33006(18) 0.71075(13) 0.47191(10) 0.0139(4) Uani 1 1 d . . .
N3 N 0.24326(16) 0.66890(12) 0.04705(9) 0.0182(3) Uani 1 1 d . . .
O3 O -0.03149(15) 0.72923(10) 0.70117(8) 0.0262(3) Uani 1 1 d . . .
C49 C 0.69717(19) 0.85168(14) 0.11995(11) 0.0163(4) Uani 1 1 d . . .
C31 C 0.35719(18) 0.90300(13) 0.46335(11) 0.0148(4) Uani 1 1 d . . .
C19 C 0.57626(18) 0.72211(13) 0.50014(11) 0.0140(4) Uani 1 1 d . . .
C21 C 0.81048(19) 0.66025(14) 0.51588(12) 0.0208(4) Uani 1 1 d . . .
H21 H 0.8974 0.6507 0.4932 0.025 Uiso 1 1 calc R . .
C37 C 0.82656(18) 0.82198(14) 0.26114(11) 0.0155(4) Uani 1 1 d . . .
C10 C 0.65219(18) 0.56430(14) 0.30312(11) 0.0163(4) Uani 1 1 d . . .
H10 H 0.7086 0.5655 0.3375 0.020 Uiso 1 1 calc R . .
C26 C 0.37035(18) 0.61389(14) 0.45835(11) 0.0169(4) Uani 1 1 d . . .
H26 H 0.4520 0.5907 0.4304 0.020 Uiso 1 1 calc R . .
C28 C 0.16706(18) 0.58703(14) 0.52744(11) 0.0177(4) Uani 1 1 d . . .
H28 H 0.1128 0.5458 0.5462 0.021 Uiso 1 1 calc R . .
C6 C 0.47773(17) 0.64707(13) 0.22446(10) 0.0137(4) Uani 1 1 d . . .
C27 C 0.28968(19) 0.55201(14) 0.48624(11) 0.0185(4) Uani 1 1 d . . .
H27 H 0.3176 0.4875 0.4774 0.022 Uiso 1 1 calc R . .
C32 C 0.38748(19) 0.92898(14) 0.52807(12) 0.0192(4) Uani 1 1 d . . .
H32 H 0.4580 0.8865 0.5570 0.023 Uiso 1 1 calc R . .
C14 C 0.25927(19) 0.58507(14) 0.02091(11) 0.0182(4) Uani 1 1 d . . .
C22 C 0.7840(2) 0.62718(14) 0.59811(12) 0.0222(4) Uani 1 1 d . . .
H22 H 0.8531 0.5963 0.6308 0.027 Uiso 1 1 calc R . .
C5 C 0.37591(18) 0.74088(13) 0.19559(11) 0.0138(4) Uani 1 1 d . . .
C13 C 0.34842(19) 0.49081(14) 0.05539(11) 0.0176(4) Uani 1 1 d . . .
C17 C 0.2840(2) 0.41330(16) -0.03181(12) 0.0240(4) Uani 1 1 d . . .
H17 H 0.2907 0.3568 -0.0497 0.029 Uiso 1 1 calc R . .
C9 C 0.66969(18) 0.47424(14) 0.28236(11) 0.0173(4) Uani 1 1 d . . .
H9 H 0.7345 0.4164 0.3039 0.021 Uiso 1 1 calc R . .
C43 C 0.60949(18) 1.00171(14) 0.21141(11) 0.0164(4) Uani 1 1 d . . .
C20 C 0.70686(18) 0.70787(13) 0.46713(11) 0.0165(4) Uani 1 1 d . . .
H20 H 0.7251 0.7304 0.4120 0.020 Uiso 1 1 calc R . .
C40 C 1.06895(19) 0.74514(16) 0.32822(11) 0.0227(4) Uani 1 1 d . . .
H40 H 1.1492 0.7197 0.3507 0.027 Uiso 1 1 calc R . .
C42 C 0.89656(19) 0.71943(15) 0.27244(11) 0.0193(4) Uani 1 1 d . . .
H42 H 0.8620 0.6765 0.2578 0.023 Uiso 1 1 calc R . .
C29 C 0.12545(19) 0.68283(15) 0.54065(11) 0.0191(4) Uani 1 1 d . . .
H29 H 0.0430 0.7061 0.5678 0.023 Uiso 1 1 calc R . .
C12 C 0.40749(18) 0.56521(14) 0.13827(11) 0.0148(4) Uani 1 1 d . . .
C51 C 0.6054(2) 0.87210(15) -0.00408(12) 0.0250(5) Uani 1 1 d . . .
H51 H 0.5323 0.8902 -0.0326 0.030 Uiso 1 1 calc R . .
C1 C 0.27342(18) 0.90691(14) 0.20053(11) 0.0180(4) Uani 1 1 d . . .
H1 H 0.2642 0.9612 0.2221 0.022 Uiso 1 1 calc R . .
C4 C 0.29778(18) 0.74744(14) 0.13640(11) 0.0155(4) Uani 1 1 d . . .
C38 C 0.88031(19) 0.88486(15) 0.28367(11) 0.0187(4) Uani 1 1 d . . .
H38 H 0.8356 0.9530 0.2763 0.022 Uiso 1 1 calc R . .
C53 C 0.8398(2) 0.81293(16) 0.00141(12) 0.0280(5) Uani 1 1 d . . .
H53 H 0.9244 0.7909 -0.0236 0.034 Uiso 1 1 calc R . .
C39 C 1.0007(2) 0.84606(16) 0.31726(12) 0.0228(4) Uani 1 1 d . . .
H39 H 1.0354 0.8885 0.3324 0.027 Uiso 1 1 calc R . .
C2 C 0.1925(2) 0.91982(15) 0.14153(12) 0.0215(4) Uani 1 1 d . . .
H2 H 0.1310 0.9817 0.1243 0.026 Uiso 1 1 calc R . .
C3 C 0.20432(19) 0.84042(14) 0.10903(12) 0.0202(4) Uani 1 1 d . . .
H3 H 0.1512 0.8481 0.0694 0.024 Uiso 1 1 calc R . .
C18 C 0.3584(2) 0.40481(15) 0.02731(12) 0.0215(4) Uani 1 1 d . . .
H18 H 0.4157 0.3428 0.0493 0.026 Uiso 1 1 calc R . .
C48 C 0.5041(2) 1.04496(15) 0.26287(12) 0.0216(4) Uani 1 1 d . . .
H48 H 0.4629 1.0042 0.3025 0.026 Uiso 1 1 calc R . .
C52 C 0.7315(2) 0.83942(15) -0.04153(12) 0.0264(5) Uani 1 1 d . . .
H52 H 0.7432 0.8353 -0.0951 0.032 Uiso 1 1 calc R . .
C23 C 0.6541(2) 0.64022(15) 0.63176(12) 0.0219(4) Uani 1 1 d . . .
H23 H 0.6364 0.6176 0.6869 0.026 Uiso 1 1 calc R . .
C8 C 0.58934(18) 0.47216(14) 0.22944(11) 0.0170(4) Uani 1 1 d . . .
H8 H 0.6002 0.4130 0.2142 0.020 Uiso 1 1 calc R . .
C36 C 0.2523(2) 0.96923(15) 0.41964(12) 0.0217(4) Uani 1 1 d . . .
H36 H 0.2328 0.9536 0.3754 0.026 Uiso 1 1 calc R . .
C11 C 0.31514(18) 0.65900(14) 0.10548(11) 0.0151(4) Uani 1 1 d . . .
C15 C 0.1843(2) 0.59118(16) -0.04118(12) 0.0232(4) Uani 1 1 d . . .
H15 H 0.1270 0.6524 -0.0645 0.028 Uiso 1 1 calc R . .
C24 C 0.55049(19) 0.68688(14) 0.58326(11) 0.0186(4) Uani 1 1 d . . .
H24 H 0.4638 0.6948 0.6060 0.022 Uiso 1 1 calc R . .
C34 C 0.2065(2) 1.08200(15) 0.50705(12) 0.0238(4) Uani 1 1 d . . .
H34 H 0.1553 1.1408 0.5225 0.029 Uiso 1 1 calc R . .
C54 C 0.8237(2) 0.81890(15) 0.08158(12) 0.0231(4) Uani 1 1 d . . .
H54 H 0.8973 0.8010 0.1097 0.028 Uiso 1 1 calc R . .
C35 C 0.1773(2) 1.05782(15) 0.44171(12) 0.0261(5) Uani 1 1 d . . .
H35 H 0.1073 1.1010 0.4126 0.031 Uiso 1 1 calc R . .
C44 C 0.6689(2) 1.06417(15) 0.15137(12) 0.0221(4) Uani 1 1 d . . .
H44 H 0.7382 1.0366 0.1161 0.027 Uiso 1 1 calc R . .
C45 C 0.6247(2) 1.16724(15) 0.14419(13) 0.0273(5) Uani 1 1 d . . .
H45 H 0.6647 1.2085 0.1043 0.033 Uiso 1 1 calc R . .
C41 C 1.0168(2) 0.68176(15) 0.30534(12) 0.0219(4) Uani 1 1 d . . .
H41 H 1.0628 0.6139 0.3121 0.026 Uiso 1 1 calc R . .
C47 C 0.4601(2) 1.14814(15) 0.25543(13) 0.0276(5) Uani 1 1 d . . .
H47 H 0.3899 1.1763 0.2900 0.033 Uiso 1 1 calc R . .
C50 C 0.5882(2) 0.87788(15) 0.07614(11) 0.0200(4) Uani 1 1 d . . .
H50 H 0.5033 0.8994 0.1010 0.024 Uiso 1 1 calc R . .
C33 C 0.3123(2) 1.01833(15) 0.54942(13) 0.0245(4) Uani 1 1 d . . .
H33 H 0.3331 1.0355 0.5925 0.029 Uiso 1 1 calc R . .
C55 C 0.0918(2) 0.82762(17) 0.74591(17) 0.0366(6) Uani 1 1 d . . .
C16 C 0.1965(2) 0.50738(16) -0.06637(12) 0.0242(4) Uani 1 1 d . . .
H16 H 0.1469 0.5118 -0.1068 0.029 Uiso 1 1 calc R . .
C46 C 0.5211(2) 1.20882(15) 0.19646(13) 0.0284(5) Uani 1 1 d . . .
H46 H 0.4925 1.2778 0.1918 0.034 Uiso 1 1 calc R . .
O4 O 0.02122(15) 0.51834(11) 0.74823(9) 0.0302(4) Uani 1 1 d . . .
H4 H 0.0137 0.5784 0.7337 0.045 Uiso 1 1 calc R . .
C56 C -0.0756(2) 0.50216(19) 0.81308(14) 0.0340(5) Uani 1 1 d . . .
H56A H -0.0812 0.5425 0.8500 0.051 Uiso 1 1 calc R . .
H56B H -0.0514 0.4326 0.8405 0.051 Uiso 1 1 calc R . .
H56C H -0.1598 0.5204 0.7926 0.051 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2562(5) . ?
Cu1 P2 2.2709(5) . ?
Cu1 N1 2.0914(15) . ?
Cu1 N2 2.0951(15) . ?
P1 C25 1.8348(18) . ?
P1 C31 1.8281(18) . ?
P1 C19 1.8307(18) . ?
P2 C49 1.8354(19) . ?
P2 C37 1.8325(19) . ?
P2 C43 1.8280(19) . ?
S1 O1 1.4382(14) . ?
S1 O2 1.4391(14) . ?
S1 O3 1.4503(14) . ?
S1 C55 1.819(2) . ?
F3 C55 1.338(3) . ?
N1 C5 1.361(2) . ?
N1 C1 1.343(2) . ?
N2 C10 1.339(2) . ?
N2 C6 1.360(2) . ?
F1 C55 1.341(3) . ?
C30 H30 0.9300 . ?
C30 C25 1.398(3) . ?
C30 C29 1.394(3) . ?
N4 C13 1.359(2) . ?
N4 C12 1.334(2) . ?
F2 C55 1.341(3) . ?
C7 C6 1.404(3) . ?
C7 C12 1.470(2) . ?
C7 C8 1.404(3) . ?
C25 C26 1.400(3) . ?
N3 C14 1.359(2) . ?
N3 C11 1.330(2) . ?
C49 C54 1.397(3) . ?
C49 C50 1.400(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.400(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.403(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C20 1.393(3) . ?
C37 C42 1.405(3) . ?
C37 C38 1.394(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.393(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.391(3) . ?
C28 C29 1.382(3) . ?
C6 C5 1.464(2) . ?
C27 H27 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C14 C13 1.428(3) . ?
C14 C15 1.422(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(3) . ?
C5 C4 1.402(3) . ?
C13 C18 1.424(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(3) . ?
C17 C16 1.420(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(3) . ?
C43 C48 1.398(3) . ?
C43 C44 1.398(3) . ?
C20 H20 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.381(3) . ?
C40 C41 1.392(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.388(3) . ?
C29 H29 0.9300 . ?
C12 C11 1.431(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(3) . ?
C51 C50 1.391(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(3) . ?
C4 C3 1.408(3) . ?
C4 C11 1.466(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.384(3) . ?
C53 C54 1.392(3) . ?
C39 H39 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.390(3) . ?
C52 H52 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.390(3) . ?
C8 H8 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(3) . ?
C24 H24 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C34 C33 1.386(3) . ?
C54 H54 0.9300 . ?
C35 H35 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(3) . ?
C41 H41 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.383(3) . ?
C50 H50 0.9300 . ?
C33 H33 0.9300 . ?
C16 H16 0.9300 . ?
C46 H46 0.9300 . ?
O4 H4 0.8200 . ?
O4 C56 1.420(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
P1 Cu1 P2 127.11(2) . . ?
N1 Cu1 P1 114.96(4) . . ?
N1 Cu1 P2 105.97(4) . . ?
N1 Cu1 N2 80.06(6) . . ?
N2 Cu1 P1 111.22(4) . . ?
N2 Cu1 P2 107.48(4) . . ?
C25 P1 Cu1 112.48(6) . . ?
C31 P1 Cu1 118.75(6) . . ?
C31 P1 C25 102.84(8) . . ?
C31 P1 C19 104.68(8) . . ?
C19 P1 Cu1 114.30(6) . . ?
C19 P1 C25 101.86(8) . . ?
C49 P2 Cu1 114.87(6) . . ?
C37 P2 Cu1 115.44(6) . . ?
C37 P2 C49 103.88(9) . . ?
C43 P2 Cu1 113.73(6) . . ?
C43 P2 C49 102.16(8) . . ?
C43 P2 C37 105.30(9) . . ?
O1 S1 O2 116.03(9) . . ?
O1 S1 O3 114.05(9) . . ?
O1 S1 C55 103.68(11) . . ?
O2 S1 O3 115.02(9) . . ?
O2 S1 C55 102.25(10) . . ?
O3 S1 C55 103.32(10) . . ?
C5 N1 Cu1 112.95(12) . . ?
C1 N1 Cu1 128.72(13) . . ?
C1 N1 C5 117.60(16) . . ?
C10 N2 Cu1 129.09(13) . . ?
C10 N2 C6 117.94(16) . . ?
C6 N2 Cu1 112.97(12) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C25 120.20(17) . . ?
C12 N4 C13 116.62(16) . . ?
C6 C7 C12 119.55(16) . . ?
C6 C7 C8 118.09(17) . . ?
C8 C7 C12 122.29(17) . . ?
C30 C25 P1 124.29(14) . . ?
C30 C25 C26 118.90(17) . . ?
C26 C25 P1 116.82(14) . . ?
C11 N3 C14 116.87(16) . . ?
C54 C49 P2 124.42(15) . . ?
C54 C49 C50 118.62(17) . . ?
C50 C49 P2 116.95(14) . . ?
C32 C31 P1 123.74(14) . . ?
C32 C31 C36 118.90(17) . . ?
C36 C31 P1 117.35(14) . . ?
C20 C19 P1 118.33(14) . . ?
C20 C19 C24 118.98(17) . . ?
C24 C19 P1 122.69(14) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.98(18) . . ?
C20 C21 H21 120.0 . . ?
C42 C37 P2 118.38(14) . . ?
C38 C37 P2 122.77(14) . . ?
C38 C37 C42 118.68(17) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.20(17) . . ?
C9 C10 H10 118.4 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.72(18) . . ?
C27 C26 H26 119.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.26(18) . . ?
N2 C6 C7 122.46(16) . . ?
N2 C6 C5 116.82(16) . . ?
C7 C6 C5 120.72(16) . . ?
C26 C27 C28 119.66(18) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.06(18) . . ?
C33 C32 H32 120.0 . . ?
N3 C14 C13 121.27(17) . . ?
N3 C14 C15 119.28(17) . . ?
C15 C14 C13 119.45(18) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.94(18) . . ?
C23 C22 H22 120.0 . . ?
N1 C5 C6 116.77(16) . . ?
N1 C5 C4 123.02(16) . . ?
C4 C5 C6 120.20(16) . . ?
N4 C13 C14 121.33(17) . . ?
N4 C13 C18 119.78(17) . . ?
C18 C13 C14 118.88(17) . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.79(19) . . ?
C16 C17 H17 119.6 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 118.97(17) . . ?
C8 C9 H9 120.5 . . ?
C48 C43 P2 118.54(14) . . ?
C48 C43 C44 118.89(18) . . ?
C44 C43 P2 122.57(15) . . ?
C19 C20 C21 120.65(18) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.54(18) . . ?
C41 C40 H40 120.2 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.50(18) . . ?
C41 C42 H42 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.25(18) . . ?
C28 C29 H29 119.9 . . ?
N4 C12 C7 118.46(16) . . ?
N4 C12 C11 122.03(16) . . ?
C11 C12 C7 119.49(16) . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.1(2) . . ?
C50 C51 H51 119.9 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.95(18) . . ?
C2 C1 H1 118.5 . . ?
C5 C4 C3 117.74(17) . . ?
C5 C4 C11 119.80(16) . . ?
C3 C4 C11 122.45(17) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.33(18) . . ?
C39 C38 H38 119.8 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C54 C53 H53 119.6 . . ?
C40 C39 C38 120.66(19) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.49(18) . . ?
C3 C2 H2 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.19(18) . . ?
C2 C3 H3 120.4 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.05(19) . . ?
C17 C18 H18 120.0 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.72(19) . . ?
C47 C48 H48 119.6 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.52(19) . . ?
C53 C52 H52 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.26(18) . . ?
C24 C23 H23 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.31(17) . . ?
C9 C8 H8 120.3 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.62(18) . . ?
C35 C36 H36 119.7 . . ?
N3 C11 C12 121.83(17) . . ?
N3 C11 C4 118.22(16) . . ?
C12 C11 C4 119.94(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.95(19) . . ?
C16 C15 H15 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.18(18) . . ?
C23 C24 H24 119.9 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.85(18) . . ?
C33 C34 H34 120.1 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.15(19) . . ?
C53 C54 H54 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.02(19) . . ?
C34 C35 H35 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.29(19) . . ?
C42 C41 H41 119.9 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.7(2) . . ?
C46 C47 H47 120.1 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.76(19) . . ?
C51 C50 H50 119.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.50(19) . . ?
C34 C33 H33 119.7 . . ?
F3 C55 S1 111.73(17) . . ?
F3 C55 F1 107.78(19) . . ?
F3 C55 F2 107.6(2) . . ?
F1 C55 S1 110.44(17) . . ?
F2 C55 S1 111.80(16) . . ?
F2 C55 F1 107.3(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.87(18) . . ?
C15 C16 H16 119.6 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.31(19) . . ?
C47 C46 H46 119.8 . . ?
C56 O4 H4 109.5 . . ?
O4 C56 H56A 109.5 . . ?
O4 C56 H56B 109.5 . . ?
O4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C25 C30 -128.10(14) . . . . ?
Cu1 P1 C25 C26 51.58(15) . . . . ?
Cu1 P1 C31 C32 -132.02(14) . . . . ?
Cu1 P1 C31 C36 49.10(17) . . . . ?
Cu1 P1 C19 C20 17.36(16) . . . . ?
Cu1 P1 C19 C24 -162.05(13) . . . . ?
Cu1 P2 C49 C54 -129.50(16) . . . . ?
Cu1 P2 C49 C50 51.74(16) . . . . ?
Cu1 P2 C37 C42 57.32(16) . . . . ?
Cu1 P2 C37 C38 -117.94(14) . . . . ?
Cu1 P2 C43 C48 15.62(17) . . . . ?
Cu1 P2 C43 C44 -163.48(14) . . . . ?
Cu1 N1 C5 C6 7.32(19) . . . . ?
Cu1 N1 C5 C4 -171.36(14) . . . . ?
Cu1 N1 C1 C2 169.31(14) . . . . ?
Cu1 N2 C10 C9 178.88(13) . . . . ?
Cu1 N2 C6 C7 179.31(14) . . . . ?
Cu1 N2 C6 C5 0.03(19) . . . . ?
P1 Cu1 P2 C49 178.64(7) . . . . ?
P1 Cu1 P2 C37 57.75(7) . . . . ?
P1 Cu1 P2 C43 -64.14(7) . . . . ?
P1 Cu1 N1 C5 -114.46(11) . . . . ?
P1 Cu1 N1 C1 75.65(16) . . . . ?
P1 Cu1 N2 C10 -64.06(16) . . . . ?
P1 Cu1 N2 C6 115.98(11) . . . . ?
P1 C25 C26 C27 179.79(14) . . . . ?
P1 C31 C32 C33 -177.46(15) . . . . ?
P1 C31 C36 C35 177.06(16) . . . . ?
P1 C19 C20 C21 179.96(14) . . . . ?
P1 C19 C24 C23 -179.42(15) . . . . ?
P2 Cu1 P1 C25 -176.91(6) . . . . ?
P2 Cu1 P1 C31 63.00(7) . . . . ?
P2 Cu1 P1 C19 -61.39(7) . . . . ?
P2 Cu1 N1 C5 99.92(12) . . . . ?
P2 Cu1 N1 C1 -69.98(16) . . . . ?
P2 Cu1 N2 C10 79.14(15) . . . . ?
P2 Cu1 N2 C6 -100.82(12) . . . . ?
P2 C49 C54 C53 -178.62(16) . . . . ?
P2 C49 C50 C51 178.39(15) . . . . ?
P2 C37 C42 C41 -175.51(14) . . . . ?
P2 C37 C38 C39 174.78(14) . . . . ?
P2 C43 C48 C47 179.90(16) . . . . ?
P2 C43 C44 C45 -179.87(15) . . . . ?
N1 Cu1 P1 C25 45.98(8) . . . . ?
N1 Cu1 P1 C31 -74.10(8) . . . . ?
N1 Cu1 P1 C19 161.50(8) . . . . ?
N1 Cu1 P2 C49 -41.29(8) . . . . ?
N1 Cu1 P2 C37 -162.17(8) . . . . ?
N1 Cu1 P2 C43 75.93(8) . . . . ?
N1 Cu1 N2 C10 -177.11(16) . . . . ?
N1 Cu1 N2 C6 2.92(12) . . . . ?
N1 C5 C4 C3 0.7(3) . . . . ?
N1 C5 C4 C11 -179.23(16) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
N2 Cu1 P1 C25 -42.67(8) . . . . ?
N2 Cu1 P1 C31 -162.75(8) . . . . ?
N2 Cu1 P1 C19 72.85(8) . . . . ?
N2 Cu1 P2 C49 43.08(8) . . . . ?
N2 Cu1 P2 C37 -77.80(8) . . . . ?
N2 Cu1 P2 C43 160.30(8) . . . . ?
N2 Cu1 N1 C5 -5.57(12) . . . . ?
N2 Cu1 N1 C1 -175.47(16) . . . . ?
N2 C10 C9 C8 1.9(3) . . . . ?
N2 C6 C5 N1 -5.0(2) . . . . ?
N2 C6 C5 C4 173.70(16) . . . . ?
O1 S1 C55 F3 -179.15(15) . . . . ?
O1 S1 C55 F1 -59.20(18) . . . . ?
O1 S1 C55 F2 60.2(2) . . . . ?
O2 S1 C55 F3 -58.15(18) . . . . ?
O2 S1 C55 F1 61.80(18) . . . . ?
O2 S1 C55 F2 -178.81(18) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
N4 C13 C18 C17 -179.88(18) . . . . ?
N4 C12 C11 N3 -2.5(3) . . . . ?
N4 C12 C11 C4 177.40(17) . . . . ?
C7 C6 C5 N1 175.69(16) . . . . ?
C7 C6 C5 C4 -5.6(3) . . . . ?
C7 C12 C11 N3 175.73(17) . . . . ?
C7 C12 C11 C4 -4.3(3) . . . . ?
C25 P1 C31 C32 103.07(17) . . . . ?
C25 P1 C31 C36 -75.81(16) . . . . ?
C25 P1 C19 C20 138.92(15) . . . . ?
C25 P1 C19 C24 -40.48(17) . . . . ?
C25 C30 C29 C28 0.7(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
N3 C14 C13 N4 -1.7(3) . . . . ?
N3 C14 C13 C18 178.18(17) . . . . ?
N3 C14 C15 C16 -178.15(19) . . . . ?
O3 S1 C55 F3 61.59(17) . . . . ?
O3 S1 C55 F1 -178.45(15) . . . . ?
O3 S1 C55 F2 -59.1(2) . . . . ?
C49 P2 C37 C42 -69.36(16) . . . . ?
C49 P2 C37 C38 115.38(16) . . . . ?
C49 P2 C43 C48 140.00(15) . . . . ?
C49 P2 C43 C44 -39.10(18) . . . . ?
C31 P1 C25 C30 0.81(17) . . . . ?
C31 P1 C25 C26 -179.50(14) . . . . ?
C31 P1 C19 C20 -114.24(15) . . . . ?
C31 P1 C19 C24 66.36(17) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C31 C36 C35 C34 0.6(3) . . . . ?
C19 P1 C25 C30 109.08(16) . . . . ?
C19 P1 C25 C26 -71.24(15) . . . . ?
C19 P1 C31 C32 -3.05(18) . . . . ?
C19 P1 C31 C36 178.08(15) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C37 P2 C49 C54 -2.47(19) . . . . ?
C37 P2 C49 C50 178.77(15) . . . . ?
C37 P2 C43 C48 -111.74(16) . . . . ?
C37 P2 C43 C44 69.16(17) . . . . ?
C37 C42 C41 C40 0.6(3) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C10 N2 C6 C7 -0.7(3) . . . . ?
C10 N2 C6 C5 -179.94(15) . . . . ?
C10 C9 C8 C7 -0.9(3) . . . . ?
C6 N2 C10 C9 -1.2(3) . . . . ?
C6 C7 C12 N4 179.28(16) . . . . ?
C6 C7 C12 C11 1.0(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C5 C4 C3 -177.98(16) . . . . ?
C6 C5 C4 C11 2.1(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C32 C31 C36 C35 -1.9(3) . . . . ?
C14 N3 C11 C12 1.4(3) . . . . ?
C14 N3 C11 C4 -178.51(16) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C22 C23 C24 C19 -0.7(3) . . . . ?
C5 N1 C1 C2 -0.2(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C5 C4 C11 N3 -177.28(17) . . . . ?
C5 C4 C11 C12 2.8(3) . . . . ?
C13 N4 C12 C7 -176.91(16) . . . . ?
C13 N4 C12 C11 1.4(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C43 P2 C49 C54 106.88(17) . . . . ?
C43 P2 C49 C50 -71.88(16) . . . . ?
C43 P2 C37 C42 -176.37(14) . . . . ?
C43 P2 C37 C38 8.38(18) . . . . ?
C43 C48 C47 C46 0.1(3) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C20 C19 C24 C23 1.2(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C42 C37 C38 C39 -0.5(3) . . . . ?
C29 C30 C25 P1 179.52(14) . . . . ?
C29 C30 C25 C26 -0.2(3) . . . . ?
C29 C28 C27 C26 0.0(3) . . . . ?
C12 N4 C13 C14 0.6(3) . . . . ?
C12 N4 C13 C18 -179.23(17) . . . . ?
C12 C7 C6 N2 -175.27(16) . . . . ?
C12 C7 C6 C5 4.0(3) . . . . ?
C12 C7 C8 C9 176.01(17) . . . . ?
C1 N1 C5 C6 178.43(16) . . . . ?
C1 N1 C5 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C38 C37 C42 C41 -0.1(3) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C3 C4 C11 N3 2.8(3) . . . . ?
C3 C4 C11 C12 -177.10(17) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C48 C43 C44 C45 1.0(3) . . . . ?
C48 C47 C46 C45 0.8(3) . . . . ?
C52 C51 C50 C49 0.5(3) . . . . ?
C52 C53 C54 C49 0.2(3) . . . . ?
C8 C7 C6 N2 1.6(3) . . . . ?
C8 C7 C6 C5 -179.13(16) . . . . ?
C8 C7 C12 N4 2.5(3) . . . . ?
C8 C7 C12 C11 -175.81(17) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
C11 N3 C14 C13 0.6(3) . . . . ?
C11 N3 C14 C15 179.64(18) . . . . ?
C11 C4 C3 C2 179.24(18) . . . . ?
C15 C14 C13 N4 179.25(18) . . . . ?
C15 C14 C13 C18 -0.9(3) . . . . ?
C24 C19 C20 C21 -0.6(3) . . . . ?
C54 C49 C50 C51 -0.4(3) . . . . ?
C54 C53 C52 C51 -0.2(3) . . . . ?
C35 C34 C33 C32 -1.6(3) . . . . ?
C44 C43 C48 C47 -1.0(3) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C41 C40 C39 C38 0.1(3) . . . . ?
C50 C49 C54 C53 0.1(3) . . . . ?
C50 C51 C52 C53 -0.2(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1912913'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         939.37

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   35.509(7)
_cell_length_b                   14.305(3)
_cell_length_c                   17.104(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.70(3)
_cell_angle_gamma                90.00
_cell_volume                     8537(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    5826
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      29.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21764
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8371
_reflns_number_gt                6940
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1167P)²+208.8950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8371
_refine_ls_number_parameters     561
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1324
_refine_ls_wR_factor_ref         0.3231
_refine_ls_wR_factor_gt          0.3116
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.094
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.62527(2) 0.79958(6) 0.35086(5) 0.0272(2) Uani 1 1 d . . .
P1 P 0.63377(6) 0.73531(14) 0.47225(11) 0.0415(5) Uani 1 1 d . . .
P2 P 0.67779(6) 0.75967(18) 0.30369(14) 0.0482(6) Uani 1 1 d . . .
S1 S 0.61496(8) 0.40717(16) 0.30428(15) 0.0626(6) Uani 1 1 d . . .
N1 N 0.57679(16) 0.7663(4) 0.2691(3) 0.0279(12) Uani 1 1 d . . .
N2 N 0.60353(16) 0.9336(4) 0.3239(3) 0.0324(13) Uani 1 1 d . . .
N3 N 0.50639(16) 1.0891(4) 0.1353(4) 0.0398(16) Uani 1 1 d . . .
N4 N 0.47637(17) 0.9125(5) 0.0811(3) 0.0373(15) Uani 1 1 d . . .
C10 C 0.52557(18) 0.8357(5) 0.1732(4) 0.0261(14) Uani 1 1 d . . .
F3 F 0.5459(2) 0.3179(5) 0.2756(4) 0.088(2) Uani 1 1 d . . .
C12 C 0.57266(17) 0.9326(5) 0.2636(4) 0.0258(14) Uani 1 1 d . . .
C11 C 0.55800(18) 0.8423(4) 0.2344(3) 0.0229(13) Uani 1 1 d . . .
C7 C 0.50701(17) 0.9204(5) 0.1382(4) 0.0294(15) Uani 1 1 d . . .
C8 C 0.52212(18) 1.0099(5) 0.1659(4) 0.0310(15) Uani 1 1 d . . .
C9 C 0.55546(19) 1.0155(5) 0.2300(4) 0.0310(15) Uani 1 1 d . . .
C18 C 0.5640(2) 0.6816(5) 0.2428(4) 0.0348(16) Uani 1 1 d . . .
H18A H 0.5772 0.6276 0.2659 0.042 Uiso 1 1 calc R . .
F1 F 0.5643(2) 0.3755(6) 0.3892(4) 0.107(2) Uani 1 1 d . . .
C16 C 0.5128(2) 0.7465(5) 0.1475(4) 0.0331(16) Uani 1 1 d . . .
H16A H 0.4912 0.7391 0.1061 0.040 Uiso 1 1 calc R . .
C17 C 0.5319(2) 0.6702(5) 0.1825(5) 0.0416(18) Uani 1 1 d . . .
H17A H 0.5233 0.6092 0.1659 0.050 Uiso 1 1 calc R . .
C5 C 0.47487(19) 1.0818(6) 0.0755(5) 0.045(2) Uani 1 1 d . . .
O1 O 0.6255(3) 0.4817(7) 0.3472(6) 0.117(3) Uani 1 1 d . . .
C31 C 0.6556(2) 0.8127(5) 0.5524(4) 0.0400(18) Uani 1 1 d . . .
C13 C 0.5705(2) 1.1007(5) 0.2592(5) 0.043(2) Uani 1 1 d . . .
H13A H 0.5598 1.1576 0.2366 0.052 Uiso 1 1 calc R . .
C6 C 0.4599(2) 0.9931(6) 0.0485(5) 0.046(2) Uani 1 1 d . . .
C15 C 0.6169(2) 1.0174(5) 0.3521(5) 0.048(2) Uani 1 1 d . . .
H15A H 0.6381 1.0191 0.3950 0.057 Uiso 1 1 calc R . .
C14 C 0.6012(2) 1.1011(5) 0.3217(6) 0.049(2) Uani 1 1 d . . .
H14A H 0.6115 1.1587 0.3438 0.059 Uiso 1 1 calc R . .
C4 C 0.4566(2) 1.1636(7) 0.0402(6) 0.061(3) Uani 1 1 d . . .
H4B H 0.4660 1.2237 0.0579 0.074 Uiso 1 1 calc R . .
C43 C 0.7008(2) 0.6576(7) 0.3569(7) 0.068(3) Uani 1 1 d . . .
H43A H 0.6857 0.6012 0.3376 0.082 Uiso 1 1 calc R . .
H43B H 0.7266 0.6500 0.3438 0.082 Uiso 1 1 calc R . .
C38 C 0.5923(3) 0.6823(6) 0.5083(4) 0.059(3) Uani 1 1 d . . .
C45 C 0.6686(3) 0.6401(6) 0.4825(6) 0.060(3) Uani 1 1 d . . .
H45A H 0.6763 0.6242 0.5396 0.072 Uiso 1 1 calc R . .
H45B H 0.6562 0.5842 0.4548 0.072 Uiso 1 1 calc R . .
C44 C 0.7047(3) 0.6632(7) 0.4490(6) 0.073(3) Uani 1 1 d . . .
H44A H 0.7254 0.6198 0.4732 0.087 Uiso 1 1 calc R . .
H44B H 0.7131 0.7272 0.4661 0.087 Uiso 1 1 calc R . .
C36 C 0.6549(2) 0.7957(7) 0.6321(5) 0.052(2) Uani 1 1 d . . .
H36A H 0.6414 0.7432 0.6468 0.063 Uiso 1 1 calc R . .
C1 C 0.4270(2) 0.9891(8) -0.0134(5) 0.063(3) Uani 1 1 d . . .
H1A H 0.4167 0.9302 -0.0323 0.075 Uiso 1 1 calc R . .
O3 O 0.6291(2) 0.3220(6) 0.3191(11) 0.164(7) Uani 1 1 d . . .
C47 C 0.5620(3) 0.3954(6) 0.3064(8) 0.090(4) Uani 1 1 d . . .
C3 C 0.4101(2) 1.0701(9) -0.0457(6) 0.071(3) Uani 1 1 d . . .
H3C H 0.3879 1.0673 -0.0861 0.085 Uiso 1 1 calc R . .
F2 F 0.5447(3) 0.4648(6) 0.2889(10) 0.208(6) Uani 1 1 d . . .
C2 C 0.4254(2) 1.1549(8) -0.0197(6) 0.068(3) Uani 1 1 d . . .
H2A H 0.4139 1.2100 -0.0443 0.082 Uiso 1 1 calc R . .
C29 C 0.6470(3) 0.6499(10) 0.0530(8) 0.088(3) Uani 1 1 d U . .
H29A H 0.6405 0.6259 0.0005 0.106 Uiso 1 1 calc R . .
C26 C 0.6685(3) 0.7182(11) 0.2022(7) 0.085(3) Uani 1 1 d U . .
C34 C 0.6924(3) 0.9345(8) 0.6684(6) 0.071(3) Uani 1 1 d . . .
H34A H 0.7040 0.9774 0.7080 0.085 Uiso 1 1 calc R . .
C19 C 0.7174(3) 0.8449(10) 0.3124(5) 0.073(3) Uani 1 1 d U . .
C37 C 0.5702(3) 0.7314(8) 0.5591(6) 0.062(3) Uani 1 1 d . . .
H37A H 0.5770 0.7933 0.5763 0.074 Uiso 1 1 calc R . .
C32 C 0.6748(3) 0.8903(8) 0.5321(6) 0.072(3) Uani 1 1 d . . .
H32A H 0.6751 0.9027 0.4777 0.087 Uiso 1 1 calc R . .
C22 C 0.7808(3) 0.9084(8) 0.3026(7) 0.083(3) Uani 1 1 d DU . .
H22 H 0.8050 0.9033 0.2869 0.099 Uiso 1 1 calc R . .
O2 O 0.6113(4) 0.4127(11) 0.2192(7) 0.165(5) Uani 1 1 d . . .
C42 C 0.5398(3) 0.6884(8) 0.5821(7) 0.070(3) Uani 1 1 d . . .
H42A H 0.5243 0.7215 0.6125 0.084 Uiso 1 1 calc R . .
C25 C 0.6765(3) 0.7643(11) 0.1406(5) 0.092(3) Uani 1 1 d DU . .
H25 H 0.6896 0.8223 0.1495 0.111 Uiso 1 1 calc R . .
C27 C 0.6469(3) 0.6290(10) 0.1884(7) 0.091(3) Uani 1 1 d U . .
H27A H 0.6411 0.5947 0.2323 0.109 Uiso 1 1 calc R . .
C39 C 0.5786(3) 0.5966(10) 0.4837(7) 0.087(4) Uani 1 1 d . . .
H39A H 0.5907 0.5633 0.4472 0.104 Uiso 1 1 calc R . .
C30 C 0.6662(3) 0.7309(11) 0.0617(6) 0.097(3) Uani 1 1 d DU . .
H30 H 0.6726 0.7638 0.0177 0.116 Uiso 1 1 calc R . .
C35 C 0.6738(3) 0.8551(9) 0.6900(6) 0.078(3) Uani 1 1 d . . .
H35A H 0.6742 0.8420 0.7446 0.094 Uiso 1 1 calc R . .
C41 C 0.5316(5) 0.5976(10) 0.5612(8) 0.113(5) Uani 1 1 d . . .
H41A H 0.5137 0.5652 0.5861 0.136 Uiso 1 1 calc R . .
O4 O 0.7040(4) 0.2753(9) 0.3869(7) 0.170(6) Uani 1 1 d D . .
H4 H 0.6958 0.2830 0.3380 0.255 Uiso 1 1 calc R . .
C33 C 0.6937(4) 0.9504(10) 0.5901(7) 0.092(4) Uani 1 1 d . . .
H33A H 0.7075 1.0024 0.5755 0.110 Uiso 1 1 calc R . .
C40 C 0.5468(3) 0.5542(10) 0.5097(9) 0.104(5) Uani 1 1 d . . .
H40A H 0.5372 0.4953 0.4893 0.124 Uiso 1 1 calc R . .
C24 C 0.7124(4) 0.9320(9) 0.3472(6) 0.096(4) Uani 1 1 d U . .
H24A H 0.6886 0.9407 0.3640 0.115 Uiso 1 1 calc R . .
C21 C 0.7691(4) 0.9863(12) 0.3395(7) 0.097(4) Uani 1 1 d U . .
H21A H 0.7881 1.0334 0.3514 0.117 Uiso 1 1 calc R . .
C28 C 0.6355(4) 0.5965(12) 0.1138(8) 0.098(3) Uani 1 1 d U . .
H28A H 0.6207 0.5411 0.1029 0.118 Uiso 1 1 calc R . .
C23 C 0.7375(4) 1.0067(12) 0.3603(8) 0.106(5) Uani 1 1 d . . .
H23A H 0.7320 1.0651 0.3819 0.127 Uiso 1 1 calc R . .
C20 C 0.7527(3) 0.8369(10) 0.2909(7) 0.126(7) Uani 1 1 d D . .
H20 H 0.7586 0.7802 0.2669 0.151 Uiso 1 1 calc R . .
C46 C 0.7234(4) 0.3618(10) 0.4210(8) 0.125(6) Uani 1 1 d D . .
H46A H 0.7080 0.3917 0.4560 0.188 Uiso 1 1 calc R . .
H46B H 0.7263 0.4047 0.3779 0.188 Uiso 1 1 calc R . .
H46C H 0.7487 0.3460 0.4517 0.188 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N1 2.062(5) . ?
Cu01 N2 2.086(6) . ?
Cu01 P1 2.239(2) . ?
Cu01 P2 2.239(2) . ?
P1 C31 1.819(8) . ?
P1 C45 1.827(9) . ?
P1 C38 1.860(10) . ?
P2 C26 1.806(11) . ?
P2 C43 1.830(11) . ?
P2 C19 1.846(11) . ?
S1 O1 1.309(9) . ?
S1 O3 1.324(9) . ?
S1 O2 1.439(11) . ?
S1 C47 1.897(11) . ?
N1 C18 1.342(8) . ?
N1 C11 1.354(8) . ?
N2 C15 1.345(9) . ?
N2 C12 1.358(8) . ?
N3 C8 1.327(9) . ?
N3 C5 1.373(10) . ?
N4 C7 1.325(8) . ?
N4 C6 1.364(10) . ?
C10 C16 1.398(9) . ?
C10 C11 1.408(8) . ?
C10 C7 1.454(9) . ?
F3 C47 1.311(12) . ?
C12 C9 1.408(9) . ?
C12 C11 1.446(9) . ?
C7 C8 1.434(10) . ?
C8 C9 1.458(9) . ?
C9 C13 1.386(10) . ?
C18 C17 1.399(10) . ?
C18 H18A 0.9500 . ?
F1 C47 1.431(15) . ?
C16 C17 1.362(11) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C5 C4 1.418(11) . ?
C5 C6 1.419(12) . ?
C31 C32 1.381(13) . ?
C31 C36 1.390(12) . ?
C13 C14 1.378(11) . ?
C13 H13A 0.9500 . ?
C6 C1 1.425(11) . ?
C15 C14 1.381(11) . ?
C15 H15A 0.9500 . ?
C14 H14A 0.9500 . ?
C4 C2 1.368(13) . ?
C4 H4B 0.9500 . ?
C43 C44 1.557(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C38 C39 1.357(15) . ?
C38 C37 1.455(14) . ?
C45 C44 1.535(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C36 C35 1.381(13) . ?
C36 H36A 0.9500 . ?
C1 C3 1.372(15) . ?
C1 H1A 0.9500 . ?
C47 F2 1.177(12) . ?
C3 C2 1.369(16) . ?
C3 H3C 0.9500 . ?
C2 H2A 0.9500 . ?
C29 C30 1.34(2) . ?
C29 C28 1.41(2) . ?
C29 H29A 0.9500 . ?
C26 C25 1.317(18) . ?
C26 C27 1.485(19) . ?
C34 C33 1.367(16) . ?
C34 C35 1.396(16) . ?
C34 H34A 0.9500 . ?
C19 C20 1.374(15) . ?
C19 C24 1.406(18) . ?
C37 C42 1.363(15) . ?
C37 H37A 0.9500 . ?
C32 C33 1.388(14) . ?
C32 H32A 0.9500 . ?
C22 C21 1.382(19) . ?
C22 C20 1.416(9) . ?
C22 H22 0.9500 . ?
C42 C41 1.363(17) . ?
C42 H42A 0.9500 . ?
C25 C30 1.413(9) . ?
C25 H25 0.9500 . ?
C27 C28 1.347(16) . ?
C27 H27A 0.9500 . ?
C39 C40 1.422(17) . ?
C39 H39A 0.9500 . ?
C30 H30 0.9500 . ?
C35 H35A 0.9500 . ?
C41 C40 1.278(17) . ?
C41 H41A 0.9500 . ?
O4 C46 1.481(9) . ?
O4 H4 0.8400 . ?
C33 H33A 0.9500 . ?
C40 H40A 0.9500 . ?
C24 C23 1.384(16) . ?
C24 H24A 0.9500 . ?
C21 C23 1.27(2) . ?
C21 H21A 0.9500 . ?
C28 H28A 0.9500 . ?
C23 H23A 0.9500 . ?
C20 H20 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu01 N2 80.5(2) . . ?
N1 Cu01 P1 119.06(17) . . ?
N2 Cu01 P1 124.26(18) . . ?
N1 Cu01 P2 110.06(17) . . ?
N2 Cu01 P2 116.96(19) . . ?
P1 Cu01 P2 104.56(10) . . ?
C31 P1 C45 101.3(4) . . ?
C31 P1 C38 104.5(4) . . ?
C45 P1 C38 103.2(5) . . ?
C31 P1 Cu01 114.5(3) . . ?
C45 P1 Cu01 111.6(3) . . ?
C38 P1 Cu01 119.7(3) . . ?
C26 P2 C43 101.6(6) . . ?
C26 P2 C19 107.1(5) . . ?
C43 P2 C19 103.0(5) . . ?
C26 P2 Cu01 114.5(3) . . ?
C43 P2 Cu01 110.4(3) . . ?
C19 P2 Cu01 118.4(4) . . ?
O1 S1 O3 125.7(8) . . ?
O1 S1 O2 119.1(8) . . ?
O3 S1 O2 101.8(10) . . ?
O1 S1 C47 104.0(5) . . ?
O3 S1 C47 104.9(5) . . ?
O2 S1 C47 96.9(7) . . ?
C18 N1 C11 118.0(6) . . ?
C18 N1 Cu01 128.6(5) . . ?
C11 N1 Cu01 113.2(4) . . ?
C15 N2 C12 117.6(6) . . ?
C15 N2 Cu01 130.4(5) . . ?
C12 N2 Cu01 111.8(4) . . ?
C8 N3 C5 117.0(6) . . ?
C7 N4 C6 117.4(6) . . ?
C16 C10 C11 117.8(6) . . ?
C16 C10 C7 122.4(6) . . ?
C11 C10 C7 119.8(6) . . ?
N2 C12 C9 121.9(6) . . ?
N2 C12 C11 117.4(6) . . ?
C9 C12 C11 120.6(6) . . ?
N1 C11 C10 122.8(6) . . ?
N1 C11 C12 116.7(5) . . ?
C10 C11 C12 120.6(6) . . ?
N4 C7 C8 121.7(6) . . ?
N4 C7 C10 118.7(6) . . ?
C8 C7 C10 119.6(5) . . ?
N3 C8 C7 121.8(6) . . ?
N3 C8 C9 118.2(6) . . ?
C7 C8 C9 119.9(6) . . ?
C13 C9 C12 119.0(6) . . ?
C13 C9 C8 121.6(6) . . ?
C12 C9 C8 119.4(6) . . ?
N1 C18 C17 122.0(6) . . ?
N1 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C17 C16 C10 119.2(6) . . ?
C17 C16 H16A 120.4 . . ?
C10 C16 H16A 120.4 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
N3 C5 C4 120.0(8) . . ?
N3 C5 C6 120.9(7) . . ?
C4 C5 C6 119.1(7) . . ?
C32 C31 C36 119.0(8) . . ?
C32 C31 P1 117.5(6) . . ?
C36 C31 P1 123.4(6) . . ?
C14 C13 C9 118.7(7) . . ?
C14 C13 H13A 120.6 . . ?
C9 C13 H13A 120.6 . . ?
N4 C6 C5 121.1(6) . . ?
N4 C6 C1 120.0(8) . . ?
C5 C6 C1 118.9(8) . . ?
N2 C15 C14 123.2(7) . . ?
N2 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C2 C4 C5 119.1(10) . . ?
C2 C4 H4B 120.5 . . ?
C5 C4 H4B 120.5 . . ?
C44 C43 P2 114.2(6) . . ?
C44 C43 H43A 108.7 . . ?
P2 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
P2 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C39 C38 C37 114.7(10) . . ?
C39 C38 P1 121.8(8) . . ?
C37 C38 P1 123.3(7) . . ?
C44 C45 P1 113.7(6) . . ?
C44 C45 H45A 108.8 . . ?
P1 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
P1 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C44 C43 116.2(7) . . ?
C45 C44 H44A 108.2 . . ?
C43 C44 H44A 108.2 . . ?
C45 C44 H44B 108.2 . . ?
C43 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C35 C36 C31 120.2(9) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
C3 C1 C6 120.1(10) . . ?
C3 C1 H1A 120.0 . . ?
C6 C1 H1A 120.0 . . ?
F2 C47 F3 116.3(13) . . ?
F2 C47 F1 110.6(12) . . ?
F3 C47 F1 99.8(7) . . ?
F2 C47 S1 113.1(8) . . ?
F3 C47 S1 115.3(7) . . ?
F1 C47 S1 99.3(8) . . ?
C2 C3 C1 120.1(8) . . ?
C2 C3 H3C 120.0 . . ?
C1 C3 H3C 120.0 . . ?
C4 C2 C3 122.8(9) . . ?
C4 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C30 C29 C28 126.7(13) . . ?
C30 C29 H29A 116.6 . . ?
C28 C29 H29A 116.6 . . ?
C25 C26 C27 119.0(11) . . ?
C25 C26 P2 125.2(11) . . ?
C27 C26 P2 115.5(10) . . ?
C33 C34 C35 120.0(9) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C20 C19 C24 112.4(11) . . ?
C20 C19 P2 130.0(11) . . ?
C24 C19 P2 117.7(8) . . ?
C42 C37 C38 119.9(10) . . ?
C42 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C31 C32 C33 121.0(10) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C21 C22 C20 112.5(12) . . ?
C21 C22 H22 123.8 . . ?
C20 C22 H22 123.8 . . ?
C37 C42 C41 119.8(12) . . ?
C37 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C26 C25 C30 122.6(14) . . ?
C26 C25 H25 118.7 . . ?
C30 C25 H25 118.7 . . ?
C28 C27 C26 120.1(14) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C38 C39 C40 123.3(11) . . ?
C38 C39 H39A 118.4 . . ?
C40 C39 H39A 118.4 . . ?
C29 C30 C25 115.8(14) . . ?
C29 C30 H30 122.1 . . ?
C25 C30 H30 122.1 . . ?
C36 C35 C34 120.0(9) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C40 C41 C42 123.1(13) . . ?
C40 C41 H41A 118.4 . . ?
C42 C41 H41A 118.4 . . ?
C46 O4 H4 109.5 . . ?
C34 C33 C32 119.7(11) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C41 C40 C39 118.0(12) . . ?
C41 C40 H40A 121.0 . . ?
C39 C40 H40A 121.0 . . ?
C23 C24 C19 128.6(14) . . ?
C23 C24 H24A 115.7 . . ?
C19 C24 H24A 115.7 . . ?
C23 C21 C22 131.9(16) . . ?
C23 C21 H21A 114.0 . . ?
C22 C21 H21A 114.0 . . ?
C27 C28 C29 115.8(15) . . ?
C27 C28 H28A 122.1 . . ?
C29 C28 H28A 122.1 . . ?
C21 C23 C24 110.7(17) . . ?
C21 C23 H23A 124.6 . . ?
C24 C23 H23A 124.6 . . ?
C19 C20 C22 123.8(13) . . ?
C19 C20 H20 118.1 . . ?
C22 C20 H20 118.1 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu01 P1 C31 -143.0(3) . . . . ?
N2 Cu01 P1 C31 -44.4(4) . . . . ?
P2 Cu01 P1 C31 93.6(3) . . . . ?
N1 Cu01 P1 C45 102.8(4) . . . . ?
N2 Cu01 P1 C45 -158.6(4) . . . . ?
P2 Cu01 P1 C45 -20.6(3) . . . . ?
N1 Cu01 P1 C38 -17.8(4) . . . . ?
N2 Cu01 P1 C38 80.8(4) . . . . ?
P2 Cu01 P1 C38 -141.1(4) . . . . ?
N1 Cu01 P2 C26 5.9(6) . . . . ?
N2 Cu01 P2 C26 -83.4(6) . . . . ?
P1 Cu01 P2 C26 134.9(6) . . . . ?
N1 Cu01 P2 C43 -108.0(4) . . . . ?
N2 Cu01 P2 C43 162.7(4) . . . . ?
P1 Cu01 P2 C43 21.0(3) . . . . ?
N1 Cu01 P2 C19 133.8(4) . . . . ?
N2 Cu01 P2 C19 44.5(4) . . . . ?
P1 Cu01 P2 C19 -97.2(3) . . . . ?
N2 Cu01 N1 C18 -179.9(6) . . . . ?
P1 Cu01 N1 C18 -55.8(6) . . . . ?
P2 Cu01 N1 C18 64.8(6) . . . . ?
N2 Cu01 N1 C11 5.9(4) . . . . ?
P1 Cu01 N1 C11 129.9(4) . . . . ?
P2 Cu01 N1 C11 -109.4(4) . . . . ?
N1 Cu01 N2 C15 179.3(8) . . . . ?
P1 Cu01 N2 C15 60.5(8) . . . . ?
P2 Cu01 N2 C15 -72.9(8) . . . . ?
N1 Cu01 N2 C12 -6.3(5) . . . . ?
P1 Cu01 N2 C12 -125.1(4) . . . . ?
P2 Cu01 N2 C12 101.5(5) . . . . ?
C15 N2 C12 C9 1.5(10) . . . . ?
Cu01 N2 C12 C9 -173.7(5) . . . . ?
C15 N2 C12 C11 -179.0(7) . . . . ?
Cu01 N2 C12 C11 5.8(7) . . . . ?
C18 N1 C11 C10 1.0(9) . . . . ?
Cu01 N1 C11 C10 175.9(5) . . . . ?
C18 N1 C11 C12 -179.5(6) . . . . ?
Cu01 N1 C11 C12 -4.6(7) . . . . ?
C16 C10 C11 N1 -0.6(9) . . . . ?
C7 C10 C11 N1 -179.5(6) . . . . ?
C16 C10 C11 C12 179.9(6) . . . . ?
C7 C10 C11 C12 1.0(9) . . . . ?
N2 C12 C11 N1 -0.9(9) . . . . ?
C9 C12 C11 N1 178.6(6) . . . . ?
N2 C12 C11 C10 178.6(6) . . . . ?
C9 C12 C11 C10 -1.9(9) . . . . ?
C6 N4 C7 C8 1.0(10) . . . . ?
C6 N4 C7 C10 -179.0(6) . . . . ?
C16 C10 C7 N4 1.7(10) . . . . ?
C11 C10 C7 N4 -179.5(6) . . . . ?
C16 C10 C7 C8 -178.3(6) . . . . ?
C11 C10 C7 C8 0.5(9) . . . . ?
C5 N3 C8 C7 -0.2(10) . . . . ?
C5 N3 C8 C9 -179.6(6) . . . . ?
N4 C7 C8 N3 -0.6(11) . . . . ?
C10 C7 C8 N3 179.4(6) . . . . ?
N4 C7 C8 C9 178.8(6) . . . . ?
C10 C7 C8 C9 -1.2(10) . . . . ?
N2 C12 C9 C13 0.0(11) . . . . ?
C11 C12 C9 C13 -179.5(7) . . . . ?
N2 C12 C9 C8 -179.4(6) . . . . ?
C11 C12 C9 C8 1.1(10) . . . . ?
N3 C8 C9 C13 0.5(11) . . . . ?
C7 C8 C9 C13 -178.9(7) . . . . ?
N3 C8 C9 C12 179.8(6) . . . . ?
C7 C8 C9 C12 0.4(10) . . . . ?
C11 N1 C18 C17 -1.2(11) . . . . ?
Cu01 N1 C18 C17 -175.2(6) . . . . ?
C11 C10 C16 C17 0.5(10) . . . . ?
C7 C10 C16 C17 179.3(7) . . . . ?
C10 C16 C17 C18 -0.7(11) . . . . ?
N1 C18 C17 C16 1.1(12) . . . . ?
C8 N3 C5 C4 179.9(7) . . . . ?
C8 N3 C5 C6 0.5(11) . . . . ?
C45 P1 C31 C32 101.6(8) . . . . ?
C38 P1 C31 C32 -151.4(8) . . . . ?
Cu01 P1 C31 C32 -18.5(9) . . . . ?
C45 P1 C31 C36 -76.0(8) . . . . ?
C38 P1 C31 C36 30.9(8) . . . . ?
Cu01 P1 C31 C36 163.8(6) . . . . ?
C12 C9 C13 C14 -1.7(12) . . . . ?
C8 C9 C13 C14 177.7(8) . . . . ?
C7 N4 C6 C5 -0.7(11) . . . . ?
C7 N4 C6 C1 179.7(7) . . . . ?
N3 C5 C6 N4 -0.1(12) . . . . ?
C4 C5 C6 N4 -179.6(8) . . . . ?
N3 C5 C6 C1 179.6(7) . . . . ?
C4 C5 C6 C1 0.1(12) . . . . ?
C12 N2 C15 C14 -1.3(13) . . . . ?
Cu01 N2 C15 C14 172.8(7) . . . . ?
C9 C13 C14 C15 1.9(14) . . . . ?
N2 C15 C14 C13 -0.4(15) . . . . ?
N3 C5 C4 C2 179.6(8) . . . . ?
C6 C5 C4 C2 -0.9(13) . . . . ?
C26 P2 C43 C44 -167.7(7) . . . . ?
C19 P2 C43 C44 81.4(8) . . . . ?
Cu01 P2 C43 C44 -45.9(7) . . . . ?
C31 P1 C38 C39 -152.4(9) . . . . ?
C45 P1 C38 C39 -46.9(10) . . . . ?
Cu01 P1 C38 C39 77.7(10) . . . . ?
C31 P1 C38 C37 32.8(9) . . . . ?
C45 P1 C38 C37 138.3(8) . . . . ?
Cu01 P1 C38 C37 -97.0(7) . . . . ?
C31 P1 C45 C44 -77.4(7) . . . . ?
C38 P1 C45 C44 174.6(6) . . . . ?
Cu01 P1 C45 C44 44.8(7) . . . . ?
P1 C45 C44 C43 -78.1(9) . . . . ?
P2 C43 C44 C45 79.4(9) . . . . ?
C32 C31 C36 C35 -1.0(14) . . . . ?
P1 C31 C36 C35 176.6(8) . . . . ?
N4 C6 C1 C3 179.3(8) . . . . ?
C5 C6 C1 C3 -0.3(13) . . . . ?
O1 S1 C47 F2 51.3(15) . . . . ?
O3 S1 C47 F2 -175.3(15) . . . . ?
O2 S1 C47 F2 -71.1(15) . . . . ?
O1 S1 C47 F3 -171.5(10) . . . . ?
O3 S1 C47 F3 -38.0(13) . . . . ?
O2 S1 C47 F3 66.2(11) . . . . ?
O1 S1 C47 F1 -65.9(7) . . . . ?
O3 S1 C47 F1 67.5(10) . . . . ?
O2 S1 C47 F1 171.7(8) . . . . ?
C6 C1 C3 C2 1.4(14) . . . . ?
C5 C4 C2 C3 2.1(15) . . . . ?
C1 C3 C2 C4 -2.4(15) . . . . ?
C43 P2 C26 C25 -132.3(10) . . . . ?
C19 P2 C26 C25 -24.7(11) . . . . ?
Cu01 P2 C26 C25 108.7(9) . . . . ?
C43 P2 C26 C27 53.6(9) . . . . ?
C19 P2 C26 C27 161.2(8) . . . . ?
Cu01 P2 C26 C27 -65.4(9) . . . . ?
C26 P2 C19 C20 -51.1(11) . . . . ?
C43 P2 C19 C20 55.6(10) . . . . ?
Cu01 P2 C19 C20 177.7(8) . . . . ?
C26 P2 C19 C24 130.2(8) . . . . ?
C43 P2 C19 C24 -123.1(8) . . . . ?
Cu01 P2 C19 C24 -1.1(9) . . . . ?
C39 C38 C37 C42 3.9(14) . . . . ?
P1 C38 C37 C42 179.0(8) . . . . ?
C36 C31 C32 C33 0.8(17) . . . . ?
P1 C31 C32 C33 -177.0(10) . . . . ?
C38 C37 C42 C41 3.9(17) . . . . ?
C27 C26 C25 C30 -1.9(16) . . . . ?
P2 C26 C25 C30 -175.8(8) . . . . ?
C25 C26 C27 C28 -0.4(17) . . . . ?
P2 C26 C27 C28 174.1(9) . . . . ?
C37 C38 C39 C40 -4.5(18) . . . . ?
P1 C38 C39 C40 -179.7(11) . . . . ?
C28 C29 C30 C25 1.3(18) . . . . ?
C26 C25 C30 C29 1.5(17) . . . . ?
C31 C36 C35 C34 2.6(16) . . . . ?
C33 C34 C35 C36 -3.9(18) . . . . ?
C37 C42 C41 C40 -12(2) . . . . ?
C35 C34 C33 C32 4(2) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C42 C41 C40 C39 12(3) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C20 C19 C24 C23 1.0(16) . . . . ?
P2 C19 C24 C23 180.0(10) . . . . ?
C20 C22 C21 C23 -4(2) . . . . ?
C26 C27 C28 C29 2.8(17) . . . . ?
C30 C29 C28 C27 -3.5(19) . . . . ?
C22 C21 C23 C24 5(2) . . . . ?
C19 C24 C23 C21 -3.2(18) . . . . ?
C24 C19 C20 C22 0.0(15) . . . . ?
P2 C19 C20 C22 -178.8(8) . . . . ?
C21 C22 C20 C19 1.2(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.261
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_exp_4669
_database_code_depnum_ccdc_archive 'CCDC 1912915'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-11-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C53 H40 Cu N4 O P2, C1 F3 O3 S1'
_chemical_formula_sum            'C54 H40 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         1023.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.2578(3)
_cell_length_b                   12.8635(4)
_cell_length_c                   19.4889(5)
_cell_angle_alpha                73.352(2)
_cell_angle_beta                 83.084(2)
_cell_angle_gamma                87.362(3)
_cell_volume                     2445.68(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7929
_cell_measurement_temperature    109.8
_cell_measurement_theta_max      29.1606
_cell_measurement_theta_min      2.9191
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19197
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      109.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9046   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00  -56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9046  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827   77.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827   77.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827  -37.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827   37.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827  -77.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827   77.0000    0.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0544061000
_diffrn_orient_matrix_UB_12      -0.0329942000
_diffrn_orient_matrix_UB_13      0.0015286000
_diffrn_orient_matrix_UB_21      -0.0427682000
_diffrn_orient_matrix_UB_22      0.0454420000
_diffrn_orient_matrix_UB_23      -0.0019993000
_diffrn_orient_matrix_UB_31      0.0078861000
_diffrn_orient_matrix_UB_32      0.0126427000
_diffrn_orient_matrix_UB_33      -0.0381450000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8435
_reflns_number_total             9605
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0014P)²+8.9036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1483
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.11626(5) 0.18358(4) 0.70547(3) 0.01728(13) Uani 1 1 d . . .
P1 P 0.06925(10) 0.12258(9) 0.82524(6) 0.0197(2) Uani 1 1 d . . .
P2 P 0.32774(10) 0.20595(8) 0.65602(6) 0.0180(2) Uani 1 1 d . . .
O1 O 0.3230(3) 0.0270(2) 0.78721(15) 0.0204(6) Uani 1 1 d . . .
N1 N 0.0203(3) 0.0887(3) 0.65696(18) 0.0215(7) Uani 1 1 d . . .
C7 C -0.1071(4) 0.1205(3) 0.8565(2) 0.0244(9) Uani 1 1 d . . .
N2 N 0.0021(3) 0.3026(3) 0.64499(18) 0.0200(7) Uani 1 1 d . . .
C1 C 0.1423(4) 0.1899(3) 0.8819(2) 0.0215(9) Uani 1 1 d . . .
C28 C 0.3450(4) 0.2651(3) 0.5579(2) 0.0202(8) Uani 1 1 d . . .
C5 C 0.1749(5) 0.3568(4) 0.9121(3) 0.0384(12) Uani 1 1 d . . .
H5 H 0.1589 0.4324 0.9044 0.046 Uiso 1 1 calc R . .
C24 C 0.4215(4) 0.0784(3) 0.6660(2) 0.0201(8) Uani 1 1 d . . .
C45 C -0.0514(4) 0.1504(4) 0.6053(2) 0.0225(9) Uani 1 1 d . . .
C44 C -0.0609(4) 0.2660(3) 0.5981(2) 0.0215(9) Uani 1 1 d . . .
C34 C 0.4278(4) 0.2897(3) 0.6903(2) 0.0226(9) Uani 1 1 d . . .
C14 C 0.1176(4) -0.0207(3) 0.8582(2) 0.0219(9) Uani 1 1 d . . .
C31 C 0.3508(4) 0.3518(3) 0.4080(2) 0.0261(9) Uani 1 1 d . . .
H31 H 0.3521 0.3818 0.3574 0.031 Uiso 1 1 calc R . .
C30 C 0.2702(4) 0.2638(4) 0.4447(2) 0.0259(9) Uani 1 1 d . . .
H30 H 0.2176 0.2329 0.4188 0.031 Uiso 1 1 calc R . .
C33 C 0.4281(4) 0.3521(3) 0.5207(2) 0.0241(9) Uani 1 1 d . . .
H33 H 0.4834 0.3814 0.5461 0.029 Uiso 1 1 calc R . .
C29 C 0.2672(4) 0.2218(3) 0.5185(2) 0.0242(9) Uani 1 1 d . . .
H29 H 0.2114 0.1625 0.5431 0.029 Uiso 1 1 calc R . .
C25 C 0.4015(4) -0.0021(3) 0.7318(2) 0.0206(8) Uani 1 1 d . . .
C6 C 0.1202(5) 0.3007(4) 0.8704(2) 0.0302(10) Uani 1 1 d . . .
H6 H 0.0675 0.3389 0.8341 0.036 Uiso 1 1 calc R . .
C13 C 0.2411(4) -0.0542(3) 0.8319(2) 0.0219(9) Uani 1 1 d . . .
C21 C 0.5365(4) -0.1276(4) 0.6863(3) 0.0277(10) Uani 1 1 d . . .
H21 H 0.5768 -0.1971 0.6923 0.033 Uiso 1 1 calc R . .
C35 C 0.5639(4) 0.2809(4) 0.6870(3) 0.0305(10) Uani 1 1 d . . .
H35 H 0.6095 0.2318 0.6640 0.037 Uiso 1 1 calc R . .
C23 C 0.5028(4) 0.0530(4) 0.6106(2) 0.0255(9) Uani 1 1 d . . .
H23 H 0.5189 0.1059 0.5652 0.031 Uiso 1 1 calc R . .
C2 C 0.2196(4) 0.1348(4) 0.9356(2) 0.0276(10) Uani 1 1 d . . .
H2 H 0.2344 0.0589 0.9443 0.033 Uiso 1 1 calc R . .
C40 C -0.0089(4) 0.4081(3) 0.6408(2) 0.0261(9) Uani 1 1 d . . .
H40 H 0.0347 0.4345 0.6727 0.031 Uiso 1 1 calc R . .
C49 C 0.0257(5) -0.0182(4) 0.6664(3) 0.0298(10) Uani 1 1 d . . .
H49 H 0.0745 -0.0621 0.7028 0.036 Uiso 1 1 calc R . .
C17 C 0.1960(5) -0.2397(4) 0.8939(2) 0.0342(11) Uani 1 1 d . . .
H17 H 0.2201 -0.3143 0.9057 0.041 Uiso 1 1 calc R . .
C46 C -0.1142(4) 0.1062(4) 0.5600(2) 0.0304(10) Uani 1 1 d . . .
C19 C 0.4195(4) -0.1910(3) 0.8168(2) 0.0258(9) Uani 1 1 d . . .
C22 C 0.5608(4) -0.0490(4) 0.6210(3) 0.0299(10) Uani 1 1 d . . .
H22 H 0.6176 -0.0651 0.5830 0.036 Uiso 1 1 calc R . .
C39 C 0.3627(5) 0.3630(4) 0.7236(2) 0.0282(10) Uani 1 1 d . . .
H39 H 0.2697 0.3700 0.7261 0.034 Uiso 1 1 calc R . .
C43 C -0.1309(4) 0.3362(4) 0.5458(2) 0.0286(10) Uani 1 1 d . . .
C15 C 0.0357(5) -0.1003(4) 0.9040(2) 0.0302(10) Uani 1 1 d . . .
H15 H -0.0481 -0.0804 0.9233 0.036 Uiso 1 1 calc R . .
C32 C 0.4289(5) 0.3950(3) 0.4463(2) 0.0282(10) Uani 1 1 d . . .
H32 H 0.4838 0.4547 0.4214 0.034 Uiso 1 1 calc R . .
C20 C 0.4541(4) -0.1073(3) 0.7438(2) 0.0222(9) Uani 1 1 d . . .
C50 C -0.1806(4) 0.1803(5) 0.5028(3) 0.0371(12) Uani 1 1 d . . .
C48 C -0.0383(5) -0.0688(4) 0.6245(3) 0.0391(12) Uani 1 1 d . . .
H48 H -0.0345 -0.1454 0.6335 0.047 Uiso 1 1 calc R . .
N3 N -0.2333(4) 0.1363(5) 0.4561(3) 0.0536(14) Uani 1 1 d . . .
C38 C 0.4328(5) 0.4258(4) 0.7532(3) 0.0375(12) Uani 1 1 d . . .
H38 H 0.3880 0.4758 0.7756 0.045 Uiso 1 1 calc R . .
C42 C -0.1409(5) 0.4465(4) 0.5440(3) 0.0362(12) Uani 1 1 d . . .
H42 H -0.1889 0.4961 0.5096 0.043 Uiso 1 1 calc R . .
C18 C 0.2832(4) -0.1623(3) 0.8480(2) 0.0240(9) Uani 1 1 d . . .
C37 C 0.5686(5) 0.4156(4) 0.7500(3) 0.0351(11) Uani 1 1 d . . .
H37 H 0.6165 0.4585 0.7705 0.042 Uiso 1 1 calc R . .
C41 C -0.0814(5) 0.4813(4) 0.5918(3) 0.0357(12) Uani 1 1 d . . .
H41 H -0.0890 0.5552 0.5918 0.043 Uiso 1 1 calc R . .
C4 C 0.2519(5) 0.3010(4) 0.9640(3) 0.0385(12) Uani 1 1 d . . .
H4 H 0.2898 0.3386 0.9920 0.046 Uiso 1 1 calc R . .
N4 N -0.2409(5) 0.3630(5) 0.4390(2) 0.0541(14) Uani 1 1 d . . .
C12 C -0.1593(5) 0.1440(4) 0.9192(3) 0.0347(11) Uani 1 1 d . . .
H12 H -0.1023 0.1624 0.9488 0.042 Uiso 1 1 calc R . .
C36 C 0.6340(5) 0.3437(4) 0.7172(3) 0.0377(12) Uani 1 1 d . . .
H36 H 0.7269 0.3368 0.7152 0.045 Uiso 1 1 calc R . .
C51 C -0.1862(4) 0.2913(5) 0.4946(2) 0.0356(12) Uani 1 1 d . . .
C3 C 0.2750(5) 0.1901(4) 0.9762(3) 0.0353(11) Uani 1 1 d . . .
H3 H 0.3286 0.1525 1.0122 0.042 Uiso 1 1 calc R . .
C8 C -0.1928(5) 0.0914(4) 0.8142(3) 0.0365(12) Uani 1 1 d . . .
H8 H -0.1591 0.0742 0.7711 0.044 Uiso 1 1 calc R . .
C9 C -0.3278(5) 0.0878(5) 0.8357(3) 0.0441(13) Uani 1 1 d . . .
H9 H -0.3856 0.0680 0.8071 0.053 Uiso 1 1 calc R . .
C26 C 0.5192(5) -0.1832(4) 0.8691(3) 0.0395(12) Uani 1 1 d . . .
H26A H 0.6082 -0.1968 0.8487 0.059 Uiso 1 1 calc R . .
H26B H 0.4981 -0.2373 0.9157 0.059 Uiso 1 1 calc R . .
H26C H 0.5142 -0.1104 0.8759 0.059 Uiso 1 1 calc R . .
C47 C -0.1058(5) -0.0055(4) 0.5707(3) 0.0381(12) Uani 1 1 d . . .
H47 H -0.1468 -0.0378 0.5408 0.046 Uiso 1 1 calc R . .
C16 C 0.0749(5) -0.2083(4) 0.9222(3) 0.0377(12) Uani 1 1 d . . .
H16 H 0.0182 -0.2616 0.9543 0.045 Uiso 1 1 calc R . .
C10 C -0.2940(5) 0.1411(4) 0.9397(3) 0.0450(14) Uani 1 1 d . . .
H10 H -0.3281 0.1586 0.9826 0.054 Uiso 1 1 calc R . .
C11 C -0.3781(5) 0.1129(4) 0.8982(3) 0.0455(14) Uani 1 1 d . . .
H11 H -0.4701 0.1107 0.9124 0.055 Uiso 1 1 calc R . .
C27 C 0.4243(5) -0.3062(4) 0.8087(3) 0.0333(11) Uani 1 1 d . . .
H27A H 0.3588 -0.3126 0.7775 0.050 Uiso 1 1 calc R . .
H27B H 0.4051 -0.3586 0.8562 0.050 Uiso 1 1 calc R . .
H27C H 0.5119 -0.3212 0.7873 0.050 Uiso 1 1 calc R . .
C53 C -0.2849(5) 0.2060(7) 0.4027(3) 0.064(2) Uani 1 1 d . . .
H53 H -0.3229 0.1793 0.3691 0.077 Uiso 1 1 calc R . .
C52 C -0.2865(6) 0.3199(7) 0.3930(3) 0.064(2) Uani 1 1 d . . .
H52 H -0.3216 0.3665 0.3520 0.076 Uiso 1 1 calc R . .
S2 S -0.1174(2) 0.6029(2) 0.75068(15) 0.0345(8) Uani 0.493(4) 1 d PDU A 2
S1 S 0.0341(2) 0.64362(19) 0.73417(13) 0.0341(7) Uani 0.507(4) 1 d PDU A 1
O4 O -0.0247(11) 0.6683(13) 0.6683(6) 0.040(3) Uani 0.507(4) 1 d PDU A 1
F6 F -0.0335(16) 0.5978(9) 0.8718(6) 0.063(3) Uani 0.493(4) 1 d PDU A 2
O2 O 0.0978(7) 0.7339(5) 0.7442(4) 0.0353(16) Uani 0.507(4) 1 d PDU A 1
O3 O 0.1078(10) 0.5436(6) 0.7508(5) 0.060(2) Uani 0.507(4) 1 d PDU A 1
F2 F -0.1655(14) 0.5261(13) 0.7993(7) 0.155(6) Uani 0.507(4) 1 d PDU A 1
F1 F -0.1806(10) 0.7009(13) 0.7966(8) 0.151(5) Uani 0.507(4) 1 d PDU A 1
C54 C -0.0968(12) 0.6152(10) 0.8027(7) 0.080(4) Uani 0.507(4) 1 d PDU A 1
O5 O -0.2444(7) 0.6374(7) 0.7753(5) 0.049(2) Uani 0.493(4) 1 d PDU A 2
O6 O -0.1003(10) 0.4873(6) 0.7721(5) 0.053(2) Uani 0.493(4) 1 d PDU A 2
C55 C -0.0072(12) 0.6462(9) 0.8007(6) 0.072(4) Uani 0.493(4) 1 d PDU A 2
F4 F -0.0064(17) 0.7555(8) 0.7861(5) 0.149(6) Uani 0.493(4) 1 d PDU A 2
F5 F 0.1171(9) 0.6110(14) 0.7843(6) 0.143(5) Uani 0.493(4) 1 d PDU A 2
F3 F -0.068(2) 0.6023(19) 0.8704(7) 0.131(6) Uani 0.507(4) 1 d PDU A 1
O7 O -0.0731(12) 0.6549(15) 0.6777(6) 0.044(3) Uani 0.493(4) 1 d PDU 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
Cu1 P1 2.2384(11) . ?
Cu1 P2 2.2611(11) . ?
Cu1 N1 2.086(3) . ?
Cu1 N2 2.059(3) . ?
P1 C7 1.837(4) . ?
P1 C1 1.827(4) . ?
P1 C14 1.836(4) . ?
P2 C28 1.835(4) . ?
P2 C24 1.837(4) . ?
P2 C34 1.828(4) . ?
O1 C25 1.396(5) . ?
O1 C13 1.392(5) . ?
N1 C45 1.361(5) . ?
N1 C49 1.333(5) . ?
C7 C12 1.384(6) . ?
C7 C8 1.404(7) . ?
N2 C44 1.375(5) . ?
N2 C40 1.337(5) . ?
C1 C6 1.390(6) . ?
C1 C2 1.396(6) . ?
C28 C33 1.406(6) . ?
C28 C29 1.404(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(7) . ?
C5 C4 1.374(8) . ?
C24 C25 1.398(6) . ?
C24 C23 1.389(6) . ?
C45 C44 1.454(6) . ?
C45 C46 1.405(6) . ?
C44 C43 1.400(6) . ?
C34 C35 1.391(6) . ?
C34 C39 1.396(6) . ?
C14 C13 1.404(6) . ?
C14 C15 1.388(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.398(6) . ?
C31 C32 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.396(6) . ?
C29 H29 0.9500 . ?
C25 C20 1.399(6) . ?
C6 H6 0.9500 . ?
C13 C18 1.395(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C21 C20 1.399(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.411(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(6) . ?
C17 C16 1.387(7) . ?
C46 C50 1.461(7) . ?
C46 C47 1.392(7) . ?
C19 C20 1.531(6) . ?
C19 C18 1.529(6) . ?
C19 C26 1.555(6) . ?
C19 C27 1.533(6) . ?
C22 H22 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.386(6) . ?
C43 C42 1.408(7) . ?
C43 C51 1.465(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C32 H32 0.9500 . ?
C50 N3 1.372(6) . ?
C50 C51 1.390(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.370(8) . ?
N3 C53 1.312(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.357(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(7) . ?
C41 H41 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.391(7) . ?
N4 C51 1.366(6) . ?
N4 C52 1.319(8) . ?
C12 H12 0.9500 . ?
C12 C10 1.390(7) . ?
C36 H36 0.9500 . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.396(7) . ?
C9 H9 0.9500 . ?
C9 C11 1.384(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C47 H47 0.9500 . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(8) . ?
C11 H11 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.422(10) . ?
C52 H52 0.9500 . ?
S2 O5 1.430(7) . ?
S2 O6 1.433(7) . ?
S2 C55 1.780(11) . ?
S2 O7 1.415(10) . ?
S1 O4 1.431(10) . ?
S1 O2 1.431(7) . ?
S1 O3 1.436(7) . ?
S1 C54 1.747(12) . ?
F6 C55 1.346(12) . ?
F2 C54 1.394(11) . ?
F1 C54 1.354(12) . ?
C54 F3 1.350(13) . ?
C55 F4 1.352(11) . ?
C55 F5 1.365(12) . ?

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
P1 Cu1 P2 120.01(4) . . ?
N1 Cu1 P1 109.22(10) . . ?
N1 Cu1 P2 109.63(10) . . ?
N2 Cu1 P1 120.68(10) . . ?
N2 Cu1 P2 109.03(10) . . ?
N2 Cu1 N1 81.10(14) . . ?
C7 P1 Cu1 114.13(15) . . ?
C1 P1 Cu1 118.76(14) . . ?
C1 P1 C7 104.20(19) . . ?
C1 P1 C14 104.86(19) . . ?
C14 P1 Cu1 110.71(13) . . ?
C14 P1 C7 102.6(2) . . ?
C28 P2 Cu1 113.23(13) . . ?
C28 P2 C24 102.08(18) . . ?
C24 P2 Cu1 113.92(13) . . ?
C34 P2 Cu1 116.25(14) . . ?
C34 P2 C28 105.55(19) . . ?
C34 P2 C24 104.38(19) . . ?
C13 O1 C25 115.2(3) . . ?
C45 N1 Cu1 111.8(3) . . ?
C49 N1 Cu1 130.1(3) . . ?
C49 N1 C45 118.0(4) . . ?
C12 C7 P1 123.9(4) . . ?
C12 C7 C8 118.6(4) . . ?
C8 C7 P1 117.4(3) . . ?
C44 N2 Cu1 112.2(3) . . ?
C40 N2 Cu1 129.7(3) . . ?
C40 N2 C44 117.8(4) . . ?
C6 C1 P1 118.3(3) . . ?
C6 C1 C2 119.0(4) . . ?
C2 C1 P1 122.7(3) . . ?
C33 C28 P2 124.0(3) . . ?
C29 C28 P2 117.1(3) . . ?
C29 C28 C33 118.8(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C25 C24 P2 117.9(3) . . ?
C23 C24 P2 124.3(3) . . ?
C23 C24 C25 117.6(4) . . ?
N1 C45 C44 117.1(4) . . ?
N1 C45 C46 122.5(4) . . ?
C46 C45 C44 120.4(4) . . ?
N2 C44 C45 116.8(4) . . ?
N2 C44 C43 121.9(4) . . ?
C43 C44 C45 121.2(4) . . ?
C35 C34 P2 123.3(3) . . ?
C35 C34 C39 119.0(4) . . ?
C39 C34 P2 117.6(3) . . ?
C13 C14 P1 118.6(3) . . ?
C15 C14 P1 123.9(3) . . ?
C15 C14 C13 117.4(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.5(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C28 C33 H33 120.2 . . ?
C32 C33 C28 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
O1 C25 C24 116.3(3) . . ?
O1 C25 C20 119.9(4) . . ?
C24 C25 C20 123.8(4) . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C13 C14 116.5(3) . . ?
O1 C13 C18 119.9(4) . . ?
C18 C13 C14 123.5(4) . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.7(4) . . ?
C20 C21 H21 119.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
N2 C40 H40 118.5 . . ?
N2 C40 C41 123.0(4) . . ?
C41 C40 H40 118.5 . . ?
N1 C49 H49 118.7 . . ?
N1 C49 C48 122.7(5) . . ?
C48 C49 H49 118.7 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C45 C46 C50 118.2(4) . . ?
C47 C46 C45 118.1(5) . . ?
C47 C46 C50 123.6(4) . . ?
C20 C19 C26 109.2(4) . . ?
C20 C19 C27 110.9(4) . . ?
C18 C19 C20 108.0(3) . . ?
C18 C19 C26 107.9(4) . . ?
C18 C19 C27 111.6(4) . . ?
C27 C19 C26 109.1(4) . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.8 . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 C51 118.1(4) . . ?
C42 C43 C51 123.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C25 C20 C19 119.4(4) . . ?
C21 C20 C25 115.9(4) . . ?
C21 C20 C19 124.6(4) . . ?
N3 C50 C46 117.2(5) . . ?
N3 C50 C51 121.6(5) . . ?
C51 C50 C46 121.2(4) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 C49 118.8(5) . . ?
C47 C48 H48 120.6 . . ?
C53 N3 C50 115.5(6) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.4(4) . . ?
C41 C42 H42 120.3 . . ?
C13 C18 C17 116.8(4) . . ?
C13 C18 C19 119.8(4) . . ?
C17 C18 C19 123.4(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C52 N4 C51 115.5(6) . . ?
C7 C12 H12 119.5 . . ?
C7 C12 C10 121.1(5) . . ?
C10 C12 H12 119.5 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C50 C51 C43 120.5(4) . . ?
N4 C51 C43 117.2(5) . . ?
N4 C51 C50 122.2(5) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C11 C9 C8 120.6(5) . . ?
C11 C9 H9 119.7 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C12 C10 H10 119.8 . . ?
C11 C10 C12 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C11 H11 120.2 . . ?
C10 C11 C9 119.5(5) . . ?
C10 C11 H11 120.2 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C53 H53 118.5 . . ?
N3 C53 C52 122.9(6) . . ?
C52 C53 H53 118.5 . . ?
N4 C52 C53 122.1(6) . . ?
N4 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
O5 S2 O6 113.0(6) . . ?
O5 S2 C55 105.0(6) . . ?
O6 S2 C55 102.8(6) . . ?
O7 S2 O5 114.7(8) . . ?
O7 S2 O6 115.0(9) . . ?
O7 S2 C55 104.6(6) . . ?
O4 S1 O3 115.1(8) . . ?
O4 S1 C54 105.4(7) . . ?
O2 S1 O4 113.7(7) . . ?
O2 S1 O3 114.6(5) . . ?
O2 S1 C54 104.5(5) . . ?
O3 S1 C54 101.6(6) . . ?
F2 C54 S1 109.8(9) . . ?
F1 C54 S1 111.2(9) . . ?
F1 C54 F2 108.7(14) . . ?
F3 C54 S1 116.8(11) . . ?
F3 C54 F2 110.6(15) . . ?
F3 C54 F1 99.2(14) . . ?
F6 C55 S2 111.1(9) . . ?
F6 C55 F4 111.6(11) . . ?
F6 C55 F5 103.7(11) . . ?
F4 C55 S2 111.9(8) . . ?
F4 C55 F5 108.6(13) . . ?
F5 C55 S2 109.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C7 C12 -143.6(4) . . . . ?
Cu1 P1 C7 C8 37.5(4) . . . . ?
Cu1 P1 C1 C6 57.0(4) . . . . ?
Cu1 P1 C1 C2 -122.6(3) . . . . ?
Cu1 P1 C14 C13 45.0(4) . . . . ?
Cu1 P1 C14 C15 -130.4(4) . . . . ?
Cu1 P2 C28 C33 132.4(3) . . . . ?
Cu1 P2 C28 C29 -45.9(3) . . . . ?
Cu1 P2 C24 C25 -40.7(3) . . . . ?
Cu1 P2 C24 C23 133.8(3) . . . . ?
Cu1 P2 C34 C35 155.7(3) . . . . ?
Cu1 P2 C34 C39 -21.9(4) . . . . ?
Cu1 N1 C45 C44 -6.4(4) . . . . ?
Cu1 N1 C45 C46 173.5(3) . . . . ?
Cu1 N1 C49 C48 -174.7(3) . . . . ?
Cu1 N2 C44 C45 7.8(4) . . . . ?
Cu1 N2 C44 C43 -172.2(3) . . . . ?
Cu1 N2 C40 C41 173.5(3) . . . . ?
P1 Cu1 P2 C28 -176.13(15) . . . . ?
P1 Cu1 P2 C24 67.79(15) . . . . ?
P1 Cu1 P2 C34 -53.65(16) . . . . ?
P1 Cu1 N1 C45 127.6(2) . . . . ?
P1 Cu1 N1 C49 -56.6(4) . . . . ?
P1 Cu1 N2 C44 -115.7(3) . . . . ?
P1 Cu1 N2 C40 70.9(4) . . . . ?
P1 C7 C12 C10 179.9(4) . . . . ?
P1 C7 C8 C9 179.6(4) . . . . ?
P1 C1 C6 C5 -179.5(4) . . . . ?
P1 C1 C2 C3 178.7(3) . . . . ?
P1 C14 C13 O1 5.7(5) . . . . ?
P1 C14 C13 C18 -174.0(3) . . . . ?
P1 C14 C15 C16 174.8(4) . . . . ?
P2 Cu1 P1 C7 175.00(16) . . . . ?
P2 Cu1 P1 C1 51.45(16) . . . . ?
P2 Cu1 P1 C14 -69.89(16) . . . . ?
P2 Cu1 N1 C45 -99.1(3) . . . . ?
P2 Cu1 N1 C49 76.7(4) . . . . ?
P2 Cu1 N2 C44 99.3(3) . . . . ?
P2 Cu1 N2 C40 -74.2(4) . . . . ?
P2 C28 C33 C32 -176.6(3) . . . . ?
P2 C28 C29 C30 177.7(3) . . . . ?
P2 C24 C25 O1 -7.4(5) . . . . ?
P2 C24 C25 C20 172.1(3) . . . . ?
P2 C24 C23 C22 -174.2(3) . . . . ?
P2 C34 C35 C36 -177.0(4) . . . . ?
P2 C34 C39 C38 177.5(4) . . . . ?
O1 C25 C20 C21 -177.1(4) . . . . ?
O1 C25 C20 C19 2.9(6) . . . . ?
O1 C13 C18 C17 179.4(4) . . . . ?
O1 C13 C18 C19 0.2(6) . . . . ?
N1 Cu1 P1 C7 -57.25(19) . . . . ?
N1 Cu1 P1 C1 179.21(18) . . . . ?
N1 Cu1 P1 C14 57.86(19) . . . . ?
N1 Cu1 P2 C28 56.30(18) . . . . ?
N1 Cu1 P2 C24 -59.78(18) . . . . ?
N1 Cu1 P2 C34 178.78(19) . . . . ?
N1 Cu1 N2 C44 -8.5(3) . . . . ?
N1 Cu1 N2 C40 178.0(4) . . . . ?
N1 C45 C44 N2 -0.9(5) . . . . ?
N1 C45 C44 C43 179.0(4) . . . . ?
N1 C45 C46 C50 -175.5(4) . . . . ?
N1 C45 C46 C47 2.3(6) . . . . ?
N1 C49 C48 C47 1.8(7) . . . . ?
C7 P1 C1 C6 -71.4(4) . . . . ?
C7 P1 C1 C2 109.0(4) . . . . ?
C7 P1 C14 C13 167.2(3) . . . . ?
C7 P1 C14 C15 -8.2(4) . . . . ?
C7 C12 C10 C11 1.0(8) . . . . ?
C7 C8 C9 C11 0.1(8) . . . . ?
N2 Cu1 P1 C7 33.7(2) . . . . ?
N2 Cu1 P1 C1 -89.85(19) . . . . ?
N2 Cu1 P1 C14 148.80(19) . . . . ?
N2 Cu1 P2 C28 -30.79(18) . . . . ?
N2 Cu1 P2 C24 -146.87(18) . . . . ?
N2 Cu1 P2 C34 91.69(18) . . . . ?
N2 Cu1 N1 C45 8.1(3) . . . . ?
N2 Cu1 N1 C49 -176.1(4) . . . . ?
N2 C44 C43 C42 -2.8(6) . . . . ?
N2 C44 C43 C51 175.3(4) . . . . ?
N2 C40 C41 C42 -2.2(7) . . . . ?
C1 P1 C7 C12 -12.5(4) . . . . ?
C1 P1 C7 C8 168.6(4) . . . . ?
C1 P1 C14 C13 -84.2(3) . . . . ?
C1 P1 C14 C15 100.4(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C28 P2 C24 C25 -163.1(3) . . . . ?
C28 P2 C24 C23 11.3(4) . . . . ?
C28 P2 C34 C35 -77.9(4) . . . . ?
C28 P2 C34 C39 104.5(4) . . . . ?
C28 C33 C32 C31 -1.3(6) . . . . ?
C5 C4 C3 C2 -0.2(7) . . . . ?
C24 P2 C28 C33 -104.7(4) . . . . ?
C24 P2 C28 C29 77.0(3) . . . . ?
C24 P2 C34 C35 29.3(4) . . . . ?
C24 P2 C34 C39 -148.3(3) . . . . ?
C24 C25 C20 C21 3.5(6) . . . . ?
C24 C25 C20 C19 -176.5(4) . . . . ?
C24 C23 C22 C21 1.2(7) . . . . ?
C45 N1 C49 C48 0.8(6) . . . . ?
C45 C44 C43 C42 177.2(4) . . . . ?
C45 C44 C43 C51 -4.6(6) . . . . ?
C45 C46 C50 N3 175.5(4) . . . . ?
C45 C46 C50 C51 -2.4(6) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C44 N2 C40 C41 0.4(6) . . . . ?
C44 C45 C46 C50 4.3(6) . . . . ?
C44 C45 C46 C47 -177.9(4) . . . . ?
C44 C43 C42 C41 1.0(7) . . . . ?
C44 C43 C51 C50 6.5(6) . . . . ?
C44 C43 C51 N4 -172.6(4) . . . . ?
C34 P2 C28 C33 4.2(4) . . . . ?
C34 P2 C28 C29 -174.1(3) . . . . ?
C34 P2 C24 C25 87.1(3) . . . . ?
C34 P2 C24 C23 -98.4(4) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C34 C39 C38 C37 -0.2(7) . . . . ?
C14 P1 C7 C12 96.6(4) . . . . ?
C14 P1 C7 C8 -82.3(4) . . . . ?
C14 P1 C1 C6 -178.8(3) . . . . ?
C14 P1 C1 C2 1.6(4) . . . . ?
C14 C13 C18 C17 -0.8(6) . . . . ?
C14 C13 C18 C19 180.0(4) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C31 C30 C29 C28 -0.7(6) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C29 C28 C33 C32 1.7(6) . . . . ?
C25 O1 C13 C14 -144.8(4) . . . . ?
C25 O1 C13 C18 34.9(5) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C13 O1 C25 C24 142.9(4) . . . . ?
C13 O1 C25 C20 -36.6(5) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C35 C34 C39 C38 -0.2(7) . . . . ?
C23 C24 C25 O1 177.8(3) . . . . ?
C23 C24 C25 C20 -2.7(6) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
C40 N2 C44 C45 -177.9(4) . . . . ?
C40 N2 C44 C43 2.2(6) . . . . ?
C49 N1 C45 C44 177.3(4) . . . . ?
C49 N1 C45 C46 -2.9(6) . . . . ?
C49 C48 C47 C46 -2.3(7) . . . . ?
C46 C45 C44 N2 179.3(4) . . . . ?
C46 C45 C44 C43 -0.8(6) . . . . ?
C46 C50 N3 C53 -175.9(4) . . . . ?
C46 C50 C51 C43 -3.0(7) . . . . ?
C46 C50 C51 N4 176.0(4) . . . . ?
C22 C21 C20 C25 -1.9(6) . . . . ?
C22 C21 C20 C19 178.1(4) . . . . ?
C39 C34 C35 C36 0.6(7) . . . . ?
C39 C38 C37 C36 0.3(7) . . . . ?
C43 C42 C41 C40 1.4(7) . . . . ?
C15 C14 C13 O1 -178.6(4) . . . . ?
C15 C14 C13 C18 1.6(6) . . . . ?
C32 C31 C30 C29 1.1(6) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C20 C19 C18 C13 -30.5(5) . . . . ?
C20 C19 C18 C17 150.4(4) . . . . ?
C50 C46 C47 C48 178.1(4) . . . . ?
C50 N3 C53 C52 0.3(8) . . . . ?
N3 C50 C51 C43 179.1(4) . . . . ?
N3 C50 C51 N4 -1.8(7) . . . . ?
N3 C53 C52 N4 -3.0(10) . . . . ?
C38 C37 C36 C35 0.1(7) . . . . ?
C42 C43 C51 C50 -175.4(4) . . . . ?
C42 C43 C51 N4 5.5(7) . . . . ?
C18 C17 C16 C15 1.9(8) . . . . ?
C18 C19 C20 C25 28.8(5) . . . . ?
C18 C19 C20 C21 -151.2(4) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C12 C7 C8 C9 0.6(7) . . . . ?
C12 C10 C11 C9 -0.2(8) . . . . ?
C51 C43 C42 C41 -177.1(4) . . . . ?
C51 C50 N3 C53 2.0(7) . . . . ?
C51 N4 C52 C53 3.1(8) . . . . ?
C8 C7 C12 C10 -1.2(7) . . . . ?
C8 C9 C11 C10 -0.3(8) . . . . ?
C26 C19 C20 C25 -88.4(5) . . . . ?
C26 C19 C20 C21 91.6(5) . . . . ?
C26 C19 C18 C13 87.5(5) . . . . ?
C26 C19 C18 C17 -91.6(5) . . . . ?
C47 C46 C50 N3 -2.2(7) . . . . ?
C47 C46 C50 C51 179.9(4) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C16 C17 C18 C19 178.2(4) . . . . ?
C27 C19 C20 C25 151.4(4) . . . . ?
C27 C19 C20 C21 -28.6(6) . . . . ?
C27 C19 C18 C13 -152.6(4) . . . . ?
C27 C19 C18 C17 28.2(6) . . . . ?
C52 N4 C51 C43 178.3(5) . . . . ?
C52 N4 C51 C50 -0.8(7) . . . . ?
O4 S1 C54 F2 61.0(14) . . . . ?
O4 S1 C54 F1 -59.3(12) . . . . ?
O4 S1 C54 F3 -172.1(16) . . . . ?
O2 S1 C54 F2 -178.8(11) . . . . ?
O2 S1 C54 F1 60.8(11) . . . . ?
O2 S1 C54 F3 -51.9(15) . . . . ?
O3 S1 C54 F2 -59.3(13) . . . . ?
O3 S1 C54 F1 -179.7(10) . . . . ?
O3 S1 C54 F3 67.6(15) . . . . ?
O5 S2 C55 F6 62.2(11) . . . . ?
O5 S2 C55 F4 -63.2(11) . . . . ?
O5 S2 C55 F5 176.3(8) . . . . ?
O6 S2 C55 F6 -56.2(11) . . . . ?
O6 S2 C55 F4 178.4(11) . . . . ?
O6 S2 C55 F5 57.8(9) . . . . ?
O7 S2 C55 F6 -176.7(12) . . . . ?
O7 S2 C55 F4 57.9(14) . . . . ?
O7 S2 C55 F5 -62.6(12) . . . . ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 157 26 ' '

####################################################################### 
# 
# 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_exp_3987
_database_code_depnum_ccdc_archive 'CCDC 1578051'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_audit_creation_date             2016-04-12
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H38 Cu N4 O P2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C56 H42 Cu F3 N4 O5 P2 S'
_chemical_formula_weight         1065.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8914(4)
_cell_length_b                   12.2427(3)
_cell_length_c                   19.0740(7)
_cell_angle_alpha                94.343(2)
_cell_angle_beta                 92.474(3)
_cell_angle_gamma                106.148(3)
_cell_volume                     2430.49(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7912
_cell_measurement_temperature    102.3
_cell_measurement_theta_max      29.5831
_cell_measurement_theta_min      3.0419
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19760
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      102.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5222  -37.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5222  -37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5222  -98.0000   88.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   14.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347   37.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347  -37.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   -7.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347   77.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347   77.0000  -60.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0400944000
_diffrn_orient_matrix_UB_12      0.0167457000
_diffrn_orient_matrix_UB_13      -0.0279238000
_diffrn_orient_matrix_UB_21      0.0538766000
_diffrn_orient_matrix_UB_22      -0.0021010000
_diffrn_orient_matrix_UB_23      0.0215452000
_diffrn_orient_matrix_UB_31      -0.0104325000
_diffrn_orient_matrix_UB_32      -0.0582006000
_diffrn_orient_matrix_UB_33      -0.0123747000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8299
_reflns_number_total             9547
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+3.3891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45882(3) 0.74579(2) 0.251495(15) 0.01510(9) Uani 1 1 d . . .
P1 P 0.49992(6) 0.65665(5) 0.14900(3) 0.01346(14) Uani 1 1 d . . .
P2 P 0.30619(6) 0.83326(5) 0.23750(3) 0.01459(14) Uani 1 1 d . . .
S1 S -0.15579(7) 0.18700(6) 0.22170(4) 0.02636(16) Uani 1 1 d . . .
O1 O 0.23016(16) 0.59923(14) 0.15837(8) 0.0157(4) Uani 1 1 d . . .
N1 N 0.6226(2) 0.80513(17) 0.31782(10) 0.0167(4) Uani 1 1 d . . .
C25 C 0.4810(2) 0.5064(2) 0.16095(13) 0.0158(5) Uani 1 1 d . . .
C31 C 0.3851(2) 0.6538(2) 0.07600(12) 0.0147(5) Uani 1 1 d . . .
C42 C 0.1435(2) 0.7344(2) 0.22339(12) 0.0158(5) Uani 1 1 d . . .
C43 C 0.3232(2) 0.9151(2) 0.16093(13) 0.0170(5) Uani 1 1 d . . .
N4 N 0.6812(2) 0.4578(2) 0.47491(11) 0.0261(5) Uani 1 1 d . . .
C19 C 0.6542(2) 0.7027(2) 0.11048(12) 0.0163(5) Uani 1 1 d . . .
N3 N 0.8630(2) 0.6758(2) 0.49564(11) 0.0261(5) Uani 1 1 d . . .
C5 C 0.6384(2) 0.7267(2) 0.36193(12) 0.0162(5) Uani 1 1 d . . .
N2 N 0.4298(2) 0.61270(17) 0.31717(10) 0.0167(4) Uani 1 1 d . . .
C32 C 0.4177(3) 0.6818(2) 0.00816(13) 0.0177(5) Uani 1 1 d . . .
H32 H 0.5045 0.6976 -0.0034 0.021 Uiso 1 1 calc R . .
O3 O -0.2354(2) 0.08839(19) 0.18055(14) 0.0467(6) Uani 1 1 d . . .
C20 C 0.7020(2) 0.6272(2) 0.06815(13) 0.0182(5) Uani 1 1 d . . .
H20 H 0.6552 0.5488 0.0604 0.022 Uiso 1 1 calc R . .
C26 C 0.5679(2) 0.4825(2) 0.20939(13) 0.0181(5) Uani 1 1 d . . .
H26 H 0.6358 0.5432 0.2320 0.022 Uiso 1 1 calc R . .
C39 C -0.0965(2) 0.5685(2) 0.20938(14) 0.0209(5) Uani 1 1 d . . .
H39 H -0.1771 0.5122 0.2057 0.025 Uiso 1 1 calc R . .
C40 C -0.0839(3) 0.6764(2) 0.24211(13) 0.0203(5) Uani 1 1 d . . .
H40 H -0.1570 0.6948 0.2592 0.024 Uiso 1 1 calc R . .
C23 C 0.8404(3) 0.8560(2) 0.09059(14) 0.0221(6) Uani 1 1 d . . .
H23 H 0.8880 0.9341 0.0983 0.027 Uiso 1 1 calc R . .
C45 C 0.4654(3) 1.0370(2) 0.08723(14) 0.0254(6) Uani 1 1 d . . .
H45 H 0.5498 1.0768 0.0768 0.030 Uiso 1 1 calc R . .
F1 F 0.09209(18) 0.28564(19) 0.22845(12) 0.0537(6) Uani 1 1 d . . .
C30 C 0.3817(3) 0.4166(2) 0.12901(13) 0.0197(5) Uani 1 1 d . . .
H30 H 0.3220 0.4313 0.0958 0.024 Uiso 1 1 calc R . .
C7 C 0.5495(3) 0.5306(2) 0.39749(13) 0.0193(5) Uani 1 1 d . . .
C37 C 0.1256(2) 0.6261(2) 0.18773(12) 0.0147(5) Uani 1 1 d . . .
C47 C 0.2387(3) 0.9858(2) 0.06035(15) 0.0296(6) Uani 1 1 d . . .
H47 H 0.1675 0.9903 0.0312 0.036 Uiso 1 1 calc R . .
F3 F 0.0092(2) 0.2217(3) 0.12407(11) 0.0696(8) Uani 1 1 d . . .
C44 C 0.4462(3) 0.9730(2) 0.14510(13) 0.0195(5) Uani 1 1 d . . .
H44 H 0.5178 0.9689 0.1740 0.023 Uiso 1 1 calc R . .
C11 C 0.7619(3) 0.6538(2) 0.44995(13) 0.0210(6) Uani 1 1 d . . .
C35 C 0.1621(3) 0.6358(2) 0.04095(13) 0.0193(5) Uani 1 1 d . . .
H35 H 0.0752 0.6200 0.0522 0.023 Uiso 1 1 calc R . .
C27 C 0.5562(3) 0.3713(2) 0.22494(14) 0.0227(6) Uani 1 1 d . . .
H27 H 0.6167 0.3559 0.2573 0.027 Uiso 1 1 calc R . .
C38 C 0.0095(2) 0.5434(2) 0.18208(13) 0.0181(5) Uani 1 1 d . . .
H38 H 0.0020 0.4697 0.1596 0.022 Uiso 1 1 calc R . .
C36 C 0.2567(2) 0.6309(2) 0.09077(12) 0.0156(5) Uani 1 1 d . . .
C4 C 0.7502(3) 0.7438(2) 0.40579(13) 0.0191(5) Uani 1 1 d . . .
C22 C 0.8862(3) 0.7811(2) 0.04832(14) 0.0229(6) Uani 1 1 d . . .
H22 H 0.9646 0.8081 0.0267 0.027 Uiso 1 1 calc R . .
O2 O -0.1768(2) 0.29336(17) 0.20766(13) 0.0371(5) Uani 1 1 d . . .
C24 C 0.7252(2) 0.8172(2) 0.12185(13) 0.0181(5) Uani 1 1 d . . .
H24 H 0.6946 0.8689 0.1511 0.022 Uiso 1 1 calc R . .
C29 C 0.3690(3) 0.3052(2) 0.14531(15) 0.0253(6) Uani 1 1 d . . .
H29 H 0.3003 0.2443 0.1236 0.030 Uiso 1 1 calc R . .
C9 C 0.3435(3) 0.4206(2) 0.34650(14) 0.0232(6) Uani 1 1 d . . .
H9 H 0.2756 0.3518 0.3405 0.028 Uiso 1 1 calc R . .
C49 C 0.2832(3) 0.9320(2) 0.30900(14) 0.0211(6) Uani 1 1 d . . .
C2 C 0.8317(3) 0.9245(2) 0.35909(14) 0.0257(6) Uani 1 1 d . . .
H2 H 0.8968 0.9942 0.3571 0.031 Uiso 1 1 calc R . .
C8 C 0.4496(3) 0.4287(2) 0.39012(14) 0.0229(6) Uani 1 1 d . . .
H8 H 0.4554 0.3658 0.4151 0.027 Uiso 1 1 calc R . .
F2 F 0.0392(2) 0.1061(2) 0.19677(14) 0.0658(7) Uani 1 1 d . . .
C10 C 0.3362(3) 0.5142(2) 0.31105(13) 0.0201(5) Uani 1 1 d . . .
H10 H 0.2618 0.5079 0.2814 0.024 Uiso 1 1 calc R . .
C6 C 0.5347(2) 0.6204(2) 0.35984(12) 0.0166(5) Uani 1 1 d . . .
C1 C 0.7177(3) 0.9012(2) 0.31740(13) 0.0219(6) Uani 1 1 d . . .
H1 H 0.7070 0.9564 0.2871 0.026 Uiso 1 1 calc R . .
C33 C 0.3244(3) 0.6867(2) -0.04252(13) 0.0207(5) Uani 1 1 d . . .
H33 H 0.3473 0.7054 -0.0885 0.025 Uiso 1 1 calc R . .
C34 C 0.1978(3) 0.6644(2) -0.02587(13) 0.0215(6) Uani 1 1 d . . .
H34 H 0.1344 0.6688 -0.0606 0.026 Uiso 1 1 calc R . .
C50 C 0.2360(3) 1.0245(2) 0.29760(16) 0.0270(6) Uani 1 1 d . . .
H50 H 0.2238 1.0438 0.2510 0.032 Uiso 1 1 calc R . .
O4 O -0.1367(3) 0.1710(2) 0.29535(13) 0.0512(7) Uani 1 1 d . . .
C28 C 0.4562(3) 0.2828(2) 0.19311(15) 0.0262(6) Uani 1 1 d . . .
H28 H 0.4474 0.2067 0.2041 0.031 Uiso 1 1 calc R . .
C12 C 0.6670(3) 0.5460(2) 0.44214(13) 0.0209(6) Uani 1 1 d . . .
C48 C 0.2190(3) 0.9223(2) 0.11824(14) 0.0232(6) Uani 1 1 d . . .
H48 H 0.1343 0.8836 0.1288 0.028 Uiso 1 1 calc R . .
C21 C 0.8176(2) 0.6669(2) 0.03753(13) 0.0211(5) Uani 1 1 d . . .
H21 H 0.8498 0.6155 0.0090 0.025 Uiso 1 1 calc R . .
C46 C 0.3619(3) 1.0427(2) 0.04508(14) 0.0278(6) Uani 1 1 d . . .
H46 H 0.3751 1.0858 0.0053 0.033 Uiso 1 1 calc R . .
C13 C 0.8754(3) 0.5879(3) 0.53186(14) 0.0294(7) Uani 1 1 d . . .
C14 C 0.7872(3) 0.4772(3) 0.51893(14) 0.0297(7) Uani 1 1 d . . .
C3 C 0.8487(3) 0.8454(2) 0.40317(14) 0.0239(6) Uani 1 1 d . . .
H3 H 0.9263 0.8593 0.4316 0.029 Uiso 1 1 calc R . .
C51 C 0.2069(3) 1.0886(3) 0.35459(18) 0.0398(8) Uani 1 1 d . . .
H51 H 0.1742 1.1512 0.3466 0.048 Uiso 1 1 calc R . .
C15 C 0.8089(3) 0.3852(3) 0.55438(17) 0.0409(8) Uani 1 1 d . . .
H15 H 0.7534 0.3101 0.5441 0.049 Uiso 1 1 calc R . .
C17 C 0.9934(4) 0.5167(4) 0.61845(17) 0.0510(11) Uani 1 1 d . . .
H17 H 1.0612 0.5291 0.6539 0.061 Uiso 1 1 calc R . .
C16 C 0.9094(4) 0.4058(4) 0.60290(18) 0.0495(10) Uani 1 1 d . . .
H16 H 0.9235 0.3446 0.6268 0.059 Uiso 1 1 calc R . .
C55 C 0.0037(3) 0.2007(3) 0.19144(17) 0.0363(7) Uani 1 1 d . . .
C18 C 0.9793(3) 0.6068(3) 0.58353(16) 0.0398(8) Uani 1 1 d . . .
H18 H 1.0378 0.6807 0.5936 0.048 Uiso 1 1 calc R . .
C52 C 0.2251(4) 1.0623(3) 0.42181(19) 0.0526(11) Uani 1 1 d . . .
H52 H 0.2043 1.1063 0.4603 0.063 Uiso 1 1 calc R . .
C41 C 0.0350(2) 0.7578(2) 0.25020(13) 0.0185(5) Uani 1 1 d . . .
H41 H 0.0426 0.8304 0.2743 0.022 Uiso 1 1 calc R . .
C54 C 0.3040(3) 0.9069(3) 0.37753(15) 0.0357(8) Uani 1 1 d . . .
H54 H 0.3388 0.8457 0.3859 0.043 Uiso 1 1 calc R . .
C53 C 0.2736(4) 0.9717(3) 0.43424(17) 0.0532(11) Uani 1 1 d . . .
H53 H 0.2863 0.9537 0.4811 0.064 Uiso 1 1 calc R . .
O5 O -0.2988(4) 0.1428(3) 0.40734(17) 0.0820(10) Uani 1 1 d . . .
H5 H -0.2429 0.1514 0.3777 0.123 Uiso 1 1 calc R . .
C56 C -0.4065(5) 0.1687(4) 0.3790(4) 0.097(2) Uani 1 1 d . . .
H56A H -0.4412 0.1175 0.3364 0.146 Uiso 1 1 calc R . .
H56B H -0.3823 0.2480 0.3670 0.146 Uiso 1 1 calc R . .
H56C H -0.4716 0.1590 0.4137 0.146 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2885(7) . ?
Cu1 P2 2.2308(7) . ?
Cu1 N1 2.063(2) . ?
Cu1 N2 2.093(2) . ?
P1 C25 1.826(2) . ?
P1 C31 1.823(2) . ?
P1 C19 1.823(3) . ?
P2 C42 1.842(3) . ?
P2 C43 1.820(3) . ?
P2 C49 1.825(3) . ?
S1 O3 1.429(2) . ?
S1 O2 1.426(2) . ?
S1 O4 1.447(2) . ?
S1 C55 1.821(3) . ?
O1 C37 1.398(3) . ?
O1 C36 1.394(3) . ?
N1 C5 1.365(3) . ?
N1 C1 1.334(3) . ?
C25 C26 1.398(4) . ?
C25 C30 1.389(4) . ?
C31 C32 1.399(3) . ?
C31 C36 1.393(3) . ?
C42 C37 1.402(3) . ?
C42 C41 1.400(3) . ?
C43 C44 1.389(4) . ?
C43 C48 1.395(4) . ?
N4 C12 1.330(3) . ?
N4 C14 1.352(4) . ?
C19 C20 1.404(3) . ?
C19 C24 1.395(4) . ?
N3 C11 1.327(3) . ?
N3 C13 1.356(4) . ?
C5 C4 1.403(4) . ?
C5 C6 1.463(3) . ?
N2 C10 1.338(3) . ?
N2 C6 1.352(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(4) . ?
C39 C38 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(4) . ?
C23 C24 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.392(4) . ?
C45 C46 1.377(4) . ?
F1 C55 1.335(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(4) . ?
C7 C8 1.403(4) . ?
C7 C6 1.399(4) . ?
C7 C12 1.465(4) . ?
C37 C38 1.377(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(4) . ?
C47 C46 1.384(4) . ?
F3 C55 1.330(4) . ?
C44 H44 0.9500 . ?
C11 C4 1.467(4) . ?
C11 C12 1.425(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C35 C34 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C38 H38 0.9500 . ?
C4 C3 1.405(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(4) . ?
C24 H24 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(4) . ?
C9 C10 1.393(4) . ?
C49 C50 1.395(4) . ?
C49 C54 1.388(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.393(4) . ?
C2 C3 1.375(4) . ?
C8 H8 0.9500 . ?
F2 C55 1.328(4) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.392(4) . ?
C28 H28 0.9500 . ?
C48 H48 0.9500 . ?
C21 H21 0.9500 . ?
C46 H46 0.9500 . ?
C13 C14 1.423(5) . ?
C13 C18 1.424(4) . ?
C14 C15 1.425(4) . ?
C3 H3 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.365(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.411(6) . ?
C17 C18 1.372(5) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.386(6) . ?
C41 H41 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.398(4) . ?
C53 H53 0.9500 . ?
O5 H5 0.8400 . ?
O5 C56 1.395(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 113.40(3) . . ?
N1 Cu1 P1 110.83(6) . . ?
N1 Cu1 P2 125.87(6) . . ?
N1 Cu1 N2 80.44(8) . . ?
N2 Cu1 P1 100.76(6) . . ?
N2 Cu1 P2 118.96(6) . . ?
C25 P1 Cu1 109.00(8) . . ?
C31 P1 Cu1 112.95(8) . . ?
C31 P1 C25 104.45(11) . . ?
C31 P1 C19 103.34(11) . . ?
C19 P1 Cu1 121.68(8) . . ?
C19 P1 C25 103.81(11) . . ?
C42 P2 Cu1 113.62(8) . . ?
C43 P2 Cu1 113.18(8) . . ?
C43 P2 C42 104.07(11) . . ?
C43 P2 C49 104.22(11) . . ?
C49 P2 Cu1 119.23(9) . . ?
C49 P2 C42 100.71(12) . . ?
O3 S1 O4 114.21(15) . . ?
O3 S1 C55 104.18(15) . . ?
O2 S1 O3 115.92(15) . . ?
O2 S1 O4 115.63(15) . . ?
O2 S1 C55 102.67(14) . . ?
O4 S1 C55 101.46(15) . . ?
C36 O1 C37 116.93(18) . . ?
C5 N1 Cu1 112.74(16) . . ?
C1 N1 Cu1 128.97(18) . . ?
C1 N1 C5 117.8(2) . . ?
C26 C25 P1 116.87(19) . . ?
C30 C25 P1 124.3(2) . . ?
C30 C25 C26 118.7(2) . . ?
C32 C31 P1 124.71(19) . . ?
C36 C31 P1 117.11(18) . . ?
C36 C31 C32 118.0(2) . . ?
C37 C42 P2 119.47(19) . . ?
C41 C42 P2 123.71(19) . . ?
C41 C42 C37 116.7(2) . . ?
C44 C43 P2 117.8(2) . . ?
C44 C43 C48 119.2(2) . . ?
C48 C43 P2 123.1(2) . . ?
C12 N4 C14 116.6(3) . . ?
C20 C19 P1 121.97(19) . . ?
C24 C19 P1 118.97(19) . . ?
C24 C19 C20 119.0(2) . . ?
C11 N3 C13 116.4(3) . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 C6 116.9(2) . . ?
C4 C5 C6 120.7(2) . . ?
C10 N2 Cu1 128.05(18) . . ?
C10 N2 C6 117.9(2) . . ?
C6 N2 Cu1 112.25(16) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.6 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.5(2) . . ?
C38 C39 H39 120.3 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(3) . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C8 C7 C12 122.9(2) . . ?
C6 C7 C8 117.6(2) . . ?
C6 C7 C12 119.5(2) . . ?
O1 C37 C42 119.1(2) . . ?
C38 C37 O1 118.3(2) . . ?
C38 C37 C42 122.6(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N3 C11 C4 118.1(2) . . ?
N3 C11 C12 122.2(2) . . ?
C12 C11 C4 119.7(2) . . ?
C36 C35 H35 120.8 . . ?
C36 C35 C34 118.4(2) . . ?
C34 C35 H35 120.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.5(2) . . ?
C37 C38 H38 120.2 . . ?
C31 C36 O1 115.0(2) . . ?
C35 C36 O1 122.7(2) . . ?
C35 C36 C31 122.3(2) . . ?
C5 C4 C11 119.2(2) . . ?
C5 C4 C3 118.1(2) . . ?
C3 C4 C11 122.7(2) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C50 C49 P2 122.9(2) . . ?
C54 C49 P2 117.5(2) . . ?
C54 C49 C50 119.3(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C6 C5 116.5(2) . . ?
N2 C6 C7 123.0(2) . . ?
C7 C6 C5 120.4(2) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.9(2) . . ?
C33 C34 H34 119.6 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C12 C7 118.3(3) . . ?
N4 C12 C11 121.7(3) . . ?
C11 C12 C7 119.9(2) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
N3 C13 C14 121.3(3) . . ?
N3 C13 C18 119.2(3) . . ?
C14 C13 C18 119.5(3) . . ?
N4 C14 C13 121.4(3) . . ?
N4 C14 C15 119.0(3) . . ?
C13 C14 C15 119.5(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
F1 C55 S1 111.7(2) . . ?
F3 C55 S1 111.5(2) . . ?
F3 C55 F1 107.3(3) . . ?
F2 C55 S1 112.1(3) . . ?
F2 C55 F1 107.2(3) . . ?
F2 C55 F3 106.7(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.9(4) . . ?
C17 C18 H18 120.6 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.0(2) . . ?
C40 C41 H41 119.5 . . ?
C49 C54 H54 120.0 . . ?
C49 C54 C53 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C52 C53 C54 119.7(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C56 O5 H5 109.5 . . ?
O5 C56 H56A 109.5 . . ?
O5 C56 H56B 109.5 . . ?
O5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C25 C26 -65.58(19) . . . . ?
Cu1 P1 C25 C30 109.8(2) . . . . ?
Cu1 P1 C31 C32 133.48(19) . . . . ?
Cu1 P1 C31 C36 -41.1(2) . . . . ?
Cu1 P1 C19 C20 152.51(17) . . . . ?
Cu1 P1 C19 C24 -29.3(2) . . . . ?
Cu1 P2 C42 C37 -32.3(2) . . . . ?
Cu1 P2 C42 C41 143.50(19) . . . . ?
Cu1 P2 C43 C44 -37.7(2) . . . . ?
Cu1 P2 C43 C48 142.63(19) . . . . ?
Cu1 P2 C49 C50 151.1(2) . . . . ?
Cu1 P2 C49 C54 -34.5(3) . . . . ?
Cu1 N1 C5 C4 172.57(18) . . . . ?
Cu1 N1 C5 C6 -5.2(3) . . . . ?
Cu1 N1 C1 C2 -171.0(2) . . . . ?
Cu1 N2 C10 C9 163.34(19) . . . . ?
Cu1 N2 C6 C5 10.3(3) . . . . ?
Cu1 N2 C6 C7 -166.08(19) . . . . ?
P1 Cu1 P2 C42 73.75(9) . . . . ?
P1 Cu1 P2 C43 -44.67(9) . . . . ?
P1 Cu1 P2 C49 -167.75(10) . . . . ?
P1 Cu1 N1 C5 -89.84(16) . . . . ?
P1 Cu1 N1 C1 82.0(2) . . . . ?
P1 Cu1 N2 C10 -64.8(2) . . . . ?
P1 Cu1 N2 C6 99.55(16) . . . . ?
P1 C25 C26 C27 176.20(19) . . . . ?
P1 C25 C30 C29 -174.99(19) . . . . ?
P1 C31 C32 C33 -174.40(19) . . . . ?
P1 C31 C36 O1 -7.4(3) . . . . ?
P1 C31 C36 C35 174.54(19) . . . . ?
P1 C19 C20 C21 177.39(19) . . . . ?
P1 C19 C24 C23 -177.12(19) . . . . ?
P2 Cu1 P1 C25 -124.30(9) . . . . ?
P2 Cu1 P1 C31 -8.68(9) . . . . ?
P2 Cu1 P1 C19 115.08(10) . . . . ?
P2 Cu1 N1 C5 127.08(15) . . . . ?
P2 Cu1 N1 C1 -61.1(2) . . . . ?
P2 Cu1 N2 C10 59.7(2) . . . . ?
P2 Cu1 N2 C6 -135.89(14) . . . . ?
P2 C42 C37 O1 -5.4(3) . . . . ?
P2 C42 C37 C38 172.65(19) . . . . ?
P2 C42 C41 C40 -175.28(19) . . . . ?
P2 C43 C44 C45 -179.98(19) . . . . ?
P2 C43 C48 C47 -179.7(2) . . . . ?
P2 C49 C50 C51 172.6(2) . . . . ?
P2 C49 C54 C53 -172.5(3) . . . . ?
O1 C37 C38 C39 -178.6(2) . . . . ?
N1 Cu1 P1 C25 87.72(11) . . . . ?
N1 Cu1 P1 C31 -156.65(11) . . . . ?
N1 Cu1 P1 C19 -32.89(12) . . . . ?
N1 Cu1 P2 C42 -143.96(11) . . . . ?
N1 Cu1 P2 C43 97.62(11) . . . . ?
N1 Cu1 P2 C49 -25.46(12) . . . . ?
N1 Cu1 N2 C10 -174.4(2) . . . . ?
N1 Cu1 N2 C6 -10.03(16) . . . . ?
N1 C5 C4 C11 -177.9(2) . . . . ?
N1 C5 C4 C3 -0.5(4) . . . . ?
N1 C5 C6 N2 -3.6(3) . . . . ?
N1 C5 C6 C7 172.9(2) . . . . ?
C25 P1 C31 C32 -108.2(2) . . . . ?
C25 P1 C31 C36 77.2(2) . . . . ?
C25 P1 C19 C20 29.4(2) . . . . ?
C25 P1 C19 C24 -152.4(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C25 C30 C29 C28 -0.6(4) . . . . ?
C31 P1 C25 C26 173.46(18) . . . . ?
C31 P1 C25 C30 -11.2(2) . . . . ?
C31 P1 C19 C20 -79.4(2) . . . . ?
C31 P1 C19 C24 98.8(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C42 P2 C43 C44 -161.48(19) . . . . ?
C42 P2 C43 C48 18.8(2) . . . . ?
C42 P2 C49 C50 -84.0(2) . . . . ?
C42 P2 C49 C54 90.5(2) . . . . ?
C42 C37 C38 C39 3.3(4) . . . . ?
C43 P2 C42 C37 91.2(2) . . . . ?
C43 P2 C42 C41 -93.0(2) . . . . ?
C43 P2 C49 C50 23.7(3) . . . . ?
C43 P2 C49 C54 -161.8(2) . . . . ?
N4 C14 C15 C16 -174.7(3) . . . . ?
C19 P1 C25 C26 65.5(2) . . . . ?
C19 P1 C25 C30 -119.2(2) . . . . ?
C19 P1 C31 C32 0.1(2) . . . . ?
C19 P1 C31 C36 -174.49(18) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
N3 C11 C4 C5 -174.0(2) . . . . ?
N3 C11 C4 C3 8.7(4) . . . . ?
N3 C11 C12 N4 -7.1(4) . . . . ?
N3 C11 C12 C7 172.4(2) . . . . ?
N3 C13 C14 N4 -6.2(4) . . . . ?
N3 C13 C14 C15 175.4(3) . . . . ?
N3 C13 C18 C17 -178.1(3) . . . . ?
C5 N1 C1 C2 0.5(4) . . . . ?
C5 C4 C3 C2 1.1(4) . . . . ?
N2 Cu1 P1 C25 3.96(11) . . . . ?
N2 Cu1 P1 C31 119.58(11) . . . . ?
N2 Cu1 P1 C19 -116.66(11) . . . . ?
N2 Cu1 P2 C42 -44.41(11) . . . . ?
N2 Cu1 P2 C43 -162.83(11) . . . . ?
N2 Cu1 P2 C49 74.09(12) . . . . ?
N2 Cu1 N1 C5 8.13(16) . . . . ?
N2 Cu1 N1 C1 180.0(2) . . . . ?
C32 C31 C36 O1 177.6(2) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
O3 S1 C55 F1 -175.9(2) . . . . ?
O3 S1 C55 F3 64.1(3) . . . . ?
O3 S1 C55 F2 -55.5(3) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C39 C40 C41 C42 2.3(4) . . . . ?
C40 C39 C38 C37 -0.2(4) . . . . ?
C23 C22 C21 C20 0.9(4) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
C30 C29 C28 C27 0.1(4) . . . . ?
C37 O1 C36 C31 151.0(2) . . . . ?
C37 O1 C36 C35 -31.0(3) . . . . ?
C37 C42 C41 C40 0.7(4) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C11 N3 C13 C14 2.6(4) . . . . ?
C11 N3 C13 C18 -177.8(2) . . . . ?
C11 C4 C3 C2 178.3(2) . . . . ?
C38 C39 C40 C41 -2.6(4) . . . . ?
C36 O1 C37 C42 -86.0(3) . . . . ?
C36 O1 C37 C38 95.9(3) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
C36 C35 C34 C33 0.5(4) . . . . ?
C4 C5 C6 N2 178.6(2) . . . . ?
C4 C5 C6 C7 -4.9(3) . . . . ?
C4 C11 C12 N4 172.0(2) . . . . ?
C4 C11 C12 C7 -8.5(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
O2 S1 C55 F1 62.9(3) . . . . ?
O2 S1 C55 F3 -57.2(3) . . . . ?
O2 S1 C55 F2 -176.8(2) . . . . ?
C24 C19 C20 C21 -0.8(4) . . . . ?
C24 C23 C22 C21 -0.5(4) . . . . ?
C49 P2 C42 C37 -161.0(2) . . . . ?
C49 P2 C42 C41 14.8(2) . . . . ?
C49 P2 C43 C44 93.4(2) . . . . ?
C49 P2 C43 C48 -86.3(2) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C49 C54 C53 C52 -1.2(6) . . . . ?
C8 C7 C6 C5 -176.4(2) . . . . ?
C8 C7 C6 N2 -0.2(4) . . . . ?
C8 C7 C12 N4 2.6(4) . . . . ?
C8 C7 C12 C11 -176.9(2) . . . . ?
C8 C9 C10 N2 0.7(4) . . . . ?
C10 N2 C6 C5 176.4(2) . . . . ?
C10 N2 C6 C7 0.0(3) . . . . ?
C10 C9 C8 C7 -0.8(4) . . . . ?
C6 C5 C4 C11 -0.2(3) . . . . ?
C6 C5 C4 C3 177.2(2) . . . . ?
C6 N2 C10 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C6 C7 C12 N4 -177.0(2) . . . . ?
C6 C7 C12 C11 3.4(3) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 N1 C5 C6 -178.0(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C34 C35 C36 O1 -177.7(2) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C50 C49 C54 C53 2.1(5) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
O4 S1 C55 F1 -57.0(3) . . . . ?
O4 S1 C55 F3 -177.1(3) . . . . ?
O4 S1 C55 F2 63.4(3) . . . . ?
C12 N4 C14 C13 2.9(4) . . . . ?
C12 N4 C14 C15 -178.7(2) . . . . ?
C12 C7 C8 C9 -179.1(2) . . . . ?
C12 C7 C6 C5 3.3(3) . . . . ?
C12 C7 C6 N2 179.5(2) . . . . ?
C12 C11 C4 C5 6.9(4) . . . . ?
C12 C11 C4 C3 -170.4(2) . . . . ?
C48 C43 C44 C45 -0.3(4) . . . . ?
C48 C47 C46 C45 -0.3(4) . . . . ?
C46 C45 C44 C43 -0.4(4) . . . . ?
C46 C47 C48 C43 -0.3(4) . . . . ?
C13 N3 C11 C4 -175.4(2) . . . . ?
C13 N3 C11 C12 3.7(4) . . . . ?
C13 C14 C15 C16 3.7(4) . . . . ?
C14 N4 C12 C7 -176.1(2) . . . . ?
C14 N4 C12 C11 3.4(4) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C3 C2 C1 N1 0.1(4) . . . . ?
C51 C52 C53 C54 -0.1(6) . . . . ?
C16 C17 C18 C13 1.6(5) . . . . ?
C18 C13 C14 N4 174.1(3) . . . . ?
C18 C13 C14 C15 -4.2(4) . . . . ?
C18 C17 C16 C15 -2.2(5) . . . . ?
C41 C42 C37 O1 178.4(2) . . . . ?
C41 C42 C37 C38 -3.5(4) . . . . ?
C54 C49 C50 C51 -1.8(4) . . . . ?

####################################################################### 
# 
# 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_180918c_sq
_database_code_depnum_ccdc_archive 'CCDC 1912916'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H42 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         1073.49

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.738(2)
_cell_length_b                   16.3930(14)
_cell_length_c                   27.278(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.478(4)
_cell_angle_gamma                90
_cell_volume                     11619.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5535
_cell_measurement_theta_min      2.361
_cell_measurement_theta_max      21.509

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             4416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28423
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10247
_reflns_number_gt                5395
_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1263P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10247
_refine_ls_number_parameters     778
_refine_ls_number_restraints     886
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.091
_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
Cu1 Cu 0.33452(3) 0.35492(5) 0.70926(3) 0.0499(3) Uani 1 1 d . . . . .
P1 P 0.29897(6) 0.32524(10) 0.77089(6) 0.0462(4) Uani 1 1 d . . . . .
P2 P 0.30371(6) 0.30788(10) 0.62782(6) 0.0464(4) Uani 1 1 d . . . . .
F1 F 0.4723(7) 0.1353(9) 0.6941(6) 0.176(4) Uani 0.405(4) 1 d D U P A 1
F2 F 0.5575(5) 0.0940(10) 0.7328(6) 0.169(4) Uani 0.405(4) 1 d D U P A 1
F3 F 0.4979(7) 0.0087(9) 0.6809(6) 0.177(4) Uani 0.405(4) 1 d D U P A 1
F4 F 0.2722(8) 0.3340(15) 0.0663(6) 0.169(5) Uani 0.280(4) 1 d D U P B 1
F5 F 0.1959(6) 0.3365(15) -0.0014(9) 0.173(5) Uani 0.280(4) 1 d D U P B 1
F6 F 0.2510(10) 0.4442(10) 0.0138(9) 0.201(6) Uani 0.280(4) 1 d D U P B 1
F1' F 0.519(3) -0.032(2) 0.8011(6) 0.176(4) Uani 0.095(4) 1 d D . P A 2
F2' F 0.4512(7) -0.035(2) 0.728(3) 0.169(4) Uani 0.095(4) 1 d D . P A 2
F3' F 0.531(3) -0.035(2) 0.725(3) 0.177(4) Uani 0.095(4) 1 d D . P A 2
F4' F 0.3068(10) 0.3854(16) -0.0381(11) 0.169(5) Uani 0.220(4) 1 d D . P B 2
F5' F 0.2437(10) 0.2964(19) -0.0731(8) 0.173(5) Uani 0.220(4) 1 d D . P B 2
F6' F 0.3154(11) 0.2583(18) -0.0086(11) 0.201(6) Uani 0.220(4) 1 d D . P B 2
N1 N 0.34204(16) 0.4797(3) 0.71299(16) 0.0459(12) Uani 1 1 d . . . . .
N2 N 0.41190(17) 0.3651(3) 0.75502(18) 0.0483(12) Uani 1 1 d . . . . .
N3 N 0.46537(19) 0.6885(3) 0.7913(2) 0.0568(13) Uani 1 1 d . . . . .
N4 N 0.53932(18) 0.5672(3) 0.83788(19) 0.0586(13) Uani 1 1 d . . . . .
O1 O 0.21957(13) 0.2996(2) 0.66704(13) 0.0436(9) Uani 1 1 d . . . . .
O2 O 0.4421(5) 0.0127(12) 0.7552(7) 0.173(4) Uani 0.405(4) 1 d D U P A 1
O3 O 0.5016(9) 0.1097(11) 0.8103(7) 0.181(4) Uani 0.405(4) 1 d D U P A 1
O4 O 0.5321(6) -0.0160(9) 0.7921(8) 0.176(4) Uani 0.405(4) 1 d D U P A 1
O5 O 0.3300(6) 0.3337(18) -0.0053(10) 0.173(5) Uani 0.280(4) 1 d D U P B 1
O6 O 0.2504(9) 0.3424(15) -0.0762(6) 0.152(5) Uani 0.280(4) 1 d D U P B 1
O7 O 0.2686(11) 0.2258(9) -0.0167(10) 0.171(5) Uani 0.280(4) 1 d D U P B 1
O2' O 0.5529(6) 0.130(2) 0.768(4) 0.173(4) Uani 0.095(4) 1 d D U P A 2
O3' O 0.474(4) 0.127(2) 0.786(3) 0.181(4) Uani 0.095(4) 1 d D U P A 2
O4' O 0.470(4) 0.128(3) 0.6967(11) 0.176(4) Uani 0.095(4) 1 d D U P A 2
O5' O 0.2456(13) 0.2711(15) 0.0429(12) 0.173(5) Uani 0.220(4) 1 d D U P B 2
O6' O 0.2007(8) 0.3833(19) -0.0133(11) 0.152(5) Uani 0.220(4) 1 d D U P B 2
O7' O 0.2827(11) 0.4059(18) 0.0540(11) 0.171(5) Uani 0.220(4) 1 d D U P B 2
S1 S 0.4920(4) 0.0483(6) 0.7701(3) 0.157(3) Uani 0.405(4) 1 d D U P A 1
S2 S 0.2753(4) 0.3117(7) -0.0246(4) 0.150(3) Uani 0.280(4) 1 d D U P B 1
S1' S 0.500000 0.1019(16) 0.750000 0.157(3) Uani 0.190(7) 2 d DS T P A 2
S2' S 0.2502(6) 0.3469(10) 0.0169(6) 0.176(4) Uani 0.220(4) 1 d D . P B 2
C1 C 0.3066(2) 0.5366(4) 0.6932(2) 0.0587(17) Uani 1 1 d . . . . .
H1 H 0.273701 0.520094 0.672322 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3158(3) 0.6182(4) 0.7019(3) 0.078(2) Uani 1 1 d . . . . .
H2 H 0.289542 0.655564 0.686716 0.094 Uiso 1 1 calc R U . . .
C3 C 0.3630(3) 0.6450(4) 0.7324(3) 0.0694(19) Uani 1 1 d . . . . .
H3 H 0.369423 0.700394 0.738891 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4013(2) 0.5876(3) 0.7537(2) 0.0475(14) Uani 1 1 d . . . . .
C5 C 0.38881(19) 0.5066(3) 0.7432(2) 0.0414(13) Uani 1 1 d . . . . .
C6 C 0.42726(19) 0.4425(3) 0.76666(19) 0.0402(13) Uani 1 1 d . . . . .
C7 C 0.4759(2) 0.4630(4) 0.7996(2) 0.0466(14) Uani 1 1 d . . . . .
C8 C 0.5101(2) 0.3998(4) 0.8226(2) 0.0620(17) Uani 1 1 d . . . . .
H8 H 0.543426 0.411327 0.844878 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4943(3) 0.3215(5) 0.8121(3) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.516281 0.278743 0.827920 0.089 Uiso 1 1 calc R U . . .
C10 C 0.4452(2) 0.3059(4) 0.7775(3) 0.0634(17) Uani 1 1 d . . . . .
H10 H 0.434955 0.251980 0.769711 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4534(2) 0.6104(4) 0.7855(2) 0.0454(14) Uani 1 1 d . . . . .
C12 C 0.4901(2) 0.5485(4) 0.8083(2) 0.0472(14) Uani 1 1 d . . . . .
C13 C 0.5505(2) 0.6484(4) 0.8438(2) 0.0619(18) Uani 1 1 d . . . . .
C14 C 0.5139(2) 0.7082(4) 0.8201(2) 0.0546(15) Uani 1 1 d . . . . .
C15 C 0.5295(3) 0.7913(4) 0.8259(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.506099 0.831985 0.809345 0.093 Uiso 1 1 calc R U . . .
C16 C 0.5783(3) 0.8113(6) 0.8556(3) 0.088(2) Uani 1 1 d . . . . .
H16 H 0.587869 0.865929 0.859730 0.106 Uiso 1 1 calc R U . . .
C17 C 0.6143(3) 0.7521(6) 0.8800(3) 0.096(3) Uani 1 1 d . . . . .
H17 H 0.647419 0.767522 0.900721 0.115 Uiso 1 1 calc R U . . .
C18 C 0.6016(3) 0.6708(5) 0.8738(3) 0.085(2) Uani 1 1 d . . . . .
H18 H 0.626200 0.631107 0.889198 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2297(2) 0.3379(3) 0.7535(2) 0.0447(13) Uani 1 1 d . . . . .
C20 C 0.1973(2) 0.3295(3) 0.7015(2) 0.0440(13) Uani 1 1 d . . . . .
C21 C 0.1457(2) 0.3479(3) 0.6833(2) 0.0460(14) Uani 1 1 d . . . . .
C22 C 0.1250(2) 0.3723(4) 0.7211(3) 0.0588(17) Uani 1 1 d . . . . .
H22 H 0.090206 0.385342 0.710826 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1550(3) 0.3772(4) 0.7729(3) 0.0609(17) Uani 1 1 d . . . . .
H23 H 0.140030 0.392569 0.797197 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2071(2) 0.3597(4) 0.7900(2) 0.0531(15) Uani 1 1 d . . . . .
H24 H 0.226903 0.362536 0.825435 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2381(2) 0.3419(3) 0.5930(2) 0.0451(14) Uani 1 1 d . . . . .
C26 C 0.2016(2) 0.3341(3) 0.6176(2) 0.0430(13) Uani 1 1 d . . . . .
C27 C 0.1508(2) 0.3589(3) 0.5955(2) 0.0470(14) Uani 1 1 d . . . . .
C28 C 0.1364(2) 0.3945(4) 0.5472(3) 0.0652(18) Uani 1 1 d . . . . .
H28 H 0.102784 0.412877 0.531677 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1702(3) 0.4038(5) 0.5211(3) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.159270 0.427631 0.488031 0.086 Uiso 1 1 calc R U . . .
C30 C 0.2219(3) 0.3773(4) 0.5444(2) 0.0615(17) Uani 1 1 d . . . . .
H30 H 0.244788 0.383836 0.526692 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1152(2) 0.3381(4) 0.6254(2) 0.0550(16) Uani 1 1 d . . . . .
C32 C 0.0664(2) 0.3917(5) 0.6074(3) 0.081(2) Uani 1 1 d . . . . .
H32A H 0.043576 0.374645 0.625002 0.121 Uiso 1 1 calc R U . . .
H32B H 0.049381 0.386162 0.570285 0.121 Uiso 1 1 calc R U . . .
H32C H 0.075803 0.447754 0.615730 0.121 Uiso 1 1 calc R U . . .
C33 C 0.1000(3) 0.2481(4) 0.6148(3) 0.075(2) Uani 1 1 d . . . . .
H33A H 0.128837 0.214181 0.633289 0.113 Uiso 1 1 calc R U . . .
H33B H 0.089680 0.237426 0.577931 0.113 Uiso 1 1 calc R U . . .
H33C H 0.071869 0.236270 0.626498 0.113 Uiso 1 1 calc R U . . .
C34 C 0.3118(2) 0.2284(3) 0.8036(2) 0.0490(14) Uani 1 1 d . . . . .
C35 C 0.3121(2) 0.2150(5) 0.8536(3) 0.0682(19) Uani 1 1 d . . . . .
H35 H 0.305362 0.258140 0.872337 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3221(3) 0.1386(6) 0.8762(4) 0.094(3) Uani 1 1 d . . . . .
H36 H 0.322804 0.130900 0.910245 0.113 Uiso 1 1 calc R U . . .
C37 C 0.3309(3) 0.0752(7) 0.8490(5) 0.105(3) Uani 1 1 d . . . . .
H37 H 0.337357 0.023747 0.864200 0.126 Uiso 1 1 calc R U . . .
C38 C 0.3304(3) 0.0862(5) 0.7991(5) 0.111(3) Uani 1 1 d . . . . .
H38 H 0.336285 0.042071 0.780586 0.133 Uiso 1 1 calc R U . . .
C39 C 0.3212(3) 0.1627(4) 0.7760(3) 0.073(2) Uani 1 1 d . . . . .
H39 H 0.321232 0.170032 0.742249 0.088 Uiso 1 1 calc R U . . .
C40 C 0.3263(3) 0.4019(4) 0.8212(2) 0.0546(16) Uani 1 1 d . . . . .
C41 C 0.3056(3) 0.4771(5) 0.8171(3) 0.075(2) Uani 1 1 d . . . . .
H41 H 0.273232 0.486467 0.792160 0.090 Uiso 1 1 calc R U . . .
C42 C 0.3313(4) 0.5414(6) 0.8495(3) 0.098(3) Uani 1 1 d . U . . .
H42 H 0.316986 0.593267 0.846156 0.118 Uiso 1 1 calc R U . . .
C43 C 0.3768(4) 0.5253(6) 0.8849(4) 0.113(3) Uani 1 1 d . U . . .
H43 H 0.394007 0.567461 0.906873 0.136 Uiso 1 1 calc R U . . .
C44 C 0.4007(4) 0.4497(6) 0.8916(3) 0.100(3) Uani 1 1 d . U . . .
H44 H 0.433375 0.441130 0.916168 0.120 Uiso 1 1 calc R U . . .
C45 C 0.3733(3) 0.3884(5) 0.8600(3) 0.082(2) Uani 1 1 d . . . . .
H45 H 0.386878 0.335902 0.864877 0.099 Uiso 1 1 calc R U . . .
C46 C 0.2990(2) 0.1990(4) 0.6194(2) 0.0538(15) Uani 1 1 d . . . . .
C47 C 0.2567(3) 0.1586(4) 0.5866(2) 0.0633(17) Uani 1 1 d . . . . .
H47 H 0.227381 0.187742 0.567304 0.076 Uiso 1 1 calc R U . . .
C48 C 0.2575(3) 0.0739(5) 0.5820(3) 0.085(2) Uani 1 1 d . . . . .
H48 H 0.228370 0.047216 0.560072 0.102 Uiso 1 1 calc R U . . .
C49 C 0.2988(4) 0.0307(5) 0.6083(3) 0.088(2) Uani 1 1 d . . . . .
H49 H 0.299028 -0.025451 0.603493 0.106 Uiso 1 1 calc R U . . .
C50 C 0.3408(4) 0.0687(5) 0.6423(3) 0.093(3) Uani 1 1 d . . . . .
H50 H 0.369113 0.038062 0.662256 0.111 Uiso 1 1 calc R U . . .
C51 C 0.3416(3) 0.1520(5) 0.6471(3) 0.076(2) Uani 1 1 d . . . . .
H51 H 0.371087 0.177531 0.669351 0.091 Uiso 1 1 calc R U . . .
C52 C 0.33782(19) 0.3397(3) 0.5846(2) 0.0468(14) Uani 1 1 d D . . . .
C53 C 0.3560(3) 0.2860(5) 0.5567(3) 0.089(2) Uani 1 1 d D . . . .
H53 H 0.350046 0.230481 0.558578 0.107 Uiso 1 1 calc R U . . .
C54 C 0.3829(4) 0.3131(6) 0.5259(4) 0.118(3) Uani 1 1 d D . . . .
H54 H 0.393435 0.276562 0.505642 0.141 Uiso 1 1 calc R U . . .
C55 C 0.3938(3) 0.3942(6) 0.5256(3) 0.098(3) Uani 1 1 d D . . . .
H55 H 0.413249 0.412582 0.506095 0.117 Uiso 1 1 calc R U . . .
C56 C 0.3766(3) 0.4483(5) 0.5535(3) 0.085(2) Uani 1 1 d D . . . .
H56 H 0.383665 0.503637 0.552644 0.103 Uiso 1 1 calc R U . . .
C57 C 0.3487(3) 0.4206(4) 0.5831(2) 0.0682(18) Uani 1 1 d D . . . .
H57 H 0.337176 0.457542 0.602396 0.082 Uiso 1 1 calc R U . . .
C58 C 0.5070(6) 0.0746(9) 0.7135(6) 0.167(5) Uani 0.405(4) 1 d D U P A 1
C59 C 0.2454(7) 0.3631(11) 0.0179(7) 0.176(4) Uani 0.280(4) 1 d D U P B 1
C58' C 0.500000 -0.0087(19) 0.750000 0.167(5) Uani 0.190(7) 2 d DS T P A 2
C59' C 0.2817(8) 0.3199(13) -0.0291(8) 0.150(3) Uani 0.220(4) 1 d D . P B 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
Cu1 N1 2.056(5) . ?
Cu1 N2 2.078(5) . ?
Cu1 P2 2.2208(16) . ?
Cu1 P1 2.2793(16) . ?
P1 C34 1.795(6) . ?
P1 C40 1.819(6) . ?
P1 C19 1.823(6) . ?
P2 C46 1.798(7) . ?
P2 C25 1.821(6) . ?
P2 C52 1.826(6) . ?
F1 O3 0.88(2) 2_656 ?
F1 C58 1.356(9) . ?
F1 S1 1.815(16) 2_656 ?
F2 C58 1.353(10) . ?
F2 O2 1.37(2) 2_656 ?
F2 S1 1.544(17) 2_656 ?
F2 O3 1.67(2) 2_656 ?
F3 O4 1.35(2) 2_656 ?
F3 C58 1.366(10) . ?
F3 S1 1.423(16) 2_656 ?
F3 O3 1.67(2) 2_656 ?
F4 C59 1.356(10) . ?
F4 O7 1.73(3) 7 ?
F5 C59 1.357(10) . ?
F5 O7 1.39(3) 7 ?
F6 C59 1.348(10) . ?
F1' F3' 1.31(3) 2_656 ?
F1' F2' 1.33(3) 2_656 ?
F1' C58' 1.361(10) . ?
F2' F3' 1.22(3) 2_656 ?
F2' C58' 1.348(10) . ?
F3' C58' 1.344(10) . ?
F4' C59' 1.349(10) . ?
F5' C59' 1.348(10) . ?
F5' O5' 1.35(4) 7 ?
F6' C59' 1.358(10) . ?
F6' O5' 1.69(4) 7 ?
N1 C1 1.325(7) . ?
N1 C5 1.344(6) . ?
N2 C10 1.332(7) . ?
N2 C6 1.341(7) . ?
N3 C11 1.318(7) . ?
N3 C14 1.339(7) . ?
N4 C12 1.356(7) . ?
N4 C13 1.363(8) . ?
O1 C26 1.384(6) . ?
O1 C20 1.383(6) . ?
O2 S1 1.425(9) . ?
O2 C58 1.71(2) 2_656 ?
O2 O4 1.74(3) 2_656 ?
O3 C58 0.837(19) 2_656 ?
O3 S1 1.444(9) . ?
O4 S1 1.496(9) . ?
O4 C58 1.81(2) 2_656 ?
O4 S1 1.909(18) 2_656 ?
O5 S2 1.466(9) . ?
O6 S2 1.426(9) . ?
O7 S2 1.446(9) . ?
O7 C59 1.50(3) 7 ?
O7 O7 1.78(5) 7 ?
O7 S2 2.02(3) 7 ?
O2' O4' 1.34(3) 2_656 ?
O2' O3' 1.38(3) 2_656 ?
O2' S1' 1.450(10) . ?
O3' O4' 1.45(3) 2_656 ?
O3' S1' 1.468(10) . ?
O4' S1' 1.461(10) . ?
O5' S2' 1.458(10) . ?
O5' C59' 1.66(3) 7 ?
O6' S2' 1.459(10) . ?
O7' S2' 1.460(10) . ?
S1 C58 0.616(17) 2_656 ?
S1 S1 1.319(16) 2_656 ?
S1 C58 1.787(15) . ?
S2 C59 1.847(17) . ?
S1' C58' 1.81(2) . ?
S2' C59' 1.816(18) . ?
C1 C2 1.368(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(7) . ?
C4 C11 1.450(8) . ?
C5 C6 1.475(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.398(8) . ?
C7 C12 1.453(8) . ?
C8 C9 1.353(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.417(8) . ?
C13 C14 1.398(9) . ?
C13 C18 1.414(9) . ?
C14 C15 1.421(9) . ?
C15 C16 1.352(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.395(7) . ?
C19 C24 1.395(7) . ?
C20 C21 1.376(8) . ?
C21 C22 1.405(8) . ?
C21 C31 1.516(8) . ?
C22 C23 1.368(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.370(8) . ?
C25 C26 1.402(7) . ?
C26 C27 1.387(7) . ?
C27 C28 1.366(8) . ?
C27 C31 1.522(8) . ?
C28 C29 1.371(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.417(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C33 1.535(8) . ?
C31 C32 1.544(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.378(8) . ?
C34 C39 1.387(8) . ?
C35 C36 1.381(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.348(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.349(9) . ?
C40 C45 1.380(9) . ?
C41 C42 1.399(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.320(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.374(8) . ?
C46 C51 1.390(9) . ?
C47 C48 1.394(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.324(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.361(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.372(10) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.364(6) . ?
C52 C53 1.370(7) . ?
C53 C54 1.377(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.360(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.376(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?

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 Cu1 N2 79.90(18) . . ?
N1 Cu1 P2 113.07(13) . . ?
N2 Cu1 P2 125.73(14) . . ?
N1 Cu1 P1 103.81(13) . . ?
N2 Cu1 P1 101.34(13) . . ?
P2 Cu1 P1 123.32(6) . . ?
C34 P1 C40 106.2(3) . . ?
C34 P1 C19 103.8(3) . . ?
C40 P1 C19 103.9(3) . . ?
C34 P1 Cu1 119.6(2) . . ?
C40 P1 Cu1 103.6(2) . . ?
C19 P1 Cu1 118.22(19) . . ?
C46 P2 C25 102.9(3) . . ?
C46 P2 C52 103.4(3) . . ?
C25 P2 C52 103.0(2) . . ?
C46 P2 Cu1 117.20(19) . . ?
C25 P2 Cu1 112.36(18) . . ?
C52 P2 Cu1 116.18(18) . . ?
O3 F1 C58 36.8(12) 2_656 . ?
O3 F1 S1 51.6(10) 2_656 2_656 ?
C58 F1 S1 15.0(8) . 2_656 ?
C58 F2 O2 77.6(11) . 2_656 ?
C58 F2 S1 23.4(8) . 2_656 ?
O2 F2 S1 58.1(7) 2_656 2_656 ?
C58 F2 O3 29.8(9) . 2_656 ?
O2 F2 O3 103.9(12) 2_656 2_656 ?
S1 F2 O3 53.2(7) 2_656 2_656 ?
O4 F3 C58 83.7(11) 2_656 . ?
O4 F3 S1 65.2(8) 2_656 2_656 ?
C58 F3 S1 25.4(7) . 2_656 ?
O4 F3 O3 101.1(12) 2_656 2_656 ?
C58 F3 O3 29.9(10) . 2_656 ?
S1 F3 O3 54.9(8) 2_656 2_656 ?
C59 F4 O7 56.7(10) . 7 ?
C59 F5 O7 66.5(13) . 7 ?
F3' F1' C58' 60.5(9) 2_656 . ?
F2' F1' C58' 60.1(9) 2_656 . ?
F3' F2' C58' 62.8(9) 2_656 . ?
F1' F2' C58' 61.1(9) 2_656 . ?
F2' F3' C58' 63.1(10) 2_656 . ?
F1' F3' C58' 61.8(9) 2_656 . ?
C1 N1 C5 116.0(5) . . ?
C1 N1 Cu1 129.2(4) . . ?
C5 N1 Cu1 114.6(4) . . ?
C10 N2 C6 118.0(5) . . ?
C10 N2 Cu1 128.4(4) . . ?
C6 N2 Cu1 113.2(4) . . ?
C11 N3 C14 117.7(5) . . ?
C12 N4 C13 115.6(5) . . ?
C26 O1 C20 115.1(4) . . ?
F2 O2 S1 66.9(10) 2_656 . ?
F2 O2 C58 50.7(6) 2_656 2_656 ?
S1 O2 C58 20.2(7) . 2_656 ?
F2 O2 O4 117.8(14) 2_656 2_656 ?
S1 O2 O4 73.3(9) . 2_656 ?
C58 O2 O4 92.8(11) 2_656 2_656 ?
C58 O3 F1 104(2) 2_656 2_656 ?
C58 O3 S1 5.5(14) 2_656 . ?
F1 O3 S1 99.8(17) 2_656 . ?
C58 O3 F2 53.5(15) 2_656 2_656 ?
F1 O3 F2 129(2) 2_656 2_656 ?
S1 O3 F2 58.9(8) . 2_656 ?
C58 O3 F3 54.3(16) 2_656 2_656 ?
F1 O3 F3 122(2) 2_656 2_656 ?
S1 O3 F3 53.7(8) . 2_656 ?
F2 O3 F3 84.5(9) 2_656 2_656 ?
F3 O4 S1 59.7(8) 2_656 . ?
F3 O4 O2 144.4(13) 2_656 2_656 ?
S1 O4 O2 87.3(10) . 2_656 ?
F3 O4 C58 48.5(6) 2_656 2_656 ?
S1 O4 C58 18.4(6) . 2_656 ?
O2 O4 C58 96.0(10) 2_656 2_656 ?
F3 O4 S1 103.2(9) 2_656 2_656 ?
S1 O4 S1 43.5(7) . 2_656 ?
O2 O4 S1 45.6(6) 2_656 2_656 ?
C58 O4 S1 57.3(7) 2_656 2_656 ?
F5 O7 S2 131(2) 7 . ?
F5 O7 C59 55.8(10) 7 7 ?
S2 O7 C59 170(2) . 7 ?
F5 O7 F4 92.8(15) 7 7 ?
S2 O7 F4 121.2(17) . 7 ?
C59 O7 F4 48.9(9) 7 7 ?
F5 O7 O7 128(2) 7 7 ?
S2 O7 O7 76.8(11) . 7 ?
C59 O7 O7 105(2) 7 7 ?
F4 O7 O7 108(2) 7 7 ?
F5 O7 S2 93.9(14) 7 7 ?
S2 O7 S2 120.9(15) . 7 ?
C59 O7 S2 61.1(12) 7 7 ?
F4 O7 S2 84.7(12) 7 7 ?
O7 O7 S2 44.1(9) 7 7 ?
O4' O2' S1' 63.0(9) 2_656 . ?
O3' O2' S1' 62.4(9) 2_656 . ?
O2' O3' S1' 61.0(9) 2_656 . ?
O4' O3' S1' 60.0(9) 2_656 . ?
O2' O4' S1' 62.1(9) 2_656 . ?
O3' O4' S1' 60.5(8) 2_656 . ?
F5' O5' S2' 163(3) 7 . ?
F5' O5' C59' 52.1(12) 7 7 ?
S2' O5' C59' 140(2) . 7 ?
C58 S1 S1 131.4(18) 2_656 2_656 ?
C58 S1 F3 72.1(16) 2_656 2_656 ?
S1 S1 F3 140.3(11) 2_656 2_656 ?
C58 S1 O2 107(2) 2_656 . ?
S1 S1 O2 109.7(12) 2_656 . ?
F3 S1 O2 86.2(11) 2_656 . ?
C58 S1 O3 7.5(19) 2_656 . ?
S1 S1 O3 127.3(10) 2_656 . ?
F3 S1 O3 71.4(12) 2_656 . ?
O2 S1 O3 113.9(10) . . ?
C58 S1 O4 111(2) 2_656 . ?
S1 S1 O4 85.1(10) 2_656 . ?
F3 S1 O4 55.1(9) 2_656 . ?
O2 S1 O4 109.8(10) . . ?
O3 S1 O4 105.8(9) . . ?
C58 S1 F2 60.6(17) 2_656 2_656 ?
S1 S1 F2 120.6(10) 2_656 2_656 ?
F3 S1 F2 98.6(11) 2_656 2_656 ?
O2 S1 F2 54.9(9) . 2_656 ?
O3 S1 F2 68.0(10) . 2_656 ?
O4 S1 F2 152.4(12) . 2_656 ?
C58 S1 C58 120(2) 2_656 . ?
S1 S1 C58 15.0(6) 2_656 . ?
F3 S1 C58 153.4(10) 2_656 . ?
O2 S1 C58 110.4(9) . . ?
O3 S1 C58 116.8(10) . . ?
O4 S1 C58 98.8(9) . . ?
F2 S1 C58 108.0(9) 2_656 . ?
C58 S1 F1 34.8(16) 2_656 2_656 ?
S1 S1 F1 99.7(8) 2_656 2_656 ?
F3 S1 F1 87.9(9) 2_656 2_656 ?
O2 S1 F1 140.2(11) . 2_656 ?
O3 S1 F1 28.5(10) . 2_656 ?
O4 S1 F1 98.6(11) . 2_656 ?
F2 S1 F1 87.3(8) 2_656 2_656 ?
C58 S1 F1 91.6(9) . 2_656 ?
C58 S1 O4 161(2) 2_656 2_656 ?
S1 S1 O4 51.4(6) 2_656 2_656 ?
F3 S1 O4 118.4(10) 2_656 2_656 ?
O2 S1 O4 61.1(10) . 2_656 ?
O3 S1 O4 167.1(13) . 2_656 ?
O4 S1 O4 87.1(13) . 2_656 ?
F2 S1 O4 101.1(10) 2_656 2_656 ?
C58 S1 O4 58.7(7) . 2_656 ?
F1 S1 O4 150.2(9) 2_656 2_656 ?
O6 S2 O7 116.6(11) . . ?
O6 S2 O5 110.6(10) . . ?
O7 S2 O5 110.9(11) . . ?
O6 S2 C59 106.8(11) . . ?
O7 S2 C59 103.9(11) . . ?
O5 S2 C59 107.4(11) . . ?
O6 S2 O7 118.6(16) . 7 ?
O7 S2 O7 59.1(15) . 7 ?
O5 S2 O7 128.6(15) . 7 ?
C59 S2 O7 45.5(9) . 7 ?
O2' S1' O4' 112.9(14) . . ?
O2' S1' O4' 54.9(14) 2_656 . ?
O4' S1' O4' 146(3) 2_656 . ?
O2' S1' O3' 111.7(13) . . ?
O2' S1' O3' 56.6(14) 2_656 . ?
O4' S1' O3' 59.6(14) 2_656 . ?
O4' S1' O3' 109.9(13) . . ?
O2' S1' C58' 108.5(15) . . ?
O2' S1' C58' 108.5(15) 2_656 . ?
O4' S1' C58' 106.9(15) 2_656 . ?
O4' S1' C58' 106.9(15) . . ?
O3' S1' C58' 106.5(14) . . ?
O3' S1' C58' 106.5(14) 2_656 . ?
O5' S2' O6' 113.4(12) . . ?
O5' S2' O7' 111.4(12) . . ?
O6' S2' O7' 110.6(12) . . ?
O5' S2' C59' 105.9(13) . . ?
O6' S2' C59' 107.1(12) . . ?
O7' S2' C59' 108.0(13) . . ?
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C11 119.9(5) . . ?
C3 C4 C11 122.3(6) . . ?
N1 C5 C4 124.3(5) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 120.3(5) . . ?
N2 C6 C7 122.9(5) . . ?
N2 C6 C5 116.7(5) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 C8 118.0(6) . . ?
C6 C7 C12 119.4(5) . . ?
C8 C7 C12 122.6(5) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.5(6) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C12 122.0(5) . . ?
N3 C11 C4 118.5(5) . . ?
C12 C11 C4 119.4(5) . . ?
N4 C12 C11 121.2(5) . . ?
N4 C12 C7 118.3(5) . . ?
C11 C12 C7 120.4(5) . . ?
N4 C13 C14 122.1(5) . . ?
N4 C13 C18 117.6(7) . . ?
C14 C13 C18 120.3(7) . . ?
N3 C14 C13 121.4(6) . . ?
N3 C14 C15 120.1(6) . . ?
C13 C14 C15 118.5(6) . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.4(8) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.0(8) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
C20 C19 C24 117.5(5) . . ?
C20 C19 P1 119.9(4) . . ?
C24 C19 P1 122.6(4) . . ?
C21 C20 O1 119.1(5) . . ?
C21 C20 C19 124.4(5) . . ?
O1 C20 C19 116.4(5) . . ?
C20 C21 C22 116.0(5) . . ?
C20 C21 C31 119.0(5) . . ?
C22 C21 C31 125.0(5) . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 121.4(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C30 C25 C26 117.0(5) . . ?
C30 C25 P2 124.4(4) . . ?
C26 C25 P2 118.6(4) . . ?
O1 C26 C27 120.5(5) . . ?
O1 C26 C25 115.5(4) . . ?
C27 C26 C25 124.0(5) . . ?
C28 C27 C26 117.0(5) . . ?
C28 C27 C31 125.9(5) . . ?
C26 C27 C31 116.9(5) . . ?
C27 C28 C29 121.9(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.2(6) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C21 C31 C27 107.7(4) . . ?
C21 C31 C33 108.3(5) . . ?
C27 C31 C33 107.6(5) . . ?
C21 C31 C32 112.2(5) . . ?
C27 C31 C32 111.3(5) . . ?
C33 C31 C32 109.5(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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 118.4(6) . . ?
C35 C34 P1 124.3(5) . . ?
C39 C34 P1 117.3(5) . . ?
C34 C35 C36 121.2(8) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.9(9) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.4(9) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 120.5(9) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 119.6(8) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
C41 C40 C45 118.1(6) . . ?
C41 C40 P1 121.1(5) . . ?
C45 C40 P1 120.1(5) . . ?
C40 C41 C42 121.9(8) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C43 C42 C41 117.2(9) . . ?
C43 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C42 C43 C44 124.4(9) . . ?
C42 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C45 C44 C43 116.0(8) . . ?
C45 C44 H44 122.0 . . ?
C43 C44 H44 122.0 . . ?
C44 C45 C40 122.3(8) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
C47 C46 C51 117.2(6) . . ?
C47 C46 P2 124.7(5) . . ?
C51 C46 P2 118.1(5) . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 121.6(7) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 119.8(7) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.1(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 121.2(7) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
C57 C52 C53 118.6(6) . . ?
C57 C52 P2 117.9(4) . . ?
C53 C52 P2 123.3(5) . . ?
C52 C53 C54 121.0(7) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 119.2(7) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.5(7) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 121.0(6) . . ?
C52 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
S1 C58 O3 167(3) 2_656 2_656 ?
S1 C58 F2 96(2) 2_656 . ?
O3 C58 F2 97(2) 2_656 . ?
S1 C58 F1 130(2) 2_656 . ?
O3 C58 F1 39.0(18) 2_656 . ?
F2 C58 F1 118.5(12) . . ?
S1 C58 F3 82.5(18) 2_656 . ?
O3 C58 F3 96(2) 2_656 . ?
F2 C58 F3 111.7(11) . . ?
F1 C58 F3 112.5(11) . . ?
S1 C58 O2 53.1(16) 2_656 2_656 ?
O3 C58 O2 139(2) 2_656 2_656 ?
F2 C58 O2 51.8(9) . 2_656 ?
F1 C58 O2 169.1(13) . 2_656 ?
F3 C58 O2 77.6(10) . 2_656 ?
S1 C58 S1 33.6(14) 2_656 . ?
O3 C58 S1 138(2) 2_656 . ?
F2 C58 S1 104.0(11) . . ?
F1 C58 S1 99.6(10) . . ?
F3 C58 S1 109.0(12) . . ?
O2 C58 S1 79.9(9) 2_656 . ?
S1 C58 O4 50.2(16) 2_656 2_656 ?
O3 C58 O4 120(2) 2_656 2_656 ?
F2 C58 O4 137.2(12) . 2_656 ?
F1 C58 O4 104.3(12) . 2_656 ?
F3 C58 O4 47.9(9) . 2_656 ?
O2 C58 O4 85.4(9) 2_656 2_656 ?
S1 C58 O4 64.0(9) . 2_656 ?
F6 C59 F4 112.7(12) . . ?
F6 C59 F5 114.5(12) . . ?
F4 C59 F5 113.7(12) . . ?
F6 C59 O7 171.8(17) . 7 ?
F4 C59 O7 74.4(14) . 7 ?
F5 C59 O7 57.6(14) . 7 ?
F6 C59 S2 107.9(13) . . ?
F4 C59 S2 103.7(12) . . ?
F5 C59 S2 103.1(12) . . ?
O7 C59 S2 73.4(15) 7 . ?
F3' C58' F2' 112.3(15) . . ?
F3' C58' F2' 54.0(15) 2_656 . ?
F3' C58' F1' 110.8(14) . . ?
F3' C58' F1' 57.7(14) 2_656 . ?
F2' C58' F1' 109.6(14) . . ?
F2' C58' F1' 58.8(14) 2_656 . ?
F1' C58' F1' 147(3) 2_656 . ?
F3' C58' S1' 108.6(15) . . ?
F3' C58' S1' 108.6(15) 2_656 . ?
F2' C58' S1' 108.9(15) . . ?
F2' C58' S1' 108.9(15) 2_656 . ?
F1' C58' S1' 106.3(15) 2_656 . ?
F1' C58' S1' 106.3(15) . . ?
F4' C59' F5' 111.0(14) . . ?
F4' C59' F6' 110.0(13) . . ?
F5' C59' F6' 111.4(14) . . ?
F4' C59' S2' 109.6(14) . . ?
F5' C59' S2' 105.7(14) . . ?
F6' C59' S2' 109.0(14) . . ?
O5' C59' S2' 95.0(19) 7 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 O2 S1 C58 33.2(19) 2_656 . . 2_656 ?
O4 O2 S1 C58 164(2) 2_656 . . 2_656 ?
F2 O2 S1 S1 -114.1(10) 2_656 . . 2_656 ?
C58 O2 S1 S1 -147(2) 2_656 . . 2_656 ?
O4 O2 S1 S1 17.0(11) 2_656 . . 2_656 ?
F2 O2 S1 F3 103.3(12) 2_656 . . 2_656 ?
C58 O2 S1 F3 70.1(18) 2_656 . . 2_656 ?
O4 O2 S1 F3 -125.6(12) 2_656 . . 2_656 ?
F2 O2 S1 O3 35.6(15) 2_656 . . . ?
C58 O2 S1 O3 2(2) 2_656 . . . ?
O4 O2 S1 O3 166.7(14) 2_656 . . . ?
F2 O2 S1 O4 154.0(13) 2_656 . . . ?
C58 O2 S1 O4 121(2) 2_656 . . . ?
O4 O2 S1 O4 -74.9(15) 2_656 . . . ?
C58 O2 S1 F2 -33.2(19) 2_656 . . 2_656 ?
O4 O2 S1 F2 131.1(14) 2_656 . . 2_656 ?
F2 O2 S1 C58 -98.2(12) 2_656 . . . ?
C58 O2 S1 C58 -131(2) 2_656 . . . ?
O4 O2 S1 C58 32.9(12) 2_656 . . . ?
F2 O2 S1 F1 21.3(19) 2_656 . . 2_656 ?
C58 O2 S1 F1 -11.9(16) 2_656 . . 2_656 ?
O4 O2 S1 F1 152.4(16) 2_656 . . 2_656 ?
F2 O2 S1 O4 -131.1(14) 2_656 . . 2_656 ?
C58 O2 S1 O4 -164(2) 2_656 . . 2_656 ?
F1 O3 S1 C58 -143(16) 2_656 . . 2_656 ?
F2 O3 S1 C58 -13(14) 2_656 . . 2_656 ?
F3 O3 S1 C58 94(15) 2_656 . . 2_656 ?
C58 O3 S1 S1 126(15) 2_656 . . 2_656 ?
F1 O3 S1 S1 -17(3) 2_656 . . 2_656 ?
F2 O3 S1 S1 112.4(14) 2_656 . . 2_656 ?
F3 O3 S1 S1 -139.8(16) 2_656 . . 2_656 ?
C58 O3 S1 F3 -94(15) 2_656 . . 2_656 ?
F1 O3 S1 F3 122(3) 2_656 . . 2_656 ?
F2 O3 S1 F3 -107.8(11) 2_656 . . 2_656 ?
C58 O3 S1 O2 -18(15) 2_656 . . . ?
F1 O3 S1 O2 -161(2) 2_656 . . . ?
F2 O3 S1 O2 -30.9(13) 2_656 . . . ?
F3 O3 S1 O2 76.9(13) 2_656 . . . ?
C58 O3 S1 O4 -138(15) 2_656 . . . ?
F1 O3 S1 O4 79(3) 2_656 . . . ?
F2 O3 S1 O4 -151.6(12) 2_656 . . . ?
F3 O3 S1 O4 -43.8(11) 2_656 . . . ?
C58 O3 S1 F2 13(14) 2_656 . . 2_656 ?
F1 O3 S1 F2 -130(3) 2_656 . . 2_656 ?
F3 O3 S1 F2 107.8(11) 2_656 . . 2_656 ?
C58 O3 S1 C58 113(15) 2_656 . . . ?
F1 O3 S1 C58 -30(3) 2_656 . . . ?
F2 O3 S1 C58 99.7(10) 2_656 . . . ?
F3 O3 S1 C58 -152.5(10) 2_656 . . . ?
C58 O3 S1 F1 143(16) 2_656 . . 2_656 ?
F2 O3 S1 F1 130(3) 2_656 . . 2_656 ?
F3 O3 S1 F1 -122(3) 2_656 . . 2_656 ?
C58 O3 S1 O4 47(17) 2_656 . . 2_656 ?
F1 O3 S1 O4 -96(5) 2_656 . . 2_656 ?
F2 O3 S1 O4 33(5) 2_656 . . 2_656 ?
F3 O3 S1 O4 141(5) 2_656 . . 2_656 ?
F3 O4 S1 C58 47.7(19) 2_656 . . 2_656 ?
O2 O4 S1 C58 -118(2) 2_656 . . 2_656 ?
S1 O4 S1 C58 -133(2) 2_656 . . 2_656 ?
F3 O4 S1 S1 -179.5(13) 2_656 . . 2_656 ?
O2 O4 S1 S1 14.6(10) 2_656 . . 2_656 ?
C58 O4 S1 S1 133(2) 2_656 . . 2_656 ?
O2 O4 S1 F3 -165.9(17) 2_656 . . 2_656 ?
C58 O4 S1 F3 -47.7(19) 2_656 . . 2_656 ?
S1 O4 S1 F3 179.5(13) 2_656 . . 2_656 ?
F3 O4 S1 O2 -70.3(13) 2_656 . . . ?
O2 O4 S1 O2 123.8(12) 2_656 . . . ?
C58 O4 S1 O2 -118(2) 2_656 . . . ?
S1 O4 S1 O2 109.2(11) 2_656 . . . ?
F3 O4 S1 O3 53.0(14) 2_656 . . . ?
O2 O4 S1 O3 -112.8(15) 2_656 . . . ?
C58 O4 S1 O3 5(2) 2_656 . . . ?
S1 O4 S1 O3 -127.4(12) 2_656 . . . ?
F3 O4 S1 F2 -19(2) 2_656 . . 2_656 ?
O2 O4 S1 F2 175(2) 2_656 . . 2_656 ?
C58 O4 S1 F2 -67(3) 2_656 . . 2_656 ?
S1 O4 S1 F2 160(2) 2_656 . . 2_656 ?
F3 O4 S1 C58 174.2(12) 2_656 . . . ?
O2 O4 S1 C58 8.4(12) 2_656 . . . ?
C58 O4 S1 C58 127(2) 2_656 . . . ?
S1 O4 S1 C58 -6.2(7) 2_656 . . . ?
F3 O4 S1 F1 81.3(11) 2_656 . . 2_656 ?
O2 O4 S1 F1 -84.5(12) 2_656 . . 2_656 ?
C58 O4 S1 F1 33.7(17) 2_656 . . 2_656 ?
S1 O4 S1 F1 -99.1(9) 2_656 . . 2_656 ?
F3 O4 S1 O4 -128.1(12) 2_656 . . 2_656 ?
O2 O4 S1 O4 66.1(12) 2_656 . . 2_656 ?
C58 O4 S1 O4 -176(2) 2_656 . . 2_656 ?
S1 O4 S1 O4 51.5(7) 2_656 . . 2_656 ?
F5 O7 S2 O6 122(2) 7 . . . ?
F4 O7 S2 O6 -5(3) 7 . . . ?
O7 O7 S2 O6 -109(2) 7 . . . ?
S2 O7 S2 O6 -109(2) 7 . . . ?
F5 O7 S2 O5 -6(3) 7 . . . ?
F4 O7 S2 O5 -133.1(18) 7 . . . ?
O7 O7 S2 O5 123.3(19) 7 . . . ?
S2 O7 S2 O5 123.3(19) 7 . . . ?
F5 O7 S2 C59 -121(2) 7 . . . ?
F4 O7 S2 C59 111.9(18) 7 . . . ?
O7 O7 S2 C59 8.3(18) 7 . . . ?
S2 O7 S2 C59 8.3(18) 7 . . . ?
F5 O7 S2 O7 -129(3) 7 . . 7 ?
F4 O7 S2 O7 104(3) 7 . . 7 ?
S2 O7 S2 O7 -0.003(4) 7 . . 7 ?
O4' O2' S1' O2' 81.9(18) 2_656 . . 2_656 ?
O3' O2' S1' O2' -82.1(17) 2_656 . . 2_656 ?
O3' O2' S1' O4' -164(3) 2_656 . . 2_656 ?
O4' O2' S1' O4' 144(3) 2_656 . . . ?
O3' O2' S1' O4' -20(3) 2_656 . . . ?
O4' O2' S1' O3' 19(3) 2_656 . . . ?
O3' O2' S1' O3' -145(3) 2_656 . . . ?
O4' O2' S1' O3' 164(3) 2_656 . . 2_656 ?
O4' O2' S1' C58' -98.1(18) 2_656 . . . ?
O3' O2' S1' C58' 97.9(17) 2_656 . . . ?
O2' O4' S1' O2' -140(3) 2_656 . . . ?
O3' O4' S1' O2' 20(3) 2_656 . . . ?
O3' O4' S1' O2' 159(3) 2_656 . . 2_656 ?
O2' O4' S1' O4' -78.9(18) 2_656 . . 2_656 ?
O3' O4' S1' O4' 80.5(17) 2_656 . . 2_656 ?
O2' O4' S1' O3' -14(3) 2_656 . . . ?
O3' O4' S1' O3' 145(3) 2_656 . . . ?
O2' O4' S1' O3' -159(3) 2_656 . . 2_656 ?
O2' O4' S1' C58' 101.1(18) 2_656 . . . ?
O3' O4' S1' C58' -99.5(17) 2_656 . . . ?
O2' O3' S1' O2' 140(3) 2_656 . . . ?
O4' O3' S1' O2' -18(3) 2_656 . . . ?
O4' O3' S1' O2' -158(3) 2_656 . . 2_656 ?
O2' O3' S1' O4' 158(3) 2_656 . . 2_656 ?
O2' O3' S1' O4' 14(3) 2_656 . . . ?
O4' O3' S1' O4' -144(3) 2_656 . . . ?
O2' O3' S1' O3' 78.4(18) 2_656 . . 2_656 ?
O4' O3' S1' O3' -79.7(17) 2_656 . . 2_656 ?
O2' O3' S1' C58' -101.6(18) 2_656 . . . ?
O4' O3' S1' C58' 100.3(17) 2_656 . . . ?
F5' O5' S2' O6' -173(10) 7 . . . ?
C59' O5' S2' O6' 56(4) 7 . . . ?
F6' O5' S2' O6' 20(3) 7 . . . ?
F5' O5' S2' O7' -48(11) 7 . . . ?
C59' O5' S2' O7' -178(3) 7 . . . ?
F6' O5' S2' O7' 146(2) 7 . . . ?
F5' O5' S2' C59' 69(10) 7 . . . ?
C59' O5' S2' C59' -61(4) 7 . . . ?
F6' O5' S2' C59' -97.2(18) 7 . . . ?
C5 N1 C1 C2 0.4(9) . . . . ?
Cu1 N1 C1 C2 174.8(5) . . . . ?
N1 C1 C2 C3 -0.6(11) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 C11 177.8(6) . . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Cu1 N1 C5 C4 -175.8(4) . . . . ?
C1 N1 C5 C6 177.6(5) . . . . ?
Cu1 N1 C5 C6 2.4(6) . . . . ?
C3 C4 C5 N1 0.8(9) . . . . ?
C11 C4 C5 N1 -178.0(5) . . . . ?
C3 C4 C5 C6 -177.2(5) . . . . ?
C11 C4 C5 C6 4.0(8) . . . . ?
C10 N2 C6 C7 1.6(8) . . . . ?
Cu1 N2 C6 C7 175.1(4) . . . . ?
C10 N2 C6 C5 -177.1(5) . . . . ?
Cu1 N2 C6 C5 -3.6(6) . . . . ?
N1 C5 C6 N2 0.9(7) . . . . ?
C4 C5 C6 N2 179.1(5) . . . . ?
N1 C5 C6 C7 -177.9(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
N2 C6 C7 C8 -1.4(8) . . . . ?
C5 C6 C7 C8 177.3(5) . . . . ?
N2 C6 C7 C12 177.2(5) . . . . ?
C5 C6 C7 C12 -4.1(8) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C12 C7 C8 C9 -179.1(6) . . . . ?
C7 C8 C9 C10 2.0(10) . . . . ?
C6 N2 C10 C9 0.1(9) . . . . ?
Cu1 N2 C10 C9 -172.3(5) . . . . ?
C8 C9 C10 N2 -1.9(11) . . . . ?
C14 N3 C11 C12 -0.2(8) . . . . ?
C14 N3 C11 C4 -179.0(5) . . . . ?
C5 C4 C11 N3 174.4(5) . . . . ?
C3 C4 C11 N3 -4.4(9) . . . . ?
C5 C4 C11 C12 -4.4(8) . . . . ?
C3 C4 C11 C12 176.8(6) . . . . ?
C13 N4 C12 C11 -0.1(8) . . . . ?
C13 N4 C12 C7 178.9(5) . . . . ?
N3 C11 C12 N4 0.8(8) . . . . ?
C4 C11 C12 N4 179.6(5) . . . . ?
N3 C11 C12 C7 -178.1(5) . . . . ?
C4 C11 C12 C7 0.7(8) . . . . ?
C6 C7 C12 N4 -175.3(5) . . . . ?
C8 C7 C12 N4 3.2(8) . . . . ?
C6 C7 C12 C11 3.6(8) . . . . ?
C8 C7 C12 C11 -177.9(5) . . . . ?
C12 N4 C13 C14 -1.1(8) . . . . ?
C12 N4 C13 C18 -179.2(6) . . . . ?
C11 N3 C14 C13 -0.9(8) . . . . ?
C11 N3 C14 C15 177.4(5) . . . . ?
N4 C13 C14 N3 1.7(9) . . . . ?
C18 C13 C14 N3 179.7(6) . . . . ?
N4 C13 C14 C15 -176.6(6) . . . . ?
C18 C13 C14 C15 1.4(9) . . . . ?
N3 C14 C15 C16 179.1(6) . . . . ?
C13 C14 C15 C16 -2.6(10) . . . . ?
C14 C15 C16 C17 1.3(12) . . . . ?
C15 C16 C17 C18 1.2(13) . . . . ?
C16 C17 C18 C13 -2.4(12) . . . . ?
N4 C13 C18 C17 179.2(7) . . . . ?
C14 C13 C18 C17 1.0(11) . . . . ?
C34 P1 C19 C20 -106.9(5) . . . . ?
C40 P1 C19 C20 142.3(4) . . . . ?
Cu1 P1 C19 C20 28.2(5) . . . . ?
C34 P1 C19 C24 76.2(5) . . . . ?
C40 P1 C19 C24 -34.6(5) . . . . ?
Cu1 P1 C19 C24 -148.7(4) . . . . ?
C26 O1 C20 C21 38.0(6) . . . . ?
C26 O1 C20 C19 -142.7(5) . . . . ?
C24 C19 C20 C21 5.7(8) . . . . ?
P1 C19 C20 C21 -171.3(4) . . . . ?
C24 C19 C20 O1 -173.5(5) . . . . ?
P1 C19 C20 O1 9.5(7) . . . . ?
O1 C20 C21 C22 175.5(5) . . . . ?
C19 C20 C21 C22 -3.6(8) . . . . ?
O1 C20 C21 C31 -2.5(7) . . . . ?
C19 C20 C21 C31 178.3(5) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C31 C21 C22 C23 178.0(6) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C22 C23 C24 C19 1.0(9) . . . . ?
C20 C19 C24 C23 -4.2(8) . . . . ?
P1 C19 C24 C23 172.8(5) . . . . ?
C46 P2 C25 C30 -103.4(5) . . . . ?
C52 P2 C25 C30 3.9(6) . . . . ?
Cu1 P2 C25 C30 129.6(5) . . . . ?
C46 P2 C25 C26 78.6(5) . . . . ?
C52 P2 C25 C26 -174.1(4) . . . . ?
Cu1 P2 C25 C26 -48.3(5) . . . . ?
C20 O1 C26 C27 -33.4(7) . . . . ?
C20 O1 C26 C25 146.2(5) . . . . ?
C30 C25 C26 O1 -178.8(5) . . . . ?
P2 C25 C26 O1 -0.7(7) . . . . ?
C30 C25 C26 C27 0.8(8) . . . . ?
P2 C25 C26 C27 178.9(4) . . . . ?
O1 C26 C27 C28 178.2(5) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
O1 C26 C27 C31 -6.4(8) . . . . ?
C25 C26 C27 C31 174.1(5) . . . . ?
C26 C27 C28 C29 1.4(9) . . . . ?
C31 C27 C28 C29 -173.6(6) . . . . ?
C27 C28 C29 C30 -0.9(11) . . . . ?
C26 C25 C30 C29 -0.2(9) . . . . ?
P2 C25 C30 C29 -178.2(5) . . . . ?
C28 C29 C30 C25 0.3(10) . . . . ?
C20 C21 C31 C27 -33.8(7) . . . . ?
C22 C21 C31 C27 148.3(5) . . . . ?
C20 C21 C31 C33 82.3(6) . . . . ?
C22 C21 C31 C33 -95.6(7) . . . . ?
C20 C21 C31 C32 -156.7(5) . . . . ?
C22 C21 C31 C32 25.4(8) . . . . ?
C28 C27 C31 C21 -147.2(6) . . . . ?
C26 C27 C31 C21 37.8(7) . . . . ?
C28 C27 C31 C33 96.2(7) . . . . ?
C26 C27 C31 C33 -78.8(6) . . . . ?
C28 C27 C31 C32 -23.8(9) . . . . ?
C26 C27 C31 C32 161.2(5) . . . . ?
C40 P1 C34 C35 35.1(6) . . . . ?
C19 P1 C34 C35 -74.2(6) . . . . ?
Cu1 P1 C34 C35 151.5(5) . . . . ?
C40 P1 C34 C39 -146.2(5) . . . . ?
C19 P1 C34 C39 104.6(5) . . . . ?
Cu1 P1 C34 C39 -29.7(6) . . . . ?
C39 C34 C35 C36 1.0(10) . . . . ?
P1 C34 C35 C36 179.7(6) . . . . ?
C34 C35 C36 C37 -1.3(12) . . . . ?
C35 C36 C37 C38 0.6(14) . . . . ?
C36 C37 C38 C39 0.4(14) . . . . ?
C37 C38 C39 C34 -0.7(12) . . . . ?
C35 C34 C39 C38 0.0(10) . . . . ?
P1 C34 C39 C38 -178.8(6) . . . . ?
C34 P1 C40 C41 -149.8(5) . . . . ?
C19 P1 C40 C41 -40.7(6) . . . . ?
Cu1 P1 C40 C41 83.5(6) . . . . ?
C34 P1 C40 C45 40.4(6) . . . . ?
C19 P1 C40 C45 149.5(5) . . . . ?
Cu1 P1 C40 C45 -86.3(5) . . . . ?
C45 C40 C41 C42 2.8(10) . . . . ?
P1 C40 C41 C42 -167.2(6) . . . . ?
C40 C41 C42 C43 -0.9(12) . . . . ?
C41 C42 C43 C44 0.8(14) . . . . ?
C42 C43 C44 C45 -2.5(15) . . . . ?
C43 C44 C45 C40 4.4(12) . . . . ?
C41 C40 C45 C44 -4.6(11) . . . . ?
P1 C40 C45 C44 165.5(6) . . . . ?
C25 P2 C46 C47 9.6(6) . . . . ?
C52 P2 C46 C47 -97.4(5) . . . . ?
Cu1 P2 C46 C47 133.4(5) . . . . ?
C25 P2 C46 C51 -172.0(5) . . . . ?
C52 P2 C46 C51 81.0(5) . . . . ?
Cu1 P2 C46 C51 -48.2(5) . . . . ?
C51 C46 C47 C48 0.0(9) . . . . ?
P2 C46 C47 C48 178.5(5) . . . . ?
C46 C47 C48 C49 -1.0(11) . . . . ?
C47 C48 C49 C50 2.9(13) . . . . ?
C48 C49 C50 C51 -3.7(13) . . . . ?
C49 C50 C51 C46 2.8(12) . . . . ?
C47 C46 C51 C50 -0.9(10) . . . . ?
P2 C46 C51 C50 -179.5(6) . . . . ?
C46 P2 C52 C57 -178.4(5) . . . . ?
C25 P2 C52 C57 74.8(5) . . . . ?
Cu1 P2 C52 C57 -48.5(5) . . . . ?
C46 P2 C52 C53 -3.1(6) . . . . ?
C25 P2 C52 C53 -110.0(6) . . . . ?
Cu1 P2 C52 C53 126.8(5) . . . . ?
C57 C52 C53 C54 -2.7(11) . . . . ?
P2 C52 C53 C54 -178.0(7) . . . . ?
C52 C53 C54 C55 3.5(14) . . . . ?
C53 C54 C55 C56 -2.7(15) . . . . ?
C54 C55 C56 C57 1.2(13) . . . . ?
C53 C52 C57 C56 1.1(10) . . . . ?
P2 C52 C57 C56 176.7(5) . . . . ?
C55 C56 C57 C52 -0.4(11) . . . . ?
O2 F2 C58 S1 31.6(17) 2_656 . . 2_656 ?
O3 F2 C58 S1 -177(3) 2_656 . . 2_656 ?
O2 F2 C58 O3 -152(2) 2_656 . . 2_656 ?
S1 F2 C58 O3 177(3) 2_656 . . 2_656 ?
O2 F2 C58 F1 174.1(17) 2_656 . . . ?
S1 F2 C58 F1 143(3) 2_656 . . . ?
O3 F2 C58 F1 -34.2(19) 2_656 . . . ?
O2 F2 C58 F3 -52.7(15) 2_656 . . . ?
S1 F2 C58 F3 -84.2(19) 2_656 . . . ?
O3 F2 C58 F3 99(3) 2_656 . . . ?
S1 F2 C58 O2 -31.6(17) 2_656 . . 2_656 ?
O3 F2 C58 O2 152(2) 2_656 . . 2_656 ?
O2 F2 C58 S1 64.7(12) 2_656 . . . ?
S1 F2 C58 S1 33.2(13) 2_656 . . . ?
O3 F2 C58 S1 -144(2) 2_656 . . . ?
O2 F2 C58 O4 -2(2) 2_656 . . 2_656 ?
S1 F2 C58 O4 -33.6(18) 2_656 . . 2_656 ?
O3 F2 C58 O4 150(4) 2_656 . . 2_656 ?
O3 F1 C58 S1 -170(5) 2_656 . . 2_656 ?
S1 F1 C58 O3 170(5) 2_656 . . 2_656 ?
O3 F1 C58 F2 63(3) 2_656 . . . ?
S1 F1 C58 F2 -128(3) 2_656 . . . ?
O3 F1 C58 F3 -70(3) 2_656 . . . ?
S1 F1 C58 F3 99(3) 2_656 . . . ?
O3 F1 C58 O2 88(9) 2_656 . . 2_656 ?
S1 F1 C58 O2 -103(9) 2_656 . . 2_656 ?
O3 F1 C58 S1 174(3) 2_656 . . . ?
S1 F1 C58 S1 -16(2) 2_656 . . . ?
O3 F1 C58 O4 -120(3) 2_656 . . 2_656 ?
S1 F1 C58 O4 50(2) 2_656 . . 2_656 ?
O4 F3 C58 S1 41.3(18) 2_656 . . 2_656 ?
O3 F3 C58 S1 167(3) 2_656 . . 2_656 ?
O4 F3 C58 O3 -126(2) 2_656 . . 2_656 ?
S1 F3 C58 O3 -167(3) 2_656 . . 2_656 ?
O4 F3 C58 F2 134.8(16) 2_656 . . . ?
S1 F3 C58 F2 93(2) 2_656 . . . ?
O3 F3 C58 F2 -100(2) 2_656 . . . ?
O4 F3 C58 F1 -89.1(17) 2_656 . . . ?
S1 F3 C58 F1 -130(2) 2_656 . . . ?
O3 F3 C58 F1 36.5(18) 2_656 . . . ?
O4 F3 C58 O2 95.1(12) 2_656 . . 2_656 ?
S1 F3 C58 O2 53.7(16) 2_656 . . 2_656 ?
O3 F3 C58 O2 -139(2) 2_656 . . 2_656 ?
O4 F3 C58 S1 20.4(12) 2_656 . . . ?
S1 F3 C58 S1 -20.9(16) 2_656 . . . ?
O3 F3 C58 S1 146(2) 2_656 . . . ?
S1 F3 C58 O4 -41.3(18) 2_656 . . 2_656 ?
O3 F3 C58 O4 126(2) 2_656 . . 2_656 ?
C58 S1 C58 S1 145(5) 2_656 . . 2_656 ?
F3 S1 C58 S1 35(4) 2_656 . . 2_656 ?
O2 S1 C58 S1 -90(3) . . . 2_656 ?
O3 S1 C58 S1 137(3) . . . 2_656 ?
O4 S1 C58 S1 25(3) . . . 2_656 ?
F2 S1 C58 S1 -149(3) 2_656 . . 2_656 ?
F1 S1 C58 S1 124(3) 2_656 . . 2_656 ?
O4 S1 C58 S1 -56(3) 2_656 . . 2_656 ?
C58 S1 C58 O3 -52(3) 2_656 . . 2_656 ?
S1 S1 C58 O3 163(6) 2_656 . . 2_656 ?
F3 S1 C58 O3 -162(3) 2_656 . . 2_656 ?
O2 S1 C58 O3 73(4) . . . 2_656 ?
O3 S1 C58 O3 -60(4) . . . 2_656 ?
O4 S1 C58 O3 -172(4) . . . 2_656 ?
F2 S1 C58 O3 14(3) 2_656 . . 2_656 ?
F1 S1 C58 O3 -73(3) 2_656 . . 2_656 ?
O4 S1 C58 O3 107(3) 2_656 . . 2_656 ?
C58 S1 C58 F2 66(2) 2_656 . . . ?
S1 S1 C58 F2 -80(3) 2_656 . . . ?
F3 S1 C58 F2 -44(3) 2_656 . . . ?
O2 S1 C58 F2 -169.8(13) . . . . ?
O3 S1 C58 F2 57.9(14) . . . . ?
O4 S1 C58 F2 -54.9(12) . . . . ?
F2 S1 C58 F2 131.7(13) 2_656 . . . ?
F1 S1 C58 F2 44.0(13) 2_656 . . . ?
O4 S1 C58 F2 -136.0(12) 2_656 . . . ?
C58 S1 C58 F1 -57(2) 2_656 . . . ?
S1 S1 C58 F1 158(3) 2_656 . . . ?
F3 S1 C58 F1 -167(2) 2_656 . . . ?
O2 S1 C58 F1 67.4(13) . . . . ?
O3 S1 C58 F1 -64.8(13) . . . . ?
O4 S1 C58 F1 -177.6(12) . . . . ?
F2 S1 C58 F1 9.0(13) 2_656 . . . ?
F1 S1 C58 F1 -78.7(14) 2_656 . . . ?
O4 S1 C58 F1 101.3(12) 2_656 . . . ?
C58 S1 C58 F3 -175(3) 2_656 . . . ?
S1 S1 C58 F3 40(3) 2_656 . . . ?
F3 S1 C58 F3 75(3) 2_656 . . . ?
O2 S1 C58 F3 -50.6(13) . . . . ?
O3 S1 C58 F3 177.1(12) . . . . ?
O4 S1 C58 F3 64.4(12) . . . . ?
F2 S1 C58 F3 -109.0(13) 2_656 . . . ?
F1 S1 C58 F3 163.3(13) 2_656 . . . ?
O4 S1 C58 F3 -16.7(10) 2_656 . . . ?
C58 S1 C58 O2 112(2) 2_656 . . 2_656 ?
S1 S1 C58 O2 -33(3) 2_656 . . 2_656 ?
F3 S1 C58 O2 2(3) 2_656 . . 2_656 ?
O2 S1 C58 O2 -123.7(15) . . . 2_656 ?
O3 S1 C58 O2 104.1(13) . . . 2_656 ?
O4 S1 C58 O2 -8.7(12) . . . 2_656 ?
F2 S1 C58 O2 177.9(11) 2_656 . . 2_656 ?
F1 S1 C58 O2 90.2(12) 2_656 . . 2_656 ?
O4 S1 C58 O2 -89.8(9) 2_656 . . 2_656 ?
C58 S1 C58 O4 -158(2) 2_656 . . 2_656 ?
S1 S1 C58 O4 56(3) 2_656 . . 2_656 ?
F3 S1 C58 O4 92(2) 2_656 . . 2_656 ?
O2 S1 C58 O4 -33.9(13) . . . 2_656 ?
O3 S1 C58 O4 -166.1(14) . . . 2_656 ?
O4 S1 C58 O4 81.1(14) . . . 2_656 ?
F2 S1 C58 O4 -92.3(12) 2_656 . . 2_656 ?
F1 S1 C58 O4 -180.0(11) 2_656 . . 2_656 ?
O7 F4 C59 F6 176(2) 7 . . . ?
O7 F4 C59 F5 43.1(15) 7 . . . ?
O7 F4 C59 S2 -68.0(15) 7 . . . ?
O7 F5 C59 F6 177(2) 7 . . . ?
O7 F5 C59 F4 -51.2(18) 7 . . . ?
O7 F5 C59 S2 60.3(16) 7 . . . ?
O6 S2 C59 F6 -57.6(17) . . . . ?
O7 S2 C59 F6 178.6(17) . . . . ?
O5 S2 C59 F6 61.1(17) . . . . ?
O7 S2 C59 F6 -171.5(17) 7 . . . ?
O6 S2 C59 F4 -177.4(16) . . . . ?
O7 S2 C59 F4 58.8(17) . . . . ?
O5 S2 C59 F4 -58.7(17) . . . . ?
O7 S2 C59 F4 68.8(15) 7 . . . ?
O6 S2 C59 F5 63.9(17) . . . . ?
O7 S2 C59 F5 -59.9(17) . . . . ?
O5 S2 C59 F5 -177.5(16) . . . . ?
O7 S2 C59 F5 -50.0(14) 7 . . . ?
O6 S2 C59 O7 113.9(19) . . . 7 ?
O7 S2 C59 O7 -10(2) . . . 7 ?
O5 S2 C59 O7 -127(2) . . . 7 ?
F2' F3' C58' F3' -79.8(19) 2_656 . . 2_656 ?
F1' F3' C58' F3' 82.1(17) 2_656 . . 2_656 ?
F2' F3' C58' F2' -139(3) 2_656 . . . ?
F1' F3' C58' F2' 23(3) 2_656 . . . ?
F1' F3' C58' F2' 162(3) 2_656 . . 2_656 ?
F2' F3' C58' F1' -162(3) 2_656 . . 2_656 ?
F2' F3' C58' F1' -16(3) 2_656 . . . ?
F1' F3' C58' F1' 146(3) 2_656 . . . ?
F2' F3' C58' S1' 100.3(19) 2_656 . . . ?
F1' F3' C58' S1' -97.9(17) 2_656 . . . ?
F3' F2' C58' F3' 140(3) 2_656 . . . ?
F1' F2' C58' F3' -22(3) 2_656 . . . ?
F1' F2' C58' F3' -162(3) 2_656 . . 2_656 ?
F3' F2' C58' F2' 80.3(19) 2_656 . . 2_656 ?
F1' F2' C58' F2' -82.0(17) 2_656 . . 2_656 ?
F3' F2' C58' F1' 162(3) 2_656 . . 2_656 ?
F3' F2' C58' F1' 16(3) 2_656 . . . ?
F1' F2' C58' F1' -146(3) 2_656 . . . ?
F3' F2' C58' S1' -99.7(19) 2_656 . . . ?
F1' F2' C58' S1' 98.0(17) 2_656 . . . ?
F3' F1' C58' F3' -140(3) 2_656 . . . ?
F2' F1' C58' F3' 15(3) 2_656 . . . ?
F2' F1' C58' F3' 155(3) 2_656 . . 2_656 ?
F3' F1' C58' F2' -16(3) 2_656 . . . ?
F2' F1' C58' F2' 140(3) 2_656 . . . ?
F3' F1' C58' F2' -155(3) 2_656 . . 2_656 ?
F3' F1' C58' F1' -77.9(18) 2_656 . . 2_656 ?
F2' F1' C58' F1' 77.4(17) 2_656 . . 2_656 ?
F3' F1' C58' S1' 102.1(18) 2_656 . . . ?
F2' F1' C58' S1' -102.6(17) 2_656 . . . ?
O2' S1' C58' F3' -50(6) . . . . ?
O2' S1' C58' F3' 130(6) 2_656 . . . ?
O4' S1' C58' F3' -108(6) 2_656 . . . ?
O4' S1' C58' F3' 72(6) . . . . ?
O3' S1' C58' F3' -170(6) . . . . ?
O3' S1' C58' F3' 10(6) 2_656 . . . ?
O2' S1' C58' F3' 130(6) . . . 2_656 ?
O2' S1' C58' F3' -50(6) 2_656 . . 2_656 ?
O4' S1' C58' F3' 72(6) 2_656 . . 2_656 ?
O4' S1' C58' F3' -108(6) . . . 2_656 ?
O3' S1' C58' F3' 10(6) . . . 2_656 ?
O3' S1' C58' F3' -170(6) 2_656 . . 2_656 ?
O2' S1' C58' F2' -173(6) . . . . ?
O2' S1' C58' F2' 7(6) 2_656 . . . ?
O4' S1' C58' F2' 129(6) 2_656 . . . ?
O4' S1' C58' F2' -51(6) . . . . ?
O3' S1' C58' F2' 67(6) . . . . ?
O3' S1' C58' F2' -113(6) 2_656 . . . ?
O2' S1' C58' F2' 7(6) . . . 2_656 ?
O2' S1' C58' F2' -173(6) 2_656 . . 2_656 ?
O4' S1' C58' F2' -51(6) 2_656 . . 2_656 ?
O4' S1' C58' F2' 129(6) . . . 2_656 ?
O3' S1' C58' F2' -113(6) . . . 2_656 ?
O3' S1' C58' F2' 67(6) 2_656 . . 2_656 ?
O2' S1' C58' F1' -111(6) . . . 2_656 ?
O2' S1' C58' F1' 69(6) 2_656 . . 2_656 ?
O4' S1' C58' F1' -169(6) 2_656 . . 2_656 ?
O4' S1' C58' F1' 11(6) . . . 2_656 ?
O3' S1' C58' F1' 129(6) . . . 2_656 ?
O3' S1' C58' F1' -51(6) 2_656 . . 2_656 ?
O2' S1' C58' F1' 69(6) . . . . ?
O2' S1' C58' F1' -111(6) 2_656 . . . ?
O4' S1' C58' F1' 11(6) 2_656 . . . ?
O4' S1' C58' F1' -169(6) . . . . ?
O3' S1' C58' F1' -51(6) . . . . ?
O3' S1' C58' F1' 129(6) 2_656 . . . ?
O5' F5' C59' F4' 157(3) 7 . . . ?
O5' F5' C59' F6' 34(2) 7 . . . ?
O5' F5' C59' S2' -84(2) 7 . . . ?
O5' F6' C59' F4' -152(2) 7 . . . ?
O5' F6' C59' F5' -29(2) 7 . . . ?
O5' F6' C59' S2' 87.5(19) 7 . . . ?
O5' S2' C59' F4' -154(2) . . . . ?
O6' S2' C59' F4' 85(2) . . . . ?
O7' S2' C59' F4' -34(2) . . . . ?
O5' S2' C59' F5' 86(2) . . . . ?
O6' S2' C59' F5' -35(2) . . . . ?
O7' S2' C59' F5' -154(2) . . . . ?
O5' S2' C59' F6' -34(2) . . . . ?
O6' S2' C59' F6' -155(2) . . . . ?
O7' S2' C59' F6' 86(2) . . . . ?
O5' S2' C59' O5' 34(2) . . . 7 ?
O6' S2' C59' O5' -87(2) . . . 7 ?
O7' S2' C59' O5' 154(2) . . . 7 ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_exp_3956
_database_code_depnum_ccdc_archive 'CCDC 1912914'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_audit_creation_date             2018-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H36 Cu N4 O P2, C F3 O3 S, C H4 O, C O'
_chemical_formula_sum            'C53 H36 Cu F3 N4 O6 P2 S'
_chemical_formula_weight         1039.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6980(7)
_cell_length_b                   12.5061(5)
_cell_length_c                   19.6636(10)
_cell_angle_alpha                83.046(4)
_cell_angle_beta                 77.092(5)
_cell_angle_gamma                70.657(5)
_cell_volume                     2416.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    104.2
_cell_measurement_theta_max      29.4259
_cell_measurement_theta_min      3.1441
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_temperature      104.2
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   31.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -89.0000 -165.0000 83
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0701387000
_diffrn_orient_matrix_UB_12      0.0073432000
_diffrn_orient_matrix_UB_13      0.0103748000
_diffrn_orient_matrix_UB_21      0.0006132000
_diffrn_orient_matrix_UB_22      -0.0209422000
_diffrn_orient_matrix_UB_23      -0.0320584000
_diffrn_orient_matrix_UB_31      0.0147914000
_diffrn_orient_matrix_UB_32      -0.0559364000
_diffrn_orient_matrix_UB_33      0.0154057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8014
_reflns_number_total             9498
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.708
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0855P)²+5.6155P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C28(H28), C44(H44), C35(H35), C34(H34), C29(H29), C50(H50),
 C37(H37), C1(H1), C19(H19), C18(H18), C10(H10), C17(H17), C8(H8), C16(H16),
 C22(H22), C41(H41), C36(H36), C20(H20), C3(H3), C43(H43), C31(H31), C26(H26),
 C42(H42), C40(H40), C46(H46), C25(H25), C2(H2), C24(H24), C48(H48), C14(H14),
 C49(H49), C9(H9), C13(H13), C47(H47), C23(H23)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48010(4) 0.69482(3) 0.25324(2) 0.01530(13) Uani 1 1 d . . . . .
P2 P 0.63444(8) 0.78542(7) 0.23575(4) 0.01424(19) Uani 1 1 d . . . . .
P1 P 0.47073(8) 0.62150(7) 0.15533(4) 0.01395(19) Uani 1 1 d . . . . .
O1 O 0.7480(2) 0.55967(19) 0.16631(12) 0.0162(5) Uani 1 1 d . . . . .
N1 N 0.2941(3) 0.7434(2) 0.31938(14) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.5117(3) 0.5626(2) 0.32994(16) 0.0205(6) Uani 1 1 d . . . . .
C39 C 0.6311(4) 0.8832(3) 0.15919(18) 0.0175(7) Uani 1 1 d . . . . .
C38 C 0.8095(3) 0.6897(3) 0.22406(17) 0.0151(7) Uani 1 1 d . . . . .
C30 C 0.8280(4) 0.6527(3) -0.01949(19) 0.0217(8) Uani 1 1 d . . . . .
H30 H 0.9006 0.6616 -0.0533 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8444(3) 0.5847(3) 0.19392(17) 0.0165(7) Uani 1 1 d . . . . .
C15 C 0.3232(3) 0.6768(3) 0.11418(18) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.3999(4) 0.5701(3) 0.38027(19) 0.0228(8) Uani 1 1 d . . . . .
C21 C 0.4911(4) 0.4700(3) 0.16918(19) 0.0183(7) Uani 1 1 d . . . . .
C28 C 0.5929(4) 0.6674(3) 0.01430(18) 0.0177(7) Uani 1 1 d . . . . .
H28 H 0.5084 0.6855 0.0027 0.021 Uiso 1 1 calc R . . . .
C27 C 0.6084(3) 0.6288(3) 0.08289(18) 0.0150(7) Uani 1 1 d . . . . .
C44 C 0.5040(4) 0.9510(3) 0.14652(19) 0.0211(7) Uani 1 1 d . . . . .
H44 H 0.4260 0.9436 0.1762 0.025 Uiso 1 1 calc R . . . .
C45 C 0.6325(3) 0.8699(3) 0.30596(19) 0.0192(7) Uani 1 1 d . . . . .
C32 C 0.7376(3) 0.6018(3) 0.09804(17) 0.0159(7) Uani 1 1 d . . . . .
C35 C 1.0669(4) 0.5265(3) 0.21815(19) 0.0217(7) Uani 1 1 d . . . . .
H35 H 1.1510 0.4719 0.2176 0.026 Uiso 1 1 calc R . . . .
C34 C 0.9685(4) 0.5029(3) 0.19262(19) 0.0199(7) Uani 1 1 d . . . . .
H34 H 0.9860 0.4327 0.1748 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3952(5) 0.4874(4) 0.4351(2) 0.0306(9) Uani 1 1 d . . . . .
C29 C 0.7023(4) 0.6792(3) -0.03686(19) 0.0207(7) Uani 1 1 d . . . . .
H29 H 0.6907 0.7046 -0.0822 0.025 Uiso 1 1 calc R . . . .
C50 C 0.6668(4) 0.9697(3) 0.2937(2) 0.0246(8) Uani 1 1 d . . . . .
H50 H 0.6859 0.9992 0.2483 0.030 Uiso 1 1 calc R . . . .
C37 C 0.9114(4) 0.7117(3) 0.24824(18) 0.0178(7) Uani 1 1 d . . . . .
H37 H 0.8935 0.7811 0.2672 0.021 Uiso 1 1 calc R . . . .
C1 C 0.1849(4) 0.8317(3) 0.3117(2) 0.0234(8) Uani 1 1 d . . . . .
H1 H 0.1928 0.8850 0.2750 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1385(4) 0.8373(3) 0.08589(19) 0.0230(8) Uani 1 1 d . . . . .
H19 H 0.0879 0.9135 0.0900 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2810(4) 0.6674(3) 0.37397(18) 0.0210(7) Uani 1 1 d . . . . .
C18 C 0.1056(4) 0.7705(3) 0.04625(19) 0.0255(8) Uani 1 1 d . . . . .
H18 H 0.0338 0.8021 0.0231 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6200(4) 0.4718(3) 0.3324(2) 0.0288(9) Uani 1 1 d . . . . .
H10 H 0.6964 0.4653 0.2975 0.035 Uiso 1 1 calc R . . . .
C17 C 0.1797(4) 0.6559(3) 0.04075(19) 0.0234(8) Uani 1 1 d . . . . .
H17 H 0.1573 0.6108 0.0142 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5117(5) 0.3942(4) 0.4368(2) 0.0407(11) Uani 1 1 d . . . . .
H8 H 0.5133 0.3384 0.4727 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2876(3) 0.6093(3) 0.07530(18) 0.0193(7) Uani 1 1 d . . . . .
H16 H 0.3362 0.5325 0.0724 0.023 Uiso 1 1 calc R . . . .
C4 C 0.1585(4) 0.6790(3) 0.4220(2) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.2702(5) 0.5034(4) 0.4866(2) 0.0382(11) Uani 1 1 d . . . . .
C22 C 0.4105(4) 0.4353(3) 0.2284(2) 0.0257(8) Uani 1 1 d . . . . .
H22 H 0.3521 0.4886 0.2597 0.031 Uiso 1 1 calc R . . . .
C41 C 0.7358(4) 0.9704(3) 0.0561(2) 0.0314(9) Uani 1 1 d . . . . .
H41 H 0.8133 0.9762 0.0253 0.038 Uiso 1 1 calc R . . . .
C36 C 1.0396(4) 0.6319(3) 0.24449(18) 0.0198(7) Uani 1 1 d . . . . .
H36 H 1.1067 0.6492 0.2596 0.024 Uiso 1 1 calc R . . . .
C20 C 0.2471(3) 0.7909(3) 0.11981(18) 0.0189(7) Uani 1 1 d . . . . .
H20 H 0.2690 0.8364 0.1464 0.023 Uiso 1 1 calc R . . . .
C3 C 0.0459(4) 0.7712(4) 0.4117(2) 0.0305(9) Uani 1 1 d . . . . .
H3 H -0.0369 0.7806 0.4419 0.037 Uiso 1 1 calc R . . . .
C43 C 0.4942(4) 1.0286(3) 0.0901(2) 0.0279(9) Uani 1 1 d . . . . .
H43 H 0.4096 1.0748 0.0828 0.033 Uiso 1 1 calc R . . . .
N3 N 0.0386(5) 0.6127(4) 0.5291(2) 0.0504(11) Uani 1 1 d . . . . .
C31 C 0.8471(4) 0.6130(3) 0.04790(19) 0.0192(7) Uani 1 1 d . . . . .
H31 H 0.9321 0.5943 0.0591 0.023 Uiso 1 1 calc R . . . .
C26 C 0.5813(4) 0.3889(3) 0.1243(2) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.6366 0.4102 0.0852 0.031 Uiso 1 1 calc R . . . .
C42 C 0.6093(5) 1.0383(3) 0.0445(2) 0.0293(9) Uani 1 1 d . . . . .
H42 H 0.6021 1.0899 0.0062 0.035 Uiso 1 1 calc R . . . .
C40 C 0.7464(4) 0.8943(3) 0.1134(2) 0.0241(8) Uani 1 1 d . . . . .
H40 H 0.8313 0.8501 0.1213 0.029 Uiso 1 1 calc R . . . .
C46 C 0.6022(4) 0.8278(4) 0.3740(2) 0.0300(9) Uani 1 1 d . . . . .
H46 H 0.5762 0.7627 0.3824 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5883(5) 0.2755(3) 0.1382(3) 0.0383(11) Uani 1 1 d . . . . .
H25 H 0.6495 0.2211 0.1084 0.046 Uiso 1 1 calc R . . . .
C2 C 0.0587(4) 0.8476(3) 0.3567(2) 0.0283(9) Uani 1 1 d . . . . .
H2 H -0.0153 0.9093 0.3491 0.034 Uiso 1 1 calc R . . . .
C12 C 0.1553(5) 0.5962(4) 0.4807(2) 0.0362(10) Uani 1 1 d . . . . .
C24 C 0.5065(5) 0.2427(3) 0.1952(3) 0.0402(12) Uani 1 1 d . . . . .
H24 H 0.5111 0.1668 0.2034 0.048 Uiso 1 1 calc R . . . .
C48 C 0.6452(5) 0.9812(4) 0.4168(2) 0.0395(11) Uani 1 1 d . . . . .
H48 H 0.6500 1.0182 0.4540 0.047 Uiso 1 1 calc R . . . .
N4 N 0.2699(5) 0.4246(4) 0.5413(2) 0.0543(12) Uani 1 1 d . . . . .
C14 C 0.1555(7) 0.4432(6) 0.5874(3) 0.0642(18) Uani 1 1 d . . . . .
H14 H 0.1505 0.3918 0.6255 0.077 Uiso 1 1 calc R . . . .
C49 C 0.6725(4) 1.0253(3) 0.3499(2) 0.0341(10) Uani 1 1 d . . . . .
H49 H 0.6949 1.0922 0.3420 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6236(5) 0.3862(4) 0.3850(2) 0.0396(11) Uani 1 1 d . . . . .
H9 H 0.7011 0.3240 0.3849 0.047 Uiso 1 1 calc R . . . .
C13 C 0.0429(7) 0.5356(6) 0.5817(3) 0.0620(17) Uani 1 1 d . . . . .
H13 H -0.0340 0.5440 0.6165 0.074 Uiso 1 1 calc R . . . .
C47 C 0.6105(5) 0.8822(4) 0.4298(2) 0.0409(11) Uani 1 1 d . . . . .
H47 H 0.5929 0.8524 0.4753 0.049 Uiso 1 1 calc R . . . .
C23 C 0.4171(5) 0.3226(4) 0.2407(3) 0.0369(11) Uani 1 1 d . . . . .
H23 H 0.3616 0.3005 0.2795 0.044 Uiso 1 1 calc R . . . .
S1 S 0.09038(11) 0.13913(8) 0.21880(6) 0.0351(3) Uani 1 1 d . . . . .
F2 F -0.1226(3) 0.0977(3) 0.1988(2) 0.0631(9) Uani 1 1 d . . . . .
F3 F -0.1626(3) 0.2648(3) 0.22949(19) 0.0629(9) Uani 1 1 d . . . . .
O4 O 0.1691(3) 0.0433(3) 0.1786(2) 0.0551(10) Uani 1 1 d . . . . .
F1 F -0.0632(3) 0.2212(3) 0.12563(16) 0.0708(11) Uani 1 1 d . . . . .
O2 O 0.0531(4) 0.1097(3) 0.29286(19) 0.0606(10) Uani 1 1 d . . . . .
O3 O 0.1339(3) 0.2372(2) 0.20222(19) 0.0425(8) Uani 1 1 d . . . . .
C51 C -0.0729(4) 0.1823(4) 0.1914(2) 0.0358(10) Uani 1 1 d . . . . .
O5 O 0.2674(4) 0.8424(3) 0.4925(2) 0.0612(10) Uani 1 1 d . . . . .
H5 H 0.2698 0.8908 0.4606 0.092 Uiso 1 1 calc GR . . . .
O6 O 0.2220(6) 1.0291(4) 0.3951(2) 0.0799(14) Uani 1 1 d . . . . .
C52 C 0.1369(6) 0.8791(5) 0.5417(3) 0.0578(14) Uani 1 1 d . . . . .
H52A H 0.0667 0.8728 0.5208 0.087 Uiso 1 1 calc GR . . . .
H52B H 0.1175 0.9566 0.5523 0.087 Uiso 1 1 calc GR . . . .
H52C H 0.1415 0.8318 0.5839 0.087 Uiso 1 1 calc GR . . . .
C53 C 0.2821(6) 1.1013(7) 0.3848(3) 0.0698(19) 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
Cu1 P2 2.2405(9) . ?
Cu1 P1 2.2654(9) . ?
Cu1 N1 2.062(3) . ?
Cu1 N2 2.092(3) . ?
P2 C39 1.820(3) . ?
P2 C38 1.839(3) . ?
P2 C45 1.830(4) . ?
P1 C15 1.826(3) . ?
P1 C21 1.827(3) . ?
P1 C27 1.824(3) . ?
O1 C33 1.400(4) . ?
O1 C32 1.396(4) . ?
N1 C1 1.338(5) . ?
N1 C5 1.360(4) . ?
N2 C6 1.356(5) . ?
N2 C10 1.332(5) . ?
C39 C44 1.402(5) . ?
C39 C40 1.393(5) . ?
C38 C33 1.406(5) . ?
C38 C37 1.398(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(5) . ?
C30 C31 1.392(5) . ?
C33 C34 1.379(5) . ?
C15 C16 1.394(5) . ?
C15 C20 1.393(5) . ?
C6 C7 1.405(5) . ?
C6 C5 1.457(5) . ?
C21 C22 1.402(5) . ?
C21 C26 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.403(5) . ?
C28 C29 1.399(5) . ?
C27 C32 1.401(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.381(5) . ?
C45 C50 1.394(5) . ?
C45 C46 1.386(5) . ?
C32 C31 1.388(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.388(5) . ?
C35 C36 1.390(5) . ?
C34 H34 0.9300 . ?
C7 C8 1.400(7) . ?
C7 C11 1.456(6) . ?
C29 H29 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.398(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.396(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.405(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(6) . ?
C19 C20 1.392(5) . ?
C5 C4 1.409(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.394(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(7) . ?
C16 H16 0.9300 . ?
C4 C3 1.398(6) . ?
C4 C12 1.456(6) . ?
C11 C12 1.399(7) . ?
C11 N4 1.368(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(6) . ?
C41 C40 1.383(5) . ?
C36 H36 0.9300 . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.368(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.384(6) . ?
N3 C12 1.362(6) . ?
N3 C13 1.324(7) . ?
C31 H31 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.392(6) . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.393(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.371(7) . ?
C2 H2 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.384(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(7) . ?
C48 C47 1.387(7) . ?
N4 C14 1.319(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(9) . ?
C49 H49 0.9300 . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C47 H47 0.9300 . ?
C23 H23 0.9300 . ?
S1 O4 1.426(3) . ?
S1 O2 1.457(4) . ?
S1 O3 1.429(3) . ?
S1 C51 1.832(5) . ?
F2 C51 1.314(5) . ?
F3 C51 1.325(5) . ?
F1 C51 1.320(5) . ?
O5 H5 0.8200 . ?
O5 C52 1.475(7) . ?
O6 C53 1.246(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
P2 Cu1 P1 113.32(3) . . ?
N1 Cu1 P2 125.34(8) . . ?
N1 Cu1 P1 111.83(8) . . ?
N1 Cu1 N2 80.41(12) . . ?
N2 Cu1 P2 112.66(9) . . ?
N2 Cu1 P1 107.56(9) . . ?
C39 P2 Cu1 114.47(12) . . ?
C39 P2 C38 104.83(15) . . ?
C39 P2 C45 103.89(16) . . ?
C38 P2 Cu1 113.63(11) . . ?
C45 P2 Cu1 117.82(12) . . ?
C45 P2 C38 100.43(16) . . ?
C15 P1 Cu1 121.53(11) . . ?
C15 P1 C21 103.21(15) . . ?
C21 P1 Cu1 111.23(12) . . ?
C27 P1 Cu1 112.73(11) . . ?
C27 P1 C15 102.32(15) . . ?
C27 P1 C21 104.01(16) . . ?
C32 O1 C33 115.8(3) . . ?
C1 N1 Cu1 128.7(2) . . ?
C1 N1 C5 117.7(3) . . ?
C5 N1 Cu1 113.2(2) . . ?
C6 N2 Cu1 112.6(2) . . ?
C10 N2 Cu1 129.1(3) . . ?
C10 N2 C6 118.1(3) . . ?
C44 C39 P2 117.2(3) . . ?
C40 C39 P2 123.9(3) . . ?
C40 C39 C44 118.9(3) . . ?
C33 C38 P2 120.2(3) . . ?
C37 C38 P2 123.2(3) . . ?
C37 C38 C33 116.5(3) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
O1 C33 C38 119.1(3) . . ?
C34 C33 O1 118.1(3) . . ?
C34 C33 C38 122.7(3) . . ?
C16 C15 P1 122.0(3) . . ?
C20 C15 P1 118.9(3) . . ?
C20 C15 C16 119.1(3) . . ?
N2 C6 C7 122.6(4) . . ?
N2 C6 C5 116.7(3) . . ?
C7 C6 C5 120.6(4) . . ?
C22 C21 P1 117.5(3) . . ?
C26 C21 P1 123.5(3) . . ?
C26 C21 C22 119.0(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C28 C27 P1 124.9(3) . . ?
C32 C27 P1 117.4(3) . . ?
C32 C27 C28 117.5(3) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C50 C45 P2 123.0(3) . . ?
C46 C45 P2 117.3(3) . . ?
C46 C45 C50 119.5(3) . . ?
O1 C32 C27 115.0(3) . . ?
C31 C32 O1 122.9(3) . . ?
C31 C32 C27 122.0(3) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C6 C7 C11 118.4(4) . . ?
C8 C7 C6 117.7(4) . . ?
C8 C7 C11 123.9(4) . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C45 C50 H50 120.1 . . ?
C45 C50 C49 119.8(4) . . ?
C49 C50 H50 120.1 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 H37 119.3 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(4) . . ?
C2 C1 H1 118.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
N1 C5 C6 116.9(3) . . ?
N1 C5 C4 122.6(4) . . ?
C4 C5 C6 120.5(3) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.8(4) . . ?
C9 C10 H10 118.6 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C16 C17 H17 120.2 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C5 C4 C12 118.9(4) . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 C12 123.0(4) . . ?
C12 C11 C7 121.3(4) . . ?
N4 C11 C7 117.4(5) . . ?
N4 C11 C12 121.3(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
C13 N3 C12 115.2(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C11 C12 C4 120.2(4) . . ?
N3 C12 C4 118.1(4) . . ?
N3 C12 C11 121.7(4) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C47 120.9(4) . . ?
C47 C48 H48 119.6 . . ?
C14 N4 C11 115.5(5) . . ?
N4 C14 H14 118.5 . . ?
N4 C14 C13 122.9(5) . . ?
C13 C14 H14 118.5 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
N3 C13 C14 123.4(5) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.3(4) . . ?
C48 C47 H47 120.4 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
O4 S1 O2 113.3(2) . . ?
O4 S1 O3 115.5(2) . . ?
O4 S1 C51 103.6(2) . . ?
O2 S1 C51 101.8(2) . . ?
O3 S1 O2 116.2(2) . . ?
O3 S1 C51 103.96(19) . . ?
F2 C51 S1 111.5(3) . . ?
F2 C51 F3 107.3(4) . . ?
F2 C51 F1 108.5(4) . . ?
F3 C51 S1 110.9(3) . . ?
F1 C51 S1 111.6(3) . . ?
F1 C51 F3 106.9(4) . . ?
C52 O5 H5 109.5 . . ?
O5 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
O5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C39 C44 41.7(3) . . . . ?
Cu1 P2 C39 C40 -138.5(3) . . . . ?
Cu1 P2 C38 C33 30.4(3) . . . . ?
Cu1 P2 C38 C37 -145.0(3) . . . . ?
Cu1 P2 C45 C50 -146.4(3) . . . . ?
Cu1 P2 C45 C46 37.2(3) . . . . ?
Cu1 P1 C15 C16 -152.0(2) . . . . ?
Cu1 P1 C15 C20 30.3(3) . . . . ?
Cu1 P1 C21 C22 49.7(3) . . . . ?
Cu1 P1 C21 C26 -130.4(3) . . . . ?
Cu1 P1 C27 C28 -133.0(3) . . . . ?
Cu1 P1 C27 C32 42.0(3) . . . . ?
Cu1 N1 C1 C2 172.0(3) . . . . ?
Cu1 N1 C5 C6 4.2(4) . . . . ?
Cu1 N1 C5 C4 -174.4(3) . . . . ?
Cu1 N2 C6 C7 176.6(3) . . . . ?
Cu1 N2 C6 C5 -1.6(4) . . . . ?
Cu1 N2 C10 C9 -175.7(3) . . . . ?
P2 C39 C44 C43 178.7(3) . . . . ?
P2 C39 C40 C41 179.9(3) . . . . ?
P2 C38 C33 O1 6.7(4) . . . . ?
P2 C38 C33 C34 -170.7(3) . . . . ?
P2 C38 C37 C36 173.6(3) . . . . ?
P2 C45 C50 C49 -175.3(3) . . . . ?
P2 C45 C46 C47 174.3(3) . . . . ?
P1 C15 C16 C17 -175.8(3) . . . . ?
P1 C15 C20 C19 176.5(3) . . . . ?
P1 C21 C22 C23 177.6(3) . . . . ?
P1 C21 C26 C25 -178.8(3) . . . . ?
P1 C27 C32 O1 7.0(4) . . . . ?
P1 C27 C32 C31 -175.0(3) . . . . ?
O1 C33 C34 C35 178.5(3) . . . . ?
O1 C32 C31 C30 178.1(3) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
N1 C5 C4 C3 1.5(5) . . . . ?
N1 C5 C4 C12 -177.4(3) . . . . ?
N2 C6 C7 C8 0.0(6) . . . . ?
N2 C6 C7 C11 179.9(3) . . . . ?
N2 C6 C5 N1 -1.8(5) . . . . ?
N2 C6 C5 C4 176.9(3) . . . . ?
N2 C10 C9 C8 0.0(7) . . . . ?
C39 P2 C38 C33 -95.3(3) . . . . ?
C39 P2 C38 C37 89.3(3) . . . . ?
C39 P2 C45 C50 -18.6(3) . . . . ?
C39 P2 C45 C46 165.0(3) . . . . ?
C39 C44 C43 C42 1.8(6) . . . . ?
C38 P2 C39 C44 166.9(3) . . . . ?
C38 P2 C39 C40 -13.3(3) . . . . ?
C38 P2 C45 C50 89.7(3) . . . . ?
C38 P2 C45 C46 -86.7(3) . . . . ?
C38 C33 C34 C35 -4.0(5) . . . . ?
C38 C37 C36 C35 -1.9(5) . . . . ?
C33 O1 C32 C27 -149.0(3) . . . . ?
C33 O1 C32 C31 32.9(4) . . . . ?
C33 C38 C37 C36 -2.0(5) . . . . ?
C15 P1 C21 C22 -82.1(3) . . . . ?
C15 P1 C21 C26 97.7(3) . . . . ?
C15 P1 C27 C28 -0.8(3) . . . . ?
C15 P1 C27 C32 174.2(3) . . . . ?
C6 N2 C10 C9 -1.3(6) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C6 C7 C11 C12 2.5(6) . . . . ?
C6 C7 C11 N4 -177.1(4) . . . . ?
C6 C5 C4 C3 -177.1(3) . . . . ?
C6 C5 C4 C12 4.0(5) . . . . ?
C21 P1 C15 C16 -26.6(3) . . . . ?
C21 P1 C15 C20 155.8(3) . . . . ?
C21 P1 C27 C28 106.4(3) . . . . ?
C21 P1 C27 C32 -78.6(3) . . . . ?
C21 C22 C23 C24 1.7(6) . . . . ?
C21 C26 C25 C24 0.7(6) . . . . ?
C28 C27 C32 O1 -177.6(3) . . . . ?
C28 C27 C32 C31 0.4(5) . . . . ?
C27 P1 C15 C16 81.2(3) . . . . ?
C27 P1 C15 C20 -96.4(3) . . . . ?
C27 P1 C21 C22 171.4(3) . . . . ?
C27 P1 C21 C26 -8.8(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C27 C32 C31 C30 0.2(5) . . . . ?
C44 C39 C40 C41 -0.4(6) . . . . ?
C44 C43 C42 C41 -1.0(6) . . . . ?
C45 P2 C39 C44 -88.1(3) . . . . ?
C45 P2 C39 C40 91.6(3) . . . . ?
C45 P2 C38 C33 157.1(3) . . . . ?
C45 P2 C38 C37 -18.3(3) . . . . ?
C45 C50 C49 C48 0.4(6) . . . . ?
C45 C46 C47 C48 2.0(7) . . . . ?
C32 O1 C33 C38 84.0(4) . . . . ?
C32 O1 C33 C34 -98.3(4) . . . . ?
C34 C35 C36 C37 3.0(5) . . . . ?
C7 C6 C5 N1 -179.9(3) . . . . ?
C7 C6 C5 C4 -1.3(5) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C7 C11 C12 C4 0.3(6) . . . . ?
C7 C11 C12 N3 -179.0(4) . . . . ?
C7 C11 N4 C14 178.9(5) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C29 C28 C27 P1 174.6(3) . . . . ?
C29 C28 C27 C32 -0.4(5) . . . . ?
C50 C45 C46 C47 -2.2(6) . . . . ?
C37 C38 C33 O1 -177.5(3) . . . . ?
C37 C38 C33 C34 5.0(5) . . . . ?
C1 N1 C5 C6 178.2(3) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
C19 C18 C17 C16 -0.3(5) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
C5 C6 C7 C8 178.0(4) . . . . ?
C5 C6 C7 C11 -2.0(6) . . . . ?
C5 C4 C3 C2 -1.2(6) . . . . ?
C5 C4 C12 C11 -3.5(6) . . . . ?
C5 C4 C12 N3 175.8(4) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C18 C17 C16 C15 -1.1(5) . . . . ?
C10 N2 C6 C7 1.3(5) . . . . ?
C10 N2 C6 C5 -176.9(3) . . . . ?
C8 C7 C11 C12 -177.5(4) . . . . ?
C8 C7 C11 N4 2.9(7) . . . . ?
C16 C15 C20 C19 -1.2(5) . . . . ?
C4 C3 C2 C1 0.0(6) . . . . ?
C11 C7 C8 C9 178.8(4) . . . . ?
C11 N4 C14 C13 0.0(9) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
C36 C35 C34 C33 -0.1(5) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
C20 C19 C18 C17 0.9(5) . . . . ?
C3 C4 C12 C11 177.6(4) . . . . ?
C3 C4 C12 N3 -3.0(6) . . . . ?
C31 C30 C29 C28 1.0(5) . . . . ?
C26 C21 C22 C23 -2.3(5) . . . . ?
C26 C25 C24 C23 -1.3(6) . . . . ?
C42 C41 C40 C39 1.2(6) . . . . ?
C40 C39 C44 C43 -1.1(5) . . . . ?
C40 C41 C42 C43 -0.5(6) . . . . ?
C46 C45 C50 C49 1.0(6) . . . . ?
C25 C24 C23 C22 0.1(6) . . . . ?
C12 C4 C3 C2 177.6(4) . . . . ?
C12 C11 N4 C14 -0.7(7) . . . . ?
C12 N3 C13 C14 -1.2(8) . . . . ?
N4 C11 C12 C4 179.8(4) . . . . ?
N4 C11 C12 N3 0.5(7) . . . . ?
N4 C14 C13 N3 1.0(10) . . . . ?
C49 C48 C47 C46 -0.6(7) . . . . ?
C13 N3 C12 C4 -178.9(4) . . . . ?
C13 N3 C12 C11 0.4(7) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
O4 S1 C51 F2 54.4(4) . . . . ?
O4 S1 C51 F3 173.9(3) . . . . ?
O4 S1 C51 F1 -67.0(4) . . . . ?
O2 S1 C51 F2 -63.3(4) . . . . ?
O2 S1 C51 F3 56.1(4) . . . . ?
O2 S1 C51 F1 175.2(3) . . . . ?
O3 S1 C51 F2 175.6(3) . . . . ?
O3 S1 C51 F3 -65.0(4) . . . . ?
O3 S1 C51 F1 54.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
