# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_cuap22
_database_code_depnum_ccdc_archive 'CCDC 1018215'
_audit_update_record             
;
2014-08-06 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;

_audit_creation_date             2014-08-06T12:29:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_analytical     ?
_chemical_formula_sum            'C49 H50 B Cu F4 N4 O P2 S2'
_chemical_formula_weight         987.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8722(8)
_cell_length_b                   14.4982(10)
_cell_length_c                   15.3775(11)
_cell_angle_alpha                69.538(3)
_cell_angle_beta                 75.653(3)
_cell_angle_gamma                85.560(4)
_cell_volume                     2402.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30752
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Slab
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1024
_exptl_special_details           
;
        Rigaku CrystalClear-SM Expert 3.1 b27
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.961

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Sealed Tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_ub_11      0.008473
_diffrn_orient_matrix_ub_12      0.019461
_diffrn_orient_matrix_ub_13      0.084316
_diffrn_orient_matrix_ub_21      -0.06369
_diffrn_orient_matrix_ub_22      0.036907
_diffrn_orient_matrix_ub_23      -0.001348
_diffrn_orient_matrix_ub_31      -0.012511
_diffrn_orient_matrix_ub_32      -0.070328
_diffrn_orient_matrix_ub_33      0.000083
_diffrn_measurement_device       
;
        AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
        Rigaku CrystalClear-SM Expert 3.1 b27
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_number            32418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             10986
_reflns_number_gt                9649
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_cell_refinement       
;
        Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_data_reduction        
;
        Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0695P)²+1.2774P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10986
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23991(2) 0.37678(2) 0.26833(2) 0.01522(8) Uani 1 d . .
S1 S 0.08465(4) 0.48587(4) 0.25453(3) 0.02006(11) Uani 1 d . .
S2 S 0.35877(4) 0.35256(4) 0.12874(3) 0.01931(11) Uani 1 d . .
P1 P 0.14361(4) 0.22927(4) 0.35582(3) 0.01529(11) Uani 1 d . .
P2 P 0.37017(4) 0.43513(4) 0.32539(3) 0.01581(11) Uani 1 d . .
N1 N 0.07923(15) 0.68147(13) 0.18326(13) 0.0215(4) Uani 1 d . .
N2 N 0.20032(14) 0.60354(13) 0.08464(12) 0.0189(3) Uani 1 d . .
H2 H 0.2246 0.5482 0.075 0.023 Uiso 1 d . .
N3 N 0.22042(15) 0.44053(13) 0.01131(12) 0.0195(3) Uani 1 d . .
N4 N 0.27029(15) 0.27690(14) 0.02616(13) 0.0219(4) Uani 1 d . .
H4 H 0.3053 0.2228 0.0541 0.026 Uiso 1 d . .
C1 C 0.23582(17) 0.12730(14) 0.40560(14) 0.0178(4) Uani 1 d . .
C2 C 0.32139(18) 0.09546(15) 0.34257(15) 0.0222(4) Uani 1 d . .
H2A H 0.33 0.1264 0.2757 0.027 Uiso 1 calc . .
C3 C 0.39444(19) 0.01861(16) 0.37682(16) 0.0244(4) Uani 1 d . .
H3 H 0.4525 -0.0028 0.3333 0.029 Uiso 1 calc . .
C4 C 0.38241(19) -0.02679(16) 0.47455(17) 0.0277(5) Uani 1 d . .
H4A H 0.4311 -0.0802 0.4981 0.033 Uiso 1 calc . .
C5 C 0.2991(2) 0.00603(18) 0.53765(17) 0.0328(5) Uani 1 d . .
H5 H 0.2923 -0.0239 0.6045 0.039 Uiso 1 calc . .
C6 C 0.22533(19) 0.08266(16) 0.50375(15) 0.0253(4) Uani 1 d . .
H6 H 0.168 0.1045 0.5474 0.03 Uiso 1 calc . .
C7 C 0.02588(17) 0.22869(14) 0.45915(14) 0.0171(4) Uani 1 d . .
C8 C -0.07773(18) 0.17534(15) 0.48680(15) 0.0217(4) Uani 1 d . .
H8 H -0.0903 0.137 0.451 0.026 Uiso 1 calc . .
C9 C -0.16251(19) 0.17804(17) 0.56651(16) 0.0261(5) Uani 1 d . .
H9 H -0.2332 0.1422 0.5844 0.031 Uiso 1 calc . .
C10 C -0.14444(19) 0.23257(17) 0.61991(15) 0.0250(4) Uani 1 d . .
H10 H -0.2026 0.234 0.6744 0.03 Uiso 1 calc . .
C11 C -0.0414(2) 0.28516(18) 0.59394(16) 0.0277(5) Uani 1 d . .
H11 H -0.0282 0.3217 0.6312 0.033 Uiso 1 calc . .
C12 C 0.04235(19) 0.28413(17) 0.51324(15) 0.0241(4) Uani 1 d . .
H12 H 0.1118 0.3217 0.4946 0.029 Uiso 1 calc . .
C13 C 0.07278(17) 0.17773(15) 0.28940(14) 0.0175(4) Uani 1 d . .
C14 C 0.03483(17) 0.24133(16) 0.21076(15) 0.0205(4) Uani 1 d . .
H14 H 0.0488 0.3101 0.1907 0.025 Uiso 1 calc . .
C15 C -0.02361(19) 0.20432(18) 0.16143(16) 0.0269(5) Uani 1 d . .
H15 H -0.0491 0.2481 0.1078 0.032 Uiso 1 calc . .
C16 C -0.04463(19) 0.10409(18) 0.19013(17) 0.0275(5) Uani 1 d . .
H16 H -0.0852 0.0793 0.1568 0.033 Uiso 1 calc . .
C17 C -0.0063(2) 0.04025(17) 0.26764(16) 0.0266(5) Uani 1 d . .
H17 H -0.0201 -0.0285 0.2871 0.032 Uiso 1 calc . .
C18 C 0.05239(19) 0.07630(16) 0.31726(15) 0.0233(4) Uani 1 d . .
H18 H 0.0787 0.032 0.3702 0.028 Uiso 1 calc . .
C19 C 0.50921(17) 0.37222(15) 0.32803(14) 0.0185(4) Uani 1 d . .
C20 C 0.52170(18) 0.28320(15) 0.31154(14) 0.0210(4) Uani 1 d . .
H20 H 0.4594 0.2579 0.2977 0.025 Uiso 1 calc . .
C21 C 0.6246(2) 0.23084(16) 0.31514(15) 0.0245(4) Uani 1 d . .
H21 H 0.6323 0.1701 0.3037 0.029 Uiso 1 calc . .
C22 C 0.71588(19) 0.26701(18) 0.33544(16) 0.0279(5) Uani 1 d . .
H22 H 0.7863 0.2313 0.3378 0.033 Uiso 1 calc . .
C23 C 0.70413(19) 0.35574(19) 0.35241(18) 0.0312(5) Uani 1 d . .
H23 H 0.7665 0.3803 0.3669 0.037 Uiso 1 calc . .
C24 C 0.60223(19) 0.40868(17) 0.34836(17) 0.0269(5) Uani 1 d . .
H24 H 0.5952 0.4696 0.3593 0.032 Uiso 1 calc . .
C25 C 0.31021(17) 0.42721(16) 0.44888(14) 0.0200(4) Uani 1 d . .
C26 C 0.3427(2) 0.3537(2) 0.52517(16) 0.0302(5) Uani 1 d . .
H26 H 0.4051 0.3111 0.5136 0.036 Uiso 1 calc . .
C27 C 0.2830(2) 0.3430(2) 0.61847(17) 0.0412(7) Uani 1 d . .
H27 H 0.3046 0.2927 0.6705 0.049 Uiso 1 calc . .
C28 C 0.1921(2) 0.4055(2) 0.63578(17) 0.0380(6) Uani 1 d . .
H28 H 0.152 0.3979 0.6996 0.046 Uiso 1 calc . .
C29 C 0.1598(2) 0.4786(2) 0.56042(17) 0.0309(5) Uani 1 d . .
H29 H 0.098 0.5215 0.5725 0.037 Uiso 1 calc . .
C30 C 0.21784(19) 0.48937(17) 0.46712(16) 0.0242(4) Uani 1 d . .
H30 H 0.1948 0.5391 0.4154 0.029 Uiso 1 calc . .
C31 C 0.41322(17) 0.56447(15) 0.26361(15) 0.0190(4) Uani 1 d . .
C32 C 0.42823(19) 0.62839(16) 0.31044(16) 0.0249(4) Uani 1 d . .
H32 H 0.4159 0.605 0.378 0.03 Uiso 1 calc . .
C33 C 0.4612(2) 0.72606(17) 0.25827(19) 0.0303(5) Uani 1 d . .
H33 H 0.471 0.769 0.2905 0.036 Uiso 1 calc . .
C34 C 0.47975(19) 0.76113(17) 0.15920(19) 0.0309(5) Uani 1 d . .
H34 H 0.5013 0.828 0.1239 0.037 Uiso 1 calc . .
C35 C 0.46669(19) 0.69820(17) 0.11243(17) 0.0293(5) Uani 1 d . .
H35 H 0.4802 0.7219 0.0448 0.035 Uiso 1 calc . .
C36 C 0.43385(18) 0.60016(16) 0.16393(15) 0.0233(4) Uani 1 d . .
H36 H 0.4254 0.5574 0.1311 0.028 Uiso 1 calc . .
C37 C 0.12449(16) 0.59847(15) 0.16913(14) 0.0174(4) Uani 1 d . .
C38 C 0.11542(19) 0.76772(16) 0.11532(16) 0.0241(4) Uani 1 d . .
C39 C 0.19766(19) 0.77504(16) 0.03073(16) 0.0254(4) Uani 1 d . .
H39 H 0.2238 0.8375 -0.0151 0.03 Uiso 1 calc . .
C40 C 0.24002(18) 0.68969(16) 0.01534(15) 0.0230(4) Uani 1 d . .
C41 C 0.0642(2) 0.85856(17) 0.1348(2) 0.0351(5) Uani 1 d . .
H41A H -0.0174 0.8458 0.1695 0.053 Uiso 1 calc . .
H41B H 0.069 0.9129 0.0741 0.053 Uiso 1 calc . .
H41C H 0.1076 0.8762 0.1733 0.053 Uiso 1 calc . .
C42 C 0.3260(2) 0.68536(19) -0.07189(16) 0.0301(5) Uani 1 d . .
H42A H 0.3806 0.6318 -0.0538 0.045 Uiso 1 calc . .
H42B H 0.3689 0.748 -0.1041 0.045 Uiso 1 calc . .
H42C H 0.2852 0.6735 -0.1152 0.045 Uiso 1 calc . .
C43 C 0.27652(17) 0.35766(15) 0.05109(14) 0.0185(4) Uani 1 d . .
C44 C 0.16429(18) 0.44282(17) -0.05491(15) 0.0247(4) Uani 1 d . .
C45 C 0.1581(2) 0.36098(19) -0.08174(16) 0.0298(5) Uani 1 d . .
H45 H 0.1169 0.364 -0.1283 0.036 Uiso 1 calc . .
C46 C 0.21287(19) 0.27619(18) -0.03950(17) 0.0277(5) Uani 1 d . .
C47 C 0.1090(2) 0.53789(19) -0.10048(18) 0.0336(5) Uani 1 d . .
H47A H 0.0874 0.574 -0.0556 0.05 Uiso 1 calc . .
H47B H 0.0392 0.5244 -0.1175 0.05 Uiso 1 calc . .
H47C H 0.164 0.5776 -0.1582 0.05 Uiso 1 calc . .
C48 C 0.2102(2) 0.1829(2) -0.0592(2) 0.0412(6) Uani 1 d . .
H48A H 0.2851 0.1497 -0.0567 0.062 Uiso 1 calc . .
H48B H 0.1959 0.1977 -0.1227 0.062 Uiso 1 calc . .
H48C H 0.148 0.1399 -0.011 0.062 Uiso 1 calc . .
F1 F 0.22127(13) 0.00798(11) 0.88281(11) 0.0376(3) Uani 1 d . .
F2 F 0.37761(18) 0.09075(12) 0.76952(13) 0.0569(5) Uani 1 d . .
F3 F 0.34906(19) -0.07056(14) 0.79918(14) 0.0669(6) Uani 1 d . .
F4 F 0.40032(16) -0.01896(18) 0.90760(15) 0.0688(6) Uani 1 d . .
B1 B 0.3370(2) 0.0027(2) 0.8374(2) 0.0307(6) Uani 1 d . .
O1 O 0.38010(15) 0.10083(12) 0.10100(14) 0.0338(4) Uani 1 d . .
H1 H 0.451 0.0893 0.0987 0.041 Uiso 1 calc . .
C49 C 0.3165(3) 0.0104(2) 0.1404(2) 0.0429(6) Uani 1 d . .
H49A H 0.3419 -0.032 0.1974 0.064 Uiso 1 calc . .
H49B H 0.3307 -0.0227 0.093 0.064 Uiso 1 calc . .
H49C H 0.2333 0.0236 0.158 0.064 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2958(5) . ?
Cu1 P1 2.3013(5) . ?
Cu1 S1 2.3350(6) . ?
Cu1 S2 2.3815(6) . ?
S1 C37 1.711(2) . ?
S2 C43 1.700(2) . ?
P1 C1 1.829(2) . ?
P1 C13 1.8344(19) . ?
P1 C7 1.836(2) . ?
P2 C25 1.821(2) . ?
P2 C19 1.826(2) . ?
P2 C31 1.828(2) . ?
N1 C38 1.337(3) . ?
N1 C37 1.345(3) . ?
N2 C40 1.353(3) . ?
N2 C37 1.367(3) . ?
N2 H2 0.8799 . ?
N3 C44 1.338(3) . ?
N3 C43 1.351(3) . ?
N4 C46 1.354(3) . ?
N4 C43 1.365(3) . ?
N4 H4 0.88 . ?
C1 C2 1.392(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.392(3) . ?
C2 H2A 0.95 . ?
C3 C4 1.389(3) . ?
C3 H3 0.95 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.95 . ?
C5 C6 1.394(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.396(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.95 . ?
C9 C10 1.383(3) . ?
C9 H9 0.95 . ?
C10 C11 1.388(3) . ?
C10 H10 0.95 . ?
C11 C12 1.389(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.394(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.396(3) . ?
C14 H14 0.95 . ?
C15 C16 1.386(3) . ?
C15 H15 0.95 . ?
C16 C17 1.384(3) . ?
C16 H16 0.95 . ?
C17 C18 1.393(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.390(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.95 . ?
C21 C22 1.385(3) . ?
C21 H21 0.95 . ?
C22 C23 1.390(4) . ?
C22 H22 0.95 . ?
C23 C24 1.384(3) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.396(3) . ?
C25 C30 1.402(3) . ?
C26 C27 1.393(3) . ?
C26 H26 0.95 . ?
C27 C28 1.390(4) . ?
C27 H27 0.95 . ?
C28 C29 1.382(4) . ?
C28 H28 0.95 . ?
C29 C30 1.388(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C36 1.399(3) . ?
C31 C32 1.402(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.95 . ?
C33 C34 1.392(4) . ?
C33 H33 0.95 . ?
C34 C35 1.382(4) . ?
C34 H34 0.95 . ?
C35 C36 1.395(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C38 C39 1.395(3) . ?
C38 C41 1.502(3) . ?
C39 C40 1.375(3) . ?
C39 H39 0.95 . ?
C40 C42 1.489(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C44 C45 1.398(3) . ?
C44 C47 1.495(3) . ?
C45 C46 1.372(3) . ?
C45 H45 0.95 . ?
C46 C48 1.490(3) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
F1 B1 1.389(3) . ?
F2 B1 1.366(3) . ?
F3 B1 1.365(3) . ?
F4 B1 1.399(3) . ?
O1 C49 1.424(3) . ?
O1 H1 0.84 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?

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 120.97(2) . . ?
P2 Cu1 S1 108.38(2) . . ?
P1 Cu1 S1 101.24(2) . . ?
P2 Cu1 S2 102.75(2) . . ?
P1 Cu1 S2 105.17(2) . . ?
S1 Cu1 S2 119.434(19) . . ?
C37 S1 Cu1 112.70(7) . . ?
C43 S2 Cu1 110.03(7) . . ?
C1 P1 C13 101.58(9) . . ?
C1 P1 C7 103.79(9) . . ?
C13 P1 C7 102.85(9) . . ?
C1 P1 Cu1 114.88(6) . . ?
C13 P1 Cu1 115.42(6) . . ?
C7 P1 Cu1 116.39(7) . . ?
C25 P2 C19 103.84(9) . . ?
C25 P2 C31 103.90(10) . . ?
C19 P2 C31 103.09(9) . . ?
C25 P2 Cu1 111.13(6) . . ?
C19 P2 Cu1 117.30(7) . . ?
C31 P2 Cu1 116.04(7) . . ?
C38 N1 C37 118.31(19) . . ?
C40 N2 C37 122.99(18) . . ?
C40 N2 H2 118.5 . . ?
C37 N2 H2 118.5 . . ?
C44 N3 C43 119.02(18) . . ?
C46 N4 C43 123.08(19) . . ?
C46 N4 H4 118.4 . . ?
C43 N4 H4 118.5 . . ?
C2 C1 C6 119.33(19) . . ?
C2 C1 P1 118.25(15) . . ?
C6 C1 P1 122.40(16) . . ?
C1 C2 C3 120.50(19) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
C12 C7 C8 118.66(19) . . ?
C12 C7 P1 117.60(15) . . ?
C8 C7 P1 123.73(16) . . ?
C9 C8 C7 120.33(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.32(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.93(19) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 118.96(18) . . ?
C14 C13 P1 119.11(15) . . ?
C18 C13 P1 121.90(15) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.73(19) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.03(19) . . ?
C20 C19 P2 118.14(15) . . ?
C24 C19 P2 122.81(16) . . ?
C21 C20 C19 120.61(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120 . . ?
C19 C24 H24 120 . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 P2 122.10(17) . . ?
C30 C25 P2 117.82(16) . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C29 C30 C25 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 118.86(19) . . ?
C36 C31 P2 117.46(15) . . ?
C32 C31 P2 123.67(16) . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
N1 C37 N2 119.90(18) . . ?
N1 C37 S1 120.65(15) . . ?
N2 C37 S1 119.42(15) . . ?
N1 C38 C39 122.8(2) . . ?
N1 C38 C41 116.6(2) . . ?
C39 C38 C41 120.6(2) . . ?
C40 C39 C38 118.4(2) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
N2 C40 C39 117.4(2) . . ?
N2 C40 C42 117.8(2) . . ?
C39 C40 C42 124.8(2) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 N4 119.41(17) . . ?
N3 C43 S2 121.58(15) . . ?
N4 C43 S2 118.99(15) . . ?
N3 C44 C45 122.1(2) . . ?
N3 C44 C47 117.0(2) . . ?
C45 C44 C47 120.9(2) . . ?
C46 C45 C44 118.66(19) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
N4 C46 C45 117.7(2) . . ?
N4 C46 C48 118.1(2) . . ?
C45 C46 C48 124.2(2) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F3 B1 F2 111.4(2) . . ?
F3 B1 F1 109.2(2) . . ?
F2 B1 F1 111.8(2) . . ?
F3 B1 F4 110.4(3) . . ?
F2 B1 F4 107.4(2) . . ?
F1 B1 F4 106.4(2) . . ?
C49 O1 H1 109.5 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C13 P1 C1 C2 61.32(17) . . . . ?
C7 P1 C1 C2 167.82(16) . . . . ?
Cu1 P1 C1 C2 -63.99(17) . . . . ?
C13 P1 C1 C6 -120.49(18) . . . . ?
C7 P1 C1 C6 -13.98(19) . . . . ?
Cu1 P1 C1 C6 114.21(17) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
P1 C1 C2 C3 179.50(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
P1 C1 C6 C5 -179.10(18) . . . . ?
C1 P1 C7 C12 89.01(17) . . . . ?
C13 P1 C7 C12 -165.44(17) . . . . ?
Cu1 P1 C7 C12 -38.24(18) . . . . ?
C1 P1 C7 C8 -90.26(18) . . . . ?
C13 P1 C7 C8 15.29(19) . . . . ?
Cu1 P1 C7 C8 142.50(15) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
P1 C7 C8 C9 179.47(16) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C7 -1.8(4) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
P1 C7 C12 C11 -178.20(18) . . . . ?
C1 P1 C13 C14 -153.13(16) . . . . ?
C7 P1 C13 C14 99.64(17) . . . . ?
Cu1 P1 C13 C14 -28.19(18) . . . . ?
C1 P1 C13 C18 28.92(19) . . . . ?
C7 P1 C13 C18 -78.31(19) . . . . ?
Cu1 P1 C13 C18 153.86(15) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
P1 C13 C14 C15 -177.34(16) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
P1 C13 C18 C17 177.11(17) . . . . ?
C25 P2 C19 C20 112.10(16) . . . . ?
C31 P2 C19 C20 -139.76(16) . . . . ?
Cu1 P2 C19 C20 -10.92(18) . . . . ?
C25 P2 C19 C24 -66.2(2) . . . . ?
C31 P2 C19 C24 41.9(2) . . . . ?
Cu1 P2 C19 C24 170.78(16) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
P2 C19 C20 C21 -178.32(15) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
P2 C19 C24 C23 177.83(18) . . . . ?
C19 P2 C25 C26 -24.2(2) . . . . ?
C31 P2 C25 C26 -131.74(18) . . . . ?
Cu1 P2 C25 C26 102.78(17) . . . . ?
C19 P2 C25 C30 164.31(16) . . . . ?
C31 P2 C25 C30 56.78(17) . . . . ?
Cu1 P2 C25 C30 -68.70(17) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
P2 C25 C26 C27 -171.42(19) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C26 C25 C30 C29 0.7(3) . . . . ?
P2 C25 C30 C29 172.41(16) . . . . ?
C25 P2 C31 C36 -163.39(16) . . . . ?
C19 P2 C31 C36 88.52(17) . . . . ?
Cu1 P2 C31 C36 -41.10(18) . . . . ?
C25 P2 C31 C32 17.7(2) . . . . ?
C19 P2 C31 C32 -90.41(19) . . . . ?
Cu1 P2 C31 C32 139.97(16) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
P2 C31 C32 C33 -179.99(17) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
P2 C31 C36 C35 179.85(17) . . . . ?
C38 N1 C37 N2 -3.7(3) . . . . ?
C38 N1 C37 S1 178.34(15) . . . . ?
C40 N2 C37 N1 5.1(3) . . . . ?
C40 N2 C37 S1 -176.98(15) . . . . ?
Cu1 S1 C37 N1 -141.56(14) . . . . ?
Cu1 S1 C37 N2 40.49(17) . . . . ?
C37 N1 C38 C39 0.1(3) . . . . ?
C37 N1 C38 C41 -178.97(18) . . . . ?
N1 C38 C39 C40 2.4(3) . . . . ?
C41 C38 C39 C40 -178.6(2) . . . . ?
C37 N2 C40 C39 -2.5(3) . . . . ?
C37 N2 C40 C42 177.62(18) . . . . ?
C38 C39 C40 N2 -1.2(3) . . . . ?
C38 C39 C40 C42 178.7(2) . . . . ?
C44 N3 C43 N4 -3.0(3) . . . . ?
C44 N3 C43 S2 174.87(16) . . . . ?
C46 N4 C43 N3 2.1(3) . . . . ?
C46 N4 C43 S2 -175.83(17) . . . . ?
Cu1 S2 C43 N3 63.16(18) . . . . ?
Cu1 S2 C43 N4 -118.98(15) . . . . ?
C43 N3 C44 C45 2.4(3) . . . . ?
C43 N3 C44 C47 -176.83(19) . . . . ?
N3 C44 C45 C46 -0.9(3) . . . . ?
C47 C44 C45 C46 178.4(2) . . . . ?
C43 N4 C46 C45 -0.5(3) . . . . ?
C43 N4 C46 C48 -178.8(2) . . . . ?
C44 C45 C46 N4 -0.1(3) . . . . ?
C44 C45 C46 C48 178.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N3 0.88 2.12 2.925(2) 151.4 .
N4 H4 O1 0.88 1.9 2.778(3) 172.7 .
C20 H20 S2 0.95 2.97 3.616(2) 126 .
C39 H39 F1 0.95 2.42 3.334(3) 160.7 1_564
C42 H42A S2 0.98 3.02 3.670(2) 125 2_665
C42 H42B F3 0.98 2.56 3.392(3) 143.2 1_564
C47 H47B S1 0.98 2.9 3.795(2) 152.2 2_565
O1 H1 F4 0.84 1.97 2.772(3) 160.1 2_656

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_global
_audit_block_doi                 10.5517/cc136k62
_database_code_depnum_ccdc_archive 'CCDC 1019193'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_audit_creation_date             15-02-23
_audit_creation_method           CRYSTALS_ver_14.40
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.7182(5)
_cell_length_b                   14.0670(6)
_cell_length_c                   16.3036(6)
_cell_angle_alpha                91.436(2)
_cell_angle_beta                 110.236(2)
_cell_angle_gamma                90.267(2)
_cell_volume                     2735.65(19)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H40 B2 Cu2 F8 N4 O4 P4 S4 
# Dc =      1.74 Fooo =   1152.00 Mu =     11.31 M =   1433.86
# Found Formula = C61 H57 B1 Cu1 F4 N2 O1 P3 S1 
# Dc =      1.35 FOOO =   1152.00 Mu =      5.82 M =   1109.47

_chemical_formula_sum            'C61 H57 B1 Cu1 F4 N2 O1 P3 S1'
_chemical_formula_moiety         'C61 H57 B1 Cu1 F4 N2 O1 P3 S1'
_chemical_compound_source        ?
_chemical_formula_weight         1109.47


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_min          0.310
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.582

# Sheldrick geometric approximatio 0.81 0.83 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            48373
_reflns_number_total             14219
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14219 
# Theoretical number of reflections is about 24391 


_diffrn_reflns_theta_min         1.332
_diffrn_reflns_theta_max         28.903
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        28.036
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              22


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.63
_refine_diff_density_max         0.73


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     20
_refine_ls_number_parameters     663
_refine_ls_wR_factor_ref         0.1052
_refine_ls_goodness_of_fit_ref   1.0002
_refine_ls_shift/su_max          0.0008970
_refine_ls_shift/su_mean         0.0000195


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0974
_refine_ls_wR_factor_all         0.1215

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7702
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_gt          0.1052

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.08 3.73 1.26 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.60879(4) 0.70411(3) 0.28220(3) 0.0283 1.0000 Uani . . . . . .
S1 S 0.48282(8) 0.57200(7) 0.24808(8) 0.0412 1.0000 Uani . . . . . .
P1 P 0.76381(7) 0.61422(7) 0.36813(6) 0.0273 1.0000 Uani . . . . . .
P2 P 0.64502(8) 0.75306(7) 0.15638(6) 0.0317 1.0000 Uani . . . . . .
P3 P 0.55433(8) 0.82291(7) 0.36188(7) 0.0300 1.0000 Uani . . . . . .
N1 N 0.3063(3) 0.6865(2) 0.2006(2) 0.0383 1.0000 Uani . . . . . .
N2 N 0.2725(3) 0.5233(2) 0.1728(2) 0.0352 1.0000 Uani . . . . . .
C1 C 0.3438(3) 0.5992(3) 0.2050(2) 0.0318 1.0000 Uani . . . . . .
C2 C 0.1947(4) 0.6993(3) 0.1576(3) 0.0435 1.0000 Uani . . . . . .
C3 C 0.1200(3) 0.6244(3) 0.1228(3) 0.0458 1.0000 Uani . . . . . .
C4 C 0.1606(3) 0.5344(3) 0.1308(3) 0.0378 1.0000 Uani . . . . . .
C5 C 0.1610(4) 0.7887(3) 0.1523(3) 0.0465 1.0000 Uani . . . . . .
C6 C 0.0996(3) 0.4557(3) 0.0984(3) 0.0425 1.0000 Uani . . . . . .
C7 C 0.7596(3) 0.4864(2) 0.3433(2) 0.0297 1.0000 Uani . . . . . .
C8 C 0.7140(3) 0.4536(3) 0.2572(3) 0.0413 1.0000 Uani . . . . . .
C9 C 0.7183(4) 0.3584(3) 0.2359(3) 0.0551 1.0000 Uani . . . . . .
C10 C 0.7675(5) 0.2950(3) 0.3009(4) 0.0611 1.0000 Uani . . . . . .
C11 C 0.8120(4) 0.3260(3) 0.3867(4) 0.0536 1.0000 Uani . . . . . .
C12 C 0.8086(3) 0.4211(3) 0.4083(3) 0.0407 1.0000 Uani . . . . . .
C13 C 0.7850(3) 0.6174(3) 0.4845(2) 0.0322 1.0000 Uani . . . . . .
C14 C 0.8837(4) 0.6495(3) 0.5484(3) 0.0460 1.0000 Uani . . . . . .
C15 C 0.8922(5) 0.6558(4) 0.6358(3) 0.0633 1.0000 Uani . . . . . .
C16 C 0.8032(6) 0.6283(4) 0.6591(3) 0.0703 1.0000 Uani . . . . . .
C17 C 0.7066(5) 0.5940(4) 0.5974(4) 0.0629 1.0000 Uani . . . . . .
C18 C 0.6956(4) 0.5901(3) 0.5097(3) 0.0458 1.0000 Uani . . . . . .
C19 C 0.9003(3) 0.6495(3) 0.3637(2) 0.0295 1.0000 Uani . . . . . .
C20 C 0.9204(4) 0.7456(3) 0.3561(3) 0.0389 1.0000 Uani . . . . . .
C21 C 1.0179(4) 0.7757(3) 0.3451(3) 0.0495 1.0000 Uani . . . . . .
C22 C 1.0977(4) 0.7105(4) 0.3429(3) 0.0546 1.0000 Uani . . . . . .
C23 C 1.0802(4) 0.6160(4) 0.3514(3) 0.0505 1.0000 Uani . . . . . .
C24 C 0.9818(3) 0.5849(3) 0.3618(3) 0.0406 1.0000 Uani . . . . . .
C25 C 0.7494(3) 0.8477(3) 0.1682(3) 0.0397 1.0000 Uani . . . . . .
C26 C 0.7624(4) 0.9170(3) 0.2319(3) 0.0466 1.0000 Uani . . . . . .
C27 C 0.8395(5) 0.9909(4) 0.2439(4) 0.0645 1.0000 Uani . . . . . .
C28 C 0.9031(5) 0.9959(4) 0.1920(5) 0.0727 1.0000 Uani . . . . . .
C29 C 0.8900(4) 0.9286(4) 0.1267(4) 0.0703 1.0000 Uani . . . . . .
C30 C 0.8144(4) 0.8536(4) 0.1151(3) 0.0537 1.0000 Uani . . . . . .
C31 C 0.6955(3) 0.6525(3) 0.1074(2) 0.0345 1.0000 Uani . . . . . .
C32 C 0.8070(4) 0.6246(3) 0.1460(3) 0.0431 1.0000 Uani . . . . . .
C33 C 0.8412(4) 0.5397(3) 0.1201(3) 0.0514 1.0000 Uani . . . . . .
C34 C 0.7687(5) 0.4836(4) 0.0538(4) 0.0601 1.0000 Uani . . . . . .
C35 C 0.6602(5) 0.5125(4) 0.0134(3) 0.0574 1.0000 Uani . . . . . .
C36 C 0.6234(4) 0.5959(3) 0.0405(3) 0.0456 1.0000 Uani . . . . . .
C37 C 0.5239(3) 0.7933(3) 0.0665(3) 0.0373 1.0000 Uani . . . . . .
C38 C 0.5294(4) 0.8576(4) 0.0061(3) 0.0572 1.0000 Uani . . . . . .
C39 C 0.4324(6) 0.8851(4) -0.0599(4) 0.0755 1.0000 Uani . . . . . .
C40 C 0.3315(5) 0.8500(4) -0.0653(4) 0.0677 1.0000 Uani . . . . . .
C41 C 0.3241(4) 0.7855(5) -0.0063(4) 0.0694 1.0000 Uani . . . . . .
C42 C 0.4198(4) 0.7578(4) 0.0594(3) 0.0577 1.0000 Uani . . . . . .
C43 C 0.4377(3) 0.8990(3) 0.3032(3) 0.0396 1.0000 Uani . . . . . .
C44 C 0.3601(4) 0.9316(4) 0.3396(3) 0.0556 1.0000 Uani . . . . . .
C45 C 0.2765(5) 0.9926(4) 0.2933(5) 0.0782 1.0000 Uani . . . . . .
C46 C 0.2690(5) 1.0215(4) 0.2121(5) 0.0799 1.0000 Uani . . . . . .
C47 C 0.3452(5) 0.9899(4) 0.1763(4) 0.0774 1.0000 Uani . . . . . .
C48 C 0.4297(4) 0.9285(3) 0.2215(3) 0.0535 1.0000 Uani . . . . . .
C49 C 0.5141(3) 0.7802(3) 0.4519(3) 0.0344 1.0000 Uani . . . . . .
C50 C 0.4361(4) 0.7060(3) 0.4338(3) 0.0452 1.0000 Uani . . . . . .
C51 C 0.4044(4) 0.6704(4) 0.4998(3) 0.0556 1.0000 Uani . . . . . .
C52 C 0.4491(4) 0.7067(4) 0.5841(3) 0.0587 1.0000 Uani . . . . . .
C53 C 0.5253(5) 0.7802(4) 0.6025(3) 0.0610 1.0000 Uani . . . . . .
C54 C 0.5572(4) 0.8178(3) 0.5363(3) 0.0471 1.0000 Uani . . . . . .
C55 C 0.6646(3) 0.9109(3) 0.4173(3) 0.0392 1.0000 Uani . . . . . .
C56 C 0.6512(5) 1.0082(3) 0.4072(4) 0.0582 1.0000 Uani . . . . . .
C57 C 0.7399(6) 1.0702(4) 0.4483(5) 0.0834 1.0000 Uani . . . . . .
C58 C 0.8399(6) 1.0364(5) 0.4975(5) 0.0914 1.0000 Uani . . . . . .
C59 C 0.8548(5) 0.9409(5) 0.5102(4) 0.0789 1.0000 Uani . . . . . .
C60 C 0.7668(4) 0.8782(4) 0.4697(3) 0.0547 1.0000 Uani . . . . . .
C61 C 0.4069(7) 0.2860(6) 0.1607(5) 0.1143 1.0000 Uani . . . . . .
B1 B 0.9686(4) 0.7826(3) 0.9143(3) 0.0707 1.0000 Uani D . . 1 . .
F1 F 1.0450(7) 0.7195(6) 0.9001(6) 0.123(3) 0.6000 Uiso D . . 1 . .
F2 F 1.0132(7) 0.8712(5) 0.9357(6) 0.133(3) 0.6000 Uiso D . . 1 . .
F3 F 0.8777(6) 0.7801(5) 0.8396(4) 0.105(2) 0.6000 Uiso D . . 1 . .
F4 F 0.9323(6) 0.7493(5) 0.9812(5) 0.106(2) 0.6000 Uiso D . . 1 . .
F5 F 0.9454(10) 0.8150(8) 0.8291(6) 0.127(4) 0.4000 Uiso D . . 1 1 .
F6 F 0.8678(8) 0.7504(8) 0.9169(8) 0.130(4) 0.4000 Uiso D . . 1 1 .
F7 F 1.0109(10) 0.8574(8) 0.9739(8) 0.129(5) 0.4000 Uiso D . . 1 1 .
F8 F 1.0460(7) 0.7109(6) 0.9323(6) 0.073(3) 0.4000 Uiso D . . 1 1 .
O1 O 0.3235(5) 0.3262(3) 0.1822(4) 0.1143 1.0000 Uani . . . . . .
H21 H 0.2994 0.4677 0.1779 0.0424 1.0000 Uiso R . . . . .
H62 H 0.1137 0.4113 0.1365 0.0646 1.0000 Uiso R . . . . .
H61 H 0.0270 0.4674 0.0788 0.0637 1.0000 Uiso R . . . . .
H63 H 0.1166 0.4324 0.0556 0.0651 1.0000 Uiso R . . . . .
H31 H 0.0441 0.6356 0.0943 0.0548 1.0000 Uiso R . . . . .
H52 H 0.2146 0.8298 0.1528 0.0695 1.0000 Uiso R . . . . .
H51 H 0.1428 0.8030 0.1978 0.0707 1.0000 Uiso R . . . . .
H53 H 0.0995 0.7973 0.1044 0.0701 1.0000 Uiso R . . . . .
H601 H 0.7767 0.8134 0.4783 0.0656 1.0000 Uiso R . . . . .
H591 H 0.9230 0.9183 0.5458 0.0948 1.0000 Uiso R . . . . .
H581 H 0.8992 1.0783 0.5233 0.1090 1.0000 Uiso R . . . . .
H571 H 0.7300 1.1352 0.4420 0.1001 1.0000 Uiso R . . . . .
H561 H 0.5830 1.0322 0.3720 0.0699 1.0000 Uiso R . . . . .
H481 H 0.4821 0.9075 0.1970 0.0638 1.0000 Uiso R . . . . .
H471 H 0.3400 1.0095 0.1208 0.0918 1.0000 Uiso R . . . . .
H461 H 0.2117 1.0619 0.1812 0.0960 1.0000 Uiso R . . . . .
H451 H 0.2252 1.0134 0.3181 0.0931 1.0000 Uiso R . . . . .
H441 H 0.3653 0.9132 0.3957 0.0668 1.0000 Uiso R . . . . .
H501 H 0.4049 0.6800 0.3772 0.0539 1.0000 Uiso R . . . . .
H511 H 0.3517 0.6212 0.4872 0.0671 1.0000 Uiso R . . . . .
H521 H 0.4281 0.6818 0.6283 0.0708 1.0000 Uiso R . . . . .
H531 H 0.5564 0.8053 0.6593 0.0740 1.0000 Uiso R . . . . .
H541 H 0.6093 0.8678 0.5498 0.0570 1.0000 Uiso R . . . . .
H81 H 0.6800 0.4961 0.2130 0.0497 1.0000 Uiso R . . . . .
H91 H 0.6884 0.3377 0.1779 0.0660 1.0000 Uiso R . . . . .
H101 H 0.7705 0.2307 0.2872 0.0730 1.0000 Uiso R . . . . .
H111 H 0.8443 0.2833 0.4310 0.0638 1.0000 Uiso R . . . . .
H121 H 0.8397 0.4407 0.4663 0.0489 1.0000 Uiso R . . . . .
H241 H 0.9706 0.5206 0.3667 0.0486 1.0000 Uiso R . . . . .
H231 H 1.1335 0.5724 0.3489 0.0608 1.0000 Uiso R . . . . .
H221 H 1.1645 0.7307 0.3365 0.0648 1.0000 Uiso R . . . . .
H211 H 1.0295 0.8395 0.3394 0.0586 1.0000 Uiso R . . . . .
H201 H 0.8668 0.7903 0.3575 0.0470 1.0000 Uiso R . . . . .
H141 H 0.9439 0.6679 0.5328 0.0547 1.0000 Uiso R . . . . .
H151 H 0.9577 0.6780 0.6784 0.0760 1.0000 Uiso R . . . . .
H161 H 0.8091 0.6334 0.7174 0.0840 1.0000 Uiso R . . . . .
H171 H 0.6476 0.5731 0.6138 0.0753 1.0000 Uiso R . . . . .
H181 H 0.6287 0.5687 0.4670 0.0549 1.0000 Uiso R . . . . .
H421 H 0.4140 0.7147 0.0996 0.0690 1.0000 Uiso R . . . . .
H411 H 0.2546 0.7602 -0.0108 0.0831 1.0000 Uiso R . . . . .
H401 H 0.2669 0.8696 -0.1087 0.0810 1.0000 Uiso R . . . . .
H391 H 0.4382 0.9276 -0.1004 0.0910 1.0000 Uiso R . . . . .
H381 H 0.5986 0.8831 0.0096 0.0690 1.0000 Uiso R . . . . .
H301 H 0.8071 0.8069 0.0717 0.0645 1.0000 Uiso R . . . . .
H291 H 0.9313 0.9326 0.0901 0.0848 1.0000 Uiso R . . . . .
H281 H 0.9559 1.0446 0.2007 0.0870 1.0000 Uiso R . . . . .
H271 H 0.8482 1.0363 0.2880 0.0771 1.0000 Uiso R . . . . .
H261 H 0.7189 0.9135 0.2675 0.0560 1.0000 Uiso R . . . . .
H321 H 0.8569 0.6628 0.1893 0.0518 1.0000 Uiso R . . . . .
H331 H 0.9146 0.5202 0.1486 0.0618 1.0000 Uiso R . . . . .
H341 H 0.7916 0.4264 0.0366 0.0716 1.0000 Uiso R . . . . .
H351 H 0.6113 0.4762 -0.0327 0.0690 1.0000 Uiso R . . . . .
H361 H 0.5500 0.6143 0.0130 0.0539 1.0000 Uiso R . . . . .
H11 H 0.2573 0.3016 0.1604 0.1375 1.0000 Uiso R . . . . .
H613 H 0.4380 0.2342 0.1982 0.1709 1.0000 Uiso R . . . . .
H612 H 0.3799 0.2640 0.1006 0.1711 1.0000 Uiso R . . . . .
H611 H 0.4631 0.3339 0.1684 0.1712 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . S1 . 2.3736(11) yes
Cu1 . P1 . 2.3769(10) yes
Cu1 . P2 . 2.3698(11) yes
Cu1 . P3 . 2.3418(10) yes
S1 . C1 . 1.711(4) yes
P1 . C7 . 1.829(4) yes
P1 . C13 . 1.821(4) yes
P1 . C19 . 1.828(4) yes
P2 . C25 . 1.835(4) yes
P2 . C31 . 1.833(4) yes
P2 . C37 . 1.825(4) yes
P3 . C43 . 1.829(4) yes
P3 . C49 . 1.827(4) yes
P3 . C55 . 1.835(4) yes
N1 . C1 . 1.314(5) yes
N1 . C2 . 1.364(5) yes
N2 . C1 . 1.368(5) yes
N2 . C4 . 1.361(5) yes
N2 . H21 . 0.849 no
C2 . C3 . 1.387(6) yes
C2 . C5 . 1.326(6) yes
C3 . C4 . 1.362(6) yes
C3 . H31 . 0.931 no
C4 . C6 . 1.336(5) yes
C5 . H52 . 0.889 no
C5 . H51 . 0.871 no
C5 . H53 . 0.905 no
C6 . H62 . 0.868 no
C6 . H61 . 0.884 no
C6 . H63 . 0.856 no
C7 . C8 . 1.386(6) yes
C7 . C12 . 1.398(5) yes
C8 . C9 . 1.381(6) yes
C8 . H81 . 0.935 no
C9 . C10 . 1.381(7) yes
C9 . H91 . 0.927 no
C10 . C11 . 1.374(7) yes
C10 . H101 . 0.930 no
C11 . C12 . 1.379(6) yes
C11 . H111 . 0.932 no
C12 . H121 . 0.925 no
C13 . C14 . 1.390(6) yes
C13 . C18 . 1.392(6) yes
C14 . C15 . 1.392(6) yes
C14 . H141 . 0.925 no
C15 . C16 . 1.369(8) yes
C15 . H151 . 0.928 no
C16 . C17 . 1.368(8) yes
C16 . H161 . 0.928 no
C17 . C18 . 1.387(6) yes
C17 . H171 . 0.929 no
C18 . H181 . 0.936 no
C19 . C20 . 1.392(5) yes
C19 . C24 . 1.391(5) yes
C20 . C21 . 1.380(6) yes
C20 . H201 . 0.935 no
C21 . C22 . 1.379(7) yes
C21 . H211 . 0.922 no
C22 . C23 . 1.365(7) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.389(6) yes
C23 . H231 . 0.928 no
C24 . H241 . 0.925 no
C25 . C26 . 1.373(6) yes
C25 . C30 . 1.393(6) yes
C26 . C27 . 1.388(7) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.362(8) yes
C27 . H271 . 0.926 no
C28 . C29 . 1.372(9) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.388(7) yes
C29 . H291 . 0.923 no
C30 . H301 . 0.933 no
C31 . C32 . 1.400(6) yes
C31 . C36 . 1.386(6) yes
C32 . C33 . 1.377(6) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.379(7) yes
C33 . H331 . 0.934 no
C34 . C35 . 1.376(7) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.383(6) yes
C35 . H351 . 0.932 no
C36 . H361 . 0.926 no
C37 . C38 . 1.373(6) yes
C37 . C42 . 1.379(6) yes
C38 . C39 . 1.391(7) yes
C38 . H381 . 0.932 no
C39 . C40 . 1.346(8) yes
C39 . H391 . 0.923 no
C40 . C41 . 1.365(8) yes
C40 . H401 . 0.928 no
C41 . C42 . 1.380(6) yes
C41 . H411 . 0.930 no
C42 . H421 . 0.924 no
C43 . C44 . 1.389(6) yes
C43 . C48 . 1.376(6) yes
C44 . C45 . 1.386(7) yes
C44 . H441 . 0.938 no
C45 . C46 . 1.367(9) yes
C45 . H451 . 0.923 no
C46 . C47 . 1.365(9) yes
C46 . H461 . 0.934 no
C47 . C48 . 1.392(7) yes
C47 . H471 . 0.932 no
C48 . H481 . 0.933 no
C49 . C50 . 1.390(6) yes
C49 . C54 . 1.383(6) yes
C50 . C51 . 1.377(6) yes
C50 . H501 . 0.933 no
C51 . C52 . 1.376(7) yes
C51 . H511 . 0.929 no
C52 . C53 . 1.368(7) yes
C52 . H521 . 0.927 no
C53 . C54 . 1.392(6) yes
C53 . H531 . 0.932 no
C54 . H541 . 0.932 no
C55 . C56 . 1.387(6) yes
C55 . C60 . 1.374(6) yes
C56 . C57 . 1.387(7) yes
C56 . H561 . 0.929 no
C57 . C58 . 1.344(9) yes
C57 . H571 . 0.926 no
C58 . C59 . 1.369(9) yes
C58 . H581 . 0.925 no
C59 . C60 . 1.385(7) yes
C59 . H591 . 0.924 no
C60 . H601 . 0.928 no
C61 . O1 . 1.349(8) yes
C61 . H613 . 0.959 no
C61 . H612 . 0.962 no
C61 . H611 . 0.953 no
B1 . F1 . 1.392(7) yes
B1 . F2 . 1.354(7) yes
B1 . F3 . 1.358(7) yes
B1 . F4 . 1.414(7) yes
B1 . F5 . 1.404(8) yes
B1 . F6 . 1.373(8) yes
B1 . F7 . 1.387(8) yes
B1 . F8 . 1.376(7) yes
O1 . H11 . 0.860 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Cu1 . P1 . 93.83(4) yes
S1 . Cu1 . P2 . 110.84(4) yes
P1 . Cu1 . P2 . 108.13(4) yes
S1 . Cu1 . P3 . 111.55(4) yes
P1 . Cu1 . P3 . 113.80(4) yes
P2 . Cu1 . P3 . 116.42(4) yes
Cu1 . S1 . C1 . 115.42(13) yes
Cu1 . P1 . C7 . 116.93(12) yes
Cu1 . P1 . C13 . 114.09(12) yes
C7 . P1 . C13 . 102.20(17) yes
Cu1 . P1 . C19 . 115.74(12) yes
C7 . P1 . C19 . 102.03(16) yes
C13 . P1 . C19 . 103.95(17) yes
Cu1 . P2 . C25 . 118.92(14) yes
Cu1 . P2 . C31 . 109.99(12) yes
C25 . P2 . C31 . 104.15(19) yes
Cu1 . P2 . C37 . 115.84(14) yes
C25 . P2 . C37 . 102.88(19) yes
C31 . P2 . C37 . 103.37(18) yes
Cu1 . P3 . C43 . 118.32(14) yes
Cu1 . P3 . C49 . 114.85(13) yes
C43 . P3 . C49 . 103.12(19) yes
Cu1 . P3 . C55 . 114.38(13) yes
C43 . P3 . C55 . 101.78(19) yes
C49 . P3 . C55 . 102.24(19) yes
C1 . N1 . C2 . 117.5(3) yes
C1 . N2 . C4 . 122.0(3) yes
C1 . N2 . H21 . 118.8 no
C4 . N2 . H21 . 119.2 no
S1 . C1 . N2 . 115.3(3) yes
S1 . C1 . N1 . 123.4(3) yes
N2 . C1 . N1 . 121.3(3) yes
N1 . C2 . C3 . 122.9(4) yes
N1 . C2 . C5 . 115.5(4) yes
C3 . C2 . C5 . 121.6(4) yes
C2 . C3 . C4 . 118.3(4) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 121.0 no
C3 . C4 . N2 . 117.9(4) yes
C3 . C4 . C6 . 125.0(4) yes
N2 . C4 . C6 . 117.0(4) yes
C2 . C5 . H52 . 112.7 no
C2 . C5 . H51 . 108.6 no
H52 . C5 . H51 . 106.6 no
C2 . C5 . H53 . 111.8 no
H52 . C5 . H53 . 109.7 no
H51 . C5 . H53 . 107.2 no
C4 . C6 . H62 . 111.8 no
C4 . C6 . H61 . 111.8 no
H62 . C6 . H61 . 109.8 no
C4 . C6 . H63 . 110.1 no
H62 . C6 . H63 . 105.4 no
H61 . C6 . H63 . 107.7 no
P1 . C7 . C8 . 119.5(3) yes
P1 . C7 . C12 . 121.6(3) yes
C8 . C7 . C12 . 118.7(4) yes
C7 . C8 . C9 . 120.7(4) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 119.4 no
C8 . C9 . C10 . 119.8(5) yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 120.6 no
C9 . C10 . C11 . 120.3(4) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 120.1(4) yes
C10 . C11 . H111 . 120.7 no
C12 . C11 . H111 . 119.2 no
C7 . C12 . C11 . 120.4(4) yes
C7 . C12 . H121 . 120.8 no
C11 . C12 . H121 . 118.8 no
P1 . C13 . C14 . 123.3(3) yes
P1 . C13 . C18 . 117.8(3) yes
C14 . C13 . C18 . 118.8(4) yes
C13 . C14 . C15 . 120.6(5) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.6 no
C14 . C15 . C16 . 119.6(5) yes
C14 . C15 . H151 . 120.6 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C17 . 120.5(5) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 120.5(5) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 119.3 no
C13 . C18 . C17 . 119.9(5) yes
C13 . C18 . H181 . 119.3 no
C17 . C18 . H181 . 120.8 no
P1 . C19 . C20 . 118.1(3) yes
P1 . C19 . C24 . 123.4(3) yes
C20 . C19 . C24 . 118.4(4) yes
C19 . C20 . C21 . 120.7(4) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 120.1(4) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 120.1(4) yes
C21 . C22 . H221 . 120.3 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.3(4) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 120.4(4) yes
C19 . C24 . H241 . 120.1 no
C23 . C24 . H241 . 119.4 no
P2 . C25 . C26 . 118.0(3) yes
P2 . C25 . C30 . 123.4(4) yes
C26 . C25 . C30 . 118.6(4) yes
C25 . C26 . C27 . 120.9(5) yes
C25 . C26 . H261 . 118.9 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C28 . 120.2(6) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 120.0(5) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 119.6 no
C28 . C29 . C30 . 120.2(5) yes
C28 . C29 . H291 . 120.5 no
C30 . C29 . H291 . 119.4 no
C25 . C30 . C29 . 120.2(5) yes
C25 . C30 . H301 . 119.7 no
C29 . C30 . H301 . 120.1 no
P2 . C31 . C32 . 118.9(3) yes
P2 . C31 . C36 . 121.8(3) yes
C32 . C31 . C36 . 118.8(4) yes
C31 . C32 . C33 . 119.7(4) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 120.5 no
C32 . C33 . C34 . 121.1(5) yes
C32 . C33 . H331 . 118.9 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 119.4(4) yes
C33 . C34 . H341 . 121.1 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . C36 . 120.3(5) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.6 no
C31 . C36 . C35 . 120.7(4) yes
C31 . C36 . H361 . 120.0 no
C35 . C36 . H361 . 119.3 no
P2 . C37 . C38 . 124.3(4) yes
P2 . C37 . C42 . 117.9(3) yes
C38 . C37 . C42 . 117.8(4) yes
C37 . C38 . C39 . 120.4(5) yes
C37 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 120.8(5) yes
C38 . C39 . H391 . 119.0 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 119.7(5) yes
C39 . C40 . H401 . 120.5 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . C42 . 120.0(5) yes
C40 . C41 . H411 . 119.8 no
C42 . C41 . H411 . 120.2 no
C41 . C42 . C37 . 121.2(5) yes
C41 . C42 . H421 . 119.5 no
C37 . C42 . H421 . 119.3 no
P3 . C43 . C44 . 122.6(4) yes
P3 . C43 . C48 . 118.5(3) yes
C44 . C43 . C48 . 118.8(4) yes
C43 . C44 . C45 . 119.9(5) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 120.9(5) yes
C44 . C45 . H451 . 119.0 no
C46 . C45 . H451 . 120.1 no
C45 . C46 . C47 . 119.4(5) yes
C45 . C46 . H461 . 120.3 no
C47 . C46 . H461 . 120.3 no
C46 . C47 . C48 . 120.6(6) yes
C46 . C47 . H471 . 119.4 no
C48 . C47 . H471 . 120.0 no
C47 . C48 . C43 . 120.4(5) yes
C47 . C48 . H481 . 120.4 no
C43 . C48 . H481 . 119.2 no
P3 . C49 . C50 . 117.7(3) yes
P3 . C49 . C54 . 123.4(3) yes
C50 . C49 . C54 . 118.9(4) yes
C49 . C50 . C51 . 119.8(4) yes
C49 . C50 . H501 . 120.6 no
C51 . C50 . H501 . 119.6 no
C50 . C51 . C52 . 121.1(5) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 119.4 no
C51 . C52 . C53 . 119.5(4) yes
C51 . C52 . H521 . 120.6 no
C53 . C52 . H521 . 120.0 no
C52 . C53 . C54 . 120.2(5) yes
C52 . C53 . H531 . 120.3 no
C54 . C53 . H531 . 119.6 no
C53 . C54 . C49 . 120.5(4) yes
C53 . C54 . H541 . 119.2 no
C49 . C54 . H541 . 120.3 no
P3 . C55 . C56 . 123.5(4) yes
P3 . C55 . C60 . 118.0(3) yes
C56 . C55 . C60 . 118.5(4) yes
C55 . C56 . C57 . 120.3(6) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 119.6 no
C56 . C57 . C58 . 120.2(6) yes
C56 . C57 . H571 . 119.7 no
C58 . C57 . H571 . 120.0 no
C57 . C58 . C59 . 120.8(5) yes
C57 . C58 . H581 . 119.6 no
C59 . C58 . H581 . 119.7 no
C58 . C59 . C60 . 119.6(6) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 120.1 no
C59 . C60 . C55 . 120.7(5) yes
C59 . C60 . H601 . 119.7 no
C55 . C60 . H601 . 119.6 no
O1 . C61 . H613 . 110.3 no
O1 . C61 . H612 . 110.6 no
H613 . C61 . H612 . 110.1 no
O1 . C61 . H611 . 107.2 no
H613 . C61 . H611 . 109.6 no
H612 . C61 . H611 . 109.1 no
F1 . B1 . F2 . 111.8(6) yes
F1 . B1 . F3 . 106.2(5) yes
F2 . B1 . F3 . 112.4(5) yes
F1 . B1 . F4 . 109.8(5) yes
F2 . B1 . F4 . 109.8(5) yes
F3 . B1 . F4 . 106.7(5) yes
F5 . B1 . F6 . 105.4(6) yes
F5 . B1 . F7 . 109.3(7) yes
F6 . B1 . F7 . 111.1(7) yes
F5 . B1 . F8 . 111.2(6) yes
F6 . B1 . F8 . 111.0(6) yes
F7 . B1 . F8 . 108.9(6) yes
C61 . O1 . H11 . 118.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O1 . 165.91(19) 0.849 2.014 2.846(7) yes
C42 . H421 . N1 . 140.61(14) 0.924 2.518 3.285(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/02/15 at 18:39:44
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CU   (    1 ,X'S,U'S)  UNTIL B    (    1 ) 
CONT F    (    1 ,X'S,U[ISO])  UNTIL F    (    8 ) 
CONT O    (    1 ,X'S,U'S) 
RIDE N   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  51,X'S) H   (  53,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  61,X'S) H   (  63,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 613,X'S) H   ( 612,X'S) H   ( 611,X'S) 
RIDE O   (   1,X'S) H   (  11,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/02/15 at 18:39:44
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(1) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(2) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(3) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(4) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(5) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(7) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(6) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(2) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(3) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(2) TO B(1) TO F(3) 
ANGLE 109.000000 , 1.00000 = F(2) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(3) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(6) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(7) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(6) TO B(1) TO F(7) 
ANGLE 109.000000 , 1.00000 = F(6) TO B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(7) TO B(1) TO F(8) 
END                                                                             
;

####################################################################### 
# 
# 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_global
_audit_block_doi                 10.5517/cc136k73
_database_code_depnum_ccdc_archive 'CCDC 1019194'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_audit_creation_date             15-02-23
_audit_creation_method           CRYSTALS_ver_14.40
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.5376(5)
_cell_length_b                   13.8679(5)
_cell_length_c                   16.2676(6)
_cell_angle_alpha                91.247(2)
_cell_angle_beta                 108.579(2)
_cell_angle_gamma                90.431(2)
_cell_volume                     2680.10(18)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H40 B2 Cu2 F8 N4 O2 P6 S2 
# Dc =      1.73 Fooo =   1120.00 Mu =     11.32 M =   1399.68
# Found Formula = C59 H53 B1 Cu1 F4 N2 O1 P3 S1 
# Dc =      1.34 FOOO =   1120.00 Mu =      5.92 M =   1081.42

_chemical_formula_sum            'C59 H53 B1 Cu1 F4 N2 O1 P3 S1'
_chemical_formula_moiety         'C59 H53 B1 Cu1 F4 N2 O1 P3 S1'
_chemical_compound_source        ?
_chemical_formula_weight         1081.42


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_min          0.310
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_max          0.420

_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.592

# Sheldrick geometric approximatio 0.82 0.83 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            54104
_reflns_number_total             16311
_diffrn_reflns_av_R_equivalents  0.050
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16311 
# Theoretical number of reflections is about 27264 


_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         30.655
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        25.137
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              23


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         0.95


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     20
_refine_ls_number_parameters     645
_refine_ls_wR_factor_ref         0.1166
_refine_ls_goodness_of_fit_ref   1.0004
_refine_ls_shift/su_max          0.0006825
_refine_ls_shift/su_mean         0.0000210


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.1124
_refine_ls_wR_factor_all         0.1334

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8508
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_gt          0.1166

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept Unit Weights 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.61073(4) 0.70570(4) 0.27915(3) 0.0272 1.0000 Uani . . . . . .
S1 S 0.48049(10) 0.57264(8) 0.24277(9) 0.0411 1.0000 Uani . . . . . .
P1 P 0.76374(8) 0.61542(7) 0.36459(7) 0.0253 1.0000 Uani . . . . . .
P2 P 0.65270(9) 0.75315(8) 0.15346(7) 0.0299 1.0000 Uani . . . . . .
P3 P 0.55190(9) 0.82430(7) 0.35842(7) 0.0265 1.0000 Uani . . . . . .
N1 N 0.3108(4) 0.6970(3) 0.2049(3) 0.0486 1.0000 Uani . . . . . .
N2 N 0.2653(3) 0.5346(3) 0.1728(3) 0.0432 1.0000 Uani . . . . . .
C1 C 0.3441(3) 0.6052(3) 0.2051(3) 0.0336 1.0000 Uani . . . . . .
C2 C 0.2034(5) 0.7154(5) 0.1681(4) 0.0611 1.0000 Uani . . . . . .
C3 C 0.1224(5) 0.6459(5) 0.1319(4) 0.0646 1.0000 Uani . . . . . .
C4 C 0.1568(4) 0.5538(5) 0.1368(4) 0.0596 1.0000 Uani . . . . . .
C5 C 0.7619(3) 0.4862(3) 0.3402(3) 0.0293 1.0000 Uani . . . . . .
C6 C 0.7149(4) 0.4529(3) 0.2554(3) 0.0384 1.0000 Uani . . . . . .
C7 C 0.7207(5) 0.3559(4) 0.2346(4) 0.0560 1.0000 Uani . . . . . .
C8 C 0.7714(5) 0.2922(4) 0.2980(4) 0.0607 1.0000 Uani . . . . . .
C9 C 0.8164(4) 0.3238(3) 0.3829(4) 0.0514 1.0000 Uani . . . . . .
C10 C 0.8127(4) 0.4201(3) 0.4043(3) 0.0364 1.0000 Uani . . . . . .
C11 C 0.7821(4) 0.6185(3) 0.4807(3) 0.0311 1.0000 Uani . . . . . .
C12 C 0.6923(4) 0.5884(4) 0.5065(3) 0.0445 1.0000 Uani . . . . . .
C13 C 0.7019(5) 0.5910(4) 0.5946(4) 0.0595 1.0000 Uani . . . . . .
C14 C 0.7985(6) 0.6262(5) 0.6549(4) 0.0653 1.0000 Uani . . . . . .
C15 C 0.8866(5) 0.6563(4) 0.6301(3) 0.0596 1.0000 Uani . . . . . .
C16 C 0.8796(4) 0.6522(4) 0.5429(3) 0.0440 1.0000 Uani . . . . . .
C17 C 0.9019(3) 0.6532(3) 0.3606(2) 0.0273 1.0000 Uani . . . . . .
C18 C 0.9204(4) 0.7508(3) 0.3522(3) 0.0344 1.0000 Uani . . . . . .
C19 C 1.0215(4) 0.7842(4) 0.3452(3) 0.0455 1.0000 Uani . . . . . .
C20 C 1.1057(4) 0.7204(4) 0.3487(3) 0.0504 1.0000 Uani . . . . . .
C21 C 1.0885(4) 0.6234(4) 0.3569(3) 0.0486 1.0000 Uani . . . . . .
C22 C 0.9878(4) 0.5894(3) 0.3626(3) 0.0368 1.0000 Uani . . . . . .
C23 C 0.7601(4) 0.8474(3) 0.1630(3) 0.0383 1.0000 Uani . . . . . .
C24 C 0.8286(5) 0.8474(4) 0.1107(4) 0.0549 1.0000 Uani . . . . . .
C25 C 0.9069(5) 0.9223(5) 0.1208(5) 0.0779 1.0000 Uani . . . . . .
C26 C 0.9159(5) 0.9950(5) 0.1807(5) 0.0761 1.0000 Uani . . . . . .
C27 C 0.8483(5) 0.9945(4) 0.2318(4) 0.0626 1.0000 Uani . . . . . .
C28 C 0.7698(4) 0.9207(3) 0.2236(3) 0.0460 1.0000 Uani . . . . . .
C29 C 0.7030(4) 0.6491(3) 0.1061(3) 0.0326 1.0000 Uani . . . . . .
C30 C 0.6290(4) 0.5925(4) 0.0408(3) 0.0430 1.0000 Uani . . . . . .
C31 C 0.6646(5) 0.5067(4) 0.0133(4) 0.0550 1.0000 Uani . . . . . .
C32 C 0.7731(5) 0.4769(4) 0.0511(4) 0.0561 1.0000 Uani . . . . . .
C33 C 0.8461(5) 0.5328(4) 0.1152(4) 0.0497 1.0000 Uani . . . . . .
C34 C 0.8131(4) 0.6195(3) 0.1418(3) 0.0376 1.0000 Uani . . . . . .
C35 C 0.5341(4) 0.7946(3) 0.0642(3) 0.0357 1.0000 Uani . . . . . .
C36 C 0.5437(5) 0.8577(5) 0.0030(4) 0.0638 1.0000 Uani . . . . . .
C37 C 0.4487(7) 0.8872(5) -0.0620(4) 0.0835 1.0000 Uani . . . . . .
C38 C 0.3449(6) 0.8545(5) -0.0668(4) 0.0718 1.0000 Uani . . . . . .
C39 C 0.3340(5) 0.7921(5) -0.0065(4) 0.0715 1.0000 Uani . . . . . .
C40 C 0.4282(5) 0.7628(5) 0.0589(4) 0.0608 1.0000 Uani . . . . . .
C41 C 0.6606(4) 0.9151(3) 0.4096(3) 0.0345 1.0000 Uani . . . . . .
C42 C 0.6453(5) 1.0135(3) 0.3969(4) 0.0550 1.0000 Uani . . . . . .
C43 C 0.7320(6) 1.0779(4) 0.4347(5) 0.0743 1.0000 Uani . . . . . .
C44 C 0.8328(6) 1.0464(5) 0.4849(5) 0.0748 1.0000 Uani . . . . . .
C45 C 0.8504(5) 0.9495(5) 0.4996(4) 0.0679 1.0000 Uani . . . . . .
C46 C 0.7635(4) 0.8842(4) 0.4616(3) 0.0475 1.0000 Uani . . . . . .
C47 C 0.5136(3) 0.7805(3) 0.4510(3) 0.0296 1.0000 Uani . . . . . .
C48 C 0.4369(4) 0.7052(3) 0.4362(3) 0.0395 1.0000 Uani . . . . . .
C49 C 0.4059(4) 0.6693(4) 0.5041(4) 0.0491 1.0000 Uani . . . . . .
C50 C 0.4518(5) 0.7064(4) 0.5866(4) 0.0555 1.0000 Uani . . . . . .
C51 C 0.5276(5) 0.7818(4) 0.6018(3) 0.0549 1.0000 Uani . . . . . .
C52 C 0.5578(4) 0.8196(4) 0.5343(3) 0.0435 1.0000 Uani . . . . . .
C53 C 0.4317(4) 0.8992(3) 0.3023(3) 0.0344 1.0000 Uani . . . . . .
C54 C 0.3544(4) 0.9304(4) 0.3412(4) 0.0491 1.0000 Uani . . . . . .
C55 C 0.2668(5) 0.9883(5) 0.2961(5) 0.0687 1.0000 Uani . . . . . .
C56 C 0.2564(5) 1.0164(5) 0.2143(5) 0.0753 1.0000 Uani . . . . . .
C57 C 0.3332(6) 0.9859(5) 0.1756(4) 0.0720 1.0000 Uani . . . . . .
C58 C 0.4215(5) 0.9267(4) 0.2189(4) 0.0530 1.0000 Uani . . . . . .
C59 C 0.3964(8) 0.2947(6) 0.1635(5) 0.1063 1.0000 Uani . . . . . .
B1 B 0.0271(5) 0.2544(4) 0.0954(4) 0.0884 1.0000 Uani D . . 1 . .
F1 F 0.0381(9) 0.3483(6) 0.0732(7) 0.123(4) 0.5000 Uiso D . . 1 . .
F2 F -0.0305(9) 0.2019(7) 0.0197(6) 0.109(4) 0.5000 Uiso D . . 1 . .
F3 F -0.0400(11) 0.2471(9) 0.1505(8) 0.176(5) 0.5000 Uiso D . . 1 . .
F4 F 0.1283(8) 0.2155(7) 0.1329(7) 0.116(3) 0.5000 Uiso D . . 1 . .
F5 F 0.0187(8) 0.3501(6) 0.1165(7) 0.109(3) 0.5000 Uiso D . . 1 2 .
F6 F -0.0699(9) 0.2178(8) 0.0399(7) 0.143(5) 0.5000 Uiso D . . 1 2 .
F7 F 0.0641(10) 0.2078(8) 0.1726(6) 0.139(4) 0.5000 Uiso D . . 1 2 .
F8 F 0.1151(10) 0.2457(9) 0.0594(9) 0.171(5) 0.5000 Uiso D . . 1 2 .
O1 O 0.3065(5) 0.3428(4) 0.1701(4) 0.1122 1.0000 Uani . . . . . .
H11 H 0.2421 0.3225 0.1553 0.1698 1.0000 Uiso R . . . . .
H21 H 0.1817 0.7796 0.1662 0.0750 1.0000 Uiso R . . . . .
H31 H 0.0473 0.6623 0.1055 0.0779 1.0000 Uiso R . . . . .
H41 H 0.1059 0.5034 0.1152 0.0719 1.0000 Uiso R . . . . .
H61 H 0.6801 0.4956 0.2122 0.0466 1.0000 Uiso R . . . . .
H71 H 0.6897 0.3340 0.1774 0.0668 1.0000 Uiso R . . . . .
H81 H 0.7751 0.2276 0.2829 0.0740 1.0000 Uiso R . . . . .
H91 H 0.8501 0.2800 0.4263 0.0627 1.0000 Uiso R . . . . .
H101 H 0.8442 0.4405 0.4618 0.0441 1.0000 Uiso R . . . . .
H121 H 0.6259 0.5669 0.4654 0.0538 1.0000 Uiso R . . . . .
H131 H 0.6421 0.5697 0.6121 0.0712 1.0000 Uiso R . . . . .
H141 H 0.8041 0.6290 0.7134 0.0788 1.0000 Uiso R . . . . .
H151 H 0.9517 0.6801 0.6713 0.0729 1.0000 Uiso R . . . . .
H161 H 0.9399 0.6721 0.5257 0.0529 1.0000 Uiso R . . . . .
H181 H 0.8636 0.7947 0.3499 0.0415 1.0000 Uiso R . . . . .
H191 H 1.0313 0.8502 0.3381 0.0543 1.0000 Uiso R . . . . .
H201 H 1.1747 0.7420 0.3451 0.0606 1.0000 Uiso R . . . . .
H211 H 1.1454 0.5803 0.3588 0.0587 1.0000 Uiso R . . . . .
H221 H 0.9772 0.5237 0.3684 0.0449 1.0000 Uiso R . . . . .
H241 H 0.8227 0.7980 0.0692 0.0657 1.0000 Uiso R . . . . .
H251 H 0.9522 0.9224 0.0855 0.0930 1.0000 Uiso R . . . . .
H261 H 0.9685 1.0441 0.1874 0.0919 1.0000 Uiso R . . . . .
H271 H 0.8549 1.0436 0.2727 0.0750 1.0000 Uiso R . . . . .
H281 H 0.7236 0.9205 0.2586 0.0548 1.0000 Uiso R . . . . .
H301 H 0.5553 0.6125 0.0151 0.0520 1.0000 Uiso R . . . . .
H311 H 0.6150 0.4692 -0.0311 0.0669 1.0000 Uiso R . . . . .
H321 H 0.7969 0.4191 0.0337 0.0669 1.0000 Uiso R . . . . .
H331 H 0.9189 0.5122 0.1413 0.0606 1.0000 Uiso R . . . . .
H341 H 0.8645 0.6577 0.1838 0.0448 1.0000 Uiso R . . . . .
H361 H 0.6147 0.8804 0.0045 0.0761 1.0000 Uiso R . . . . .
H371 H 0.4570 0.9303 -0.1031 0.0991 1.0000 Uiso R . . . . .
H381 H 0.2815 0.8750 -0.1107 0.0860 1.0000 Uiso R . . . . .
H391 H 0.2639 0.7692 -0.0090 0.0851 1.0000 Uiso R . . . . .
H401 H 0.4198 0.7210 0.1002 0.0731 1.0000 Uiso R . . . . .
H421 H 0.5756 1.0360 0.3624 0.0669 1.0000 Uiso R . . . . .
H431 H 0.7213 1.1440 0.4254 0.0891 1.0000 Uiso R . . . . .
H441 H 0.8910 1.0904 0.5094 0.0880 1.0000 Uiso R . . . . .
H451 H 0.9188 0.9277 0.5348 0.0809 1.0000 Uiso R . . . . .
H461 H 0.7745 0.8189 0.4707 0.0588 1.0000 Uiso R . . . . .
H481 H 0.4057 0.6790 0.3802 0.0477 1.0000 Uiso R . . . . .
H491 H 0.3537 0.6194 0.4933 0.0602 1.0000 Uiso R . . . . .
H501 H 0.4322 0.6807 0.6319 0.0671 1.0000 Uiso R . . . . .
H511 H 0.5587 0.8074 0.6571 0.0659 1.0000 Uiso R . . . . .
H521 H 0.6085 0.8716 0.5449 0.0540 1.0000 Uiso R . . . . .
H541 H 0.3617 0.9128 0.3973 0.0600 1.0000 Uiso R . . . . .
H551 H 0.2136 1.0082 0.3219 0.0821 1.0000 Uiso R . . . . .
H561 H 0.1979 1.0564 0.1855 0.0910 1.0000 Uiso R . . . . .
H571 H 0.3253 1.0043 0.1188 0.0880 1.0000 Uiso R . . . . .
H581 H 0.4734 0.9056 0.1922 0.0649 1.0000 Uiso R . . . . .
H591 H 0.3795 0.2686 0.1057 0.1580 1.0000 Uiso R . . . . .
H592 H 0.4115 0.2432 0.2041 0.1586 1.0000 Uiso R . . . . .
H593 H 0.4603 0.3362 0.1745 0.1577 1.0000 Uiso R . . . . .
H594 H 0.2855 0.4761 0.1753 0.0524 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . S1 . 2.3902(12) yes
Cu1 . P1 . 2.3648(11) yes
Cu1 . P2 . 2.3726(12) yes
Cu1 . P3 . 2.3334(11) yes
S1 . C1 . 1.691(4) yes
P1 . C5 . 1.826(4) yes
P1 . C11 . 1.829(4) yes
P1 . C17 . 1.827(4) yes
P2 . C23 . 1.837(5) yes
P2 . C29 . 1.830(4) yes
P2 . C35 . 1.824(4) yes
P3 . C41 . 1.828(4) yes
P3 . C47 . 1.834(4) yes
P3 . C53 . 1.837(4) yes
N1 . C1 . 1.342(6) yes
N1 . C2 . 1.317(7) yes
N2 . C1 . 1.357(5) yes
N2 . C4 . 1.330(7) yes
N2 . H594 . 0.851 no
C2 . C3 . 1.374(8) yes
C2 . H21 . 0.931 no
C3 . C4 . 1.347(9) yes
C3 . H31 . 0.934 no
C4 . H41 . 0.927 no
C5 . C6 . 1.383(6) yes
C5 . C10 . 1.400(6) yes
C6 . C7 . 1.387(7) yes
C6 . H61 . 0.928 no
C7 . C8 . 1.371(8) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.375(8) yes
C8 . H81 . 0.929 no
C9 . C10 . 1.378(6) yes
C9 . H91 . 0.938 no
C10 . H101 . 0.929 no
C11 . C12 . 1.385(6) yes
C11 . C16 . 1.385(6) yes
C12 . C13 . 1.399(7) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.371(9) yes
C13 . H131 . 0.931 no
C14 . C15 . 1.357(9) yes
C14 . H141 . 0.932 no
C15 . C16 . 1.393(7) yes
C15 . H151 . 0.928 no
C16 . H161 . 0.929 no
C17 . C18 . 1.388(6) yes
C17 . C22 . 1.392(6) yes
C18 . C19 . 1.385(6) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.370(7) yes
C19 . H191 . 0.937 no
C20 . C21 . 1.377(7) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.376(6) yes
C21 . H211 . 0.928 no
C22 . H221 . 0.930 no
C23 . C24 . 1.389(7) yes
C23 . C28 . 1.377(7) yes
C24 . C25 . 1.394(8) yes
C24 . H241 . 0.937 no
C25 . C26 . 1.366(10) yes
C25 . H251 . 0.927 no
C26 . C27 . 1.362(9) yes
C26 . H261 . 0.924 no
C27 . C28 . 1.389(7) yes
C27 . H271 . 0.927 no
C28 . H281 . 0.933 no
C29 . C30 . 1.388(6) yes
C29 . C34 . 1.386(6) yes
C30 . C31 . 1.388(7) yes
C30 . H301 . 0.932 no
C31 . C32 . 1.374(8) yes
C31 . H311 . 0.933 no
C32 . C33 . 1.368(8) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.379(7) yes
C33 . H331 . 0.925 no
C34 . H341 . 0.928 no
C35 . C36 . 1.372(7) yes
C35 . C40 . 1.371(7) yes
C36 . C37 . 1.388(8) yes
C36 . H361 . 0.935 no
C37 . C38 . 1.353(10) yes
C37 . H371 . 0.937 no
C38 . C39 . 1.359(9) yes
C38 . H381 . 0.935 no
C39 . C40 . 1.385(8) yes
C39 . H391 . 0.921 no
C40 . H401 . 0.928 no
C41 . C42 . 1.391(6) yes
C41 . C46 . 1.375(6) yes
C42 . C43 . 1.375(7) yes
C42 . H421 . 0.935 no
C43 . C44 . 1.349(9) yes
C43 . H431 . 0.936 no
C44 . C45 . 1.377(9) yes
C44 . H441 . 0.929 no
C45 . C46 . 1.386(7) yes
C45 . H451 . 0.923 no
C46 . H461 . 0.925 no
C47 . C48 . 1.378(6) yes
C47 . C52 . 1.387(6) yes
C48 . C49 . 1.383(7) yes
C48 . H481 . 0.933 no
C49 . C50 . 1.368(7) yes
C49 . H491 . 0.923 no
C50 . C51 . 1.371(8) yes
C50 . H501 . 0.925 no
C51 . C52 . 1.382(7) yes
C51 . H511 . 0.922 no
C52 . H521 . 0.934 no
C53 . C54 . 1.382(6) yes
C53 . C58 . 1.385(7) yes
C54 . C55 . 1.385(7) yes
C54 . H541 . 0.925 no
C55 . C56 . 1.360(9) yes
C55 . H551 . 0.935 no
C56 . C57 . 1.373(9) yes
C56 . H561 . 0.928 no
C57 . C58 . 1.392(7) yes
C57 . H571 . 0.939 no
C58 . H581 . 0.934 no
C59 . O1 . 1.347(9) yes
C59 . H591 . 0.958 no
C59 . H592 . 0.962 no
C59 . H593 . 0.951 no
B1 . F1 . 1.376(8) yes
B1 . F2 . 1.398(8) yes
B1 . F3 . 1.416(9) yes
B1 . F4 . 1.344(8) yes
B1 . F5 . 1.376(8) yes
B1 . F6 . 1.350(8) yes
B1 . F7 . 1.371(8) yes
B1 . F8 . 1.409(8) yes
O1 . H11 . 0.812 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Cu1 . P1 . 95.17(4) yes
S1 . Cu1 . P2 . 109.43(5) yes
P1 . Cu1 . P2 . 107.85(4) yes
S1 . Cu1 . P3 . 110.78(4) yes
P1 . Cu1 . P3 . 113.37(4) yes
P2 . Cu1 . P3 . 117.86(4) yes
Cu1 . S1 . C1 . 113.99(16) yes
Cu1 . P1 . C5 . 117.13(14) yes
Cu1 . P1 . C11 . 114.73(14) yes
C5 . P1 . C11 . 102.33(19) yes
Cu1 . P1 . C17 . 115.21(13) yes
C5 . P1 . C17 . 102.27(18) yes
C11 . P1 . C17 . 103.20(19) yes
Cu1 . P2 . C23 . 119.48(16) yes
Cu1 . P2 . C29 . 109.48(14) yes
C23 . P2 . C29 . 104.2(2) yes
Cu1 . P2 . C35 . 115.92(15) yes
C23 . P2 . C35 . 102.6(2) yes
C29 . P2 . C35 . 103.4(2) yes
Cu1 . P3 . C41 . 113.46(14) yes
Cu1 . P3 . C47 . 115.09(14) yes
C41 . P3 . C47 . 102.3(2) yes
Cu1 . P3 . C53 . 118.99(15) yes
C41 . P3 . C53 . 102.0(2) yes
C47 . P3 . C53 . 102.8(2) yes
C1 . N1 . C2 . 118.3(5) yes
C1 . N2 . C4 . 122.2(5) yes
C1 . N2 . H594 . 119.4 no
C4 . N2 . H594 . 118.4 no
N2 . C1 . S1 . 117.9(4) yes
N2 . C1 . N1 . 118.9(4) yes
S1 . C1 . N1 . 123.2(3) yes
N1 . C2 . C3 . 123.9(6) yes
N1 . C2 . H21 . 117.7 no
C3 . C2 . H21 . 118.4 no
C2 . C3 . C4 . 116.7(5) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 122.1 no
C3 . C4 . N2 . 119.7(5) yes
C3 . C4 . H41 . 120.9 no
N2 . C4 . H41 . 119.4 no
P1 . C5 . C6 . 119.4(3) yes
P1 . C5 . C10 . 121.7(3) yes
C6 . C5 . C10 . 118.8(4) yes
C5 . C6 . C7 . 120.1(5) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 120.3(5) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 120.3(5) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 120.5 no
C8 . C9 . C10 . 120.0(5) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 119.8 no
C5 . C10 . C9 . 120.4(5) yes
C5 . C10 . H101 . 120.6 no
C9 . C10 . H101 . 119.1 no
P1 . C11 . C12 . 117.7(4) yes
P1 . C11 . C16 . 123.1(3) yes
C12 . C11 . C16 . 119.2(4) yes
C11 . C12 . C13 . 119.7(5) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 120.1(5) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 120.5(5) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 119.5 no
C14 . C15 . C16 . 120.2(6) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C11 . 120.3(5) yes
C15 . C16 . H161 . 120.6 no
C11 . C16 . H161 . 119.2 no
P1 . C17 . C18 . 117.9(3) yes
P1 . C17 . C22 . 123.6(3) yes
C18 . C17 . C22 . 118.5(4) yes
C17 . C18 . C19 . 121.1(4) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.1 no
C18 . C19 . C20 . 119.6(5) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 121.0 no
C19 . C20 . C21 . 120.0(5) yes
C19 . C20 . H201 . 120.6 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 120.8(5) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 119.4 no
C17 . C22 . C21 . 120.1(4) yes
C17 . C22 . H221 . 119.8 no
C21 . C22 . H221 . 120.1 no
P2 . C23 . C24 . 122.3(4) yes
P2 . C23 . C28 . 117.7(4) yes
C24 . C23 . C28 . 120.1(5) yes
C23 . C24 . C25 . 119.0(6) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 120.7(6) yes
C24 . C25 . H251 . 118.8 no
C26 . C25 . H251 . 120.5 no
C25 . C26 . C27 . 119.9(6) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.7(6) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C23 . 119.6(5) yes
C27 . C28 . H281 . 120.5 no
C23 . C28 . H281 . 119.9 no
P2 . C29 . C30 . 120.8(3) yes
P2 . C29 . C34 . 119.9(4) yes
C30 . C29 . C34 . 118.9(4) yes
C29 . C30 . C31 . 120.3(5) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 120.1(5) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 119.6(5) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 121.1(5) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.3 no
C29 . C34 . C33 . 119.9(5) yes
C29 . C34 . H341 . 120.1 no
C33 . C34 . H341 . 120.0 no
P2 . C35 . C36 . 124.1(4) yes
P2 . C35 . C40 . 118.1(4) yes
C36 . C35 . C40 . 117.8(5) yes
C35 . C36 . C37 . 120.4(6) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 119.6 no
C36 . C37 . C38 . 121.1(6) yes
C36 . C37 . H371 . 119.2 no
C38 . C37 . H371 . 119.7 no
C37 . C38 . C39 . 119.1(6) yes
C37 . C38 . H381 . 120.4 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 120.2(6) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 119.6 no
C39 . C40 . C35 . 121.3(6) yes
C39 . C40 . H401 . 119.6 no
C35 . C40 . H401 . 119.1 no
P3 . C41 . C42 . 123.3(4) yes
P3 . C41 . C46 . 118.3(4) yes
C42 . C41 . C46 . 118.4(5) yes
C41 . C42 . C43 . 120.4(6) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.4(6) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.6 no
C43 . C44 . C45 . 120.7(5) yes
C43 . C44 . H441 . 119.7 no
C45 . C44 . H441 . 119.6 no
C44 . C45 . C46 . 119.1(6) yes
C44 . C45 . H451 . 121.0 no
C46 . C45 . H451 . 119.8 no
C45 . C46 . C41 . 120.9(5) yes
C45 . C46 . H461 . 119.9 no
C41 . C46 . H461 . 119.2 no
P3 . C47 . C48 . 117.9(3) yes
P3 . C47 . C52 . 123.2(3) yes
C48 . C47 . C52 . 118.9(4) yes
C47 . C48 . C49 . 120.0(5) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . C50 . 120.9(5) yes
C48 . C49 . H491 . 119.3 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 119.5(5) yes
C49 . C50 . H501 . 120.3 no
C51 . C50 . H501 . 120.3 no
C50 . C51 . C52 . 120.3(5) yes
C50 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 119.7 no
C47 . C52 . C51 . 120.4(5) yes
C47 . C52 . H521 . 119.7 no
C51 . C52 . H521 . 119.9 no
P3 . C53 . C54 . 122.4(4) yes
P3 . C53 . C58 . 117.7(4) yes
C54 . C53 . C58 . 119.9(5) yes
C53 . C54 . C55 . 119.6(5) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 120.4 no
C54 . C55 . C56 . 121.1(6) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 119.4 no
C55 . C56 . C57 . 119.5(6) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 120.7 no
C56 . C57 . C58 . 120.9(6) yes
C56 . C57 . H571 . 119.5 no
C58 . C57 . H571 . 119.6 no
C57 . C58 . C53 . 119.0(5) yes
C57 . C58 . H581 . 120.7 no
C53 . C58 . H581 . 120.2 no
O1 . C59 . H591 . 109.1 no
O1 . C59 . H592 . 108.2 no
H591 . C59 . H592 . 109.8 no
O1 . C59 . H593 . 111.3 no
H591 . C59 . H593 . 107.8 no
H592 . C59 . H593 . 110.6 no
F1 . B1 . F2 . 108.0(6) yes
F1 . B1 . F3 . 111.9(7) yes
F2 . B1 . F3 . 105.8(6) yes
F1 . B1 . F4 . 111.0(6) yes
F2 . B1 . F4 . 109.8(6) yes
F3 . B1 . F4 . 110.2(6) yes
F5 . B1 . F6 . 112.5(6) yes
F5 . B1 . F7 . 106.0(6) yes
F6 . B1 . F7 . 113.9(7) yes
F5 . B1 . F8 . 108.4(6) yes
F6 . B1 . F8 . 110.5(7) yes
F7 . B1 . F8 . 105.0(6) yes
C59 . O1 . H11 . 126.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C40 . H401 . N1 . 142.21(17) 0.928 2.526 3.309(8) yes
N2 . H594 . O1 . 170.9(2) 0.851 1.872 2.716(8) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/02/15 at 18:30:07
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CU   (    1 ,X'S,U'S)  UNTIL B    (    1 ) 
CONT F    (    1 ,X'S,U[ISO])  UNTIL F    (    8 ) 
CONT O    (    1 ,X'S,U'S) 
RIDE N   (   2,X'S) H   ( 594,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) H   ( 593,X'S) 
RIDE O   (   1,X'S) H   (  11,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/02/15 at 18:30:07
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(1) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(2) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(3) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(4) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(5) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(7) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(6) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(2) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(3) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(2) TO B(1) TO F(3) 
ANGLE 109.000000 , 1.00000 = F(2) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(3) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(6) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(7) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(6) TO B(1) TO F(7) 
ANGLE 109.000000 , 1.00000 = F(6) TO B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(7) TO B(1) TO F(8) 
END                                                                             
;

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc136k84
_database_code_depnum_ccdc_archive 'CCDC 1019195'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_audit_creation_method           CRYSTALS_ver_14.40
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.7507(4)
_cell_length_b                   14.0470(5)
_cell_length_c                   16.5484(6)
_cell_angle_alpha                91.487(2)
_cell_angle_beta                 111.143(2)
_cell_angle_gamma                92.621(2)
_cell_volume                     2758.68(17)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2
_chemical_formula_moiety         'C61 H57 Ag1 N3 O4 P3 S1'

# Given Formula = C40 H20 Ag2 N6 O6 P6 S2 
# Dc =      1.38 Fooo =   1168.00 Mu =     10.03 M =   1146.35
# Found Formula = C61 H57 Ag1 N3 O4 P3 S1 
# Dc =      1.36 FOOO =   1168.00 Mu =      5.40 M =   1129.00

_chemical_formula_sum            'C61 H57 Ag1 N3 O4 P3 S1'
_chemical_compound_source        ?
_chemical_formula_weight         1129.00


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      295
_exptl_crystal_size_min          0.320
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_max          0.450

_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.540

# Sheldrick geometric approximatio 0.84 0.84 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75227
_reflns_number_total             14469
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14469 
# Theoretical number of reflections is about 31303 


_diffrn_reflns_theta_min         1.321
_diffrn_reflns_theta_max         29.798
_diffrn_measured_fraction_theta_max 0.916

_diffrn_reflns_theta_full        25.030
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              -19
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              22


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.61
_refine_diff_density_max         1.51


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         8754
_refine_ls_number_restraints     0
_refine_ls_number_parameters     658
_refine_ls_wR_factor_ref         0.0970
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_shift/su_max          0.0010022
_refine_ls_shift/su_mean         0.0000231


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0987
_refine_ls_wR_factor_all         0.1148

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8754
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_gt          0.0970


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept Unit Weights 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.39987(3) 0.29898(2) 0.72251(2) 0.0326 1.0000 Uani . . . . . .
S1 S 0.53356(9) 0.45161(8) 0.74724(8) 0.0415 1.0000 Uani . . . . . .
P1 P 0.45419(9) 0.17340(7) 0.63548(7) 0.0283 1.0000 Uani . . . . . .
P2 P 0.22729(8) 0.38985(7) 0.63180(7) 0.0286 1.0000 Uani . . . . . .
P3 P 0.36065(9) 0.24386(8) 0.85419(7) 0.0312 1.0000 Uani . . . . . .
N1 N 0.6986(3) 0.3323(3) 0.8035(2) 0.0368 1.0000 Uani . . . . . .
N2 N 0.7481(3) 0.4955(2) 0.8265(2) 0.0343 1.0000 Uani . . . . . .
N3 N 1.0396(5) 0.1897(4) 1.0668(4) 0.0735 1.0000 Uani . . . . . .
C1 C 0.6684(3) 0.4210(3) 0.7949(3) 0.0314 1.0000 Uani . . . . . .
C2 C 0.8580(3) 0.4812(3) 0.8715(3) 0.0376 1.0000 Uani . . . . . .
C3 C 0.8910(4) 0.3900(3) 0.8832(3) 0.0402 1.0000 Uani . . . . . .
C4 C 0.8078(4) 0.3160(3) 0.8475(3) 0.0385 1.0000 Uani . . . . . .
C5 C 0.9279(3) 0.5589(3) 0.9021(3) 0.0418 1.0000 Uani . . . . . .
C6 C 0.8336(4) 0.2255(3) 0.8563(3) 0.0402 1.0000 Uani . . . . . .
C7 C 0.5709(4) 0.1003(3) 0.6925(3) 0.0373 1.0000 Uani . . . . . .
C8 C 0.5780(5) 0.0710(4) 0.7739(4) 0.0525 1.0000 Uani . . . . . .
C9 C 0.6642(6) 0.0131(4) 0.8186(4) 0.0696 1.0000 Uani . . . . . .
C10 C 0.7422(5) -0.0128(4) 0.7845(5) 0.0765 1.0000 Uani . . . . . .
C11 C 0.7363(5) 0.0170(4) 0.7054(5) 0.0714 1.0000 Uani . . . . . .
C12 C 0.6498(4) 0.0733(4) 0.6583(4) 0.0516 1.0000 Uani . . . . . .
C13 C 0.4905(3) 0.2195(3) 0.5466(3) 0.0325 1.0000 Uani . . . . . .
C14 C 0.5635(4) 0.2992(3) 0.5632(3) 0.0455 1.0000 Uani . . . . . .
C15 C 0.5892(5) 0.3388(4) 0.4968(4) 0.0605 1.0000 Uani . . . . . .
C16 C 0.5422(5) 0.3004(4) 0.4135(4) 0.0608 1.0000 Uani . . . . . .
C17 C 0.4707(5) 0.2206(4) 0.3965(3) 0.0581 1.0000 Uani . . . . . .
C18 C 0.4456(4) 0.1795(3) 0.4627(3) 0.0453 1.0000 Uani . . . . . .
C19 C 0.3391(4) 0.0849(3) 0.5813(3) 0.0360 1.0000 Uani . . . . . .
C20 C 0.3509(5) -0.0128(4) 0.5847(4) 0.0568 1.0000 Uani . . . . . .
C21 C 0.2579(7) -0.0746(5) 0.5431(5) 0.0842 1.0000 Uani . . . . . .
C22 C 0.1557(7) -0.0412(6) 0.4985(5) 0.0940 1.0000 Uani . . . . . .
C23 C 0.1435(5) 0.0547(5) 0.4936(5) 0.0808 1.0000 Uani . . . . . .
C24 C 0.2357(4) 0.1178(4) 0.5353(4) 0.0557 1.0000 Uani . . . . . .
C25 C 0.2015(3) 0.3800(3) 0.5159(3) 0.0322 1.0000 Uani . . . . . .
C26 C 0.2902(4) 0.4028(4) 0.4893(3) 0.0485 1.0000 Uani . . . . . .
C27 C 0.2749(6) 0.3917(5) 0.4017(4) 0.0682 1.0000 Uani . . . . . .
C28 C 0.1745(6) 0.3560(5) 0.3430(4) 0.0756 1.0000 Uani . . . . . .
C29 C 0.0862(6) 0.3327(5) 0.3689(4) 0.0681 1.0000 Uani . . . . . .
C30 C 0.0992(4) 0.3456(4) 0.4553(3) 0.0479 1.0000 Uani . . . . . .
C31 C 0.0918(3) 0.3540(3) 0.6397(2) 0.0296 1.0000 Uani . . . . . .
C32 C 0.0700(4) 0.2584(3) 0.6490(3) 0.0391 1.0000 Uani . . . . . .
C33 C -0.0272(5) 0.2278(4) 0.6623(3) 0.0508 1.0000 Uani . . . . . .
C34 C -0.1041(4) 0.2927(4) 0.6651(4) 0.0583 1.0000 Uani . . . . . .
C35 C -0.0839(4) 0.3873(4) 0.6551(4) 0.0556 1.0000 Uani . . . . . .
C36 C 0.0138(4) 0.4185(3) 0.6432(3) 0.0415 1.0000 Uani . . . . . .
C37 C 0.2394(3) 0.5180(3) 0.6567(3) 0.0312 1.0000 Uani . . . . . .
C38 C 0.1944(4) 0.5838(3) 0.5938(3) 0.0434 1.0000 Uani . . . . . .
C39 C 0.2000(4) 0.6793(4) 0.6163(4) 0.0586 1.0000 Uani . . . . . .
C40 C 0.2512(5) 0.7104(4) 0.7014(5) 0.0696 1.0000 Uani . . . . . .
C41 C 0.2979(5) 0.6467(4) 0.7651(4) 0.0636 1.0000 Uani . . . . . .
C42 C 0.2926(4) 0.5506(4) 0.7421(3) 0.0458 1.0000 Uani . . . . . .
C43 C 0.2508(4) 0.1492(3) 0.8354(3) 0.0370 1.0000 Uani . . . . . .
C44 C 0.2362(4) 0.0815(3) 0.7683(3) 0.0437 1.0000 Uani . . . . . .
C45 C 0.1545(5) 0.0073(4) 0.7512(4) 0.0588 1.0000 Uani . . . . . .
C46 C 0.0887(5) -0.0003(4) 0.8005(5) 0.0668 1.0000 Uani . . . . . .
C47 C 0.1017(5) 0.0653(4) 0.8664(5) 0.0662 1.0000 Uani . . . . . .
C48 C 0.1819(4) 0.1405(4) 0.8840(4) 0.0510 1.0000 Uani . . . . . .
C49 C 0.3151(4) 0.3432(3) 0.9043(3) 0.0341 1.0000 Uani . . . . . .
C50 C 0.2074(4) 0.3744(4) 0.8627(3) 0.0454 1.0000 Uani . . . . . .
C51 C 0.1770(5) 0.4584(4) 0.8909(4) 0.0555 1.0000 Uani . . . . . .
C52 C 0.2511(5) 0.5105(4) 0.9618(4) 0.0625 1.0000 Uani . . . . . .
C53 C 0.3557(5) 0.4790(4) 1.0049(4) 0.0619 1.0000 Uani . . . . . .
C54 C 0.3881(4) 0.3958(4) 0.9759(3) 0.0493 1.0000 Uani . . . . . .
C55 C 0.4820(4) 0.2023(3) 0.9420(3) 0.0389 1.0000 Uani . . . . . .
C56 C 0.4721(5) 0.1426(4) 1.0035(4) 0.0613 1.0000 Uani . . . . . .
C57 C 0.5672(7) 0.1127(5) 1.0676(4) 0.0839 1.0000 Uani . . . . . .
C58 C 0.6710(7) 0.1425(5) 1.0699(4) 0.0799 1.0000 Uani . . . . . .
C59 C 0.6827(5) 0.2022(6) 1.0092(4) 0.0776 1.0000 Uani . . . . . .
C60 C 0.5875(4) 0.2318(4) 0.9441(3) 0.0579 1.0000 Uani . . . . . .
C61 C 0.6295(7) 0.7270(5) 0.8420(5) 0.0893 1.0000 Uani . . . . . .
O1 O 1.0621(5) 0.2461(4) 1.0195(4) 0.0994 1.0000 Uani . . . . . .
O2 O 1.0913(5) 0.1989(4) 1.1459(4) 0.1092 1.0000 Uani . . . . . .
O3 O 0.9717(6) 0.1253(5) 1.0327(5) 0.1466 1.0000 Uani . . . . . .
O4 O 0.7078(4) 0.6908(3) 0.8120(3) 0.0771 1.0000 Uani . . . . . .
H21 H 0.7268 0.5517 0.8193 0.0440 1.0000 Uiso R . . . . .
H31 H 0.9651 0.3775 0.9129 0.0498 1.0000 Uiso R . . . . .
H41 H 0.7681 0.7203 0.8388 0.1181 1.0000 Uiso R . . . . .
H51 H 0.9906 0.5454 0.9465 0.0600 1.0000 Uiso R . . . . .
H52 H 0.9468 0.5802 0.8597 0.0608 1.0000 Uiso R . . . . .
H53 H 0.8940 0.6050 0.9188 0.0601 1.0000 Uiso R . . . . .
H61 H 0.8844 0.2153 0.9086 0.0582 1.0000 Uiso R . . . . .
H62 H 0.7724 0.1867 0.8465 0.0576 1.0000 Uiso R . . . . .
H63 H 0.8646 0.2100 0.8188 0.0589 1.0000 Uiso R . . . . .
H81 H 0.5256 0.0891 0.7976 0.0648 1.0000 Uiso R . . . . .
H91 H 0.6683 -0.0071 0.8729 0.0849 1.0000 Uiso R . . . . .
H101 H 0.8002 -0.0506 0.8152 0.0919 1.0000 Uiso R . . . . .
H111 H 0.7895 -0.0005 0.6822 0.0881 1.0000 Uiso R . . . . .
H121 H 0.6452 0.0924 0.6036 0.0636 1.0000 Uiso R . . . . .
H141 H 0.5952 0.3269 0.6197 0.0560 1.0000 Uiso R . . . . .
H151 H 0.6393 0.3921 0.5088 0.0740 1.0000 Uiso R . . . . .
H161 H 0.5583 0.3284 0.3688 0.0728 1.0000 Uiso R . . . . .
H171 H 0.4389 0.1938 0.3407 0.0740 1.0000 Uiso R . . . . .
H181 H 0.3970 0.1251 0.4508 0.0557 1.0000 Uiso R . . . . .
H201 H 0.4207 -0.0362 0.6153 0.0702 1.0000 Uiso R . . . . .
H211 H 0.2662 -0.1401 0.5464 0.1058 1.0000 Uiso R . . . . .
H221 H 0.0944 -0.0834 0.4718 0.1141 1.0000 Uiso R . . . . .
H231 H 0.0740 0.0776 0.4621 0.0971 1.0000 Uiso R . . . . .
H241 H 0.2277 0.1826 0.5321 0.0691 1.0000 Uiso R . . . . .
H261 H 0.3594 0.4256 0.5298 0.0568 1.0000 Uiso R . . . . .
H271 H 0.3337 0.4082 0.3835 0.0799 1.0000 Uiso R . . . . .
H281 H 0.1665 0.3467 0.2854 0.0930 1.0000 Uiso R . . . . .
H291 H 0.0184 0.3089 0.3289 0.0831 1.0000 Uiso R . . . . .
H301 H 0.0395 0.3298 0.4729 0.0599 1.0000 Uiso R . . . . .
H321 H 0.1210 0.2131 0.6471 0.0482 1.0000 Uiso R . . . . .
H331 H -0.0407 0.1631 0.6695 0.0628 1.0000 Uiso R . . . . .
H341 H -0.1696 0.2724 0.6737 0.0709 1.0000 Uiso R . . . . .
H351 H -0.1351 0.4313 0.6580 0.0700 1.0000 Uiso R . . . . .
H361 H 0.0270 0.4827 0.6376 0.0500 1.0000 Uiso R . . . . .
H381 H 0.1608 0.5632 0.5360 0.0527 1.0000 Uiso R . . . . .
H391 H 0.1691 0.7227 0.5736 0.0730 1.0000 Uiso R . . . . .
H401 H 0.2558 0.7745 0.7167 0.0850 1.0000 Uiso R . . . . .
H411 H 0.3320 0.6682 0.8229 0.0790 1.0000 Uiso R . . . . .
H421 H 0.3255 0.5078 0.7847 0.0569 1.0000 Uiso R . . . . .
H441 H 0.2822 0.0862 0.7358 0.0564 1.0000 Uiso R . . . . .
H451 H 0.1446 -0.0368 0.7056 0.0728 1.0000 Uiso R . . . . .
H461 H 0.0341 -0.0504 0.7891 0.0817 1.0000 Uiso R . . . . .
H471 H 0.0561 0.0599 0.8992 0.0830 1.0000 Uiso R . . . . .
H481 H 0.1898 0.1847 0.9292 0.0629 1.0000 Uiso R . . . . .
H501 H 0.1557 0.3384 0.8153 0.0566 1.0000 Uiso R . . . . .
H511 H 0.1059 0.4806 0.8607 0.0676 1.0000 Uiso R . . . . .
H521 H 0.2303 0.5675 0.9802 0.0749 1.0000 Uiso R . . . . .
H531 H 0.4058 0.5131 1.0543 0.0759 1.0000 Uiso R . . . . .
H541 H 0.4598 0.3749 1.0050 0.0588 1.0000 Uiso R . . . . .
H561 H 0.4007 0.1220 1.0024 0.0749 1.0000 Uiso R . . . . .
H571 H 0.5597 0.0718 1.1090 0.1011 1.0000 Uiso R . . . . .
H581 H 0.7346 0.1225 1.1126 0.0999 1.0000 Uiso R . . . . .
H591 H 0.7538 0.2229 1.0119 0.0979 1.0000 Uiso R . . . . .
H601 H 0.5954 0.2723 0.9027 0.0688 1.0000 Uiso R . . . . .
H611 H 0.6632 0.7391 0.9035 0.1391 1.0000 Uiso R . . . . .
H612 H 0.6044 0.7850 0.8148 0.1391 1.0000 Uiso R . . . . .
H613 H 0.5665 0.6816 0.8291 0.1390 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . S1 . 2.6052(11) yes
Ag1 . P1 . 2.5228(10) yes
Ag1 . P2 . 2.5881(10) yes
Ag1 . P3 . 2.5370(11) yes
S1 . C1 . 1.695(4) yes
P1 . C7 . 1.827(5) yes
P1 . C13 . 1.819(4) yes
P1 . C19 . 1.824(4) yes
P2 . C25 . 1.826(4) yes
P2 . C31 . 1.827(4) yes
P2 . C37 . 1.823(4) yes
P3 . C43 . 1.822(4) yes
P3 . C49 . 1.826(4) yes
P3 . C55 . 1.831(5) yes
N1 . C1 . 1.316(5) yes
N1 . C4 . 1.353(6) yes
N2 . C1 . 1.376(5) yes
N2 . C2 . 1.356(5) yes
N2 . H21 . 0.844 no
N3 . O1 . 1.222(7) yes
N3 . O2 . 1.236(7) yes
N3 . O3 . 1.198(7) yes
C2 . C3 . 1.363(6) yes
C2 . C5 . 1.341(6) yes
C3 . C4 . 1.403(6) yes
C3 . H31 . 0.922 no
C4 . C6 . 1.327(6) yes
C5 . H51 . 0.902 no
C5 . H52 . 0.876 no
C5 . H53 . 0.886 no
C6 . H61 . 0.895 no
C6 . H62 . 0.893 no
C6 . H63 . 0.875 no
C7 . C8 . 1.391(7) yes
C7 . C12 . 1.383(6) yes
C8 . C9 . 1.394(7) yes
C8 . H81 . 0.930 no
C9 . C10 . 1.366(9) yes
C9 . H91 . 0.934 no
C10 . C11 . 1.362(9) yes
C10 . H101 . 0.931 no
C11 . C12 . 1.393(7) yes
C11 . H111 . 0.931 no
C12 . H121 . 0.934 no
C13 . C14 . 1.378(6) yes
C13 . C18 . 1.389(6) yes
C14 . C15 . 1.378(7) yes
C14 . H141 . 0.939 no
C15 . C16 . 1.373(8) yes
C15 . H151 . 0.930 no
C16 . C17 . 1.368(8) yes
C16 . H161 . 0.929 no
C17 . C18 . 1.381(7) yes
C17 . H171 . 0.925 no
C18 . H181 . 0.931 no
C19 . C20 . 1.388(6) yes
C19 . C24 . 1.371(7) yes
C20 . C21 . 1.386(8) yes
C20 . H201 . 0.931 no
C21 . C22 . 1.358(11) yes
C21 . H211 . 0.932 no
C22 . C23 . 1.365(10) yes
C22 . H221 . 0.923 no
C23 . C24 . 1.390(7) yes
C23 . H231 . 0.929 no
C24 . H241 . 0.922 no
C25 . C26 . 1.381(6) yes
C25 . C30 . 1.383(6) yes
C26 . C27 . 1.395(8) yes
C26 . H261 . 0.931 no
C27 . C28 . 1.361(9) yes
C27 . H271 . 0.925 no
C28 . C29 . 1.371(9) yes
C28 . H281 . 0.927 no
C29 . C30 . 1.384(7) yes
C29 . H291 . 0.920 no
C30 . H301 . 0.928 no
C31 . C32 . 1.383(6) yes
C31 . C36 . 1.390(6) yes
C32 . C33 . 1.387(7) yes
C32 . H321 . 0.937 no
C33 . C34 . 1.380(8) yes
C33 . H331 . 0.936 no
C34 . C35 . 1.368(8) yes
C34 . H341 . 0.931 no
C35 . C36 . 1.385(6) yes
C35 . H351 . 0.931 no
C36 . H361 . 0.924 no
C37 . C38 . 1.390(6) yes
C37 . C42 . 1.383(6) yes
C38 . C39 . 1.374(7) yes
C38 . H381 . 0.929 no
C39 . C40 . 1.371(9) yes
C39 . H391 . 0.932 no
C40 . C41 . 1.382(9) yes
C40 . H401 . 0.923 no
C41 . C42 . 1.384(7) yes
C41 . H411 . 0.933 no
C42 . H421 . 0.931 no
C43 . C44 . 1.396(6) yes
C43 . C48 . 1.393(6) yes
C44 . C45 . 1.387(7) yes
C44 . H441 . 0.929 no
C45 . C46 . 1.368(8) yes
C45 . H451 . 0.933 no
C46 . C47 . 1.368(9) yes
C46 . H461 . 0.932 no
C47 . C48 . 1.384(7) yes
C47 . H471 . 0.930 no
C48 . H481 . 0.933 no
C49 . C50 . 1.393(6) yes
C49 . C54 . 1.383(6) yes
C50 . C51 . 1.379(7) yes
C50 . H501 . 0.939 no
C51 . C52 . 1.377(8) yes
C51 . H511 . 0.936 no
C52 . C53 . 1.366(8) yes
C52 . H521 . 0.934 no
C53 . C54 . 1.388(7) yes
C53 . H531 . 0.939 no
C54 . H541 . 0.931 no
C55 . C56 . 1.372(7) yes
C55 . C60 . 1.376(7) yes
C56 . C57 . 1.383(8) yes
C56 . H561 . 0.936 no
C57 . C58 . 1.357(10) yes
C57 . H571 . 0.933 no
C58 . C59 . 1.369(10) yes
C58 . H581 . 0.924 no
C59 . C60 . 1.390(8) yes
C59 . H591 . 0.925 no
C60 . H601 . 0.933 no
C61 . O4 . 1.376(7) yes
C61 . H611 . 0.959 no
C61 . H612 . 0.953 no
C61 . H613 . 0.959 no
O4 . H41 . 0.821 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ag1 . P1 . 109.92(4) yes
S1 . Ag1 . P2 . 91.65(4) yes
P1 . Ag1 . P2 . 113.67(4) yes
S1 . Ag1 . P3 . 115.93(4) yes
P1 . Ag1 . P3 . 116.62(4) yes
P2 . Ag1 . P3 . 106.38(4) yes
Ag1 . S1 . C1 . 108.73(15) yes
Ag1 . P1 . C7 . 118.20(15) yes
Ag1 . P1 . C13 . 114.17(14) yes
C7 . P1 . C13 . 104.1(2) yes
Ag1 . P1 . C19 . 112.53(14) yes
C7 . P1 . C19 . 103.0(2) yes
C13 . P1 . C19 . 103.2(2) yes
Ag1 . P2 . C25 . 112.26(13) yes
Ag1 . P2 . C31 . 117.14(13) yes
C25 . P2 . C31 . 104.50(19) yes
Ag1 . P2 . C37 . 114.81(13) yes
C25 . P2 . C37 . 104.15(19) yes
C31 . P2 . C37 . 102.55(18) yes
Ag1 . P3 . C43 . 116.81(15) yes
Ag1 . P3 . C49 . 109.84(14) yes
C43 . P3 . C49 . 104.8(2) yes
Ag1 . P3 . C55 . 115.44(15) yes
C43 . P3 . C55 . 104.5(2) yes
C49 . P3 . C55 . 104.2(2) yes
C1 . N1 . C4 . 118.8(4) yes
C1 . N2 . C2 . 122.1(4) yes
C1 . N2 . H21 . 118.3 no
C2 . N2 . H21 . 119.6 no
O1 . N3 . O2 . 119.0(6) yes
O1 . N3 . O3 . 117.4(7) yes
O2 . N3 . O3 . 123.5(7) yes
N2 . C1 . S1 . 115.9(3) yes
N2 . C1 . N1 . 120.2(4) yes
S1 . C1 . N1 . 123.9(3) yes
N2 . C2 . C3 . 118.9(4) yes
N2 . C2 . C5 . 117.2(4) yes
C3 . C2 . C5 . 124.0(4) yes
C2 . C3 . C4 . 117.3(4) yes
C2 . C3 . H31 . 121.3 no
C4 . C3 . H31 . 121.4 no
C3 . C4 . N1 . 122.6(4) yes
C3 . C4 . C6 . 120.7(4) yes
N1 . C4 . C6 . 116.6(4) yes
C2 . C5 . H51 . 111.6 no
C2 . C5 . H52 . 107.8 no
H51 . C5 . H52 . 109.1 no
C2 . C5 . H53 . 111.3 no
H51 . C5 . H53 . 109.7 no
H52 . C5 . H53 . 107.2 no
C4 . C6 . H61 . 112.4 no
C4 . C6 . H62 . 111.4 no
H61 . C6 . H62 . 109.3 no
C4 . C6 . H63 . 109.0 no
H61 . C6 . H63 . 106.0 no
H62 . C6 . H63 . 108.5 no
P1 . C7 . C8 . 117.0(4) yes
P1 . C7 . C12 . 123.1(4) yes
C8 . C7 . C12 . 119.9(5) yes
C7 . C8 . C9 . 118.8(5) yes
C7 . C8 . H81 . 120.5 no
C9 . C8 . H81 . 120.7 no
C8 . C9 . C10 . 121.0(6) yes
C8 . C9 . H91 . 118.6 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . C11 . 120.3(5) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 120.0(6) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C7 . 120.0(6) yes
C11 . C12 . H121 . 119.7 no
C7 . C12 . H121 . 120.3 no
P1 . C13 . C14 . 118.2(3) yes
P1 . C13 . C18 . 122.9(3) yes
C14 . C13 . C18 . 118.8(4) yes
C13 . C14 . C15 . 120.0(5) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 120.8(5) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 119.6(5) yes
C15 . C16 . H161 . 120.5 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 120.0(5) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 119.6 no
C13 . C18 . C17 . 120.6(5) yes
C13 . C18 . H181 . 119.7 no
C17 . C18 . H181 . 119.7 no
P1 . C19 . C20 . 123.6(4) yes
P1 . C19 . C24 . 117.6(4) yes
C20 . C19 . C24 . 118.9(5) yes
C19 . C20 . C21 . 119.5(6) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 121.1(6) yes
C20 . C21 . H211 . 119.0 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 120.0(6) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 119.7(7) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.3 no
C23 . C24 . C19 . 120.9(6) yes
C23 . C24 . H241 . 119.9 no
C19 . C24 . H241 . 119.2 no
P2 . C25 . C26 . 118.0(4) yes
P2 . C25 . C30 . 122.4(3) yes
C26 . C25 . C30 . 119.5(4) yes
C25 . C26 . C27 . 119.5(5) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.6 no
C26 . C27 . C28 . 120.4(6) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.4(6) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 119.8(6) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C25 . 120.3(5) yes
C29 . C30 . H301 . 119.9 no
C25 . C30 . H301 . 119.8 no
P2 . C31 . C32 . 117.8(3) yes
P2 . C31 . C36 . 123.4(3) yes
C32 . C31 . C36 . 118.6(4) yes
C31 . C32 . C33 . 120.6(4) yes
C31 . C32 . H321 . 120.7 no
C33 . C32 . H321 . 118.7 no
C32 . C33 . C34 . 120.1(5) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 119.9(5) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.3(5) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.8 no
C31 . C36 . C35 . 120.6(5) yes
C31 . C36 . H361 . 120.1 no
C35 . C36 . H361 . 119.3 no
P2 . C37 . C38 . 122.7(4) yes
P2 . C37 . C42 . 118.5(3) yes
C38 . C37 . C42 . 118.8(4) yes
C37 . C38 . C39 . 120.8(5) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.5 no
C38 . C39 . C40 . 119.8(5) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . C41 . 120.7(5) yes
C39 . C40 . H401 . 120.2 no
C41 . C40 . H401 . 119.1 no
C40 . C41 . C42 . 119.3(6) yes
C40 . C41 . H411 . 120.2 no
C42 . C41 . H411 . 120.5 no
C41 . C42 . C37 . 120.7(5) yes
C41 . C42 . H421 . 119.4 no
C37 . C42 . H421 . 119.9 no
P3 . C43 . C44 . 117.4(3) yes
P3 . C43 . C48 . 123.9(4) yes
C44 . C43 . C48 . 118.7(4) yes
C43 . C44 . C45 . 120.2(5) yes
C43 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 120.4 no
C44 . C45 . C46 . 120.0(6) yes
C44 . C45 . H451 . 119.4 no
C46 . C45 . H451 . 120.5 no
C45 . C46 . C47 . 120.6(5) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 119.3 no
C46 . C47 . C48 . 120.2(6) yes
C46 . C47 . H471 . 120.0 no
C48 . C47 . H471 . 119.8 no
C43 . C48 . C47 . 120.2(5) yes
C43 . C48 . H481 . 120.5 no
C47 . C48 . H481 . 119.3 no
P3 . C49 . C50 . 118.7(3) yes
P3 . C49 . C54 . 122.2(4) yes
C50 . C49 . C54 . 118.7(4) yes
C49 . C50 . C51 . 120.0(5) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 120.1 no
C50 . C51 . C52 . 120.6(5) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 119.9 no
C51 . C52 . C53 . 120.0(5) yes
C51 . C52 . H521 . 120.1 no
C53 . C52 . H521 . 119.9 no
C52 . C53 . C54 . 119.9(5) yes
C52 . C53 . H531 . 120.5 no
C54 . C53 . H531 . 119.6 no
C53 . C54 . C49 . 120.8(5) yes
C53 . C54 . H541 . 119.8 no
C49 . C54 . H541 . 119.4 no
P3 . C55 . C56 . 123.2(4) yes
P3 . C55 . C60 . 117.3(4) yes
C56 . C55 . C60 . 119.5(5) yes
C55 . C56 . C57 . 120.4(6) yes
C55 . C56 . H561 . 120.0 no
C57 . C56 . H561 . 119.6 no
C56 . C57 . C58 . 120.0(6) yes
C56 . C57 . H571 . 119.8 no
C58 . C57 . H571 . 120.2 no
C57 . C58 . C59 . 120.5(6) yes
C57 . C58 . H581 . 120.0 no
C59 . C58 . H581 . 119.4 no
C58 . C59 . C60 . 119.8(6) yes
C58 . C59 . H591 . 119.9 no
C60 . C59 . H591 . 120.4 no
C59 . C60 . C55 . 119.8(5) yes
C59 . C60 . H601 . 119.8 no
C55 . C60 . H601 . 120.4 no
O4 . C61 . H611 . 109.3 no
O4 . C61 . H612 . 109.9 no
H611 . C61 . H612 . 109.4 no
O4 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 109.4 no
H612 . C61 . H613 . 109.4 no
C61 . O4 . H41 . 106.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O4 . 168.99(16) 0.844 1.981 2.815(8) yes
O4 . H41 . O1 2_767 149.45(16) 0.821 2.567 3.301(8) yes
O4 . H41 . O2 2_767 156.4(2) 0.821 2.009 2.782(8) yes
C5 . H53 . O1 2_767 138.18(18) 0.886 2.258 2.978(8) yes
C6 . H61 . O1 . 151.75(17) 0.895 2.358 3.174(8) yes
C6 . H61 . O3 . 155.23(18) 0.895 2.381 3.215(8) yes
C10 . H101 . O2 2_757 157.7(2) 0.931 2.522 3.401(8) yes
C60 . H601 . N1 . 151.96(15) 0.933 2.581 3.433(8) yes


####################################################################### 
# 
# 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_global
_audit_block_doi                 10.5517/cc136k95
_database_code_depnum_ccdc_archive 'CCDC 1019196'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_audit_creation_date             15-02-23
_audit_creation_method           CRYSTALS_ver_14.40
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.6902(6)
_cell_length_b                   13.9321(6)
_cell_length_c                   16.2986(8)
_cell_angle_alpha                90.674(3)
_cell_angle_beta                 109.412(3)
_cell_angle_gamma                91.674(2)
_cell_volume                     2715.9(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C59 H55 Ag1 N5 O4 P3 S1 
# Dc =      1.38 Fooo =   1136.00 Mu =      5.50 M =   1130.97
# Found Formula = C59 H53 Ag1 N3 O4 P3 S1 
# Dc =      1.35 FOOO =   1136.00 Mu =      5.47 M =   1100.94

_chemical_formula_sum            'C59 H53 Ag1 N3 O4 P3 S1'
_chemical_formula_moiety         'C59 H53 Ag1 N3 O4 P3 S1'
_chemical_compound_source        ?
_chemical_formula_weight         1100.94


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.232
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_max          0.340

_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.547

# Sheldrick geometric approximatio 0.87 0.88 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            100427
_reflns_number_total             20603
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 20603 
# Number of reflections with Friedels Law is 20603 
# Theoretical number of reflections is about 13737 


_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         33.323
_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        32.323
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -19
_reflns_limit_h_max              18
_reflns_limit_k_min              -21
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              25


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         1.20


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     28
_refine_ls_number_parameters     637
_refine_ls_wR_factor_ref         0.0755
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0007902
_refine_ls_shift/su_mean         0.0000211


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0777
_refine_ls_wR_factor_all         0.0917

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8784
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_gt          0.0755

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.27 2.48 0.919 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.394702(19) 0.293994(17) 0.724891(16) 0.0292 1.0000 Uani . . . . . .
S1 S 0.53502(8) 0.44362(7) 0.75973(7) 0.0513 1.0000 Uani . . . . . .
P1 P 0.45791(6) 0.17092(5) 0.63969(5) 0.0297 1.0000 Uani . . . . . .
P2 P 0.34612(6) 0.24348(6) 0.85728(5) 0.0338 1.0000 Uani . . . . . .
P3 P 0.22794(6) 0.38766(6) 0.63143(5) 0.0293 1.0000 Uani . . . . . .
N1 N 0.7505(3) 0.4712(2) 0.8353(2) 0.0544 1.0000 Uani . . . . . .
N2 N 0.6917(3) 0.3123(3) 0.8031(2) 0.0592 1.0000 Uani . . . . . .
C1 C 0.6661(3) 0.4050(3) 0.8012(2) 0.0415 1.0000 Uani . . . . . .
C2 C 0.8568(4) 0.4468(5) 0.8739(3) 0.0780 1.0000 Uani . . . . . .
C3 C 0.8824(4) 0.3541(5) 0.8780(3) 0.0784 1.0000 Uani . . . . . .
C4 C 0.7955(4) 0.2883(4) 0.8404(4) 0.0737 1.0000 Uani . . . . . .
C5 C 0.5760(3) 0.0975(2) 0.6972(2) 0.0390 1.0000 Uani . . . . . .
C6 C 0.6514(3) 0.0648(3) 0.6593(3) 0.0544 1.0000 Uani . . . . . .
C7 C 0.7380(4) 0.0086(4) 0.7064(4) 0.0762 1.0000 Uani . . . . . .
C8 C 0.7492(4) -0.0148(4) 0.7889(4) 0.0808 1.0000 Uani . . . . . .
C9 C 0.6766(5) 0.0182(4) 0.8281(4) 0.0848 1.0000 Uani . . . . . .
C10 C 0.5896(4) 0.0748(3) 0.7825(3) 0.0613 1.0000 Uani . . . . . .
C11 C 0.4937(2) 0.2184(2) 0.5487(2) 0.0316 1.0000 Uani . . . . . .
C12 C 0.5661(3) 0.2977(3) 0.5635(2) 0.0442 1.0000 Uani . . . . . .
C13 C 0.5926(4) 0.3372(3) 0.4957(3) 0.0612 1.0000 Uani . . . . . .
C14 C 0.5475(4) 0.3000(4) 0.4127(3) 0.0628 1.0000 Uani . . . . . .
C15 C 0.4767(4) 0.2214(4) 0.3974(3) 0.0629 1.0000 Uani . . . . . .
C16 C 0.4507(3) 0.1799(3) 0.4646(3) 0.0482 1.0000 Uani . . . . . .
C17 C 0.3455(3) 0.0827(2) 0.5880(2) 0.0395 1.0000 Uani . . . . . .
C18 C 0.3580(4) -0.0159(3) 0.5989(3) 0.0665 1.0000 Uani . . . . . .
C19 C 0.2672(5) -0.0776(4) 0.5604(5) 0.0938 1.0000 Uani . . . . . .
C20 C 0.1677(5) -0.0447(4) 0.5133(5) 0.0961 1.0000 Uani . . . . . .
C21 C 0.1541(4) 0.0524(4) 0.5007(4) 0.0864 1.0000 Uani . . . . . .
C22 C 0.2441(3) 0.1159(3) 0.5387(3) 0.0604 1.0000 Uani . . . . . .
C23 C 0.4652(3) 0.2021(3) 0.9465(2) 0.0409 1.0000 Uani . . . . . .
C24 C 0.5705(3) 0.2328(4) 0.9492(3) 0.0645 1.0000 Uani . . . . . .
C25 C 0.6643(4) 0.2036(5) 1.0141(3) 0.0822 1.0000 Uani . . . . . .
C26 C 0.6540(5) 0.1428(4) 1.0750(3) 0.0799 1.0000 Uani . . . . . .
C27 C 0.5509(6) 0.1106(4) 1.0724(4) 0.0918 1.0000 Uani . . . . . .
C28 C 0.4557(4) 0.1400(3) 1.0083(3) 0.0642 1.0000 Uani . . . . . .
C29 C 0.2980(3) 0.3484(3) 0.9015(2) 0.0362 1.0000 Uani . . . . . .
C30 C 0.3711(3) 0.4072(3) 0.9658(3) 0.0521 1.0000 Uani . . . . . .
C31 C 0.3365(4) 0.4935(3) 0.9884(3) 0.0651 1.0000 Uani . . . . . .
C32 C 0.2296(4) 0.5229(3) 0.9472(3) 0.0660 1.0000 Uani . . . . . .
C33 C 0.1568(4) 0.4638(3) 0.8847(3) 0.0589 1.0000 Uani . . . . . .
C34 C 0.1885(3) 0.3773(3) 0.8618(2) 0.0463 1.0000 Uani . . . . . .
C35 C 0.2384(3) 0.1500(3) 0.8445(3) 0.0502 1.0000 Uani . . . . . .
C36 C 0.2243(4) 0.0805(3) 0.7809(3) 0.0670 1.0000 Uani . . . . . .
C37 C 0.1448(5) 0.0051(4) 0.7684(5) 0.0953 1.0000 Uani . . . . . .
C38 C 0.0808(5) 0.0017(5) 0.8210(7) 0.1133 1.0000 Uani . . . . . .
C39 C 0.0917(5) 0.0706(6) 0.8839(6) 0.1119 1.0000 Uani . . . . . .
C40 C 0.1709(4) 0.1458(4) 0.8964(4) 0.0755 1.0000 Uani . . . . . .
C41 C 0.0928(2) 0.3494(2) 0.63861(19) 0.0299 1.0000 Uani . . . . . .
C42 C 0.0745(3) 0.2525(3) 0.6472(2) 0.0419 1.0000 Uani . . . . . .
C43 C -0.0247(3) 0.2182(3) 0.6575(3) 0.0533 1.0000 Uani . . . . . .
C44 C -0.1059(3) 0.2810(3) 0.6575(3) 0.0601 1.0000 Uani . . . . . .
C45 C -0.0882(3) 0.3778(3) 0.6496(3) 0.0557 1.0000 Uani . . . . . .
C46 C 0.0106(3) 0.4119(2) 0.6403(2) 0.0401 1.0000 Uani . . . . . .
C47 C 0.2348(2) 0.5161(2) 0.6561(2) 0.0316 1.0000 Uani . . . . . .
C48 C 0.2872(3) 0.5470(3) 0.7413(2) 0.0433 1.0000 Uani . . . . . .
C49 C 0.2887(4) 0.6435(3) 0.7639(3) 0.0631 1.0000 Uani . . . . . .
C50 C 0.2397(4) 0.7088(3) 0.7011(4) 0.0669 1.0000 Uani . . . . . .
C51 C 0.1897(3) 0.6786(3) 0.6170(3) 0.0565 1.0000 Uani . . . . . .
C52 C 0.1865(3) 0.5826(2) 0.5932(2) 0.0408 1.0000 Uani . . . . . .
C53 C 0.2070(3) 0.3810(2) 0.5154(2) 0.0324 1.0000 Uani . . . . . .
C54 C 0.2965(3) 0.4063(3) 0.4887(3) 0.0483 1.0000 Uani . . . . . .
C55 C 0.2851(4) 0.3997(4) 0.4014(3) 0.0696 1.0000 Uani . . . . . .
C56 C 0.1870(5) 0.3663(4) 0.3416(3) 0.0785 1.0000 Uani . . . . . .
C57 C 0.0977(4) 0.3402(4) 0.3670(3) 0.0708 1.0000 Uani . . . . . .
C58 C 0.1080(3) 0.3491(3) 0.4539(2) 0.0490 1.0000 Uani . . . . . .
C59 C 0.6348(7) 0.7121(5) 0.8390(4) 0.1096 1.0000 Uani . . . . . .
O1 O 0.7225(4) 0.6618(3) 0.8386(4) 0.1334 1.0000 Uani . . . . . .
O2 O 1.0562(6) 0.7929(6) 0.9595(5) 0.126(3) 0.5000 Uiso D U . 1 . .
O3 O 0.9005(7) 0.7858(6) 0.8643(5) 0.128(3) 0.5000 Uiso D U . 1 . .
O4 O 0.9903(8) 0.6579(6) 0.8869(6) 0.126(3) 0.5000 Uiso D U . 1 . .
O5 O 0.9691(8) 0.6571(6) 0.9162(5) 0.124(3) 0.5000 Uiso D U . 1 2 .
O6 O 1.0579(7) 0.7679(7) 0.8818(5) 0.152(3) 0.5000 Uiso D U . 1 2 .
O7 O 0.9059(7) 0.7842(7) 0.9223(5) 0.137(3) 0.5000 Uiso D U . 1 2 .
H11 H 0.7337 0.5303 0.8370 0.0649 1.0000 Uiso . . . . . .
H31 H 0.9540 0.3351 0.9041 0.0929 1.0000 Uiso . . . . . .
H41 H 0.8107 0.2235 0.8414 0.0879 1.0000 Uiso . . . . . .
H61 H 0.6447 0.0796 0.6023 0.0649 1.0000 Uiso . . . . . .
H71 H 0.7889 -0.0130 0.6807 0.0919 1.0000 Uiso . . . . . .
H81 H 0.8071 -0.0536 0.8193 0.0977 1.0000 Uiso . . . . . .
H91 H 0.6860 0.0031 0.8857 0.1022 1.0000 Uiso . . . . . .
H101 H 0.5398 0.0971 0.8081 0.0727 1.0000 Uiso . . . . . .
H121 H 0.5967 0.3242 0.6195 0.0540 1.0000 Uiso . . . . . .
H131 H 0.6412 0.3899 0.5062 0.0740 1.0000 Uiso . . . . . .
H141 H 0.5646 0.3273 0.3672 0.0749 1.0000 Uiso . . . . . .
H151 H 0.4461 0.1955 0.3414 0.0758 1.0000 Uiso . . . . . .
H161 H 0.4028 0.1259 0.4535 0.0571 1.0000 Uiso . . . . . .
H181 H 0.4263 -0.0390 0.6320 0.0792 1.0000 Uiso . . . . . .
H191 H 0.2748 -0.1435 0.5681 0.1120 1.0000 Uiso . . . . . .
H201 H 0.1082 -0.0885 0.4891 0.1149 1.0000 Uiso . . . . . .
H211 H 0.0861 0.0753 0.4670 0.1050 1.0000 Uiso . . . . . .
H221 H 0.2352 0.1815 0.5307 0.0728 1.0000 Uiso . . . . . .
H241 H 0.5778 0.2748 0.9070 0.0769 1.0000 Uiso . . . . . .
H251 H 0.7340 0.2257 1.0170 0.0978 1.0000 Uiso . . . . . .
H261 H 0.7178 0.1234 1.1180 0.0969 1.0000 Uiso . . . . . .
H271 H 0.5432 0.0684 1.1134 0.1101 1.0000 Uiso . . . . . .
H281 H 0.3850 0.1179 1.0070 0.0771 1.0000 Uiso . . . . . .
H361 H 0.2685 0.0834 0.7456 0.0799 1.0000 Uiso . . . . . .
H371 H 0.1365 -0.0414 0.7252 0.1149 1.0000 Uiso . . . . . .
H381 H 0.0282 -0.0485 0.8129 0.1359 1.0000 Uiso . . . . . .
H391 H 0.0464 0.0669 0.9180 0.1349 1.0000 Uiso . . . . . .
H401 H 0.1797 0.1926 0.9397 0.0918 1.0000 Uiso . . . . . .
H301 H 0.4434 0.3876 0.9946 0.0630 1.0000 Uiso . . . . . .
H311 H 0.3864 0.5321 1.0324 0.0790 1.0000 Uiso . . . . . .
H321 H 0.2065 0.5811 0.9612 0.0799 1.0000 Uiso . . . . . .
H331 H 0.0842 0.4830 0.8567 0.0709 1.0000 Uiso . . . . . .
H341 H 0.1376 0.3380 0.8196 0.0549 1.0000 Uiso . . . . . .
H421 H 0.1281 0.2081 0.6467 0.0494 1.0000 Uiso . . . . . .
H431 H -0.0365 0.1526 0.6636 0.0649 1.0000 Uiso . . . . . .
H441 H -0.1725 0.2595 0.6637 0.0731 1.0000 Uiso . . . . . .
H451 H -0.1430 0.4201 0.6504 0.0670 1.0000 Uiso . . . . . .
H461 H 0.0213 0.4768 0.6356 0.0481 1.0000 Uiso . . . . . .
H481 H 0.3224 0.5035 0.7840 0.0518 1.0000 Uiso . . . . . .
H491 H 0.3223 0.6639 0.8213 0.0759 1.0000 Uiso . . . . . .
H501 H 0.2416 0.7732 0.7159 0.0808 1.0000 Uiso . . . . . .
H511 H 0.1580 0.7229 0.5741 0.0679 1.0000 Uiso . . . . . .
H521 H 0.1517 0.5626 0.5354 0.0474 1.0000 Uiso . . . . . .
H541 H 0.3647 0.4276 0.5294 0.0580 1.0000 Uiso . . . . . .
H551 H 0.3439 0.4180 0.3835 0.0831 1.0000 Uiso . . . . . .
H561 H 0.1806 0.3612 0.2834 0.0930 1.0000 Uiso . . . . . .
H571 H 0.0320 0.3171 0.3271 0.0852 1.0000 Uiso . . . . . .
H581 H 0.0478 0.3327 0.4712 0.0587 1.0000 Uiso . . . . . .
H591 H 0.6380 0.7729 0.8117 0.1640 1.0000 Uiso . . . . . .
H593 H 0.5673 0.6777 0.8087 0.1641 1.0000 Uiso . . . . . .
H592 H 0.6398 0.7248 0.8984 0.1641 1.0000 Uiso . . . . . .
H21 H 0.9116 0.4938 0.8981 0.0918 1.0000 Uiso . . . . . .
H594 H 0.7840 0.6787 0.8716 0.1999 1.0000 Uiso . . . . . .
N3 N 0.9810(4) 0.7410(4) 0.9077(4) 0.1410 1.0000 Uani D U . 1 . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . S1 . 2.6310(9) yes
Ag1 . P1 . 2.5054(8) yes
Ag1 . P2 . 2.5349(9) yes
Ag1 . P3 . 2.5626(8) yes
S1 . C1 . 1.681(4) yes
P1 . C5 . 1.830(3) yes
P1 . C11 . 1.816(3) yes
P1 . C17 . 1.825(3) yes
P2 . C23 . 1.827(3) yes
P2 . C29 . 1.830(3) yes
P2 . C35 . 1.818(4) yes
P3 . C41 . 1.822(3) yes
P3 . C47 . 1.822(3) yes
P3 . C53 . 1.822(3) yes
N1 . C1 . 1.358(4) yes
N1 . C2 . 1.342(6) yes
N1 . H11 . 0.858 no
N2 . C1 . 1.340(5) yes
N2 . C4 . 1.309(5) yes
C2 . C3 . 1.338(8) yes
C2 . H21 . 0.923 no
C3 . C4 . 1.382(7) yes
C3 . H31 . 0.915 no
C4 . H41 . 0.928 no
C5 . C6 . 1.385(5) yes
C5 . C10 . 1.384(5) yes
C6 . C7 . 1.383(6) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.349(8) yes
C7 . H71 . 0.935 no
C8 . C9 . 1.370(7) yes
C8 . H81 . 0.929 no
C9 . C10 . 1.383(6) yes
C9 . H91 . 0.933 no
C10 . H101 . 0.924 no
C11 . C12 . 1.382(4) yes
C11 . C16 . 1.390(5) yes
C12 . C13 . 1.374(5) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.370(6) yes
C13 . H131 . 0.922 no
C14 . C15 . 1.361(6) yes
C14 . H141 . 0.922 no
C15 . C16 . 1.374(6) yes
C15 . H151 . 0.929 no
C16 . H161 . 0.929 no
C17 . C18 . 1.394(5) yes
C17 . C22 . 1.368(5) yes
C18 . C19 . 1.381(6) yes
C18 . H181 . 0.925 no
C19 . C20 . 1.339(8) yes
C19 . H191 . 0.931 no
C20 . C21 . 1.378(8) yes
C20 . H201 . 0.932 no
C21 . C22 . 1.389(6) yes
C21 . H211 . 0.923 no
C22 . H221 . 0.929 no
C23 . C24 . 1.377(5) yes
C23 . C28 . 1.368(5) yes
C24 . C25 . 1.379(6) yes
C24 . H241 . 0.935 no
C25 . C26 . 1.348(8) yes
C25 . H251 . 0.915 no
C26 . C27 . 1.358(8) yes
C26 . H261 . 0.927 no
C27 . C28 . 1.385(6) yes
C27 . H271 . 0.923 no
C28 . H281 . 0.934 no
C29 . C30 . 1.385(5) yes
C29 . C34 . 1.398(5) yes
C30 . C31 . 1.379(6) yes
C30 . H301 . 0.931 no
C31 . C32 . 1.376(7) yes
C31 . H311 . 0.935 no
C32 . C33 . 1.372(6) yes
C32 . H321 . 0.921 no
C33 . C34 . 1.368(6) yes
C33 . H331 . 0.930 no
C34 . H341 . 0.931 no
C35 . C36 . 1.374(6) yes
C35 . C40 . 1.390(6) yes
C36 . C37 . 1.400(7) yes
C36 . H361 . 0.928 no
C37 . C38 . 1.363(10) yes
C37 . H371 . 0.929 no
C38 . C39 . 1.367(11) yes
C38 . H381 . 0.930 no
C39 . C40 . 1.395(8) yes
C39 . H391 . 0.923 no
C40 . H401 . 0.932 no
C41 . C42 . 1.379(5) yes
C41 . C46 . 1.386(4) yes
C42 . C43 . 1.397(5) yes
C42 . H421 . 0.935 no
C43 . C44 . 1.371(6) yes
C43 . H431 . 0.933 no
C44 . C45 . 1.376(6) yes
C44 . H441 . 0.925 no
C45 . C46 . 1.383(5) yes
C45 . H451 . 0.928 no
C46 . H461 . 0.918 no
C47 . C48 . 1.382(5) yes
C47 . C52 . 1.386(4) yes
C48 . C49 . 1.387(5) yes
C48 . H481 . 0.934 no
C49 . C50 . 1.377(7) yes
C49 . H491 . 0.927 no
C50 . C51 . 1.361(7) yes
C50 . H501 . 0.925 no
C51 . C52 . 1.384(5) yes
C51 . H511 . 0.932 no
C52 . H521 . 0.934 no
C53 . C54 . 1.381(5) yes
C53 . C58 . 1.379(5) yes
C54 . C55 . 1.384(6) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.365(7) yes
C55 . H551 . 0.918 no
C56 . C57 . 1.370(7) yes
C56 . H561 . 0.928 no
C57 . C58 . 1.383(6) yes
C57 . H571 . 0.917 no
C58 . H581 . 0.921 no
C59 . O1 . 1.334(8) yes
C59 . H591 . 0.967 no
C59 . H593 . 0.947 no
C59 . H592 . 0.962 no
O1 . H594 . 0.813 no
O2 . N3 . 1.247(5) yes
O3 . N3 . 1.226(8) yes
O4 . N3 . 1.223(8) yes
O5 . N3 . 1.190(8) yes
O6 . N3 . 1.236(5) yes
O7 . N3 . 1.228(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ag1 . P1 . 109.30(3) yes
S1 . Ag1 . P2 . 111.78(3) yes
P1 . Ag1 . P2 . 119.49(3) yes
S1 . Ag1 . P3 . 94.44(3) yes
P1 . Ag1 . P3 . 113.27(3) yes
P2 . Ag1 . P3 . 105.73(3) yes
Ag1 . S1 . C1 . 108.78(13) yes
Ag1 . P1 . C5 . 118.61(12) yes
Ag1 . P1 . C11 . 114.45(10) yes
C5 . P1 . C11 . 104.47(14) yes
Ag1 . P1 . C17 . 110.75(10) yes
C5 . P1 . C17 . 103.74(15) yes
C11 . P1 . C17 . 103.23(16) yes
Ag1 . P2 . C23 . 113.84(11) yes
Ag1 . P2 . C29 . 108.48(10) yes
C23 . P2 . C29 . 105.24(16) yes
Ag1 . P2 . C35 . 118.88(14) yes
C23 . P2 . C35 . 103.89(16) yes
C29 . P2 . C35 . 105.42(17) yes
Ag1 . P3 . C41 . 115.22(10) yes
Ag1 . P3 . C47 . 115.34(10) yes
C41 . P3 . C47 . 102.87(14) yes
Ag1 . P3 . C53 . 113.86(9) yes
C41 . P3 . C53 . 104.04(14) yes
C47 . P3 . C53 . 104.04(14) yes
C1 . N1 . C2 . 122.5(4) yes
C1 . N1 . H11 . 118.1 no
C2 . N1 . H11 . 119.1 no
C1 . N2 . C4 . 119.4(4) yes
N1 . C1 . S1 . 118.3(3) yes
N1 . C1 . N2 . 118.1(3) yes
S1 . C1 . N2 . 123.6(3) yes
N1 . C2 . C3 . 119.5(4) yes
N1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 120.5 no
C2 . C3 . C4 . 116.8(4) yes
C2 . C3 . H31 . 121.7 no
C4 . C3 . H31 . 121.5 no
C3 . C4 . N2 . 123.5(5) yes
C3 . C4 . H41 . 118.9 no
N2 . C4 . H41 . 117.6 no
P1 . C5 . C6 . 122.9(3) yes
P1 . C5 . C10 . 117.7(3) yes
C6 . C5 . C10 . 119.4(3) yes
C5 . C6 . C7 . 119.7(4) yes
C5 . C6 . H61 . 121.1 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C8 . 120.5(4) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 120.7(4) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 120.0 no
C8 . C9 . C10 . 119.9(5) yes
C8 . C9 . H91 . 120.3 no
C10 . C9 . H91 . 119.8 no
C5 . C10 . C9 . 119.8(4) yes
C5 . C10 . H101 . 119.5 no
C9 . C10 . H101 . 120.7 no
P1 . C11 . C12 . 118.3(3) yes
P1 . C11 . C16 . 123.3(3) yes
C12 . C11 . C16 . 118.3(3) yes
C11 . C12 . C13 . 119.9(4) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 121.1(4) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 119.4(4) yes
C13 . C14 . H141 . 120.9 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 120.3(4) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.8 no
C11 . C16 . C15 . 120.8(4) yes
C11 . C16 . H161 . 119.6 no
C15 . C16 . H161 . 119.6 no
P1 . C17 . C18 . 122.8(3) yes
P1 . C17 . C22 . 117.9(3) yes
C18 . C17 . C22 . 119.3(3) yes
C17 . C18 . C19 . 119.1(5) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 121.0 no
C18 . C19 . C20 . 121.5(5) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 119.0 no
C19 . C20 . C21 . 120.3(4) yes
C19 . C20 . H201 . 118.9 no
C21 . C20 . H201 . 120.8 no
C20 . C21 . C22 . 119.3(5) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C17 . 120.5(4) yes
C21 . C22 . H221 . 119.6 no
C17 . C22 . H221 . 119.8 no
P2 . C23 . C24 . 117.6(3) yes
P2 . C23 . C28 . 123.8(3) yes
C24 . C23 . C28 . 118.5(4) yes
C23 . C24 . C25 . 120.8(4) yes
C23 . C24 . H241 . 119.1 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.2(5) yes
C24 . C25 . H251 . 120.7 no
C26 . C25 . H251 . 119.1 no
C25 . C26 . C27 . 119.7(4) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 120.8(5) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 118.9 no
C27 . C28 . C23 . 119.9(4) yes
C27 . C28 . H281 . 120.5 no
C23 . C28 . H281 . 119.7 no
P2 . C29 . C30 . 121.6(3) yes
P2 . C29 . C34 . 119.2(3) yes
C30 . C29 . C34 . 118.7(3) yes
C29 . C30 . C31 . 120.3(4) yes
C29 . C30 . H301 . 119.7 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.8(4) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 118.9(4) yes
C31 . C32 . H321 . 121.2 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 121.5(4) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.0 no
C29 . C34 . C33 . 119.9(4) yes
C29 . C34 . H341 . 120.0 no
C33 . C34 . H341 . 120.1 no
P2 . C35 . C36 . 118.1(3) yes
P2 . C35 . C40 . 122.9(4) yes
C36 . C35 . C40 . 119.0(4) yes
C35 . C36 . C37 . 121.3(5) yes
C35 . C36 . H361 . 119.4 no
C37 . C36 . H361 . 119.2 no
C36 . C37 . C38 . 118.5(6) yes
C36 . C37 . H371 . 120.2 no
C38 . C37 . H371 . 121.3 no
C37 . C38 . C39 . 121.5(6) yes
C37 . C38 . H381 . 118.6 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 120.0(6) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.5 no
C39 . C40 . C35 . 119.6(6) yes
C39 . C40 . H401 . 120.7 no
C35 . C40 . H401 . 119.7 no
P3 . C41 . C42 . 117.4(2) yes
P3 . C41 . C46 . 124.0(2) yes
C42 . C41 . C46 . 118.6(3) yes
C41 . C42 . C43 . 120.7(3) yes
C41 . C42 . H421 . 121.2 no
C43 . C42 . H421 . 118.1 no
C42 . C43 . C44 . 119.8(3) yes
C42 . C43 . H431 . 120.3 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 119.9(3) yes
C43 . C44 . H441 . 121.1 no
C45 . C44 . H441 . 119.0 no
C44 . C45 . C46 . 120.2(3) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 120.2 no
C41 . C46 . C45 . 120.7(3) yes
C41 . C46 . H461 . 120.1 no
C45 . C46 . H461 . 119.2 no
P3 . C47 . C48 . 118.2(2) yes
P3 . C47 . C52 . 122.3(3) yes
C48 . C47 . C52 . 119.4(3) yes
C47 . C48 . C49 . 120.2(4) yes
C47 . C48 . H481 . 120.5 no
C49 . C48 . H481 . 119.3 no
C48 . C49 . C50 . 119.9(4) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . C51 . 120.0(4) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 120.0 no
C50 . C51 . C52 . 121.0(4) yes
C50 . C51 . H511 . 120.2 no
C52 . C51 . H511 . 118.9 no
C47 . C52 . C51 . 119.6(3) yes
C47 . C52 . H521 . 120.2 no
C51 . C52 . H521 . 120.3 no
P3 . C53 . C54 . 117.9(3) yes
P3 . C53 . C58 . 123.2(3) yes
C54 . C53 . C58 . 119.0(3) yes
C53 . C54 . C55 . 119.7(4) yes
C53 . C54 . H541 . 120.4 no
C55 . C54 . H541 . 119.8 no
C54 . C55 . C56 . 120.5(4) yes
C54 . C55 . H551 . 119.7 no
C56 . C55 . H551 . 119.8 no
C55 . C56 . C57 . 120.6(4) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 119.6 no
C56 . C57 . C58 . 119.0(4) yes
C56 . C57 . H571 . 120.8 no
C58 . C57 . H571 . 120.2 no
C57 . C58 . C53 . 121.2(4) yes
C57 . C58 . H581 . 119.4 no
C53 . C58 . H581 . 119.4 no
O1 . C59 . H591 . 108.5 no
O1 . C59 . H593 . 110.3 no
H591 . C59 . H593 . 110.2 no
O1 . C59 . H592 . 108.8 no
H591 . C59 . H592 . 108.4 no
H593 . C59 . H592 . 110.6 no
C59 . O1 . H594 . 118.4 no
O2 . N3 . O3 . 113.4(6) yes
O2 . N3 . O4 . 125.8(6) yes
O3 . N3 . O4 . 119.3(6) yes
O6 . N3 . O7 . 132.3(6) yes
O6 . N3 . O5 . 117.6(7) yes
O7 . N3 . O5 . 109.9(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O1 . 169.6(2) 0.858 1.842 2.691(7) yes
C8 . H81 . O3 1_545 154.6(4) 0.929 2.562 3.425(7) yes
C25 . H251 . O2 2_767 153.9(4) 0.915 2.582 3.427(7) yes
C2 . H21 . O4 . 147.9(5) 0.923 2.501 3.319(7) yes
C2 . H21 . O5 . 149.7(5) 0.923 2.354 3.185(7) yes
O1 . H594 . O3 . 132.5(5) 0.813 2.103 2.719(7) yes
O1 . H594 . O4 . 138.5(4) 0.813 2.571 3.226(7) yes
O1 . H594 . O5 . 147.2(4) 0.813 2.247 2.964(7) yes
O1 . H594 . O7 . 150.3(5) 0.813 2.055 2.791(7) yes
O1 . H594 . N3 . 154.3(4) 0.813 2.497 3.249(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/02/15 at 18:19:01
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT AG   (    1 ,X'S,U'S)  UNTIL O    (    1 ) 
CONT O    (    2 ,X'S,U[ISO])  UNTIL O    (    7 ) 
CONT N    (    3 ,X'S,U'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/02/15 at 18:19:01
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.220000 , 0.01000 = O(2) TO N(3) 
DISTANCE 1.220000 , 0.01000 = O(3) TO N(3) 
DISTANCE 1.220000 , 0.01000 = O(4) TO N(3) 
DISTANCE 1.220000 , 0.01000 = O(6) TO N(3) 
DISTANCE 1.220000 , 0.01000 = O(5) TO N(3) 
DISTANCE 1.220000 , 0.01000 = O(7) TO N(3) 
ANGLE 120.000000 , 1.00000 = O(3) TO N(3) TO O(4) 
ANGLE 120.000000 , 1.00000 = O(2) TO N(3) TO O(4) 
ANGLE 120.000000 , 1.00000 = O(2) TO N(3) TO O(3) 
ANGLE 120.000000 , 1.00000 = O(5) TO N(3) TO O(6) 
ANGLE 120.000000 , 1.00000 = O(6) TO N(3) TO O(7) 
ANGLE 120.000000 , 1.00000 = O(5) TO N(3) TO O(7) 
PLANAR 0.010000  O(5) O(6) O(7) N(3) 
PLANAR 0.010000  O(2) O(3) O(4) N(3) 
END                                                                             
;

####################################################################### 
# 
# 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_global
_audit_block_doi                 10.5517/cc136kb6
_database_code_depnum_ccdc_archive 'CCDC 1019197'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_audit_creation_date             15-02-23
_audit_creation_method           CRYSTALS_ver_14.40
_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.1382(8)
_cell_length_b                   14.4016(9)
_cell_length_c                   14.7271(13)
_cell_angle_alpha                118.761(3)
_cell_angle_beta                 102.731(5)
_cell_angle_gamma                91.598(4)
_cell_volume                     2353.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C20 H20 B2 Cl6 Cu2 F8 N4 P4 S4 
# Dc =      1.53 Fooo =   1040.00 Mu =     16.10 M =   1081.98
# Found Formula = C45 H39 B1 Cl3 Cu1 F4.00 N4 P2 S2 
# Dc =      1.44 FOOO =   1040.00 Mu =      8.44 M =   1018.62

_chemical_formula_sum            'C45 H39 B1 Cl3 Cu1 F4.00 N4 P2 S2'
_chemical_formula_moiety         'C45 H39 B1 Cl3 Cu1 F4.00 N4 P2 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1018.62


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.220
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_max          0.390

_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.844

# Sheldrick geometric approximatio 0.80 0.83 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            73414
_reflns_number_total             10182
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 10182 
# Number of reflections with Friedels Law is 10182 
# Theoretical number of reflections is about 10200 


_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         26.927
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.927
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -18
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              18


_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.28
_refine_diff_density_max         0.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     20
_refine_ls_number_parameters     555
_refine_ls_wR_factor_ref         0.0538
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0008757
_refine_ls_shift/su_mean         0.0000349


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.1208
_refine_ls_wR_factor_all         0.1066

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5645
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0538

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept Unit Weights 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.67944(3) 0.74034(3) 0.36500(3) 0.0429 1.0000 Uani . . . . . .
S1 S 0.76051(7) 0.92426(7) 0.44721(7) 0.0484 1.0000 Uani . . . . . .
S2 S 0.66406(7) 0.64172(7) 0.17834(7) 0.0481 1.0000 Uani . . . . . .
P1 P 0.51277(6) 0.72408(7) 0.38335(7) 0.0384 1.0000 Uani . . . . . .
P2 P 0.81361(6) 0.67458(7) 0.43312(7) 0.0421 1.0000 Uani . . . . . .
N1 N 0.9285(2) 0.9796(2) 0.4017(2) 0.0538 1.0000 Uani . . . . . .
N2 N 0.7770(2) 0.9075(2) 0.2639(2) 0.0516 1.0000 Uani . . . . . .
N3 N 0.5766(2) 0.7858(2) 0.1386(2) 0.0529 1.0000 Uani . . . . . .
N4 N 0.4914(2) 0.6106(2) 0.0291(2) 0.0492 1.0000 Uani . . . . . .
C1 C 0.8239(2) 0.9367(2) 0.3665(3) 0.0413 1.0000 Uani . . . . . .
C2 C 0.9772(3) 0.9975(3) 0.3404(3) 0.0574 1.0000 Uani . . . . . .
C3 C 0.9302(3) 0.9745(3) 0.2412(3) 0.0635 1.0000 Uani . . . . . .
C4 C 0.8245(3) 0.9233(3) 0.2032(3) 0.0584 1.0000 Uani . . . . . .
C5 C 0.5697(2) 0.6832(3) 0.1112(2) 0.0407 1.0000 Uani . . . . . .
C6 C 0.5031(3) 0.8194(3) 0.0866(3) 0.0579 1.0000 Uani . . . . . .
C7 C 0.4203(3) 0.7458(3) 0.0035(3) 0.0588 1.0000 Uani . . . . . .
C8 C 0.4186(3) 0.6438(3) -0.0219(3) 0.0527 1.0000 Uani . . . . . .
C9 C 0.4175(2) 0.7706(2) 0.3100(3) 0.0397 1.0000 Uani . . . . . .
C10 C 0.4342(3) 0.8781(3) 0.3376(3) 0.0489 1.0000 Uani . . . . . .
C11 C 0.3635(3) 0.9170(3) 0.2862(3) 0.0580 1.0000 Uani . . . . . .
C12 C 0.2786(3) 0.8482(3) 0.2033(3) 0.0570 1.0000 Uani . . . . . .
C13 C 0.2616(3) 0.7421(3) 0.1742(3) 0.0585 1.0000 Uani . . . . . .
C14 C 0.3317(2) 0.7029(3) 0.2275(3) 0.0482 1.0000 Uani . . . . . .
C15 C 0.4491(2) 0.5847(3) 0.3320(3) 0.0425 1.0000 Uani . . . . . .
C16 C 0.4744(3) 0.5021(3) 0.2472(3) 0.0623 1.0000 Uani . . . . . .
C17 C 0.4196(3) 0.4000(3) 0.2039(3) 0.0671 1.0000 Uani . . . . . .
C18 C 0.3458(3) 0.3814(3) 0.2465(3) 0.0595 1.0000 Uani . . . . . .
C19 C 0.3197(3) 0.4631(3) 0.3287(3) 0.0654 1.0000 Uani . . . . . .
C20 C 0.3735(3) 0.5687(3) 0.3747(3) 0.0588 1.0000 Uani . . . . . .
C21 C 0.4952(2) 0.7928(2) 0.5209(2) 0.0393 1.0000 Uani . . . . . .
C22 C 0.4149(2) 0.8536(2) 0.5469(3) 0.0449 1.0000 Uani . . . . . .
C23 C 0.4020(3) 0.8984(3) 0.6493(3) 0.0530 1.0000 Uani . . . . . .
C24 C 0.4649(3) 0.8805(3) 0.7252(3) 0.0512 1.0000 Uani . . . . . .
C25 C 0.5432(3) 0.8206(3) 0.6999(3) 0.0503 1.0000 Uani . . . . . .
C26 C 0.5572(3) 0.7747(3) 0.5963(3) 0.0492 1.0000 Uani . . . . . .
C27 C 0.7928(3) 0.5310(3) 0.3726(3) 0.0472 1.0000 Uani . . . . . .
C28 C 0.8405(3) 0.4628(3) 0.2975(3) 0.0564 1.0000 Uani . . . . . .
C29 C 0.8158(3) 0.3526(3) 0.2509(3) 0.0672 1.0000 Uani . . . . . .
C30 C 0.7382(3) 0.3096(3) 0.2740(3) 0.0626 1.0000 Uani . . . . . .
C31 C 0.6862(3) 0.3743(3) 0.3463(3) 0.0642 1.0000 Uani . . . . . .
C32 C 0.7140(3) 0.4843(3) 0.3939(3) 0.0615 1.0000 Uani . . . . . .
C33 C 0.8421(2) 0.7256(3) 0.5776(3) 0.0464 1.0000 Uani . . . . . .
C34 C 0.8168(3) 0.8224(3) 0.6426(3) 0.0513 1.0000 Uani . . . . . .
C35 C 0.8390(3) 0.8667(3) 0.7523(3) 0.0587 1.0000 Uani . . . . . .
C36 C 0.8915(3) 0.8124(3) 0.7990(3) 0.0627 1.0000 Uani . . . . . .
C37 C 0.9197(3) 0.7149(3) 0.7356(3) 0.0624 1.0000 Uani . . . . . .
C38 C 0.8944(3) 0.6701(3) 0.6253(3) 0.0557 1.0000 Uani . . . . . .
C39 C 0.9414(2) 0.7035(2) 0.4149(3) 0.0424 1.0000 Uani . . . . . .
C40 C 1.0371(3) 0.7162(3) 0.4859(3) 0.0600 1.0000 Uani . . . . . .
C41 C 1.1311(3) 0.7429(3) 0.4711(3) 0.0687 1.0000 Uani . . . . . .
C42 C 1.1319(3) 0.7549(3) 0.3835(3) 0.0621 1.0000 Uani . . . . . .
C43 C 1.0397(3) 0.7437(3) 0.3141(3) 0.0548 1.0000 Uani . . . . . .
C44 C 0.9447(2) 0.7188(3) 0.3299(3) 0.0488 1.0000 Uani . . . . . .
C45 C 0.1073(4) 0.3655(4) 0.0581(4) 0.1058 1.0000 Uani . . . . . .
Cl1 Cl 0.17546(11) 0.38058(13) -0.01939(11) 0.1172 1.0000 Uani . . . . . .
Cl2 Cl 0.07669(13) 0.48372(13) 0.14473(13) 0.1331 1.0000 Uani . . . . . .
Cl3 Cl 0.00264(11) 0.26788(12) -0.00899(11) 0.1115 1.0000 Uani . . . . . .
B1 B 0.2829(3) 0.0066(3) 0.9916(3) 0.0810 1.0000 Uani D . . 1 1 .
F1 F 0.3087(3) 0.1173(3) 1.0413(3) 0.1003(12) 0.7000 Uiso D . . 1 1 .
F2 F 0.1746(3) -0.0206(3) 0.9669(3) 0.1150(13) 0.7000 Uiso D . . 1 1 .
F3 F 0.3380(3) -0.0276(3) 1.0575(3) 0.0983(12) 0.7000 Uiso D . . 1 1 .
F4 F 0.3172(3) -0.0335(3) 0.8968(3) 0.0970(11) 0.7000 Uiso D . . 1 1 .
F5 F 0.2243(6) 0.0906(6) 1.0219(6) 0.088(2) 0.3000 Uiso D . . 1 2 .
F6 F 0.3902(7) 0.0430(7) 1.0054(8) 0.121(3) 0.3000 Uiso D . . 1 2 .
F7 F 0.2734(7) -0.0386(6) 1.0556(6) 0.092(3) 0.3000 Uiso D . . 1 2 .
F8 F 0.2270(7) -0.0792(6) 0.8914(6) 0.104(3) 0.3000 Uiso D . . 1 2 .
H41 H 0.9623 0.9992 0.4658 0.0649 0.5000 Uiso R . . . . .
H51 H 1.0483 1.0278 0.3692 0.0697 1.0000 Uiso R . . . . .
H61 H 0.9643 0.9892 0.2000 0.0766 1.0000 Uiso R . . . . .
H71 H 0.7873 0.9011 0.1336 0.0709 1.0000 Uiso R . . . . .
H81 H 0.7143 0.8740 0.2364 0.0619 0.5000 Uiso R . . . . .
H111 H 0.4933 0.9235 0.3909 0.0590 1.0000 Uiso R . . . . .
H121 H 0.3735 0.9892 0.3080 0.0702 1.0000 Uiso R . . . . .
H131 H 0.2337 0.8749 0.1689 0.0680 1.0000 Uiso R . . . . .
H171 H 0.2043 0.6964 0.1199 0.0707 1.0000 Uiso R . . . . .
H181 H 0.3201 0.6299 0.2058 0.0589 1.0000 Uiso R . . . . .
H191 H 0.4541 0.9083 0.7923 0.0605 1.0000 Uiso R . . . . .
H201 H 0.5865 0.8108 0.7527 0.0607 1.0000 Uiso R . . . . .
H211 H 0.6081 0.7323 0.5790 0.0584 1.0000 Uiso R . . . . .
H231 H 0.5271 0.5126 0.2190 0.0762 1.0000 Uiso R . . . . .
H241 H 0.4355 0.3434 0.1457 0.0813 1.0000 Uiso R . . . . .
H251 H 0.3701 0.8641 0.4954 0.0541 1.0000 Uiso R . . . . .
H261 H 0.3496 0.9414 0.6679 0.0643 1.0000 Uiso R . . . . .
H271 H 0.3565 0.6254 0.4322 0.0715 1.0000 Uiso R . . . . .
H281 H 0.3111 0.3128 0.2188 0.0713 1.0000 Uiso R . . . . .
H301 H 0.2672 0.4506 0.3554 0.0788 1.0000 Uiso R . . . . .
H302 H 0.4903 0.5435 0.0086 0.0590 0.5000 Uiso R . . . . .
H311 H 0.3652 0.5929 -0.0784 0.0636 1.0000 Uiso R . . . . .
H321 H 0.3664 0.7667 -0.0330 0.0711 1.0000 Uiso R . . . . .
H331 H 0.5077 0.8912 0.1056 0.0705 1.0000 Uiso R . . . . .
H341 H 0.6290 0.8309 0.1893 0.0629 0.5000 Uiso R . . . . .
H371 H 1.0399 0.7069 0.5436 0.0722 1.0000 Uiso R . . . . .
H381 H 1.1940 0.7516 0.5199 0.0837 1.0000 Uiso R . . . . .
H391 H 1.1953 0.7693 0.3717 0.0757 1.0000 Uiso R . . . . .
H401 H 1.0377 0.7520 0.2557 0.0664 1.0000 Uiso R . . . . .
H411 H 0.8829 0.7114 0.2825 0.0592 1.0000 Uiso R . . . . .
H431 H 0.9095 0.6045 0.5841 0.0673 1.0000 Uiso R . . . . .
H441 H 0.9544 0.6784 0.7666 0.0757 1.0000 Uiso R . . . . .
H451 H 0.9073 0.8419 0.8728 0.0758 1.0000 Uiso R . . . . .
H461 H 0.8183 0.9315 0.7935 0.0708 1.0000 Uiso R . . . . .
H471 H 0.7829 0.8601 0.6120 0.0625 1.0000 Uiso R . . . . .
H491 H 0.8902 0.4902 0.2775 0.0685 1.0000 Uiso R . . . . .
H501 H 0.8496 0.3090 0.2024 0.0818 1.0000 Uiso R . . . . .
H511 H 0.7208 0.2359 0.2391 0.0763 1.0000 Uiso R . . . . .
H521 H 0.6342 0.3466 0.3648 0.0791 1.0000 Uiso R . . . . .
H531 H 0.6769 0.5282 0.4403 0.0745 1.0000 Uiso R . . . . .
H551 H 0.1566 0.3453 0.1039 0.1280 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . S1 . 2.4093(9) yes
Cu1 . S2 . 2.3658(10) yes
Cu1 . P1 . 2.2838(9) yes
Cu1 . P2 . 2.2888(9) yes
S1 . C1 . 1.664(3) yes
S2 . C5 . 1.715(3) yes
P1 . C9 . 1.824(3) yes
P1 . C15 . 1.862(3) yes
P1 . C21 . 1.851(3) yes
P2 . C27 . 1.798(3) yes
P2 . C33 . 1.826(3) yes
P2 . C39 . 1.825(3) yes
N1 . C1 . 1.367(4) yes
N1 . C2 . 1.328(4) yes
N1 . H41 . 0.848 no
N2 . C1 . 1.343(4) yes
N2 . C4 . 1.295(4) yes
N2 . H81 . 0.847 no
N3 . C5 . 1.326(4) yes
N3 . C6 . 1.345(4) yes
N3 . H341 . 0.858 no
N4 . C5 . 1.338(4) yes
N4 . C8 . 1.328(4) yes
N4 . H302 . 0.861 no
C2 . C3 . 1.322(5) yes
C2 . H51 . 0.932 no
C3 . C4 . 1.410(5) yes
C3 . H61 . 0.924 no
C4 . H71 . 0.920 no
C6 . C7 . 1.380(4) yes
C6 . H331 . 0.929 no
C7 . C8 . 1.328(4) yes
C7 . H321 . 0.938 no
C8 . H311 . 0.921 no
C9 . C10 . 1.395(4) yes
C9 . C14 . 1.376(4) yes
C10 . C11 . 1.370(4) yes
C10 . H111 . 0.926 no
C11 . C12 . 1.376(5) yes
C11 . H121 . 0.925 no
C12 . C13 . 1.370(5) yes
C12 . H131 . 0.905 no
C13 . C14 . 1.385(4) yes
C13 . H171 . 0.917 no
C14 . H181 . 0.937 no
C15 . C16 . 1.364(4) yes
C15 . C20 . 1.357(4) yes
C16 . C17 . 1.386(5) yes
C16 . H231 . 0.925 no
C17 . C18 . 1.350(5) yes
C17 . H241 . 0.927 no
C18 . C19 . 1.342(5) yes
C18 . H281 . 0.925 no
C19 . C20 . 1.417(5) yes
C19 . H301 . 0.919 no
C20 . H271 . 0.928 no
C21 . C22 . 1.391(4) yes
C21 . C26 . 1.362(4) yes
C22 . C23 . 1.379(4) yes
C22 . H251 . 0.930 no
C23 . C24 . 1.371(5) yes
C23 . H261 . 0.935 no
C24 . C25 . 1.360(4) yes
C24 . H191 . 0.917 no
C25 . C26 . 1.399(4) yes
C25 . H201 . 0.930 no
C26 . H211 . 0.913 no
C27 . C28 . 1.369(4) yes
C27 . C32 . 1.390(4) yes
C28 . C29 . 1.385(5) yes
C28 . H491 . 0.923 no
C29 . C30 . 1.364(5) yes
C29 . H501 . 0.908 no
C30 . C31 . 1.367(5) yes
C30 . H511 . 0.924 no
C31 . C32 . 1.386(5) yes
C31 . H521 . 0.933 no
C32 . H531 . 0.923 no
C33 . C34 . 1.362(4) yes
C33 . C38 . 1.400(4) yes
C34 . C35 . 1.374(4) yes
C34 . H471 . 0.926 no
C35 . C36 . 1.378(5) yes
C35 . H461 . 0.926 no
C36 . C37 . 1.379(5) yes
C36 . H451 . 0.925 no
C37 . C38 . 1.382(5) yes
C37 . H441 . 0.918 no
C38 . H431 . 0.901 no
C39 . C40 . 1.389(4) yes
C39 . C44 . 1.381(4) yes
C40 . C41 . 1.376(5) yes
C40 . H371 . 0.916 no
C41 . C42 . 1.385(5) yes
C41 . H381 . 0.927 no
C42 . C43 . 1.349(5) yes
C42 . H391 . 0.925 no
C43 . C44 . 1.387(4) yes
C43 . H401 . 0.919 no
C44 . H411 . 0.912 no
C45 . Cl1 . 1.681(5) yes
C45 . Cl2 . 1.692(5) yes
C45 . Cl3 . 1.674(5) yes
C45 . H551 . 0.984 no
B1 . F1 . 1.389(5) yes
B1 . F2 . 1.383(5) yes
B1 . F3 . 1.372(5) yes
B1 . F4 . 1.414(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Cu1 . S2 . 112.90(3) yes
S1 . Cu1 . P1 . 112.93(3) yes
S2 . Cu1 . P1 . 106.07(3) yes
S1 . Cu1 . P2 . 99.93(3) yes
S2 . Cu1 . P2 . 102.36(4) yes
P1 . Cu1 . P2 . 122.36(3) yes
Cu1 . S1 . C1 . 109.26(11) yes
Cu1 . S2 . C5 . 110.08(11) yes
Cu1 . P1 . C9 . 113.62(10) yes
Cu1 . P1 . C15 . 115.47(10) yes
C9 . P1 . C15 . 102.63(14) yes
Cu1 . P1 . C21 . 117.78(10) yes
C9 . P1 . C21 . 104.29(14) yes
C15 . P1 . C21 . 101.10(14) yes
Cu1 . P2 . C27 . 114.03(11) yes
Cu1 . P2 . C33 . 115.17(11) yes
C27 . P2 . C33 . 105.14(16) yes
Cu1 . P2 . C39 . 114.46(11) yes
C27 . P2 . C39 . 103.31(15) yes
C33 . P2 . C39 . 103.37(14) yes
C1 . N1 . C2 . 121.8(3) yes
C1 . N1 . H41 . 119.4 no
C2 . N1 . H41 . 118.7 no
C1 . N2 . C4 . 123.3(3) yes
C1 . N2 . H81 . 118.5 no
C4 . N2 . H81 . 118.2 no
C5 . N3 . C6 . 120.6(3) yes
C5 . N3 . H341 . 119.5 no
C6 . N3 . H341 . 119.9 no
C5 . N4 . C8 . 118.7(3) yes
C5 . N4 . H302 . 120.0 no
C8 . N4 . H302 . 121.3 no
N1 . C1 . N2 . 115.1(3) yes
N1 . C1 . S1 . 121.6(2) yes
N2 . C1 . S1 . 123.3(2) yes
N1 . C2 . C3 . 123.4(3) yes
N1 . C2 . H51 . 117.8 no
C3 . C2 . H51 . 118.8 no
C2 . C3 . C4 . 114.3(3) yes
C2 . C3 . H61 . 122.7 no
C4 . C3 . H61 . 123.0 no
C3 . C4 . N2 . 121.9(3) yes
C3 . C4 . H71 . 119.8 no
N2 . C4 . H71 . 118.3 no
S2 . C5 . N4 . 119.3(3) yes
S2 . C5 . N3 . 120.1(2) yes
N4 . C5 . N3 . 120.6(3) yes
N3 . C6 . C7 . 119.4(3) yes
N3 . C6 . H331 . 120.8 no
C7 . C6 . H331 . 119.8 no
C6 . C7 . C8 . 117.3(3) yes
C6 . C7 . H321 . 121.7 no
C8 . C7 . H321 . 120.9 no
N4 . C8 . C7 . 123.3(3) yes
N4 . C8 . H311 . 117.7 no
C7 . C8 . H311 . 119.0 no
P1 . C9 . C10 . 118.4(2) yes
P1 . C9 . C14 . 122.3(2) yes
C10 . C9 . C14 . 119.3(3) yes
C9 . C10 . C11 . 120.4(3) yes
C9 . C10 . H111 . 119.9 no
C11 . C10 . H111 . 119.6 no
C10 . C11 . C12 . 119.6(3) yes
C10 . C11 . H121 . 119.5 no
C12 . C11 . H121 . 121.0 no
C11 . C12 . C13 . 120.7(3) yes
C11 . C12 . H131 . 118.4 no
C13 . C12 . H131 . 120.8 no
C12 . C13 . C14 . 119.8(3) yes
C12 . C13 . H171 . 120.9 no
C14 . C13 . H171 . 119.2 no
C13 . C14 . C9 . 120.1(3) yes
C13 . C14 . H181 . 119.0 no
C9 . C14 . H181 . 121.0 no
P1 . C15 . C16 . 119.0(3) yes
P1 . C15 . C20 . 119.2(3) yes
C16 . C15 . C20 . 121.6(3) yes
C15 . C16 . C17 . 118.3(3) yes
C15 . C16 . H231 . 121.7 no
C17 . C16 . H231 . 120.0 no
C16 . C17 . C18 . 121.3(4) yes
C16 . C17 . H241 . 119.1 no
C18 . C17 . H241 . 119.6 no
C17 . C18 . C19 . 120.2(4) yes
C17 . C18 . H281 . 121.0 no
C19 . C18 . H281 . 118.7 no
C18 . C19 . C20 . 120.1(4) yes
C18 . C19 . H301 . 120.1 no
C20 . C19 . H301 . 119.8 no
C19 . C20 . C15 . 118.4(3) yes
C19 . C20 . H271 . 120.5 no
C15 . C20 . H271 . 121.1 no
P1 . C21 . C22 . 122.3(2) yes
P1 . C21 . C26 . 118.4(2) yes
C22 . C21 . C26 . 119.0(3) yes
C21 . C22 . C23 . 119.9(3) yes
C21 . C22 . H251 . 120.1 no
C23 . C22 . H251 . 120.0 no
C22 . C23 . C24 . 120.9(3) yes
C22 . C23 . H261 . 120.2 no
C24 . C23 . H261 . 118.9 no
C23 . C24 . C25 . 119.4(3) yes
C23 . C24 . H191 . 120.4 no
C25 . C24 . H191 . 120.2 no
C24 . C25 . C26 . 120.4(3) yes
C24 . C25 . H201 . 118.5 no
C26 . C25 . H201 . 121.2 no
C25 . C26 . C21 . 120.4(3) yes
C25 . C26 . H211 . 120.0 no
C21 . C26 . H211 . 119.6 no
P2 . C27 . C28 . 124.9(3) yes
P2 . C27 . C32 . 117.9(3) yes
C28 . C27 . C32 . 116.8(3) yes
C27 . C28 . C29 . 121.1(3) yes
C27 . C28 . H491 . 119.8 no
C29 . C28 . H491 . 119.1 no
C28 . C29 . C30 . 120.4(4) yes
C28 . C29 . H501 . 119.5 no
C30 . C29 . H501 . 120.1 no
C29 . C30 . C31 . 120.7(4) yes
C29 . C30 . H511 . 118.6 no
C31 . C30 . H511 . 120.6 no
C30 . C31 . C32 . 117.9(4) yes
C30 . C31 . H521 . 122.2 no
C32 . C31 . H521 . 119.9 no
C27 . C32 . C31 . 123.0(4) yes
C27 . C32 . H531 . 118.8 no
C31 . C32 . H531 . 118.2 no
P2 . C33 . C34 . 120.0(3) yes
P2 . C33 . C38 . 121.8(3) yes
C34 . C33 . C38 . 118.1(3) yes
C33 . C34 . C35 . 122.8(4) yes
C33 . C34 . H471 . 118.8 no
C35 . C34 . H471 . 118.4 no
C34 . C35 . C36 . 118.9(4) yes
C34 . C35 . H461 . 120.2 no
C36 . C35 . H461 . 120.9 no
C35 . C36 . C37 . 119.8(4) yes
C35 . C36 . H451 . 119.5 no
C37 . C36 . H451 . 120.6 no
C36 . C37 . C38 . 120.6(4) yes
C36 . C37 . H441 . 120.0 no
C38 . C37 . H441 . 119.4 no
C33 . C38 . C37 . 119.8(4) yes
C33 . C38 . H431 . 120.2 no
C37 . C38 . H431 . 120.0 no
P2 . C39 . C40 . 123.1(3) yes
P2 . C39 . C44 . 119.4(2) yes
C40 . C39 . C44 . 117.4(3) yes
C39 . C40 . C41 . 120.8(4) yes
C39 . C40 . H371 . 121.4 no
C41 . C40 . H371 . 117.7 no
C40 . C41 . C42 . 120.3(3) yes
C40 . C41 . H381 . 119.3 no
C42 . C41 . H381 . 120.4 no
C41 . C42 . C43 . 119.8(3) yes
C41 . C42 . H391 . 120.2 no
C43 . C42 . H391 . 120.0 no
C42 . C43 . C44 . 120.0(3) yes
C42 . C43 . H401 . 121.8 no
C44 . C43 . H401 . 118.2 no
C43 . C44 . C39 . 121.6(3) yes
C43 . C44 . H411 . 119.3 no
C39 . C44 . H411 . 119.1 no
Cl1 . C45 . Cl2 . 111.4(3) yes
Cl1 . C45 . Cl3 . 114.9(3) yes
Cl2 . C45 . Cl3 . 112.4(3) yes
Cl1 . C45 . H551 . 105.8 no
Cl2 . C45 . H551 . 104.8 no
Cl3 . C45 . H551 . 106.5 no
F1 . B1 . F2 . 109.2(4) yes
F1 . B1 . F3 . 108.9(3) yes
F2 . B1 . F3 . 113.0(4) yes
F1 . B1 . F4 . 104.7(3) yes
F2 . B1 . F4 . 110.7(3) yes
F3 . B1 . F4 . 109.9(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H41 . N1 2_776 164.08(16) 0.848 2.032 2.857(6) yes
N2 . H81 . N3 . 165.93(12) 0.847 1.981 2.810(6) yes
N4 . H302 . N4 2_665 172.37(15) 0.861 2.048 2.903(6) yes
N3 . H341 . N2 . 158.61(12) 0.858 1.994 2.810(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/02/15 at 18:09:08
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CU   (    1 ,X'S,U'S)  UNTIL B    (    1 ) 
CONT F    (    1 ,X'S,U[ISO])  UNTIL F    (    8 ) 
RIDE N   (   1,X'S) H   (  41,X'S) 
RIDE N   (   2,X'S) H   (  81,X'S) 
RIDE N   (   3,X'S) H   ( 341,X'S) 
RIDE N   (   4,X'S) H   ( 302,X'S) 
RIDE C   (   2,X'S) H   (  51,X'S) 
RIDE C   (   3,X'S) H   (  61,X'S) 
RIDE C   (   4,X'S) H   (  71,X'S) 
RIDE C   (   6,X'S) H   ( 331,X'S) 
RIDE C   (   7,X'S) H   ( 321,X'S) 
RIDE C   (   8,X'S) H   ( 311,X'S) 
RIDE C   (  10,X'S) H   ( 111,X'S) 
RIDE C   (  11,X'S) H   ( 121,X'S) 
RIDE C   (  12,X'S) H   ( 131,X'S) 
RIDE C   (  13,X'S) H   ( 171,X'S) 
RIDE C   (  14,X'S) H   ( 181,X'S) 
RIDE C   (  16,X'S) H   ( 231,X'S) 
RIDE C   (  17,X'S) H   ( 241,X'S) 
RIDE C   (  18,X'S) H   ( 281,X'S) 
RIDE C   (  19,X'S) H   ( 301,X'S) 
RIDE C   (  20,X'S) H   ( 271,X'S) 
RIDE C   (  22,X'S) H   ( 251,X'S) 
RIDE C   (  23,X'S) H   ( 261,X'S) 
RIDE C   (  24,X'S) H   ( 191,X'S) 
RIDE C   (  25,X'S) H   ( 201,X'S) 
RIDE C   (  26,X'S) H   ( 211,X'S) 
RIDE C   (  28,X'S) H   ( 491,X'S) 
RIDE C   (  29,X'S) H   ( 501,X'S) 
RIDE C   (  30,X'S) H   ( 511,X'S) 
RIDE C   (  31,X'S) H   ( 521,X'S) 
RIDE C   (  32,X'S) H   ( 531,X'S) 
RIDE C   (  34,X'S) H   ( 471,X'S) 
RIDE C   (  35,X'S) H   ( 461,X'S) 
RIDE C   (  36,X'S) H   ( 451,X'S) 
RIDE C   (  37,X'S) H   ( 441,X'S) 
RIDE C   (  38,X'S) H   ( 431,X'S) 
RIDE C   (  40,X'S) H   ( 371,X'S) 
RIDE C   (  41,X'S) H   ( 381,X'S) 
RIDE C   (  42,X'S) H   ( 391,X'S) 
RIDE C   (  43,X'S) H   ( 401,X'S) 
RIDE C   (  44,X'S) H   ( 411,X'S) 
RIDE C   (  45,X'S) H   ( 551,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/02/15 at 18:09:08
#
#LIST     16                                                                    
DISTANCE 1.400000 , 0.01000 = B(1) TO F(1) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(2) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(3) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(4) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(5) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(7) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(6) 
DISTANCE 1.400000 , 0.01000 = B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(2) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(3) 
ANGLE 109.000000 , 1.00000 = F(1) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(2) TO B(1) TO F(3) 
ANGLE 109.000000 , 1.00000 = F(2) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(3) TO B(1) TO F(4) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(6) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(7) 
ANGLE 109.000000 , 1.00000 = F(5) TO B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(6) TO B(1) TO F(7) 
ANGLE 109.000000 , 1.00000 = F(6) TO B(1) TO F(8) 
ANGLE 109.000000 , 1.00000 = F(7) TO B(1) TO F(8) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

