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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_isn127_130k_0m
_database_code_depnum_ccdc_archive 'CCDC 1900489'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_compound_source        'Isaak Nohara'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H37 Cu N O P2 S, F6 P, C H2 Cl2'
_chemical_formula_sum            'C47 H39 Cl2 Cu F6 N O P3 S'
_chemical_formula_weight         1007.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5738(10)
_cell_length_b                   12.4356(12)
_cell_length_c                   18.8853(17)
_cell_angle_alpha                71.646(3)
_cell_angle_beta                 75.679(3)
_cell_angle_gamma                70.826(3)
_cell_volume                     2197.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    130
_cell_measurement_theta_max      70.027
_cell_measurement_theta_min      3.893
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0347 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28575
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.241
_diffrn_reflns_theta_min         3.892
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7776
_reflns_number_total             7961
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+3.6381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          
;
The N-S containing ligans was disordered over 2 different orientations with 
occupancies 0.8 and 0.2.
To model it and refined it ISOR, RIGU and SIMU restraints had to be used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
S1 \\sim N2 \\sim C42 \\sim C41 \\sim C37 \\sim C44 \\sim C39 \\sim C40 \\sim
C38 \\sim C43 \\sim C45 \\sim C46: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C46A \\sim C45A \\sim C44A \\sim C43A \\sim C42A \\sim S2 \\sim C41A \\sim N1
\\sim C37A \\sim C38A \\sim C39A \\sim C40A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(S1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C46A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C41A)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 C46, C45, S1, C44, C43, C42, C41, C40, C39, C38, C37, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, C42A, C43A, C44A, C45A, C46A, C41A, C40A, C39A, C38A, C37A, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: S1(0.8) N2(0.8) C42(0.8) C41(0.8) C37(0.8) H37(0.8) C44(0.8)
 H44(0.8) C39(0.8) H39(0.8) C40(0.8) H40(0.8) C38(0.8) H38(0.8) C43(0.8)
 H43(0.8) C45(0.8) C46(0.8) H46A(0.8) H46B(0.8) H46C(0.8) C46A(0.2) H46D(0.2)
 H46E(0.2) H46F(0.2) C45A(0.2) C44A(0.2) H44A(0.2) C43A(0.2) H43A(0.2)
 C42A(0.2) S2(0.2) C41A(0.2) N1(0.2) C37A(0.2) H37A(0.2) C38A(0.2) H38A(0.2)
 C39A(0.2) H39A(0.2) C40A(0.2) H40A(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C23(H23), C8(H8), C32(H32), C20(H20), C30(H30), C28(H28), C22(H22),
 C14(H14), C6(H6), C36(H36), C12(H12), C21(H21), C2(H2), C27(H27), C16(H16),
 C29(H29), C9(H9), C11(H11), C17(H17), C15(H15), C34(H34), C5(H5), C10(H10),
 C35(H35), C37(H37), C3(H3), C33(H33), C44(H44), C39(H39), C40(H40), C38(H38),
 C4(H4), C43(H43), C44A(H44A), C43A(H43A), C37A(H37A), C38A(H38A), C39A(H39A),
 C40A(H40A)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86043(3) 0.16477(3) 0.77588(2) 0.02241(9) Uani 1 1 d . . . . .
P2 P 0.93219(5) 0.29667(5) 0.67168(3) 0.01529(11) Uani 1 1 d . . . . .
P1 P 0.70241(5) 0.08837(5) 0.76335(3) 0.01534(11) Uani 1 1 d . . . . .
S1 S 0.73189(14) 0.26590(17) 0.88167(9) 0.0179(3) Uani 0.8 1 d . U P A 1
P3 P 0.36101(7) 0.76958(6) 0.68528(4) 0.03049(15) Uani 1 1 d . . . . .
Cl1 Cl 0.14443(8) 0.48648(8) 0.91889(5) 0.0529(2) Uani 1 1 d . . . . .
Cl2 Cl -0.03735(9) 0.72371(8) 0.88361(5) 0.0540(2) Uani 1 1 d . . . . .
O1 O 0.64839(15) 0.34698(13) 0.68692(8) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.9916(11) 0.0802(8) 0.8599(6) 0.0190(7) Uani 0.8 1 d . U P A 1
F5 F 0.26335(16) 0.69181(14) 0.68854(9) 0.0384(4) Uani 1 1 d . . . . .
F3 F 0.3371(2) 0.84009(16) 0.60133(10) 0.0539(5) Uani 1 1 d . . . . .
F4 F 0.2320(2) 0.86280(18) 0.71556(12) 0.0621(5) Uani 1 1 d . . . . .
F2 F 0.4580(2) 0.84510(18) 0.68240(12) 0.0597(5) Uani 1 1 d . . . . .
F6 F 0.3828(2) 0.6995(2) 0.76940(11) 0.0693(6) Uani 1 1 d . . . . .
F1 F 0.48501(19) 0.67527(17) 0.65154(14) 0.0668(6) Uani 1 1 d . . . . .
C19 C 0.7021(2) 0.34078(18) 0.61263(12) 0.0170(4) Uani 1 1 d . . . . .
C25 C 1.1083(2) 0.26799(19) 0.62536(12) 0.0175(4) Uani 1 1 d . . . . .
C13 C 0.5362(2) 0.19542(19) 0.75390(12) 0.0180(4) Uani 1 1 d . . . . .
C18 C 0.5286(2) 0.31381(19) 0.71837(12) 0.0192(4) Uani 1 1 d . . . . .
C24 C 0.8422(2) 0.32170(18) 0.59466(12) 0.0165(4) Uani 1 1 d . . . . .
C31 C 0.8933(2) 0.44279(19) 0.68670(12) 0.0179(4) Uani 1 1 d . . . . .
C26 C 1.1652(2) 0.3597(2) 0.58233(13) 0.0211(4) Uani 1 1 d . . . . .
H26 H 1.1151 0.4390 0.5811 0.025 Uiso 1 1 calc R . . . .
C23 C 0.9036(2) 0.31819(19) 0.52055(12) 0.0200(4) Uani 1 1 d . . . . .
H23 H 0.9989 0.3065 0.5067 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7569(2) 0.03451(18) 0.67868(12) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.6566(2) -0.03606(19) 0.83641(12) 0.0192(4) Uani 1 1 d . . . . .
C8 C 0.8942(2) -0.0224(2) 0.66250(14) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.9548 -0.0290 0.6942 0.029 Uiso 1 1 calc R . . . .
C32 C 0.9277(2) 0.4516(2) 0.75085(13) 0.0244(5) Uani 1 1 d . . . . .
H32 H 0.9694 0.3824 0.7855 0.029 Uiso 1 1 calc R . . . .
C20 C 0.6235(2) 0.35468(19) 0.55999(13) 0.0217(5) Uani 1 1 d . . . . .
H20 H 0.5280 0.3675 0.5736 0.026 Uiso 1 1 calc R . . . .
C30 C 1.1845(2) 0.1521(2) 0.62807(13) 0.0212(4) Uani 1 1 d . . . . .
H30 H 1.1473 0.0892 0.6582 0.025 Uiso 1 1 calc R . . . .
C28 C 1.3691(2) 0.2199(2) 0.54307(13) 0.0256(5) Uani 1 1 d . . . . .
H28 H 1.4572 0.2037 0.5141 0.031 Uiso 1 1 calc R . . . .
C22 C 0.8262(2) 0.3318(2) 0.46700(13) 0.0237(5) Uani 1 1 d . . . . .
H22 H 0.8686 0.3289 0.4168 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4134(2) 0.1663(2) 0.78466(14) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.4143 0.0867 0.8094 0.031 Uiso 1 1 calc R . . . .
C6 C 0.6149(2) -0.1194(2) 0.81977(14) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.6116 -0.1137 0.7689 0.031 Uiso 1 1 calc R . . . .
C36 C 0.8300(3) 0.5448(2) 0.63750(15) 0.0279(5) Uani 1 1 d . . . . .
H36 H 0.8045 0.5399 0.5940 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6686(2) 0.0445(2) 0.63173(13) 0.0238(5) Uani 1 1 d . . . . .
H12 H 0.5749 0.0832 0.6423 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6870(2) 0.3495(2) 0.48700(13) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.6346 0.3582 0.4503 0.029 Uiso 1 1 calc R . . . .
C2 C 0.6607(3) -0.0457(2) 0.91124(14) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.6892 0.0107 0.9230 0.035 Uiso 1 1 calc R . . . .
C27 C 1.2952(2) 0.3349(2) 0.54131(13) 0.0240(5) Uani 1 1 d . . . . .
H27 H 1.3335 0.3975 0.5119 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2869(2) 0.3691(2) 0.74578(15) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.2023 0.4277 0.7436 0.037 Uiso 1 1 calc R . . . .
C42 C 0.8785(5) 0.2352(5) 0.9198(3) 0.0192(10) Uani 0.8 1 d . U P A 1
C29 C 1.3148(2) 0.1280(2) 0.58702(14) 0.0257(5) Uani 1 1 d . . . . .
H29 H 1.3664 0.0488 0.5891 0.031 Uiso 1 1 calc R . . . .
C9 C 0.9426(3) -0.0695(2) 0.60029(15) 0.0315(6) Uani 1 1 d . . . . .
H9 H 1.0361 -0.1089 0.5897 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7184(3) -0.0024(2) 0.56912(14) 0.0320(6) Uani 1 1 d . . . . .
H11 H 0.6585 0.0045 0.5369 0.038 Uiso 1 1 calc R . . . .
C17 C 0.4069(2) 0.4004(2) 0.71517(14) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.4056 0.4805 0.6922 0.032 Uiso 1 1 calc R . . . .
C15 C 0.2907(2) 0.2518(2) 0.77961(15) 0.0312(6) Uani 1 1 d . . . . .
H15 H 0.2083 0.2299 0.7995 0.037 Uiso 1 1 calc R . . . .
C34 C 0.8403(3) 0.6617(2) 0.71455(16) 0.0349(6) Uani 1 1 d . . . . .
H34 H 0.8234 0.7364 0.7237 0.042 Uiso 1 1 calc R . . . .
C41 C 0.9913(4) 0.1328(4) 0.9080(3) 0.0188(6) Uani 0.8 1 d . U P A 1
C5 C 0.5781(3) -0.2106(2) 0.87738(16) 0.0344(6) Uani 1 1 d . . . . .
H5 H 0.5496 -0.2672 0.8658 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8542(3) -0.0587(2) 0.55376(14) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.8873 -0.0904 0.5109 0.039 Uiso 1 1 calc R . . . .
C35 C 0.8036(3) 0.6537(2) 0.65139(17) 0.0348(6) Uani 1 1 d . . . . .
H35 H 0.7601 0.7231 0.6175 0.042 Uiso 1 1 calc R . . . .
C37 C 1.0915(3) -0.0110(2) 0.84311(15) 0.0196(4) Uani 0.8 1 d . U P A 1
H37 H 1.0871 -0.0441 0.8051 0.023 Uiso 0.8 1 calc R . P A 1
C3 C 0.6238(3) -0.1370(3) 0.96899(15) 0.0371(6) Uani 1 1 d . . . . .
H3 H 0.6267 -0.1428 1.0200 0.044 Uiso 1 1 calc R . . . .
C33 C 0.9016(3) 0.5605(2) 0.76426(15) 0.0347(6) Uani 1 1 d . . . . .
H33 H 0.9260 0.5658 0.8080 0.042 Uiso 1 1 calc R . . . .
C44 C 0.7488(6) 0.4151(6) 0.9430(3) 0.0280(11) Uani 0.8 1 d . U P A 1
H44 H 0.7283 0.4821 0.9621 0.034 Uiso 0.8 1 calc R . P A 1
C39 C 1.2048(4) -0.0046(3) 0.9350(2) 0.0213(6) Uani 0.8 1 d . U P A 1
H39 H 1.2798 -0.0334 0.9614 0.026 Uiso 0.8 1 calc R . P A 1
C40 C 1.0983(5) 0.0898(4) 0.94972(19) 0.0201(6) Uani 0.8 1 d . U P A 1
H40 H 1.0975 0.1252 0.9877 0.024 Uiso 0.8 1 calc R . P A 1
C38 C 1.2005(3) -0.0570(4) 0.8807(2) 0.0215(5) Uani 0.8 1 d . U P A 1
H38 H 1.2715 -0.1230 0.8700 0.026 Uiso 0.8 1 calc R . P A 1
C4 C 0.5827(3) -0.2196(2) 0.95171(16) 0.0377(6) Uani 1 1 d . . . . .
H4 H 0.5577 -0.2824 0.9909 0.045 Uiso 1 1 calc R . . . .
C43 C 0.8702(5) 0.3228(4) 0.9506(3) 0.0246(9) Uani 0.8 1 d . U P A 1
H43 H 0.9392 0.3222 0.9749 0.030 Uiso 0.8 1 calc R . P A 1
C45 C 0.6637(4) 0.3987(3) 0.9054(2) 0.0217(7) Uani 0.8 1 d . U P A 1
C46 C 0.5322(4) 0.4795(3) 0.8802(2) 0.0320(7) Uani 0.8 1 d . U P A 1
H46A H 0.5509 0.5262 0.8282 0.048 Uiso 0.8 1 calc GR . P A 1
H46B H 0.4881 0.5323 0.9136 0.048 Uiso 0.8 1 calc GR . P A 1
H46C H 0.4723 0.4325 0.8824 0.048 Uiso 0.8 1 calc GR . P A 1
C47 C 0.1254(3) 0.6313(3) 0.8620(2) 0.0559(9) Uani 1 1 d . . . . .
H47A H 0.1418 0.6304 0.8082 0.067 Uiso 1 1 calc R . . . .
H47B H 0.1942 0.6634 0.8692 0.067 Uiso 1 1 calc R . . . .
C46A C 1.239(2) -0.1124(19) 0.8701(10) 0.051(4) Uani 0.2 1 d . U P A 2
H46D H 1.2830 -0.0860 0.8180 0.076 Uiso 0.2 1 calc GR . P A 2
H46E H 1.1782 -0.1576 0.8710 0.076 Uiso 0.2 1 calc GR . P A 2
H46F H 1.3087 -0.1622 0.9015 0.076 Uiso 0.2 1 calc GR . P A 2
C45A C 1.1678(19) -0.0181(16) 0.8972(9) 0.035(3) Uani 0.2 1 d . U P A 2
C44A C 1.1718(18) 0.0404(15) 0.9435(7) 0.020(3) Uani 0.2 1 d . U P A 2
H44A H 1.2464 0.0136 0.9701 0.024 Uiso 0.2 1 calc R . P A 2
C43A C 1.0722(15) 0.1374(15) 0.9541(8) 0.026(3) Uani 0.2 1 d . U P A 2
H43A H 1.0738 0.1831 0.9856 0.032 Uiso 0.2 1 calc R . P A 2
C42A C 0.9677(18) 0.1638(14) 0.9145(9) 0.018(3) Uani 0.2 1 d . U P A 2
S2 S 0.9953(19) 0.0736(15) 0.8552(10) 0.0472(19) Uani 0.2 1 d . U P A 2
C41A C 0.848(2) 0.260(2) 0.9089(13) 0.022(4) Uani 0.2 1 d . U P A 2
N1 N 0.757(2) 0.277(2) 0.8631(11) 0.017(5) Uani 0.2 1 d . U P A 2
C37A C 0.6545(16) 0.3690(14) 0.8533(9) 0.044(3) Uani 0.2 1 d . U P A 2
H37A H 0.6050 0.3813 0.8145 0.053 Uiso 0.2 1 calc R . P A 2
C38A C 0.614(2) 0.4461(18) 0.8935(9) 0.034(3) Uani 0.2 1 d . U P A 2
H38A H 0.5316 0.5066 0.8898 0.041 Uiso 0.2 1 calc R . P A 2
C39A C 0.702(2) 0.434(3) 0.9427(16) 0.037(5) Uani 0.2 1 d . U P A 2
H39A H 0.6774 0.4915 0.9704 0.044 Uiso 0.2 1 calc R . P A 2
C40A C 0.817(2) 0.348(2) 0.9535(11) 0.029(4) Uani 0.2 1 d . U P A 2
H40A H 0.8738 0.3426 0.9869 0.035 Uiso 0.2 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2770(6) . ?
Cu1 P1 2.2649(6) . ?
Cu1 S1 2.5567(16) . ?
Cu1 N2 2.151(9) . ?
Cu1 S2 2.119(17) . ?
Cu1 N1 2.33(2) . ?
P2 C25 1.821(2) . ?
P2 C24 1.823(2) . ?
P2 C31 1.824(2) . ?
P1 C13 1.833(2) . ?
P1 C7 1.817(2) . ?
P1 C1 1.830(2) . ?
S1 C42 1.748(5) . ?
S1 C45 1.725(4) . ?
P3 F5 1.6102(17) . ?
P3 F3 1.5887(18) . ?
P3 F4 1.5887(18) . ?
P3 F2 1.5841(19) . ?
P3 F6 1.5853(19) . ?
P3 F1 1.5962(19) . ?
Cl1 C47 1.758(4) . ?
Cl2 C47 1.760(4) . ?
O1 C19 1.394(3) . ?
O1 C18 1.394(3) . ?
N2 C41 1.273(12) . ?
N2 C37 1.334(11) . ?
C19 C24 1.392(3) . ?
C19 C20 1.384(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.392(3) . ?
C13 C18 1.397(3) . ?
C13 C14 1.399(3) . ?
C18 C17 1.381(3) . ?
C24 C23 1.397(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.389(3) . ?
C26 C27 1.389(3) . ?
C23 C22 1.391(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.392(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.391(3) . ?
C8 C9 1.387(3) . ?
C32 C33 1.382(4) . ?
C20 C21 1.388(3) . ?
C30 C29 1.391(3) . ?
C28 C27 1.381(3) . ?
C28 C29 1.386(3) . ?
C22 C21 1.386(3) . ?
C14 C15 1.384(3) . ?
C6 C5 1.388(4) . ?
C36 C35 1.386(4) . ?
C12 C11 1.393(3) . ?
C2 C3 1.389(4) . ?
C16 C17 1.384(3) . ?
C16 C15 1.388(4) . ?
C42 C41 1.465(5) . ?
C42 C43 1.358(6) . ?
C9 C10 1.384(4) . ?
C11 C10 1.377(4) . ?
C34 C35 1.383(4) . ?
C34 C33 1.381(4) . ?
C41 C40 1.402(5) . ?
C5 C4 1.384(4) . ?
C37 C38 1.369(4) . ?
C3 C4 1.388(4) . ?
C44 C43 1.416(6) . ?
C44 C45 1.372(6) . ?
C39 C40 1.381(5) . ?
C39 C38 1.393(6) . ?
C45 C46 1.509(5) . ?
C46A C45A 1.35(2) . ?
C45A C44A 1.32(2) . ?
C45A S2 2.01(3) . ?
C44A C43A 1.35(2) . ?
C43A C42A 1.38(2) . ?
C42A S2 1.73(3) . ?
C42A C41A 1.43(2) . ?
C41A N1 1.37(3) . ?
C41A C40A 1.48(3) . ?
N1 C37A 1.29(3) . ?
C37A C38A 1.31(2) . ?
C38A C39A 1.41(3) . ?
C39A C40A 1.34(3) . ?

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 S1 110.40(5) . . ?
P2 Cu1 N1 103.0(5) . . ?
P1 Cu1 P2 116.02(2) . . ?
P1 Cu1 S1 100.95(4) . . ?
P1 Cu1 N1 106.9(5) . . ?
N2 Cu1 P2 116.9(3) . . ?
N2 Cu1 P1 123.4(3) . . ?
N2 Cu1 S1 78.2(3) . . ?
S2 Cu1 P2 116.8(5) . . ?
S2 Cu1 P1 122.1(5) . . ?
S2 Cu1 N1 82.7(7) . . ?
C25 P2 Cu1 121.44(7) . . ?
C25 P2 C24 102.09(10) . . ?
C25 P2 C31 104.22(10) . . ?
C24 P2 Cu1 110.62(7) . . ?
C24 P2 C31 103.72(10) . . ?
C31 P2 Cu1 112.89(7) . . ?
C13 P1 Cu1 113.60(7) . . ?
C7 P1 Cu1 109.81(7) . . ?
C7 P1 C13 106.45(10) . . ?
C7 P1 C1 103.19(10) . . ?
C1 P1 Cu1 120.67(7) . . ?
C1 P1 C13 101.80(10) . . ?
C42 S1 Cu1 92.97(19) . . ?
C45 S1 Cu1 145.38(15) . . ?
C45 S1 C42 92.5(2) . . ?
F3 P3 F5 90.00(10) . . ?
F3 P3 F4 89.00(12) . . ?
F3 P3 F1 88.63(12) . . ?
F4 P3 F5 89.02(10) . . ?
F4 P3 F1 176.42(13) . . ?
F2 P3 F5 179.51(11) . . ?
F2 P3 F3 90.35(11) . . ?
F2 P3 F4 91.34(12) . . ?
F2 P3 F6 90.12(11) . . ?
F2 P3 F1 91.37(12) . . ?
F6 P3 F5 89.53(10) . . ?
F6 P3 F3 179.26(12) . . ?
F6 P3 F4 90.41(13) . . ?
F6 P3 F1 91.93(14) . . ?
F1 P3 F5 88.29(10) . . ?
C19 O1 C18 116.76(16) . . ?
C41 N2 Cu1 120.4(6) . . ?
C41 N2 C37 124.3(8) . . ?
C37 N2 Cu1 112.9(6) . . ?
C24 C19 O1 114.52(18) . . ?
C20 C19 O1 123.31(19) . . ?
C20 C19 C24 122.2(2) . . ?
C26 C25 P2 121.40(17) . . ?
C30 C25 P2 119.14(16) . . ?
C30 C25 C26 119.3(2) . . ?
C18 C13 P1 119.66(16) . . ?
C18 C13 C14 117.0(2) . . ?
C14 C13 P1 123.24(17) . . ?
O1 C18 C13 119.02(19) . . ?
C17 C18 O1 118.4(2) . . ?
C17 C18 C13 122.6(2) . . ?
C19 C24 P2 116.75(16) . . ?
C19 C24 C23 118.14(19) . . ?
C23 C24 P2 125.05(17) . . ?
C32 C31 P2 118.19(17) . . ?
C36 C31 P2 122.89(17) . . ?
C36 C31 C32 118.9(2) . . ?
C27 C26 C25 119.9(2) . . ?
C22 C23 C24 120.4(2) . . ?
C8 C7 P1 116.98(17) . . ?
C12 C7 P1 123.41(17) . . ?
C12 C7 C8 119.6(2) . . ?
C6 C1 P1 122.30(17) . . ?
C2 C1 P1 118.54(17) . . ?
C2 C1 C6 119.1(2) . . ?
C9 C8 C7 120.3(2) . . ?
C33 C32 C31 120.3(2) . . ?
C19 C20 C21 118.6(2) . . ?
C29 C30 C25 120.4(2) . . ?
C27 C28 C29 120.1(2) . . ?
C21 C22 C23 119.9(2) . . ?
C15 C14 C13 120.9(2) . . ?
C5 C6 C1 120.1(2) . . ?
C35 C36 C31 120.5(2) . . ?
C7 C12 C11 119.6(2) . . ?
C22 C21 C20 120.7(2) . . ?
C3 C2 C1 120.8(2) . . ?
C28 C27 C26 120.4(2) . . ?
C17 C16 C15 119.6(2) . . ?
C41 C42 S1 119.0(4) . . ?
C43 C42 S1 110.2(3) . . ?
C43 C42 C41 130.5(4) . . ?
C28 C29 C30 119.8(2) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C11 C12 120.3(2) . . ?
C18 C17 C16 119.2(2) . . ?
C14 C15 C16 120.6(2) . . ?
C33 C34 C35 119.7(2) . . ?
N2 C41 C42 119.6(6) . . ?
N2 C41 C40 119.1(5) . . ?
C40 C41 C42 121.2(4) . . ?
C4 C5 C6 120.3(2) . . ?
C11 C10 C9 120.5(2) . . ?
C34 C35 C36 120.1(2) . . ?
N2 C37 C38 120.0(5) . . ?
C4 C3 C2 119.6(3) . . ?
C34 C33 C32 120.4(2) . . ?
C45 C44 C43 113.7(4) . . ?
C40 C39 C38 118.9(3) . . ?
C39 C40 C41 119.2(3) . . ?
C37 C38 C39 118.4(4) . . ?
C5 C4 C3 120.0(2) . . ?
C42 C43 C44 113.5(4) . . ?
C44 C45 S1 110.2(3) . . ?
C44 C45 C46 130.2(4) . . ?
C46 C45 S1 119.4(3) . . ?
Cl1 C47 Cl2 112.06(18) . . ?
C46A C45A S2 114.8(15) . . ?
C44A C45A C46A 141(2) . . ?
C44A C45A S2 103.8(14) . . ?
C45A C44A C43A 121.4(16) . . ?
C44A C43A C42A 113.3(13) . . ?
C43A C42A S2 114.3(14) . . ?
C43A C42A C41A 130.2(15) . . ?
C41A C42A S2 115.2(16) . . ?
C45A S2 Cu1 160.1(12) . . ?
C42A S2 Cu1 106.5(10) . . ?
C42A S2 C45A 87.0(11) . . ?
C42A C41A C40A 120.3(18) . . ?
N1 C41A C42A 123(2) . . ?
N1 C41A C40A 117(2) . . ?
C41A N1 Cu1 108.6(17) . . ?
C37A N1 Cu1 124.2(16) . . ?
C37A N1 C41A 123(2) . . ?
N1 C37A C38A 124(2) . . ?
C37A C38A C39A 116(2) . . ?
C40A C39A C38A 125(2) . . ?
C39A C40A C41A 114(2) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_isn147_130k_0m
_database_code_depnum_ccdc_archive 'CCDC 1900492'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H43 Cu N O P2 S, F6 P'
_chemical_formula_sum            'C50 H43 Cu F6 N O P3 S'
_chemical_formula_weight         976.36
_chemical_compound_source        'Isaak Nohara'

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5350(5)
_cell_length_b                   12.1924(6)
_cell_length_c                   17.0548(8)
_cell_angle_alpha                82.221(3)
_cell_angle_beta                 71.606(3)
_cell_angle_gamma                88.977(3)
_cell_volume                     2254.30(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      69.698
_cell_measurement_theta_min      4.040
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.668
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.8746.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'DCM / Et2O'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27121
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.090
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6150
_reflns_number_total             8187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²+3.6669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C36(H36), C35(H35), C50(H50), C34(H34), C25(H25), C26(H26),
 C23(H23), C13(H13), C44(H44), C40(H40), C27(H27), C46(H46), C21(H21), C49(H49),
  C14(H14), C20(H20), C15(H15), C17(H17), C48(H48), C41(H41), C47(H47),
 C42(H42), C22(H22), C43(H43), C7(H7), C16(H16), C9(H9), C4(H4), C3(H3), C8(H8)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33656(5) 0.26074(5) 0.31156(3) 0.02559(17) Uani 1 1 d . . . . .
P2 P 0.35789(8) 0.07511(8) 0.32941(6) 0.0242(2) Uani 1 1 d . . . . .
P1 P 0.41806(8) 0.36200(8) 0.18530(6) 0.0238(2) Uani 1 1 d . . . . .
S1 S 0.43172(10) 0.38474(9) 0.39543(7) 0.0360(3) Uani 1 1 d . . . . .
P3 P -0.07639(11) 0.62087(12) 0.20135(8) 0.0449(3) Uani 1 1 d . . . . .
O1 O 0.3474(2) 0.1427(2) 0.16180(16) 0.0245(5) Uani 1 1 d . . . . .
N1 N 0.1809(3) 0.3070(3) 0.3963(2) 0.0286(7) Uani 1 1 d . . . . .
C29 C 0.3037(3) 0.2244(3) 0.1135(2) 0.0241(8) Uani 1 1 d . . . . .
F3 F -0.1199(5) 0.6997(4) 0.2717(2) 0.1022(15) Uani 1 1 d . . . . .
C18 C 0.5777(3) 0.3400(3) 0.1283(2) 0.0257(8) Uani 1 1 d . . . . .
C38 C 0.2655(3) 0.0548(3) 0.2003(2) 0.0244(8) Uani 1 1 d . . . . .
C24 C 0.3324(3) 0.3341(3) 0.1162(2) 0.0251(8) Uani 1 1 d . . . . .
C45 C 0.5055(3) 0.0153(3) 0.2829(2) 0.0280(8) Uani 1 1 d . . . . .
F2 F -0.0546(5) 0.7355(3) 0.1371(3) 0.1034(16) Uani 1 1 d . . . . .
C39 C 0.3043(4) 0.0091(3) 0.4376(2) 0.0289(8) Uani 1 1 d . . . . .
C37 C 0.2600(3) 0.0108(3) 0.2809(2) 0.0252(8) Uani 1 1 d . . . . .
C19 C 0.6143(4) 0.3001(3) 0.0518(2) 0.0293(8) Uani 1 1 d . . . . .
H19 H 0.5549 0.2829 0.0271 0.035 Uiso 1 1 calc R . . . .
C36 C 0.1760(4) -0.0767(3) 0.3213(3) 0.0299(8) Uani 1 1 d . . . . .
H36 H 0.1704 -0.1096 0.3762 0.036 Uiso 1 1 calc R . . . .
C35 C 0.1010(4) -0.1151(3) 0.2804(3) 0.0322(9) Uani 1 1 d . . . . .
H35 H 0.0430 -0.1734 0.3082 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1928(3) 0.0161(3) 0.1576(3) 0.0269(8) Uani 1 1 d . . . . .
C28 C 0.2316(3) 0.1937(3) 0.0676(2) 0.0270(8) Uani 1 1 d . . . . .
C30 C 0.2132(4) 0.0696(4) 0.0681(3) 0.0305(9) Uani 1 1 d . . . . .
C6 C 0.1873(4) 0.3278(4) 0.4710(3) 0.0345(9) Uani 1 1 d . . . . .
C32 C 0.3310(4) 0.0252(4) 0.0107(3) 0.0361(10) Uani 1 1 d . . . . .
H32A H 0.4002 0.0419 0.0291 0.054 Uiso 1 1 calc GR . . . .
H32B H 0.3454 0.0607 -0.0468 0.054 Uiso 1 1 calc GR . . . .
H32C H 0.3222 -0.0551 0.0132 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.5178(4) -0.0986(4) 0.2823(3) 0.0319(9) Uani 1 1 d . . . . .
H50 H 0.4480 -0.1466 0.3066 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4098(4) 0.5121(3) 0.1834(2) 0.0274(8) Uani 1 1 d . . . . .
C10 C 0.0705(4) 0.3032(4) 0.3852(3) 0.0348(9) Uani 1 1 d . . . . .
C34 C 0.1098(4) -0.0695(3) 0.1998(3) 0.0298(8) Uani 1 1 d . . . . .
H34 H 0.0581 -0.0974 0.1729 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2832(4) 0.4165(3) 0.0720(2) 0.0307(9) Uani 1 1 d . . . . .
H25 H 0.3006 0.4922 0.0725 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2090(4) 0.3885(4) 0.0272(3) 0.0325(9) Uani 1 1 d . . . . .
H26 H 0.1745 0.4451 -0.0018 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6667(4) 0.3637(4) 0.1638(3) 0.0329(9) Uani 1 1 d . . . . .
H23 H 0.6430 0.3905 0.2163 0.039 Uiso 1 1 calc R . . . .
C5 C 0.3079(4) 0.3332(4) 0.4802(3) 0.0352(9) Uani 1 1 d . . . . .
C13 C 0.5036(4) 0.5852(4) 0.1354(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.5784 0.5578 0.1028 0.041 Uiso 1 1 calc R . . . .
C44 C 0.3785(4) -0.0539(4) 0.4752(3) 0.0328(9) Uani 1 1 d . . . . .
H44 H 0.4598 -0.0678 0.4432 0.039 Uiso 1 1 calc R . . . .
C40 C 0.1852(4) 0.0294(4) 0.4859(3) 0.0362(10) Uani 1 1 d . . . . .
H40 H 0.1337 0.0735 0.4613 0.043 Uiso 1 1 calc R . . . .
C27 C 0.1849(4) 0.2781(4) 0.0247(2) 0.0302(9) Uani 1 1 d . . . . .
H27 H 0.1353 0.2602 -0.0072 0.036 Uiso 1 1 calc R . . . .
C46 C 0.6075(4) 0.0856(4) 0.2457(3) 0.0344(9) Uani 1 1 d . . . . .
H46 H 0.5997 0.1633 0.2455 0.041 Uiso 1 1 calc R . . . .
F6 F -0.0357(5) 0.5530(4) 0.1277(3) 0.142(3) Uani 1 1 d . . . . .
C21 C 0.8241(4) 0.3088(4) 0.0471(3) 0.0398(10) Uani 1 1 d . . . . .
H21 H 0.9080 0.2977 0.0194 0.048 Uiso 1 1 calc R . . . .
C49 C 0.6311(4) -0.1425(4) 0.2465(3) 0.0389(10) Uani 1 1 d . . . . .
H49 H 0.6393 -0.2202 0.2469 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1065(4) 0.0458(4) 0.0373(3) 0.0376(10) Uani 1 1 d . . . . .
H31A H 0.0962 -0.0344 0.0399 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.1234 0.0812 -0.0204 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.0315 0.0753 0.0727 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.4890(5) 0.6980(4) 0.1348(3) 0.0419(11) Uani 1 1 d . . . . .
H14 H 0.5538 0.7477 0.1016 0.050 Uiso 1 1 calc R . . . .
C20 C 0.7368(4) 0.2852(3) 0.0115(3) 0.0352(9) Uani 1 1 d . . . . .
H20 H 0.7611 0.2587 -0.0411 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3811(4) 0.7390(4) 0.1819(3) 0.0390(10) Uani 1 1 d . . . . .
H15 H 0.3710 0.8167 0.1810 0.047 Uiso 1 1 calc R . . . .
C17 C 0.3025(4) 0.5532(4) 0.2326(3) 0.0403(10) Uani 1 1 d . . . . .
H17 H 0.2389 0.5038 0.2680 0.048 Uiso 1 1 calc R . . . .
C48 C 0.7324(4) -0.0718(5) 0.2100(3) 0.0430(11) Uani 1 1 d . . . . .
H48 H 0.8103 -0.1013 0.1856 0.052 Uiso 1 1 calc R . . . .
C41 C 0.1417(4) -0.0140(4) 0.5694(3) 0.0436(11) Uani 1 1 d . . . . .
H41 H 0.0604 -0.0006 0.6015 0.052 Uiso 1 1 calc R . . . .
C11 C 0.0666(4) 0.2806(4) 0.3018(3) 0.0417(11) Uani 1 1 d . . . . .
H11A H 0.1163 0.3368 0.2581 0.062 Uiso 1 1 calc GR . . . .
H11B H -0.0181 0.2829 0.3012 0.062 Uiso 1 1 calc GR . . . .
H11C H 0.0990 0.2071 0.2916 0.062 Uiso 1 1 calc GR . . . .
C47 C 0.7204(4) 0.0419(4) 0.2090(3) 0.0430(11) Uani 1 1 d . . . . .
H47 H 0.7898 0.0899 0.1831 0.052 Uiso 1 1 calc R . . . .
C42 C 0.2166(5) -0.0773(4) 0.6062(3) 0.0456(12) Uani 1 1 d . . . . .
H42 H 0.1866 -0.1071 0.6635 0.055 Uiso 1 1 calc R . . . .
F1 F -0.2093(4) 0.6197(4) 0.2004(5) 0.132(2) Uani 1 1 d . . . . .
C22 C 0.7890(4) 0.3484(4) 0.1233(3) 0.0370(10) Uani 1 1 d . . . . .
H22 H 0.8490 0.3651 0.1477 0.044 Uiso 1 1 calc R . . . .
C43 C 0.3349(4) -0.0967(4) 0.5593(3) 0.0408(10) Uani 1 1 d . . . . .
H43 H 0.3866 -0.1395 0.5846 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5306(5) 0.3691(4) 0.4541(4) 0.0486(12) Uani 1 1 d . . . . .
C7 C 0.0824(5) 0.3444(4) 0.5370(3) 0.0472(12) Uani 1 1 d . . . . .
H7 H 0.0885 0.3596 0.5887 0.057 Uiso 1 1 calc R . . . .
F5 F -0.1019(7) 0.5124(5) 0.2612(3) 0.163(3) Uani 1 1 d . . . . .
C16 C 0.2885(5) 0.6666(4) 0.2300(3) 0.0479(12) Uani 1 1 d . . . . .
H16 H 0.2137 0.6946 0.2620 0.057 Uiso 1 1 calc R . . . .
C9 C -0.0362(4) 0.3169(5) 0.4493(3) 0.0509(13) Uani 1 1 d . . . . .
H9 H -0.1133 0.3114 0.4408 0.061 Uiso 1 1 calc R . . . .
C4 C 0.3439(5) 0.3076(5) 0.5496(3) 0.0506(12) Uani 1 1 d . . . . .
H4 H 0.2896 0.2791 0.6029 0.061 Uiso 1 1 calc R . . . .
C3 C 0.4688(6) 0.3277(5) 0.5340(4) 0.0568(14) Uani 1 1 d . . . . .
H3 H 0.5071 0.3135 0.5760 0.068 Uiso 1 1 calc R . . . .
F4 F 0.0572(5) 0.6364(6) 0.1945(6) 0.175(3) Uani 1 1 d . . . . .
C8 C -0.0302(5) 0.3382(5) 0.5248(3) 0.0546(14) Uani 1 1 d . . . . .
H8 H -0.1029 0.3486 0.5685 0.066 Uiso 1 1 calc R . . . .
C2 C 0.6625(5) 0.4034(6) 0.4141(5) 0.0665(17) Uani 1 1 d . . . . .
H2A H 0.7051 0.3474 0.3800 0.100 Uiso 1 1 calc GR . . . .
H2B H 0.6999 0.4104 0.4575 0.100 Uiso 1 1 calc GR . . . .
H2C H 0.6688 0.4748 0.3787 0.100 Uiso 1 1 calc GR . . . .


_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 2.2621(11) . ?
Cu1 P1 2.2559(11) . ?
Cu1 S1 2.6780(12) . ?
Cu1 N1 2.044(3) . ?
P2 C45 1.822(4) . ?
P2 C39 1.824(4) . ?
P2 C37 1.836(4) . ?
P1 C18 1.825(4) . ?
P1 C24 1.826(4) . ?
P1 C12 1.828(4) . ?
S1 C5 1.735(5) . ?
S1 C1 1.732(5) . ?
P3 F3 1.591(4) . ?
P3 F2 1.625(5) . ?
P3 F6 1.542(4) . ?
P3 F1 1.539(4) . ?
P3 F5 1.529(5) . ?
P3 F4 1.521(5) . ?
O1 C29 1.396(5) . ?
O1 C38 1.387(5) . ?
N1 C6 1.357(5) . ?
N1 C10 1.348(5) . ?
C29 C24 1.394(5) . ?
C29 C28 1.396(5) . ?
C18 C19 1.391(5) . ?
C18 C23 1.399(5) . ?
C38 C37 1.388(6) . ?
C38 C33 1.396(5) . ?
C24 C25 1.395(6) . ?
C45 C50 1.395(6) . ?
C45 C46 1.392(6) . ?
C39 C44 1.388(6) . ?
C39 C40 1.399(6) . ?
C37 C36 1.403(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.393(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(6) . ?
C33 C30 1.523(6) . ?
C33 C34 1.387(6) . ?
C28 C30 1.530(6) . ?
C28 C27 1.381(6) . ?
C30 C32 1.541(5) . ?
C30 C31 1.528(5) . ?
C6 C5 1.452(6) . ?
C6 C7 1.401(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.389(6) . ?
C12 C13 1.383(6) . ?
C12 C17 1.387(6) . ?
C10 C11 1.500(6) . ?
C10 C9 1.390(6) . ?
C34 H34 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(6) . ?
C5 C4 1.368(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(7) . ?
C27 H27 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(6) . ?
C21 C22 1.384(7) . ?
C49 H49 0.9500 . ?
C49 C48 1.388(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.370(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.382(7) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C1 C3 1.353(8) . ?
C1 C2 1.499(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.370(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.400(8) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 S1 118.75(4) . . ?
P1 Cu1 P2 120.86(4) . . ?
P1 Cu1 S1 96.23(4) . . ?
N1 Cu1 P2 111.35(10) . . ?
N1 Cu1 P1 121.48(10) . . ?
N1 Cu1 S1 79.40(10) . . ?
C45 P2 Cu1 120.15(14) . . ?
C45 P2 C39 105.65(18) . . ?
C45 P2 C37 102.08(17) . . ?
C39 P2 Cu1 114.89(13) . . ?
C39 P2 C37 103.36(18) . . ?
C37 P2 Cu1 108.74(13) . . ?
C18 P1 Cu1 117.59(13) . . ?
C18 P1 C24 105.35(17) . . ?
C18 P1 C12 103.91(18) . . ?
C24 P1 Cu1 109.64(13) . . ?
C24 P1 C12 103.28(18) . . ?
C12 P1 Cu1 115.67(13) . . ?
C5 S1 Cu1 84.21(14) . . ?
C1 S1 Cu1 138.11(18) . . ?
C1 S1 C5 92.3(3) . . ?
F3 P3 F2 84.5(2) . . ?
F6 P3 F3 175.0(3) . . ?
F6 P3 F2 90.7(3) . . ?
F1 P3 F3 87.0(3) . . ?
F1 P3 F2 87.6(3) . . ?
F1 P3 F6 91.4(3) . . ?
F5 P3 F3 95.8(3) . . ?
F5 P3 F2 177.6(4) . . ?
F5 P3 F6 88.9(3) . . ?
F5 P3 F1 90.0(4) . . ?
F4 P3 F3 92.1(4) . . ?
F4 P3 F2 84.7(4) . . ?
F4 P3 F6 88.9(4) . . ?
F4 P3 F1 172.4(4) . . ?
F4 P3 F5 97.6(4) . . ?
C38 O1 C29 114.1(3) . . ?
C6 N1 Cu1 118.0(3) . . ?
C10 N1 Cu1 122.4(3) . . ?
C10 N1 C6 118.9(3) . . ?
O1 C29 C28 119.4(3) . . ?
C24 C29 O1 117.1(3) . . ?
C24 C29 C28 123.5(4) . . ?
C19 C18 P1 123.0(3) . . ?
C19 C18 C23 118.8(4) . . ?
C23 C18 P1 118.2(3) . . ?
O1 C38 C37 117.1(3) . . ?
O1 C38 C33 119.4(3) . . ?
C37 C38 C33 123.5(4) . . ?
C29 C24 P1 118.5(3) . . ?
C29 C24 C25 117.4(4) . . ?
C25 C24 P1 123.7(3) . . ?
C50 C45 P2 121.5(3) . . ?
C46 C45 P2 118.9(3) . . ?
C46 C45 C50 119.6(4) . . ?
C44 C39 P2 123.0(3) . . ?
C44 C39 C40 118.8(4) . . ?
C40 C39 P2 118.1(3) . . ?
C38 C37 P2 117.9(3) . . ?
C38 C37 C36 117.9(3) . . ?
C36 C37 P2 124.2(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36 120.2 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.6 . . ?
C38 C33 C30 117.4(3) . . ?
C34 C33 C38 117.1(4) . . ?
C34 C33 C30 125.5(3) . . ?
C29 C28 C30 117.0(4) . . ?
C27 C28 C29 117.1(4) . . ?
C27 C28 C30 125.9(4) . . ?
C33 C30 C28 106.0(3) . . ?
C33 C30 C32 109.3(3) . . ?
C33 C30 C31 112.1(3) . . ?
C28 C30 C32 108.7(3) . . ?
C31 C30 C28 111.8(3) . . ?
C31 C30 C32 109.0(3) . . ?
N1 C6 C5 117.4(4) . . ?
N1 C6 C7 121.8(4) . . ?
C7 C6 C5 120.8(4) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.5(4) . . ?
C49 C50 H50 119.7 . . ?
C13 C12 P1 123.5(3) . . ?
C13 C12 C17 119.3(4) . . ?
C17 C12 P1 117.2(3) . . ?
N1 C10 C11 117.6(4) . . ?
N1 C10 C9 121.3(4) . . ?
C9 C10 C11 121.1(4) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C6 C5 S1 119.9(3) . . ?
C4 C5 S1 110.0(4) . . ?
C4 C5 C6 130.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C39 C44 H44 119.7 . . ?
C39 C44 C43 120.5(4) . . ?
C43 C44 H44 119.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.4(4) . . ?
C48 C49 H49 120.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C49 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C3 C1 S1 110.0(4) . . ?
C3 C1 C2 130.3(5) . . ?
C2 C1 S1 119.7(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(5) . . ?
C8 C7 H7 120.8 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C5 C4 H4 123.4 . . ?
C5 C4 C3 113.2(5) . . ?
C3 C4 H4 123.4 . . ?
C1 C3 C4 114.5(5) . . ?
C1 C3 H3 122.7 . . ?
C4 C3 H3 122.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_original_sample_id ISN417_130K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_isn109_130k_0m
_database_code_depnum_ccdc_archive 'CCDC 1900491'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;Univ. of Basel
Switzerland
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cu N2 O P2, F6 P, C2 H5 O0.5'
_chemical_formula_sum            'C45 H43 Cu F6 N2 O1.50 P3'
_chemical_formula_weight         906.26
_chemical_compound_source        'Isaak Nohara'

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7193(10)
_cell_length_b                   14.8522(17)
_cell_length_c                   17.864(2)
_cell_angle_alpha                110.080(5)
_cell_angle_beta                 99.380(5)
_cell_angle_gamma                102.758(5)
_cell_volume                     2280.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8293.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25739
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.289
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7338
_reflns_number_total             8116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+6.2950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 \\sim C46-C48
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C46) = Uanis(C48) = Uanis(C47)
4. Others
 Fixed Sof: O2(0.5) C46(0.5) H46A(0.25) H46B(0.25) H46C(0.25) H46D(0.25)
 C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C44(0.5) H44A(0.5) H44B(0.5) C47(0.25)
 H47A(0.25) H47B(0.25) H47C(0.25) C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C46(H46C,H46D), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C39(H39), C29(H29), C30(H30), C14(H14), C38(H38),
 C23(H23), C36(H36), C35(H35), C33(H33), C9(H9), C12(H12), C37(H37), C8(H8),
 C15(H15), C16(H16), C6(H6), C31(H31), C11(H11), C10(H10), C32(H32), C5(H5),
 C2(H2), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,
 H41C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35485(6) 0.35477(4) 0.65334(4) 0.0250(2) Uani 1 1 d . . . . .
P2 P 0.42656(10) 0.21732(7) 0.59751(6) 0.0222(2) Uani 1 1 d . . . . .
P1 P 0.41359(11) 0.41961(8) 0.79328(7) 0.0267(3) Uani 1 1 d . . . . .
P3 P 0.91162(14) 0.63017(10) 0.65245(9) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.3709(3) 0.2058(2) 0.74615(17) 0.0256(6) Uani 1 1 d . . . . .
F1 F 0.9468(4) 0.7302(3) 0.6355(3) 0.0619(10) Uani 1 1 d . . . . .
F2 F 0.9611(4) 0.6942(3) 0.7489(2) 0.0690(10) Uani 1 1 d . . . . .
N2 N 0.1414(4) 0.3270(3) 0.5979(2) 0.0300(8) Uani 1 1 d . . . . .
F6 F 1.0731(4) 0.6265(4) 0.6518(2) 0.0722(11) Uani 1 1 d . . . . .
F5 F 0.8643(5) 0.5671(3) 0.5554(2) 0.0786(13) Uani 1 1 d . . . . .
F3 F 0.7509(4) 0.6363(4) 0.6538(3) 0.0878(15) Uani 1 1 d . . . . .
N1 N 0.4227(4) 0.4684(3) 0.6179(3) 0.0400(10) Uani 1 1 d . . . . .
F4 F 0.8776(7) 0.5309(3) 0.6691(3) 0.0955(17) Uani 1 1 d . . . . .
C26 C 0.3070(4) 0.1075(3) 0.6037(3) 0.0243(8) Uani 1 1 d . . . . .
C25 C 0.2244(4) 0.0196(3) 0.5357(3) 0.0274(9) Uani 1 1 d . . . . .
H25 H 0.2348 0.0108 0.4830 0.033 Uiso 1 1 calc R . . . .
C42 C 0.0357(5) 0.3287(3) 0.5612(3) 0.0303(9) Uani 1 1 d . . . . .
C27 C 0.2892(4) 0.1156(3) 0.6812(3) 0.0250(8) Uani 1 1 d . . . . .
C24 C 0.1259(5) -0.0550(3) 0.5479(3) 0.0316(9) Uani 1 1 d . . . . .
H24 H 0.0673 -0.1122 0.5026 0.038 Uiso 1 1 calc R . . . .
C39 C 0.5328(5) 0.1394(3) 0.4568(3) 0.0298(9) Uani 1 1 d . . . . .
H39 H 0.6102 0.1349 0.4921 0.036 Uiso 1 1 calc R . . . .
C29 C 0.7213(4) 0.3118(3) 0.6710(3) 0.0270(8) Uani 1 1 d . . . . .
H29 H 0.7000 0.3672 0.6647 0.032 Uiso 1 1 calc R . . . .
C30 C 0.8643(5) 0.3184(3) 0.7050(3) 0.0323(10) Uani 1 1 d . . . . .
H30 H 0.9383 0.3785 0.7218 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6092(4) 0.4442(3) 0.8374(3) 0.0290(9) Uani 1 1 d . . . . .
C22 C 0.1975(4) 0.0414(3) 0.6958(3) 0.0274(9) Uani 1 1 d . . . . .
C28 C 0.6093(4) 0.2221(3) 0.6464(3) 0.0250(8) Uani 1 1 d . . . . .
C18 C 0.3000(4) 0.2393(3) 0.8070(3) 0.0273(9) Uani 1 1 d . . . . .
C34 C 0.4231(4) 0.1746(3) 0.4878(3) 0.0240(8) Uani 1 1 d . . . . .
C14 C 0.2489(5) 0.3767(4) 0.9023(3) 0.0348(10) Uani 1 1 d . . . . .
H14 H 0.2585 0.4449 0.9264 0.042 Uiso 1 1 calc R . . . .
C38 C 0.5267(5) 0.1113(4) 0.3739(3) 0.0369(10) Uani 1 1 d . . . . .
H38 H 0.6003 0.0882 0.3539 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2131(4) 0.1699(4) 0.8295(3) 0.0309(9) Uani 1 1 d . . . . .
C23 C 0.1143(4) -0.0449(3) 0.6266(3) 0.0305(9) Uani 1 1 d . . . . .
H23 H 0.0503 -0.0964 0.6335 0.037 Uiso 1 1 calc R . . . .
C36 C 0.3042(5) 0.1538(3) 0.3510(3) 0.0338(10) Uani 1 1 d . . . . .
H36 H 0.2276 0.1589 0.3155 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3102(4) 0.1828(3) 0.4343(3) 0.0281(9) Uani 1 1 d . . . . .
H35 H 0.2381 0.2079 0.4544 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2006(5) 0.0591(3) 0.7852(3) 0.0320(9) Uani 1 1 d . . . . .
C13 C 0.3191(4) 0.3425(3) 0.8409(3) 0.0293(9) Uani 1 1 d . . . . .
C33 C 0.6429(5) 0.1400(4) 0.6566(3) 0.0338(10) Uani 1 1 d . . . . .
H33 H 0.5691 0.0801 0.6408 0.041 Uiso 1 1 calc R . . . .
C9 C 0.8554(5) 0.5376(4) 0.8538(3) 0.0376(11) Uani 1 1 d . . . . .
H9 H 0.9203 0.5872 0.8455 0.045 Uiso 1 1 calc R . . . .
C12 C 0.6618(5) 0.3904(3) 0.8796(3) 0.0318(9) Uani 1 1 d . . . . .
H12 H 0.5970 0.3416 0.8889 0.038 Uiso 1 1 calc R . . . .
C37 C 0.4123(6) 0.1172(4) 0.3201(3) 0.0393(11) Uani 1 1 d . . . . .
H37 H 0.4077 0.0969 0.2641 0.047 Uiso 1 1 calc R . . . .
C8 C 0.7065(5) 0.5175(3) 0.8244(3) 0.0335(10) Uani 1 1 d . . . . .
H8 H 0.6715 0.5533 0.7960 0.040 Uiso 1 1 calc R . . . .
C1 C 0.3878(5) 0.5416(3) 0.8441(3) 0.0326(10) Uani 1 1 d . . . . .
C15 C 0.1646(5) 0.3100(4) 0.9279(3) 0.0403(11) Uani 1 1 d . . . . .
H15 H 0.1206 0.3341 0.9700 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1457(5) 0.2079(4) 0.8911(3) 0.0373(11) Uani 1 1 d . . . . .
H16 H 0.0870 0.1641 0.9079 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4691(5) 0.6066(4) 0.9244(3) 0.0375(11) Uani 1 1 d . . . . .
H6 H 0.5359 0.5868 0.9540 0.045 Uiso 1 1 calc R . . . .
C31 C 0.8970(5) 0.2358(4) 0.7139(3) 0.0374(11) Uani 1 1 d . . . . .
H31 H 0.9929 0.2399 0.7358 0.045 Uiso 1 1 calc R . . . .
C11 C 0.8123(5) 0.4100(4) 0.9080(3) 0.0383(11) Uani 1 1 d . . . . .
H11 H 0.8478 0.3733 0.9352 0.046 Uiso 1 1 calc R . . . .
C40 C 0.4235(5) 0.5301(4) 0.5945(4) 0.0486(14) Uani 1 1 d . . . . .
C43 C -0.1008(5) 0.3310(4) 0.5150(3) 0.0397(11) Uani 1 1 d . . . . .
H43A H -0.1257 0.2823 0.4593 0.060 Uiso 1 1 calc GR . . . .
H43B H -0.0893 0.3967 0.5146 0.060 Uiso 1 1 calc GR . . . .
H43C H -0.1772 0.3156 0.5406 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.3394(6) 0.0392(4) 0.8240(3) 0.0433(12) Uani 1 1 d . . . . .
H20A H 0.3334 -0.0301 0.7962 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.3466 0.0542 0.8814 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.4241 0.0811 0.8182 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.9080(5) 0.4837(4) 0.8957(3) 0.0376(11) Uani 1 1 d . . . . .
H10 H 1.0082 0.4975 0.9155 0.045 Uiso 1 1 calc R . . . .
C32 C 0.7853(5) 0.1468(4) 0.6899(3) 0.0403(11) Uani 1 1 d . . . . .
H32 H 0.8066 0.0915 0.6964 0.048 Uiso 1 1 calc R . . . .
C21 C 0.0658(6) -0.0101(4) 0.7929(3) 0.0446(12) Uani 1 1 d . . . . .
H21A H -0.0208 0.0010 0.7682 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.0716 0.0043 0.8502 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.0623 -0.0789 0.7652 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.4502(6) 0.7000(4) 0.9600(3) 0.0504(14) Uani 1 1 d . . . . .
H5 H 0.5050 0.7434 1.0132 0.060 Uiso 1 1 calc R . . . .
C2 C 0.2866(6) 0.5721(4) 0.8018(3) 0.0493(14) Uani 1 1 d . . . . .
H2 H 0.2317 0.5297 0.7484 0.059 Uiso 1 1 calc R . . . .
C3 C 0.2670(8) 0.6651(5) 0.8387(4) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.1975 0.6843 0.8105 0.084 Uiso 1 1 calc R . . . .
C4 C 0.3496(8) 0.7289(5) 0.9165(4) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.3381 0.7922 0.9403 0.083 Uiso 1 1 calc R . . . .
O2 O -0.2182(11) -0.0291(6) 0.9003(5) 0.059(2) Uani 0.5 1 d . . P C .
C41 C 0.4234(8) 0.6093(5) 0.5630(6) 0.087(3) Uani 1 1 d . . . . .
H41A H 0.3705 0.5796 0.5059 0.130 Uiso 1 1 calc GR . . . .
H41B H 0.5222 0.6452 0.5687 0.130 Uiso 1 1 calc GR . . . .
H41C H 0.3773 0.6549 0.5940 0.130 Uiso 1 1 calc GR . . . .
C46 C -0.2382(16) -0.1049(9) 0.9234(7) 0.056(3) Uani 0.5 1 d D . P . .
H46A H -0.3391 -0.1463 0.8992 0.067 Uiso 0.25 1 calc R . P A 1
H46B H -0.2221 -0.0788 0.9829 0.067 Uiso 0.25 1 calc R . P A 1
H46C H -0.3263 -0.1090 0.9425 0.067 Uiso 0.25 1 calc R . P B 2
H46D H -0.1579 -0.0869 0.9711 0.067 Uiso 0.25 1 calc R . P B 2
C45 C -0.2443(14) 0.1275(9) 0.9020(10) 0.060(3) Uani 0.5 1 d . . P C .
H45A H -0.2855 0.1017 0.8435 0.091 Uiso 0.5 1 calc GR . P . .
H45B H -0.1404 0.1557 0.9143 0.091 Uiso 0.5 1 calc GR . P . .
H45C H -0.2857 0.1786 0.9294 0.091 Uiso 0.5 1 calc GR . P . .
C44 C -0.278(2) 0.0431(13) 0.9318(10) 0.079(5) Uani 0.5 1 d . . P . .
H44A H -0.2429 0.0709 0.9915 0.095 Uiso 0.5 1 calc R . P C .
H44B H -0.3830 0.0138 0.9175 0.095 Uiso 0.5 1 calc R . P . .
C47 C -0.146(3) -0.1667(18) 0.9011(15) 0.056(3) Uani 0.25 1 d D . P C 1
H47A H -0.1458 -0.1821 0.8444 0.084 Uiso 0.25 1 calc GR . P C 1
H47B H -0.1814 -0.2278 0.9086 0.084 Uiso 0.25 1 calc GR . P C 1
H47C H -0.0481 -0.1317 0.9355 0.084 Uiso 0.25 1 calc GR . P C 1
C48 C -0.250(4) -0.2025(14) 0.8691(14) 0.056(3) Uani 0.25 1 d D . P C 2
H48A H -0.3410 -0.2290 0.8273 0.084 Uiso 0.25 1 calc GR . P C 2
H48B H -0.2475 -0.2448 0.8993 0.084 Uiso 0.25 1 calc GR . P C 2
H48C H -0.1705 -0.2003 0.8437 0.084 Uiso 0.25 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2593(11) . ?
Cu1 P1 2.2676(12) . ?
Cu1 N2 2.032(4) . ?
Cu1 N1 2.016(4) . ?
P2 C26 1.830(4) . ?
P2 C28 1.822(4) . ?
P2 C34 1.832(4) . ?
P1 C7 1.837(4) . ?
P1 C13 1.827(5) . ?
P1 C1 1.820(4) . ?
P3 F1 1.592(3) . ?
P3 F2 1.583(4) . ?
P3 F6 1.585(4) . ?
P3 F5 1.590(4) . ?
P3 F3 1.588(4) . ?
P3 F4 1.577(4) . ?
O1 C27 1.391(5) . ?
O1 C18 1.388(5) . ?
N2 C42 1.136(6) . ?
N1 C40 1.128(7) . ?
C26 C25 1.399(6) . ?
C26 C27 1.392(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.399(6) . ?
C42 C43 1.457(6) . ?
C27 C22 1.383(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(7) . ?
C39 H39 0.9300 . ?
C39 C34 1.400(6) . ?
C39 C38 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(6) . ?
C29 C28 1.398(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(7) . ?
C7 C12 1.392(6) . ?
C7 C8 1.387(7) . ?
C22 C23 1.398(6) . ?
C22 C19 1.521(6) . ?
C28 C33 1.391(6) . ?
C18 C17 1.396(6) . ?
C18 C13 1.397(6) . ?
C34 C35 1.390(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.393(6) . ?
C14 C15 1.393(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.385(7) . ?
C17 C19 1.528(6) . ?
C17 C16 1.390(7) . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.387(6) . ?
C36 C37 1.393(7) . ?
C35 H35 0.9300 . ?
C19 C20 1.548(6) . ?
C19 C21 1.534(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.381(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(6) . ?
C9 C10 1.389(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.396(6) . ?
C37 H37 0.9300 . ?
C8 H8 0.9300 . ?
C1 C6 1.399(6) . ?
C1 C2 1.391(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(8) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.381(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(8) . ?
C40 C41 1.468(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.382(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9300 . ?
O2 C46 1.314(13) . ?
O2 C44 1.330(16) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?
C46 C47 1.43(2) . ?
C46 C48 1.41(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C44 1.51(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 113.73(4) . . ?
N2 Cu1 P2 109.72(11) . . ?
N2 Cu1 P1 114.98(11) . . ?
N1 Cu1 P2 116.10(13) . . ?
N1 Cu1 P1 107.63(14) . . ?
N1 Cu1 N2 93.16(16) . . ?
C26 P2 Cu1 110.58(13) . . ?
C26 P2 C34 103.11(19) . . ?
C28 P2 Cu1 116.53(14) . . ?
C28 P2 C26 103.95(18) . . ?
C28 P2 C34 103.11(18) . . ?
C34 P2 Cu1 117.86(13) . . ?
C7 P1 Cu1 111.62(14) . . ?
C13 P1 Cu1 116.30(14) . . ?
C13 P1 C7 105.2(2) . . ?
C1 P1 Cu1 116.76(16) . . ?
C1 P1 C7 102.0(2) . . ?
C1 P1 C13 103.4(2) . . ?
F2 P3 F1 90.6(2) . . ?
F2 P3 F6 91.0(2) . . ?
F2 P3 F5 179.0(2) . . ?
F2 P3 F3 88.4(3) . . ?
F6 P3 F1 89.4(2) . . ?
F6 P3 F5 88.3(2) . . ?
F6 P3 F3 178.9(3) . . ?
F5 P3 F1 88.7(2) . . ?
F3 P3 F1 89.6(2) . . ?
F3 P3 F5 92.3(3) . . ?
F4 P3 F1 179.7(3) . . ?
F4 P3 F2 89.5(2) . . ?
F4 P3 F6 90.3(3) . . ?
F4 P3 F5 91.2(2) . . ?
F4 P3 F3 90.7(3) . . ?
C18 O1 C27 114.1(3) . . ?
C42 N2 Cu1 163.9(4) . . ?
C40 N1 Cu1 162.2(4) . . ?
C25 C26 P2 124.7(3) . . ?
C27 C26 P2 117.2(3) . . ?
C27 C26 C25 117.9(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
N2 C42 C43 179.2(5) . . ?
O1 C27 C26 115.3(4) . . ?
C22 C27 O1 120.3(4) . . ?
C22 C27 C26 124.4(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C34 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C28 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C12 C7 P1 123.0(3) . . ?
C8 C7 P1 117.2(3) . . ?
C8 C7 C12 119.8(4) . . ?
C27 C22 C23 116.6(4) . . ?
C27 C22 C19 117.5(4) . . ?
C23 C22 C19 125.9(4) . . ?
C29 C28 P2 117.6(3) . . ?
C33 C28 P2 123.2(3) . . ?
C33 C28 C29 119.1(4) . . ?
O1 C18 C17 119.5(4) . . ?
O1 C18 C13 116.5(4) . . ?
C17 C18 C13 124.0(4) . . ?
C39 C34 P2 122.9(3) . . ?
C35 C34 P2 118.1(3) . . ?
C35 C34 C39 118.9(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C18 C17 C19 117.7(4) . . ?
C16 C17 C18 116.8(4) . . ?
C16 C17 C19 125.5(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C22 C19 C17 106.8(4) . . ?
C22 C19 C20 108.2(4) . . ?
C22 C19 C21 112.3(4) . . ?
C17 C19 C20 108.6(4) . . ?
C17 C19 C21 111.8(4) . . ?
C21 C19 C20 109.0(4) . . ?
C18 C13 P1 118.0(3) . . ?
C14 C13 P1 124.7(4) . . ?
C14 C13 C18 116.8(4) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C7 C12 H12 120.2 . . ?
C7 C12 C11 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C6 C1 P1 121.7(3) . . ?
C2 C1 P1 119.5(4) . . ?
C2 C1 C6 118.8(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16 119.5 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6 119.9 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
N1 C40 C41 179.2(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C46 O2 C44 118.6(10) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C46 H46A 108.6 . . ?
O2 C46 H46B 108.6 . . ?
O2 C46 H46C 106.9 . . ?
O2 C46 H46D 106.9 . . ?
O2 C46 C47 114.7(13) . . ?
O2 C46 C48 121.7(12) . . ?
H46A C46 H46B 107.6 . . ?
H46C C46 H46D 106.7 . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C48 C46 H46C 106.9 . . ?
C48 C46 H46D 106.9 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
O2 C44 C45 113.8(11) . . ?
O2 C44 H44A 108.8 . . ?
O2 C44 H44B 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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

data_ISN135_130K
_database_code_depnum_ccdc_archive 'CCDC 1900494'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           'CRYSTALS_ver_14.61_build_7264 '

_oxford_structure_analysis_title 'ISN135_130K_0m in Pbca'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_chemical_compound_source        'Isaak Nohara'

_exptl_crystal_recrystallization_method 
; 
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   19.1120(14)
_cell_length_b                   20.3777(15)
_cell_length_c                   22.2356(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8659.8(11)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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 0.0727 0.0534 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 0.2955 0.4335 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 0.3331 0.5567 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 -1.9646 0.5888 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            8

# Given Formula = C49 H41 Cu1 F6 N1 O1 P3 S1 
# Dc =      1.48 Fooo =   3952.00 Mu =     27.69 M =    962.39
# Found Formula = C49 H41 Cu1 F6 N1 O1 P3 S1 
# Dc =      1.48 FOOO =   3952.00 Mu =     27.69 M =    962.39

_chemical_formula_sum            'C49 H41 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_moiety         'C49 H41 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_weight         962.39


_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      70.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.22

_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3952
_exptl_absorpt_coefficient_mu    2.769

# Sheldrick geometric approximatio 1.00 1.00 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_T_max  0.7533
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_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      130
_diffrn_reflns_number            38128
_diffrn_reflns_av_unetI/netI     0.048
_reflns_number_total             7944
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7944 
# Theoretical number of reflections is about 16559 


_diffrn_reflns_theta_min         4.339
_diffrn_reflns_theta_max         70.429
_diffrn_measured_fraction_theta_max 0.960

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              0
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   1.65
_oxford_diffrn_Wilson_scale      287.21

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.48


# 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 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7943
_oxford_refine_ls_R_factor_ref   0.0382
_refine_ls_wR_factor_ref         0.0903
_refine_ls_goodness_of_fit_ref   0.9988
_refine_ls_shift/su_max          0.0014701
_refine_ls_shift/su_mean         0.0000750


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7943
_refine_ls_R_factor_all          0.0382
_refine_ls_wR_factor_all         0.0903

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7100
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_gt          0.0868


_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 7.09P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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 0.488242(13) 0.546969(12) 0.749720(11) 0.0163 1.0000 Uani . . . . . .
S1 S 0.45079(3) 0.62251(2) 0.66242(2) 0.0289 1.0000 Uani . . . . . .
C3 C 0.37773(10) 0.57561(10) 0.64689(9) 0.0254 1.0000 Uani . . . . . .
C4 C 0.34633(10) 0.53431(10) 0.69285(9) 0.0250 1.0000 Uani . . . . . .
N1 N 0.38464(8) 0.52086(8) 0.74297(7) 0.0199 1.0000 Uani . . . . . .
C6 C 0.35880(10) 0.47900(10) 0.78413(8) 0.0247 1.0000 Uani . . . . . .
C7 C 0.29402(12) 0.44862(14) 0.77681(11) 0.0404 1.0000 Uani . . . . . .
C8 C 0.25486(13) 0.46365(17) 0.72671(13) 0.0510 1.0000 Uani . . . . . .
C9 C 0.28008(12) 0.50701(15) 0.68465(11) 0.0418 1.0000 Uani . . . . . .
C10 C 0.40203(11) 0.46391(11) 0.83827(9) 0.0301 1.0000 Uani . . . . . .
C11 C 0.36089(13) 0.58076(13) 0.58711(10) 0.0374 1.0000 Uani . . . . . .
C12 C 0.40742(15) 0.62108(13) 0.55460(10) 0.0419 1.0000 Uani . . . . . .
C13 C 0.45961(13) 0.64686(11) 0.58876(10) 0.0358 1.0000 Uani . . . . . .
P1 P 0.54223(2) 0.46543(2) 0.696378(18) 0.0141 1.0000 Uani . . . . . .
C15 C 0.56859(9) 0.39672(9) 0.74453(8) 0.0162 1.0000 Uani . . . . . .
C16 C 0.58475(8) 0.40999(9) 0.80484(8) 0.0145 1.0000 Uani . . . . . .
O1 O 0.58572(7) 0.47573(6) 0.81951(5) 0.0172 1.0000 Uani . . . . . .
C18 C 0.58227(9) 0.49388(9) 0.87920(8) 0.0159 1.0000 Uani . . . . . .
C19 C 0.56232(9) 0.55898(9) 0.88897(8) 0.0168 1.0000 Uani . . . . . .
P2 P 0.53381(2) 0.60890(2) 0.824750(19) 0.0140 1.0000 Uani . . . . . .
C21 C 0.47510(9) 0.66827(8) 0.86004(8) 0.0161 1.0000 Uani . . . . . .
C22 C 0.40283(10) 0.65852(9) 0.85516(8) 0.0204 1.0000 Uani . . . . . .
C23 C 0.35662(10) 0.70098(10) 0.88361(9) 0.0244 1.0000 Uani . . . . . .
C24 C 0.38182(10) 0.75316(9) 0.91718(8) 0.0230 1.0000 Uani . . . . . .
C25 C 0.45342(10) 0.76370(9) 0.92164(8) 0.0200 1.0000 Uani . . . . . .
C26 C 0.49989(10) 0.72170(9) 0.89286(8) 0.0176 1.0000 Uani . . . . . .
C27 C 0.61025(10) 0.65839(9) 0.80565(9) 0.0208 1.0000 Uani . . . . . .
C28 C 0.60540(14) 0.69941(12) 0.75587(10) 0.0377 1.0000 Uani . . . . . .
C29 C 0.66133(17) 0.73865(14) 0.73907(12) 0.0510 1.0000 Uani . . . . . .
C30 C 0.72243(14) 0.73661(14) 0.77223(16) 0.0550 1.0000 Uani . . . . . .
C31 C 0.72755(13) 0.69719(14) 0.82247(19) 0.0622 1.0000 Uani . . . . . .
C32 C 0.67111(12) 0.65801(12) 0.83970(14) 0.0423 1.0000 Uani . . . . . .
C33 C 0.56320(11) 0.58196(9) 0.94797(8) 0.0230 1.0000 Uani . . . . . .
C34 C 0.58164(12) 0.54040(10) 0.99474(9) 0.0267 1.0000 Uani . . . . . .
C35 C 0.59772(10) 0.47527(10) 0.98332(8) 0.0229 1.0000 Uani . . . . . .
C36 C 0.59817(9) 0.45014(9) 0.92506(8) 0.0171 1.0000 Uani . . . . . .
C37 C 0.61620(9) 0.37841(9) 0.91231(8) 0.0180 1.0000 Uani . . . . . .
C38 C 0.60048(9) 0.36185(9) 0.84684(8) 0.0164 1.0000 Uani . . . . . .
C39 C 0.60152(10) 0.29739(9) 0.82589(9) 0.0222 1.0000 Uani . . . . . .
C40 C 0.58737(11) 0.28236(9) 0.76633(9) 0.0248 1.0000 Uani . . . . . .
C41 C 0.57034(10) 0.33160(9) 0.72594(8) 0.0211 1.0000 Uani . . . . . .
C42 C 0.69429(11) 0.36683(11) 0.92509(10) 0.0314 1.0000 Uani . . . . . .
C43 C 0.57166(13) 0.33409(10) 0.95327(9) 0.0300 1.0000 Uani . . . . . .
C44 C 0.48258(9) 0.42744(9) 0.64240(8) 0.0172 1.0000 Uani . . . . . .
C45 C 0.48353(10) 0.44611(10) 0.58217(9) 0.0231 1.0000 Uani . . . . . .
C46 C 0.43311(11) 0.42205(11) 0.54275(9) 0.0290 1.0000 Uani . . . . . .
C47 C 0.38201(11) 0.37957(10) 0.56281(10) 0.0290 1.0000 Uani . . . . . .
C48 C 0.38056(10) 0.36110(10) 0.62270(10) 0.0269 1.0000 Uani . . . . . .
C49 C 0.43003(10) 0.38510(9) 0.66266(9) 0.0219 1.0000 Uani . . . . . .
C50 C 0.61868(9) 0.48506(9) 0.65065(8) 0.0183 1.0000 Uani . . . . . .
C51 C 0.65436(10) 0.43692(10) 0.61843(9) 0.0243 1.0000 Uani . . . . . .
C52 C 0.70903(12) 0.45377(12) 0.58047(10) 0.0344 1.0000 Uani . . . . . .
C53 C 0.72764(12) 0.51879(14) 0.57428(12) 0.0442 1.0000 Uani . . . . . .
C54 C 0.69310(13) 0.56682(13) 0.60597(14) 0.0473 1.0000 Uani . . . . . .
C55 C 0.63861(11) 0.55018(10) 0.64495(11) 0.0310 1.0000 Uani . . . . . .
P3 P 0.33849(3) 0.27670(3) 0.94613(3) 0.0333 1.0000 Uani . . . . . .
F5 F 0.39085(9) 0.33023(8) 0.91997(9) 0.0654 1.0000 Uani . . . . . .
F3 F 0.39375(10) 0.25976(9) 0.99744(9) 0.0701 1.0000 Uani . . . . . .
F4 F 0.28403(7) 0.29421(7) 0.89393(6) 0.0386 1.0000 Uani . . . . . .
F6 F 0.28666(8) 0.22175(8) 0.97065(8) 0.0545 1.0000 Uani . . . . . .
F1 F 0.30418(13) 0.33056(9) 0.98797(8) 0.0738 1.0000 Uani . . . . . .
F2 F 0.37407(9) 0.22268(8) 0.90373(9) 0.0594 1.0000 Uani . . . . . .
H71 H 0.2774 0.4181 0.8058 0.0493 1.0000 Uiso R . . . . .
H81 H 0.2102 0.4441 0.7211 0.0622 1.0000 Uiso R . . . . .
H91 H 0.2528 0.5185 0.6505 0.0502 1.0000 Uiso R . . . . .
H101 H 0.3777 0.4338 0.8633 0.0372 1.0000 Uiso R . . . . .
H102 H 0.4106 0.5033 0.8599 0.0372 1.0000 Uiso R . . . . .
H103 H 0.4453 0.4452 0.8261 0.0372 1.0000 Uiso R . . . . .
H111 H 0.3218 0.5592 0.5696 0.0452 1.0000 Uiso R . . . . .
H121 H 0.4025 0.6295 0.5128 0.0496 1.0000 Uiso R . . . . .
H131 H 0.4957 0.6747 0.5741 0.0459 1.0000 Uiso R . . . . .
H221 H 0.3853 0.6226 0.8325 0.0232 1.0000 Uiso R . . . . .
H231 H 0.3076 0.6942 0.8801 0.0292 1.0000 Uiso R . . . . .
H241 H 0.3501 0.7818 0.9369 0.0277 1.0000 Uiso R . . . . .
H251 H 0.4707 0.7996 0.9445 0.0264 1.0000 Uiso R . . . . .
H261 H 0.5489 0.7291 0.8957 0.0217 1.0000 Uiso R . . . . .
H281 H 0.5635 0.7001 0.7329 0.0455 1.0000 Uiso R . . . . .
H291 H 0.6571 0.7673 0.7056 0.0582 1.0000 Uiso R . . . . .
H301 H 0.7614 0.7623 0.7600 0.0639 1.0000 Uiso R . . . . .
H311 H 0.7696 0.6967 0.8453 0.0752 1.0000 Uiso R . . . . .
H321 H 0.6743 0.6311 0.8745 0.0524 1.0000 Uiso R . . . . .
H331 H 0.5507 0.6262 0.9561 0.0279 1.0000 Uiso R . . . . .
H341 H 0.5838 0.5570 1.0346 0.0314 1.0000 Uiso R . . . . .
H351 H 0.6082 0.4469 1.0160 0.0279 1.0000 Uiso R . . . . .
H391 H 0.6120 0.2630 0.8533 0.0264 1.0000 Uiso R . . . . .
H401 H 0.5898 0.2381 0.7530 0.0309 1.0000 Uiso R . . . . .
H411 H 0.5595 0.3210 0.6854 0.0257 1.0000 Uiso R . . . . .
H421 H 0.7058 0.3223 0.9173 0.0393 1.0000 Uiso R . . . . .
H422 H 0.7040 0.3767 0.9660 0.0393 1.0000 Uiso R . . . . .
H423 H 0.7214 0.3945 0.8998 0.0393 1.0000 Uiso R . . . . .
H431 H 0.5825 0.2894 0.9455 0.0375 1.0000 Uiso R . . . . .
H432 H 0.5814 0.3440 0.9942 0.0375 1.0000 Uiso R . . . . .
H433 H 0.5235 0.3417 0.9453 0.0375 1.0000 Uiso R . . . . .
H451 H 0.5188 0.4750 0.5679 0.0291 1.0000 Uiso R . . . . .
H461 H 0.4336 0.4353 0.5018 0.0348 1.0000 Uiso R . . . . .
H471 H 0.3483 0.3628 0.5355 0.0355 1.0000 Uiso R . . . . .
H481 H 0.3453 0.3319 0.6365 0.0323 1.0000 Uiso R . . . . .
H491 H 0.4284 0.3728 0.7038 0.0273 1.0000 Uiso R . . . . .
H511 H 0.6410 0.3923 0.6228 0.0299 1.0000 Uiso R . . . . .
H521 H 0.7337 0.4207 0.5591 0.0407 1.0000 Uiso R . . . . .
H531 H 0.7644 0.5307 0.5476 0.0536 1.0000 Uiso R . . . . .
H541 H 0.7067 0.6114 0.6016 0.0546 1.0000 Uiso R . . . . .
H551 H 0.6152 0.5832 0.6674 0.0395 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.062804(9)
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 . 2.5789(6) yes
Cu1 . N1 . 2.0558(16) yes
Cu1 . P1 . 2.2874(5) yes
Cu1 . O1 . 2.8260(13) yes
Cu1 . P2 . 2.2660(5) yes
S1 . C3 . 1.727(2) yes
S1 . C13 . 1.720(2) yes
C3 . C4 . 1.454(3) yes
C3 . C11 . 1.372(3) yes
C4 . N1 . 1.361(3) yes
C4 . C9 . 1.395(3) yes
N1 . C6 . 1.345(3) yes
C6 . C7 . 1.394(3) yes
C6 . C10 . 1.492(3) yes
C7 . C8 . 1.377(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.374(4) yes
C8 . H81 . 0.950 no
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.410(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.359(4) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
P1 . C15 . 1.8332(18) yes
P1 . C44 . 1.8275(18) yes
P1 . C50 . 1.8245(18) yes
C15 . C16 . 1.402(2) yes
C15 . C41 . 1.390(3) yes
C16 . O1 . 1.379(2) yes
C16 . C38 . 1.387(3) yes
O1 . C18 . 1.379(2) yes
C18 . C19 . 1.397(3) yes
C18 . C36 . 1.388(3) yes
C19 . P2 . 1.8360(18) yes
C19 . C33 . 1.393(3) yes
P2 . C21 . 1.8270(18) yes
P2 . C27 . 1.8252(19) yes
C21 . C22 . 1.400(3) yes
C21 . C26 . 1.394(3) yes
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.385(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.389(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.390(3) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.390(3) yes
C27 . C32 . 1.388(3) yes
C28 . C29 . 1.386(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.382(5) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.379(5) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.396(3) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.387(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.386(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.393(3) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.528(2) yes
C37 . C38 . 1.524(2) yes
C37 . C42 . 1.537(3) yes
C37 . C43 . 1.539(3) yes
C38 . C39 . 1.394(3) yes
C39 . C40 . 1.386(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.385(3) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . C45 . 1.392(3) yes
C44 . C49 . 1.398(3) yes
C45 . C46 . 1.392(3) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.379(3) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.384(3) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.387(3) yes
C48 . H481 . 0.950 no
C49 . H491 . 0.950 no
C50 . C51 . 1.393(3) yes
C50 . C55 . 1.386(3) yes
C51 . C52 . 1.386(3) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.379(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.375(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.397(3) yes
C54 . H541 . 0.950 no
C55 . H551 . 0.950 no
P3 . F5 . 1.5905(17) yes
P3 . F3 . 1.5926(15) yes
P3 . F4 . 1.5994(13) yes
P3 . F6 . 1.5913(16) yes
P3 . F1 . 1.5815(19) yes
P3 . F2 . 1.6009(18) 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 . N1 . 80.34(5) yes
S1 . Cu1 . P1 . 99.701(19) yes
N1 . Cu1 . P1 . 102.04(4) yes
S1 . Cu1 . O1 . 154.55(3) yes
N1 . Cu1 . O1 . 122.83(5) yes
P1 . Cu1 . O1 . 67.31(3) yes
S1 . Cu1 . P2 . 109.172(19) yes
N1 . Cu1 . P2 . 124.62(4) yes
P1 . Cu1 . P2 . 127.804(19) yes
O1 . Cu1 . P2 . 68.19(3) yes
Cu1 . S1 . C3 . 92.55(7) yes
Cu1 . S1 . C13 . 149.54(8) yes
C3 . S1 . C13 . 92.78(11) yes
S1 . C3 . C4 . 120.92(15) yes
S1 . C3 . C11 . 109.95(18) yes
C4 . C3 . C11 . 128.9(2) yes
C3 . C4 . N1 . 118.03(18) yes
C3 . C4 . C9 . 120.92(19) yes
N1 . C4 . C9 . 121.0(2) yes
C4 . N1 . Cu1 . 121.72(13) yes
C4 . N1 . C6 . 119.16(17) yes
Cu1 . N1 . C6 . 117.90(13) yes
N1 . C6 . C7 . 121.88(19) yes
N1 . C6 . C10 . 118.44(18) yes
C7 . C6 . C10 . 119.66(19) yes
C6 . C7 . C8 . 118.6(2) yes
C6 . C7 . H71 . 120.6 no
C8 . C7 . H71 . 120.8 no
C7 . C8 . C9 . 120.2(2) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 119.7 no
C4 . C9 . C8 . 119.1(2) yes
C4 . C9 . H91 . 120.3 no
C8 . C9 . H91 . 120.6 no
C6 . C10 . H101 . 109.5 no
C6 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
C6 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C3 . C11 . C12 . 113.2(2) yes
C3 . C11 . H111 . 123.1 no
C12 . C11 . H111 . 123.7 no
C11 . C12 . C13 . 113.7(2) yes
C11 . C12 . H121 . 123.1 no
C13 . C12 . H121 . 123.3 no
S1 . C13 . C12 . 110.41(19) yes
S1 . C13 . H131 . 124.7 no
C12 . C13 . H131 . 124.9 no
Cu1 . P1 . C15 . 112.08(6) yes
Cu1 . P1 . C44 . 111.52(6) yes
C15 . P1 . C44 . 103.38(8) yes
Cu1 . P1 . C50 . 119.41(6) yes
C15 . P1 . C50 . 105.84(8) yes
C44 . P1 . C50 . 103.09(8) yes
P1 . C15 . C16 . 118.14(13) yes
P1 . C15 . C41 . 124.19(14) yes
C16 . C15 . C41 . 117.59(16) yes
C15 . C16 . O1 . 114.62(15) yes
C15 . C16 . C38 . 123.71(16) yes
O1 . C16 . C38 . 121.65(15) yes
C16 . O1 . Cu1 . 111.12(10) yes
C16 . O1 . C18 . 119.18(14) yes
Cu1 . O1 . C18 . 111.04(10) yes
O1 . C18 . C19 . 114.66(15) yes
O1 . C18 . C36 . 121.62(16) yes
C19 . C18 . C36 . 123.72(16) yes
C18 . C19 . P2 . 119.09(13) yes
C18 . C19 . C33 . 117.53(16) yes
P2 . C19 . C33 . 123.35(14) yes
C19 . P2 . Cu1 . 112.21(6) yes
C19 . P2 . C21 . 102.42(8) yes
Cu1 . P2 . C21 . 116.68(6) yes
C19 . P2 . C27 . 104.45(9) yes
Cu1 . P2 . C27 . 116.36(6) yes
C21 . P2 . C27 . 103.05(8) yes
P2 . C21 . C22 . 118.60(14) yes
P2 . C21 . C26 . 122.23(14) yes
C22 . C21 . C26 . 119.14(16) yes
C21 . C22 . C23 . 120.25(17) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.17(18) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.98(17) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.11(17) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 119.9 no
C21 . C26 . C25 . 120.33(17) yes
C21 . C26 . H261 . 119.6 no
C25 . C26 . H261 . 120.1 no
P2 . C27 . C28 . 117.65(16) yes
P2 . C27 . C32 . 122.74(16) yes
C28 . C27 . C32 . 119.58(19) yes
C27 . C28 . C29 . 120.7(2) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 119.4(3) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 120.6 no
C29 . C30 . C31 . 120.6(2) yes
C29 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 120.0(3) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 120.0 no
C31 . C32 . C27 . 119.7(3) yes
C31 . C32 . H321 . 120.3 no
C27 . C32 . H321 . 120.0 no
C19 . C33 . C34 . 120.26(18) yes
C19 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 120.27(18) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 121.58(17) yes
C34 . C35 . H351 . 119.3 no
C36 . C35 . H351 . 119.1 no
C35 . C36 . C18 . 116.48(17) yes
C35 . C36 . C37 . 121.70(16) yes
C18 . C36 . C37 . 121.81(16) yes
C36 . C37 . C38 . 110.15(14) yes
C36 . C37 . C42 . 109.35(15) yes
C38 . C37 . C42 . 109.50(15) yes
C36 . C37 . C43 . 109.07(15) yes
C38 . C37 . C43 . 109.03(15) yes
C42 . C37 . C43 . 109.72(17) yes
C37 . C38 . C16 . 121.94(16) yes
C37 . C38 . C39 . 121.67(16) yes
C16 . C38 . C39 . 116.39(16) yes
C38 . C39 . C40 . 121.65(17) yes
C38 . C39 . H391 . 119.0 no
C40 . C39 . H391 . 119.4 no
C39 . C40 . C41 . 120.35(18) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.8 no
C15 . C41 . C40 . 120.27(17) yes
C15 . C41 . H411 . 119.5 no
C40 . C41 . H411 . 120.2 no
C37 . C42 . H421 . 109.7 no
C37 . C42 . H422 . 109.6 no
H421 . C42 . H422 . 109.5 no
C37 . C42 . H423 . 109.2 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C37 . C43 . H431 . 109.6 no
C37 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 109.5 no
C37 . C43 . H433 . 109.3 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
P1 . C44 . C45 . 120.51(14) yes
P1 . C44 . C49 . 119.86(14) yes
C45 . C44 . C49 . 119.19(17) yes
C44 . C45 . C46 . 120.03(18) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 120.51(19) yes
C45 . C46 . H461 . 119.8 no
C47 . C46 . H461 . 119.7 no
C46 . C47 . C48 . 119.74(18) yes
C46 . C47 . H471 . 120.0 no
C48 . C47 . H471 . 120.3 no
C47 . C48 . C49 . 120.46(19) yes
C47 . C48 . H481 . 119.6 no
C49 . C48 . H481 . 119.9 no
C44 . C49 . C48 . 120.06(18) yes
C44 . C49 . H491 . 119.8 no
C48 . C49 . H491 . 120.2 no
P1 . C50 . C51 . 121.62(14) yes
P1 . C50 . C55 . 118.73(15) yes
C51 . C50 . C55 . 119.51(18) yes
C50 . C51 . C52 . 120.5(2) yes
C50 . C51 . H511 . 119.4 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 119.6(2) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 120.2 no
C52 . C53 . C54 . 120.6(2) yes
C52 . C53 . H531 . 119.9 no
C54 . C53 . H531 . 119.5 no
C53 . C54 . C55 . 120.2(2) yes
C53 . C54 . H541 . 119.8 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C50 . 119.6(2) yes
C54 . C55 . H551 . 120.3 no
C50 . C55 . H551 . 120.1 no
F5 . P3 . F3 . 89.63(9) yes
F5 . P3 . F4 . 89.48(9) yes
F3 . P3 . F4 . 179.04(10) yes
F5 . P3 . F6 . 178.29(12) yes
F3 . P3 . F6 . 90.85(9) yes
F4 . P3 . F6 . 90.03(8) yes
F5 . P3 . F1 . 90.00(12) yes
F3 . P3 . F1 . 90.22(11) yes
F4 . P3 . F1 . 90.12(9) yes
F6 . P3 . F1 . 91.64(12) yes
F5 . P3 . F2 . 89.37(11) yes
F3 . P3 . F2 . 89.50(11) yes
F4 . P3 . F2 . 90.15(9) yes
F6 . P3 . F2 . 89.00(10) yes
F1 . P3 . F2 . 179.31(12) 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
C8 . H81 . C16 6_456 170 0.95 2.56 3.501(3) yes
C33 . H331 . C26 . 135 0.95 2.59 3.328(3) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.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_ISN108_123K
_database_code_depnum_ccdc_archive 'CCDC 1900493'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'ISN108_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Isaak Nohara'

_exptl_crystal_recrystallization_method 
; 
Acetone / Et2O
;
#end of refcif 
_cell_length_a                   10.8352(14)
_cell_length_b                   12.0146(15)
_cell_length_c                   16.754(2)
_cell_angle_alpha                92.081(3)
_cell_angle_beta                 98.546(3)
_cell_angle_gamma                107.937(3)
_cell_volume                     2044.2(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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 0.0727 0.0534 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 0.2955 0.4335 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 0.3331 0.5567 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 -1.9646 0.5888 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 = C45 H35 Cu1 F6 N1 O1 P3 S1 
# Dc =      1.48 Fooo =    928.00 Mu =     28.97 M =    908.30
# Found Formula = C45 H35 Cu1 F6 N1 O1 P3 S1 
# Dc =      1.48 FOOO =    928.00 Mu =     28.97 M =    908.30

_chemical_formula_sum            'C45 H35 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_moiety         'C45 H35 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_weight         908.30


_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    2.897

# Sheldrick geometric approximatio 0.63 0.65 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.65
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# 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        'USER DEFINED DATA REDUCTION'
_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      123
_diffrn_reflns_number            26148
_reflns_number_total             7456
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7456 
# Theoretical number of reflections is about 15605 


_diffrn_reflns_theta_min         2.677
_diffrn_reflns_theta_max         70.327
_diffrn_measured_fraction_theta_max 0.957

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.981


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.56
_refine_diff_density_max         1.05


# 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 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7422
_oxford_refine_ls_R_factor_ref   0.0389
_refine_ls_wR_factor_ref         0.0933
_refine_ls_goodness_of_fit_ref   0.9868
_refine_ls_shift/su_max          0.0008731
_refine_ls_shift/su_mean         0.0000325


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7422
_refine_ls_R_factor_all          0.0389
_refine_ls_wR_factor_all         0.0933

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7376
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0933


_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: 
 3.19 4.18 1.15 
;

# 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
C1 C 0.4765(2) 0.15081(19) 0.44861(14) 0.0322 1.0000 Uani . . . . . .
C2 C 0.5404(2) 0.17166(19) 0.52641(14) 0.0336 1.0000 Uani . . . . . .
C3 C 0.6461(2) 0.27912(19) 0.54079(13) 0.0288 1.0000 Uani . . . . . .
C4 C 0.66057(19) 0.33921(17) 0.47315(12) 0.0232 1.0000 Uani . . . . . .
C5 C 0.76331(19) 0.44608(17) 0.46021(11) 0.0214 1.0000 Uani . . . . . .
C6 C 0.8346(2) 0.52975(19) 0.52396(12) 0.0294 1.0000 Uani . . . . . .
C7 C 0.9308(2) 0.62754(19) 0.50800(13) 0.0316 1.0000 Uani . . . . . .
C8 C 0.9539(2) 0.64182(17) 0.42871(12) 0.0249 1.0000 Uani . . . . . .
C9 C 0.87826(18) 0.55573(16) 0.36873(11) 0.0212 1.0000 Uani . . . . . .
C10 C 0.62297(18) 0.54021(16) 0.20492(11) 0.0199 1.0000 Uani . . . . . .
C11 C 0.57668(18) 0.57051(17) 0.27350(12) 0.0239 1.0000 Uani . . . . . .
C12 C 0.5805(2) 0.68561(19) 0.29118(14) 0.0318 1.0000 Uani . . . . . .
C13 C 0.6327(2) 0.77123(19) 0.24139(16) 0.0382 1.0000 Uani . . . . . .
C14 C 0.6828(3) 0.7435(2) 0.17553(17) 0.0427 1.0000 Uani . . . . . .
C15 C 0.6777(2) 0.62738(19) 0.15691(14) 0.0317 1.0000 Uani . . . . . .
C16 C 0.42651(17) 0.32780(16) 0.13851(11) 0.0179 1.0000 Uani . . . . . .
C17 C 0.35203(18) 0.21524(16) 0.15241(11) 0.0203 1.0000 Uani . . . . . .
C18 C 0.2203(2) 0.16960(18) 0.11584(12) 0.0249 1.0000 Uani . . . . . .
C19 C 0.16457(18) 0.23623(18) 0.06460(12) 0.0243 1.0000 Uani . . . . . .
C20 C 0.23809(19) 0.34902(19) 0.05190(12) 0.0247 1.0000 Uani . . . . . .
C21 C 0.36793(19) 0.39496(17) 0.08867(11) 0.0224 1.0000 Uani . . . . . .
C22 C 0.68494(18) 0.37560(16) 0.09844(11) 0.0185 1.0000 Uani . . . . . .
C23 C 0.62203(19) 0.33757(17) 0.01874(11) 0.0214 1.0000 Uani . . . . . .
C24 C 0.6923(2) 0.32242(17) -0.04162(11) 0.0246 1.0000 Uani . . . . . .
C25 C 0.8272(2) 0.34505(17) -0.02263(12) 0.0245 1.0000 Uani . . . . . .
C26 C 0.89278(19) 0.38404(17) 0.05589(12) 0.0228 1.0000 Uani . . . . . .
C27 C 0.82122(18) 0.39749(16) 0.11519(11) 0.0184 1.0000 Uani . . . . . .
C28 C 0.99359(18) 0.40824(17) 0.22540(11) 0.0193 1.0000 Uani . . . . . .
C29 C 1.11402(19) 0.49223(18) 0.22388(11) 0.0241 1.0000 Uani . . . . . .
C30 C 1.22816(19) 0.46685(19) 0.25444(12) 0.0264 1.0000 Uani . . . . . .
C31 C 1.22054(19) 0.36126(19) 0.28630(12) 0.0253 1.0000 Uani . . . . . .
C32 C 1.09836(19) 0.27946(18) 0.29000(11) 0.0222 1.0000 Uani . . . . . .
C33 C 0.98193(17) 0.30212(16) 0.25987(11) 0.0186 1.0000 Uani . . . . . .
C34 C 0.84351(18) 0.10142(16) 0.34145(11) 0.0202 1.0000 Uani . . . . . .
C35 C 0.8945(2) 0.01260(18) 0.32020(13) 0.0287 1.0000 Uani . . . . . .
C36 C 0.9029(2) -0.0714(2) 0.37312(15) 0.0369 1.0000 Uani . . . . . .
C37 C 0.8601(2) -0.0688(2) 0.44665(16) 0.0394 1.0000 Uani . . . . . .
C38 C 0.8113(2) 0.0196(2) 0.46874(14) 0.0351 1.0000 Uani . . . . . .
C39 C 0.80189(18) 0.10428(18) 0.41581(12) 0.0249 1.0000 Uani . . . . . .
C40 C 0.75552(18) 0.11477(15) 0.17593(11) 0.0193 1.0000 Uani . . . . . .
C41 C 0.62233(19) 0.04774(17) 0.16213(12) 0.0224 1.0000 Uani . . . . . .
C42 C 0.5702(2) -0.02933(18) 0.09333(13) 0.0290 1.0000 Uani . . . . . .
C43 C 0.6496(2) -0.03828(18) 0.03682(13) 0.0316 1.0000 Uani . . . . . .
C44 C 0.7805(2) 0.0292(2) 0.04949(13) 0.0326 1.0000 Uani . . . . . .
C45 C 0.8341(2) 0.10485(18) 0.11954(12) 0.0267 1.0000 Uani . . . . . .
Cu1 Cu 0.69609(2) 0.32174(2) 0.295023(15) 0.0168 1.0000 Uani . . . . . .
S1 S 0.54037(4) 0.26478(4) 0.39194(3) 0.0240 1.0000 Uani . . . . . .
N1 N 0.78623(15) 0.45863(13) 0.38350(9) 0.0191 1.0000 Uani . . . . . .
P1 P 0.60015(4) 0.38470(4) 0.18387(3) 0.0158 1.0000 Uani . . . . . .
O1 O 0.87941(12) 0.43580(11) 0.19564(7) 0.0192 1.0000 Uani . . . . . .
P2 P 0.81757(4) 0.20735(4) 0.27069(3) 0.0159 1.0000 Uani . . . . . .
P3 P 0.22638(7) -0.12061(5) 0.25218(4) 0.0369 1.0000 Uani . . . . . .
F3 F 0.1556(3) -0.0255(3) 0.25216(17) 0.1205 1.0000 Uani . . . . . .
F4 F 0.2010(3) -0.1438(3) 0.34128(13) 0.0976 1.0000 Uani . . . . . .
F5 F 0.2621(3) -0.0904(2) 0.16538(12) 0.0920 1.0000 Uani . . . . . .
F6 F 0.2927(2) -0.22111(18) 0.25144(15) 0.0777 1.0000 Uani . . . . . .
F1 F 0.3647(3) -0.0301(3) 0.28633(18) 0.1264 1.0000 Uani . . . . . .
F2 F 0.0938(3) -0.2154(3) 0.2159(3) 0.1585 1.0000 Uani . . . . . .
H11 H 0.4053 0.0822 0.4280 0.0395 1.0000 Uiso R . . . . .
H21 H 0.5168 0.1198 0.5671 0.0406 1.0000 Uiso R . . . . .
H31 H 0.7013 0.3061 0.5918 0.0354 1.0000 Uiso R . . . . .
H61 H 0.8169 0.5190 0.5775 0.0361 1.0000 Uiso R . . . . .
H71 H 0.9813 0.6849 0.5507 0.0371 1.0000 Uiso R . . . . .
H81 H 1.0194 0.7091 0.4164 0.0304 1.0000 Uiso R . . . . .
H91 H 0.8925 0.5657 0.3145 0.0260 1.0000 Uiso R . . . . .
H111 H 0.5426 0.5120 0.3082 0.0286 1.0000 Uiso R . . . . .
H121 H 0.5472 0.7053 0.3372 0.0394 1.0000 Uiso R . . . . .
H131 H 0.6338 0.8496 0.2529 0.0461 1.0000 Uiso R . . . . .
H141 H 0.7211 0.8030 0.1426 0.0517 1.0000 Uiso R . . . . .
H151 H 0.7117 0.6083 0.1110 0.0385 1.0000 Uiso R . . . . .
H171 H 0.3909 0.1696 0.1868 0.0252 1.0000 Uiso R . . . . .
H181 H 0.1690 0.0934 0.1260 0.0304 1.0000 Uiso R . . . . .
H191 H 0.0758 0.2041 0.0381 0.0298 1.0000 Uiso R . . . . .
H201 H 0.1988 0.3947 0.0179 0.0302 1.0000 Uiso R . . . . .
H211 H 0.4177 0.4725 0.0802 0.0272 1.0000 Uiso R . . . . .
H231 H 0.5296 0.3218 0.0056 0.0259 1.0000 Uiso R . . . . .
H241 H 0.6481 0.2967 -0.0956 0.0295 1.0000 Uiso R . . . . .
H251 H 0.8750 0.3335 -0.0636 0.0295 1.0000 Uiso R . . . . .
H261 H 0.9855 0.4016 0.0686 0.0282 1.0000 Uiso R . . . . .
H291 H 1.1186 0.5654 0.2026 0.0298 1.0000 Uiso R . . . . .
H301 H 1.3118 0.5226 0.2533 0.0321 1.0000 Uiso R . . . . .
H311 H 1.2990 0.3441 0.3059 0.0306 1.0000 Uiso R . . . . .
H321 H 1.0943 0.2076 0.3130 0.0277 1.0000 Uiso R . . . . .
H351 H 0.9225 0.0101 0.2692 0.0354 1.0000 Uiso R . . . . .
H361 H 0.9390 -0.1307 0.3592 0.0443 1.0000 Uiso R . . . . .
H371 H 0.8640 -0.1278 0.4823 0.0465 1.0000 Uiso R . . . . .
H381 H 0.7840 0.0221 0.5199 0.0426 1.0000 Uiso R . . . . .
H391 H 0.7672 0.1643 0.4304 0.0301 1.0000 Uiso R . . . . .
H411 H 0.5678 0.0552 0.2001 0.0278 1.0000 Uiso R . . . . .
H421 H 0.4802 -0.0763 0.0845 0.0350 1.0000 Uiso R . . . . .
H431 H 0.6135 -0.0910 -0.0105 0.0382 1.0000 Uiso R . . . . .
H441 H 0.8340 0.0240 0.0103 0.0393 1.0000 Uiso R . . . . .
H451 H 0.9248 0.1498 0.1289 0.0319 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17988(7)
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
C1 . C2 . 1.357(3) yes
C1 . S1 . 1.721(2) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.422(3) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.369(3) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.465(3) yes
C4 . S1 . 1.736(2) yes
C5 . C6 . 1.395(3) yes
C5 . N1 . 1.350(2) yes
C6 . C7 . 1.375(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.395(3) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.382(3) yes
C8 . H81 . 0.950 no
C9 . N1 . 1.339(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.399(3) yes
C10 . C15 . 1.384(3) yes
C10 . P1 . 1.8215(19) yes
C11 . C12 . 1.390(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.385(3) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.374(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.401(3) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C16 . C17 . 1.393(3) yes
C16 . C21 . 1.399(3) yes
C16 . P1 . 1.8247(18) yes
C17 . C18 . 1.396(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.391(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.387(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.379(3) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.396(3) yes
C22 . C27 . 1.400(3) yes
C22 . P1 . 1.8291(18) yes
C23 . C24 . 1.391(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.386(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.388(3) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.382(3) yes
C26 . H261 . 0.950 no
C27 . O1 . 1.396(2) yes
C28 . C29 . 1.387(3) yes
C28 . C33 . 1.397(3) yes
C28 . O1 . 1.404(2) yes
C29 . C30 . 1.393(3) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.378(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.396(3) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.397(3) yes
C32 . H321 . 0.950 no
C33 . P2 . 1.8338(18) yes
C34 . C35 . 1.402(3) yes
C34 . C39 . 1.389(3) yes
C34 . P2 . 1.8263(19) yes
C35 . C36 . 1.382(3) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.382(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.386(4) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.391(3) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C40 . C41 . 1.399(3) yes
C40 . C45 . 1.388(3) yes
C40 . P2 . 1.8176(18) yes
C41 . C42 . 1.383(3) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.393(3) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.380(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.392(3) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
Cu1 . S1 . 2.4770(5) yes
Cu1 . N1 . 2.0640(15) yes
Cu1 . P1 . 2.2655(5) yes
Cu1 . O1 . 2.8405(13) yes
Cu1 . P2 . 2.2406(5) yes
P3 . F3 . 1.560(2) yes
P3 . F4 . 1.5771(19) yes
P3 . F5 . 1.5859(19) yes
P3 . F6 . 1.5849(18) yes
P3 . F1 . 1.566(3) yes
P3 . F2 . 1.553(3) 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
C2 . C1 . S1 . 111.43(16) yes
C2 . C1 . H11 . 124.4 no
S1 . C1 . H11 . 124.2 no
C1 . C2 . C3 . 113.09(19) yes
C1 . C2 . H21 . 123.4 no
C3 . C2 . H21 . 123.5 no
C2 . C3 . C4 . 112.9(2) yes
C2 . C3 . H31 . 123.7 no
C4 . C3 . H31 . 123.5 no
C3 . C4 . C5 . 130.01(19) yes
C3 . C4 . S1 . 110.60(16) yes
C5 . C4 . S1 . 119.23(14) yes
C4 . C5 . C6 . 121.74(17) yes
C4 . C5 . N1 . 116.44(16) yes
C6 . C5 . N1 . 121.82(18) yes
C5 . C6 . C7 . 118.93(19) yes
C5 . C6 . H61 . 120.4 no
C7 . C6 . H61 . 120.7 no
C6 . C7 . C8 . 119.56(19) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 120.3 no
C7 . C8 . C9 . 118.10(19) yes
C7 . C8 . H81 . 120.8 no
C9 . C8 . H81 . 121.1 no
C8 . C9 . N1 . 123.11(18) yes
C8 . C9 . H91 . 118.4 no
N1 . C9 . H91 . 118.5 no
C11 . C10 . C15 . 119.01(18) yes
C11 . C10 . P1 . 116.17(14) yes
C15 . C10 . P1 . 124.78(16) yes
C10 . C11 . C12 . 120.4(2) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 119.8(2) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C14 . 120.4(2) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 120.0(2) yes
C13 . C14 . H141 . 120.1 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C10 . 120.3(2) yes
C14 . C15 . H151 . 119.9 no
C10 . C15 . H151 . 119.8 no
C17 . C16 . C21 . 119.61(17) yes
C17 . C16 . P1 . 119.58(14) yes
C21 . C16 . P1 . 120.80(14) yes
C16 . C17 . C18 . 119.94(18) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 119.71(19) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 120.30(18) yes
C18 . C19 . H191 . 119.7 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.15(19) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 120.0 no
C16 . C21 . C20 . 120.25(18) yes
C16 . C21 . H211 . 119.9 no
C20 . C21 . H211 . 119.9 no
C23 . C22 . C27 . 117.39(16) yes
C23 . C22 . P1 . 124.58(14) yes
C27 . C22 . P1 . 117.74(14) yes
C22 . C23 . C24 . 121.20(17) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 119.68(18) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.49(17) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 119.00(18) yes
C25 . C26 . H261 . 120.5 no
C27 . C26 . H261 . 120.5 no
C22 . C27 . C26 . 122.21(17) yes
C22 . C27 . O1 . 115.12(15) yes
C26 . C27 . O1 . 122.65(16) yes
C29 . C28 . C33 . 122.81(17) yes
C29 . C28 . O1 . 117.73(17) yes
C33 . C28 . O1 . 119.32(16) yes
C28 . C29 . C30 . 118.36(19) yes
C28 . C29 . H291 . 120.8 no
C30 . C29 . H291 . 120.8 no
C29 . C30 . C31 . 120.40(18) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 120.43(18) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 120.63(18) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C28 . 117.27(17) yes
C32 . C33 . P2 . 123.92(15) yes
C28 . C33 . P2 . 118.61(14) yes
C35 . C34 . C39 . 119.56(18) yes
C35 . C34 . P2 . 121.76(15) yes
C39 . C34 . P2 . 118.49(14) yes
C34 . C35 . C36 . 119.9(2) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 120.2(2) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 119.8 no
C36 . C37 . C38 . 120.3(2) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 119.7 no
C37 . C38 . C39 . 119.9(2) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C34 . 120.0(2) yes
C38 . C39 . H391 . 120.1 no
C34 . C39 . H391 . 119.8 no
C41 . C40 . C45 . 119.59(17) yes
C41 . C40 . P2 . 116.97(14) yes
C45 . C40 . P2 . 123.40(14) yes
C40 . C41 . C42 . 120.05(18) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 120.0 no
C41 . C42 . C43 . 119.99(19) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.17(19) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C45 . 120.0(2) yes
C43 . C44 . H441 . 120.0 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C40 . 120.16(19) yes
C44 . C45 . H451 . 120.0 no
C40 . C45 . H451 . 119.8 no
S1 . Cu1 . N1 . 81.34(5) yes
S1 . Cu1 . P1 . 110.02(2) yes
N1 . Cu1 . P1 . 110.83(5) yes
S1 . Cu1 . O1 . 167.97(3) yes
N1 . Cu1 . O1 . 88.66(5) yes
P1 . Cu1 . O1 . 67.33(3) yes
S1 . Cu1 . P2 . 119.44(2) yes
N1 . Cu1 . P2 . 115.14(5) yes
P1 . Cu1 . P2 . 115.38(2) yes
O1 . Cu1 . P2 . 70.94(3) yes
C4 . S1 . C1 . 91.95(10) yes
C4 . S1 . Cu1 . 91.96(7) yes
C1 . S1 . Cu1 . 140.70(8) yes
C5 . N1 . C9 . 118.45(16) yes
C5 . N1 . Cu1 . 119.82(13) yes
C9 . N1 . Cu1 . 121.34(13) yes
C22 . P1 . C16 . 103.35(8) yes
C22 . P1 . C10 . 105.66(8) yes
C16 . P1 . C10 . 101.97(8) yes
C22 . P1 . Cu1 . 110.39(6) yes
C16 . P1 . Cu1 . 125.66(6) yes
C10 . P1 . Cu1 . 108.06(6) yes
C28 . O1 . C27 . 117.40(13) yes
C28 . O1 . Cu1 . 104.05(10) yes
C27 . O1 . Cu1 . 107.46(10) yes
C33 . P2 . C34 . 106.08(9) yes
C33 . P2 . C40 . 105.13(8) yes
C34 . P2 . C40 . 101.53(9) yes
C33 . P2 . Cu1 . 108.39(6) yes
C34 . P2 . Cu1 . 120.81(6) yes
C40 . P2 . Cu1 . 113.61(6) yes
F3 . P3 . F4 . 89.28(12) yes
F3 . P3 . F5 . 90.88(11) yes
F4 . P3 . F5 . 175.78(17) yes
F3 . P3 . F6 . 177.73(17) yes
F4 . P3 . F6 . 90.34(12) yes
F5 . P3 . F6 . 89.67(11) yes
F3 . P3 . F1 . 93.2(2) yes
F4 . P3 . F1 . 90.07(17) yes
F5 . P3 . F1 . 85.71(16) yes
F6 . P3 . F1 . 89.07(17) yes
F3 . P3 . F2 . 90.2(2) yes
F4 . P3 . F2 . 91.5(2) yes
F5 . P3 . F2 . 92.7(2) yes
F6 . P3 . F2 . 87.58(17) yes
F1 . P3 . F2 . 176.3(2) 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
C9 . H91 . O1 . 136 0.95 2.44 3.195(3) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 2 8 x .
-1 2 8 x .
4 3 2 x .
-5 4 7 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.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_ISN109_123K
_database_code_depnum_ccdc_archive 'CCDC 1900490'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'ISN109_123K_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Isaak Nohara'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   10.5055(13)
_cell_length_b                   21.487(3)
_cell_length_c                   19.094(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.118(4)
_cell_angle_gamma                90
_cell_volume                     4293.0(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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 0.0727 0.0534 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 0.2955 0.4335 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'
Cu -1.9646 0.5888 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'
S 0.3331 0.5567 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'


_cell_formula_units_Z            4

# Given Formula = C40 H40 Cu1 F6 N4 O2 P3 S1 
# Dc =      1.41 Fooo =   1872.00 Mu =     27.94 M =    911.30
# Found Formula = C48 H39 Cu1 F6 N1 O1 P3 S1 
# Dc =      1.47 FOOO =   1944.00 Mu =     27.85 M =    948.36

_chemical_formula_sum            'C48 H39 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_moiety         'C48 H39 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_weight         948.36


_cell_measurement_reflns_used    9483
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.060

_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    2.785

# Sheldrick geometric approximatio 0.85 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_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      123
_diffrn_reflns_number            56802
_reflns_number_total             7797
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7797 
# Theoretical number of reflections is about 16357 


_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         70.234
_diffrn_measured_fraction_theta_max 0.954

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.07
_refine_diff_density_max         1.23


# 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 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     690
_refine_ls_number_parameters     602
_refine_ls_number_reflns         7742
_oxford_refine_ls_R_factor_ref   0.0505
_refine_ls_wR_factor_ref         0.0877
_refine_ls_goodness_of_fit_ref   0.9592
_refine_ls_shift/su_max          0.0018078
_refine_ls_shift/su_mean         0.0000492


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7742
_refine_ls_R_factor_all          0.0505
_refine_ls_wR_factor_all         0.0877

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7732
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_gt          0.0877


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #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: 
 1.96 2.46 0.678 
;

# 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
C5 C -0.0868(2) 0.79376(9) 0.45064(12) 0.0215 0.7500 Uani G U . . 1 .
N1 N 0.00655(16) 0.80623(8) 0.50523(10) 0.0151 0.7500 Uani G U . . 1 .
C1 C 0.0083(2) 0.86345(10) 0.53936(12) 0.0249 0.7500 Uani G U . . 1 .
C2 C -0.0833(3) 0.90820(9) 0.51890(17) 0.0314 0.7500 Uani G U . . 1 .
C3 C -0.1766(2) 0.89573(10) 0.46432(18) 0.0326 0.7500 Uani G U . . 1 .
C4 C -0.1784(2) 0.83851(12) 0.43019(15) 0.0313 0.7500 Uani G U . . 1 .
S1 S 0.05506(8) 0.69454(4) 0.41312(4) 0.0270 0.7500 Uani G U . . 1 .
C6 C -0.08393(13) 0.73371(9) 0.41810(14) 0.0209 0.7500 Uani G U . . 1 .
C7 C -0.19194(9) 0.69812(14) 0.38954(16) 0.0287 0.7500 Uani G U . . 1 .
C8 C -0.14682(17) 0.64142(12) 0.36266(14) 0.0397 0.7500 Uani G U . . 1 .
C9 C -0.01787(19) 0.63191(7) 0.37151(13) 0.0337 0.7500 Uani G U . . 1 .
H11 H 0.0717 0.8719 0.5771 0.0500 0.7500 Uiso . . . . 1 .
H21 H -0.0825 0.9472 0.5429 0.0500 0.7500 Uiso . . . . 1 .
H31 H -0.2392 0.9265 0.4508 0.0500 0.7500 Uiso . . . . 1 .
H41 H -0.2416 0.8304 0.3929 0.0500 0.7500 Uiso . . . . 1 .
H71 H -0.2788 0.7100 0.3891 0.0500 0.7500 Uiso . . . . 1 .
H81 H -0.2030 0.6114 0.3401 0.0500 0.7500 Uiso . . . . 1 .
H91 H 0.0252 0.5958 0.3568 0.0500 0.7500 Uiso . . . . 1 .
C57 C -0.0949(9) 0.8070(3) 0.4644(3) 0.0213(14) 0.2500 Uiso G U . . 2 .
N2 N 0.0062(5) 0.7156(3) 0.4410(4) 0.0311 0.2500 Uani G U . . 2 .
C53 C -0.1047(6) 0.7513(3) 0.4303(5) 0.0220 0.2500 Uani G U . . 2 .
C52 C -0.2090(5) 0.7290(4) 0.3874(5) 0.0320 0.2500 Uani G U . . 2 .
C51 C -0.2023(6) 0.6710(4) 0.3552(4) 0.0326 0.2500 Uani G U . . 2 .
C50 C -0.0913(8) 0.6354(3) 0.3659(4) 0.0302 0.2500 Uani G U . . 2 .
C49 C 0.0130(6) 0.6577(3) 0.4088(4) 0.0367 0.2500 Uani G U . . 2 .
S2 S -0.0094(2) 0.82468(16) 0.54263(15) 0.0344 0.2500 Uani G U . . 2 .
C56 C -0.0519(9) 0.90402(17) 0.5406(4) 0.0343 0.2500 Uani G U . . 2 .
C55 C -0.1370(9) 0.9133(3) 0.4857(5) 0.0319 0.2500 Uani G U . . 2 .
C54 C -0.1674(9) 0.8629(4) 0.4410(4) 0.0238 0.2500 Uani G U . . 2 .
H521 H -0.2846 0.7523 0.3790 0.0500 0.2500 Uiso . . . . 2 .
H511 H -0.2727 0.6549 0.3250 0.0500 0.2500 Uiso . . . . 2 .
H501 H -0.0861 0.5952 0.3433 0.0500 0.2500 Uiso . . . . 2 .
H491 H 0.0886 0.6329 0.4158 0.0500 0.2500 Uiso . . . . 2 .
H561 H -0.0202 0.9352 0.5732 0.0500 0.2500 Uiso . . . . 2 .
H551 H -0.1773 0.9526 0.4775 0.0500 0.2500 Uiso . . . . 2 .
H541 H -0.2287 0.8641 0.4015 0.0500 0.2500 Uiso . . . . 2 .
C10 C 0.3263(2) 0.87421(10) 0.44404(11) 0.0201 1.0000 Uani . U . . . .
C11 C 0.4278(2) 0.91609(11) 0.44442(13) 0.0259 1.0000 Uani . U . . . .
C12 C 0.4097(3) 0.97458(11) 0.41416(13) 0.0298 1.0000 Uani . U . . . .
C13 C 0.2901(3) 0.99150(11) 0.38390(13) 0.0307 1.0000 Uani . U . . . .
C14 C 0.1888(3) 0.95068(11) 0.38302(13) 0.0295 1.0000 Uani . U . . . .
C15 C 0.2065(2) 0.89197(11) 0.41316(12) 0.0228 1.0000 Uani . U . . . .
C16 C 0.4794(2) 0.80682(10) 0.54855(12) 0.0200 1.0000 Uani . U . . . .
C17 C 0.5942(2) 0.77532(12) 0.54585(14) 0.0293 1.0000 Uani . U . . . .
C18 C 0.6944(3) 0.78647(13) 0.59634(15) 0.0373 1.0000 Uani . U . . . .
C19 C 0.6814(3) 0.82824(13) 0.64973(15) 0.0352 1.0000 Uani . U . . . .
C20 C 0.5671(2) 0.86014(12) 0.65303(14) 0.0307 1.0000 Uani . U . . . .
C21 C 0.4665(2) 0.84928(11) 0.60257(12) 0.0250 1.0000 Uani . U . . . .
C22 C 0.3988(2) 0.74902(10) 0.41438(11) 0.0188 1.0000 Uani . U . . . .
C23 C 0.4347(2) 0.77239(11) 0.35076(12) 0.0259 1.0000 Uani . U . . . .
C24 C 0.4643(3) 0.73237(12) 0.29749(12) 0.0288 1.0000 Uani . U . . . .
C25 C 0.4567(2) 0.66836(11) 0.30649(12) 0.0238 1.0000 Uani . U . . . .
C26 C 0.4210(2) 0.64273(10) 0.36904(11) 0.0185 1.0000 Uani . U . . . .
C27 C 0.3960(2) 0.68436(10) 0.42192(11) 0.0166 1.0000 Uani . U . . . .
C28 C 0.4144(2) 0.57298(10) 0.38353(11) 0.0197 1.0000 Uani . U . . . .
C29 C 0.5464(2) 0.55154(11) 0.41708(13) 0.0265 1.0000 Uani . U . . . .
C30 C 0.3794(3) 0.53604(12) 0.31605(13) 0.0316 1.0000 Uani . U . . . .
C31 C 0.3175(2) 0.56202(10) 0.43730(11) 0.0177 1.0000 Uani . U . . . .
C32 C 0.2477(2) 0.50686(10) 0.44226(12) 0.0210 1.0000 Uani . U . . . .
C33 C 0.1694(2) 0.49781(10) 0.49564(12) 0.0216 1.0000 Uani . U . . . .
C34 C 0.1548(2) 0.54424(10) 0.54525(12) 0.0196 1.0000 Uani . U . . . .
C35 C 0.21939(19) 0.60058(10) 0.54108(11) 0.0159 1.0000 Uani . U . . . .
C36 C 0.30109(19) 0.60715(9) 0.48754(11) 0.0156 1.0000 Uani . U . . . .
C37 C 0.0599(2) 0.64340(10) 0.64436(11) 0.0187 1.0000 Uani . U . . . .
C38 C -0.0648(2) 0.65862(11) 0.61915(13) 0.0233 1.0000 Uani . U . . . .
C39 C -0.1671(2) 0.63963(12) 0.65565(14) 0.0297 1.0000 Uani . U . . . .
C40 C -0.1448(2) 0.60523(11) 0.71657(13) 0.0284 1.0000 Uani . U . . . .
C41 C -0.0221(2) 0.58923(12) 0.74119(13) 0.0297 1.0000 Uani . U . . . .
C42 C 0.0806(2) 0.60858(11) 0.70542(12) 0.0256 1.0000 Uani . U . . . .
C43 C 0.3275(2) 0.67295(10) 0.65953(11) 0.0171 1.0000 Uani . U . . . .
C44 C 0.4022(2) 0.62127(11) 0.67957(12) 0.0226 1.0000 Uani . U . . . .
C45 C 0.5037(2) 0.62774(12) 0.73055(13) 0.0279 1.0000 Uani . U . . . .
C46 C 0.5331(2) 0.68478(12) 0.76107(12) 0.0289 1.0000 Uani . U . . . .
C47 C 0.4584(3) 0.73614(11) 0.74156(12) 0.0288 1.0000 Uani . U . . . .
C48 C 0.3556(2) 0.73033(11) 0.69122(12) 0.0232 1.0000 Uani . U . . . .
Cu1 Cu 0.16377(3) 0.753192(15) 0.524358(18) 0.0233 1.0000 Uani . U . . . .
P1 P 0.34189(5) 0.79702(2) 0.48392(3) 0.0176 1.0000 Uani . U . . . .
O1 O 0.36645(14) 0.66324(7) 0.48701(7) 0.0163 1.0000 Uani . U . . . .
P2 P 0.19062(5) 0.66893(2) 0.59438(3) 0.0151 1.0000 Uani . U . . . .
P3 P 0.21536(6) 0.96406(3) 0.68835(3) 0.0295 1.0000 Uani . U . . . .
F5 F 0.20082(18) 0.97210(9) 0.77036(8) 0.0498 1.0000 Uani . U . . . .
F4 F 0.06361(18) 0.96568(12) 0.67226(10) 0.0709 1.0000 Uani . U . . . .
F2 F 0.22975(17) 0.95639(8) 0.60608(8) 0.0427 1.0000 Uani . U . . . .
F3 F 0.20762(17) 0.89009(7) 0.69504(9) 0.0451 1.0000 Uani . U . . . .
F6 F 0.36615(16) 0.96051(9) 0.70490(10) 0.0515 1.0000 Uani . U . . . .
F1 F 0.2224(3) 1.03760(8) 0.68062(10) 0.0773 1.0000 Uani . U . . . .
H111 H 0.5096 0.9046 0.4656 0.0500 1.0000 Uiso R . . . . .
H121 H 0.4790 1.0030 0.4143 0.0500 1.0000 Uiso R . . . . .
H131 H 0.2778 1.0315 0.3633 0.0500 1.0000 Uiso R . . . . .
H141 H 0.1070 0.9627 0.3621 0.0500 1.0000 Uiso R . . . . .
H151 H 0.1368 0.8637 0.4124 0.0500 1.0000 Uiso R . . . . .
H171 H 0.6035 0.7459 0.5095 0.0500 1.0000 Uiso R . . . . .
H181 H 0.7732 0.7651 0.5941 0.0500 1.0000 Uiso R . . . . .
H191 H 0.7505 0.8352 0.6844 0.0500 1.0000 Uiso R . . . . .
H201 H 0.5582 0.8894 0.6895 0.0500 1.0000 Uiso R . . . . .
H211 H 0.3880 0.8708 0.6048 0.0500 1.0000 Uiso R . . . . .
H231 H 0.4392 0.8161 0.3440 0.0500 1.0000 Uiso R . . . . .
H241 H 0.4900 0.7488 0.2547 0.0500 1.0000 Uiso R . . . . .
H251 H 0.4765 0.6414 0.2695 0.0500 1.0000 Uiso R . . . . .
H291 H 0.5441 0.5082 0.4266 0.0500 1.0000 Uiso R . . . . .
H292 H 0.5668 0.5736 0.4597 0.0500 1.0000 Uiso R . . . . .
H293 H 0.6095 0.5597 0.3856 0.0500 1.0000 Uiso R . . . . .
H301 H 0.3761 0.4929 0.3269 0.0500 1.0000 Uiso R . . . . .
H302 H 0.4421 0.5429 0.2840 0.0500 1.0000 Uiso R . . . . .
H303 H 0.2983 0.5493 0.2954 0.0500 1.0000 Uiso R . . . . .
H321 H 0.2544 0.4752 0.4081 0.0500 1.0000 Uiso R . . . . .
H331 H 0.1250 0.4595 0.4987 0.0500 1.0000 Uiso R . . . . .
H341 H 0.1008 0.5376 0.5819 0.0500 1.0000 Uiso R . . . . .
H381 H -0.0800 0.6820 0.5770 0.0500 1.0000 Uiso R . . . . .
H391 H -0.2521 0.6502 0.6387 0.0500 1.0000 Uiso R . . . . .
H401 H -0.2146 0.5926 0.7416 0.0500 1.0000 Uiso R . . . . .
H411 H -0.0074 0.5649 0.7827 0.0500 1.0000 Uiso R . . . . .
H421 H 0.1654 0.5978 0.7226 0.0500 1.0000 Uiso R . . . . .
H441 H 0.3840 0.5819 0.6583 0.0500 1.0000 Uiso R . . . . .
H451 H 0.5538 0.5924 0.7448 0.0500 1.0000 Uiso R . . . . .
H461 H 0.6043 0.6886 0.7952 0.0500 1.0000 Uiso R . . . . .
H471 H 0.4774 0.7754 0.7629 0.0500 1.0000 Uiso R . . . . .
H481 H 0.3043 0.7655 0.6778 0.0500 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.079960(12)
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
C57 . C53 . 1.363(7) yes
C57 . S2 . 1.71534(17) yes
C57 . C54 . 1.46930(13) yes
C10 . C11 . 1.395(3) yes
C10 . C15 . 1.394(3) yes
C10 . P1 . 1.826(2) yes
C11 . C12 . 1.389(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.384(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.378(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.392(3) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C16 . C17 . 1.387(3) yes
C16 . C21 . 1.393(3) yes
C16 . P1 . 1.826(2) yes
C17 . C18 . 1.384(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.374(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.389(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.385(4) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.397(3) yes
C22 . C27 . 1.397(3) yes
C22 . P1 . 1.824(2) yes
C23 . C24 . 1.388(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.389(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.397(3) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.391(3) yes
C26 . C28 . 1.527(3) yes
C27 . O1 . 1.384(2) yes
C28 . C29 . 1.545(3) yes
C28 . C30 . 1.530(3) yes
C28 . C31 . 1.527(3) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . C32 . 1.401(3) yes
C31 . C36 . 1.386(3) yes
C32 . C33 . 1.380(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.393(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.393(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.399(3) yes
C35 . P2 . 1.827(2) yes
C36 . O1 . 1.388(2) yes
C37 . C38 . 1.394(3) yes
C37 . C42 . 1.386(3) yes
C37 . P2 . 1.825(2) yes
C38 . C39 . 1.393(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.380(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.376(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.391(3) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.393(3) yes
C43 . C48 . 1.393(3) yes
C43 . P2 . 1.818(2) yes
C44 . C45 . 1.385(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.380(4) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.386(4) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.386(3) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
Cu1 . P1 . 2.2897(7) yes
Cu1 . P2 . 2.2534(6) yes
P3 . F5 . 1.5962(16) yes
P3 . F4 . 1.597(2) yes
P3 . F2 . 1.6000(16) yes
P3 . F3 . 1.5971(17) yes
P3 . F6 . 1.5893(18) yes
P3 . F1 . 1.5894(19) yes
N2 . C53 . 1.39465(13) yes
N2 . C49 . 1.39303(14) yes
C53 . C52 . 1.39272(12) yes
C52 . C51 . 1.39303(14) yes
C52 . H521 . 0.941 no
C51 . C50 . 1.39465(13) yes
C51 . H511 . 0.962 no
C50 . C49 . 1.39272(12) yes
C50 . H501 . 0.969 no
C49 . H491 . 0.956 no
C5 . N1 . 1.39162(13) yes
C5 . C4 . 1.39140(11) yes
C5 . C6 . 1.434(2) yes
N1 . C1 . 1.39092(14) yes
C1 . C2 . 1.39139(11) yes
C1 . H11 . 0.954 no
C2 . C3 . 1.39163(13) yes
C2 . H21 . 0.955 no
C3 . C4 . 1.39092(14) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.946 no
S1 . C6 . 1.69530(16) yes
S1 . C9 . 1.70896(14) yes
C6 . C7 . 1.43506(12) yes
C7 . C8 . 1.41981(13) yes
C7 . H71 . 0.947 no
C8 . C9 . 1.36552(16) yes
C8 . H81 . 0.951 no
C9 . H91 . 0.954 no
S2 . C56 . 1.7619(2) yes
C56 . C55 . 1.33105(12) yes
C56 . H561 . 0.953 no
C55 . C54 . 1.39732(13) yes
C55 . H551 . 0.952 no
C54 . H541 . 0.947 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
C53 . C57 . S2 . 128.4(5) yes
C53 . C57 . C54 . 123.9(5) yes
S2 . C57 . C54 . 107.541(4) yes
C11 . C10 . C15 . 119.1(2) yes
C11 . C10 . P1 . 122.92(18) yes
C15 . C10 . P1 . 117.97(17) yes
C10 . C11 . C12 . 120.3(2) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 119.8(2) yes
C11 . C12 . H121 . 120.2 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 120.6(2) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . C15 . 119.8(2) yes
C13 . C14 . H141 . 120.1 no
C15 . C14 . H141 . 120.1 no
C10 . C15 . C14 . 120.3(2) yes
C10 . C15 . H151 . 119.7 no
C14 . C15 . H151 . 120.0 no
C17 . C16 . C21 . 119.3(2) yes
C17 . C16 . P1 . 123.79(19) yes
C21 . C16 . P1 . 116.90(17) yes
C16 . C17 . C18 . 120.0(2) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 120.6(2) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . C20 . 120.0(2) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 119.6(2) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 120.3 no
C16 . C21 . C20 . 120.5(2) yes
C16 . C21 . H211 . 119.7 no
C20 . C21 . H211 . 119.9 no
C23 . C22 . C27 . 117.2(2) yes
C23 . C22 . P1 . 124.14(17) yes
C27 . C22 . P1 . 118.42(16) yes
C22 . C23 . C24 . 120.7(2) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 120.2(2) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 121.3(2) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 119.3 no
C25 . C26 . C27 . 116.7(2) yes
C25 . C26 . C28 . 124.2(2) yes
C27 . C26 . C28 . 119.02(19) yes
C22 . C27 . C26 . 123.9(2) yes
C22 . C27 . O1 . 115.28(18) yes
C26 . C27 . O1 . 120.85(19) yes
C26 . C28 . C29 . 108.32(18) yes
C26 . C28 . C30 . 111.60(19) yes
C29 . C28 . C30 . 109.48(19) yes
C26 . C28 . C31 . 108.49(17) yes
C29 . C28 . C31 . 107.60(18) yes
C30 . C28 . C31 . 111.22(19) yes
C28 . C29 . H291 . 109.5 no
C28 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C28 . C30 . H301 . 109.5 no
C28 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C28 . C30 . H303 . 109.4 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . C32 . 124.07(19) yes
C28 . C31 . C36 . 119.29(19) yes
C32 . C31 . C36 . 116.5(2) yes
C31 . C32 . C33 . 121.3(2) yes
C31 . C32 . H321 . 119.3 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 120.6(2) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.0(2) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 117.57(19) yes
C34 . C35 . P2 . 124.12(16) yes
C36 . C35 . P2 . 117.94(16) yes
C35 . C36 . C31 . 123.9(2) yes
C35 . C36 . O1 . 115.41(18) yes
C31 . C36 . O1 . 120.69(19) yes
C38 . C37 . C42 . 119.3(2) yes
C38 . C37 . P2 . 118.48(17) yes
C42 . C37 . P2 . 122.23(17) yes
C37 . C38 . C39 . 120.1(2) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 119.8(2) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 120.4(2) yes
C39 . C40 . H401 . 119.7 no
C41 . C40 . H401 . 120.0 no
C40 . C41 . C42 . 120.1(2) yes
C40 . C41 . H411 . 120.0 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C37 . 120.3(2) yes
C41 . C42 . H421 . 120.1 no
C37 . C42 . H421 . 119.6 no
C44 . C43 . C48 . 119.6(2) yes
C44 . C43 . P2 . 122.81(17) yes
C48 . C43 . P2 . 117.59(17) yes
C43 . C44 . C45 . 119.5(2) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 121.0(2) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 119.4 no
C45 . C46 . C47 . 119.6(2) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . C48 . 120.1(2) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.9 no
C43 . C48 . C47 . 120.2(2) yes
C43 . C48 . H481 . 119.6 no
C47 . C48 . H481 . 120.2 no
P1 . Cu1 . P2 . 117.89(2) yes
C16 . P1 . C10 . 102.32(10) yes
C16 . P1 . C22 . 105.43(10) yes
C10 . P1 . C22 . 103.48(10) yes
C16 . P1 . Cu1 . 116.14(7) yes
C10 . P1 . Cu1 . 117.93(8) yes
C22 . P1 . Cu1 . 110.11(7) yes
C36 . O1 . C27 . 116.25(16) yes
C35 . P2 . C37 . 102.66(10) yes
C35 . P2 . C43 . 105.02(10) yes
C37 . P2 . C43 . 104.05(10) yes
C35 . P2 . Cu1 . 109.48(7) yes
C37 . P2 . Cu1 . 119.44(7) yes
C43 . P2 . Cu1 . 114.67(7) yes
F5 . P3 . F4 . 90.29(10) yes
F5 . P3 . F2 . 179.69(10) yes
F4 . P3 . F2 . 89.63(10) yes
F5 . P3 . F3 . 91.10(10) yes
F4 . P3 . F3 . 88.86(12) yes
F2 . P3 . F3 . 89.19(9) yes
F5 . P3 . F6 . 89.49(10) yes
F4 . P3 . F6 . 178.45(13) yes
F2 . P3 . F6 . 90.60(10) yes
F3 . P3 . F6 . 89.62(10) yes
F5 . P3 . F1 . 89.59(10) yes
F4 . P3 . F1 . 90.82(14) yes
F2 . P3 . F1 . 90.11(10) yes
F3 . P3 . F1 . 179.24(10) yes
F6 . P3 . F1 . 90.71(13) yes
Cu1 . N2 . C53 . 116.2(4) yes
Cu1 . N2 . C49 . 123.3(4) yes
C53 . N2 . C49 . 120.053(8) yes
N2 . C53 . C57 . 112.7(6) yes
N2 . C53 . C52 . 120.032(8) yes
C57 . C53 . C52 . 127.2(6) yes
C53 . C52 . C51 . 119.915(7) yes
C53 . C52 . H521 . 121.6 no
C51 . C52 . H521 . 118.4 no
C52 . C51 . C50 . 120.054(3) yes
C52 . C51 . H511 . 121.4 no
C50 . C51 . H511 . 118.6 no
C51 . C50 . C49 . 120.032(8) yes
C51 . C50 . H501 . 120.2 no
C49 . C50 . H501 . 119.7 no
N2 . C49 . C50 . 119.915(3) yes
N2 . C49 . H491 . 120.7 no
C50 . C49 . H491 . 119.3 no
N1 . C5 . C4 . 120.026(5) yes
N1 . C5 . C6 . 117.23(15) yes
C4 . C5 . C6 . 122.74(15) yes
C5 . N1 . Cu1 . 122.58(12) yes
C5 . N1 . C1 . 119.995(5) yes
Cu1 . N1 . C1 . 116.06(11) yes
N1 . C1 . C2 . 119.978(5) yes
N1 . C1 . H11 . 120.0 no
C2 . C1 . H11 . 120.0 no
C1 . C2 . C3 . 120.027(8) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 119.994(5) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 120.5 no
C5 . C4 . C3 . 119.979(8) yes
C5 . C4 . H41 . 120.4 no
C3 . C4 . H41 . 119.7 no
Cu1 . S1 . C6 . 91.77(8) yes
Cu1 . S1 . C9 . 153.34(10) yes
C6 . S1 . C9 . 93.687(12) yes
C5 . C6 . S1 . 121.49(14) yes
C5 . C6 . C7 . 126.73(15) yes
S1 . C6 . C7 . 111.714(8) yes
C6 . C7 . C8 . 108.449(11) yes
C6 . C7 . H71 . 126.0 no
C8 . C7 . H71 . 125.5 no
C7 . C8 . C9 . 116.302(7) yes
C7 . C8 . H81 . 122.2 no
C9 . C8 . H81 . 121.5 no
S1 . C9 . C8 . 109.783(10) yes
S1 . C9 . H91 . 125.0 no
C8 . C9 . H91 . 125.3 no
C57 . S2 . Cu1 . 94.4(3) yes
C57 . S2 . C56 . 94.742(10) yes
Cu1 . S2 . C56 . 143.2(4) yes
S2 . C56 . C55 . 108.230(6) yes
S2 . C56 . H561 . 126.3 no
C55 . C56 . H561 . 125.5 no
C56 . C55 . C54 . 117.796(4) yes
C56 . C55 . H551 . 121.2 no
C54 . C55 . H551 . 121.0 no
C57 . C54 . C55 . 111.283(7) yes
C57 . C54 . H541 . 124.2 no
C55 . C54 . H541 . 124.5 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
C49 . H491 . C36 . 150 0.96 2.57 3.433(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
9 1 11 x .
-3 1 3 x .
-1 8 2 x .
2 1 4 x .
2 0 4 x .
-3 3 4 x .
-1 3 5 x .
0 0 6 x .
1 2 4 x .
-5 0 1 x .
3 2 1 x .
0 8 5 x .
-2 2 2 x .
4 10 1 x .
3 1 4 x .
0 5 3 x .
3 0 7 x .
2 5 8 x .
3 1 1 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 

