#------------------------------------------------------------------------------
#$Date: 2019-12-17 12:15:47 +0200 (Tue, 17 Dec 2019) $
#$Revision: 245259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556622
loop_
_publ_author_name
'Nohara, I.'
'Prescimone, A.'
'Housecroft, C.E.'
'Constable, E.C.'
_publ_section_title
;
 Softening the Donor-Set: From [Cu(PP)(NN)][PF6] to [Cu(PP)(NS)][PF6]
;
_journal_name_full               Inorganics
_journal_page_first              11
_journal_paper_doi               10.3390/inorganics7010011
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C45 H41 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_sum            'C45 H41 Cu F6 N O P3 S'
_chemical_formula_weight         914.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 109.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0474(11)
_cell_length_b                   17.4236(14)
_cell_length_c                   18.3028(13)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     4215.3(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.981
_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_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33404
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.226
_diffrn_reflns_theta_min         3.343
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.03
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.0036999
_refine_ls_shift/su_mean         0.0001350
_refine_ls_structure_factor_coef Fsqd
_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: 
 3.35 4.23 1.01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1728
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1728
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7275
_reflns_number_total             7650
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ISN103_123K.cif
_cod_data_source_block           1
_cod_original_cell_volume        4215.2(6)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C45 H41 Cu1 F6 N1 O1 P3 S1'
_cod_database_code               1556622
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
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
N2 N 0.1668(5) 0.6439(3) 0.6940(4) 0.0578(11) 0.5000 Uiso G U . . 1 .
C55 C 0.0632(5) 0.6600(3) 0.6759(5) 0.0714(13) 0.5000 Uiso DG U . . 1 .
C53 C 0.0280(4) 0.7356(4) 0.6587(5) 0.0783(15) 0.5000 Uiso G U . . 1 .
C54 C 0.0962(6) 0.7952(3) 0.6596(5) 0.0768(16) 0.5000 Uiso G U . . 1 .
C56 C 0.1998(5) 0.7792(4) 0.6776(6) 0.0708(16) 0.5000 Uiso G U . . 1 .
C57 C 0.2350(4) 0.7035(5) 0.6948(5) 0.0647(15) 0.5000 Uiso G U . . 1 .
N1 N 0.1700(4) 0.6476(3) 0.6735(3) 0.0439(10) 0.5000 Uiso G U . . 2 .
C1 C 0.2333(3) 0.7108(4) 0.6858(4) 0.0495(13) 0.5000 Uiso G U . . 2 .
C2 C 0.1965(4) 0.7842(3) 0.6638(4) 0.0539(14) 0.5000 Uiso G U . . 2 .
C3 C 0.0941(5) 0.7928(2) 0.6174(4) 0.0557(13) 0.5000 Uiso G U . . 2 .
C4 C 0.0379(3) 0.7300(3) 0.5997(4) 0.0584(13) 0.5000 Uiso G U . . 2 .
C5 C 0.0793(4) 0.6577(2) 0.6316(3) 0.0530(12) 0.5000 Uiso DG U . . 2 .
C33 C 0.4444(3) 0.5038(3) 0.6529(2) 0.0476 1.0000 Uani . U . . . .
C34 C 0.2781(3) 0.4298(2) 0.5404(2) 0.0393 1.0000 Uani . U . . . .
C35 C 0.3021(3) 0.4305(3) 0.4723(2) 0.0483 1.0000 Uani . U . . . .
C36 C 0.2828(3) 0.3672(3) 0.4240(2) 0.0489 1.0000 Uani . U . . . .
C37 C 0.2385(3) 0.3033(3) 0.4416(2) 0.0515 1.0000 Uani . U . . . .
C38 C 0.2137(4) 0.3021(3) 0.5085(3) 0.0562 1.0000 Uani . U . . . .
C39 C 0.2334(3) 0.3652(2) 0.5578(2) 0.0448 1.0000 Uani . U . . . .
C8 C -0.1040(4) 0.4679(6) 0.6946(4) 0.1299 1.0000 Uani D U . . . .
C9 C 0.0605(4) 0.4088(3) 0.7696(3) 0.0744 1.0000 Uani D U . . . .
C10 C 0.1983(3) 0.5618(2) 0.8938(2) 0.0421 1.0000 Uani . U . . . .
C11 C 0.1514(3) 0.5593(3) 0.9490(3) 0.0536 1.0000 Uani . U . . . .
C12 C 0.1703(3) 0.4997(3) 1.0016(3) 0.0555 1.0000 Uani . U . . . .
C13 C 0.2389(4) 0.4431(3) 1.0001(3) 0.0542 1.0000 Uani . U . . . .
C14 C 0.2870(3) 0.4455(2) 0.9457(2) 0.0440 1.0000 Uani . U . . . .
C15 C 0.2671(3) 0.5049(2) 0.8919(2) 0.0356 1.0000 Uani . U . . . .
C16 C 0.3568(3) 0.3560(2) 0.8037(2) 0.0384 1.0000 Uani . U . . . .
C17 C 0.4118(3) 0.2889(2) 0.8135(2) 0.0448 1.0000 Uani . U . . . .
C18 C 0.5168(3) 0.2906(2) 0.8492(2) 0.0454 1.0000 Uani . U . . . .
C19 C 0.5650(3) 0.3591(3) 0.8752(2) 0.0439 1.0000 Uani . U . . . .
C20 C 0.5095(3) 0.4266(2) 0.86702(19) 0.0359 1.0000 Uani . U . . . .
C21 C 0.4050(3) 0.4262(2) 0.83091(18) 0.0327 1.0000 Uani . U . . . .
C22 C 0.4178(3) 0.5894(2) 0.85593(19) 0.0350 1.0000 Uani . U . . . .
C23 C 0.4458(3) 0.6133(2) 0.93345(19) 0.0375 1.0000 Uani . U . . . .
C24 C 0.5103(3) 0.6746(2) 0.9607(2) 0.0438 1.0000 Uani . U . . . .
C25 C 0.5485(3) 0.7139(3) 0.9124(2) 0.0531 1.0000 Uani . U . . . .
C26 C 0.5236(3) 0.6918(3) 0.8354(2) 0.0542 1.0000 Uani . U . . . .
C27 C 0.4605(3) 0.6291(2) 0.8088(2) 0.0419 1.0000 Uani . U . . . .
C28 C 0.4945(3) 0.5534(3) 0.7136(2) 0.0471 1.0000 Uani . U . . . .
C29 C 0.5984(3) 0.5493(3) 0.7525(2) 0.0581 1.0000 Uani . U . . . .
C30 C 0.6531(3) 0.4938(4) 0.7320(3) 0.0756 1.0000 Uani . U . . . .
C31 C 0.6068(4) 0.4430(5) 0.6735(3) 0.0828 1.0000 Uani . U . . . .
C32 C 0.5027(3) 0.4480(4) 0.6337(3) 0.0691 1.0000 Uani . U . . . .
Cu1 Cu 0.22496(4) 0.53209(3) 0.69371(3) 0.0381 1.0000 Uani . U . . . .
S1 S 0.05439(8) 0.50008(8) 0.64730(8) 0.0629 1.0000 Uani D U . . . .
P1 P 0.32647(6) 0.51187(5) 0.81721(5) 0.0317 1.0000 Uani . U . . . .
O1 O 0.4346(2) 0.60883(17) 0.73085(14) 0.0474 1.0000 Uani . U . . . .
P2 P 0.30699(8) 0.51113(6) 0.60776(5) 0.0397 1.0000 Uani . U . . . .
P3 P 0.88223(8) 0.68248(6) 0.83582(6) 0.0464 1.0000 Uani . U . . . .
F6 F 0.77405(19) 0.6829(2) 0.84678(18) 0.0734 1.0000 Uani . U . . . .
F4 F 0.8312(3) 0.6926(4) 0.74638(19) 0.1359 1.0000 Uani . U . . . .
F3 F 0.9339(2) 0.6751(2) 0.92710(16) 0.0837 1.0000 Uani . U . . . .
F2 F 0.9911(2) 0.6834(2) 0.8268(2) 0.0793 1.0000 Uani . U . . . .
F5 F 0.8802(3) 0.5927(2) 0.8290(3) 0.1144 1.0000 Uani . U . . . .
F1 F 0.8855(3) 0.77231(18) 0.8464(3) 0.0988 1.0000 Uani . U . . . .
C40 C 0.2722(3) 0.5935(3) 0.5391(3) 0.0405 0.6500 Uani G U . . 1 .
C42 C 0.1419(4) 0.6751(3) 0.4558(3) 0.0753 0.6500 Uani G U . . 1 .
C58 C -0.0073(4) 0.4322(4) 0.6889(4) 0.0754 0.5000 Uani D U . . 1 .
C41 C 0.1708(3) 0.6142(3) 0.5079(3) 0.0554 0.6500 Uani G U . . 1 .
C43 C 0.2145(5) 0.7152(3) 0.4350(4) 0.0818 0.6500 Uani G U . . 1 .
C44 C 0.3160(5) 0.6944(4) 0.4663(4) 0.0779 0.6500 Uani G U . . 1 .
C52 C 0.0094(8) 0.5891(3) 0.6789(10) 0.1031 0.5000 Uani D U . . 1 .
C45 C 0.3448(3) 0.6336(3) 0.5183(3) 0.0562 0.6500 Uani G U . . 1 .
C51 C 0.3162(7) 0.5907(5) 0.5456(5) 0.0409 0.3500 Uani G U . . 2 .
C48 C 0.4024(6) 0.6140(5) 0.5303(5) 0.0487 0.3500 Uani G U . . 2 .
C7 C 0.0117(4) 0.4814(4) 0.7261(3) 0.0530 0.5000 Uani D . . . 2 .
C6 C 0.0093(7) 0.5931(3) 0.6041(9) 0.1065 0.5000 Uani D U . . 2 .
C49 C 0.2248(6) 0.6290(6) 0.5114(6) 0.0573 0.3500 Uani G U . . 2 .
C47 C 0.3971(8) 0.6757(5) 0.4807(6) 0.0696 0.3500 Uani G U . . 2 .
C46 C 0.3057(10) 0.7140(5) 0.4464(6) 0.0684 0.3500 Uani G U . . 2 .
C50 C 0.2195(8) 0.6907(6) 0.4617(6) 0.0732 0.3500 Uani G U . . 2 .
H11 H 0.3041 0.7035 0.7099 0.0592 0.5000 Uiso . . . . 2 .
H21 H 0.2394 0.8276 0.6796 0.0643 0.5000 Uiso . . . . 2 .
H31 H 0.0665 0.8419 0.5994 0.0666 0.5000 Uiso . . . . 2 .
H41 H -0.0302 0.7331 0.5657 0.0699 0.5000 Uiso . . . . 2 .
H61 H -0.0510 0.6046 0.6140 0.1263 0.5000 Uiso . . . . 2 .
H62 H -0.0051 0.5885 0.5494 0.1263 0.5000 Uiso . . . . 2 .
H81 H -0.1367 0.4313 0.7170 0.1555 0.5000 Uiso . . . . 1 .
H82 H -0.0876 0.5122 0.7265 0.1555 0.5000 Uiso . . . . 1 .
H83 H -0.1479 0.4812 0.6443 0.1555 0.5000 Uiso . . . . 1 .
H84 H -0.1270 0.4576 0.7370 0.1555 0.5000 Uiso . . . . 2 .
H85 H -0.1372 0.5119 0.6676 0.1555 0.5000 Uiso . . . . 2 .
H86 H -0.1188 0.4248 0.6606 0.1555 0.5000 Uiso . . . . 2 .
H91 H 0.0261 0.3728 0.7906 0.0893 0.5000 Uiso . . . . 1 .
H92 H 0.0772 0.4529 0.8023 0.0893 0.5000 Uiso . . . . 1 .
H93 H 0.1208 0.3863 0.7669 0.0893 0.5000 Uiso . . . . 1 .
H94 H 0.0364 0.4003 0.8116 0.0893 0.5000 Uiso . . . . 2 .
H95 H 0.1320 0.4151 0.7894 0.0893 0.5000 Uiso . . . . 2 .
H96 H 0.0438 0.3662 0.7355 0.0893 0.5000 Uiso . . . . 2 .
H101 H 0.1836 0.6023 0.8571 0.0505 1.0000 Uiso . . . . . .
H111 H 0.1058 0.5991 0.9506 0.0643 1.0000 Uiso . . . . . .
H121 H 0.1366 0.4975 1.0386 0.0665 1.0000 Uiso . . . . . .
H131 H 0.2529 0.4025 1.0367 0.0652 1.0000 Uiso . . . . . .
H141 H 0.3339 0.4064 0.9450 0.0527 1.0000 Uiso . . . . . .
H161 H 0.2855 0.3548 0.7782 0.0461 1.0000 Uiso . . . . . .
H171 H 0.3784 0.2415 0.7961 0.0540 1.0000 Uiso . . . . . .
H181 H 0.5548 0.2445 0.8557 0.0546 1.0000 Uiso . . . . . .
H191 H 0.6364 0.3603 0.8987 0.0527 1.0000 Uiso . . . . . .
H201 H 0.5432 0.4735 0.8861 0.0432 1.0000 Uiso . . . . . .
H231 H 0.4198 0.5868 0.9680 0.0449 1.0000 Uiso . . . . . .
H241 H 0.5283 0.6895 1.0136 0.0526 1.0000 Uiso . . . . . .
H251 H 0.5922 0.7564 0.9316 0.0640 1.0000 Uiso . . . . . .
H261 H 0.5494 0.7192 0.8013 0.0652 1.0000 Uiso . . . . . .
H291 H 0.6308 0.5846 0.7928 0.0698 1.0000 Uiso . . . . . .
H301 H 0.7239 0.4905 0.7583 0.0909 1.0000 Uiso . . . . . .
H311 H 0.6456 0.4044 0.6600 0.0995 1.0000 Uiso . . . . . .
H321 H 0.4714 0.4128 0.5930 0.0828 1.0000 Uiso . . . . . .
H351 H 0.3318 0.4750 0.4590 0.0581 1.0000 Uiso . . . . . .
H361 H 0.3007 0.3682 0.3785 0.0586 1.0000 Uiso . . . . . .
H371 H 0.2245 0.2600 0.4080 0.0617 1.0000 Uiso . . . . . .
H381 H 0.1832 0.2579 0.5209 0.0673 1.0000 Uiso . . . . . .
H391 H 0.2160 0.3637 0.6036 0.0535 1.0000 Uiso . . . . . .
H481 H 0.4648 0.5880 0.5537 0.0582 0.3500 Uiso . . . . 2 .
H471 H 0.4561 0.6917 0.4703 0.0836 0.3500 Uiso . . . . 2 .
H461 H 0.3024 0.7562 0.4126 0.0826 0.3500 Uiso . . . . 2 .
H501 H 0.1574 0.7169 0.4383 0.0882 0.3500 Uiso . . . . 2 .
H491 H 0.1661 0.6131 0.5218 0.0686 0.3500 Uiso . . . . 2 .
H411 H 0.1212 0.5869 0.5220 0.0665 0.6500 Uiso . . . . 1 .
H421 H 0.0727 0.6894 0.4345 0.0901 0.6500 Uiso . . . . 1 .
H431 H 0.1950 0.7568 0.3996 0.0978 0.6500 Uiso . . . . 1 .
H441 H 0.3656 0.7218 0.4521 0.0936 0.6500 Uiso . . . . 1 .
H451 H 0.4140 0.6193 0.5397 0.0675 0.6500 Uiso . . . . 1 .
H521 H 0.0127 0.5821 0.7309 0.1245 0.5000 Uiso . . . . 1 .
H522 H -0.0591 0.5962 0.6465 0.1245 0.5000 Uiso . . . . 1 .
H531 H -0.0420 0.7468 0.6459 0.0942 0.5000 Uiso . . . . 1 .
H541 H 0.0725 0.8465 0.6478 0.0923 0.5000 Uiso . . . . 1 .
H561 H 0.2461 0.8194 0.6787 0.0851 0.5000 Uiso . . . . 1 .
H571 H 0.3051 0.6926 0.7077 0.0777 0.5000 Uiso . . . . 1 .
H71 H 0.0269 0.5241 0.7604 0.0634 0.5000 Uiso . . . . 2 .
H581 H -0.0239 0.3881 0.6568 0.0907 0.5000 Uiso . . . . 1 .
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'
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
C55 . N2 . C57 . 120.10 yes
C55 . N2 . Cu1 . 123.6(4) yes
C57 . N2 . Cu1 . 114.6(4) yes
N2 . C55 . C53 . 119.82 yes
N2 . C55 . C52 . 109.3(6) yes
C53 . C55 . C52 . 130.9(6) yes
C55 . C53 . C54 . 120.078(4) yes
C55 . C53 . H531 . 120.3 no
C54 . C53 . H531 . 119.7 no
C53 . C54 . C56 . 120.103(6) yes
C53 . C54 . H541 . 120.2 no
C56 . C54 . H541 . 119.7 no
C54 . C56 . C57 . 119.82 yes
C54 . C56 . H561 . 120.2 no
C57 . C56 . H561 . 120.0 no
N2 . C57 . C56 . 120.079(6) yes
N2 . C57 . H571 . 119.9 no
C56 . C57 . H571 . 120.0 no
C1 . N1 . C5 . 116.735(6) yes
C1 . N1 . Cu1 . 123.0(3) yes
C5 . N1 . Cu1 . 117.9(3) yes
N1 . C1 . C2 . 121.999(6) yes
N1 . C1 . H11 . 118.9 no
C2 . C1 . H11 . 119.1 no
C1 . C2 . C3 . 118.551(5) yes
C1 . C2 . H21 . 120.6 no
C3 . C2 . H21 . 120.8 no
C2 . C3 . C4 . 117.42 yes
C2 . C3 . H31 . 121.2 no
C4 . C3 . H31 . 121.4 no
C3 . C4 . C5 . 120.285(6) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . N1 . 124.157(4) yes
C4 . C5 . C6 . 113.8(4) yes
N1 . C5 . C6 . 121.7(4) yes
C28 . C33 . C32 . 117.0(4) yes
C28 . C33 . P2 . 119.1(3) yes
C32 . C33 . P2 . 123.8(3) yes
C35 . C34 . C39 . 118.7(4) yes
C35 . C34 . P2 . 121.9(3) yes
C39 . C34 . P2 . 119.5(3) yes
C34 . C35 . C36 . 120.6(4) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C37 . 120.4(4) yes
C35 . C36 . H361 . 119.7 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 119.4(4) yes
C36 . C37 . H371 . 120.4 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 120.7(4) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.6 no
C38 . C39 . C34 . 120.2(4) yes
C38 . C39 . H391 . 119.9 no
C34 . C39 . H391 . 120.0 no
C11 . C10 . C15 . 120.3(4) yes
C11 . C10 . H101 . 119.9 no
C15 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 120.5(4) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 119.5(4) yes
C11 . C12 . H121 . 120.2 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 120.5(4) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . C15 . 120.2(4) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 120.0 no
C10 . C15 . C14 . 119.1(3) yes
C10 . C15 . P1 . 117.9(3) yes
C14 . C15 . P1 . 123.0(3) yes
C17 . C16 . C21 . 120.6(3) yes
C17 . C16 . H161 . 119.7 no
C21 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C19 . 119.9(4) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 120.3(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 120.6(3) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.6 no
C16 . C21 . C20 . 118.6(3) yes
C16 . C21 . P1 . 117.8(3) yes
C20 . C21 . P1 . 123.6(3) yes
C23 . C22 . C27 . 116.6(3) yes
C23 . C22 . P1 . 122.0(3) yes
C27 . C22 . P1 . 121.3(3) yes
C22 . C23 . C24 . 121.4(3) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 119.3 no
C23 . C24 . C25 . 120.6(3) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 120.0(4) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 119.1(4) yes
C25 . C26 . H261 . 120.5 no
C27 . C26 . H261 . 120.4 no
C22 . C27 . C26 . 122.2(3) yes
C22 . C27 . O1 . 119.4(3) yes
C26 . C27 . O1 . 118.3(3) yes
C33 . C28 . C29 . 122.2(4) yes
C33 . C28 . O1 . 115.6(4) yes
C29 . C28 . O1 . 122.2(4) yes
C28 . C29 . C30 . 119.2(4) yes
C28 . C29 . H291 . 120.4 no
C30 . C29 . H291 . 120.4 no
C29 . C30 . C31 . 120.6(5) yes
C29 . C30 . H301 . 119.7 no
C31 . C30 . H301 . 119.7 no
C30 . C31 . C32 . 120.2(5) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 120.0 no
C31 . C32 . C33 . 120.9(5) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.5 no
S1 . Cu1 . P1 . 123.57(5) yes
S1 . Cu1 . P2 . 114.22(5) yes
P1 . Cu1 . P2 . 111.84(4) yes
C22 . P1 . C15 . 101.33(16) yes
C22 . P1 . C21 . 103.79(16) yes
C15 . P1 . C21 . 104.53(16) yes
C22 . P1 . Cu1 . 113.27(11) yes
C15 . P1 . Cu1 . 117.75(12) yes
C21 . P1 . Cu1 . 114.44(11) yes
C27 . O1 . C28 . 116.2(3) yes
C34 . P2 . C33 . 102.10(19) yes
C34 . P2 . Cu1 . 122.77(13) yes
C33 . P2 . Cu1 . 113.82(12) yes
F6 . P3 . F4 . 90.7(2) yes
F6 . P3 . F3 . 89.05(17) yes
F4 . P3 . F3 . 178.1(3) yes
F6 . P3 . F2 . 178.57(19) yes
F4 . P3 . F2 . 90.4(2) yes
F3 . P3 . F2 . 89.83(18) yes
F6 . P3 . F5 . 91.3(2) yes
F4 . P3 . F5 . 92.3(3) yes
F3 . P3 . F5 . 89.5(2) yes
F2 . P3 . F5 . 89.6(2) yes
F6 . P3 . F1 . 88.26(18) yes
F4 . P3 . F1 . 90.0(3) yes
F3 . P3 . F1 . 88.1(2) yes
F2 . P3 . F1 . 90.82(19) yes
F5 . P3 . F1 . 177.6(3) yes
P2 . C40 . C41 . 118.5(3) yes
P2 . C40 . C45 . 121.5(3) yes
C41 . C40 . C45 . 120.033(4) yes
C41 . C42 . C43 . 119.98 yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 119.9 no
C8 . C58 . C9 . 108.7(6) yes
C8 . C58 . S1 . 109.4(5) yes
C9 . C58 . S1 . 111.0(4) yes
C8 . C58 . H581 . 109.5 no
C9 . C58 . H581 . 109.1 no
S1 . C58 . H581 . 109.1 no
C40 . C41 . C42 . 119.988(4) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 120.0 no
C42 . C43 . C44 . 120.034(6) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C45 . 119.989(4) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 119.9 no
S1 . C52 . C55 . 117.7(5) yes
S1 . C52 . H521 . 107.6 no
C55 . C52 . H521 . 107.3 no
S1 . C52 . H522 . 107.3 no
C55 . C52 . H522 . 107.2 no
H521 . C52 . H522 . 109.7 no
C40 . C45 . C44 . 119.978(6) yes
C40 . C45 . H451 . 120.0 no
C44 . C45 . H451 . 120.1 no
P2 . C51 . C48 . 126.7(5) yes
P2 . C51 . C49 . 113.3(5) yes
C48 . C51 . C49 . 120.044(5) yes
C51 . C48 . C47 . 119.931(5) yes
C51 . C48 . H481 . 120.1 no
C47 . C48 . H481 . 120.0 no
C8 . C7 . C9 . 107.3(5) yes
C8 . C7 . S1 . 109.2(4) yes
C9 . C7 . S1 . 111.2(4) yes
C8 . C7 . H71 . 109.8 no
C9 . C7 . H71 . 110.0 no
S1 . C7 . H71 . 109.5 no
S1 . C6 . C5 . 116.1(4) yes
S1 . C6 . H61 . 108.0 no
C5 . C6 . H61 . 108.2 no
S1 . C6 . H62 . 107.5 no
C5 . C6 . H62 . 107.6 no
H61 . C6 . H62 . 109.4 no
C51 . C49 . C50 . 120.026(5) yes
C51 . C49 . H491 . 120.0 no
C50 . C49 . H491 . 119.9 no
C48 . C47 . C46 . 120.03 yes
C48 . C47 . H471 . 119.9 no
C46 . C47 . H471 . 120.1 no
C47 . C46 . C50 . 120.044(5) yes
C47 . C46 . H461 . 119.8 no
C50 . C46 . H461 . 120.2 no
C46 . C50 . C49 . 119.930(5) yes
C46 . C50 . H501 . 119.8 no
C49 . C50 . H501 . 120.2 no
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
N2 . C55 . 1.40624(11) yes
N2 . C57 . 1.40994(8) yes
N2 . Cu1 . 2.114(5) yes
C55 . C53 . 1.40588(10) yes
C55 . C52 . 1.459(5) yes
C53 . C54 . 1.40995(8) yes
C53 . H531 . 0.950 no
C54 . C56 . 1.40624(11) yes
C54 . H541 . 0.952 no
C56 . C57 . 1.40587(10) yes
C56 . H561 . 0.952 no
C57 . H571 . 0.950 no
N1 . C1 . 1.38523(8) yes
N1 . C5 . 1.25822(9) yes
N1 . Cu1 . 2.142(4) yes
C1 . C2 . 1.38780(10) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.40949(10) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.32447(8) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.42630(9) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.467(5) yes
C33 . C28 . 1.397(6) yes
C33 . C32 . 1.390(7) yes
C33 . P2 . 1.829(4) yes
C34 . C35 . 1.398(6) yes
C34 . C39 . 1.377(6) yes
C34 . P2 . 1.830(4) yes
C35 . C36 . 1.381(6) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.367(6) yes
C36 . H361 . 0.949 no
C37 . C38 . 1.381(6) yes
C37 . H371 . 0.951 no
C38 . C39 . 1.389(6) yes
C38 . H381 . 0.948 no
C39 . H391 . 0.950 no
C10 . C11 . 1.380(6) yes
C10 . C15 . 1.393(5) yes
C10 . H101 . 0.949 no
C11 . C12 . 1.380(7) yes
C11 . H111 . 0.951 no
C12 . C13 . 1.385(7) yes
C12 . H121 . 0.949 no
C13 . C14 . 1.381(6) yes
C13 . H131 . 0.949 no
C14 . C15 . 1.390(5) yes
C14 . H141 . 0.950 no
C15 . P1 . 1.830(3) yes
C16 . C17 . 1.380(6) yes
C16 . C21 . 1.405(5) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.396(6) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.375(6) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.391(5) yes
C19 . H191 . 0.949 no
C20 . C21 . 1.391(5) yes
C20 . H201 . 0.950 no
C21 . P1 . 1.823(4) yes
C22 . C23 . 1.401(5) yes
C22 . C27 . 1.390(5) yes
C22 . P1 . 1.832(4) yes
C23 . C24 . 1.380(6) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.364(6) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.387(6) yes
C25 . H251 . 0.949 no
C26 . C27 . 1.387(6) yes
C26 . H261 . 0.949 no
C27 . O1 . 1.393(4) yes
C28 . C29 . 1.392(6) yes
C28 . O1 . 1.385(5) yes
C29 . C30 . 1.364(8) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.372(8) yes
C30 . H301 . 0.949 no
C31 . C32 . 1.398(7) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.949 no
Cu1 . S1 . 2.3229(12) yes
Cu1 . P1 . 2.2550(10) yes
Cu1 . P2 . 2.2722(11) yes
P3 . F6 . 1.599(3) yes
P3 . F4 . 1.559(3) yes
P3 . F3 . 1.585(3) yes
P3 . F2 . 1.593(3) yes
P3 . F5 . 1.568(4) yes
P3 . F1 . 1.576(3) yes
C40 . C41 . 1.39162(10) yes
C40 . C45 . 1.39148(7) yes
C42 . C41 . 1.39080(8) yes
C42 . C43 . 1.39147(7) yes
C42 . H421 . 0.950 no
C58 . H581 . 0.948 no
C41 . H411 . 0.950 no
C43 . C44 . 1.39160(10) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.39080(8) yes
C44 . H441 . 0.950 no
C52 . H521 . 0.945 no
C52 . H522 . 0.952 no
C45 . H451 . 0.950 no
C51 . C48 . 1.39287(9) yes
C51 . C49 . 1.39418(9) yes
C48 . C47 . 1.39264(8) yes
C48 . H481 . 0.951 no
C7 . H71 . 0.949 no
C6 . H61 . 0.945 no
C6 . H62 . 0.955 no
C49 . C50 . 1.39263(8) yes
C49 . H491 . 0.948 no
C47 . C46 . 1.39419(9) yes
C47 . H471 . 0.952 no
C46 . C50 . 1.39288(9) yes
C46 . H461 . 0.951 no
C50 . H501 . 0.949 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
C57 . H11 . O1 . 136 0.92 2.40 3.124(8) yes
C1 . H11 . O1 . 142 0.95 2.40 3.201(8) yes
C4 . H41 . C38 2_566 161 0.95 2.55 3.463(8) yes
C9 . H91 . C54 4_546 168 0.95 2.58 3.518(8) yes
C47 . H471 . C24 3_564 127 0.95 2.48 3.141(8) yes
C47 . H471 . C25 3_564 151 0.95 2.54 3.403(8) yes
C41 . H411 . C6 . 144 0.95 2.52 3.330(8) yes
C57 . H571 . C27 . 145 0.95 2.58 3.405(8) yes
C1 . H571 . C27 . 156 1.00 2.58 3.523(8) yes
C57 . H571 . O1 . 151 0.95 2.26 3.124(8) yes
C1 . H571 . O1 . 157 1.00 2.26 3.201(8) yes
C58 . H581 . C42 2_566 148 0.95 2.43 3.271(8) yes
