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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK025_123K
_database_code_depnum_ccdc_archive 'CCDC 1978436'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'sk025_123k_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'



_exptl_crystal_recrystallization_method 
; 
 DCM / Hexane / Et2O / THF
;
#end of refcif 
_cell_length_a                   18.554(2)
_cell_length_b                   11.4743(12)
_cell_length_c                   22.167(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.880(4)
_cell_angle_gamma                90
_cell_volume                     4315.1(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_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'


_cell_formula_units_Z            4

# Given Formula = C48 H40 Cu1 F6 N2 O1 P3 
# Dc =      1.43 Fooo =   1912.00 Mu =     23.26 M =    931.31
# Found Formula = C48 H40 Cu1 F6 N2 O1 P3 
# Dc =      1.43 FOOO =   1912.00 Mu =     23.26 M =    931.31

_chemical_formula_sum            'C48 H40 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C48 H40 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         931.31


_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    2.326

# Sheldrick geometric approximatio 0.87 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.89
_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    'SIR92 (Altomare et al., 1994)'
_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            43751
_reflns_number_total             7916
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7916 
# Theoretical number of reflections is about 16391 


_diffrn_reflns_theta_min         4.362
_diffrn_reflns_theta_max         70.071
_diffrn_measured_fraction_theta_max 0.967

_diffrn_reflns_theta_full        69.966
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -22
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.35


# 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_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_number_parameters     550
_oxford_refine_ls_R_factor_ref   0.0286
_refine_ls_wR_factor_ref         0.0640
_refine_ls_goodness_of_fit_ref   0.9127
_refine_ls_shift/su_max          0.0021403
_refine_ls_shift/su_mean         0.0000647


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7916
_refine_ls_R_factor_all          0.0287
_refine_ls_wR_factor_all         0.0640

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7850
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_gt          0.0639

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.04 4.53 2.07 0.526 
;

# 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 0.221678(11) 0.660050(17) 0.516139(9) 0.0150 1.0000 Uani . . . . . .
P2 P 0.18435(2) 0.83093(3) 0.462322(16) 0.0146 1.0000 Uani . . . . . .
C3 C 0.26249(8) 0.88777(12) 0.44010(7) 0.0171 1.0000 Uani . . . . . .
C4 C 0.34011(8) 0.88381(11) 0.48714(7) 0.0164 1.0000 Uani . . . . . .
O5 O 0.35141(5) 0.84722(8) 0.55038(5) 0.0167 1.0000 Uani . . . . . .
C6 C 0.41927(8) 0.77984(12) 0.58323(6) 0.0165 1.0000 Uani . . . . . .
C7 C 0.42083(8) 0.66293(12) 0.56597(7) 0.0169 1.0000 Uani . . . . . .
P8 P 0.330612(19) 0.59274(3) 0.507849(16) 0.0146 1.0000 Uani . . . . . .
C9 C 0.35342(8) 0.43824(12) 0.52617(7) 0.0183 1.0000 Uani . . . . . .
C10 C 0.36339(9) 0.36103(13) 0.48179(8) 0.0253 1.0000 Uani . . . . . .
C11 C 0.38251(10) 0.24516(14) 0.49939(9) 0.0332 1.0000 Uani . . . . . .
C12 C 0.39306(9) 0.20648(14) 0.56155(9) 0.0334 1.0000 Uani . . . . . .
C13 C 0.38256(9) 0.28246(15) 0.60593(9) 0.0316 1.0000 Uani . . . . . .
C14 C 0.36135(9) 0.39744(14) 0.58803(8) 0.0263 1.0000 Uani . . . . . .
C15 C 0.33131(8) 0.61097(12) 0.42639(7) 0.0164 1.0000 Uani . . . . . .
C16 C 0.39788(8) 0.64336(12) 0.41632(7) 0.0191 1.0000 Uani . . . . . .
C17 C 0.39387(9) 0.65662(13) 0.35266(8) 0.0252 1.0000 Uani . . . . . .
C18 C 0.32360(10) 0.63588(15) 0.29884(7) 0.0287 1.0000 Uani . . . . . .
C19 C 0.25734(9) 0.60197(15) 0.30855(8) 0.0286 1.0000 Uani . . . . . .
C20 C 0.26067(8) 0.59031(13) 0.37197(7) 0.0224 1.0000 Uani . . . . . .
C21 C 0.49045(8) 0.60117(13) 0.59947(7) 0.0210 1.0000 Uani . . . . . .
C22 C 0.55502(9) 0.65312(14) 0.64884(7) 0.0241 1.0000 Uani . . . . . .
C23 C 0.55057(9) 0.76743(14) 0.66661(7) 0.0251 1.0000 Uani . . . . . .
C24 C 0.48239(9) 0.83184(13) 0.63354(7) 0.0217 1.0000 Uani . . . . . .
C25 C 0.40357(9) 0.91520(12) 0.47231(7) 0.0202 1.0000 Uani . . . . . .
C26 C 0.38941(9) 0.94702(13) 0.40817(8) 0.0253 1.0000 Uani . . . . . .
C27 C 0.31333(10) 0.94882(15) 0.36003(8) 0.0287 1.0000 Uani . . . . . .
C28 C 0.25038(9) 0.92048(13) 0.37581(7) 0.0233 1.0000 Uani . . . . . .
C29 C 0.17029(8) 0.94144(12) 0.51622(6) 0.0167 1.0000 Uani . . . . . .
C30 C 0.22050(9) 1.03542(13) 0.54270(7) 0.0235 1.0000 Uani . . . . . .
C31 C 0.20918(9) 1.10901(14) 0.58796(8) 0.0288 1.0000 Uani . . . . . .
C32 C 0.14734(9) 1.09022(14) 0.60680(7) 0.0263 1.0000 Uani . . . . . .
C33 C 0.09614(9) 0.99798(14) 0.57978(7) 0.0242 1.0000 Uani . . . . . .
C34 C 0.10795(8) 0.92378(13) 0.53516(7) 0.0206 1.0000 Uani . . . . . .
C35 C 0.09491(8) 0.84695(12) 0.38668(7) 0.0180 1.0000 Uani . . . . . .
C36 C 0.06676(9) 0.95618(13) 0.35954(7) 0.0233 1.0000 Uani . . . . . .
C37 C -0.00049(9) 0.96534(15) 0.30144(8) 0.0284 1.0000 Uani . . . . . .
C38 C -0.04037(9) 0.86525(16) 0.27028(8) 0.0304 1.0000 Uani . . . . . .
C39 C -0.01332(9) 0.75669(15) 0.29692(8) 0.0287 1.0000 Uani . . . . . .
C40 C 0.05464(9) 0.74735(13) 0.35516(7) 0.0215 1.0000 Uani . . . . . .
N41 N 0.22168(7) 0.69235(10) 0.60856(5) 0.0164 1.0000 Uani . . . . . .
C42 C 0.16439(8) 0.63260(12) 0.61813(6) 0.0161 1.0000 Uani . . . . . .
C43 C 0.12907(8) 0.53475(12) 0.57188(6) 0.0156 1.0000 Uani . . . . . .
N44 N 0.15021(6) 0.52776(10) 0.52030(5) 0.0156 1.0000 Uani . . . . . .
C45 C 0.12693(8) 0.43487(12) 0.48033(6) 0.0177 1.0000 Uani . . . . . .
C46 C 0.08091(8) 0.34515(12) 0.48785(7) 0.0189 1.0000 Uani . . . . . .
C47 C 0.05613(8) 0.35677(13) 0.53930(7) 0.0206 1.0000 Uani . . . . . .
C48 C 0.08017(8) 0.45118(12) 0.58153(7) 0.0187 1.0000 Uani . . . . . .
C49 C 0.05953(9) 0.24178(13) 0.44265(7) 0.0242 1.0000 Uani . . . . . .
C50 C 0.14212(9) 0.66091(13) 0.66939(7) 0.0210 1.0000 Uani . . . . . .
C51 C 0.17972(9) 0.75166(13) 0.71108(7) 0.0235 1.0000 Uani . . . . . .
C52 C 0.23945(9) 0.81321(13) 0.70248(7) 0.0212 1.0000 Uani . . . . . .
C53 C 0.25773(8) 0.77967(13) 0.64999(7) 0.0194 1.0000 Uani . . . . . .
C54 C 0.28111(10) 0.91286(15) 0.74631(8) 0.0307 1.0000 Uani . . . . . .
P55 P 0.03329(2) 0.40470(3) 0.269226(17) 0.0203 1.0000 Uani . . . . . .
F56 F 0.07335(5) 0.52686(8) 0.26625(4) 0.0301 1.0000 Uani . . . . . .
F57 F -0.05207(5) 0.45731(9) 0.22459(5) 0.0361 1.0000 Uani . . . . . .
F58 F 0.11711(6) 0.35303(10) 0.31516(6) 0.0437 1.0000 Uani . . . . . .
F59 F 0.02197(6) 0.44900(9) 0.33378(4) 0.0334 1.0000 Uani . . . . . .
F60 F 0.04290(7) 0.36376(10) 0.20459(5) 0.0461 1.0000 Uani . . . . . .
F61 F -0.00790(6) 0.28363(8) 0.27275(5) 0.0367 1.0000 Uani . . . . . .
H101 H 0.3576 0.3886 0.4388 0.0315 1.0000 Uiso R . . . . .
H111 H 0.3901 0.1906 0.4692 0.0421 1.0000 Uiso R . . . . .
H121 H 0.4086 0.1273 0.5745 0.0411 1.0000 Uiso R . . . . .
H131 H 0.3891 0.2545 0.6488 0.0402 1.0000 Uiso R . . . . .
H141 H 0.3520 0.4502 0.6186 0.0332 1.0000 Uiso R . . . . .
H161 H 0.4483 0.6573 0.4530 0.0240 1.0000 Uiso R . . . . .
H171 H 0.4397 0.6800 0.3462 0.0303 1.0000 Uiso R . . . . .
H181 H 0.3217 0.6446 0.2547 0.0337 1.0000 Uiso R . . . . .
H191 H 0.2077 0.5868 0.2715 0.0347 1.0000 Uiso R . . . . .
H201 H 0.2138 0.5687 0.3775 0.0278 1.0000 Uiso R . . . . .
H211 H 0.4930 0.5200 0.5884 0.0254 1.0000 Uiso R . . . . .
H221 H 0.6014 0.6096 0.6700 0.0288 1.0000 Uiso R . . . . .
H231 H 0.5939 0.8042 0.7025 0.0294 1.0000 Uiso R . . . . .
H241 H 0.4779 0.9113 0.6453 0.0267 1.0000 Uiso R . . . . .
H251 H 0.4577 0.9147 0.5055 0.0252 1.0000 Uiso R . . . . .
H261 H 0.4320 0.9654 0.3967 0.0308 1.0000 Uiso R . . . . .
H271 H 0.3057 0.9688 0.3150 0.0362 1.0000 Uiso R . . . . .
H281 H 0.1969 0.9210 0.3421 0.0290 1.0000 Uiso R . . . . .
H301 H 0.2647 1.0509 0.5300 0.0286 1.0000 Uiso R . . . . .
H311 H 0.2451 1.1725 0.6061 0.0361 1.0000 Uiso R . . . . .
H321 H 0.1383 1.1414 0.6374 0.0311 1.0000 Uiso R . . . . .
H331 H 0.0535 0.9857 0.5923 0.0296 1.0000 Uiso R . . . . .
H341 H 0.0701 0.8600 0.5153 0.0261 1.0000 Uiso R . . . . .
H361 H 0.0943 1.0256 0.3806 0.0295 1.0000 Uiso R . . . . .
H371 H -0.0182 1.0397 0.2835 0.0361 1.0000 Uiso R . . . . .
H381 H -0.0878 0.8729 0.2292 0.0354 1.0000 Uiso R . . . . .
H391 H -0.0412 0.6885 0.2766 0.0360 1.0000 Uiso R . . . . .
H401 H 0.0741 0.6720 0.3737 0.0280 1.0000 Uiso R . . . . .
H451 H 0.1431 0.4289 0.4434 0.0225 1.0000 Uiso R . . . . .
H471 H 0.0226 0.2996 0.5464 0.0259 1.0000 Uiso R . . . . .
H481 H 0.0634 0.4596 0.6178 0.0233 1.0000 Uiso R . . . . .
H493 H 0.0705 0.1701 0.4681 0.0370 1.0000 Uiso R . . . . .
H492 H 0.0889 0.2413 0.4151 0.0377 1.0000 Uiso R . . . . .
H491 H 0.0039 0.2443 0.4145 0.0381 1.0000 Uiso R . . . . .
H501 H 0.0993 0.6192 0.6739 0.0273 1.0000 Uiso R . . . . .
H511 H 0.1626 0.7726 0.7457 0.0274 1.0000 Uiso R . . . . .
H531 H 0.2992 0.8202 0.6420 0.0238 1.0000 Uiso R . . . . .
H543 H 0.3200 0.9452 0.7323 0.0485 1.0000 Uiso R . . . . .
H542 H 0.3071 0.8839 0.7907 0.0498 1.0000 Uiso R . . . . .
H541 H 0.2446 0.9717 0.7449 0.0495 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.071699(8)
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 . P2 . 2.2535(4) yes
Cu1 . P8 . 2.2396(4) yes
Cu1 . N41 . 2.0820(11) yes
Cu1 . N44 . 2.0421(11) yes
P2 . C3 . 1.8300(14) yes
P2 . C29 . 1.8318(14) yes
P2 . C35 . 1.8292(14) yes
C3 . C4 . 1.395(2) yes
C3 . C28 . 1.401(2) yes
C4 . O5 . 1.3956(16) yes
C4 . C25 . 1.3919(19) yes
O5 . C6 . 1.4038(17) yes
C6 . C7 . 1.399(2) yes
C6 . C24 . 1.383(2) yes
C7 . P8 . 1.8342(14) yes
C7 . C21 . 1.395(2) yes
P8 . C9 . 1.8296(14) yes
P8 . C15 . 1.8229(14) yes
C9 . C10 . 1.391(2) yes
C9 . C14 . 1.399(2) yes
C10 . C11 . 1.391(2) yes
C10 . H101 . 0.969 no
C11 . C12 . 1.384(3) yes
C11 . H111 . 0.968 no
C12 . C13 . 1.386(3) yes
C12 . H121 . 0.961 no
C13 . C14 . 1.388(2) yes
C13 . H131 . 0.964 no
C14 . H141 . 0.975 no
C15 . C16 . 1.392(2) yes
C15 . C20 . 1.396(2) yes
C16 . C17 . 1.391(2) yes
C16 . H161 . 0.972 no
C17 . C18 . 1.386(2) yes
C17 . H171 . 0.956 no
C18 . C19 . 1.387(2) yes
C18 . H181 . 0.969 no
C19 . C20 . 1.388(2) yes
C19 . H191 . 0.970 no
C20 . H201 . 0.958 no
C21 . C22 . 1.388(2) yes
C21 . H211 . 0.969 no
C22 . C23 . 1.381(2) yes
C22 . H221 . 0.939 no
C23 . C24 . 1.390(2) yes
C23 . H231 . 0.970 no
C24 . H241 . 0.961 no
C25 . C26 . 1.386(2) yes
C25 . H251 . 0.976 no
C26 . C27 . 1.383(2) yes
C26 . H261 . 0.947 no
C27 . C28 . 1.387(2) yes
C27 . H271 . 0.976 no
C28 . H281 . 0.971 no
C29 . C30 . 1.390(2) yes
C29 . C34 . 1.396(2) yes
C30 . C31 . 1.391(2) yes
C30 . H301 . 0.985 no
C31 . C32 . 1.388(2) yes
C31 . H311 . 0.959 no
C32 . C33 . 1.386(2) yes
C32 . H321 . 0.962 no
C33 . C34 . 1.388(2) yes
C33 . H331 . 0.949 no
C34 . H341 . 0.986 no
C35 . C36 . 1.397(2) yes
C35 . C40 . 1.389(2) yes
C36 . C37 . 1.388(2) yes
C36 . H361 . 0.960 no
C37 . C38 . 1.389(2) yes
C37 . H371 . 0.943 no
C38 . C39 . 1.383(2) yes
C38 . H381 . 0.980 no
C39 . C40 . 1.396(2) yes
C39 . H391 . 0.945 no
C40 . H401 . 0.962 no
N41 . C42 . 1.3518(18) yes
N41 . C53 . 1.3406(18) yes
C42 . C43 . 1.4824(19) yes
C42 . C50 . 1.3954(19) yes
C43 . N44 . 1.3530(17) yes
C43 . C48 . 1.3948(19) yes
N44 . C45 . 1.3408(18) yes
C45 . C46 . 1.390(2) yes
C45 . H451 . 0.982 no
C46 . C47 . 1.398(2) yes
C46 . C49 . 1.499(2) yes
C47 . C48 . 1.382(2) yes
C47 . H471 . 0.959 no
C48 . H481 . 0.977 no
C49 . H493 . 0.971 no
C49 . H492 . 0.969 no
C49 . H491 . 0.967 no
C50 . C51 . 1.379(2) yes
C50 . H501 . 0.966 no
C51 . C52 . 1.391(2) yes
C51 . H511 . 0.971 no
C52 . C53 . 1.392(2) yes
C52 . C54 . 1.497(2) yes
C53 . H531 . 0.974 no
C54 . H543 . 0.969 no
C54 . H542 . 0.962 no
C54 . H541 . 0.948 no
P55 . F56 . 1.6004(9) yes
P55 . F57 . 1.6072(10) yes
P55 . F58 . 1.5889(11) yes
P55 . F59 . 1.6103(9) yes
P55 . F60 . 1.5848(10) yes
P55 . F61 . 1.6026(10) 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
P2 . Cu1 . P8 . 110.537(15) yes
P2 . Cu1 . N41 . 104.10(4) yes
P8 . Cu1 . N41 . 120.11(3) yes
P2 . Cu1 . N44 . 127.20(3) yes
P8 . Cu1 . N44 . 111.80(3) yes
N41 . Cu1 . N44 . 80.17(5) yes
Cu1 . P2 . C3 . 110.21(5) yes
Cu1 . P2 . C29 . 110.57(5) yes
C3 . P2 . C29 . 105.45(6) yes
Cu1 . P2 . C35 . 122.89(5) yes
C3 . P2 . C35 . 103.94(6) yes
C29 . P2 . C35 . 102.27(6) yes
P2 . C3 . C4 . 118.53(10) yes
P2 . C3 . C28 . 123.43(11) yes
C4 . C3 . C28 . 117.44(12) yes
C3 . C4 . O5 . 116.76(12) yes
C3 . C4 . C25 . 122.06(13) yes
O5 . C4 . C25 . 121.18(12) yes
C4 . O5 . C6 . 115.17(10) yes
O5 . C6 . C7 . 119.99(12) yes
O5 . C6 . C24 . 118.00(12) yes
C7 . C6 . C24 . 121.99(13) yes
C6 . C7 . P8 . 119.95(11) yes
C6 . C7 . C21 . 117.32(13) yes
P8 . C7 . C21 . 122.41(11) yes
C7 . P8 . Cu1 . 112.84(5) yes
C7 . P8 . C9 . 101.90(6) yes
Cu1 . P8 . C9 . 116.82(5) yes
C7 . P8 . C15 . 105.96(6) yes
Cu1 . P8 . C15 . 114.22(5) yes
C9 . P8 . C15 . 103.73(6) yes
P8 . C9 . C10 . 123.03(11) yes
P8 . C9 . C14 . 117.70(11) yes
C10 . C9 . C14 . 119.26(14) yes
C9 . C10 . C11 . 120.16(15) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 120.2 no
C10 . C11 . C12 . 120.22(16) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 118.7 no
C11 . C12 . C13 . 120.06(15) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 120.01(16) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 120.4 no
C9 . C14 . C13 . 120.22(15) yes
C9 . C14 . H141 . 119.7 no
C13 . C14 . H141 . 120.0 no
P8 . C15 . C16 . 123.52(11) yes
P8 . C15 . C20 . 117.12(11) yes
C16 . C15 . C20 . 119.37(13) yes
C15 . C16 . C17 . 120.37(14) yes
C15 . C16 . H161 . 121.7 no
C17 . C16 . H161 . 117.9 no
C16 . C17 . C18 . 119.98(14) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 119.93(14) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 120.9 no
C18 . C19 . C20 . 120.35(14) yes
C18 . C19 . H191 . 121.2 no
C20 . C19 . H191 . 118.5 no
C15 . C20 . C19 . 120.00(14) yes
C15 . C20 . H201 . 121.1 no
C19 . C20 . H201 . 118.9 no
C7 . C21 . C22 . 121.28(14) yes
C7 . C21 . H211 . 118.9 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.02(14) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.07(13) yes
C22 . C23 . H231 . 121.5 no
C24 . C23 . H231 . 118.5 no
C23 . C24 . C6 . 119.23(14) yes
C23 . C24 . H241 . 121.4 no
C6 . C24 . H241 . 119.4 no
C4 . C25 . C26 . 118.90(14) yes
C4 . C25 . H251 . 122.0 no
C26 . C25 . H251 . 119.1 no
C25 . C26 . C27 . 120.38(13) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C28 . 120.19(14) yes
C26 . C27 . H271 . 118.2 no
C28 . C27 . H271 . 121.6 no
C3 . C28 . C27 . 120.97(14) yes
C3 . C28 . H281 . 118.5 no
C27 . C28 . H281 . 120.5 no
P2 . C29 . C30 . 124.36(11) yes
P2 . C29 . C34 . 116.73(11) yes
C30 . C29 . C34 . 118.74(13) yes
C29 . C30 . C31 . 120.30(14) yes
C29 . C30 . H301 . 120.9 no
C31 . C30 . H301 . 118.8 no
C30 . C31 . C32 . 120.50(15) yes
C30 . C31 . H311 . 118.8 no
C32 . C31 . H311 . 120.7 no
C31 . C32 . C33 . 119.61(14) yes
C31 . C32 . H321 . 121.2 no
C33 . C32 . H321 . 119.1 no
C32 . C33 . C34 . 119.88(14) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 120.6 no
C29 . C34 . C33 . 120.95(14) yes
C29 . C34 . H341 . 120.0 no
C33 . C34 . H341 . 119.0 no
P2 . C35 . C36 . 121.82(11) yes
P2 . C35 . C40 . 118.82(11) yes
C36 . C35 . C40 . 119.36(13) yes
C35 . C36 . C37 . 120.44(14) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 119.4 no
C36 . C37 . C38 . 119.78(15) yes
C36 . C37 . H371 . 119.3 no
C38 . C37 . H371 . 120.9 no
C37 . C38 . C39 . 120.27(14) yes
C37 . C38 . H381 . 119.0 no
C39 . C38 . H381 . 120.7 no
C38 . C39 . C40 . 119.98(15) yes
C38 . C39 . H391 . 120.5 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C35 . 120.16(14) yes
C39 . C40 . H401 . 120.4 no
C35 . C40 . H401 . 119.5 no
Cu1 . N41 . C42 . 112.17(9) yes
Cu1 . N41 . C53 . 127.47(9) yes
C42 . N41 . C53 . 118.52(12) yes
N41 . C42 . C43 . 115.54(12) yes
N41 . C42 . C50 . 121.37(13) yes
C43 . C42 . C50 . 123.07(12) yes
C42 . C43 . N44 . 115.54(12) yes
C42 . C43 . C48 . 123.20(12) yes
N44 . C43 . C48 . 121.20(12) yes
C43 . N44 . Cu1 . 114.19(9) yes
C43 . N44 . C45 . 118.66(12) yes
Cu1 . N44 . C45 . 127.04(9) yes
N44 . C45 . C46 . 123.96(13) yes
N44 . C45 . H451 . 118.7 no
C46 . C45 . H451 . 117.3 no
C45 . C46 . C47 . 116.62(13) yes
C45 . C46 . C49 . 121.00(13) yes
C47 . C46 . C49 . 122.38(13) yes
C46 . C47 . C48 . 120.32(13) yes
C46 . C47 . H471 . 121.1 no
C48 . C47 . H471 . 118.5 no
C43 . C48 . C47 . 119.11(13) yes
C43 . C48 . H481 . 120.1 no
C47 . C48 . H481 . 120.8 no
C46 . C49 . H493 . 110.3 no
C46 . C49 . H492 . 111.2 no
H493 . C49 . H492 . 108.8 no
C46 . C49 . H491 . 109.4 no
H493 . C49 . H491 . 108.5 no
H492 . C49 . H491 . 108.6 no
C42 . C50 . C51 . 119.01(13) yes
C42 . C50 . H501 . 119.6 no
C51 . C50 . H501 . 121.3 no
C50 . C51 . C52 . 120.43(13) yes
C50 . C51 . H511 . 118.5 no
C52 . C51 . H511 . 121.0 no
C51 . C52 . C53 . 116.85(13) yes
C51 . C52 . C54 . 121.99(13) yes
C53 . C52 . C54 . 121.15(14) yes
C52 . C53 . N41 . 123.82(13) yes
C52 . C53 . H531 . 119.8 no
N41 . C53 . H531 . 116.4 no
C52 . C54 . H543 . 109.9 no
C52 . C54 . H542 . 108.2 no
H543 . C54 . H542 . 109.3 no
C52 . C54 . H541 . 110.4 no
H543 . C54 . H541 . 109.4 no
H542 . C54 . H541 . 109.6 no
F56 . P55 . F57 . 90.23(5) yes
F56 . P55 . F58 . 90.16(6) yes
F57 . P55 . F58 . 178.35(6) yes
F56 . P55 . F59 . 89.43(5) yes
F57 . P55 . F59 . 88.73(6) yes
F58 . P55 . F59 . 89.67(6) yes
F56 . P55 . F60 . 89.90(6) yes
F57 . P55 . F60 . 89.90(6) yes
F58 . P55 . F60 . 91.70(7) yes
F59 . P55 . F60 . 178.48(6) yes
F56 . P55 . F61 . 178.90(5) yes
F57 . P55 . F61 . 89.14(6) yes
F58 . P55 . F61 . 90.44(6) yes
F59 . P55 . F61 . 89.66(5) yes
F60 . P55 . F61 . 91.00(6) yes


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK213B_130K
_database_code_depnum_ccdc_archive 'CCDC 1978438'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           CRYSTALS_ver_14.61_build_7031

_oxford_structure_analysis_title 'SK213B_130K in P-1'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_chemical_compound_source        'Sarah Keller'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.500 724 196 ' '
_platon_squeeze_details          
;
this equates to 98 e-/formula unit which can be rationalised with 2.33(CH2Cl2)
per formula unit.
ALL the numbers and formulae have been already modified to keep this result in
account.
;


_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   11.8055(3)
_cell_length_b                   15.0529(4)
_cell_length_c                   18.6132(5)
_cell_angle_alpha                113.589(2)
_cell_angle_beta                 92.960(2)
_cell_angle_gamma                108.444(2)
_cell_volume                     2814.51(15)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

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 0.0137 0.0067 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'
Cu -2.7986 3.6878 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'
F 0.0583 0.0400 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'
N 0.0241 0.0134 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 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2543 0.3332 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'


_cell_formula_units_Z            2

# Given Formula = C54.33 H50.66 Cl4.66 Cu1 F6 N2 O1 P3 
# Dc =      1.40 Fooo =   1211.72 Mu =     43.12 M =   1183.30
# Found Formula = C52 H46 Cu1 F6 N2 O1 P3 
# Dc =      1.16 FOOO =   1016.00 Mu =     29.22 M =    985.40

_chemical_formula_sum            'C54.33 H50.66 Cl4.66 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         '[C52 H46 Cu1 F6 N2 O1 P3] + 2.33(CH2Cl2)'
_chemical_formula_weight         1183.30


_cell_measurement_temperature    130
_cell_measurement_reflns_used    137380
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      57.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.120

_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1211.72
_exptl_absorpt_coefficient_mu    4.312

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_T_max  0.7598
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -6 0 0.0580
-2 -2 5 0.1550
-5 6 0 0.0600
1 4 -6 0.0810
-3 -5 4 0.1050
-3 -1 -10 0.0480
3 1 9 0.0570
1 2 -2 0.0690
1 -5 5 0.1060

_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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            99434
_diffrn_reflns_av_unetI/netI     0.0429
_reflns_number_total             10831
_diffrn_reflns_av_R_equivalents  0.0573
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10831 
# Theoretical number of reflections is about 23323 


_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         57.350
_diffrn_measured_fraction_theta_max 0.930

_diffrn_reflns_theta_full        54.000
_diffrn_measured_fraction_theta_full 0.942


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -18
_reflns_limit_k_max              17
_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         -0.71
_refine_diff_density_max         1.15


# 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     586
_refine_ls_number_reflns         10798
_oxford_refine_ls_R_factor_ref   0.1239
_refine_ls_wR_factor_ref         0.3106
_refine_ls_goodness_of_fit_ref   1.0878
_refine_ls_shift/su_max          0.0004854
_refine_ls_shift/su_mean         0.0000406


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10831
_refine_ls_R_factor_all          0.1253
_refine_ls_wR_factor_all         0.3222

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6531
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_gt          0.2929


_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) + ( 0.20P)² + 0.00P] 
 ,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 0.99950(6) 0.67125(5) 0.82780(5) 0.0695 1.0000 Uani . . . . . .
P2 P 1.16925(10) 0.68902(9) 0.90159(8) 0.0680 1.0000 Uani . . . . . .
C3 C 1.3102(4) 0.7573(4) 0.8801(3) 0.0714 1.0000 Uani . . . . . .
C4 C 1.3858(5) 0.7099(4) 0.8380(3) 0.0770 1.0000 Uani . . . . . .
C5 C 1.4869(5) 0.7661(5) 0.8196(4) 0.0877 1.0000 Uani . . . . . .
C6 C 1.5168(5) 0.8693(5) 0.8441(4) 0.0841 1.0000 Uani . . . . . .
C7 C 1.4444(5) 0.9205(5) 0.8856(4) 0.0876 1.0000 Uani . . . . . .
C8 C 1.3423(5) 0.8640(4) 0.9044(3) 0.0774 1.0000 Uani . . . . . .
C9 C 1.1771(4) 0.5654(4) 0.8895(3) 0.0692 1.0000 Uani . . . . . .
C10 C 1.1907(5) 0.5382(4) 0.9525(3) 0.0743 1.0000 Uani . . . . . .
C11 C 1.1810(5) 0.4378(4) 0.9363(4) 0.0799 1.0000 Uani . . . . . .
C12 C 1.1556(5) 0.3611(4) 0.8596(3) 0.0772 1.0000 Uani . . . . . .
C13 C 1.1412(5) 0.3845(4) 0.7944(3) 0.0745 1.0000 Uani . . . . . .
C14 C 1.1534(4) 0.4854(4) 0.8120(3) 0.0688 1.0000 Uani . . . . . .
O1 O 1.1381(3) 0.5131(2) 0.7500(2) 0.0706 1.0000 Uani . . . . . .
C16 C 1.0490(5) 0.4368(4) 0.6840(3) 0.0767 1.0000 Uani . . . . . .
C17 C 0.9767(5) 0.4716(4) 0.6469(3) 0.0776 1.0000 Uani . . . . . .
P1 P 1.00118(14) 0.60998(11) 0.69554(9) 0.0800 1.0000 Uani . . . . . .
C19 C 0.8803(6) 0.6155(5) 0.6332(4) 0.0893 1.0000 Uani . . . . . .
C20 C 0.7693(7) 0.6076(7) 0.6591(5) 0.1273 1.0000 Uani . . . . . .
C21 C 0.6701(9) 0.6052(9) 0.6143(6) 0.1620 1.0000 Uani . . . . . .
C22 C 0.6866(11) 0.6232(9) 0.5490(6) 0.1687 1.0000 Uani . . . . . .
C23 C 0.8025(9) 0.6366(6) 0.5215(5) 0.1220 1.0000 Uani . . . . . .
C24 C 0.8928(7) 0.6310(5) 0.5658(4) 0.1010 1.0000 Uani . . . . . .
C25 C 1.1415(6) 0.6728(4) 0.6687(3) 0.0830 1.0000 Uani . . . . . .
C26 C 1.2055(6) 0.6173(5) 0.6218(4) 0.0963 1.0000 Uani . . . . . .
C27 C 1.3139(7) 0.6707(6) 0.6056(5) 0.1095 1.0000 Uani . . . . . .
C28 C 1.3607(8) 0.7765(6) 0.6357(5) 0.1135 1.0000 Uani . . . . . .
C29 C 1.2944(8) 0.8305(6) 0.6827(5) 0.1193 1.0000 Uani . . . . . .
C30 C 1.1899(7) 0.7799(5) 0.7010(4) 0.1068 1.0000 Uani . . . . . .
C31 C 0.8881(5) 0.3963(5) 0.5807(4) 0.0876 1.0000 Uani . . . . . .
C32 C 0.8702(7) 0.2920(5) 0.5530(4) 0.1056 1.0000 Uani . . . . . .
C33 C 0.9386(6) 0.2606(4) 0.5923(4) 0.0955 1.0000 Uani . . . . . .
C34 C 1.0314(6) 0.3326(4) 0.6592(3) 0.0825 1.0000 Uani . . . . . .
C35 C 1.1135(5) 0.3050(4) 0.7064(3) 0.0815 1.0000 Uani . . . . . .
C36 C 1.2336(6) 0.3198(5) 0.6773(4) 0.0973 1.0000 Uani . . . . . .
C37 C 1.0564(7) 0.1937(4) 0.6936(4) 0.0991 1.0000 Uani . . . . . .
C38 C 1.1920(4) 0.7608(4) 1.0097(3) 0.0718 1.0000 Uani . . . . . .
C39 C 1.3066(5) 0.8052(4) 1.0605(3) 0.0755 1.0000 Uani . . . . . .
C40 C 1.3176(5) 0.8574(4) 1.1428(4) 0.0844 1.0000 Uani . . . . . .
C41 C 1.2161(6) 0.8657(4) 1.1742(4) 0.0862 1.0000 Uani . . . . . .
C42 C 1.1029(5) 0.8235(4) 1.1241(4) 0.0867 1.0000 Uani . . . . . .
C43 C 1.0913(5) 0.7719(4) 1.0421(4) 0.0782 1.0000 Uani . . . . . .
N1 N 0.8311(3) 0.6046(3) 0.8531(3) 0.0734 1.0000 Uani . . . . . .
C45 C 0.7729(4) 0.6737(4) 0.8808(3) 0.0719 1.0000 Uani . . . . . .
C46 C 0.6590(4) 0.6419(4) 0.8983(3) 0.0799 1.0000 Uani . . . . . .
C47 C 0.5987(4) 0.5394(5) 0.8839(4) 0.0819 1.0000 Uani . . . . . .
C48 C 0.4726(5) 0.5077(6) 0.9006(5) 0.1038 1.0000 Uani . . . . . .
C49 C 0.6565(5) 0.4687(4) 0.8530(4) 0.0809 1.0000 Uani . . . . . .
C50 C 0.7761(4) 0.5064(4) 0.8407(3) 0.0732 1.0000 Uani . . . . . .
C51 C 0.8450(5) 0.4369(4) 0.8122(4) 0.0884 1.0000 Uani . . . . . .
C52 C 0.5952(6) 0.3581(5) 0.8366(5) 0.1065 1.0000 Uani . . . . . .
C53 C 0.8387(4) 0.7814(4) 0.8913(3) 0.0742 1.0000 Uani . . . . . .
N2 N 0.9481(4) 0.7981(3) 0.8688(3) 0.0758 1.0000 Uani . . . . . .
C55 C 1.0100(5) 0.8938(4) 0.8738(4) 0.0828 1.0000 Uani . . . . . .
C56 C 0.9655(5) 0.9723(4) 0.8978(4) 0.0914 1.0000 Uani . . . . . .
C57 C 0.8556(5) 0.9543(4) 0.9215(4) 0.0911 1.0000 Uani . . . . . .
C58 C 0.7932(5) 0.8596(4) 0.9192(3) 0.0823 1.0000 Uani . . . . . .
P3 P 0.70216(13) 0.86177(11) 1.13721(10) 0.0838 1.0000 Uani . . . . . .
F6 F 0.5935(3) 0.7739(4) 1.0707(3) 0.1279 1.0000 Uani . . . . . .
F1 F 0.7953(3) 0.8158(3) 1.0898(2) 0.1005 1.0000 Uani . . . . . .
F2 F 0.7130(4) 0.9305(4) 1.0908(3) 0.1337 1.0000 Uani . . . . . .
F3 F 0.6109(4) 0.9075(3) 1.1835(3) 0.1155 1.0000 Uani . . . . . .
F4 F 0.8143(4) 0.9533(3) 1.2041(3) 0.1337 1.0000 Uani . . . . . .
F5 F 0.6931(4) 0.7952(3) 1.1857(3) 0.1155 1.0000 Uani . . . . . .
H41 H 1.3672 0.6377 0.8223 0.0892 1.0000 Uiso R . . . . .
H51 H 1.5388 0.7330 0.7923 0.1082 1.0000 Uiso R . . . . .
H61 H 1.5853 0.9065 0.8294 0.0987 1.0000 Uiso R . . . . .
H71 H 1.4650 0.9930 0.9017 0.0967 1.0000 Uiso R . . . . .
H81 H 1.2936 0.8987 0.9341 0.0916 1.0000 Uiso R . . . . .
H101 H 1.2079 0.5891 1.0065 0.0878 1.0000 Uiso R . . . . .
H111 H 1.1906 0.4200 0.9793 0.0997 1.0000 Uiso R . . . . .
H121 H 1.1465 0.2923 0.8506 0.0857 1.0000 Uiso R . . . . .
H201 H 0.7564 0.5969 0.7055 0.1436 1.0000 Uiso R . . . . .
H211 H 0.5975 0.6071 0.6336 0.2230 1.0000 Uiso R . . . . .
H221 H 0.6205 0.6232 0.5177 0.2219 1.0000 Uiso R . . . . .
H231 H 0.8125 0.6443 0.4738 0.1401 1.0000 Uiso R . . . . .
H241 H 0.9689 0.6382 0.5497 0.1277 1.0000 Uiso R . . . . .
H261 H 1.1762 0.5437 0.6026 0.1078 1.0000 Uiso R . . . . .
H271 H 1.3565 0.6312 0.5734 0.1204 1.0000 Uiso R . . . . .
H281 H 1.4325 0.8103 0.6216 0.1394 1.0000 Uiso R . . . . .
H291 H 1.3239 0.9042 0.7029 0.1503 1.0000 Uiso R . . . . .
H301 H 1.1511 0.8176 0.7386 0.1278 1.0000 Uiso R . . . . .
H311 H 0.8370 0.4166 0.5544 0.1077 1.0000 Uiso R . . . . .
H321 H 0.8106 0.2421 0.5059 0.1271 1.0000 Uiso R . . . . .
H331 H 0.9242 0.1884 0.5730 0.1096 1.0000 Uiso R . . . . .
H361 H 1.2195 0.2719 0.6226 0.1096 1.0000 Uiso R . . . . .
H362 H 1.2873 0.3074 0.7087 0.1096 1.0000 Uiso R . . . . .
H363 H 1.2691 0.3890 0.6831 0.1096 1.0000 Uiso R . . . . .
H371 H 1.0414 0.1488 0.6381 0.1206 1.0000 Uiso R . . . . .
H372 H 1.1107 0.1787 0.7225 0.1206 1.0000 Uiso R . . . . .
H373 H 0.9816 0.1830 0.7117 0.1206 1.0000 Uiso R . . . . .
H391 H 1.3772 0.8009 1.0394 0.0860 1.0000 Uiso R . . . . .
H401 H 1.3948 0.8841 1.1772 0.0942 1.0000 Uiso R . . . . .
H411 H 1.2242 0.9018 1.2304 0.0960 1.0000 Uiso R . . . . .
H421 H 1.0339 0.8317 1.1460 0.0998 1.0000 Uiso R . . . . .
H431 H 1.0131 0.7437 1.0085 0.0892 1.0000 Uiso R . . . . .
H461 H 0.6225 0.6918 0.9222 0.0872 1.0000 Uiso R . . . . .
H481 H 0.4409 0.4354 0.8873 0.1269 1.0000 Uiso R . . . . .
H482 H 0.4775 0.5468 0.9561 0.1269 1.0000 Uiso R . . . . .
H483 H 0.4204 0.5226 0.8702 0.1269 1.0000 Uiso R . . . . .
H511 H 0.9213 0.4753 0.8053 0.1017 1.0000 Uiso R . . . . .
H512 H 0.8585 0.4116 0.8498 0.1017 1.0000 Uiso R . . . . .
H513 H 0.8004 0.3798 0.7623 0.1017 1.0000 Uiso R . . . . .
H521 H 0.6501 0.3231 0.8196 0.1210 1.0000 Uiso R . . . . .
H522 H 0.5683 0.3493 0.8814 0.1210 1.0000 Uiso R . . . . .
H523 H 0.5269 0.3297 0.7942 0.1210 1.0000 Uiso R . . . . .
H551 H 1.0867 0.9056 0.8581 0.0956 1.0000 Uiso R . . . . .
H561 H 1.0107 1.0380 0.8995 0.1042 1.0000 Uiso R . . . . .
H571 H 0.8223 1.0074 0.9386 0.1097 1.0000 Uiso R . . . . .
H581 H 0.7193 0.8474 0.9383 0.0951 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3401(8)
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 . P2 . 2.2488(14) yes
Cu1 . P1 . 2.2607(18) yes
Cu1 . N1 . 2.096(4) yes
Cu1 . N2 . 2.053(4) yes
P2 . C3 . 1.817(5) yes
P2 . C9 . 1.816(5) yes
P2 . C38 . 1.820(6) yes
C3 . C4 . 1.396(7) yes
C3 . C8 . 1.394(7) yes
C4 . C5 . 1.376(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.347(8) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.390(8) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.389(7) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.406(7) yes
C9 . C14 . 1.401(7) yes
C10 . C11 . 1.383(7) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.370(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.409(8) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.376(6) yes
C13 . C35 . 1.534(8) yes
C14 . O1 . 1.395(6) yes
O1 . C16 . 1.381(6) yes
C16 . C17 . 1.412(7) yes
C16 . C34 . 1.386(7) yes
C17 . P1 . 1.823(5) yes
C17 . C31 . 1.377(8) yes
P1 . C19 . 1.836(6) yes
P1 . C25 . 1.833(6) yes
C19 . C20 . 1.406(10) yes
C19 . C24 . 1.371(9) yes
C20 . C21 . 1.384(10) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.357(14) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.468(14) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.358(10) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.384(8) yes
C25 . C30 . 1.375(8) yes
C26 . C27 . 1.399(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.361(10) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.394(11) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.369(10) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.381(8) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.367(9) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.397(8) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.530(8) yes
C35 . C36 . 1.526(8) yes
C35 . C37 . 1.506(8) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.400(7) yes
C38 . C43 . 1.387(7) yes
C39 . C40 . 1.390(8) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.379(8) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.385(8) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.382(8) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
N1 . C45 . 1.370(6) yes
N1 . C50 . 1.329(6) yes
C45 . C46 . 1.381(7) yes
C45 . C53 . 1.484(7) yes
C46 . C47 . 1.384(8) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.502(7) yes
C47 . C49 . 1.392(8) yes
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . C50 . 1.414(7) yes
C49 . C52 . 1.483(8) yes
C50 . C51 . 1.475(7) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . N2 . 1.357(6) yes
C53 . C58 . 1.373(7) yes
N2 . C55 . 1.355(6) yes
C55 . C56 . 1.367(7) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.372(8) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.364(8) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
P3 . F6 . 1.543(4) yes
P3 . F1 . 1.601(4) yes
P3 . F2 . 1.573(4) yes
P3 . F3 . 1.571(4) yes
P3 . F4 . 1.582(4) yes
P3 . F5 . 1.581(4) 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
P2 . Cu1 . P1 . 112.94(6) yes
P2 . Cu1 . N1 . 117.92(12) yes
P1 . Cu1 . N1 . 113.86(13) yes
P2 . Cu1 . N2 . 115.46(13) yes
P1 . Cu1 . N2 . 112.24(14) yes
N1 . Cu1 . N2 . 80.65(16) yes
Cu1 . P2 . C3 . 114.09(16) yes
Cu1 . P2 . C9 . 113.27(16) yes
C3 . P2 . C9 . 105.9(2) yes
Cu1 . P2 . C38 . 116.84(16) yes
C3 . P2 . C38 . 102.7(2) yes
C9 . P2 . C38 . 102.6(2) yes
P2 . C3 . C4 . 124.7(4) yes
P2 . C3 . C8 . 117.6(4) yes
C4 . C3 . C8 . 117.6(5) yes
C3 . C4 . C5 . 121.1(5) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.3(5) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 121.1(5) yes
C5 . C6 . H61 . 119.2 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 118.7(5) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.6 no
C3 . C8 . C7 . 121.1(5) yes
C3 . C8 . H81 . 119.5 no
C7 . C8 . H81 . 119.4 no
P2 . C9 . C10 . 124.6(4) yes
P2 . C9 . C14 . 119.0(4) yes
C10 . C9 . C14 . 116.0(4) yes
C9 . C10 . C11 . 120.2(5) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 122.1(5) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 118.1 no
C11 . C12 . C13 . 119.8(5) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 117.1(5) yes
C12 . C13 . C35 . 124.1(4) yes
C14 . C13 . C35 . 118.8(5) yes
C9 . C14 . C13 . 124.8(5) yes
C9 . C14 . O1 . 115.2(4) yes
C13 . C14 . O1 . 119.9(5) yes
C14 . O1 . C16 . 114.6(4) yes
O1 . C16 . C17 . 116.1(4) yes
O1 . C16 . C34 . 120.4(5) yes
C17 . C16 . C34 . 123.5(5) yes
C16 . C17 . P1 . 117.1(4) yes
C16 . C17 . C31 . 116.6(5) yes
P1 . C17 . C31 . 126.1(4) yes
C17 . P1 . Cu1 . 113.59(19) yes
C17 . P1 . C19 . 101.4(3) yes
Cu1 . P1 . C19 . 115.8(2) yes
C17 . P1 . C25 . 104.3(3) yes
Cu1 . P1 . C25 . 116.14(19) yes
C19 . P1 . C25 . 103.8(3) yes
P1 . C19 . C20 . 116.9(5) yes
P1 . C19 . C24 . 124.7(6) yes
C20 . C19 . C24 . 118.4(6) yes
C19 . C20 . C21 . 121.5(8) yes
C19 . C20 . H201 . 121.4 no
C21 . C20 . H201 . 116.8 no
C20 . C21 . C22 . 118.1(10) yes
C20 . C21 . H211 . 122.4 no
C22 . C21 . H211 . 118.0 no
C21 . C22 . C23 . 122.1(8) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 117.8 no
C22 . C23 . C24 . 116.0(8) yes
C22 . C23 . H231 . 122.3 no
C24 . C23 . H231 . 121.6 no
C19 . C24 . C23 . 123.5(8) yes
C19 . C24 . H241 . 117.7 no
C23 . C24 . H241 . 118.8 no
P1 . C25 . C26 . 122.6(5) yes
P1 . C25 . C30 . 118.8(5) yes
C26 . C25 . C30 . 118.5(6) yes
C25 . C26 . C27 . 119.5(6) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 121.2 no
C26 . C27 . C28 . 122.3(7) yes
C26 . C27 . H271 . 118.3 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 117.0(7) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 122.5 no
C28 . C29 . C30 . 121.5(7) yes
C28 . C29 . H291 . 118.5 no
C30 . C29 . H291 . 120.0 no
C25 . C30 . C29 . 121.0(7) yes
C25 . C30 . H301 . 117.9 no
C29 . C30 . H301 . 121.1 no
C17 . C31 . C32 . 121.4(6) yes
C17 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . C33 . 120.5(6) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 121.4(6) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C16 . 116.6(5) yes
C33 . C34 . C35 . 125.2(5) yes
C16 . C34 . C35 . 118.2(5) yes
C13 . C35 . C34 . 107.1(4) yes
C13 . C35 . C36 . 107.8(5) yes
C34 . C35 . C36 . 107.9(5) yes
C13 . C35 . C37 . 113.3(5) yes
C34 . C35 . C37 . 111.7(5) yes
C36 . C35 . C37 . 108.9(5) yes
C35 . C36 . H361 . 109.9 no
C35 . C36 . H362 . 108.7 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.8 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 108.9 no
C35 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 110.1 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
P2 . C38 . C39 . 122.5(4) yes
P2 . C38 . C43 . 118.1(4) yes
C39 . C38 . C43 . 119.5(5) yes
C38 . C39 . C40 . 119.7(5) yes
C38 . C39 . H391 . 120.8 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 120.0(5) yes
C39 . C40 . H401 . 119.3 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 120.5(5) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 119.8(5) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.2 no
C38 . C43 . C42 . 120.4(5) yes
C38 . C43 . H431 . 120.7 no
C42 . C43 . H431 . 118.9 no
Cu1 . N1 . C45 . 112.1(3) yes
Cu1 . N1 . C50 . 127.8(3) yes
C45 . N1 . C50 . 120.0(4) yes
N1 . C45 . C46 . 119.9(5) yes
N1 . C45 . C53 . 116.9(4) yes
C46 . C45 . C53 . 123.2(5) yes
C45 . C46 . C47 . 121.1(5) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 119.4 no
C46 . C47 . C48 . 119.1(5) yes
C46 . C47 . C49 . 118.7(5) yes
C48 . C47 . C49 . 122.3(5) yes
C47 . C48 . H481 . 110.8 no
C47 . C48 . H482 . 108.1 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 109.6 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . C50 . 118.1(5) yes
C47 . C49 . C52 . 120.4(5) yes
C50 . C49 . C52 . 121.4(5) yes
C49 . C50 . N1 . 122.1(5) yes
C49 . C50 . C51 . 120.9(5) yes
N1 . C50 . C51 . 117.0(4) yes
C50 . C51 . H511 . 108.4 no
C50 . C51 . H512 . 110.6 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 109.4 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C49 . C52 . H521 . 108.6 no
C49 . C52 . H522 . 113.5 no
H521 . C52 . H522 . 109.5 no
C49 . C52 . H523 . 106.2 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C45 . C53 . N2 . 115.3(4) yes
C45 . C53 . C58 . 123.8(5) yes
N2 . C53 . C58 . 120.8(5) yes
C53 . N2 . Cu1 . 114.9(3) yes
C53 . N2 . C55 . 118.0(4) yes
Cu1 . N2 . C55 . 127.0(3) yes
N2 . C55 . C56 . 123.0(5) yes
N2 . C55 . H551 . 118.0 no
C56 . C55 . H551 . 118.9 no
C55 . C56 . C57 . 118.0(5) yes
C55 . C56 . H561 . 120.7 no
C57 . C56 . H561 . 121.3 no
C56 . C57 . C58 . 120.1(5) yes
C56 . C57 . H571 . 120.0 no
C58 . C57 . H571 . 120.0 no
C53 . C58 . C57 . 120.0(5) yes
C53 . C58 . H581 . 119.1 no
C57 . C58 . H581 . 120.8 no
F6 . P3 . F1 . 90.5(2) yes
F6 . P3 . F2 . 89.6(3) yes
F1 . P3 . F2 . 89.2(2) yes
F6 . P3 . F3 . 89.5(2) yes
F1 . P3 . F3 . 179.6(2) yes
F2 . P3 . F3 . 90.4(2) yes
F6 . P3 . F4 . 178.6(3) yes
F1 . P3 . F4 . 89.2(2) yes
F2 . P3 . F4 . 89.0(3) yes
F3 . P3 . F4 . 90.7(2) yes
F6 . P3 . F5 . 91.7(3) yes
F1 . P3 . F5 . 91.3(2) yes
F2 . P3 . F5 . 178.6(3) yes
F3 . P3 . F5 . 89.2(2) yes
F4 . P3 . F5 . 89.7(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
0 -1 1 x .
0 1 0 x .
1 0 0 x .
0 0 1 x .
-1 0 1 x .
-1 -1 2 x .
0 2 1 x .
-1 -1 1 x .
1 -3 2 x .
1 1 2 x .
-1 0 2 x .
-1 2 1 x .
-2 2 2 x .
1 -2 3 x .
0 -3 6 x .
1 -2 6 x .
1 2 2 x .
3 0 0 x .
-2 -1 3 x .
-1 0 5 x .
0 3 0 x .
-1 5 2 x .
1 0 1 x .
4 -7 5 x .
-1 1 2 x .
0 -1 4 x .
-2 -2 1 x .
1 -5 3 x .
1 0 2 x .
-4 3 1 x .
2 -3 3 x .
-2 3 1 x .
11 -2 11 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_global
_database_code_depnum_ccdc_archive 'CCDC 1978439'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             18-04-11
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'SK173_123K_0m in P2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.1954(10)
_cell_length_b                   21.104(2)
_cell_length_c                   10.7666(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.835(3)
_cell_angle_gamma                90
_cell_volume                     2258.7(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '
_symmetry_space_group_name_Hall  'P 2yb '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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'
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 = C51 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.43 Fooo =   1000.00 Mu =     22.46 M =    971.38
# Found Formula = C51 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.43 FOOO =   1000.00 Mu =     22.46 M =    971.38

_chemical_formula_sum            'C51 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C51 H44 Cu1 F6 N2 O1 P3'
_chemical_compound_source        'Sarah Keller'
_chemical_formula_weight         971.38


_cell_measurement_reflns_used    8473
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.400
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_max          0.600

_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    2.246

# Sheldrick geometric approximatio 0.33 0.41 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.41
_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      123
_diffrn_reflns_number            18116
_reflns_number_total             7503
_diffrn_reflns_av_R_equivalents  0.024
# Number of reflections without Friedels Law is 7503 
# Number of reflections with Friedels Law is 4280 
# Theoretical number of reflections is about 4288 


_diffrn_reflns_theta_min         4.190
_diffrn_reflns_theta_max         70.044
_diffrn_measured_fraction_theta_max 0.970

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -23
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.29
_refine_diff_density_max         0.54


# 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_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     1
_refine_ls_number_parameters     578
_oxford_refine_ls_R_factor_ref   0.0194
_refine_ls_wR_factor_ref         0.0219
_refine_ls_goodness_of_fit_ref   1.0919
_refine_ls_shift/su_max          0.0011488
_refine_ls_shift/su_mean         0.0000356


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7470
_refine_ls_R_factor_all          0.0195
_refine_ls_wR_factor_all         0.0220

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7456
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_gt          0.0220

_refine_ls_abs_structure_Flack   0.062(7)
_refine_ls_abs_structure_details 'Flack (1983), 3223 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_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: 
 0.161 0.142 0.636E-01 
;

# 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 0.549621(17) 0.24654(2) 0.277625(15) 0.0127 1.0000 Uani . . . . . .
N2 N 0.55680(10) 0.18821(6) 0.12718(10) 0.0153 1.0000 Uani . . . . . .
C3 C 0.49225(13) 0.13290(7) 0.10118(12) 0.0170 1.0000 Uani . . . . . .
C4 C 0.52362(14) 0.08772(7) 0.01796(12) 0.0202 1.0000 Uani . . . . . .
C5 C 0.44603(16) 0.02692(7) -0.00480(14) 0.0272 1.0000 Uani . . . . . .
C6 C 0.62809(14) 0.10274(7) -0.04096(13) 0.0228 1.0000 Uani . . . . . .
C7 C 0.69391(14) 0.15988(8) -0.01776(13) 0.0215 1.0000 Uani . . . . . .
C8 C 0.65678(12) 0.20261(7) 0.06758(12) 0.0163 1.0000 Uani . . . . . .
C9 C 0.72463(12) 0.26375(7) 0.10282(12) 0.0167 1.0000 Uani . . . . . .
C10 C 0.80582(14) 0.29341(8) 0.03117(13) 0.0234 1.0000 Uani . . . . . .
C11 C 0.86596(14) 0.35054(8) 0.07205(14) 0.0247 1.0000 Uani . . . . . .
C12 C 0.84726(13) 0.37826(7) 0.18380(13) 0.0212 1.0000 Uani . . . . . .
C13 C 0.91567(16) 0.43829(8) 0.23748(16) 0.0303 1.0000 Uani . . . . . .
C14 C 0.76385(13) 0.34587(7) 0.24890(13) 0.0179 1.0000 Uani . . . . . .
N15 N 0.70367(10) 0.29090(6) 0.21078(10) 0.0154 1.0000 Uani . . . . . .
P16 P 0.60049(3) 0.19444(3) 0.46456(3) 0.0124 1.0000 Uani . . . . . .
C17 C 0.68833(12) 0.11927(6) 0.46345(12) 0.0152 1.0000 Uani . . . . . .
C18 C 0.77277(14) 0.11270(7) 0.37850(13) 0.0202 1.0000 Uani . . . . . .
C19 C 0.84850(15) 0.05807(8) 0.37710(14) 0.0256 1.0000 Uani . . . . . .
C20 C 0.83912(16) 0.00914(8) 0.46044(15) 0.0292 1.0000 Uani . . . . . .
C21 C 0.75481(17) 0.01478(8) 0.54473(16) 0.0304 1.0000 Uani . . . . . .
C22 C 0.67948(15) 0.06941(7) 0.54680(15) 0.0243 1.0000 Uani . . . . . .
C23 C 0.46049(13) 0.17794(6) 0.54036(12) 0.0148 1.0000 Uani . . . . . .
C24 C 0.33855(14) 0.15818(6) 0.46266(13) 0.0187 1.0000 Uani . . . . . .
C25 C 0.22829(14) 0.14587(7) 0.51592(15) 0.0246 1.0000 Uani . . . . . .
C26 C 0.23860(14) 0.15391(7) 0.64568(15) 0.0262 1.0000 Uani . . . . . .
C27 C 0.35808(16) 0.17449(8) 0.72264(14) 0.0262 1.0000 Uani . . . . . .
C28 C 0.46922(14) 0.18639(7) 0.67024(13) 0.0199 1.0000 Uani . . . . . .
C29 C 0.71888(12) 0.23852(7) 0.58658(11) 0.0142 1.0000 Uani . . . . . .
C30 C 0.83889(13) 0.21441(7) 0.66110(12) 0.0176 1.0000 Uani . . . . . .
C31 C 0.92962(12) 0.25509(7) 0.73879(12) 0.0192 1.0000 Uani . . . . . .
C32 C 0.90286(13) 0.31954(7) 0.74211(12) 0.0183 1.0000 Uani . . . . . .
C33 C 0.78178(13) 0.34482(7) 0.67300(12) 0.0165 1.0000 Uani . . . . . .
C34 C 0.69210(12) 0.30269(7) 0.59804(11) 0.0143 1.0000 Uani . . . . . .
O35 O 0.56874(8) 0.32448(5) 0.52817(8) 0.0139 1.0000 Uani . . . . . .
C36 C 0.57362(12) 0.38410(6) 0.47393(12) 0.0141 1.0000 Uani . . . . . .
C37 C 0.66095(13) 0.42961(7) 0.53953(13) 0.0171 1.0000 Uani . . . . . .
C38 C 0.73854(13) 0.41392(7) 0.67437(13) 0.0200 1.0000 Uani . . . . . .
C39 C 0.63960(17) 0.42073(8) 0.76302(14) 0.0299 1.0000 Uani . . . . . .
C40 C 0.85864(17) 0.45809(8) 0.71863(16) 0.0317 1.0000 Uani . . . . . .
C41 C 0.66921(14) 0.48707(7) 0.47826(14) 0.0210 1.0000 Uani . . . . . .
C42 C 0.59004(14) 0.49812(7) 0.35713(14) 0.0208 1.0000 Uani . . . . . .
C43 C 0.50201(13) 0.45219(7) 0.29557(13) 0.0180 1.0000 Uani . . . . . .
C44 C 0.49146(12) 0.39344(6) 0.35300(12) 0.0140 1.0000 Uani . . . . . .
P45 P 0.40000(3) 0.32549(3) 0.26874(3) 0.0116 1.0000 Uani . . . . . .
C46 C 0.25437(12) 0.31308(6) 0.33876(12) 0.0144 1.0000 Uani . . . . . .
C47 C 0.15543(13) 0.27221(7) 0.27279(13) 0.0185 1.0000 Uani . . . . . .
C48 C 0.04552(13) 0.25667(7) 0.32311(14) 0.0229 1.0000 Uani . . . . . .
C49 C 0.03415(14) 0.28169(8) 0.43957(14) 0.0243 1.0000 Uani . . . . . .
C50 C 0.13296(15) 0.32177(8) 0.50587(14) 0.0255 1.0000 Uani . . . . . .
C51 C 0.24356(14) 0.33769(7) 0.45600(13) 0.0191 1.0000 Uani . . . . . .
C52 C 0.32536(12) 0.35862(7) 0.11167(12) 0.0158 1.0000 Uani . . . . . .
C53 C 0.36740(14) 0.33488(7) 0.00686(13) 0.0217 1.0000 Uani . . . . . .
C54 C 0.31873(16) 0.36149(9) -0.11364(15) 0.0310 1.0000 Uani . . . . . .
C55 C 0.22960(15) 0.41151(8) -0.12818(14) 0.0294 1.0000 Uani . . . . . .
C56 C 0.18520(14) 0.43503(7) -0.02432(14) 0.0257 1.0000 Uani . . . . . .
C57 C 0.23099(13) 0.40781(7) 0.09520(13) 0.0206 1.0000 Uani . . . . . .
P58 P 0.06943(4) 0.10705(3) 0.02272(3) 0.0222 1.0000 Uani . . . . . .
F59 F -0.03429(9) 0.08465(5) 0.10605(9) 0.0358 1.0000 Uani . . . . . .
F60 F 0.17300(11) 0.12836(7) -0.05980(10) 0.0501 1.0000 Uani . . . . . .
F61 F 0.02109(10) 0.17842(5) 0.03101(10) 0.0372 1.0000 Uani . . . . . .
F62 F 0.18293(9) 0.11620(5) 0.15121(9) 0.0348 1.0000 Uani . . . . . .
F63 F 0.11593(11) 0.03481(5) 0.01532(10) 0.0422 1.0000 Uani . . . . . .
F64 F -0.04536(10) 0.09738(6) -0.10461(9) 0.0415 1.0000 Uani . . . . . .
H31 H 0.4220 0.1254 0.1420 0.0230 1.0000 Uiso R . . . . .
H53 H 0.5096 -0.0090 0.0090 0.0434 1.0000 Uiso R . . . . .
H51 H 0.3866 0.0243 0.0524 0.0430 1.0000 Uiso R . . . . .
H52 H 0.3920 0.0269 -0.0922 0.0430 1.0000 Uiso R . . . . .
H61 H 0.6545 0.0729 -0.0945 0.0283 1.0000 Uiso R . . . . .
H71 H 0.7657 0.1704 -0.0555 0.0283 1.0000 Uiso R . . . . .
H101 H 0.8175 0.2739 -0.0462 0.0300 1.0000 Uiso R . . . . .
H111 H 0.9211 0.3705 0.0241 0.0314 1.0000 Uiso R . . . . .
H132 H 0.8639 0.4605 0.2877 0.0493 1.0000 Uiso R . . . . .
H131 H 1.0051 0.4279 0.2913 0.0489 1.0000 Uiso R . . . . .
H133 H 0.9333 0.4647 0.1706 0.0492 1.0000 Uiso R . . . . .
H141 H 0.7478 0.3641 0.3270 0.0231 1.0000 Uiso R . . . . .
H181 H 0.7834 0.1463 0.3228 0.0258 1.0000 Uiso R . . . . .
H191 H 0.9060 0.0547 0.3202 0.0330 1.0000 Uiso R . . . . .
H201 H 0.8912 -0.0292 0.4582 0.0364 1.0000 Uiso R . . . . .
H211 H 0.7474 -0.0179 0.6030 0.0390 1.0000 Uiso R . . . . .
H221 H 0.6229 0.0736 0.6054 0.0299 1.0000 Uiso R . . . . .
H241 H 0.3305 0.1541 0.3727 0.0230 1.0000 Uiso R . . . . .
H251 H 0.1460 0.1317 0.4625 0.0326 1.0000 Uiso R . . . . .
H261 H 0.1630 0.1455 0.6794 0.0307 1.0000 Uiso R . . . . .
H271 H 0.3637 0.1803 0.8113 0.0347 1.0000 Uiso R . . . . .
H281 H 0.5509 0.2007 0.7225 0.0254 1.0000 Uiso R . . . . .
H301 H 0.8590 0.1695 0.6600 0.0229 1.0000 Uiso R . . . . .
H311 H 1.0107 0.2375 0.7894 0.0241 1.0000 Uiso R . . . . .
H321 H 0.9678 0.3476 0.7913 0.0242 1.0000 Uiso R . . . . .
H392 H 0.6035 0.4633 0.7563 0.0480 1.0000 Uiso R . . . . .
H391 H 0.6831 0.4113 0.8489 0.0483 1.0000 Uiso R . . . . .
H393 H 0.5645 0.3918 0.7346 0.0479 1.0000 Uiso R . . . . .
H403 H 0.8258 0.5016 0.7211 0.0496 1.0000 Uiso R . . . . .
H401 H 0.9047 0.4477 0.8030 0.0491 1.0000 Uiso R . . . . .
H402 H 0.9201 0.4560 0.6625 0.0495 1.0000 Uiso R . . . . .
H411 H 0.7283 0.5193 0.5174 0.0268 1.0000 Uiso R . . . . .
H421 H 0.5942 0.5376 0.3161 0.0252 1.0000 Uiso R . . . . .
H431 H 0.4507 0.4603 0.2133 0.0229 1.0000 Uiso R . . . . .
H471 H 0.1631 0.2536 0.1937 0.0229 1.0000 Uiso R . . . . .
H481 H -0.0216 0.2284 0.2771 0.0279 1.0000 Uiso R . . . . .
H491 H -0.0426 0.2719 0.4721 0.0313 1.0000 Uiso R . . . . .
H501 H 0.1275 0.3391 0.5870 0.0322 1.0000 Uiso R . . . . .
H511 H 0.3078 0.3664 0.5011 0.0241 1.0000 Uiso R . . . . .
H531 H 0.4275 0.3011 0.0182 0.0280 1.0000 Uiso R . . . . .
H541 H 0.3478 0.3450 -0.1861 0.0388 1.0000 Uiso R . . . . .
H551 H 0.1990 0.4287 -0.2094 0.0373 1.0000 Uiso R . . . . .
H561 H 0.1245 0.4705 -0.0366 0.0322 1.0000 Uiso R . . . . .
H571 H 0.1959 0.4226 0.1651 0.0256 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.18697(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
Cu1 . N2 . 2.0487(11) yes
Cu1 . C8 . 2.8749(13) yes
Cu1 . N15 . 2.0888(11) yes
Cu1 . P16 . 2.2506(4) yes
Cu1 . P45 . 2.2465(4) yes
N2 . C3 . 1.3387(18) yes
N2 . C8 . 1.3542(17) yes
C3 . C4 . 1.393(2) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.499(2) yes
C4 . C6 . 1.392(2) yes
C5 . H53 . 0.986 no
C5 . H51 . 0.956 no
C5 . H52 . 0.979 no
C6 . C7 . 1.376(2) yes
C6 . H61 . 0.932 no
C7 . C8 . 1.3982(19) yes
C7 . H71 . 0.939 no
C8 . C9 . 1.473(2) yes
C9 . C10 . 1.3984(19) yes
C9 . N15 . 1.3549(18) yes
C10 . C11 . 1.380(2) yes
C10 . H101 . 0.960 no
C11 . C12 . 1.389(2) yes
C11 . H111 . 0.943 no
C12 . C13 . 1.499(2) yes
C12 . C14 . 1.3951(19) yes
C13 . H132 . 0.958 no
C13 . H131 . 0.991 no
C13 . H133 . 0.958 no
C14 . N15 . 1.3337(19) yes
C14 . H141 . 0.971 no
P16 . C17 . 1.8232(13) yes
P16 . C23 . 1.8282(13) yes
P16 . C29 . 1.8285(13) yes
C17 . C18 . 1.3952(19) yes
C17 . C22 . 1.3987(19) yes
C18 . C19 . 1.390(2) yes
C18 . H181 . 0.951 no
C19 . C20 . 1.385(2) yes
C19 . H191 . 0.939 no
C20 . C21 . 1.387(2) yes
C20 . H201 . 0.971 no
C21 . C22 . 1.388(2) yes
C21 . H211 . 0.947 no
C22 . H221 . 0.949 no
C23 . C24 . 1.3990(19) yes
C23 . C28 . 1.3928(19) yes
C24 . C25 . 1.395(2) yes
C24 . H241 . 0.957 no
C25 . C26 . 1.388(2) yes
C25 . H251 . 0.954 no
C26 . C27 . 1.382(2) yes
C26 . H261 . 0.939 no
C27 . C28 . 1.396(2) yes
C27 . H271 . 0.951 no
C28 . H281 . 0.945 no
C29 . C30 . 1.4013(18) yes
C29 . C34 . 1.3922(19) yes
C30 . C31 . 1.396(2) yes
C30 . H301 . 0.971 no
C31 . C32 . 1.389(2) yes
C31 . H311 . 0.958 no
C32 . C33 . 1.3978(19) yes
C32 . H321 . 0.956 no
C33 . C34 . 1.3965(18) yes
C33 . C38 . 1.5244(19) yes
C34 . O35 . 1.3925(15) yes
O35 . C36 . 1.3926(15) yes
C36 . C37 . 1.3909(19) yes
C36 . C44 . 1.3968(18) yes
C37 . C38 . 1.5273(18) yes
C37 . C41 . 1.392(2) yes
C38 . C39 . 1.542(2) yes
C38 . C40 . 1.5284(19) yes
C39 . H392 . 0.968 no
C39 . H391 . 0.953 no
C39 . H393 . 0.973 no
C40 . H403 . 0.980 no
C40 . H401 . 0.951 no
C40 . H402 . 0.964 no
C41 . C42 . 1.393(2) yes
C41 . H411 . 0.944 no
C42 . C43 . 1.3856(19) yes
C42 . H421 . 0.948 no
C43 . C44 . 1.4002(18) yes
C43 . H431 . 0.939 no
C44 . P45 . 1.8367(13) yes
P45 . C46 . 1.8272(13) yes
P45 . C52 . 1.8320(13) yes
C46 . C47 . 1.3956(19) yes
C46 . C51 . 1.3919(19) yes
C47 . C48 . 1.3880(19) yes
C47 . H471 . 0.956 no
C48 . C49 . 1.389(2) yes
C48 . H481 . 0.958 no
C49 . C50 . 1.386(2) yes
C49 . H491 . 0.948 no
C50 . C51 . 1.393(2) yes
C50 . H501 . 0.960 no
C51 . H511 . 0.944 no
C52 . C53 . 1.387(2) yes
C52 . C57 . 1.400(2) yes
C53 . C54 . 1.400(2) yes
C53 . H531 . 0.930 no
C54 . C55 . 1.379(2) yes
C54 . H541 . 0.960 no
C55 . C56 . 1.388(2) yes
C55 . H551 . 0.934 no
C56 . C57 . 1.392(2) yes
C56 . H561 . 0.962 no
C57 . H571 . 0.954 no
P58 . F59 . 1.6026(10) yes
P58 . F60 . 1.5885(10) yes
P58 . F61 . 1.5933(10) yes
P58 . F62 . 1.6059(9) yes
P58 . F63 . 1.6039(11) yes
P58 . F64 . 1.6056(9) 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
N2 . Cu1 . C8 . 25.54(4) yes
N2 . Cu1 . N15 . 80.52(4) yes
C8 . Cu1 . N15 . 55.06(4) yes
N2 . Cu1 . P16 . 111.83(3) yes
C8 . Cu1 . P16 . 119.58(3) yes
N15 . Cu1 . P16 . 119.05(3) yes
N2 . Cu1 . P45 . 123.72(3) yes
C8 . Cu1 . P45 . 125.36(3) yes
N15 . Cu1 . P45 . 102.03(3) yes
P16 . Cu1 . P45 . 114.821(14) yes
Cu1 . N2 . C3 . 125.95(9) yes
Cu1 . N2 . C8 . 113.75(9) yes
C3 . N2 . C8 . 118.91(11) yes
N2 . C3 . C4 . 123.96(12) yes
N2 . C3 . H31 . 116.3 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 120.18(13) yes
C3 . C4 . C6 . 116.45(13) yes
C5 . C4 . C6 . 123.36(13) yes
C4 . C5 . H53 . 109.1 no
C4 . C5 . H51 . 109.4 no
H53 . C5 . H51 . 110.3 no
C4 . C5 . H52 . 108.7 no
H53 . C5 . H52 . 110.8 no
H51 . C5 . H52 . 108.5 no
C4 . C6 . C7 . 120.57(13) yes
C4 . C6 . H61 . 118.9 no
C7 . C6 . H61 . 120.5 no
C6 . C7 . C8 . 119.48(13) yes
C6 . C7 . H71 . 121.7 no
C8 . C7 . H71 . 118.8 no
C7 . C8 . N2 . 120.59(13) yes
C7 . C8 . Cu1 . 158.52(10) yes
N2 . C8 . Cu1 . 40.71(6) yes
C7 . C8 . C9 . 123.62(12) yes
N2 . C8 . C9 . 115.74(11) yes
Cu1 . C8 . C9 . 75.75(7) yes
C8 . C9 . C10 . 123.47(12) yes
C8 . C9 . N15 . 115.90(11) yes
C10 . C9 . N15 . 120.63(13) yes
C9 . C10 . C11 . 119.38(13) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 121.4 no
C10 . C11 . C12 . 120.52(13) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 123.26(13) yes
C11 . C12 . C14 . 116.44(14) yes
C13 . C12 . C14 . 120.25(13) yes
C12 . C13 . H132 . 111.3 no
C12 . C13 . H131 . 109.1 no
H132 . C13 . H131 . 109.2 no
C12 . C13 . H133 . 110.5 no
H132 . C13 . H133 . 111.0 no
H131 . C13 . H133 . 105.5 no
C12 . C14 . N15 . 124.17(13) yes
C12 . C14 . H141 . 118.7 no
N15 . C14 . H141 . 117.1 no
C9 . N15 . C14 . 118.84(11) yes
C9 . N15 . Cu1 . 112.33(9) yes
C14 . N15 . Cu1 . 127.85(9) yes
Cu1 . P16 . C17 . 115.80(4) yes
Cu1 . P16 . C23 . 116.40(4) yes
C17 . P16 . C23 . 105.69(6) yes
Cu1 . P16 . C29 . 112.22(4) yes
C17 . P16 . C29 . 101.57(6) yes
C23 . P16 . C29 . 103.44(6) yes
P16 . C17 . C18 . 117.79(10) yes
P16 . C17 . C22 . 123.27(10) yes
C18 . C17 . C22 . 118.88(12) yes
C17 . C18 . C19 . 120.98(13) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 118.1 no
C18 . C19 . C20 . 119.54(13) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . C21 . 120.13(13) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 120.7 no
C20 . C21 . C22 . 120.48(14) yes
C20 . C21 . H211 . 121.6 no
C22 . C21 . H211 . 117.9 no
C17 . C22 . C21 . 119.98(14) yes
C17 . C22 . H221 . 119.5 no
C21 . C22 . H221 . 120.5 no
P16 . C23 . C24 . 117.91(10) yes
P16 . C23 . C28 . 122.80(10) yes
C24 . C23 . C28 . 119.25(12) yes
C23 . C24 . C25 . 119.99(13) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 120.21(14) yes
C24 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 120.09(13) yes
C25 . C26 . H261 . 118.7 no
C27 . C26 . H261 . 121.2 no
C26 . C27 . C28 . 120.03(14) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 120.6 no
C27 . C28 . C23 . 120.40(13) yes
C27 . C28 . H281 . 120.3 no
C23 . C28 . H281 . 119.3 no
P16 . C29 . C30 . 125.42(10) yes
P16 . C29 . C34 . 116.58(9) yes
C30 . C29 . C34 . 117.77(12) yes
C29 . C30 . C31 . 119.85(12) yes
C29 . C30 . H301 . 120.5 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 120.65(12) yes
C30 . C31 . H311 . 118.4 no
C32 . C31 . H311 . 121.0 no
C31 . C32 . C33 . 121.02(12) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 118.6 no
C32 . C33 . C34 . 116.87(12) yes
C32 . C33 . C38 . 125.67(12) yes
C34 . C33 . C38 . 117.45(11) yes
C33 . C34 . C29 . 123.67(12) yes
C33 . C34 . O35 . 119.92(11) yes
C29 . C34 . O35 . 116.41(11) yes
C34 . O35 . C36 . 114.38(9) yes
O35 . C36 . C37 . 119.30(11) yes
O35 . C36 . C44 . 116.64(11) yes
C37 . C36 . C44 . 124.02(12) yes
C36 . C37 . C38 . 118.09(12) yes
C36 . C37 . C41 . 117.40(12) yes
C38 . C37 . C41 . 124.50(12) yes
C37 . C38 . C33 . 106.75(11) yes
C37 . C38 . C39 . 107.23(11) yes
C33 . C38 . C39 . 109.00(12) yes
C37 . C38 . C40 . 111.96(12) yes
C33 . C38 . C40 . 111.90(12) yes
C39 . C38 . C40 . 109.83(12) yes
C38 . C39 . H392 . 109.3 no
C38 . C39 . H391 . 110.7 no
H392 . C39 . H391 . 110.8 no
C38 . C39 . H393 . 108.9 no
H392 . C39 . H393 . 107.4 no
H391 . C39 . H393 . 109.8 no
C38 . C40 . H403 . 109.0 no
C38 . C40 . H401 . 110.4 no
H403 . C40 . H401 . 106.9 no
C38 . C40 . H402 . 111.4 no
H403 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.7 no
C37 . C41 . C42 . 120.42(12) yes
C37 . C41 . H411 . 121.1 no
C42 . C41 . H411 . 118.5 no
C41 . C42 . C43 . 120.66(12) yes
C41 . C42 . H421 . 120.5 no
C43 . C42 . H421 . 118.9 no
C42 . C43 . C44 . 120.88(12) yes
C42 . C43 . H431 . 119.3 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C36 . 116.59(12) yes
C43 . C44 . P45 . 123.62(10) yes
C36 . C44 . P45 . 118.93(10) yes
C44 . P45 . Cu1 . 107.01(4) yes
C44 . P45 . C46 . 106.14(6) yes
Cu1 . P45 . C46 . 118.85(4) yes
C44 . P45 . C52 . 102.66(6) yes
Cu1 . P45 . C52 . 117.47(5) yes
C46 . P45 . C52 . 103.09(6) yes
P45 . C46 . C47 . 116.12(10) yes
P45 . C46 . C51 . 123.78(10) yes
C47 . C46 . C51 . 119.89(12) yes
C46 . C47 . C48 . 120.15(13) yes
C46 . C47 . H471 . 120.9 no
C48 . C47 . H471 . 118.9 no
C47 . C48 . C49 . 119.94(13) yes
C47 . C48 . H481 . 119.4 no
C49 . C48 . H481 . 120.7 no
C48 . C49 . C50 . 120.01(13) yes
C48 . C49 . H491 . 119.5 no
C50 . C49 . H491 . 120.5 no
C49 . C50 . C51 . 120.44(13) yes
C49 . C50 . H501 . 121.3 no
C51 . C50 . H501 . 118.3 no
C50 . C51 . C46 . 119.56(13) yes
C50 . C51 . H511 . 119.0 no
C46 . C51 . H511 . 121.4 no
P45 . C52 . C53 . 118.24(10) yes
P45 . C52 . C57 . 122.20(10) yes
C53 . C52 . C57 . 119.53(12) yes
C52 . C53 . C54 . 119.96(14) yes
C52 . C53 . H531 . 118.9 no
C54 . C53 . H531 . 121.1 no
C53 . C54 . C55 . 120.09(15) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C56 . 120.46(13) yes
C54 . C55 . H551 . 118.5 no
C56 . C55 . H551 . 121.0 no
C55 . C56 . C57 . 119.66(14) yes
C55 . C56 . H561 . 118.8 no
C57 . C56 . H561 . 121.5 no
C52 . C57 . C56 . 120.21(14) yes
C52 . C57 . H571 . 120.6 no
C56 . C57 . H571 . 119.1 no
F59 . P58 . F60 . 179.26(7) yes
F59 . P58 . F61 . 89.81(6) yes
F60 . P58 . F61 . 90.92(7) yes
F59 . P58 . F62 . 89.54(5) yes
F60 . P58 . F62 . 90.37(6) yes
F61 . P58 . F62 . 90.62(5) yes
F59 . P58 . F63 . 89.22(6) yes
F60 . P58 . F63 . 90.04(7) yes
F61 . P58 . F63 . 179.01(6) yes
F62 . P58 . F63 . 89.58(6) yes
F59 . P58 . F64 . 89.66(6) yes
F60 . P58 . F64 . 90.43(6) yes
F61 . P58 . F64 . 89.55(5) yes
F62 . P58 . F64 . 179.18(6) yes
F63 . P58 . F64 . 90.23(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C43 . H431 . C57 . 129.08(4) 0.939 2.568 3.243(2) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 11/04/18 at 13:28:29
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  53,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 11/04/18 at 13:28:29
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1978441'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             18-04-06
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'SK149_123K_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.3597(8)
_cell_length_b                   16.6878(11)
_cell_length_c                   21.4238(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.561(2)
_cell_angle_gamma                90
_cell_volume                     4357.4(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
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_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'


_cell_formula_units_Z            4

# Given Formula = C50 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.46 Fooo =   1976.00 Mu =     23.20 M =    959.37
# Found Formula = C50 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.46 FOOO =   1976.00 Mu =     23.20 M =    959.37

_chemical_formula_sum            'C50 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C50 H44 Cu1 F6 N2 O1 P3'
_chemical_compound_source        'Sarah Keller'
_chemical_formula_weight         959.37


_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      4
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.300
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_max          0.600

_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    2.320

# Sheldrick geometric approximatio 0.31 0.50 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.50
_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      123
_diffrn_reflns_number            55483
_reflns_number_total             7969
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7969 
# Theoretical number of reflections is about 16246 


_diffrn_reflns_theta_min         3.375
_diffrn_reflns_theta_max         69.112
_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.20
_refine_diff_density_max         1.81


# 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_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     0
_refine_ls_number_parameters     568
_oxford_refine_ls_R_factor_ref   0.0479
_refine_ls_wR_factor_ref         0.0476
_refine_ls_goodness_of_fit_ref   1.0970
_refine_ls_shift/su_max          0.0017168
_refine_ls_shift/su_mean         0.0000533


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7934
_refine_ls_R_factor_all          0.0480
_refine_ls_wR_factor_all         0.0477

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7917
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_gt          0.0476

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


_refine_ls_structure_factor_coef F
_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: 
 0.199 0.180 0.673E-01 
;

# 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 0.76492(3) 0.698735(18) 0.529883(15) 0.0264 1.0000 Uani . . . . . .
N2 N 0.70196(15) 0.64370(11) 0.44531(8) 0.0274 1.0000 Uani . . . . . .
C3 C 0.67172(19) 0.67862(14) 0.38988(11) 0.0331 1.0000 Uani . . . . . .
C4 C 0.6266(2) 0.63784(16) 0.33502(11) 0.0377 1.0000 Uani . . . . . .
C5 C 0.6116(2) 0.55618(16) 0.33921(11) 0.0384 1.0000 Uani . . . . . .
C6 C 0.6420(2) 0.51893(15) 0.39631(11) 0.0358 1.0000 Uani . . . . . .
C7 C 0.68788(18) 0.56361(13) 0.44905(10) 0.0282 1.0000 Uani . . . . . .
C8 C 0.73251(19) 0.52555(14) 0.50989(11) 0.0311 1.0000 Uani . . . . . .
C9 C 0.6886(2) 0.45413(14) 0.52845(12) 0.0401 1.0000 Uani . . . . . .
C10 C 0.7374(3) 0.41927(15) 0.58431(12) 0.0468 1.0000 Uani . . . . . .
C11 C 0.8312(2) 0.45325(15) 0.61754(12) 0.0416 1.0000 Uani . . . . . .
C12 C 0.87375(19) 0.52430(14) 0.59599(10) 0.0317 1.0000 Uani . . . . . .
N13 N 0.82077(15) 0.56164(11) 0.54437(9) 0.0301 1.0000 Uani . . . . . .
C14 C 0.9830(2) 0.55655(16) 0.62919(12) 0.0395 1.0000 Uani . . . . . .
C15 C 1.0238(2) 0.6253(2) 0.59270(18) 0.0644 1.0000 Uani . . . . . .
C16 C 0.9726(3) 0.5835(2) 0.69631(15) 0.0673 1.0000 Uani . . . . . .
C17 C 1.0695(2) 0.4896(2) 0.63440(16) 0.0580 1.0000 Uani . . . . . .
P18 P 0.65734(4) 0.71984(3) 0.60626(2) 0.0224 1.0000 Uani . . . . . .
C19 C 0.67307(16) 0.65465(13) 0.67581(10) 0.0260 1.0000 Uani . . . . . .
C20 C 0.64603(19) 0.57421(14) 0.66633(12) 0.0348 1.0000 Uani . . . . . .
C21 C 0.6550(2) 0.52203(16) 0.71772(13) 0.0436 1.0000 Uani . . . . . .
C22 C 0.6908(2) 0.54981(16) 0.77793(12) 0.0433 1.0000 Uani . . . . . .
C23 C 0.7196(2) 0.62947(17) 0.78780(12) 0.0427 1.0000 Uani . . . . . .
C24 C 0.7111(2) 0.68193(15) 0.73703(11) 0.0342 1.0000 Uani . . . . . .
C25 C 0.50903(17) 0.71864(12) 0.57913(10) 0.0235 1.0000 Uani . . . . . .
C26 C 0.46915(17) 0.73955(12) 0.51661(10) 0.0251 1.0000 Uani . . . . . .
C27 C 0.35706(18) 0.74806(12) 0.49606(10) 0.0288 1.0000 Uani . . . . . .
C28 C 0.28435(18) 0.73465(13) 0.53765(11) 0.0313 1.0000 Uani . . . . . .
C29 C 0.32303(18) 0.71286(14) 0.59947(11) 0.0321 1.0000 Uani . . . . . .
C30 C 0.43512(18) 0.70487(13) 0.62058(10) 0.0276 1.0000 Uani . . . . . .
C31 C 0.67699(18) 0.81995(13) 0.64153(9) 0.0261 1.0000 Uani . . . . . .
C32 C 0.59164(19) 0.87295(13) 0.64692(10) 0.0304 1.0000 Uani . . . . . .
C33 C 0.6127(2) 0.94875(14) 0.67256(10) 0.0354 1.0000 Uani . . . . . .
C34 C 0.7201(2) 0.97223(14) 0.69449(11) 0.0373 1.0000 Uani . . . . . .
C35 C 0.8059(2) 0.92080(14) 0.69046(10) 0.0341 1.0000 Uani . . . . . .
C36 C 0.78394(18) 0.84567(13) 0.66359(9) 0.0276 1.0000 Uani . . . . . .
O37 O 0.86691(12) 0.79066(9) 0.65958(7) 0.0284 1.0000 Uani . . . . . .
C38 C 0.96497(18) 0.82247(13) 0.64587(10) 0.0275 1.0000 Uani . . . . . .
C39 C 1.0526(2) 0.83123(15) 0.69490(11) 0.0346 1.0000 Uani . . . . . .
C40 C 1.15103(19) 0.86160(15) 0.68225(11) 0.0349 1.0000 Uani . . . . . .
C41 C 1.16052(18) 0.88264(13) 0.62100(11) 0.0306 1.0000 Uani . . . . . .
C42 C 1.07397(17) 0.87123(12) 0.57201(10) 0.0253 1.0000 Uani . . . . . .
C43 C 0.97355(16) 0.84016(12) 0.58329(9) 0.0225 1.0000 Uani . . . . . .
P44 P 0.86186(4) 0.81255(3) 0.51904(2) 0.0200 1.0000 Uani . . . . . .
C45 C 0.77213(16) 0.90026(12) 0.50814(9) 0.0219 1.0000 Uani . . . . . .
C46 C 0.67251(17) 0.89291(13) 0.46721(10) 0.0270 1.0000 Uani . . . . . .
C47 C 0.60378(18) 0.95874(15) 0.45390(11) 0.0328 1.0000 Uani . . . . . .
C48 C 0.63315(19) 1.03176(14) 0.48222(11) 0.0341 1.0000 Uani . . . . . .
C49 C 0.73085(19) 1.03904(13) 0.52398(11) 0.0317 1.0000 Uani . . . . . .
C50 C 0.80111(18) 0.97400(12) 0.53658(10) 0.0261 1.0000 Uani . . . . . .
C51 C 0.93061(16) 0.81891(12) 0.44975(9) 0.0226 1.0000 Uani . . . . . .
C52 C 0.9786(2) 0.74991(14) 0.43046(11) 0.0347 1.0000 Uani . . . . . .
C53 C 1.0388(2) 0.75370(17) 0.38146(13) 0.0465 1.0000 Uani . . . . . .
C54 C 1.0486(2) 0.82398(17) 0.34986(11) 0.0384 1.0000 Uani . . . . . .
C55 C 0.99872(18) 0.89249(15) 0.36769(10) 0.0322 1.0000 Uani . . . . . .
C56 C 0.94061(18) 0.89024(13) 0.41774(10) 0.0282 1.0000 Uani . . . . . .
P57 P 1.35698(5) 0.71351(4) 0.80265(3) 0.0402 1.0000 Uani . . . . . .
F58 F 1.39454(14) 0.77631(11) 0.75429(7) 0.0560 1.0000 Uani . . . . . .
F59 F 1.31738(14) 0.65232(10) 0.85165(7) 0.0529 1.0000 Uani . . . . . .
F60 F 1.4418(2) 0.65037(19) 0.78627(13) 0.1232 1.0000 Uani . . . . . .
F61 F 1.44100(19) 0.7515(2) 0.85874(9) 0.1179 1.0000 Uani . . . . . .
F62 F 1.26602(17) 0.77562(10) 0.81782(8) 0.0612 1.0000 Uani . . . . . .
F63 F 1.26711(17) 0.67849(10) 0.74749(7) 0.0599 1.0000 Uani . . . . . .
H31 H 0.6823 0.7348 0.3871 0.0417 1.0000 Uiso R . . . . .
H41 H 0.6069 0.6665 0.2960 0.0487 1.0000 Uiso R . . . . .
H51 H 0.5803 0.5270 0.3025 0.0483 1.0000 Uiso R . . . . .
H61 H 0.6335 0.4624 0.3995 0.0456 1.0000 Uiso R . . . . .
H91 H 0.6237 0.4318 0.5030 0.0514 1.0000 Uiso R . . . . .
H101 H 0.7070 0.3727 0.5991 0.0584 1.0000 Uiso R . . . . .
H111 H 0.8682 0.4290 0.6557 0.0524 1.0000 Uiso R . . . . .
H152 H 1.0923 0.6452 0.6163 0.1037 1.0000 Uiso R . . . . .
H153 H 0.9683 0.6661 0.5885 0.1041 1.0000 Uiso R . . . . .
H151 H 1.0358 0.6044 0.5507 0.1048 1.0000 Uiso R . . . . .
H161 H 1.0459 0.5995 0.7173 0.1060 1.0000 Uiso R . . . . .
H162 H 0.9225 0.6293 0.6917 0.1058 1.0000 Uiso R . . . . .
H163 H 0.9450 0.5386 0.7191 0.1063 1.0000 Uiso R . . . . .
H172 H 1.1388 0.5116 0.6555 0.0927 1.0000 Uiso R . . . . .
H173 H 1.0468 0.4457 0.6597 0.0931 1.0000 Uiso R . . . . .
H171 H 1.0766 0.4711 0.5913 0.0933 1.0000 Uiso R . . . . .
H201 H 0.6224 0.5551 0.6250 0.0440 1.0000 Uiso R . . . . .
H211 H 0.6372 0.4681 0.7113 0.0541 1.0000 Uiso R . . . . .
H221 H 0.6955 0.5150 0.8125 0.0526 1.0000 Uiso R . . . . .
H231 H 0.7443 0.6485 0.8291 0.0527 1.0000 Uiso R . . . . .
H241 H 0.7308 0.7364 0.7445 0.0435 1.0000 Uiso R . . . . .
H261 H 0.5183 0.7483 0.4880 0.0324 1.0000 Uiso R . . . . .
H271 H 0.3302 0.7632 0.4537 0.0357 1.0000 Uiso R . . . . .
H281 H 0.2078 0.7399 0.5230 0.0402 1.0000 Uiso R . . . . .
H291 H 0.2725 0.7032 0.6280 0.0412 1.0000 Uiso R . . . . .
H301 H 0.4608 0.6904 0.6629 0.0348 1.0000 Uiso R . . . . .
H321 H 0.5179 0.8578 0.6329 0.0383 1.0000 Uiso R . . . . .
H331 H 0.5536 0.9843 0.6754 0.0442 1.0000 Uiso R . . . . .
H341 H 0.7351 1.0234 0.7122 0.0467 1.0000 Uiso R . . . . .
H351 H 0.8793 0.9365 0.7057 0.0433 1.0000 Uiso R . . . . .
H391 H 1.0439 0.8167 0.7365 0.0434 1.0000 Uiso R . . . . .
H401 H 1.2101 0.8673 0.7156 0.0422 1.0000 Uiso R . . . . .
H411 H 1.2264 0.9044 0.6123 0.0381 1.0000 Uiso R . . . . .
H421 H 1.0827 0.8843 0.5300 0.0308 1.0000 Uiso R . . . . .
H461 H 0.6522 0.8426 0.4483 0.0339 1.0000 Uiso R . . . . .
H471 H 0.5359 0.9536 0.4255 0.0415 1.0000 Uiso R . . . . .
H481 H 0.5873 1.0764 0.4740 0.0423 1.0000 Uiso R . . . . .
H491 H 0.7500 1.0886 0.5448 0.0401 1.0000 Uiso R . . . . .
H501 H 0.8681 0.9793 0.5644 0.0334 1.0000 Uiso R . . . . .
H521 H 0.9696 0.7004 0.4511 0.0442 1.0000 Uiso R . . . . .
H531 H 1.0729 0.7067 0.3693 0.0565 1.0000 Uiso R . . . . .
H541 H 1.0883 0.8254 0.3163 0.0480 1.0000 Uiso R . . . . .
H551 H 1.0042 0.9410 0.3455 0.0412 1.0000 Uiso R . . . . .
H561 H 0.9073 0.9376 0.4308 0.0351 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06585(8)
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 . N2 . 2.0648(18) yes
Cu1 . N13 . 2.3949(19) yes
Cu1 . P18 . 2.3004(6) yes
Cu1 . P44 . 2.2780(6) yes
N2 . C3 . 1.320(3) yes
N2 . C7 . 1.352(3) yes
C3 . C4 . 1.392(3) yes
C3 . H31 . 0.951 no
C4 . C5 . 1.380(4) yes
C4 . H41 . 0.959 no
C5 . C6 . 1.368(4) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.393(3) yes
C6 . H61 . 0.952 no
C7 . C8 . 1.472(3) yes
C8 . C9 . 1.395(3) yes
C8 . N13 . 1.353(3) yes
C9 . C10 . 1.377(4) yes
C9 . H91 . 0.966 no
C10 . C11 . 1.377(4) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.406(3) yes
C11 . H111 . 0.958 no
C12 . N13 . 1.341(3) yes
C12 . C14 . 1.517(3) yes
C14 . C15 . 1.521(4) yes
C14 . C16 . 1.532(4) yes
C14 . C17 . 1.538(4) yes
C15 . H152 . 0.970 no
C15 . H153 . 0.961 no
C15 . H151 . 0.998 no
C16 . H161 . 0.979 no
C16 . H162 . 0.978 no
C16 . H163 . 0.985 no
C17 . H172 . 0.971 no
C17 . H173 . 0.980 no
C17 . H171 . 0.990 no
P18 . C19 . 1.829(2) yes
P18 . C25 . 1.829(2) yes
P18 . C31 . 1.833(2) yes
C19 . C20 . 1.390(3) yes
C19 . C24 . 1.394(3) yes
C20 . C21 . 1.394(3) yes
C20 . H201 . 0.941 no
C21 . C22 . 1.373(4) yes
C21 . H211 . 0.931 no
C22 . C23 . 1.383(4) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.387(3) yes
C23 . H231 . 0.942 no
C24 . H241 . 0.947 no
C25 . C26 . 1.393(3) yes
C25 . C30 . 1.395(3) yes
C26 . C27 . 1.390(3) yes
C26 . H261 . 0.943 no
C27 . C28 . 1.385(3) yes
C27 . H271 . 0.947 no
C28 . C29 . 1.380(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.390(3) yes
C29 . H291 . 0.956 no
C30 . H301 . 0.942 no
C31 . C32 . 1.396(3) yes
C31 . C36 . 1.396(3) yes
C32 . C33 . 1.386(3) yes
C32 . H321 . 0.946 no
C33 . C34 . 1.389(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.378(4) yes
C34 . H341 . 0.940 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 0.948 no
C36 . O37 . 1.390(3) yes
O37 . C38 . 1.398(3) yes
C38 . C39 . 1.385(3) yes
C38 . C43 . 1.394(3) yes
C39 . C40 . 1.386(3) yes
C39 . H391 . 0.946 no
C40 . C41 . 1.382(3) yes
C40 . H401 . 0.938 no
C41 . C42 . 1.382(3) yes
C41 . H411 . 0.939 no
C42 . C43 . 1.403(3) yes
C42 . H421 . 0.950 no
C43 . P44 . 1.839(2) yes
P44 . C45 . 1.828(2) yes
P44 . C51 . 1.832(2) yes
C45 . C46 . 1.393(3) yes
C45 . C50 . 1.393(3) yes
C46 . C47 . 1.389(3) yes
C46 . H461 . 0.948 no
C47 . C48 . 1.383(4) yes
C47 . H471 . 0.954 no
C48 . C49 . 1.384(3) yes
C48 . H481 . 0.935 no
C49 . C50 . 1.388(3) yes
C49 . H491 . 0.951 no
C50 . H501 . 0.940 no
C51 . C52 . 1.389(3) yes
C51 . C56 . 1.390(3) yes
C52 . C53 . 1.385(3) yes
C52 . H521 . 0.953 no
C53 . C54 . 1.370(4) yes
C53 . H531 . 0.947 no
C54 . C55 . 1.382(4) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.387(3) yes
C55 . H551 . 0.947 no
C56 . H561 . 0.954 no
P57 . F58 . 1.5960(16) yes
P57 . F59 . 1.5985(16) yes
P57 . F60 . 1.567(2) yes
P57 . F61 . 1.584(2) yes
P57 . F62 . 1.6018(19) yes
P57 . F63 . 1.5924(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
N2 . Cu1 . N13 . 75.36(7) yes
N2 . Cu1 . P18 . 120.94(5) yes
N13 . Cu1 . P18 . 104.02(5) yes
N2 . Cu1 . P44 . 114.16(5) yes
N13 . Cu1 . P44 . 131.64(5) yes
P18 . Cu1 . P44 . 108.71(2) yes
Cu1 . N2 . C3 . 127.03(16) yes
Cu1 . N2 . C7 . 114.91(14) yes
C3 . N2 . C7 . 118.02(19) yes
N2 . C3 . C4 . 123.9(2) yes
N2 . C3 . H31 . 118.1 no
C4 . C3 . H31 . 118.0 no
C3 . C4 . C5 . 117.8(2) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 122.2 no
C4 . C5 . C6 . 119.1(2) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 121.3 no
C5 . C6 . C7 . 119.8(2) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . N2 . 121.3(2) yes
C6 . C7 . C8 . 121.9(2) yes
N2 . C7 . C8 . 116.48(19) yes
C7 . C8 . C9 . 121.0(2) yes
C7 . C8 . N13 . 116.16(19) yes
C9 . C8 . N13 . 122.8(2) yes
C8 . C9 . C10 . 118.2(2) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 122.0 no
C9 . C10 . C11 . 119.0(2) yes
C9 . C10 . H101 . 119.9 no
C11 . C10 . H101 . 121.0 no
C10 . C11 . C12 . 120.4(2) yes
C10 . C11 . H111 . 120.6 no
C12 . C11 . H111 . 119.0 no
C11 . C12 . N13 . 120.3(2) yes
C11 . C12 . C14 . 119.9(2) yes
N13 . C12 . C14 . 119.8(2) yes
Cu1 . N13 . C8 . 99.54(14) yes
Cu1 . N13 . C12 . 129.89(15) yes
C8 . N13 . C12 . 118.8(2) yes
C12 . C14 . C15 . 111.9(2) yes
C12 . C14 . C16 . 109.7(2) yes
C15 . C14 . C16 . 110.3(3) yes
C12 . C14 . C17 . 109.3(2) yes
C15 . C14 . C17 . 107.4(2) yes
C16 . C14 . C17 . 108.1(2) yes
C14 . C15 . H152 . 109.0 no
C14 . C15 . H153 . 106.9 no
H152 . C15 . H153 . 110.7 no
C14 . C15 . H151 . 108.2 no
H152 . C15 . H151 . 110.0 no
H153 . C15 . H151 . 111.9 no
C14 . C16 . H161 . 107.2 no
C14 . C16 . H162 . 106.6 no
H161 . C16 . H162 . 110.9 no
C14 . C16 . H163 . 109.3 no
H161 . C16 . H163 . 110.6 no
H162 . C16 . H163 . 112.2 no
C14 . C17 . H172 . 107.9 no
C14 . C17 . H173 . 108.9 no
H172 . C17 . H173 . 109.6 no
C14 . C17 . H171 . 109.1 no
H172 . C17 . H171 . 110.2 no
H173 . C17 . H171 . 111.2 no
Cu1 . P18 . C19 . 119.52(7) yes
Cu1 . P18 . C25 . 116.07(7) yes
C19 . P18 . C25 . 102.57(9) yes
Cu1 . P18 . C31 . 112.34(7) yes
C19 . P18 . C31 . 102.55(10) yes
C25 . P18 . C31 . 101.43(10) yes
P18 . C19 . C20 . 117.70(17) yes
P18 . C19 . C24 . 123.08(17) yes
C20 . C19 . C24 . 119.2(2) yes
C19 . C20 . C21 . 120.2(2) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.1(3) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.2(2) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 119.6 no
C19 . C24 . C23 . 120.1(2) yes
C19 . C24 . H241 . 120.6 no
C23 . C24 . H241 . 119.3 no
P18 . C25 . C26 . 118.61(16) yes
P18 . C25 . C30 . 121.83(16) yes
C26 . C25 . C30 . 119.27(19) yes
C25 . C26 . C27 . 120.4(2) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 119.9(2) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 120.1(2) yes
C27 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 120.6 no
C28 . C29 . C30 . 120.3(2) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.8 no
C25 . C30 . C29 . 120.0(2) yes
C25 . C30 . H301 . 120.3 no
C29 . C30 . H301 . 119.7 no
P18 . C31 . C32 . 124.15(17) yes
P18 . C31 . C36 . 118.24(17) yes
C32 . C31 . C36 . 117.6(2) yes
C31 . C32 . C33 . 121.1(2) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 118.5 no
C32 . C33 . C34 . 119.8(2) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 120.4(2) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 119.2 no
C34 . C35 . C36 . 119.3(2) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 120.2 no
C31 . C36 . C35 . 121.8(2) yes
C31 . C36 . O37 . 116.30(19) yes
C35 . C36 . O37 . 121.8(2) yes
C36 . O37 . C38 . 115.88(16) yes
O37 . C38 . C39 . 118.45(19) yes
O37 . C38 . C43 . 119.31(18) yes
C39 . C38 . C43 . 122.1(2) yes
C38 . C39 . C40 . 119.4(2) yes
C38 . C39 . H391 . 119.3 no
C40 . C39 . H391 . 121.2 no
C39 . C40 . C41 . 119.6(2) yes
C39 . C40 . H401 . 119.1 no
C41 . C40 . H401 . 121.3 no
C40 . C41 . C42 . 120.6(2) yes
C40 . C41 . H411 . 120.0 no
C42 . C41 . H411 . 119.4 no
C41 . C42 . C43 . 121.0(2) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.4 no
C42 . C43 . C38 . 117.06(19) yes
C42 . C43 . P44 . 122.63(16) yes
C38 . C43 . P44 . 119.96(15) yes
C43 . P44 . Cu1 . 118.34(7) yes
C43 . P44 . C45 . 105.02(9) yes
Cu1 . P44 . C45 . 111.25(7) yes
C43 . P44 . C51 . 101.57(9) yes
Cu1 . P44 . C51 . 116.97(7) yes
C45 . P44 . C51 . 101.73(9) yes
P44 . C45 . C46 . 117.64(16) yes
P44 . C45 . C50 . 123.02(16) yes
C46 . C45 . C50 . 119.28(19) yes
C45 . C46 . C47 . 120.4(2) yes
C45 . C46 . H461 . 119.4 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 120.0(2) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 119.9(2) yes
C47 . C48 . H481 . 120.9 no
C49 . C48 . H481 . 119.2 no
C48 . C49 . C50 . 120.5(2) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 119.4 no
C45 . C50 . C49 . 119.9(2) yes
C45 . C50 . H501 . 119.7 no
C49 . C50 . H501 . 120.4 no
P44 . C51 . C52 . 118.13(16) yes
P44 . C51 . C56 . 122.73(16) yes
C52 . C51 . C56 . 119.08(19) yes
C51 . C52 . C53 . 119.8(2) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 120.7 no
C52 . C53 . C54 . 121.1(2) yes
C52 . C53 . H531 . 119.4 no
C54 . C53 . H531 . 119.5 no
C53 . C54 . C55 . 119.4(2) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 120.4 no
C54 . C55 . C56 . 120.2(2) yes
C54 . C55 . H551 . 119.7 no
C56 . C55 . H551 . 120.1 no
C51 . C56 . C55 . 120.3(2) yes
C51 . C56 . H561 . 119.2 no
C55 . C56 . H561 . 120.5 no
F58 . P57 . F59 . 178.54(11) yes
F58 . P57 . F60 . 91.06(12) yes
F59 . P57 . F60 . 90.40(11) yes
F58 . P57 . F61 . 90.28(10) yes
F59 . P57 . F61 . 89.49(10) yes
F60 . P57 . F61 . 93.45(19) yes
F58 . P57 . F62 . 89.79(10) yes
F59 . P57 . F62 . 88.76(9) yes
F60 . P57 . F62 . 177.50(16) yes
F61 . P57 . F62 . 88.90(15) yes
F58 . P57 . F63 . 90.09(9) yes
F59 . P57 . F63 . 90.06(9) yes
F60 . P57 . F63 . 89.85(16) yes
F61 . P57 . F63 . 176.67(15) yes
F62 . P57 . F63 . 87.79(11) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/04/18 at 15:43:00
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 153,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 173,X'S) H   ( 171,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/04/18 at 15:43:00
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK154_123K
_database_code_depnum_ccdc_archive 'CCDC 1978437'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2017-04-03
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'SK154_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.500 404 80 ' '
2 0.271 0.125 0.969 7 0 ' '
3 0.500 0.000 0.000 11 0 ' '
4 0.729 0.875 0.031 7 0 ' '
_platon_squeeze_details          
;
This equates to 40 e-/formula which corresponds to 1 DCM molecule
ALL the formulae and numbers have been modified to keep account for this result.
;



# start Validation Reply Form
_vrf_CHEMW03_SK154_123K          
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight          1040.27
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   50.00  600.55
           H         1.01   40.00   40.32
           N        14.01    2.00   28.01
           O        16.00    1.00   16.00
           F        19.00    6.00  113.99
           P        30.97    3.00   92.92
           Cu       63.55    1.00   63.55
           Cl       35.45    0.00    0.00
           Calculated formula weight              955.34  

RESPONSE: SQUEEZE procedure has been used to treat the solvent region. 
1 DCM molecule has been added to all the formulae and numbers
;
#end of refcif 
_cell_length_a                   10.1640(8)
_cell_length_b                   13.9335(11)
_cell_length_c                   18.7219(14)
_cell_angle_alpha                102.552(2)
_cell_angle_beta                 97.085(2)
_cell_angle_gamma                107.584(2)
_cell_volume                     2415.7(3)

_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'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C51 H42 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.43 Fooo =   1064.00 Mu =     31.33 M =   1040.27
# Found Formula = C50 H40 Cu1 F6 N2 O1 P3 
# Dc =      1.31 FOOO =    980.00 Mu =     20.92 M =    955.33

_chemical_formula_sum            'C51 H42 Cl2 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         '[C50 H40 Cu1 N2 O1 P2][PF6].(CH2Cl2)'
_chemical_formula_weight         1040.27


_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.090
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    3.133

# Sheldrick geometric approximatio 0.76 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           '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            32433
_reflns_number_total             8856
_diffrn_reflns_av_R_equivalents  0.026
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8856 
# Theoretical number of reflections is about 18406 


_diffrn_reflns_theta_min         3.455
_diffrn_reflns_theta_max         70.228
_diffrn_measured_fraction_theta_max 0.961

_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_full 0.965


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -16
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_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         -0.37
_refine_diff_density_max         0.43


# 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_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     0
_refine_ls_number_parameters     568
_oxford_refine_ls_R_factor_ref   0.0343
_refine_ls_wR_factor_ref         0.0808
_refine_ls_goodness_of_fit_ref   0.9218
_refine_ls_shift/su_max          0.0010450
_refine_ls_shift/su_mean         0.0000532


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8820
_refine_ls_R_factor_all          0.0344
_refine_ls_wR_factor_all         0.0808

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8704
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_gt          0.0808

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.11 6.09 2.79 0.714 
;

# 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 0.86209(2) 0.381458(17) 0.201934(12) 0.0155 1.0000 Uani . . . . . .
P2 P 0.93381(4) 0.43102(3) 0.32693(2) 0.0165 1.0000 Uani . . . . . .
C3 C 0.98757(17) 0.33526(12) 0.36453(9) 0.0193 1.0000 Uani . . . . . .
C4 C 0.93035(18) 0.29518(13) 0.42001(9) 0.0227 1.0000 Uani . . . . . .
C5 C 0.9707(2) 0.21798(14) 0.44319(11) 0.0301 1.0000 Uani . . . . . .
C6 C 1.0673(2) 0.18040(14) 0.41111(11) 0.0320 1.0000 Uani . . . . . .
C7 C 1.1255(2) 0.22015(14) 0.35622(11) 0.0298 1.0000 Uani . . . . . .
C8 C 1.08576(18) 0.29726(14) 0.33277(10) 0.0246 1.0000 Uani . . . . . .
C9 C 1.08078(17) 0.55317(13) 0.36887(9) 0.0187 1.0000 Uani . . . . . .
C10 C 1.19916(17) 0.55999(13) 0.41923(9) 0.0210 1.0000 Uani . . . . . .
C11 C 1.31074(18) 0.65401(14) 0.44662(10) 0.0255 1.0000 Uani . . . . . .
C12 C 1.3056(2) 0.74159(15) 0.42467(11) 0.0295 1.0000 Uani . . . . . .
C13 C 1.1880(2) 0.73583(15) 0.37533(11) 0.0318 1.0000 Uani . . . . . .
C14 C 1.0769(2) 0.64238(14) 0.34730(10) 0.0260 1.0000 Uani . . . . . .
C15 C 0.78870(17) 0.45010(13) 0.37049(9) 0.0198 1.0000 Uani . . . . . .
C16 C 0.65800(18) 0.37052(13) 0.34643(9) 0.0199 1.0000 Uani . . . . . .
O1 O 0.65953(12) 0.27637(9) 0.30289(6) 0.0211 1.0000 Uani . . . . . .
C18 C 0.53822(17) 0.20964(13) 0.25117(10) 0.0215 1.0000 Uani . . . . . .
C19 C 0.51079(17) 0.22543(13) 0.18045(10) 0.0202 1.0000 Uani . . . . . .
P1 P 0.62788(4) 0.34102(3) 0.15988(2) 0.0162 1.0000 Uani . . . . . .
C21 C 0.54874(17) 0.43973(13) 0.19342(9) 0.0182 1.0000 Uani . . . . . .
C22 C 0.40516(18) 0.41445(14) 0.19518(9) 0.0227 1.0000 Uani . . . . . .
C23 C 0.35199(19) 0.49162(15) 0.22509(10) 0.0260 1.0000 Uani . . . . . .
C24 C 0.4404(2) 0.59478(15) 0.25249(10) 0.0274 1.0000 Uani . . . . . .
C25 C 0.5820(2) 0.62095(14) 0.25008(11) 0.0296 1.0000 Uani . . . . . .
C26 C 0.63632(18) 0.54358(13) 0.22091(10) 0.0229 1.0000 Uani . . . . . .
C27 C 0.58016(16) 0.30777(13) 0.05767(9) 0.0189 1.0000 Uani . . . . . .
C28 C 0.51057(17) 0.35960(14) 0.01939(10) 0.0222 1.0000 Uani . . . . . .
C29 C 0.47744(18) 0.32993(15) -0.05845(10) 0.0271 1.0000 Uani . . . . . .
C30 C 0.51212(19) 0.24822(15) -0.09839(10) 0.0278 1.0000 Uani . . . . . .
C31 C 0.58347(19) 0.19733(14) -0.06086(10) 0.0269 1.0000 Uani . . . . . .
C32 C 0.61867(18) 0.22737(13) 0.01661(10) 0.0235 1.0000 Uani . . . . . .
C33 C 0.39401(18) 0.15175(14) 0.12855(11) 0.0253 1.0000 Uani . . . . . .
C34 C 0.30874(19) 0.06584(14) 0.14720(12) 0.0305 1.0000 Uani . . . . . .
C35 C 0.3384(2) 0.05206(15) 0.21776(12) 0.0331 1.0000 Uani . . . . . .
C36 C 0.45430(19) 0.12429(15) 0.27006(11) 0.0286 1.0000 Uani . . . . . .
C37 C 0.53608(19) 0.38383(15) 0.36574(10) 0.0255 1.0000 Uani . . . . . .
C38 C 0.5451(2) 0.47991(16) 0.41054(10) 0.0298 1.0000 Uani . . . . . .
C39 C 0.6733(2) 0.55999(16) 0.43669(10) 0.0292 1.0000 Uani . . . . . .
C40 C 0.79486(19) 0.54511(14) 0.41678(9) 0.0247 1.0000 Uani . . . . . .
N2 N 0.93354(13) 0.26813(10) 0.14279(7) 0.0166 1.0000 Uani . . . . . .
C42 C 0.91059(17) 0.16930(13) 0.14393(9) 0.0202 1.0000 Uani . . . . . .
C43 C 0.81919(19) 0.12480(13) 0.19410(10) 0.0240 1.0000 Uani . . . . . .
C44 C 0.6860(2) 0.03436(14) 0.14944(12) 0.0318 1.0000 Uani . . . . . .
C45 C 0.96813(19) 0.10494(13) 0.09753(10) 0.0258 1.0000 Uani . . . . . .
C46 C 1.04572(19) 0.14254(14) 0.04894(10) 0.0256 1.0000 Uani . . . . . .
C47 C 1.07190(17) 0.24673(13) 0.04641(9) 0.0202 1.0000 Uani . . . . . .
C48 C 1.01482(16) 0.30734(12) 0.09554(9) 0.0169 1.0000 Uani . . . . . .
C49 C 1.04404(16) 0.41560(12) 0.09768(9) 0.0163 1.0000 Uani . . . . . .
N1 N 0.98635(13) 0.47194(10) 0.14546(7) 0.0165 1.0000 Uani . . . . . .
C51 C 1.01907(17) 0.57318(13) 0.15029(9) 0.0202 1.0000 Uani . . . . . .
C52 C 1.10872(18) 0.62429(13) 0.10886(10) 0.0226 1.0000 Uani . . . . . .
C53 C 1.16392(17) 0.56739(13) 0.05918(10) 0.0215 1.0000 Uani . . . . . .
C54 C 1.13241(16) 0.46015(13) 0.05266(9) 0.0185 1.0000 Uani . . . . . .
C55 C 1.18515(17) 0.39519(14) 0.00196(9) 0.0227 1.0000 Uani . . . . . .
C56 C 1.15539(18) 0.29294(14) -0.00146(10) 0.0236 1.0000 Uani . . . . . .
P3 P 0.94408(5) 0.85545(3) 0.22962(3) 0.0247 1.0000 Uani . . . . . .
F4 F 0.80255(14) 0.88269(11) 0.22970(8) 0.0493 1.0000 Uani . . . . . .
F5 F 1.03341(15) 0.96921(10) 0.28092(8) 0.0533 1.0000 Uani . . . . . .
F6 F 0.85474(12) 0.74052(8) 0.17714(7) 0.0369 1.0000 Uani . . . . . .
F1 F 0.92111(14) 0.81284(11) 0.30150(7) 0.0469 1.0000 Uani . . . . . .
F2 F 1.08524(12) 0.82629(10) 0.22969(8) 0.0419 1.0000 Uani . . . . . .
F3 F 0.96696(16) 0.89588(10) 0.15703(8) 0.0505 1.0000 Uani . . . . . .
H41 H 0.8642 0.3209 0.4421 0.0277 1.0000 Uiso R . . . . .
H51 H 0.9314 0.1910 0.4812 0.0372 1.0000 Uiso R . . . . .
H61 H 1.0933 0.1270 0.4266 0.0385 1.0000 Uiso R . . . . .
H71 H 1.1930 0.1953 0.3348 0.0370 1.0000 Uiso R . . . . .
H81 H 1.1250 0.3246 0.2949 0.0300 1.0000 Uiso R . . . . .
H101 H 1.2029 0.5001 0.4347 0.0266 1.0000 Uiso R . . . . .
H111 H 1.3912 0.6581 0.4805 0.0315 1.0000 Uiso R . . . . .
H121 H 1.3821 0.8057 0.4435 0.0360 1.0000 Uiso R . . . . .
H131 H 1.1841 0.7961 0.3606 0.0375 1.0000 Uiso R . . . . .
H141 H 0.9968 0.6385 0.3132 0.0321 1.0000 Uiso R . . . . .
H221 H 0.3442 0.3439 0.1758 0.0283 1.0000 Uiso R . . . . .
H231 H 0.2548 0.4739 0.2268 0.0317 1.0000 Uiso R . . . . .
H241 H 0.4040 0.6476 0.2731 0.0339 1.0000 Uiso R . . . . .
H251 H 0.6424 0.6918 0.2683 0.0351 1.0000 Uiso R . . . . .
H261 H 0.7338 0.5616 0.2199 0.0279 1.0000 Uiso R . . . . .
H281 H 0.4859 0.4153 0.0466 0.0278 1.0000 Uiso R . . . . .
H291 H 0.4307 0.3659 -0.0843 0.0332 1.0000 Uiso R . . . . .
H301 H 0.4870 0.2268 -0.1514 0.0338 1.0000 Uiso R . . . . .
H311 H 0.6089 0.1421 -0.0882 0.0333 1.0000 Uiso R . . . . .
H321 H 0.6689 0.1931 0.0421 0.0284 1.0000 Uiso R . . . . .
H331 H 0.3726 0.1605 0.0800 0.0312 1.0000 Uiso R . . . . .
H341 H 0.2296 0.0163 0.1114 0.0369 1.0000 Uiso R . . . . .
H351 H 0.2796 -0.0067 0.2302 0.0398 1.0000 Uiso R . . . . .
H361 H 0.4759 0.1150 0.3184 0.0352 1.0000 Uiso R . . . . .
H371 H 0.4486 0.3280 0.3485 0.0299 1.0000 Uiso R . . . . .
H381 H 0.4623 0.4909 0.4234 0.0369 1.0000 Uiso R . . . . .
H391 H 0.6789 0.6251 0.4682 0.0365 1.0000 Uiso R . . . . .
H401 H 0.8831 0.6001 0.4349 0.0304 1.0000 Uiso R . . . . .
H431 H 0.8713 0.0997 0.2268 0.0299 1.0000 Uiso R . . . . .
H432 H 0.7922 0.1783 0.2226 0.0299 1.0000 Uiso R . . . . .
H441 H 0.6301 0.0077 0.1825 0.0404 1.0000 Uiso R . . . . .
H442 H 0.7123 -0.0195 0.1210 0.0404 1.0000 Uiso R . . . . .
H443 H 0.6332 0.0591 0.1168 0.0404 1.0000 Uiso R . . . . .
H451 H 0.9525 0.0353 0.1004 0.0311 1.0000 Uiso R . . . . .
H461 H 1.0825 0.0989 0.0169 0.0308 1.0000 Uiso R . . . . .
H511 H 0.9793 0.6129 0.1835 0.0252 1.0000 Uiso R . . . . .
H521 H 1.1312 0.6973 0.1151 0.0264 1.0000 Uiso R . . . . .
H531 H 1.2227 0.6001 0.0295 0.0270 1.0000 Uiso R . . . . .
H551 H 1.2421 0.4248 -0.0297 0.0273 1.0000 Uiso R . . . . .
H561 H 1.1903 0.2509 -0.0359 0.0291 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13508(3)
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 . P2 . 2.2488(5) yes
Cu1 . P1 . 2.2668(5) yes
Cu1 . N2 . 2.0924(13) yes
Cu1 . N1 . 2.0613(13) yes
P2 . C3 . 1.8244(17) yes
P2 . C9 . 1.8271(17) yes
P2 . C15 . 1.8305(16) yes
C3 . C4 . 1.391(2) yes
C3 . C8 . 1.400(2) yes
C4 . C5 . 1.393(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.385(3) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.383(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.391(3) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.399(2) yes
C9 . C14 . 1.398(2) yes
C10 . C11 . 1.390(2) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.383(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.387(3) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.384(3) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C15 . C16 . 1.394(2) yes
C15 . C40 . 1.395(2) yes
C16 . O1 . 1.392(2) yes
C16 . C37 . 1.386(2) yes
O1 . C18 . 1.394(2) yes
C18 . C19 . 1.397(2) yes
C18 . C36 . 1.382(2) yes
C19 . P1 . 1.8392(16) yes
C19 . C33 . 1.397(2) yes
P1 . C21 . 1.8305(17) yes
P1 . C27 . 1.8335(17) yes
C21 . C22 . 1.400(2) yes
C21 . C26 . 1.391(2) yes
C22 . C23 . 1.388(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.383(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.394(3) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.394(2) yes
C27 . C32 . 1.401(2) yes
C28 . C29 . 1.393(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.385(3) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.387(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.387(3) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.391(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.385(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.389(3) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.387(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.381(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.395(3) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
N2 . C42 . 1.331(2) yes
N2 . C48 . 1.371(2) yes
C42 . C43 . 1.500(2) yes
C42 . C45 . 1.416(2) yes
C43 . C44 . 1.534(2) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . C46 . 1.363(3) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.407(2) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.409(2) yes
C47 . C56 . 1.430(2) yes
C48 . C49 . 1.437(2) yes
C49 . N1 . 1.365(2) yes
C49 . C54 . 1.407(2) yes
N1 . C51 . 1.328(2) yes
C51 . C52 . 1.401(2) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.373(2) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.404(2) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.433(2) yes
C55 . C56 . 1.349(3) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
P3 . F4 . 1.5949(13) yes
P3 . F5 . 1.5852(13) yes
P3 . F6 . 1.6037(11) yes
P3 . F1 . 1.5995(13) yes
P3 . F2 . 1.6049(12) yes
P3 . F3 . 1.5970(13) 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
P2 . Cu1 . P1 . 115.363(17) yes
P2 . Cu1 . N2 . 116.46(4) yes
P1 . Cu1 . N2 . 110.22(4) yes
P2 . Cu1 . N1 . 115.23(4) yes
P1 . Cu1 . N1 . 113.52(4) yes
N2 . Cu1 . N1 . 81.59(5) yes
Cu1 . P2 . C3 . 113.81(5) yes
Cu1 . P2 . C9 . 118.02(5) yes
C3 . P2 . C9 . 103.82(7) yes
Cu1 . P2 . C15 . 109.30(5) yes
C3 . P2 . C15 . 106.63(8) yes
C9 . P2 . C15 . 104.30(8) yes
P2 . C3 . C4 . 123.05(13) yes
P2 . C3 . C8 . 117.64(13) yes
C4 . C3 . C8 . 119.23(16) yes
C3 . C4 . C5 . 119.96(17) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.40(18) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.11(17) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 119.84(17) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 120.0 no
C3 . C8 . C7 . 120.45(17) yes
C3 . C8 . H81 . 119.4 no
C7 . C8 . H81 . 120.2 no
P2 . C9 . C10 . 122.74(13) yes
P2 . C9 . C14 . 118.40(13) yes
C10 . C9 . C14 . 118.81(15) yes
C9 . C10 . C11 . 120.15(16) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 120.40(17) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 119.85(17) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 120.17(17) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.61(17) yes
C9 . C14 . H141 . 119.3 no
C13 . C14 . H141 . 120.0 no
P2 . C15 . C16 . 117.66(12) yes
P2 . C15 . C40 . 123.74(13) yes
C16 . C15 . C40 . 117.75(15) yes
C15 . C16 . O1 . 115.08(14) yes
C15 . C16 . C37 . 122.32(16) yes
O1 . C16 . C37 . 122.58(16) yes
C16 . O1 . C18 . 119.07(12) yes
O1 . C18 . C19 . 119.83(14) yes
O1 . C18 . C36 . 118.02(16) yes
C19 . C18 . C36 . 121.94(16) yes
C18 . C19 . P1 . 119.16(13) yes
C18 . C19 . C33 . 117.70(15) yes
P1 . C19 . C33 . 123.14(13) yes
C19 . P1 . Cu1 . 116.27(5) yes
C19 . P1 . C21 . 101.61(7) yes
Cu1 . P1 . C21 . 117.50(5) yes
C19 . P1 . C27 . 102.06(8) yes
Cu1 . P1 . C27 . 112.40(5) yes
C21 . P1 . C27 . 105.14(7) yes
P1 . C21 . C22 . 122.72(13) yes
P1 . C21 . C26 . 118.36(12) yes
C22 . C21 . C26 . 118.88(15) yes
C21 . C22 . C23 . 120.39(16) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.18(16) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.96(16) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.09(17) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C21 . 120.48(16) yes
C25 . C26 . H261 . 120.0 no
C21 . C26 . H261 . 119.5 no
P1 . C27 . C28 . 123.34(13) yes
P1 . C27 . C32 . 117.69(13) yes
C28 . C27 . C32 . 118.96(15) yes
C27 . C28 . C29 . 120.19(16) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 120.34(17) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.90(17) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 120.12(17) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 119.8 no
C27 . C32 . C31 . 120.45(16) yes
C27 . C32 . H321 . 119.6 no
C31 . C32 . H321 . 119.9 no
C19 . C33 . C34 . 120.71(17) yes
C19 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.40(17) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 119.76(17) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C18 . 119.49(18) yes
C35 . C36 . H361 . 120.3 no
C18 . C36 . H361 . 120.2 no
C16 . C37 . C38 . 118.55(17) yes
C16 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 121.2 no
C37 . C38 . C39 . 120.80(16) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.5 no
C38 . C39 . C40 . 119.84(17) yes
C38 . C39 . H391 . 120.3 no
C40 . C39 . H391 . 119.9 no
C15 . C40 . C39 . 120.72(17) yes
C15 . C40 . H401 . 119.4 no
C39 . C40 . H401 . 119.9 no
Cu1 . N2 . C42 . 130.65(11) yes
Cu1 . N2 . C48 . 110.63(10) yes
C42 . N2 . C48 . 118.71(14) yes
N2 . C42 . C43 . 119.21(15) yes
N2 . C42 . C45 . 121.26(16) yes
C43 . C42 . C45 . 119.52(15) yes
C42 . C43 . C44 . 111.75(15) yes
C42 . C43 . H431 . 109.0 no
C44 . C43 . H431 . 108.8 no
C42 . C43 . H432 . 109.0 no
C44 . C43 . H432 . 108.9 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 110.0 no
C43 . C44 . H442 . 109.2 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.2 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C42 . C45 . C46 . 120.33(16) yes
C42 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 119.77(16) yes
C45 . C46 . H461 . 120.4 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C48 . 116.97(16) yes
C46 . C47 . C56 . 123.22(15) yes
C48 . C47 . C56 . 119.78(15) yes
C47 . C48 . N2 . 122.92(15) yes
C47 . C48 . C49 . 119.18(15) yes
N2 . C48 . C49 . 117.89(14) yes
C48 . C49 . N1 . 117.73(14) yes
C48 . C49 . C54 . 119.69(14) yes
N1 . C49 . C54 . 122.56(14) yes
C49 . N1 . Cu1 . 111.99(10) yes
C49 . N1 . C51 . 117.78(14) yes
Cu1 . N1 . C51 . 130.21(11) yes
N1 . C51 . C52 . 123.38(15) yes
N1 . C51 . H511 . 118.2 no
C52 . C51 . H511 . 118.4 no
C51 . C52 . C53 . 119.06(15) yes
C51 . C52 . H521 . 120.5 no
C53 . C52 . H521 . 120.4 no
C52 . C53 . C54 . 119.31(15) yes
C52 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 120.3 no
C49 . C54 . C53 . 117.87(15) yes
C49 . C54 . C55 . 119.34(15) yes
C53 . C54 . C55 . 122.79(15) yes
C54 . C55 . C56 . 121.10(16) yes
C54 . C55 . H551 . 119.3 no
C56 . C55 . H551 . 119.6 no
C47 . C56 . C55 . 120.78(15) yes
C47 . C56 . H561 . 119.4 no
C55 . C56 . H561 . 119.8 no
F4 . P3 . F5 . 90.63(8) yes
F4 . P3 . F6 . 89.72(7) yes
F5 . P3 . F6 . 179.42(8) yes
F4 . P3 . F1 . 89.79(8) yes
F5 . P3 . F1 . 91.10(8) yes
F6 . P3 . F1 . 89.36(7) yes
F4 . P3 . F2 . 179.12(7) yes
F5 . P3 . F2 . 90.03(7) yes
F6 . P3 . F2 . 89.62(7) yes
F1 . P3 . F2 . 89.61(7) yes
F4 . P3 . F3 . 90.76(8) yes
F5 . P3 . F3 . 89.81(8) yes
F6 . P3 . F3 . 89.72(7) yes
F1 . P3 . F3 . 178.93(8) yes
F2 . P3 . F3 . 89.83(8) 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
C43 . H432 . O1 . 163 0.95 2.58 3.501(3) yes



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SK155_123K
_database_code_depnum_ccdc_archive 'CCDC 1978442'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2017-01-19
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'SK155_123K_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'


_exptl_crystal_recrystallization_method 
; 
 
;
#end of refcif 
_cell_length_a                   10.5631(8)
_cell_length_b                   21.3906(16)
_cell_length_c                   20.2696(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.185(3)
_cell_angle_gamma                90
_cell_volume                     4572.9(6)

_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'


_cell_formula_units_Z            4

# Given Formula = C40 H40 Cu1 F6 N2 O1 P3 
# Dc =      1.21 Fooo =   1720.00 Mu =     21.32 M =    835.23
# Found Formula = C53 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.45 FOOO =   2048.00 Mu =     22.34 M =    995.40

_chemical_formula_sum            'C53 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C53 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         995.40


_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      5
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    2.234

# Sheldrick geometric approximatio 0.78 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.84
_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      123
_diffrn_reflns_number            31841
_reflns_number_total             8090
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8090 
# Theoretical number of reflections is about 17321 


_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         69.921
_diffrn_measured_fraction_theta_max 0.934

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.968


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_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              24

_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         -0.38
_refine_diff_density_max         1.11


# 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_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8043
_refine_ls_number_restraints     0
_refine_ls_number_parameters     595
_oxford_refine_ls_R_factor_ref   0.0471
_refine_ls_wR_factor_ref         0.1019
_refine_ls_goodness_of_fit_ref   0.8993
_refine_ls_shift/su_max          0.0010267
_refine_ls_shift/su_mean         0.0000413


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8048
_refine_ls_R_factor_all          0.0471
_refine_ls_wR_factor_all         0.1019

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7552
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.1010

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.55 6.72 3.08 0.802 
;

# 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 0.10608(3) 0.745811(15) 0.494999(16) 0.0183 1.0000 Uani . . . . . .
P1 P 0.28004(5) 0.78755(3) 0.44859(3) 0.0189 1.0000 Uani . . . . . .
P2 P 0.15829(5) 0.66938(3) 0.56854(3) 0.0179 1.0000 Uani . . . . . .
P3 P 0.24338(7) 0.96866(3) 0.70378(3) 0.0302 1.0000 Uani . . . . . .
F1 F 0.2154(2) 1.04134(8) 0.70768(9) 0.0530 1.0000 Uani . . . . . .
F2 F 0.09390(17) 0.95467(9) 0.70413(9) 0.0493 1.0000 Uani . . . . . .
F3 F 0.26959(19) 0.89521(8) 0.69983(9) 0.0490 1.0000 Uani . . . . . .
F4 F 0.23111(16) 0.97104(8) 0.62469(8) 0.0404 1.0000 Uani . . . . . .
F5 F 0.2541(2) 0.96542(9) 0.78263(8) 0.0539 1.0000 Uani . . . . . .
F6 F 0.39122(17) 0.98211(10) 0.70224(10) 0.0585 1.0000 Uani . . . . . .
O1 O 0.34238(14) 0.65794(7) 0.46909(7) 0.0188 1.0000 Uani . . . . . .
N1 N -0.0540(2) 0.72892(10) 0.42849(10) 0.0311 1.0000 Uani . . . . . .
N2 N -0.0029(2) 0.82295(10) 0.51572(11) 0.0299 1.0000 Uani . . . . . .
C3 C 0.0320(2) 0.64625(11) 0.62206(11) 0.0213 1.0000 Uani . . . . . .
C4 C -0.0897(2) 0.66837(11) 0.60623(12) 0.0229 1.0000 Uani . . . . . .
C5 C -0.1890(2) 0.65448(11) 0.64659(13) 0.0276 1.0000 Uani . . . . . .
C6 C -0.1660(2) 0.61827(11) 0.70220(12) 0.0255 1.0000 Uani . . . . . .
C7 C -0.0453(3) 0.59573(12) 0.71824(13) 0.0303 1.0000 Uani . . . . . .
C8 C 0.0539(2) 0.61015(13) 0.67845(12) 0.0297 1.0000 Uani . . . . . .
C9 C 0.2022(2) 0.59626(10) 0.52850(11) 0.0197 1.0000 Uani . . . . . .
C10 C 0.2879(2) 0.59982(10) 0.47866(11) 0.0186 1.0000 Uani . . . . . .
C12 C 0.3607(2) 0.67319(11) 0.40354(11) 0.0190 1.0000 Uani . . . . . .
C13 C 0.3948(2) 0.62707(11) 0.35966(11) 0.0211 1.0000 Uani . . . . . .
C14 C 0.4137(2) 0.56073(11) 0.38596(11) 0.0218 1.0000 Uani . . . . . .
C15 C 0.3159(2) 0.55027(11) 0.43779(11) 0.0204 1.0000 Uani . . . . . .
C16 C 0.2538(2) 0.49383(11) 0.44806(12) 0.0240 1.0000 Uani . . . . . .
C17 C 0.1713(2) 0.48790(11) 0.49846(12) 0.0241 1.0000 Uani . . . . . .
C18 C 0.1454(2) 0.53822(11) 0.53864(11) 0.0222 1.0000 Uani . . . . . .
C19 C 0.4024(3) 0.51157(11) 0.33124(12) 0.0292 1.0000 Uani . . . . . .
C20 C 0.5478(2) 0.55650(12) 0.42052(13) 0.0264 1.0000 Uani . . . . . .
C21 C 0.4104(2) 0.64579(11) 0.29437(12) 0.0253 1.0000 Uani . . . . . .
C22 C 0.3927(2) 0.70800(12) 0.27563(12) 0.0270 1.0000 Uani . . . . . .
C23 C 0.3590(2) 0.75278(11) 0.32110(12) 0.0237 1.0000 Uani . . . . . .
C24 C 0.3421(2) 0.73556(11) 0.38653(11) 0.0205 1.0000 Uani . . . . . .
C26 C 0.2564(2) 0.86188(11) 0.40472(11) 0.0223 1.0000 Uani . . . . . .
C27 C 0.3513(3) 0.90655(11) 0.40056(13) 0.0277 1.0000 Uani . . . . . .
C28 C 0.3258(3) 0.96341(12) 0.36922(13) 0.0340 1.0000 Uani . . . . . .
C29 C 0.2049(3) 0.97582(12) 0.34231(12) 0.0345 1.0000 Uani . . . . . .
C30 C 0.1101(3) 0.93155(13) 0.34526(12) 0.0328 1.0000 Uani . . . . . .
C31 C 0.1357(2) 0.87461(12) 0.37619(11) 0.0254 1.0000 Uani . . . . . .
C32 C 0.4164(2) 0.80493(11) 0.50561(11) 0.0214 1.0000 Uani . . . . . .
C33 C 0.5272(2) 0.76967(11) 0.50874(12) 0.0243 1.0000 Uani . . . . . .
C34 C 0.6255(2) 0.78439(13) 0.55424(13) 0.0309 1.0000 Uani . . . . . .
C35 C 0.6148(3) 0.83440(14) 0.59708(14) 0.0351 1.0000 Uani . . . . . .
C36 C 0.5050(3) 0.86955(13) 0.59432(13) 0.0348 1.0000 Uani . . . . . .
C37 C 0.4061(2) 0.85474(12) 0.54910(13) 0.0288 1.0000 Uani . . . . . .
C38 C 0.2918(2) 0.68381(11) 0.62790(11) 0.0196 1.0000 Uani . . . . . .
C39 C 0.3735(2) 0.63647(11) 0.65120(12) 0.0244 1.0000 Uani . . . . . .
C40 C 0.4688(2) 0.64993(12) 0.69882(13) 0.0284 1.0000 Uani . . . . . .
C41 C 0.4847(2) 0.71010(12) 0.72313(12) 0.0280 1.0000 Uani . . . . . .
C42 C 0.4043(3) 0.75723(12) 0.69990(12) 0.0287 1.0000 Uani . . . . . .
C43 C 0.3079(2) 0.74392(11) 0.65264(12) 0.0249 1.0000 Uani . . . . . .
C45 C -0.1347(2) 0.78104(13) 0.42903(12) 0.0273 1.0000 Uani . . . . . .
C46 C -0.1028(3) 0.83027(12) 0.47346(13) 0.0306 1.0000 Uani . . . . . .
C48 C 0.0299(2) 0.87141(12) 0.55810(14) 0.0318 1.0000 Uani . . . . . .
C49 C -0.0368(3) 0.92706(14) 0.55588(15) 0.0401 1.0000 Uani . . . . . .
C50 C -0.1399(3) 0.93357(14) 0.51111(15) 0.0380 1.0000 Uani . . . . . .
C51 C -0.1782(3) 0.88611(13) 0.46972(14) 0.0341 1.0000 Uani . . . . . .
C52 C -0.2830(3) 0.88964(13) 0.42456(15) 0.0388 1.0000 Uani . . . . . .
C53 C -0.3178(3) 0.83963(14) 0.38312(15) 0.0384 1.0000 Uani . . . . . .
C54 C -0.2452(3) 0.78445(14) 0.38589(13) 0.0344 1.0000 Uani . . . . . .
C55 C -0.2751(3) 0.73274(15) 0.34584(14) 0.0414 1.0000 Uani . . . . . .
C56 C -0.1979(3) 0.68072(15) 0.34734(14) 0.0383 1.0000 Uani . . . . . .
C57 C -0.0853(3) 0.68160(13) 0.38883(13) 0.0334 1.0000 Uani . . . . . .
C58 C 0.0047(3) 0.62950(14) 0.38629(14) 0.0383 1.0000 Uani . . . . . .
C59 C 0.0635(3) 0.62179(16) 0.31949(16) 0.0470 1.0000 Uani . . . . . .
H41 H -0.1051 0.6932 0.5678 0.0296 1.0000 Uiso R . . . . .
H51 H -0.2720 0.6699 0.6359 0.0350 1.0000 Uiso R . . . . .
H61 H -0.2335 0.6085 0.7296 0.0324 1.0000 Uiso R . . . . .
H71 H -0.0302 0.5704 0.7563 0.0361 1.0000 Uiso R . . . . .
H81 H 0.1372 0.5956 0.6898 0.0368 1.0000 Uiso R . . . . .
H161 H 0.2686 0.4592 0.4201 0.0292 1.0000 Uiso R . . . . .
H171 H 0.1318 0.4488 0.5057 0.0304 1.0000 Uiso R . . . . .
H181 H 0.0892 0.5334 0.5733 0.0280 1.0000 Uiso R . . . . .
H191 H 0.4152 0.4712 0.3499 0.0365 1.0000 Uiso R . . . . .
H192 H 0.4641 0.5191 0.2999 0.0365 1.0000 Uiso R . . . . .
H193 H 0.3200 0.5138 0.3100 0.0365 1.0000 Uiso R . . . . .
H201 H 0.5618 0.5154 0.4372 0.0328 1.0000 Uiso R . . . . .
H202 H 0.5537 0.5856 0.4560 0.0328 1.0000 Uiso R . . . . .
H203 H 0.6099 0.5661 0.3899 0.0328 1.0000 Uiso R . . . . .
H211 H 0.4330 0.6157 0.2626 0.0329 1.0000 Uiso R . . . . .
H221 H 0.4049 0.7199 0.2313 0.0320 1.0000 Uiso R . . . . .
H231 H 0.3467 0.7950 0.3077 0.0290 1.0000 Uiso R . . . . .
H271 H 0.4340 0.8980 0.4191 0.0350 1.0000 Uiso R . . . . .
H281 H 0.3910 0.9937 0.3663 0.0425 1.0000 Uiso R . . . . .
H291 H 0.1871 1.0150 0.3218 0.0427 1.0000 Uiso R . . . . .
H301 H 0.0277 0.9401 0.3262 0.0395 1.0000 Uiso R . . . . .
H311 H 0.0711 0.8439 0.3779 0.0322 1.0000 Uiso R . . . . .
H331 H 0.5349 0.7355 0.4793 0.0296 1.0000 Uiso R . . . . .
H341 H 0.7009 0.7600 0.5559 0.0378 1.0000 Uiso R . . . . .
H351 H 0.6822 0.8443 0.6283 0.0443 1.0000 Uiso R . . . . .
H361 H 0.4970 0.9042 0.6231 0.0414 1.0000 Uiso R . . . . .
H371 H 0.3304 0.8788 0.5475 0.0365 1.0000 Uiso R . . . . .
H391 H 0.3634 0.5951 0.6346 0.0310 1.0000 Uiso R . . . . .
H401 H 0.5236 0.6175 0.7149 0.0353 1.0000 Uiso R . . . . .
H411 H 0.5511 0.7191 0.7553 0.0342 1.0000 Uiso R . . . . .
H421 H 0.4147 0.7985 0.7165 0.0354 1.0000 Uiso R . . . . .
H431 H 0.2523 0.7762 0.6369 0.0308 1.0000 Uiso R . . . . .
H481 H 0.0996 0.8664 0.5893 0.0410 1.0000 Uiso R . . . . .
H491 H -0.0125 0.9604 0.5848 0.0504 1.0000 Uiso R . . . . .
H501 H -0.1852 0.9720 0.5089 0.0445 1.0000 Uiso R . . . . .
H521 H -0.3317 0.9270 0.4221 0.0476 1.0000 Uiso R . . . . .
H531 H -0.3899 0.8427 0.3531 0.0482 1.0000 Uiso R . . . . .
H551 H -0.3497 0.7338 0.3174 0.0522 1.0000 Uiso R . . . . .
H561 H -0.2189 0.6450 0.3211 0.0495 1.0000 Uiso R . . . . .
H581 H 0.0718 0.6367 0.4186 0.0474 1.0000 Uiso R . . . . .
H582 H -0.0385 0.5921 0.3966 0.0474 1.0000 Uiso R . . . . .
H591 H 0.1206 0.5874 0.3213 0.0641 1.0000 Uiso R . . . . .
H592 H 0.1078 0.6587 0.3087 0.0641 1.0000 Uiso R . . . . .
H593 H -0.0025 0.6141 0.2867 0.0641 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.077296(15)
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 . P1 . 2.2915(6) yes
Cu1 . P2 . 2.2600(6) yes
Cu1 . N1 . 2.134(2) yes
Cu1 . N2 . 2.068(2) yes
P1 . C24 . 1.828(2) yes
P1 . C26 . 1.832(2) yes
P1 . C32 . 1.834(2) yes
P2 . C3 . 1.834(2) yes
P2 . C9 . 1.833(2) yes
P2 . C38 . 1.829(2) yes
P3 . F1 . 1.5853(17) yes
P3 . F2 . 1.6074(19) yes
P3 . F3 . 1.5981(17) yes
P3 . F4 . 1.6021(17) yes
P3 . F5 . 1.5975(18) yes
P3 . F6 . 1.5900(19) yes
O1 . C10 . 1.388(3) yes
O1 . C12 . 1.392(3) yes
N1 . C45 . 1.404(4) yes
N1 . C57 . 1.323(3) yes
N2 . C46 . 1.331(4) yes
N2 . C48 . 1.378(4) yes
C3 . C4 . 1.391(3) yes
C3 . C8 . 1.388(3) yes
C4 . C5 . 1.397(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.378(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.385(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.392(4) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.396(3) yes
C9 . C18 . 1.399(3) yes
C10 . C15 . 1.387(3) yes
C12 . C13 . 1.389(3) yes
C12 . C24 . 1.389(3) yes
C13 . C14 . 1.525(3) yes
C13 . C21 . 1.401(3) yes
C14 . C15 . 1.530(3) yes
C14 . C19 . 1.528(3) yes
C14 . C20 . 1.548(3) yes
C15 . C16 . 1.395(3) yes
C16 . C17 . 1.385(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.386(3) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . C22 . 1.394(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.389(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.397(3) yes
C23 . H231 . 0.950 no
C26 . C27 . 1.391(3) yes
C26 . C31 . 1.397(3) yes
C27 . C28 . 1.392(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.385(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.382(4) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.390(4) yes
C30 . H301 . 0.950 no
C31 . H311 . 0.950 no
C32 . C33 . 1.391(3) yes
C32 . C37 . 1.391(3) yes
C33 . C34 . 1.386(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.386(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.381(4) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.388(4) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.396(3) yes
C38 . C43 . 1.387(3) yes
C39 . C40 . 1.385(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.385(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.384(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.388(4) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
C45 . C46 . 1.414(4) yes
C45 . C54 . 1.421(4) yes
C46 . C51 . 1.436(4) yes
C48 . C49 . 1.383(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.386(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.364(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.399(4) yes
C52 . C53 . 1.397(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.407(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.398(4) yes
C55 . C56 . 1.379(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.418(4) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.468(4) yes
C58 . C59 . 1.530(4) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 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
P1 . Cu1 . P2 . 112.38(2) yes
P1 . Cu1 . N1 . 115.60(6) yes
P2 . Cu1 . N1 . 116.74(6) yes
P1 . Cu1 . N2 . 103.92(6) yes
P2 . Cu1 . N2 . 124.15(6) yes
N1 . Cu1 . N2 . 80.39(9) yes
Cu1 . P1 . C24 . 111.84(8) yes
Cu1 . P1 . C26 . 116.53(8) yes
C24 . P1 . C26 . 103.80(10) yes
Cu1 . P1 . C32 . 116.10(7) yes
C24 . P1 . C32 . 104.93(10) yes
C26 . P1 . C32 . 102.18(11) yes
Cu1 . P2 . C3 . 115.25(8) yes
Cu1 . P2 . C9 . 112.56(7) yes
C3 . P2 . C9 . 104.00(10) yes
Cu1 . P2 . C38 . 117.57(8) yes
C3 . P2 . C38 . 102.48(10) yes
C9 . P2 . C38 . 103.33(10) yes
F1 . P3 . F2 . 89.80(11) yes
F1 . P3 . F3 . 179.23(12) yes
F2 . P3 . F3 . 89.44(10) yes
F1 . P3 . F4 . 90.79(10) yes
F2 . P3 . F4 . 89.16(10) yes
F3 . P3 . F4 . 89.18(9) yes
F1 . P3 . F5 . 89.76(10) yes
F2 . P3 . F5 . 90.16(11) yes
F3 . P3 . F5 . 90.26(10) yes
F4 . P3 . F5 . 179.13(11) yes
F1 . P3 . F6 . 90.54(12) yes
F2 . P3 . F6 . 179.08(11) yes
F3 . P3 . F6 . 90.22(11) yes
F4 . P3 . F6 . 89.97(10) yes
F5 . P3 . F6 . 90.70(11) yes
C10 . O1 . C12 . 115.09(17) yes
Cu1 . N1 . C45 . 108.72(16) yes
Cu1 . N1 . C57 . 132.5(2) yes
C45 . N1 . C57 . 118.7(2) yes
Cu1 . N2 . C46 . 113.17(18) yes
Cu1 . N2 . C48 . 127.09(18) yes
C46 . N2 . C48 . 118.4(2) yes
P2 . C3 . C4 . 117.73(17) yes
P2 . C3 . C8 . 122.95(18) yes
C4 . C3 . C8 . 119.3(2) yes
C3 . C4 . C5 . 120.5(2) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 119.6(2) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.4(2) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 120.0(2) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C3 . 120.3(2) yes
C7 . C8 . H81 . 120.3 no
C3 . C8 . H81 . 119.4 no
P2 . C9 . C10 . 117.64(17) yes
P2 . C9 . C18 . 124.84(18) yes
C10 . C9 . C18 . 117.1(2) yes
C9 . C10 . O1 . 116.16(19) yes
C9 . C10 . C15 . 124.0(2) yes
O1 . C10 . C15 . 119.8(2) yes
O1 . C12 . C13 . 120.0(2) yes
O1 . C12 . C24 . 115.88(19) yes
C13 . C12 . C24 . 124.1(2) yes
C12 . C13 . C14 . 118.1(2) yes
C12 . C13 . C21 . 116.8(2) yes
C14 . C13 . C21 . 125.2(2) yes
C13 . C14 . C15 . 107.20(18) yes
C13 . C14 . C19 . 112.53(19) yes
C15 . C14 . C19 . 111.67(19) yes
C13 . C14 . C20 . 108.14(18) yes
C15 . C14 . C20 . 108.45(19) yes
C19 . C14 . C20 . 108.7(2) yes
C14 . C15 . C10 . 118.2(2) yes
C14 . C15 . C16 . 124.7(2) yes
C10 . C15 . C16 . 117.0(2) yes
C15 . C16 . C17 . 120.6(2) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 121.0(2) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.3 no
C9 . C18 . C17 . 120.2(2) yes
C9 . C18 . H181 . 119.7 no
C17 . C18 . H181 . 120.1 no
C14 . C19 . H191 . 109.5 no
C14 . C19 . H192 . 109.9 no
H191 . C19 . H192 . 109.5 no
C14 . C19 . H193 . 109.0 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C14 . C20 . H201 . 109.6 no
C14 . C20 . H202 . 108.9 no
H201 . C20 . H202 . 109.5 no
C14 . C20 . H203 . 109.9 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C13 . C21 . C22 . 120.6(2) yes
C13 . C21 . H211 . 119.5 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 120.9(2) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 119.9(2) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.0 no
P1 . C24 . C23 . 124.20(18) yes
P1 . C24 . C12 . 117.70(17) yes
C23 . C24 . C12 . 117.7(2) yes
P1 . C26 . C27 . 123.14(19) yes
P1 . C26 . C31 . 117.82(18) yes
C27 . C26 . C31 . 119.0(2) yes
C26 . C27 . C28 . 120.4(2) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 119.9(3) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 120.4(2) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.8(3) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.1 no
C26 . C31 . C30 . 120.5(2) yes
C26 . C31 . H311 . 119.4 no
C30 . C31 . H311 . 120.1 no
P1 . C32 . C33 . 123.25(18) yes
P1 . C32 . C37 . 117.92(18) yes
C33 . C32 . C37 . 118.8(2) yes
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 119.3 no
C34 . C33 . H331 . 120.4 no
C33 . C34 . C35 . 120.5(2) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.5(2) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 120.1 no
C35 . C36 . C37 . 120.2(3) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 119.7 no
C32 . C37 . C36 . 120.7(2) yes
C32 . C37 . H371 . 119.2 no
C36 . C37 . H371 . 120.1 no
P2 . C38 . C39 . 122.68(18) yes
P2 . C38 . C43 . 117.96(17) yes
C39 . C38 . C43 . 119.3(2) yes
C38 . C39 . C40 . 119.8(2) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 120.7(2) yes
C39 . C40 . H401 . 119.5 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . C42 . 119.7(2) yes
C40 . C41 . H411 . 120.2 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 119.9(2) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C38 . 120.7(2) yes
C42 . C43 . H431 . 119.9 no
C38 . C43 . H431 . 119.4 no
N1 . C45 . C46 . 118.2(2) yes
N1 . C45 . C54 . 121.0(2) yes
C46 . C45 . C54 . 120.8(2) yes
C45 . C46 . N2 . 118.4(2) yes
C45 . C46 . C51 . 118.3(2) yes
N2 . C46 . C51 . 123.4(2) yes
N2 . C48 . C49 . 121.1(3) yes
N2 . C48 . H481 . 119.3 no
C49 . C48 . H481 . 119.6 no
C48 . C49 . C50 . 119.2(3) yes
C48 . C49 . H491 . 120.5 no
C50 . C49 . H491 . 120.3 no
C49 . C50 . C51 . 121.6(3) yes
C49 . C50 . H501 . 119.5 no
C51 . C50 . H501 . 118.9 no
C46 . C51 . C50 . 116.2(3) yes
C46 . C51 . C52 . 119.8(3) yes
C50 . C51 . C52 . 124.0(3) yes
C51 . C52 . C53 . 121.6(3) yes
C51 . C52 . H521 . 119.1 no
C53 . C52 . H521 . 119.3 no
C52 . C53 . C54 . 119.6(3) yes
C52 . C53 . H531 . 120.5 no
C54 . C53 . H531 . 119.9 no
C45 . C54 . C53 . 119.7(3) yes
C45 . C54 . C55 . 117.9(3) yes
C53 . C54 . C55 . 122.4(3) yes
C54 . C55 . C56 . 120.7(3) yes
C54 . C55 . H551 . 119.1 no
C56 . C55 . H551 . 120.2 no
C55 . C56 . C57 . 118.6(3) yes
C55 . C56 . H561 . 121.2 no
C57 . C56 . H561 . 120.3 no
C56 . C57 . N1 . 122.9(3) yes
C56 . C57 . C58 . 119.5(3) yes
N1 . C57 . C58 . 117.5(3) yes
C57 . C58 . C59 . 114.1(2) yes
C57 . C58 . H581 . 108.2 no
C59 . C58 . H581 . 107.6 no
C57 . C58 . H582 . 108.2 no
C59 . C58 . H582 . 109.1 no
H581 . C58 . H582 . 109.5 no
C58 . C59 . H591 . 109.7 no
C58 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 108.6 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no



# 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
0 10 4 x .
0 7 6 x .
2 3 7 x .
4 1 4 x .
####################################################################### 
# 
# 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_SK235_130K
_database_code_depnum_ccdc_archive 'CCDC 1978440'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2018-11-19
_audit_creation_method           CRYSTALS_ver_14.61_build_7031

_oxford_structure_analysis_title 'SK235_130K_0m in P-1'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_chemical_compound_source        'Sarah Keller'

_exptl_crystal_recrystallization_method 
; 
DCM / Et2O
;

_refine_special_details          
; 
? 
;


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.500 0.500 478 136 ' '
_platon_squeeze_details          
;
this equates to 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;





# start Validation Reply Form
_vrf_PLAT041_SK235_130K          
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check  
RESPONSE: SQUEEZE procedure had to be used to treat the solvent region:
it resulted in 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;

_vrf_PLAT042_SK235_130K          
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ Please Check
RESPONSE: SQUEEZE procedure had to be used to treat the solvent region:
it resulted in 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;

_vrf_PLAT051_SK235_130K          
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 3.83 % 
RESPONSE: SQUEEZE procedure had to be used to treat the solvent region:
it resulted in 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;

_vrf_PLAT068_SK235_130K          
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check
RESPONSE: SQUEEZE procedure had to be used to treat the solvent region:
it resulted in 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;


_vrf_PLAT606_SK235_130K          
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info 
RESPONSE: SQUEEZE procedure had to be used to treat the solvent region:
it resulted in 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;
#end of refcif 
_cell_length_a                   9.7384(7)
_cell_length_b                   14.1543(10)
_cell_length_c                   18.9271(13)
_cell_angle_alpha                74.958(2)
_cell_angle_beta                 84.595(2)
_cell_angle_gamma                87.789(3)
_cell_volume                     2508.1(3)

_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'
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 = C55 H57 Cu1 F6 N2 O2.50 P3 
# Dc =      1.40 Fooo =   1098.00 Mu =     20.88 M =   1056.52
# Found Formula = C49 H42 Cu1 F6 N2 O1 P3 
# Dc =      1.25 FOOO =    972.00 Mu =     20.08 M =    945.34

_chemical_formula_sum            'C55 H57 Cu1 F6 N2 O2.50 P3'
_chemical_formula_moiety         '[C49 H42 Cu1 F6 N2 O1 P3] + 1.5(C4 H10 O)'
_chemical_formula_weight         1056.52


_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    130

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1098
_exptl_absorpt_coefficient_mu    2.088

# Sheldrick geometric approximatio 0.70 0.80 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.80
_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      130
_diffrn_reflns_number            30758
_diffrn_reflns_av_unetI/netI     0.035
_reflns_number_total             9047
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9047 
# Theoretical number of reflections is about 19071 


_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         70.121
_diffrn_measured_fraction_theta_max 0.950

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.979


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      79.39

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

_refine_diff_density_min         -0.73
_refine_diff_density_max         1.29


# 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     602
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9042
_oxford_refine_ls_R_factor_ref   0.0521
_refine_ls_wR_factor_ref         0.1498
_refine_ls_goodness_of_fit_ref   0.9723
_refine_ls_shift/su_max          0.0005304
_refine_ls_shift/su_mean         0.0000183


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9047
_refine_ls_R_factor_all          0.0521
_refine_ls_wR_factor_all         0.1501

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8371
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_gt          0.1441


_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) + ( 0.10P)² + 3.33P] 
 ,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 0.57380(3) 0.12551(2) 0.196630(17) 0.0233 1.0000 Uani . U . . . .
P2 P 0.52430(6) 0.07418(4) 0.31942(3) 0.0240 1.0000 Uani . U . . . .
C3 C 0.4226(2) 0.16222(18) 0.35865(13) 0.0273 1.0000 Uani . U . . . .
C4 C 0.3061(3) 0.2043(2) 0.32430(16) 0.0351 1.0000 Uani . U . . . .
C5 C 0.2268(3) 0.2734(2) 0.35059(19) 0.0447 1.0000 Uani . U . . . .
C6 C 0.2627(3) 0.3015(2) 0.4111(2) 0.0506 1.0000 Uani . U . . . .
C7 C 0.3786(4) 0.2600(2) 0.44543(18) 0.0485 1.0000 Uani . U . . . .
C8 C 0.4581(3) 0.1905(2) 0.41938(15) 0.0347 1.0000 Uani . U . . . .
C9 C 0.4352(2) -0.04111(18) 0.36076(13) 0.0274 1.0000 Uani . U . . . .
C10 C 0.3301(2) -0.0516(2) 0.41730(13) 0.0297 1.0000 Uani . U . . . .
C11 C 0.2686(3) -0.1418(2) 0.44756(14) 0.0368 1.0000 Uani . U . . . .
C12 C 0.3115(3) -0.2221(2) 0.42235(16) 0.0420 1.0000 Uani . U . . . .
C13 C 0.4159(3) -0.2127(2) 0.36586(17) 0.0433 1.0000 Uani . U . . . .
C14 C 0.4765(3) -0.1226(2) 0.33490(15) 0.0359 1.0000 Uani . U . . . .
C15 C 0.6849(2) 0.0544(2) 0.36501(12) 0.0282 1.0000 Uani . U . . . .
C16 C 0.7236(3) -0.0351(2) 0.41029(13) 0.0340 1.0000 Uani . U . . . .
C17 C 0.8568(3) -0.0494(2) 0.43274(15) 0.0417 1.0000 Uani . U . . . .
C18 C 0.9506(3) 0.0250(3) 0.41070(14) 0.0419 1.0000 Uani . U . . . .
C19 C 0.9135(3) 0.1156(2) 0.36725(14) 0.0368 1.0000 Uani . U . . . .
C20 C 0.7805(2) 0.1290(2) 0.34478(13) 0.0296 1.0000 Uani . U . . . .
O1 O 0.73393(17) 0.21721(13) 0.30263(9) 0.0304 1.0000 Uani . U . . . .
C22 C 0.8277(2) 0.27912(19) 0.25321(14) 0.0295 1.0000 Uani . U . . . .
C23 C 0.8647(3) 0.3626(2) 0.27106(16) 0.0377 1.0000 Uani . U . . . .
C24 C 0.9488(3) 0.4295(2) 0.22104(18) 0.0415 1.0000 Uani . U . . . .
C25 C 0.9947(3) 0.4123(2) 0.15441(17) 0.0397 1.0000 Uani . U . . . .
C26 C 0.9561(3) 0.3287(2) 0.13642(15) 0.0337 1.0000 Uani . U . . . .
C27 C 0.8696(2) 0.26011(18) 0.18573(14) 0.0277 1.0000 Uani . U . . . .
P1 P 0.80334(6) 0.15257(4) 0.16353(3) 0.0235 1.0000 Uani . U . . . .
C29 C 0.8498(2) 0.17656(19) 0.06423(13) 0.0278 1.0000 Uani . U . . . .
C30 C 0.9605(3) 0.1299(2) 0.03436(15) 0.0393 1.0000 Uani . U . . . .
C31 C 0.9894(3) 0.1505(3) -0.04173(16) 0.0468 1.0000 Uani . U . . . .
C32 C 0.9081(3) 0.2160(2) -0.08727(15) 0.0439 1.0000 Uani . U . . . .
C33 C 0.7947(4) 0.2606(2) -0.05836(16) 0.0455 1.0000 Uani . U . . . .
C34 C 0.7664(3) 0.2410(2) 0.01732(15) 0.0372 1.0000 Uani . U . . . .
C35 C 0.9257(2) 0.05598(18) 0.20148(13) 0.0264 1.0000 Uani . U . . . .
C36 C 1.0640(3) 0.0752(2) 0.20685(14) 0.0318 1.0000 Uani . U . . . .
C37 C 1.1538(3) -0.0010(2) 0.23377(15) 0.0369 1.0000 Uani . U . . . .
C38 C 1.1089(3) -0.0963(2) 0.25547(15) 0.0408 1.0000 Uani . U . . . .
C39 C 0.9722(3) -0.1165(2) 0.25038(16) 0.0405 1.0000 Uani . U . . . .
C40 C 0.8813(3) -0.0401(2) 0.22349(15) 0.0328 1.0000 Uani . U . . . .
N1 N 0.4549(2) 0.24112(16) 0.13679(11) 0.0281 1.0000 Uani . U . . . .
C42 C 0.4490(3) 0.33539(19) 0.13937(14) 0.0321 1.0000 Uani . U . . . .
C43 C 0.5209(3) 0.3605(2) 0.19887(16) 0.0372 1.0000 Uani . U . . . .
C44 C 0.3790(3) 0.4081(2) 0.08936(16) 0.0402 1.0000 Uani . U . . . .
C45 C 0.3119(3) 0.3810(2) 0.03615(16) 0.0444 1.0000 Uani . U . . . .
C46 C 0.3178(3) 0.2838(2) 0.03420(15) 0.0408 1.0000 Uani . U . . . .
C47 C 0.3898(2) 0.2154(2) 0.08468(13) 0.0305 1.0000 Uani . U . . . .
C48 C 0.3994(2) 0.1107(2) 0.08476(13) 0.0293 1.0000 Uani . U . . . .
N2 N 0.4837(2) 0.05408(16) 0.13190(11) 0.0279 1.0000 Uani . U . . . .
C50 C 0.4937(3) -0.0412(2) 0.13502(14) 0.0328 1.0000 Uani . U . . . .
C51 C 0.4197(3) -0.0856(2) 0.09353(16) 0.0390 1.0000 Uani . U . . . .
C52 C 0.3348(3) -0.0272(2) 0.04496(16) 0.0415 1.0000 Uani . U . . . .
C53 C 0.3250(3) 0.0714(2) 0.04003(14) 0.0374 1.0000 Uani . U . . . .
C54 C 0.2334(4) 0.4543(3) -0.01968(19) 0.0648 1.0000 Uani . U . . . .
C55 C 0.3772(4) 0.5121(2) 0.0949(2) 0.0549 1.0000 Uani . U . . . .
P3 P 0.67772(10) -0.31616(6) 0.20077(5) 0.0522 1.0000 Uani . U . . . .
F4 F 0.8329(3) -0.3427(2) 0.2015(3) 0.1407 1.0000 Uani . U . . . .
F5 F 0.7078(3) -0.2248(2) 0.13283(16) 0.0974 1.0000 Uani . U . . . .
F3 F 0.6445(4) -0.4024(3) 0.2708(2) 0.1441 1.0000 Uani . U . . . .
F6 F 0.5171(3) -0.2838(3) 0.20683(19) 0.1117 1.0000 Uani . U . . . .
F1 F 0.6947(4) -0.2431(3) 0.24982(19) 0.1068 1.0000 Uani . U . . . .
F2 F 0.6400(6) -0.3795(4) 0.1529(3) 0.2054 1.0000 Uani . U . . . .
H41 H 0.2811 0.1854 0.2826 0.0403 1.0000 Uiso R . . . . .
H51 H 0.1481 0.3017 0.3265 0.0533 1.0000 Uiso R . . . . .
H61 H 0.2075 0.3482 0.4294 0.0601 1.0000 Uiso R . . . . .
H71 H 0.4048 0.2805 0.4861 0.0553 1.0000 Uiso R . . . . .
H81 H 0.5361 0.1617 0.4439 0.0393 1.0000 Uiso R . . . . .
H101 H 0.3016 0.0031 0.4357 0.0349 1.0000 Uiso R . . . . .
H111 H 0.1961 -0.1483 0.4857 0.0434 1.0000 Uiso R . . . . .
H121 H 0.2700 -0.2839 0.4434 0.0483 1.0000 Uiso R . . . . .
H131 H 0.4462 -0.2678 0.3485 0.0518 1.0000 Uiso R . . . . .
H141 H 0.5463 -0.1163 0.2954 0.0411 1.0000 Uiso R . . . . .
H161 H 0.6588 -0.0864 0.4258 0.0391 1.0000 Uiso R . . . . .
H171 H 0.8824 -0.1107 0.4634 0.0481 1.0000 Uiso R . . . . .
H181 H 1.0418 0.0143 0.4252 0.0481 1.0000 Uiso R . . . . .
H191 H 0.9774 0.1676 0.3530 0.0423 1.0000 Uiso R . . . . .
H231 H 0.8343 0.3734 0.3176 0.0422 1.0000 Uiso R . . . . .
H241 H 0.9738 0.4880 0.2320 0.0472 1.0000 Uiso R . . . . .
H251 H 1.0538 0.4578 0.1205 0.0446 1.0000 Uiso R . . . . .
H261 H 0.9888 0.3178 0.0903 0.0391 1.0000 Uiso R . . . . .
H301 H 1.0164 0.0841 0.0657 0.0433 1.0000 Uiso R . . . . .
H311 H 1.0651 0.1189 -0.0621 0.0546 1.0000 Uiso R . . . . .
H321 H 0.9297 0.2312 -0.1389 0.0520 1.0000 Uiso R . . . . .
H331 H 0.7378 0.3046 -0.0903 0.0511 1.0000 Uiso R . . . . .
H341 H 0.6886 0.2711 0.0372 0.0426 1.0000 Uiso R . . . . .
H361 H 1.0959 0.1406 0.1917 0.0367 1.0000 Uiso R . . . . .
H371 H 1.2474 0.0119 0.2377 0.0422 1.0000 Uiso R . . . . .
H381 H 1.1713 -0.1484 0.2732 0.0463 1.0000 Uiso R . . . . .
H391 H 0.9404 -0.1818 0.2656 0.0458 1.0000 Uiso R . . . . .
H401 H 0.7876 -0.0532 0.2198 0.0370 1.0000 Uiso R . . . . .
H431 H 0.5094 0.4284 0.1955 0.0423 1.0000 Uiso R . . . . .
H432 H 0.6164 0.3450 0.1931 0.0423 1.0000 Uiso R . . . . .
H433 H 0.4824 0.3239 0.2455 0.0423 1.0000 Uiso R . . . . .
H461 H 0.2712 0.2638 -0.0013 0.0458 1.0000 Uiso R . . . . .
H501 H 0.5548 -0.0805 0.1672 0.0383 1.0000 Uiso R . . . . .
H511 H 0.4285 -0.1539 0.0978 0.0444 1.0000 Uiso R . . . . .
H521 H 0.2818 -0.0552 0.0162 0.0475 1.0000 Uiso R . . . . .
H531 H 0.2688 0.1125 0.0059 0.0429 1.0000 Uiso R . . . . .
H541 H 0.1952 0.4215 -0.0510 0.0795 1.0000 Uiso R . . . . .
H542 H 0.2945 0.5033 -0.0481 0.0795 1.0000 Uiso R . . . . .
H543 H 0.1613 0.4838 0.0050 0.0795 1.0000 Uiso R . . . . .
H551 H 0.3266 0.5516 0.0572 0.0666 1.0000 Uiso R . . . . .
H552 H 0.4689 0.5351 0.0894 0.0666 1.0000 Uiso R . . . . .
H553 H 0.3344 0.5154 0.1414 0.0666 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12273(5)
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 . P2 . 2.2586(7) yes
Cu1 . P1 . 2.2833(6) yes
Cu1 . N1 . 2.107(2) yes
Cu1 . N2 . 2.051(2) yes
P2 . C3 . 1.826(2) yes
P2 . C9 . 1.829(3) yes
P2 . C15 . 1.834(2) yes
C3 . C4 . 1.396(4) yes
C3 . C8 . 1.388(4) yes
C4 . C5 . 1.387(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.384(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.389(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.390(4) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.392(3) yes
C9 . C14 . 1.398(4) yes
C10 . C11 . 1.390(4) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.380(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.386(4) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C15 . C16 . 1.394(4) yes
C15 . C20 . 1.388(4) yes
C16 . C17 . 1.394(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.375(5) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.387(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.392(3) yes
C19 . H191 . 0.950 no
C20 . O1 . 1.382(3) yes
O1 . C22 . 1.397(3) yes
C22 . C23 . 1.380(4) yes
C22 . C27 . 1.394(4) yes
C23 . C24 . 1.383(4) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.377(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.388(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.403(4) yes
C26 . H261 . 0.950 no
C27 . P1 . 1.835(2) yes
P1 . C29 . 1.836(2) yes
P1 . C35 . 1.825(2) yes
C29 . C30 . 1.394(4) yes
C29 . C34 . 1.392(4) yes
C30 . C31 . 1.397(4) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.374(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.388(5) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.389(4) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.402(3) yes
C35 . C40 . 1.388(4) yes
C36 . C37 . 1.383(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.379(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.389(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.392(4) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
N1 . C42 . 1.347(4) yes
N1 . C47 . 1.352(3) yes
C42 . C43 . 1.503(4) yes
C42 . C44 . 1.407(4) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . C45 . 1.390(5) yes
C44 . C55 . 1.502(5) yes
C45 . C46 . 1.385(5) yes
C45 . C54 . 1.516(4) yes
C46 . C47 . 1.391(4) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.481(4) yes
C48 . N2 . 1.352(3) yes
C48 . C53 . 1.394(4) yes
N2 . C50 . 1.335(4) yes
C50 . C51 . 1.388(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.382(4) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.374(5) yes
C52 . H521 . 0.950 no
C53 . H531 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
P3 . F4 . 1.543(3) yes
P3 . F5 . 1.583(3) yes
P3 . F3 . 1.569(3) yes
P3 . F6 . 1.615(3) yes
P3 . F1 . 1.581(3) yes
P3 . F2 . 1.506(4) 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
P2 . Cu1 . P1 . 113.00(2) yes
P2 . Cu1 . N1 . 118.39(6) yes
P1 . Cu1 . N1 . 110.40(6) yes
P2 . Cu1 . N2 . 117.81(6) yes
P1 . Cu1 . N2 . 113.21(6) yes
N1 . Cu1 . N2 . 80.09(8) yes
Cu1 . P2 . C3 . 113.79(8) yes
Cu1 . P2 . C9 . 120.87(8) yes
C3 . P2 . C9 . 103.28(11) yes
Cu1 . P2 . C15 . 109.58(8) yes
C3 . P2 . C15 . 105.91(11) yes
C9 . P2 . C15 . 101.90(11) yes
P2 . C3 . C4 . 117.9(2) yes
P2 . C3 . C8 . 122.90(19) yes
C4 . C3 . C8 . 119.2(2) yes
C3 . C4 . C5 . 120.4(3) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.2(3) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 120.3 no
C5 . C6 . C7 . 119.6(3) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . C8 . 120.4(3) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C3 . 120.2(3) yes
C7 . C8 . H81 . 119.6 no
C3 . C8 . H81 . 120.2 no
P2 . C9 . C10 . 123.1(2) yes
P2 . C9 . C14 . 118.15(19) yes
C10 . C9 . C14 . 118.8(2) yes
C9 . C10 . C11 . 120.3(2) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 120.5(3) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 119.5 no
C11 . C12 . C13 . 119.8(3) yes
C11 . C12 . H121 . 120.4 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . C14 . 120.0(3) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.7(3) yes
C9 . C14 . H141 . 119.8 no
C13 . C14 . H141 . 119.6 no
P2 . C15 . C16 . 123.6(2) yes
P2 . C15 . C20 . 117.30(19) yes
C16 . C15 . C20 . 118.4(2) yes
C15 . C16 . C17 . 120.3(3) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.2(3) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 120.7(2) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 118.6(3) yes
C18 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . C15 . 121.7(3) yes
C19 . C20 . O1 . 122.6(2) yes
C15 . C20 . O1 . 115.7(2) yes
C20 . O1 . C22 . 119.20(19) yes
O1 . C22 . C23 . 117.5(2) yes
O1 . C22 . C27 . 119.7(2) yes
C23 . C22 . C27 . 122.5(2) yes
C22 . C23 . C24 . 119.3(3) yes
C22 . C23 . H231 . 120.4 no
C24 . C23 . H231 . 120.4 no
C23 . C24 . C25 . 119.9(3) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 120.6(3) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.6 no
C25 . C26 . C27 . 120.7(3) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C22 . 117.0(2) yes
C26 . C27 . P1 . 123.36(19) yes
C22 . C27 . P1 . 119.56(19) yes
C27 . P1 . Cu1 . 114.63(8) yes
C27 . P1 . C29 . 102.82(11) yes
Cu1 . P1 . C29 . 113.76(8) yes
C27 . P1 . C35 . 102.92(11) yes
Cu1 . P1 . C35 . 118.13(8) yes
C29 . P1 . C35 . 102.65(11) yes
P1 . C29 . C30 . 122.8(2) yes
P1 . C29 . C34 . 117.99(19) yes
C30 . C29 . C34 . 119.2(2) yes
C29 . C30 . C31 . 120.0(3) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.1(3) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.9 no
C31 . C32 . C33 . 120.5(3) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 119.5(3) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 120.5 no
C29 . C34 . C33 . 120.6(3) yes
C29 . C34 . H341 . 119.7 no
C33 . C34 . H341 . 119.6 no
P1 . C35 . C36 . 122.2(2) yes
P1 . C35 . C40 . 118.75(18) yes
C36 . C35 . C40 . 119.0(2) yes
C35 . C36 . C37 . 120.0(3) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 120.7(2) yes
C36 . C37 . H371 . 120.1 no
C38 . C37 . H371 . 119.2 no
C37 . C38 . C39 . 120.0(3) yes
C37 . C38 . H381 . 120.3 no
C39 . C38 . H381 . 119.7 no
C38 . C39 . C40 . 119.6(3) yes
C38 . C39 . H391 . 120.5 no
C40 . C39 . H391 . 119.9 no
C39 . C40 . C35 . 120.7(2) yes
C39 . C40 . H401 . 120.2 no
C35 . C40 . H401 . 119.1 no
Cu1 . N1 . C42 . 128.35(17) yes
Cu1 . N1 . C47 . 112.61(17) yes
C42 . N1 . C47 . 118.6(2) yes
N1 . C42 . C43 . 116.9(2) yes
N1 . C42 . C44 . 122.4(3) yes
C43 . C42 . C44 . 120.7(3) yes
C42 . C43 . H431 . 109.4 no
C42 . C43 . H432 . 109.4 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.6 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C42 . C44 . C45 . 118.6(3) yes
C42 . C44 . C55 . 119.8(3) yes
C45 . C44 . C55 . 121.6(3) yes
C44 . C45 . C46 . 118.6(3) yes
C44 . C45 . C54 . 122.2(3) yes
C46 . C45 . C54 . 119.2(3) yes
C45 . C46 . C47 . 120.2(3) yes
C45 . C46 . H461 . 119.7 no
C47 . C46 . H461 . 120.1 no
C46 . C47 . N1 . 121.6(3) yes
C46 . C47 . C48 . 122.2(2) yes
N1 . C47 . C48 . 116.2(2) yes
C47 . C48 . N2 . 116.1(2) yes
C47 . C48 . C53 . 122.7(2) yes
N2 . C48 . C53 . 121.2(3) yes
C48 . N2 . Cu1 . 114.61(17) yes
C48 . N2 . C50 . 118.3(2) yes
Cu1 . N2 . C50 . 126.92(17) yes
N2 . C50 . C51 . 123.4(3) yes
N2 . C50 . H501 . 118.1 no
C51 . C50 . H501 . 118.5 no
C50 . C51 . C52 . 118.0(3) yes
C50 . C51 . H511 . 121.0 no
C52 . C51 . H511 . 121.1 no
C51 . C52 . C53 . 119.5(2) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 120.3 no
C48 . C53 . C52 . 119.6(3) yes
C48 . C53 . H531 . 120.2 no
C52 . C53 . H531 . 120.2 no
C45 . C54 . H541 . 109.3 no
C45 . C54 . H542 . 109.5 no
H541 . C54 . H542 . 109.5 no
C45 . C54 . H543 . 109.6 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C44 . C55 . H551 . 109.2 no
C44 . C55 . H552 . 109.7 no
H551 . C55 . H552 . 109.5 no
C44 . C55 . H553 . 109.6 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
F4 . P3 . F5 . 91.00(18) yes
F4 . P3 . F3 . 90.5(2) yes
F5 . P3 . F3 . 176.6(2) yes
F4 . P3 . F6 . 174.3(3) yes
F5 . P3 . F6 . 90.18(16) yes
F3 . P3 . F6 . 87.99(19) yes
F4 . P3 . F1 . 90.5(2) yes
F5 . P3 . F1 . 85.8(2) yes
F3 . P3 . F1 . 91.2(3) yes
F6 . P3 . F1 . 84.0(2) yes
F4 . P3 . F2 . 98.0(3) yes
F5 . P3 . F2 . 92.8(3) yes
F3 . P3 . F2 . 90.0(3) yes
F6 . P3 . F2 . 87.6(3) yes
F1 . P3 . F2 . 171.4(3) 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
C43 . H432 . C22 . 147 0.95 2.48 3.318(4) yes
C43 . H433 . C4 . 151 0.95 2.54 3.405(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
0 2 0 x .
0 1 1 x .
0 2 1 x .
0 1 0 x .
1 0 4 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
