# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_SK038_123K
_audit_block_doi                 10.5517/cc1jr2zb
_database_code_depnum_ccdc_archive 'CCDC 1422372'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5TC03725E 2016
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2014-07-28
_audit_creation_method           CRYSTALS_ver_14.52

_oxford_structure_analysis_title 'sk038_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'S. Keller'



# start Validation Reply Form
_vrf_PLAT029_SK038_123K          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.946 Note
RESPONSE: data collection was optimized up to a resolution of 0.83 ang.
however, the intensity of the diffraction decayed with the resolution.
much longer exposure times were chosen for the high angle data and this
improved the results. furthermore, this is, by far, the best quality crystal of
the several that were tested.
;
#end of refcif 
_cell_length_a                   11.0240(10)
_cell_length_b                   15.0242(13)
_cell_length_c                   18.1498(16)
_cell_angle_alpha                109.274(4)
_cell_angle_beta                 96.649(3)
_cell_angle_gamma                109.556(3)
_cell_volume                     2586.0(2)

_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 = C50 H42 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.32 Fooo =   1101.60 Mu =     29.20 M =   1028.26
# Found Formula = C52.60 H48 Cl2 Cu1 F6 N2 O1.40 P3 
# Dc =      1.38 FOOO =   1101.60 Mu =     29.47 M =   1071.93

_chemical_formula_sum            'C52.60 H48 Cl2 Cu1 F6 N2 O1.40 P3'
_chemical_formula_moiety         'C52.60 H48 Cl2 Cu1 F6 N2 O1.40 P3'
_chemical_formula_weight         1071.93


_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1101.600
_exptl_absorpt_coefficient_mu    2.947

# Sheldrick geometric approximatio 0.74 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.86
_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        'SAINT (Siemens ,1995)'
_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            31667
_reflns_number_total             8960
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8960 
# Theoretical number of reflections is about 18931 


_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         68.215
_diffrn_measured_fraction_theta_max 0.946

_diffrn_reflns_theta_full        68.210
_diffrn_measured_fraction_theta_full 0.946


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -18
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_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         -1.29
_refine_diff_density_max         2.14


# 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         8916
_refine_ls_number_restraints     2
_refine_ls_number_parameters     615
_oxford_refine_ls_R_factor_ref   0.0673
_refine_ls_wR_factor_ref         0.1770
_refine_ls_goodness_of_fit_ref   1.0065
_refine_ls_shift/su_max          0.0006590
_refine_ls_shift/su_mean         0.0000265


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8921
_refine_ls_R_factor_all          0.0673
_refine_ls_wR_factor_all         0.1770

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8640
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_gt          0.1763

# 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: 
 10.4 15.9 7.57 1.92 
;

# 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 0.31696(4) 0.84019(3) 0.16504(3) 0.0194 1.0000 Uani . . . . . .
P2 P 0.38936(8) 0.89946(6) 0.30099(5) 0.0205 1.0000 Uani . . . . . .
N10 N 0.1372(3) 0.7179(2) 0.12312(17) 0.0270 1.0000 Uani . . . . . .
C13 C 0.0349(4) 0.7385(3) 0.1004(2) 0.0309 1.0000 Uani . . . . . .
C14 C -0.0965(4) 0.6620(3) 0.0728(2) 0.0395 1.0000 Uani . . . . . .
C15 C -0.1173(4) 0.5672(3) 0.0710(2) 0.0404 1.0000 Uani . . . . . .
C16 C -0.0089(4) 0.5444(3) 0.0937(2) 0.0362 1.0000 Uani . . . . . .
C17 C 0.1159(4) 0.6209(3) 0.1190(2) 0.0294 1.0000 Uani . . . . . .
C19 C 0.0653(4) 0.8443(3) 0.1064(2) 0.0326 1.0000 Uani . . . . . .
N20 N 0.1980(3) 0.9099(2) 0.13305(16) 0.0273 1.0000 Uani . . . . . .
C22 C 0.2334(4) 1.0072(3) 0.1413(2) 0.0353 1.0000 Uani . . . . . .
C23 C 0.3774(5) 1.0739(3) 0.1706(2) 0.0401 1.0000 Uani . . . . . .
C24 C 0.1386(5) 1.0460(4) 0.1238(3) 0.0496 1.0000 Uani . . . . . .
C25 C 0.0068(5) 0.9801(4) 0.0967(3) 0.0561 1.0000 Uani . . . . . .
C26 C -0.0312(5) 0.8795(4) 0.0875(3) 0.0472 1.0000 Uani . . . . . .
P29 P 0.47238(8) 0.81643(6) 0.09996(5) 0.0186 1.0000 Uani . . . . . .
C31 C 0.5554(3) 0.7439(2) 0.13308(19) 0.0215 1.0000 Uani . . . . . .
C32 C 0.4819(4) 0.6386(3) 0.1080(2) 0.0307 1.0000 Uani . . . . . .
C33 C 0.5338(4) 0.5785(3) 0.1344(3) 0.0385 1.0000 Uani . . . . . .
C34 C 0.6595(4) 0.6238(3) 0.1867(3) 0.0364 1.0000 Uani . . . . . .
C35 C 0.7322(4) 0.7271(3) 0.2111(2) 0.0372 1.0000 Uani . . . . . .
C36 C 0.6818(3) 0.7878(3) 0.1848(2) 0.0278 1.0000 Uani . . . . . .
C39 C 0.2858(3) 0.7114(2) -0.0485(2) 0.0220 1.0000 Uani . . . . . .
C40 C 0.4179(3) 0.7432(2) -0.00893(19) 0.0208 1.0000 Uani . . . . . .
C41 C 0.5041(3) 0.7156(2) -0.0534(2) 0.0238 1.0000 Uani . . . . . .
C42 C 0.4597(3) 0.6593(3) -0.1361(2) 0.0253 1.0000 Uani . . . . . .
C43 C 0.3279(4) 0.6280(3) -0.1747(2) 0.0277 1.0000 Uani . . . . . .
C44 C 0.2405(3) 0.6531(3) -0.1312(2) 0.0264 1.0000 Uani . . . . . .
O47 O 0.6277(2) 0.98311(16) 0.25320(13) 0.0218 1.0000 Uani . . . . . .
C48 C 0.6672(3) 1.0107(2) 0.19081(19) 0.0219 1.0000 Uani . . . . . .
C49 C 0.6059(3) 0.9367(2) 0.1129(2) 0.0216 1.0000 Uani . . . . . .
C50 C 0.6395(4) 0.9649(3) 0.0495(2) 0.0255 1.0000 Uani . . . . . .
C51 C 0.7311(4) 1.0630(3) 0.0657(2) 0.0287 1.0000 Uani . . . . . .
C52 C 0.7927(4) 1.1342(3) 0.1449(2) 0.0277 1.0000 Uani . . . . . .
C53 C 0.7611(3) 1.1089(2) 0.2095(2) 0.0248 1.0000 Uani . . . . . .
C54 C 0.8225(4) 1.1797(3) 0.2986(2) 0.0274 1.0000 Uani . . . . . .
C55 C 0.7101(4) 1.1616(3) 0.3407(2) 0.0254 1.0000 Uani . . . . . .
C56 C 0.6176(3) 1.0616(2) 0.31580(18) 0.0223 1.0000 Uani . . . . . .
C58 C 0.5102(3) 1.0330(3) 0.34875(19) 0.0238 1.0000 Uani . . . . . .
C59 C 0.4970(4) 1.1109(3) 0.4116(2) 0.0271 1.0000 Uani . . . . . .
C60 C 0.5875(4) 1.2117(3) 0.4380(2) 0.0310 1.0000 Uani . . . . . .
C63 C 0.2584(4) 0.8725(3) 0.4226(2) 0.0284 1.0000 Uani . . . . . .
C64 C 0.2612(3) 0.9005(3) 0.3562(2) 0.0242 1.0000 Uani . . . . . .
C67 C 0.1611(4) 0.9295(3) 0.3311(2) 0.0353 1.0000 Uani . . . . . .
C68 C 0.0624(4) 0.9312(4) 0.3717(2) 0.0419 1.0000 Uani . . . . . .
C69 C 0.0594(4) 0.9011(3) 0.4356(2) 0.0387 1.0000 Uani . . . . . .
C70 C 0.1569(4) 0.8725(3) 0.4612(2) 0.0367 1.0000 Uani . . . . . .
C71 C 0.6929(4) 1.2371(3) 0.4027(2) 0.0311 1.0000 Uani . . . . . .
C72 C 0.9272(4) 1.1465(3) 0.3329(2) 0.0341 1.0000 Uani . . . . . .
C73 C 0.8896(4) 1.2927(3) 0.3115(2) 0.0349 1.0000 Uani . . . . . .
C76 C 0.4716(3) 0.8296(3) 0.33809(19) 0.0222 1.0000 Uani . . . . . .
C78 C 0.4085(4) 0.7227(3) 0.3088(2) 0.0357 1.0000 Uani . . . . . .
C79 C 0.4657(5) 0.6667(3) 0.3362(3) 0.0472 1.0000 Uani . . . . . .
C80 C 0.5873(5) 0.7157(3) 0.3923(2) 0.0401 1.0000 Uani . . . . . .
C81 C 0.6517(4) 0.8211(3) 0.4210(2) 0.0340 1.0000 Uani . . . . . .
C82 C 0.5944(3) 0.8777(3) 0.3942(2) 0.0267 1.0000 Uani . . . . . .
P84 P 0.16951(9) 0.35952(7) 0.15737(6) 0.0308 1.0000 Uani . . . . . .
F85 F 0.3113(2) 0.4091(2) 0.22135(16) 0.0490 1.0000 Uani . . . . . .
F86 F 0.2203(2) 0.2866(2) 0.09413(15) 0.0481 1.0000 Uani . . . . . .
F89 F 0.1187(3) 0.2744(2) 0.19428(17) 0.0509 1.0000 Uani . . . . . .
F90 F 0.1169(3) 0.4308(2) 0.22054(17) 0.0521 1.0000 Uani . . . . . .
F92 F 0.0272(2) 0.30916(19) 0.09449(15) 0.0418 1.0000 Uani . . . . . .
F93 F 0.2217(3) 0.4458(2) 0.1229(2) 0.0579 1.0000 Uani . . . . . .
Cl95 Cl 1.0131(3) 1.41956(16) 0.56146(12) 0.1230 1.0000 Uani . . . . . .
C96 C 0.9333(8) 1.4043(5) 0.6348(4) 0.0843 1.0000 Uani . . . . . .
Cl97 Cl 1.01826(19) 1.37703(13) 0.70522(9) 0.0864 1.0000 Uani . . . . . .
C1 C 0.6958(10) 0.7259(8) 0.6173(6) 0.036(2) 0.4000 Uiso . . . . . .
O2 O 0.6705(8) 0.5964(6) 0.5149(5) 0.0517(19) 0.4000 Uiso D . . . . .
C4 C 0.6200(14) 0.4638(11) 0.3880(6) 0.061(3) 0.4000 Uiso D . . . . .
C5 C 0.7147(13) 0.6346(9) 0.5986(7) 0.050(3) 0.4000 Uiso . . . . . .
C6 C 0.6639(12) 0.4970(7) 0.4767(5) 0.050(3) 0.4000 Uiso D . . . . .
H141 H -0.1693 0.6771 0.0557 0.0474 1.0000 Uiso R . . . . .
H151 H -0.2053 0.5160 0.0543 0.0484 1.0000 Uiso R . . . . .
H161 H -0.0217 0.4777 0.0915 0.0435 1.0000 Uiso R . . . . .
H171 H 0.1902 0.6064 0.1343 0.0352 1.0000 Uiso R . . . . .
H231 H 0.3904 1.1411 0.1740 0.0481 1.0000 Uiso R . . . . .
H232 H 0.4109 1.0770 0.2224 0.0481 1.0000 Uiso R . . . . .
H233 H 0.4233 1.0464 0.1341 0.0481 1.0000 Uiso R . . . . .
H241 H 0.1651 1.1158 0.1305 0.0595 1.0000 Uiso R . . . . .
H251 H -0.0588 1.0045 0.0842 0.0673 1.0000 Uiso R . . . . .
H261 H -0.1225 0.8341 0.0684 0.0567 1.0000 Uiso R . . . . .
H321 H 0.3955 0.6075 0.0725 0.0368 1.0000 Uiso R . . . . .
H331 H 0.4833 0.5067 0.1167 0.0462 1.0000 Uiso R . . . . .
H341 H 0.6950 0.5835 0.2055 0.0436 1.0000 Uiso R . . . . .
H351 H 0.8186 0.7578 0.2465 0.0447 1.0000 Uiso R . . . . .
H361 H 0.7338 0.8592 0.2021 0.0334 1.0000 Uiso R . . . . .
H391 H 0.2261 0.7297 -0.0189 0.0264 1.0000 Uiso R . . . . .
H411 H 0.5941 0.7356 -0.0267 0.0286 1.0000 Uiso R . . . . .
H421 H 0.5197 0.6424 -0.1662 0.0304 1.0000 Uiso R . . . . .
H431 H 0.2972 0.5890 -0.2313 0.0332 1.0000 Uiso R . . . . .
H441 H 0.1497 0.6305 -0.1577 0.0316 1.0000 Uiso R . . . . .
H501 H 0.5995 0.9169 -0.0048 0.0306 1.0000 Uiso R . . . . .
H511 H 0.7521 1.0818 0.0222 0.0344 1.0000 Uiso R . . . . .
H521 H 0.8567 1.2004 0.1548 0.0333 1.0000 Uiso R . . . . .
H591 H 0.4257 1.0945 0.4362 0.0325 1.0000 Uiso R . . . . .
H601 H 0.5776 1.2640 0.4806 0.0372 1.0000 Uiso R . . . . .
H631 H 0.3262 0.8535 0.4412 0.0341 1.0000 Uiso R . . . . .
H671 H 0.1607 0.9481 0.2859 0.0424 1.0000 Uiso R . . . . .
H681 H -0.0036 0.9533 0.3554 0.0503 1.0000 Uiso R . . . . .
H691 H -0.0103 0.9002 0.4620 0.0464 1.0000 Uiso R . . . . .
H701 H 0.1550 0.8526 0.5058 0.0441 1.0000 Uiso R . . . . .
H711 H 0.7537 1.3068 0.4211 0.0373 1.0000 Uiso R . . . . .
H721 H 0.9665 1.1898 0.3884 0.0409 1.0000 Uiso R . . . . .
H722 H 0.9941 1.1520 0.3041 0.0409 1.0000 Uiso R . . . . .
H723 H 0.8852 1.0773 0.3273 0.0409 1.0000 Uiso R . . . . .
H731 H 0.9261 1.3337 0.3676 0.0419 1.0000 Uiso R . . . . .
H732 H 0.9586 1.3010 0.2843 0.0419 1.0000 Uiso R . . . . .
H733 H 0.8257 1.3136 0.2907 0.0419 1.0000 Uiso R . . . . .
H781 H 0.3253 0.6881 0.2696 0.0428 1.0000 Uiso R . . . . .
H791 H 0.4211 0.5940 0.3162 0.0566 1.0000 Uiso R . . . . .
H801 H 0.6263 0.6770 0.4110 0.0481 1.0000 Uiso R . . . . .
H811 H 0.7358 0.8551 0.4594 0.0408 1.0000 Uiso R . . . . .
H821 H 0.6396 0.9503 0.4144 0.0320 1.0000 Uiso R . . . . .
H961 H 0.9227 1.4660 0.6622 0.1012 1.0000 Uiso R . . . . .
H962 H 0.8483 1.3494 0.6096 0.1012 1.0000 Uiso R . . . . .
H11 H 0.7220 0.7629 0.6742 0.0437 0.4000 Uiso R . . . . .
H12 H 0.7478 0.7664 0.5928 0.0437 0.4000 Uiso R . . . . .
H13 H 0.6044 0.7106 0.5977 0.0437 0.4000 Uiso R . . . . .
H41 H 0.6153 0.3962 0.3618 0.0728 0.4000 Uiso R . . . . .
H42 H 0.6818 0.5094 0.3711 0.0728 0.4000 Uiso R . . . . .
H43 H 0.5346 0.4646 0.3744 0.0728 0.4000 Uiso R . . . . .
H51 H 0.8056 0.6466 0.6157 0.0602 0.4000 Uiso R . . . . .
H52 H 0.6622 0.5908 0.6207 0.0602 0.4000 Uiso R . . . . .
H61 H 0.7493 0.4963 0.4904 0.0600 0.4000 Uiso R . . . . .
H62 H 0.6022 0.4515 0.4937 0.0600 0.4000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10835(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 . 2.2662(9) yes
Cu1 . N10 . 2.042(3) yes
Cu1 . N20 . 2.073(3) yes
Cu1 . P29 . 2.2489(9) yes
P2 . C58 . 1.829(3) yes
P2 . C64 . 1.826(3) yes
P2 . C76 . 1.828(3) yes
N10 . C13 . 1.323(5) yes
N10 . C17 . 1.370(5) yes
C13 . C14 . 1.417(6) yes
C13 . C19 . 1.473(6) yes
C14 . C15 . 1.354(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.403(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.368(5) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C19 . N20 . 1.380(5) yes
C19 . C26 . 1.392(5) yes
N20 . C22 . 1.331(5) yes
C22 . C23 . 1.482(6) yes
C22 . C24 . 1.409(6) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.371(8) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.373(7) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
P29 . C31 . 1.832(3) yes
P29 . C40 . 1.823(3) yes
P29 . C49 . 1.829(3) yes
C31 . C32 . 1.396(5) yes
C31 . C36 . 1.390(5) yes
C32 . C33 . 1.393(5) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.386(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.370(6) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.390(5) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C39 . C40 . 1.389(5) yes
C39 . C44 . 1.390(5) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.395(4) yes
C41 . C42 . 1.387(5) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.383(5) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.385(5) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
O47 . C48 . 1.395(4) yes
O47 . C56 . 1.388(4) yes
C48 . C49 . 1.390(5) yes
C48 . C53 . 1.389(5) yes
C49 . C50 . 1.399(5) yes
C50 . C51 . 1.387(5) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.395(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.393(5) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.528(5) yes
C54 . C55 . 1.525(5) yes
C54 . C72 . 1.548(5) yes
C54 . C73 . 1.530(5) yes
C55 . C56 . 1.387(5) yes
C55 . C71 . 1.392(5) yes
C56 . C58 . 1.392(5) yes
C58 . C59 . 1.401(5) yes
C59 . C60 . 1.385(5) yes
C59 . H591 . 0.950 no
C60 . C71 . 1.395(5) yes
C60 . H601 . 0.950 no
C63 . C64 . 1.401(5) yes
C63 . C70 . 1.387(5) yes
C63 . H631 . 0.950 no
C64 . C67 . 1.397(5) yes
C67 . C68 . 1.386(5) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.377(6) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.372(6) yes
C69 . H691 . 0.950 no
C70 . H701 . 0.950 no
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C72 . H723 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 no
C76 . C78 . 1.395(5) yes
C76 . C82 . 1.390(5) yes
C78 . C79 . 1.384(6) yes
C78 . H781 . 0.950 no
C79 . C80 . 1.380(6) yes
C79 . H791 . 0.950 no
C80 . C81 . 1.378(6) yes
C80 . H801 . 0.950 no
C81 . C82 . 1.386(5) yes
C81 . H811 . 0.950 no
C82 . H821 . 0.950 no
P84 . F85 . 1.605(3) yes
P84 . F86 . 1.600(2) yes
P84 . F89 . 1.603(3) yes
P84 . F90 . 1.599(2) yes
P84 . F92 . 1.599(2) yes
P84 . F93 . 1.588(3) yes
Cl95 . C96 . 1.714(7) yes
C96 . Cl97 . 1.732(8) yes
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C1 . C5 . 1.393(15) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
O2 . C5 . 1.393(15) yes
O2 . C6 . 1.395(5) yes
C4 . C6 . 1.485(5) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 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
P2 . Cu1 . N10 . 110.97(8) yes
P2 . Cu1 . N20 . 111.07(8) yes
N10 . Cu1 . N20 . 80.97(12) yes
P2 . Cu1 . P29 . 113.38(3) yes
N10 . Cu1 . P29 . 115.10(8) yes
N20 . Cu1 . P29 . 121.22(8) yes
Cu1 . P2 . C58 . 114.30(11) yes
Cu1 . P2 . C64 . 115.49(11) yes
C58 . P2 . C64 . 102.47(15) yes
Cu1 . P2 . C76 . 115.70(10) yes
C58 . P2 . C76 . 103.78(15) yes
C64 . P2 . C76 . 103.41(15) yes
Cu1 . N10 . C13 . 114.6(2) yes
Cu1 . N10 . C17 . 125.9(2) yes
C13 . N10 . C17 . 119.5(3) yes
N10 . C13 . C14 . 120.8(4) yes
N10 . C13 . C19 . 116.5(3) yes
C14 . C13 . C19 . 122.6(3) yes
C13 . C14 . C15 . 119.4(4) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 120.0(4) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 118.1(4) yes
C15 . C16 . H161 . 120.9 no
C17 . C16 . H161 . 120.9 no
N10 . C17 . C16 . 122.2(3) yes
N10 . C17 . H171 . 118.9 no
C16 . C17 . H171 . 118.9 no
C13 . C19 . N20 . 116.1(3) yes
C13 . C19 . C26 . 123.8(4) yes
N20 . C19 . C26 . 120.1(4) yes
C19 . N20 . Cu1 . 111.6(2) yes
C19 . N20 . C22 . 119.7(3) yes
Cu1 . N20 . C22 . 128.4(3) yes
N20 . C22 . C23 . 117.1(3) yes
N20 . C22 . C24 . 121.8(4) yes
C23 . C22 . C24 . 121.1(4) yes
C22 . C23 . H231 . 109.5 no
C22 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . C25 . 118.2(4) yes
C22 . C24 . H241 . 120.9 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . C26 . 120.7(4) yes
C24 . C25 . H251 . 119.6 no
C26 . C25 . H251 . 119.6 no
C19 . C26 . C25 . 119.5(4) yes
C19 . C26 . H261 . 120.3 no
C25 . C26 . H261 . 120.3 no
Cu1 . P29 . C31 . 113.34(10) yes
Cu1 . P29 . C40 . 117.69(11) yes
C31 . P29 . C40 . 101.42(14) yes
Cu1 . P29 . C49 . 113.30(10) yes
C31 . P29 . C49 . 105.56(15) yes
C40 . P29 . C49 . 104.10(14) yes
P29 . C31 . C32 . 116.8(2) yes
P29 . C31 . C36 . 124.4(3) yes
C32 . C31 . C36 . 118.7(3) yes
C31 . C32 . C33 . 120.8(3) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 119.6(4) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 119.7(3) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 121.2(3) yes
C34 . C35 . H351 . 119.4 no
C36 . C35 . H351 . 119.4 no
C31 . C36 . C35 . 120.0(3) yes
C31 . C36 . H361 . 120.0 no
C35 . C36 . H361 . 120.0 no
C40 . C39 . C44 . 120.4(3) yes
C40 . C39 . H391 . 119.8 no
C44 . C39 . H391 . 119.8 no
P29 . C40 . C39 . 119.1(2) yes
P29 . C40 . C41 . 121.9(2) yes
C39 . C40 . C41 . 119.0(3) yes
C40 . C41 . C42 . 120.7(3) yes
C40 . C41 . H411 . 119.6 no
C42 . C41 . H411 . 119.6 no
C41 . C42 . C43 . 119.7(3) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 120.3(3) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.9 no
C39 . C44 . C43 . 119.9(3) yes
C39 . C44 . H441 . 120.0 no
C43 . C44 . H441 . 120.0 no
C48 . O47 . C56 . 114.1(2) yes
O47 . C48 . C49 . 116.4(3) yes
O47 . C48 . C53 . 119.2(3) yes
C49 . C48 . C53 . 124.4(3) yes
P29 . C49 . C48 . 117.9(2) yes
P29 . C49 . C50 . 124.5(3) yes
C48 . C49 . C50 . 117.1(3) yes
C49 . C50 . C51 . 120.2(3) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 119.9 no
C50 . C51 . C52 . 120.9(3) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 120.5(3) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 119.8 no
C52 . C53 . C48 . 116.9(3) yes
C52 . C53 . C54 . 125.4(3) yes
C48 . C53 . C54 . 117.7(3) yes
C53 . C54 . C55 . 106.5(3) yes
C53 . C54 . C72 . 108.3(3) yes
C55 . C54 . C72 . 108.6(3) yes
C53 . C54 . C73 . 112.5(3) yes
C55 . C54 . C73 . 111.8(3) yes
C72 . C54 . C73 . 109.1(3) yes
C54 . C55 . C56 . 117.4(3) yes
C54 . C55 . C71 . 125.5(3) yes
C56 . C55 . C71 . 117.1(3) yes
O47 . C56 . C55 . 119.9(3) yes
O47 . C56 . C58 . 116.0(3) yes
C55 . C56 . C58 . 124.1(3) yes
P2 . C58 . C56 . 117.6(2) yes
P2 . C58 . C59 . 124.9(3) yes
C56 . C58 . C59 . 117.2(3) yes
C58 . C59 . C60 . 120.3(3) yes
C58 . C59 . H591 . 119.8 no
C60 . C59 . H591 . 119.8 no
C59 . C60 . C71 . 120.6(3) yes
C59 . C60 . H601 . 119.7 no
C71 . C60 . H601 . 119.7 no
C64 . C63 . C70 . 120.2(3) yes
C64 . C63 . H631 . 119.9 no
C70 . C63 . H631 . 119.9 no
P2 . C64 . C63 . 122.7(3) yes
P2 . C64 . C67 . 118.9(3) yes
C63 . C64 . C67 . 118.5(3) yes
C64 . C67 . C68 . 120.4(4) yes
C64 . C67 . H671 . 119.8 no
C68 . C67 . H671 . 119.8 no
C67 . C68 . C69 . 120.3(4) yes
C67 . C68 . H681 . 119.8 no
C69 . C68 . H681 . 119.8 no
C68 . C69 . C70 . 120.1(3) yes
C68 . C69 . H691 . 120.0 no
C70 . C69 . H691 . 120.0 no
C63 . C70 . C69 . 120.5(4) yes
C63 . C70 . H701 . 119.8 no
C69 . C70 . H701 . 119.7 no
C60 . C71 . C55 . 120.7(3) yes
C60 . C71 . H711 . 119.6 no
C55 . C71 . H711 . 119.6 no
C54 . C72 . H721 . 109.5 no
C54 . C72 . H722 . 109.5 no
H721 . C72 . H722 . 109.5 no
C54 . C72 . H723 . 109.5 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no
C54 . C73 . H731 . 109.5 no
C54 . C73 . H732 . 109.5 no
H731 . C73 . H732 . 109.5 no
C54 . C73 . H733 . 109.5 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 no
P2 . C76 . C78 . 118.6(3) yes
P2 . C76 . C82 . 123.2(3) yes
C78 . C76 . C82 . 118.2(3) yes
C76 . C78 . C79 . 120.7(4) yes
C76 . C78 . H781 . 119.6 no
C79 . C78 . H781 . 119.6 no
C78 . C79 . C80 . 120.4(4) yes
C78 . C79 . H791 . 119.8 no
C80 . C79 . H791 . 119.8 no
C79 . C80 . C81 . 119.6(3) yes
C79 . C80 . H801 . 120.2 no
C81 . C80 . H801 . 120.2 no
C80 . C81 . C82 . 120.3(4) yes
C80 . C81 . H811 . 119.9 no
C82 . C81 . H811 . 119.9 no
C76 . C82 . C81 . 120.8(3) yes
C76 . C82 . H821 . 119.6 no
C81 . C82 . H821 . 119.6 no
F85 . P84 . F86 . 90.11(13) yes
F85 . P84 . F89 . 89.13(15) yes
F86 . P84 . F89 . 90.17(15) yes
F85 . P84 . F90 . 90.35(14) yes
F86 . P84 . F90 . 179.07(15) yes
F89 . P84 . F90 . 89.04(15) yes
F85 . P84 . F92 . 179.06(15) yes
F86 . P84 . F92 . 90.14(13) yes
F89 . P84 . F92 . 89.96(14) yes
F90 . P84 . F92 . 89.38(14) yes
F85 . P84 . F93 . 89.80(16) yes
F86 . P84 . F93 . 90.66(16) yes
F89 . P84 . F93 . 178.64(17) yes
F90 . P84 . F93 . 90.14(16) yes
F92 . P84 . F93 . 91.11(15) yes
Cl95 . C96 . Cl97 . 113.5(5) yes
Cl95 . C96 . H961 . 108.5 no
Cl97 . C96 . H961 . 108.4 no
Cl95 . C96 . H962 . 108.4 no
Cl97 . C96 . H962 . 108.4 no
H961 . C96 . H962 . 109.5 no
C5 . C1 . H11 . 109.5 no
C5 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
C5 . C1 . H13 . 109.4 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C5 . O2 . C6 . 112.8(8) yes
C6 . C4 . H41 . 109.5 no
C6 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C6 . C4 . H43 . 109.4 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C1 . C5 . O2 . 98.4(9) yes
C1 . C5 . H51 . 112.1 no
O2 . C5 . H51 . 112.1 no
C1 . C5 . H52 . 112.3 no
O2 . C5 . H52 . 112.2 no
H51 . C5 . H52 . 109.5 no
C4 . C6 . O2 . 109.2(9) yes
C4 . C6 . H61 . 109.5 no
O2 . C6 . H61 . 109.5 no
C4 . C6 . H62 . 109.6 no
O2 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 109.5 no


####################################################################### 
# 
# 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_SK039_123K
_audit_block_doi                 10.5517/cc1jr30d
_database_code_depnum_ccdc_archive 'CCDC 1422373'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5TC03725E 2016
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2014-08-04
_audit_creation_method           CRYSTALS_ver_14.52

_oxford_structure_analysis_title 'SK039_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        S.Keller


# start Validation Reply Form
_vrf_PLAT029_SK039_123K          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.953 Note
RESPONSE: The diffraction was weak at high angles. higher exposures were used
to minimize the problem. This was, by far, the best crystal of the several that
have been attempted.
;
#end of refcif 
_cell_length_a                   11.3520(7)
_cell_length_b                   14.0919(9)
_cell_length_c                   14.8225(10)
_cell_angle_alpha                89.240(2)
_cell_angle_beta                 68.865(2)
_cell_angle_gamma                88.481(2)
_cell_volume                     2210.88(15)

_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 = C51 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.46 Fooo =   1000.00 Mu =     22.94 M =    971.38
# Found Formula = C51 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.46 FOOO =   1000.00 Mu =     22.94 M =    971.38

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


_cell_measurement_reflns_used    9796
_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          0.090
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    2.294

# Sheldrick geometric approximatio 0.76 0.81 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.81
_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        'SAINT (Siemens ,1995)'
_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            36576
_reflns_number_total             7980
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7980 
# Theoretical number of reflections is about 16757 


_diffrn_reflns_theta_min         3.137
_diffrn_reflns_theta_max         69.948
_diffrn_measured_fraction_theta_max 0.953

_diffrn_reflns_theta_full        69.940
_diffrn_measured_fraction_theta_full 0.953


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -12
_reflns_limit_h_max              13
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_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         -0.78
_refine_diff_density_max         1.66


# 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         7931
_refine_ls_number_restraints     0
_refine_ls_number_parameters     577
_oxford_refine_ls_R_factor_ref   0.0562
_refine_ls_wR_factor_ref         0.1385
_refine_ls_goodness_of_fit_ref   0.8779
_refine_ls_shift/su_max          0.0004521
_refine_ls_shift/su_mean         0.0000271


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7945
_refine_ls_R_factor_all          0.0563
_refine_ls_wR_factor_all         0.1386

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7676
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_gt          0.1380

# 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: 
 8.61 13.0 6.08 1.53 
;

# 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 0.18083(3) 0.73294(2) 0.25459(3) 0.0158 1.0000 Uani . . . . . .
P2 P -0.01834(6) 0.73839(4) 0.37266(4) 0.0147 1.0000 Uani . . . . . .
C3 C -0.1251(2) 0.82854(18) 0.35261(18) 0.0171 1.0000 Uani . . . . . .
C4 C -0.1939(3) 0.8975(2) 0.4195(2) 0.0226 1.0000 Uani . . . . . .
C5 C -0.2659(3) 0.9660(2) 0.3926(2) 0.0253 1.0000 Uani . . . . . .
C6 C -0.2758(3) 0.96453(19) 0.3020(2) 0.0210 1.0000 Uani . . . . . .
C7 C -0.2118(2) 0.89500(18) 0.23492(18) 0.0179 1.0000 Uani . . . . . .
C8 C -0.1341(2) 0.83176(17) 0.26186(18) 0.0168 1.0000 Uani . . . . . .
O9 O -0.05955(17) 0.76591(12) 0.19543(12) 0.0163 1.0000 Uani . . . . . .
C10 C -0.0151(2) 0.79676(17) 0.10050(18) 0.0160 1.0000 Uani . . . . . .
C11 C 0.1077(2) 0.76881(18) 0.04279(19) 0.0181 1.0000 Uani . . . . . .
P12 P 0.20305(6) 0.69997(4) 0.09922(4) 0.0159 1.0000 Uani . . . . . .
C13 C 0.3660(3) 0.7249(2) 0.02178(19) 0.0206 1.0000 Uani . . . . . .
C14 C 0.4006(3) 0.8178(2) -0.0082(2) 0.0268 1.0000 Uani . . . . . .
C15 C 0.5262(3) 0.8391(3) -0.0574(2) 0.0348 1.0000 Uani . . . . . .
C16 C 0.6189(3) 0.7688(3) -0.0763(2) 0.0376 1.0000 Uani . . . . . .
C17 C 0.5864(3) 0.6770(3) -0.0463(2) 0.0368 1.0000 Uani . . . . . .
C18 C 0.4609(3) 0.6546(2) 0.0027(2) 0.0291 1.0000 Uani . . . . . .
C19 C 0.1742(2) 0.58050(19) 0.06521(19) 0.0196 1.0000 Uani . . . . . .
C20 C 0.2277(3) 0.5475(2) -0.0298(2) 0.0246 1.0000 Uani . . . . . .
C21 C 0.1952(3) 0.4595(2) -0.0533(2) 0.0302 1.0000 Uani . . . . . .
C22 C 0.1094(3) 0.4042(2) 0.0161(2) 0.0294 1.0000 Uani . . . . . .
C23 C 0.0543(3) 0.4371(2) 0.1102(2) 0.0272 1.0000 Uani . . . . . .
C24 C 0.0869(3) 0.5249(2) 0.1346(2) 0.0231 1.0000 Uani . . . . . .
C25 C 0.1484(3) 0.79081(19) -0.05523(19) 0.0214 1.0000 Uani . . . . . .
C26 C 0.0709(3) 0.8438(2) -0.0926(2) 0.0249 1.0000 Uani . . . . . .
C27 C -0.0484(3) 0.8760(2) -0.0315(2) 0.0228 1.0000 Uani . . . . . .
C28 C -0.0942(2) 0.85155(18) 0.06613(19) 0.0184 1.0000 Uani . . . . . .
C29 C -0.2265(2) 0.87680(18) 0.13813(19) 0.0186 1.0000 Uani . . . . . .
C30 C -0.3106(3) 0.78934(19) 0.1512(2) 0.0218 1.0000 Uani . . . . . .
C31 C -0.2886(3) 0.9607(2) 0.1043(2) 0.0244 1.0000 Uani . . . . . .
C32 C -0.0981(2) 0.62623(18) 0.37771(18) 0.0173 1.0000 Uani . . . . . .
C33 C -0.2003(3) 0.6143(2) 0.3482(2) 0.0239 1.0000 Uani . . . . . .
C34 C -0.2434(3) 0.5241(2) 0.3426(2) 0.0272 1.0000 Uani . . . . . .
C35 C -0.1872(3) 0.4447(2) 0.3683(2) 0.0274 1.0000 Uani . . . . . .
C36 C -0.0882(3) 0.4562(2) 0.3999(2) 0.0263 1.0000 Uani . . . . . .
C37 C -0.0427(3) 0.54603(19) 0.40342(19) 0.0221 1.0000 Uani . . . . . .
C38 C -0.0375(2) 0.75630(18) 0.49944(18) 0.0172 1.0000 Uani . . . . . .
C39 C -0.1434(3) 0.72568(19) 0.57493(19) 0.0211 1.0000 Uani . . . . . .
C40 C -0.1525(3) 0.7370(2) 0.6705(2) 0.0244 1.0000 Uani . . . . . .
C41 C -0.0557(3) 0.7788(2) 0.69083(19) 0.0250 1.0000 Uani . . . . . .
C42 C 0.0490(3) 0.8108(2) 0.6162(2) 0.0281 1.0000 Uani . . . . . .
C43 C 0.0575(3) 0.8003(2) 0.5210(2) 0.0236 1.0000 Uani . . . . . .
N44 N 0.2703(2) 0.85180(15) 0.27926(15) 0.0172 1.0000 Uani . . . . . .
C45 C 0.3463(2) 0.83210(18) 0.32961(18) 0.0175 1.0000 Uani . . . . . .
C46 C 0.3654(2) 0.72971(19) 0.34792(18) 0.0184 1.0000 Uani . . . . . .
N47 N 0.3157(2) 0.66704(15) 0.30361(15) 0.0177 1.0000 Uani . . . . . .
C48 C 0.3387(3) 0.57385(19) 0.3117(2) 0.0220 1.0000 Uani . . . . . .
C49 C 0.4046(3) 0.5405(2) 0.3688(2) 0.0284 1.0000 Uani . . . . . .
C50 C 0.4476(3) 0.6044(2) 0.4186(2) 0.0316 1.0000 Uani . . . . . .
C51 C 0.4299(3) 0.7002(2) 0.4077(2) 0.0262 1.0000 Uani . . . . . .
C52 C 0.2930(3) 0.5058(2) 0.2558(2) 0.0308 1.0000 Uani . . . . . .
C53 C 0.4025(3) 0.9028(2) 0.3632(2) 0.0234 1.0000 Uani . . . . . .
C54 C 0.3803(3) 0.9972(2) 0.3447(2) 0.0272 1.0000 Uani . . . . . .
C55 C 0.3030(3) 1.0173(2) 0.2933(2) 0.0265 1.0000 Uani . . . . . .
C56 C 0.2482(3) 0.94405(19) 0.26175(19) 0.0212 1.0000 Uani . . . . . .
C57 C 0.1606(3) 0.9635(2) 0.2082(2) 0.0301 1.0000 Uani . . . . . .
P58 P 0.43605(7) 0.75401(5) 0.68220(5) 0.0241 1.0000 Uani . . . . . .
F59 F 0.4639(2) 0.66812(14) 0.60781(15) 0.0485 1.0000 Uani . . . . . .
F60 F 0.4577(3) 0.83074(16) 0.59713(16) 0.0665 1.0000 Uani . . . . . .
F61 F 0.40867(19) 0.83970(13) 0.75728(13) 0.0384 1.0000 Uani . . . . . .
F62 F 0.2905(2) 0.7555(2) 0.6981(3) 0.0824 1.0000 Uani . . . . . .
F63 F 0.4107(4) 0.68109(17) 0.76826(18) 0.0827 1.0000 Uani . . . . . .
F64 F 0.5782(2) 0.7578(3) 0.6697(3) 0.0931 1.0000 Uani . . . . . .
H41 H -0.1914 0.8976 0.4829 0.0272 1.0000 Uiso R . . . . .
H51 H -0.3090 1.0145 0.4370 0.0303 1.0000 Uiso R . . . . .
H61 H -0.3266 1.0113 0.2855 0.0252 1.0000 Uiso R . . . . .
H141 H 0.3376 0.8668 0.0052 0.0322 1.0000 Uiso R . . . . .
H151 H 0.5486 0.9023 -0.0781 0.0418 1.0000 Uiso R . . . . .
H161 H 0.7049 0.7838 -0.1098 0.0452 1.0000 Uiso R . . . . .
H171 H 0.6502 0.6287 -0.0593 0.0442 1.0000 Uiso R . . . . .
H181 H 0.4395 0.5912 0.0235 0.0349 1.0000 Uiso R . . . . .
H201 H 0.2861 0.5853 -0.0781 0.0295 1.0000 Uiso R . . . . .
H211 H 0.2324 0.4370 -0.1178 0.0363 1.0000 Uiso R . . . . .
H221 H 0.0882 0.3438 -0.0006 0.0353 1.0000 Uiso R . . . . .
H231 H -0.0056 0.3997 0.1579 0.0326 1.0000 Uiso R . . . . .
H241 H 0.0493 0.5471 0.1992 0.0277 1.0000 Uiso R . . . . .
H251 H 0.2296 0.7696 -0.0971 0.0257 1.0000 Uiso R . . . . .
H261 H 0.0992 0.8580 -0.1598 0.0299 1.0000 Uiso R . . . . .
H271 H -0.0987 0.9150 -0.0568 0.0274 1.0000 Uiso R . . . . .
H301 H -0.3214 0.7763 0.0920 0.0262 1.0000 Uiso R . . . . .
H302 H -0.3907 0.8020 0.2001 0.0262 1.0000 Uiso R . . . . .
H303 H -0.2714 0.7360 0.1697 0.0262 1.0000 Uiso R . . . . .
H311 H -0.2955 0.9458 0.0441 0.0294 1.0000 Uiso R . . . . .
H312 H -0.2385 1.0152 0.0969 0.0294 1.0000 Uiso R . . . . .
H313 H -0.3704 0.9731 0.1509 0.0294 1.0000 Uiso R . . . . .
H331 H -0.2407 0.6682 0.3319 0.0287 1.0000 Uiso R . . . . .
H341 H -0.3118 0.5166 0.3209 0.0327 1.0000 Uiso R . . . . .
H351 H -0.2168 0.3831 0.3641 0.0330 1.0000 Uiso R . . . . .
H361 H -0.0508 0.4024 0.4193 0.0316 1.0000 Uiso R . . . . .
H371 H 0.0271 0.5529 0.4236 0.0265 1.0000 Uiso R . . . . .
H391 H -0.2098 0.6969 0.5614 0.0253 1.0000 Uiso R . . . . .
H401 H -0.2253 0.7161 0.7218 0.0293 1.0000 Uiso R . . . . .
H411 H -0.0613 0.7854 0.7560 0.0300 1.0000 Uiso R . . . . .
H421 H 0.1151 0.8400 0.6299 0.0338 1.0000 Uiso R . . . . .
H431 H 0.1291 0.8233 0.4699 0.0283 1.0000 Uiso R . . . . .
H491 H 0.4198 0.4743 0.3736 0.0341 1.0000 Uiso R . . . . .
H501 H 0.4894 0.5824 0.4603 0.0379 1.0000 Uiso R . . . . .
H511 H 0.4609 0.7452 0.4402 0.0315 1.0000 Uiso R . . . . .
H521 H 0.3153 0.4428 0.2680 0.0371 1.0000 Uiso R . . . . .
H522 H 0.3308 0.5193 0.1887 0.0371 1.0000 Uiso R . . . . .
H523 H 0.2037 0.5120 0.2752 0.0371 1.0000 Uiso R . . . . .
H531 H 0.4556 0.8868 0.3984 0.0281 1.0000 Uiso R . . . . .
H541 H 0.4177 1.0468 0.3670 0.0327 1.0000 Uiso R . . . . .
H551 H 0.2872 1.0814 0.2793 0.0318 1.0000 Uiso R . . . . .
H571 H 0.1525 1.0300 0.2003 0.0362 1.0000 Uiso R . . . . .
H572 H 0.0801 0.9385 0.2439 0.0362 1.0000 Uiso R . . . . .
H573 H 0.1938 0.9342 0.1465 0.0362 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12328(6)
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 . 2.3068(7) yes
Cu1 . P12 . 2.2774(7) yes
Cu1 . N44 . 2.085(2) yes
Cu1 . N47 . 2.108(2) yes
P2 . C3 . 1.827(3) yes
P2 . C32 . 1.830(3) yes
P2 . C38 . 1.832(3) yes
C3 . C4 . 1.402(4) yes
C3 . C8 . 1.385(4) yes
C4 . C5 . 1.393(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.388(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.394(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.391(4) yes
C7 . C29 . 1.528(3) yes
C8 . O9 . 1.389(3) yes
O9 . C10 . 1.381(3) yes
C10 . C11 . 1.397(4) yes
C10 . C28 . 1.394(4) yes
C11 . P12 . 1.841(3) yes
C11 . C25 . 1.390(4) yes
P12 . C13 . 1.832(3) yes
P12 . C19 . 1.835(3) yes
C13 . C14 . 1.397(4) yes
C13 . C18 . 1.398(4) yes
C14 . C15 . 1.386(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.380(5) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.379(5) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.388(4) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.397(4) yes
C19 . C24 . 1.393(4) yes
C20 . C21 . 1.388(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.383(5) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.388(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.388(4) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.394(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.398(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.391(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.532(4) yes
C29 . C30 . 1.546(4) yes
C29 . C31 . 1.530(4) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . C33 . 1.394(4) yes
C32 . C37 . 1.394(4) yes
C33 . C34 . 1.388(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.389(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.379(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 . 1.388(4) yes
C38 . C43 . 1.392(4) yes
C39 . C40 . 1.393(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.387(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.381(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.389(4) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
N44 . C45 . 1.350(3) yes
N44 . C56 . 1.357(3) yes
C45 . C46 . 1.489(4) yes
C45 . C53 . 1.387(4) yes
C46 . N47 . 1.356(3) yes
C46 . C51 . 1.391(4) yes
N47 . C48 . 1.344(3) yes
C48 . C49 . 1.387(4) yes
C48 . C52 . 1.495(4) yes
C49 . C50 . 1.377(5) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.376(4) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . C54 . 1.390(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.376(4) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.389(4) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.497(4) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
P58 . F59 . 1.595(2) yes
P58 . F60 . 1.604(2) yes
P58 . F61 . 1.5999(19) yes
P58 . F62 . 1.582(2) yes
P58 . F63 . 1.576(2) yes
P58 . F64 . 1.559(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Cu1 . P12 . 119.47(3) yes
P2 . Cu1 . N44 . 105.00(6) yes
P12 . Cu1 . N44 . 118.00(6) yes
P2 . Cu1 . N47 . 112.36(6) yes
P12 . Cu1 . N47 . 115.44(6) yes
N44 . Cu1 . N47 . 79.66(9) yes
Cu1 . P2 . C3 . 114.46(9) yes
Cu1 . P2 . C32 . 110.55(8) yes
C3 . P2 . C32 . 104.57(12) yes
Cu1 . P2 . C38 . 120.14(9) yes
C3 . P2 . C38 . 103.06(11) yes
C32 . P2 . C38 . 102.34(12) yes
P2 . C3 . C4 . 125.7(2) yes
P2 . C3 . C8 . 117.07(19) yes
C4 . C3 . C8 . 117.2(2) yes
C3 . C4 . C5 . 119.7(2) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 121.2(2) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 120.5(2) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 116.7(2) yes
C6 . C7 . C29 . 126.3(2) yes
C8 . C7 . C29 . 116.8(2) yes
C7 . C8 . C3 . 124.5(2) yes
C7 . C8 . O9 . 119.6(2) yes
C3 . C8 . O9 . 115.9(2) yes
C8 . O9 . C10 . 114.97(19) yes
O9 . C10 . C11 . 117.3(2) yes
O9 . C10 . C28 . 119.4(2) yes
C11 . C10 . C28 . 123.2(2) yes
C10 . C11 . P12 . 118.39(19) yes
C10 . C11 . C25 . 117.7(2) yes
P12 . C11 . C25 . 123.8(2) yes
C11 . P12 . Cu1 . 118.82(8) yes
C11 . P12 . C13 . 103.60(12) yes
Cu1 . P12 . C13 . 107.91(8) yes
C11 . P12 . C19 . 98.67(11) yes
Cu1 . P12 . C19 . 120.71(9) yes
C13 . P12 . C19 . 105.20(12) yes
P12 . C13 . C14 . 120.1(2) yes
P12 . C13 . C18 . 120.8(2) yes
C14 . C13 . C18 . 118.5(3) yes
C13 . C14 . C15 . 120.5(3) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 120.4(3) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C17 . 119.8(3) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.5(3) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.8 no
C13 . C18 . C17 . 120.3(3) yes
C13 . C18 . H181 . 119.8 no
C17 . C18 . H181 . 119.8 no
P12 . C19 . C20 . 122.0(2) yes
P12 . C19 . C24 . 118.5(2) yes
C20 . C19 . C24 . 119.2(2) yes
C19 . C20 . C21 . 119.8(3) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 120.7(3) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . C23 . 119.8(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 119.9(3) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 120.5(3) yes
C19 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 119.7 no
C11 . C25 . C26 . 120.5(3) yes
C11 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 120.2(3) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 120.7(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.7 no
C10 . C28 . C27 . 117.5(2) yes
C10 . C28 . C29 . 117.3(2) yes
C27 . C28 . C29 . 125.2(2) yes
C28 . C29 . C7 . 106.4(2) yes
C28 . C29 . C30 . 108.6(2) yes
C7 . C29 . C30 . 107.6(2) yes
C28 . C29 . C31 . 112.7(2) yes
C7 . C29 . C31 . 112.8(2) yes
C30 . C29 . C31 . 108.5(2) yes
C29 . C30 . H301 . 109.5 no
C29 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C29 . C31 . H311 . 109.5 no
C29 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.5 no
C29 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C32 . C33 . 124.8(2) yes
P2 . C32 . C37 . 116.3(2) yes
C33 . C32 . C37 . 118.5(2) yes
C32 . C33 . C34 . 120.4(3) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 120.6(3) yes
C33 . C34 . H341 . 119.7 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 119.4(3) yes
C34 . C35 . H351 . 120.3 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 120.3(3) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 119.8 no
C32 . C37 . C36 . 120.8(3) yes
C32 . C37 . H371 . 119.6 no
C36 . C37 . H371 . 119.6 no
P2 . C38 . C39 . 121.8(2) yes
P2 . C38 . C43 . 119.3(2) yes
C39 . C38 . C43 . 118.9(2) yes
C38 . C39 . C40 . 120.3(3) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 119.9 no
C39 . C40 . C41 . 120.2(3) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . C42 . 119.9(3) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 119.9(3) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.0 no
C38 . C43 . C42 . 120.8(3) yes
C38 . C43 . H431 . 119.6 no
C42 . C43 . H431 . 119.6 no
Cu1 . N44 . C45 . 113.37(17) yes
Cu1 . N44 . C56 . 127.52(18) yes
C45 . N44 . C56 . 118.5(2) yes
N44 . C45 . C46 . 116.0(2) yes
N44 . C45 . C53 . 122.2(2) yes
C46 . C45 . C53 . 121.7(2) yes
C45 . C46 . N47 . 116.3(2) yes
C45 . C46 . C51 . 121.8(2) yes
N47 . C46 . C51 . 122.0(2) yes
C46 . N47 . Cu1 . 111.62(17) yes
C46 . N47 . C48 . 118.6(2) yes
Cu1 . N47 . C48 . 128.57(18) yes
N47 . C48 . C49 . 121.8(3) yes
N47 . C48 . C52 . 118.2(2) yes
C49 . C48 . C52 . 120.1(3) yes
C48 . C49 . C50 . 119.2(3) yes
C48 . C49 . H491 . 120.4 no
C50 . C49 . H491 . 120.4 no
C49 . C50 . C51 . 119.8(3) yes
C49 . C50 . H501 . 120.1 no
C51 . C50 . H501 . 120.1 no
C46 . C51 . C50 . 118.5(3) yes
C46 . C51 . H511 . 120.7 no
C50 . C51 . H511 . 120.7 no
C48 . C52 . H521 . 109.5 no
C48 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.5 no
C48 . C52 . H523 . 109.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C45 . C53 . C54 . 119.2(3) yes
C45 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 118.6(3) yes
C53 . C54 . H541 . 120.7 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 120.0(3) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 120.0 no
C55 . C56 . N44 . 121.4(3) yes
C55 . C56 . C57 . 121.4(3) yes
N44 . C56 . C57 . 117.1(2) yes
C56 . C57 . H571 . 109.5 no
C56 . C57 . H572 . 109.5 no
H571 . C57 . H572 . 109.5 no
C56 . C57 . H573 . 109.5 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
F59 . P58 . F60 . 91.71(12) yes
F59 . P58 . F61 . 179.56(11) yes
F60 . P58 . F61 . 88.65(11) yes
F59 . P58 . F62 . 91.72(14) yes
F60 . P58 . F62 . 88.93(19) yes
F61 . P58 . F62 . 88.55(13) yes
F59 . P58 . F63 . 89.97(12) yes
F60 . P58 . F63 . 177.87(15) yes
F61 . P58 . F63 . 89.67(12) yes
F62 . P58 . F63 . 89.7(2) yes
F59 . P58 . F64 . 91.46(15) yes
F60 . P58 . F64 . 90.5(2) yes
F61 . P58 . F64 . 88.27(14) yes
F62 . P58 . F64 . 176.78(16) yes
F63 . P58 . F64 . 90.8(2) 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_SK066_123K
_audit_block_doi                 10.5517/cc1jr31f
_database_code_depnum_ccdc_archive 'CCDC 1422374'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5TC03725E 2016
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2015-02-12
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'sk066_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'
#end of refcif 
_cell_length_a                   9.8765(10)
_cell_length_b                   14.2651(15)
_cell_length_c                   18.6704(19)
_cell_angle_alpha                103.932(3)
_cell_angle_beta                 95.012(3)
_cell_angle_gamma                107.013(3)
_cell_volume                     2405.8(2)

_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 = C48 H40 Cu1 F6 N2 O1 P4 
# Dc =      1.33 Fooo =   1040.00 Mu =     24.08 M =    962.29
# Found Formula = C52 H50 Cu1 F6 N2 O2 P3 
# Dc =      1.39 FOOO =   1040.00 Mu =     21.41 M =   1005.44

_chemical_formula_sum            'C52 H50 Cu1 F6 N2 O2 P3'
_chemical_formula_moiety         'C52 H50 Cu1 F6 N2 O2 P3'
_chemical_formula_weight         1005.44


_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    2.141

# Sheldrick geometric approximatio 0.81 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_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     1.54180
_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            31470
_reflns_number_total             8397
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8397 
# Theoretical number of reflections is about 17026 


_diffrn_reflns_theta_min         3.374
_diffrn_reflns_theta_max         66.658
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        66.658
_diffrn_measured_fraction_theta_full 0.988


_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       -21
_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   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         -0.87
_refine_diff_density_max         1.77


# 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>-10.0\s(I)
_refine_ls_number_reflns         8396
_refine_ls_number_restraints     0
_refine_ls_number_parameters     595
_oxford_refine_ls_R_factor_ref   0.0537
_refine_ls_wR_factor_ref         0.1356
_refine_ls_goodness_of_fit_ref   1.0230
_refine_ls_shift/su_max          0.0005179
_refine_ls_shift/su_mean         0.0000222


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8396
_refine_ls_R_factor_all          0.0537
_refine_ls_wR_factor_all         0.1356

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8323
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.1355

# 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: 
 3.57 4.68 1.25 
;

# 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 0.87897(3) 0.37506(3) 0.195369(18) 0.0166 1.0000 Uani . . . . . .
P1 P 0.63767(6) 0.33545(5) 0.16144(3) 0.0175 1.0000 Uani . . . . . .
P2 P 0.95255(6) 0.43158(5) 0.32104(3) 0.0164 1.0000 Uani . . . . . .
P3 P 0.95936(8) 0.83719(6) 0.20468(5) 0.0346 1.0000 Uani . . . . . .
F1 F 0.9321(4) 0.7756(3) 0.26694(19) 0.0996 1.0000 Uani . . . . . .
F2 F 0.8859(2) 0.73010(14) 0.14209(13) 0.0496 1.0000 Uani . . . . . .
F3 F 0.8081(3) 0.8502(2) 0.21100(18) 0.0802 1.0000 Uani . . . . . .
F4 F 0.9862(5) 0.8932(2) 0.14387(17) 0.1056 1.0000 Uani . . . . . .
F5 F 1.0317(3) 0.9436(2) 0.26587(18) 0.0825 1.0000 Uani . . . . . .
F6 F 1.1115(3) 0.8204(2) 0.20854(18) 0.0808 1.0000 Uani . . . . . .
O1 O 0.67770(18) 0.28062(13) 0.30660(10) 0.0222 1.0000 Uani . . . . . .
O2 O 1.6360(3) 0.9392(2) 0.43894(15) 0.0545 1.0000 Uani . . . . . .
N1 N 0.9981(2) 0.45636(15) 0.13213(11) 0.0180 1.0000 Uani . . . . . .
N2 N 0.9584(2) 0.26399(15) 0.13556(11) 0.0185 1.0000 Uani . . . . . .
C3 C 1.0065(3) 0.33981(18) 0.36040(14) 0.0201 1.0000 Uani . . . . . .
C4 C 1.1053(3) 0.2976(2) 0.32718(16) 0.0272 1.0000 Uani . . . . . .
C5 C 1.1416(3) 0.2219(2) 0.35069(18) 0.0353 1.0000 Uani . . . . . .
C6 C 1.0801(3) 0.1874(2) 0.40773(19) 0.0372 1.0000 Uani . . . . . .
C7 C 0.9849(3) 0.2298(2) 0.44156(17) 0.0330 1.0000 Uani . . . . . .
C8 C 0.9480(3) 0.3060(2) 0.41827(14) 0.0239 1.0000 Uani . . . . . .
C9 C 1.0992(3) 0.55181(18) 0.36214(13) 0.0189 1.0000 Uani . . . . . .
C10 C 1.2098(3) 0.5640(2) 0.41888(14) 0.0211 1.0000 Uani . . . . . .
C11 C 1.3187(3) 0.6569(2) 0.44678(15) 0.0266 1.0000 Uani . . . . . .
C12 C 1.3194(3) 0.7387(2) 0.41881(16) 0.0310 1.0000 Uani . . . . . .
C13 C 1.2089(3) 0.7277(2) 0.36332(16) 0.0317 1.0000 Uani . . . . . .
C14 C 1.1000(3) 0.6348(2) 0.33469(15) 0.0254 1.0000 Uani . . . . . .
C15 C 0.8037(3) 0.4539(2) 0.36706(13) 0.0198 1.0000 Uani . . . . . .
C16 C 0.6728(3) 0.3743(2) 0.34775(13) 0.0212 1.0000 Uani . . . . . .
C18 C 0.5552(3) 0.2128(2) 0.25738(15) 0.0226 1.0000 Uani . . . . . .
C19 C 0.5238(3) 0.22477(19) 0.18674(15) 0.0227 1.0000 Uani . . . . . .
C21 C 0.5575(3) 0.43403(19) 0.19720(13) 0.0203 1.0000 Uani . . . . . .
C22 C 0.4115(3) 0.4109(2) 0.20251(14) 0.0230 1.0000 Uani . . . . . .
C23 C 0.3546(3) 0.4888(2) 0.22762(14) 0.0261 1.0000 Uani . . . . . .
C24 C 0.4416(3) 0.5896(2) 0.24743(17) 0.0323 1.0000 Uani . . . . . .
C25 C 0.5864(3) 0.6137(2) 0.24197(18) 0.0354 1.0000 Uani . . . . . .
C26 C 0.6438(3) 0.5352(2) 0.21736(16) 0.0270 1.0000 Uani . . . . . .
C27 C 0.5791(3) 0.3000(2) 0.05990(14) 0.0220 1.0000 Uani . . . . . .
C28 C 0.4887(3) 0.3416(2) 0.02620(15) 0.0294 1.0000 Uani . . . . . .
C29 C 0.4489(3) 0.3111(3) -0.05154(17) 0.0375 1.0000 Uani . . . . . .
C30 C 0.4982(3) 0.2397(3) -0.09552(16) 0.0376 1.0000 Uani . . . . . .
C31 C 0.5906(4) 0.1985(2) -0.06240(17) 0.0363 1.0000 Uani . . . . . .
C32 C 0.6302(3) 0.2292(2) 0.01505(15) 0.0286 1.0000 Uani . . . . . .
C33 C 0.4072(3) 0.1493(2) 0.13691(16) 0.0270 1.0000 Uani . . . . . .
C34 C 0.3263(3) 0.0652(2) 0.15790(18) 0.0318 1.0000 Uani . . . . . .
C35 C 0.3597(3) 0.0559(2) 0.22846(18) 0.0338 1.0000 Uani . . . . . .
C36 C 0.4757(3) 0.1294(2) 0.27850(16) 0.0291 1.0000 Uani . . . . . .
C37 C 0.5479(3) 0.3882(2) 0.36976(14) 0.0267 1.0000 Uani . . . . . .
C38 C 0.5539(3) 0.4840(2) 0.41174(15) 0.0307 1.0000 Uani . . . . . .
C39 C 0.6822(3) 0.5641(2) 0.43304(15) 0.0320 1.0000 Uani . . . . . .
C40 C 0.8071(3) 0.5486(2) 0.41080(14) 0.0253 1.0000 Uani . . . . . .
C42 C 1.0655(3) 0.40409(19) 0.08550(13) 0.0184 1.0000 Uani . . . . . .
C43 C 1.0398(3) 0.29598(19) 0.08564(13) 0.0194 1.0000 Uani . . . . . .
C45 C 0.9369(3) 0.16834(19) 0.14080(14) 0.0221 1.0000 Uani . . . . . .
C46 C 1.0000(3) 0.1036(2) 0.09775(16) 0.0293 1.0000 Uani . . . . . .
C47 C 1.0790(3) 0.1360(2) 0.04578(16) 0.0310 1.0000 Uani . . . . . .
C48 C 1.0981(3) 0.2326(2) 0.03874(15) 0.0261 1.0000 Uani . . . . . .
C49 C 0.8373(3) 0.1288(2) 0.19148(16) 0.0283 1.0000 Uani . . . . . .
C50 C 0.7042(3) 0.0408(2) 0.14584(19) 0.0369 1.0000 Uani . . . . . .
C51 C 1.1574(3) 0.4502(2) 0.04217(14) 0.0238 1.0000 Uani . . . . . .
C52 C 1.1821(3) 0.5521(2) 0.04739(15) 0.0267 1.0000 Uani . . . . . .
C53 C 1.1145(3) 0.6063(2) 0.09487(15) 0.0264 1.0000 Uani . . . . . .
C54 C 1.0222(3) 0.55475(19) 0.13518(14) 0.0222 1.0000 Uani . . . . . .
C63 C 1.7380(4) 0.9902(3) 0.4999(3) 0.0666 1.0000 Uani . . . . . .
C64 C 1.6730(5) 0.9633(4) 0.5692(2) 0.0622 1.0000 Uani . . . . . .
C65 C 1.6830(6) 0.9621(3) 0.3725(2) 0.0665 1.0000 Uani . . . . . .
C66 C 1.5667(4) 0.9009(2) 0.31392(19) 0.0388 1.0000 Uani . . . . . .
H41 H 1.1448 0.3222 0.2888 0.0333 1.0000 Uiso R . . . . .
H51 H 1.2080 0.1942 0.3280 0.0428 1.0000 Uiso R . . . . .
H61 H 1.1034 0.1356 0.4225 0.0441 1.0000 Uiso R . . . . .
H71 H 0.9449 0.2073 0.4805 0.0384 1.0000 Uiso R . . . . .
H81 H 0.8835 0.3353 0.4420 0.0285 1.0000 Uiso R . . . . .
H101 H 1.2092 0.5099 0.4388 0.0261 1.0000 Uiso R . . . . .
H111 H 1.3913 0.6629 0.4846 0.0320 1.0000 Uiso R . . . . .
H121 H 1.3941 0.8006 0.4363 0.0356 1.0000 Uiso R . . . . .
H131 H 1.2071 0.7831 0.3454 0.0377 1.0000 Uiso R . . . . .
H141 H 1.0264 0.6280 0.2969 0.0301 1.0000 Uiso R . . . . .
H221 H 0.3519 0.3421 0.1892 0.0283 1.0000 Uiso R . . . . .
H231 H 0.2559 0.4720 0.2317 0.0315 1.0000 Uiso R . . . . .
H241 H 0.4018 0.6410 0.2657 0.0387 1.0000 Uiso R . . . . .
H251 H 0.6468 0.6824 0.2545 0.0417 1.0000 Uiso R . . . . .
H261 H 0.7417 0.5512 0.2136 0.0316 1.0000 Uiso R . . . . .
H281 H 0.4537 0.3905 0.0560 0.0347 1.0000 Uiso R . . . . .
H291 H 0.3882 0.3394 -0.0741 0.0451 1.0000 Uiso R . . . . .
H301 H 0.4678 0.2191 -0.1479 0.0435 1.0000 Uiso R . . . . .
H311 H 0.6268 0.1497 -0.0923 0.0424 1.0000 Uiso R . . . . .
H321 H 0.6941 0.2025 0.0375 0.0334 1.0000 Uiso R . . . . .
H331 H 0.3823 0.1543 0.0885 0.0336 1.0000 Uiso R . . . . .
H341 H 0.2500 0.0156 0.1239 0.0390 1.0000 Uiso R . . . . .
H351 H 0.3043 0.0004 0.2430 0.0410 1.0000 Uiso R . . . . .
H361 H 0.5029 0.1244 0.3275 0.0363 1.0000 Uiso R . . . . .
H371 H 0.4599 0.3334 0.3560 0.0326 1.0000 Uiso R . . . . .
H381 H 0.4698 0.4939 0.4263 0.0362 1.0000 Uiso R . . . . .
H391 H 0.6863 0.6296 0.4617 0.0380 1.0000 Uiso R . . . . .
H401 H 0.8950 0.6030 0.4258 0.0309 1.0000 Uiso R . . . . .
H461 H 0.9884 0.0387 0.1041 0.0349 1.0000 Uiso R . . . . .
H471 H 1.1200 0.0919 0.0156 0.0367 1.0000 Uiso R . . . . .
H481 H 1.1503 0.2558 0.0030 0.0309 1.0000 Uiso R . . . . .
H491 H 0.8867 0.1032 0.2264 0.0337 1.0000 Uiso R . . . . .
H492 H 0.8089 0.1846 0.2183 0.0332 1.0000 Uiso R . . . . .
H501 H 0.6381 0.0153 0.1761 0.0568 1.0000 Uiso R . . . . .
H502 H 0.7325 -0.0147 0.1193 0.0568 1.0000 Uiso R . . . . .
H503 H 0.6529 0.0632 0.1105 0.0576 1.0000 Uiso R . . . . .
H511 H 1.2037 0.4113 0.0100 0.0284 1.0000 Uiso R . . . . .
H521 H 1.2443 0.5835 0.0189 0.0314 1.0000 Uiso R . . . . .
H531 H 1.1293 0.6759 0.1005 0.0318 1.0000 Uiso R . . . . .
H541 H 0.9729 0.5903 0.1669 0.0260 1.0000 Uiso R . . . . .
H631 H 1.7606 1.0631 0.5056 0.0779 1.0000 Uiso R . . . . .
H632 H 1.8201 0.9696 0.4870 0.0770 1.0000 Uiso R . . . . .
H641 H 1.7412 1.0022 0.6164 0.0954 1.0000 Uiso R . . . . .
H642 H 1.5828 0.9806 0.5717 0.0950 1.0000 Uiso R . . . . .
H643 H 1.6522 0.8896 0.5622 0.0955 1.0000 Uiso R . . . . .
H651 H 1.7056 1.0350 0.3749 0.0807 1.0000 Uiso R . . . . .
H652 H 1.7664 0.9384 0.3654 0.0791 1.0000 Uiso R . . . . .
H662 H 1.5859 0.9179 0.2701 0.0593 1.0000 Uiso R . . . . .
H661 H 1.4844 0.9126 0.3238 0.0585 1.0000 Uiso R . . . . .
H663 H 1.5543 0.8338 0.3059 0.0583 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12823(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 . P1 . 2.2752(7) yes
Cu1 . P2 . 2.2654(7) yes
Cu1 . N1 . 2.056(2) yes
Cu1 . N2 . 2.098(2) yes
P1 . C19 . 1.842(2) yes
P1 . C21 . 1.828(3) yes
P1 . C27 . 1.833(3) yes
P2 . C3 . 1.828(2) yes
P2 . C9 . 1.830(2) yes
P2 . C15 . 1.834(2) yes
P3 . F1 . 1.614(3) yes
P3 . F2 . 1.603(2) yes
P3 . F3 . 1.569(2) yes
P3 . F4 . 1.538(3) yes
P3 . F5 . 1.583(2) yes
P3 . F6 . 1.588(2) yes
O1 . C16 . 1.389(3) yes
O1 . C18 . 1.392(3) yes
O2 . C63 . 1.346(5) yes
O2 . C65 . 1.439(5) yes
N1 . C42 . 1.355(3) yes
N1 . C54 . 1.339(3) yes
N2 . C43 . 1.358(3) yes
N2 . C45 . 1.347(3) yes
C3 . C4 . 1.403(4) yes
C3 . C8 . 1.389(4) yes
C4 . C5 . 1.385(4) yes
C4 . H41 . 0.937 no
C5 . C6 . 1.391(5) yes
C5 . H51 . 0.941 no
C6 . C7 . 1.379(5) yes
C6 . H61 . 0.929 no
C7 . C8 . 1.391(4) yes
C7 . H71 . 0.935 no
C8 . H81 . 0.945 no
C9 . C10 . 1.394(3) yes
C9 . C14 . 1.397(4) yes
C10 . C11 . 1.386(4) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.387(4) yes
C11 . H111 . 0.931 no
C12 . C13 . 1.383(4) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.387(4) yes
C13 . H131 . 0.934 no
C14 . H141 . 0.935 no
C15 . C16 . 1.398(4) yes
C15 . C40 . 1.389(4) yes
C16 . C37 . 1.386(4) yes
C18 . C19 . 1.390(4) yes
C18 . C36 . 1.386(4) yes
C19 . C33 . 1.399(4) yes
C21 . C22 . 1.400(3) yes
C21 . C26 . 1.384(4) yes
C22 . C23 . 1.389(4) yes
C22 . H221 . 0.944 no
C23 . C24 . 1.381(4) yes
C23 . H231 . 0.948 no
C24 . C25 . 1.389(4) yes
C24 . H241 . 0.938 no
C25 . C26 . 1.398(4) yes
C25 . H251 . 0.946 no
C26 . H261 . 0.939 no
C27 . C28 . 1.392(4) yes
C27 . C32 . 1.393(4) yes
C28 . C29 . 1.395(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.380(5) yes
C29 . H291 . 0.938 no
C30 . C31 . 1.397(5) yes
C30 . H301 . 0.945 no
C31 . C32 . 1.390(4) yes
C31 . H311 . 0.957 no
C32 . H321 . 0.943 no
C33 . C34 . 1.396(4) yes
C33 . H331 . 0.941 no
C34 . C35 . 1.377(4) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.387(4) yes
C35 . H351 . 0.936 no
C36 . H361 . 0.955 no
C37 . C38 . 1.383(4) yes
C37 . H371 . 0.949 no
C38 . C39 . 1.384(4) yes
C38 . H381 . 0.934 no
C39 . C40 . 1.395(4) yes
C39 . H391 . 0.947 no
C40 . H401 . 0.945 no
C42 . C43 . 1.489(3) yes
C42 . C51 . 1.395(4) yes
C43 . C48 . 1.388(4) yes
C45 . C46 . 1.398(4) yes
C45 . C49 . 1.509(4) yes
C46 . C47 . 1.379(4) yes
C46 . H461 . 0.937 no
C47 . C48 . 1.376(4) yes
C47 . H471 . 0.946 no
C48 . H481 . 0.942 no
C49 . C50 . 1.534(4) yes
C49 . H491 . 0.980 no
C49 . H492 . 0.962 no
C50 . H501 . 0.949 no
C50 . H502 . 0.956 no
C50 . H503 . 0.966 no
C51 . C52 . 1.380(4) yes
C51 . H511 . 0.955 no
C52 . C53 . 1.380(4) yes
C52 . H521 . 0.933 no
C53 . C54 . 1.390(4) yes
C53 . H531 . 0.939 no
C54 . H541 . 0.947 no
C63 . C64 . 1.572(6) yes
C63 . H631 . 0.974 no
C63 . H632 . 0.971 no
C64 . H641 . 0.989 no
C64 . H642 . 0.993 no
C64 . H643 . 0.983 no
C65 . C66 . 1.418(6) yes
C65 . H651 . 0.986 no
C65 . H652 . 0.986 no
C66 . H662 . 0.927 no
C66 . H661 . 0.902 no
C66 . H663 . 0.902 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 . 113.08(3) yes
P1 . Cu1 . N1 . 113.61(6) yes
P2 . Cu1 . N1 . 116.75(6) yes
P1 . Cu1 . N2 . 112.48(6) yes
P2 . Cu1 . N2 . 116.95(6) yes
N1 . Cu1 . N2 . 80.11(8) yes
Cu1 . P1 . C19 . 116.13(8) yes
Cu1 . P1 . C21 . 117.50(8) yes
C19 . P1 . C21 . 102.43(12) yes
Cu1 . P1 . C27 . 113.39(8) yes
C19 . P1 . C27 . 102.05(12) yes
C21 . P1 . C27 . 103.33(12) yes
Cu1 . P2 . C3 . 113.48(8) yes
Cu1 . P2 . C9 . 119.90(8) yes
C3 . P2 . C9 . 104.07(11) yes
Cu1 . P2 . C15 . 109.45(8) yes
C3 . P2 . C15 . 105.80(11) yes
C9 . P2 . C15 . 102.84(11) yes
F1 . P3 . F2 . 87.81(16) yes
F1 . P3 . F3 . 86.96(18) yes
F2 . P3 . F3 . 90.31(13) yes
F1 . P3 . F4 . 178.3(2) yes
F2 . P3 . F4 . 90.84(15) yes
F3 . P3 . F4 . 94.0(2) yes
F1 . P3 . F5 . 92.78(19) yes
F2 . P3 . F5 . 179.38(16) yes
F3 . P3 . F5 . 89.51(14) yes
F4 . P3 . F5 . 88.58(18) yes
F1 . P3 . F6 . 85.77(18) yes
F2 . P3 . F6 . 91.61(12) yes
F3 . P3 . F6 . 172.40(19) yes
F4 . P3 . F6 . 93.3(2) yes
F5 . P3 . F6 . 88.64(14) yes
C16 . O1 . C18 . 118.72(19) yes
C63 . O2 . C65 . 111.5(3) yes
Cu1 . N1 . C42 . 114.75(16) yes
Cu1 . N1 . C54 . 127.54(17) yes
C42 . N1 . C54 . 117.6(2) yes
Cu1 . N2 . C43 . 113.26(16) yes
Cu1 . N2 . C45 . 128.07(17) yes
C43 . N2 . C45 . 118.7(2) yes
P2 . C3 . C4 . 117.80(19) yes
P2 . C3 . C8 . 123.0(2) yes
C4 . C3 . C8 . 119.1(2) yes
C3 . C4 . C5 . 120.4(3) yes
C3 . C4 . H41 . 117.9 no
C5 . C4 . H41 . 121.7 no
C4 . C5 . C6 . 119.9(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . C7 . 120.0(3) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 120.5 no
C6 . C7 . C8 . 120.4(3) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.7 no
C7 . C8 . C3 . 120.2(3) yes
C7 . C8 . H81 . 120.1 no
C3 . C8 . H81 . 119.7 no
P2 . C9 . C10 . 123.15(19) yes
P2 . C9 . C14 . 118.01(19) yes
C10 . C9 . C14 . 118.8(2) yes
C9 . C10 . C11 . 120.2(2) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 120.7(2) yes
C10 . C11 . H111 . 118.4 no
C12 . C11 . H111 . 121.0 no
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . H121 . 120.9 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 120.1(3) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.6(2) yes
C9 . C14 . H141 . 119.9 no
C13 . C14 . H141 . 119.4 no
P2 . C15 . C16 . 117.28(19) yes
P2 . C15 . C40 . 123.9(2) yes
C16 . C15 . C40 . 118.1(2) yes
C15 . C16 . O1 . 115.3(2) yes
C15 . C16 . C37 . 121.9(2) yes
O1 . C16 . C37 . 122.8(2) yes
O1 . C18 . C19 . 119.8(2) yes
O1 . C18 . C36 . 117.9(2) yes
C19 . C18 . C36 . 122.0(2) yes
P1 . C19 . C18 . 119.69(19) yes
P1 . C19 . C33 . 122.8(2) yes
C18 . C19 . C33 . 117.5(2) yes
P1 . C21 . C22 . 122.43(19) yes
P1 . C21 . C26 . 118.5(2) yes
C22 . C21 . C26 . 119.1(2) yes
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.2(2) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 120.5 no
C23 . C24 . C25 . 120.2(3) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . C26 . 119.6(3) yes
C24 . C25 . H251 . 121.0 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C21 . 120.7(3) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 119.5 no
P1 . C27 . C28 . 123.0(2) yes
P1 . C27 . C32 . 117.7(2) yes
C28 . C27 . C32 . 119.2(2) yes
C27 . C28 . C29 . 119.8(3) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 120.7(3) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.7 no
C29 . C30 . C31 . 120.0(3) yes
C29 . C30 . H301 . 119.0 no
C31 . C30 . H301 . 121.0 no
C30 . C31 . C32 . 119.2(3) yes
C30 . C31 . H311 . 120.9 no
C32 . C31 . H311 . 119.8 no
C27 . C32 . C31 . 121.1(3) yes
C27 . C32 . H321 . 119.5 no
C31 . C32 . H321 . 119.5 no
C19 . C33 . C34 . 120.8(3) yes
C19 . C33 . H331 . 120.3 no
C34 . C33 . H331 . 118.9 no
C33 . C34 . C35 . 120.3(3) yes
C33 . C34 . H341 . 119.5 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 119.9(3) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C18 . 119.5(3) yes
C35 . C36 . H361 . 121.9 no
C18 . C36 . H361 . 118.6 no
C16 . C37 . C38 . 118.7(3) yes
C16 . C37 . H371 . 120.7 no
C38 . C37 . H371 . 120.5 no
C37 . C38 . C39 . 121.0(2) yes
C37 . C38 . H381 . 119.0 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 119.6(3) yes
C38 . C39 . H391 . 121.0 no
C40 . C39 . H391 . 119.4 no
C39 . C40 . C15 . 120.7(3) yes
C39 . C40 . H401 . 119.7 no
C15 . C40 . H401 . 119.6 no
N1 . C42 . C43 . 115.9(2) yes
N1 . C42 . C51 . 121.8(2) yes
C43 . C42 . C51 . 122.2(2) yes
C42 . C43 . N2 . 115.9(2) yes
C42 . C43 . C48 . 122.0(2) yes
N2 . C43 . C48 . 122.2(2) yes
N2 . C45 . C46 . 121.3(2) yes
N2 . C45 . C49 . 119.3(2) yes
C46 . C45 . C49 . 119.4(2) yes
C45 . C46 . C47 . 119.5(3) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 120.3 no
C46 . C47 . C48 . 119.4(3) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 120.7 no
C43 . C48 . C47 . 118.9(3) yes
C43 . C48 . H481 . 120.4 no
C47 . C48 . H481 . 120.8 no
C45 . C49 . C50 . 110.8(2) yes
C45 . C49 . H491 . 110.0 no
C50 . C49 . H491 . 108.1 no
C45 . C49 . H492 . 107.4 no
C50 . C49 . H492 . 110.0 no
H491 . C49 . H492 . 110.6 no
C49 . C50 . H501 . 112.9 no
C49 . C50 . H502 . 109.9 no
H501 . C50 . H502 . 107.6 no
C49 . C50 . H503 . 110.3 no
H501 . C50 . H503 . 106.8 no
H502 . C50 . H503 . 109.3 no
C42 . C51 . C52 . 119.3(2) yes
C42 . C51 . H511 . 119.8 no
C52 . C51 . H511 . 120.9 no
C51 . C52 . C53 . 119.4(2) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 121.0 no
C52 . C53 . C54 . 118.1(2) yes
C52 . C53 . H531 . 122.0 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . N1 . 123.8(2) yes
C53 . C54 . H541 . 119.1 no
N1 . C54 . H541 . 117.1 no
O2 . C63 . C64 . 107.2(3) yes
O2 . C63 . H631 . 108.3 no
C64 . C63 . H631 . 109.8 no
O2 . C63 . H632 . 103.5 no
C64 . C63 . H632 . 118.2 no
H631 . C63 . H632 . 109.3 no
C63 . C64 . H641 . 110.9 no
C63 . C64 . H642 . 109.2 no
H641 . C64 . H642 . 109.0 no
C63 . C64 . H643 . 108.0 no
H641 . C64 . H643 . 109.9 no
H642 . C64 . H643 . 109.8 no
O2 . C65 . C66 . 104.5(3) yes
O2 . C65 . H651 . 113.0 no
C66 . C65 . H651 . 110.9 no
O2 . C65 . H652 . 106.7 no
C66 . C65 . H652 . 109.2 no
H651 . C65 . H652 . 112.2 no
C65 . C66 . H662 . 108.7 no
C65 . C66 . H661 . 111.0 no
H662 . C66 . H661 . 107.8 no
C65 . C66 . H663 . 111.9 no
H662 . C66 . H663 . 107.9 no
H661 . C66 . H663 . 109.3 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
1 0 2 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_sk079_123K
_audit_block_doi                 10.5517/cc1jr32g
_database_code_depnum_ccdc_archive 'CCDC 1422375'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5TC03725E 2016
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2015-08-03
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'sk079_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'
#end of refcif 
_cell_length_a                   11.7097(7)
_cell_length_b                   14.0940(8)
_cell_length_c                   16.9221(10)
_cell_angle_alpha                110.418(2)
_cell_angle_beta                 105.114(2)
_cell_angle_gamma                96.608(2)
_cell_volume                     2460.4(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 = C50 H50 Cu1 F6 N2 O1 P3 
# Dc =      1.30 Fooo =   1000.00 Mu =     20.55 M =    965.42
# Found Formula = C56 H50 Cu1 F6 N2 O2 P3 
# Dc =      1.42 FOOO =   1088.00 Mu =     21.23 M =   1053.48

_chemical_formula_sum            'C56 H50 Cu1 F6 N2 O2 P3'
_chemical_formula_moiety         'C56 H50 Cu1 F6 N2 O2 P3'
_chemical_formula_weight         1053.48


_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    2.123

# Sheldrick geometric approximatio 0.90 0.90 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.90
_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            31167
_reflns_number_total             8708
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8708 
# Theoretical number of reflections is about 18268 


_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         68.899
_diffrn_measured_fraction_theta_max 0.953

_diffrn_reflns_theta_full        68.899
_diffrn_measured_fraction_theta_full 0.953


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -17
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.59
_refine_diff_density_max         1.47


# 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         8647
_refine_ls_number_restraints     0
_refine_ls_number_parameters     631
_oxford_refine_ls_R_factor_ref   0.0424
_refine_ls_wR_factor_ref         0.1094
_refine_ls_goodness_of_fit_ref   0.9770
_refine_ls_shift/su_max          0.0008430
_refine_ls_shift/su_mean         0.0000463


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8653
_refine_ls_R_factor_all          0.0425
_refine_ls_wR_factor_all         0.1095

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8536
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_gt          0.1093

# 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: 
 7.34 11.3 5.48 1.46 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 1.09184(17) 0.16851(15) 0.93570(12) 0.0190 1.0000 Uani . . . . . .
C2 C 1.16873(18) 0.26776(15) 0.97929(13) 0.0229 1.0000 Uani . . . . . .
C3 C 1.29407(19) 0.27986(17) 1.00771(14) 0.0279 1.0000 Uani . . . . . .
C4 C 1.34317(18) 0.19312(18) 0.99025(14) 0.0295 1.0000 Uani . . . . . .
C5 C 1.26801(19) 0.09445(17) 0.94556(14) 0.0269 1.0000 Uani . . . . . .
C6 C 1.14179(18) 0.08173(15) 0.91863(13) 0.0217 1.0000 Uani . . . . . .
C7 C 0.89172(17) 0.18761(14) 1.00355(12) 0.0195 1.0000 Uani . . . . . .
C8 C 0.97317(18) 0.19063(15) 1.08132(13) 0.0225 1.0000 Uani . . . . . .
C9 C 0.9368(2) 0.20278(16) 1.15553(14) 0.0273 1.0000 Uani . . . . . .
C10 C 0.8201(2) 0.21200(17) 1.15339(15) 0.0299 1.0000 Uani . . . . . .
C11 C 0.7390(2) 0.20923(19) 1.07620(16) 0.0342 1.0000 Uani . . . . . .
C12 C 0.77417(19) 0.19708(17) 1.00180(14) 0.0286 1.0000 Uani . . . . . .
C13 C 0.85794(16) 0.02193(14) 0.83989(12) 0.0182 1.0000 Uani . . . . . .
C14 C 0.79720(18) -0.03582(15) 0.87564(13) 0.0224 1.0000 Uani . . . . . .
C15 C 0.73679(18) -0.13922(16) 0.82579(14) 0.0252 1.0000 Uani . . . . . .
C16 C 0.73740(18) -0.18785(15) 0.73935(14) 0.0253 1.0000 Uani . . . . . .
C17 C 0.79822(18) -0.13346(15) 0.70225(13) 0.0228 1.0000 Uani . . . . . .
C18 C 0.85529(16) -0.02927(14) 0.75218(13) 0.0188 1.0000 Uani . . . . . .
C19 C 0.86258(17) 0.00884(14) 0.62744(12) 0.0204 1.0000 Uani . . . . . .
C20 C 0.90700(19) -0.05646(16) 0.56632(14) 0.0265 1.0000 Uani . . . . . .
C21 C 0.8585(2) -0.07515(17) 0.47657(14) 0.0309 1.0000 Uani . . . . . .
C22 C 0.7665(2) -0.02904(17) 0.44947(14) 0.0299 1.0000 Uani . . . . . .
C23 C 0.72251(19) 0.03620(16) 0.51145(13) 0.0262 1.0000 Uani . . . . . .
C24 C 0.77042(17) 0.05713(14) 0.60219(13) 0.0210 1.0000 Uani . . . . . .
C25 C 0.60842(16) 0.07949(15) 0.70913(13) 0.0197 1.0000 Uani . . . . . .
C26 C 0.56238(18) -0.02771(15) 0.66330(13) 0.0234 1.0000 Uani . . . . . .
C27 C 0.4794(2) -0.07977(17) 0.68812(16) 0.0312 1.0000 Uani . . . . . .
C28 C 0.4389(2) -0.02532(19) 0.75701(16) 0.0325 1.0000 Uani . . . . . .
C29 C 0.48070(19) 0.08183(18) 0.80108(14) 0.0300 1.0000 Uani . . . . . .
C30 C 0.56702(18) 0.13395(16) 0.77837(14) 0.0245 1.0000 Uani . . . . . .
C31 C 0.64349(18) 0.22094(15) 0.62532(13) 0.0230 1.0000 Uani . . . . . .
C32 C 0.5188(2) 0.21262(18) 0.60530(15) 0.0314 1.0000 Uani . . . . . .
C33 C 0.4616(2) 0.2665(2) 0.55776(17) 0.0422 1.0000 Uani . . . . . .
C34 C 0.5277(3) 0.3271(2) 0.52871(17) 0.0438 1.0000 Uani . . . . . .
C35 C 0.6514(3) 0.33513(19) 0.54774(17) 0.0419 1.0000 Uani . . . . . .
C36 C 0.7093(2) 0.28345(17) 0.59649(15) 0.0321 1.0000 Uani . . . . . .
C37 C 1.13182(18) 0.21400(15) 0.76580(13) 0.0222 1.0000 Uani . . . . . .
C38 C 1.23855(19) 0.24307(17) 0.75011(13) 0.0257 1.0000 Uani . . . . . .
C39 C 1.26125(19) 0.33623(17) 0.74038(14) 0.0288 1.0000 Uani . . . . . .
C40 C 1.1783(2) 0.39823(16) 0.74866(14) 0.0278 1.0000 Uani . . . . . .
C41 C 1.07384(18) 0.36472(15) 0.76543(12) 0.0228 1.0000 Uani . . . . . .
C42 C 0.98170(18) 0.42785(14) 0.77648(13) 0.0229 1.0000 Uani . . . . . .
C43 C 0.9721(2) 0.50622(16) 0.74430(14) 0.0302 1.0000 Uani . . . . . .
C44 C 0.8800(2) 0.55791(16) 0.75277(15) 0.0330 1.0000 Uani . . . . . .
C45 C 0.8025(2) 0.53352(16) 0.79550(15) 0.0306 1.0000 Uani . . . . . .
C46 C 0.81943(18) 0.45682(15) 0.82926(13) 0.0240 1.0000 Uani . . . . . .
C47 C 0.74520(19) 0.43595(15) 0.88266(14) 0.0247 1.0000 Uani . . . . . .
C48 C 0.6198(2) 0.42866(16) 0.85589(15) 0.0297 1.0000 Uani . . . . . .
C49 C 0.5536(2) 0.41528(17) 0.90976(16) 0.0331 1.0000 Uani . . . . . .
C50 C 0.6114(2) 0.41118(17) 0.99095(16) 0.0341 1.0000 Uani . . . . . .
C51 C 0.7354(2) 0.42022(17) 1.01840(15) 0.0318 1.0000 Uani . . . . . .
C52 C 0.8024(2) 0.43143(16) 0.96424(14) 0.0271 1.0000 Uani . . . . . .
C53 C 1.2170(4) 0.4130(3) 0.4687(2) 0.0698 1.0000 Uani . . . . . .
C54 C 1.1409(3) 0.3800(3) 0.5159(2) 0.0626 1.0000 Uani . . . . . .
C55 C 0.9503(4) 0.2944(4) 0.4845(3) 0.0828 1.0000 Uani . . . . . .
C56 C 0.8348(3) 0.2208(3) 0.3982(3) 0.0637 1.0000 Uani . . . . . .
Cu1 Cu 0.89254(2) 0.248143(19) 0.808913(17) 0.0179 1.0000 Uani . . . . . .
P2 P 0.72647(4) 0.15344(4) 0.68760(3) 0.0179 1.0000 Uani . . . . . .
O1 O 0.91597(12) 0.02921(10) 0.71752(9) 0.0202 1.0000 Uani . . . . . .
P1 P 0.92860(4) 0.16149(3) 0.90028(3) 0.0168 1.0000 Uani . . . . . .
N1 N 1.05033(14) 0.27335(12) 0.77337(10) 0.0203 1.0000 Uani . . . . . .
N2 N 0.90548(15) 0.40259(12) 0.81796(11) 0.0211 1.0000 Uani . . . . . .
P3 P 1.41986(5) 0.62064(4) 0.73591(3) 0.0240 1.0000 Uani . . . . . .
F5 F 1.27478(12) 0.60323(11) 0.70322(10) 0.0419 1.0000 Uani . . . . . .
F3 F 1.41448(14) 0.60197(11) 0.82331(9) 0.0418 1.0000 Uani . . . . . .
F4 F 1.40633(14) 0.49850(10) 0.68514(10) 0.0400 1.0000 Uani . . . . . .
F2 F 1.43300(12) 0.74246(10) 0.78785(10) 0.0378 1.0000 Uani . . . . . .
F1 F 1.56459(12) 0.63755(11) 0.77004(11) 0.0423 1.0000 Uani . . . . . .
F6 F 1.42561(15) 0.63962(11) 0.64977(9) 0.0454 1.0000 Uani . . . . . .
O2 O 1.0359(2) 0.3129(2) 0.44700(17) 0.0814 1.0000 Uani . . . . . .
H21 H 1.1350 0.3274 0.9896 0.0275 1.0000 Uiso R . . . . .
H31 H 1.3458 0.3475 1.0390 0.0335 1.0000 Uiso R . . . . .
H41 H 1.4288 0.2012 1.0090 0.0354 1.0000 Uiso R . . . . .
H51 H 1.3023 0.0352 0.9332 0.0323 1.0000 Uiso R . . . . .
H61 H 1.0904 0.0139 0.8888 0.0260 1.0000 Uiso R . . . . .
H81 H 1.0538 0.1844 1.0837 0.0270 1.0000 Uiso R . . . . .
H91 H 0.9929 0.2048 1.2083 0.0328 1.0000 Uiso R . . . . .
H101 H 0.7956 0.2201 1.2042 0.0359 1.0000 Uiso R . . . . .
H111 H 0.6585 0.2157 1.0742 0.0410 1.0000 Uiso R . . . . .
H121 H 0.7177 0.1952 0.9492 0.0344 1.0000 Uiso R . . . . .
H141 H 0.7974 -0.0035 0.9352 0.0269 1.0000 Uiso R . . . . .
H151 H 0.6951 -0.1765 0.8510 0.0303 1.0000 Uiso R . . . . .
H161 H 0.6961 -0.2586 0.7053 0.0304 1.0000 Uiso R . . . . .
H171 H 0.8007 -0.1671 0.6435 0.0274 1.0000 Uiso R . . . . .
H201 H 0.9700 -0.0882 0.5854 0.0318 1.0000 Uiso R . . . . .
H211 H 0.8886 -0.1196 0.4340 0.0371 1.0000 Uiso R . . . . .
H221 H 0.7332 -0.0420 0.3882 0.0359 1.0000 Uiso R . . . . .
H231 H 0.6588 0.0671 0.4919 0.0314 1.0000 Uiso R . . . . .
H261 H 0.5880 -0.0651 0.6149 0.0280 1.0000 Uiso R . . . . .
H271 H 0.4503 -0.1530 0.6578 0.0374 1.0000 Uiso R . . . . .
H281 H 0.3826 -0.0613 0.7741 0.0390 1.0000 Uiso R . . . . .
H291 H 0.4504 0.1195 0.8466 0.0360 1.0000 Uiso R . . . . .
H301 H 0.5979 0.2068 0.8101 0.0294 1.0000 Uiso R . . . . .
H321 H 0.4726 0.1701 0.6242 0.0376 1.0000 Uiso R . . . . .
H331 H 0.3767 0.2616 0.5452 0.0507 1.0000 Uiso R . . . . .
H341 H 0.4881 0.3631 0.4957 0.0525 1.0000 Uiso R . . . . .
H351 H 0.6968 0.3763 0.5273 0.0502 1.0000 Uiso R . . . . .
H361 H 0.7947 0.2905 0.6105 0.0386 1.0000 Uiso R . . . . .
H371 H 1.1159 0.1494 0.7714 0.0266 1.0000 Uiso R . . . . .
H381 H 1.2950 0.1997 0.7461 0.0308 1.0000 Uiso R . . . . .
H391 H 1.3326 0.3572 0.7282 0.0346 1.0000 Uiso R . . . . .
H401 H 1.1923 0.4629 0.7430 0.0333 1.0000 Uiso R . . . . .
H431 H 1.0280 0.5237 0.7170 0.0362 1.0000 Uiso R . . . . .
H441 H 0.8699 0.6098 0.7294 0.0396 1.0000 Uiso R . . . . .
H451 H 0.7386 0.5684 0.8019 0.0367 1.0000 Uiso R . . . . .
H481 H 0.5802 0.4329 0.8010 0.0357 1.0000 Uiso R . . . . .
H491 H 0.4682 0.4089 0.8910 0.0398 1.0000 Uiso R . . . . .
H501 H 0.5656 0.4021 1.0276 0.0410 1.0000 Uiso R . . . . .
H511 H 0.7750 0.4188 1.0745 0.0382 1.0000 Uiso R . . . . .
H521 H 0.8875 0.4360 0.9828 0.0325 1.0000 Uiso R . . . . .
H531 H 1.2907 0.4591 0.5109 0.0838 1.0000 Uiso R . . . . .
H532 H 1.2346 0.3537 0.4297 0.0838 1.0000 Uiso R . . . . .
H533 H 1.1746 0.4474 0.4353 0.0838 1.0000 Uiso R . . . . .
H541 H 1.1812 0.3444 0.5491 0.0752 1.0000 Uiso R . . . . .
H542 H 1.1212 0.4381 0.5547 0.0752 1.0000 Uiso R . . . . .
H551 H 0.9763 0.2595 0.5225 0.0993 1.0000 Uiso R . . . . .
H552 H 0.9317 0.3573 0.5172 0.0993 1.0000 Uiso R . . . . .
H561 H 0.7688 0.2031 0.4171 0.0765 1.0000 Uiso R . . . . .
H562 H 0.8562 0.1593 0.3662 0.0765 1.0000 Uiso R . . . . .
H563 H 0.8117 0.2570 0.3608 0.0765 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14124(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.398(3) yes
C1 . C6 . 1.388(3) yes
C1 . P1 . 1.8277(19) yes
C2 . C3 . 1.390(3) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.382(3) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.385(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.398(3) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.393(3) yes
C7 . C12 . 1.392(3) yes
C7 . P1 . 1.8323(19) yes
C8 . C9 . 1.390(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.380(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.385(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.386(3) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.403(3) yes
C13 . C18 . 1.396(3) yes
C13 . P1 . 1.8384(18) yes
C14 . C15 . 1.389(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.384(3) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.390(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.390(3) yes
C17 . H171 . 0.950 no
C18 . O1 . 1.396(2) yes
C19 . C20 . 1.383(3) yes
C19 . C24 . 1.394(3) yes
C19 . O1 . 1.398(2) yes
C20 . C21 . 1.391(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.379(3) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.399(3) yes
C23 . H231 . 0.950 no
C24 . P2 . 1.837(2) yes
C25 . C26 . 1.397(3) yes
C25 . C30 . 1.397(3) yes
C25 . P2 . 1.8236(19) yes
C26 . C27 . 1.386(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.386(3) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.389(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.392(3) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.392(3) yes
C31 . C36 . 1.396(3) yes
C31 . P2 . 1.827(2) yes
C32 . C33 . 1.391(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.382(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.382(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.383(3) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.390(3) yes
C37 . N1 . 1.341(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.384(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.381(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.394(3) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.484(3) yes
C41 . N1 . 1.346(3) yes
C42 . C43 . 1.395(3) yes
C42 . N2 . 1.358(3) yes
C43 . C44 . 1.379(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.381(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.398(3) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.481(3) yes
C46 . N2 . 1.346(3) yes
C47 . C48 . 1.399(3) yes
C47 . C52 . 1.396(3) yes
C48 . C49 . 1.387(3) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.389(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.380(3) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.389(3) yes
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
C53 . C54 . 1.477(5) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . O2 . 1.408(4) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.621(6) yes
C55 . O2 . 1.364(4) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
Cu1 . P2 . 2.2774(5) yes
Cu1 . P1 . 2.2707(5) yes
Cu1 . N1 . 2.1164(16) yes
Cu1 . N2 . 2.1129(16) yes
P3 . F5 . 1.6036(14) yes
P3 . F3 . 1.6053(14) yes
P3 . F4 . 1.6003(13) yes
P3 . F2 . 1.5999(13) yes
P3 . F1 . 1.6010(14) yes
P3 . F6 . 1.5875(14) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 119.42(18) yes
C2 . C1 . P1 . 116.92(14) yes
C6 . C1 . P1 . 123.61(15) yes
C1 . C2 . C3 . 120.52(18) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 119.7 no
C2 . C3 . C4 . 119.71(19) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 120.29(19) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.25(19) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C1 . 119.77(18) yes
C5 . C6 . H61 . 120.1 no
C1 . C6 . H61 . 120.1 no
C8 . C7 . C12 . 118.84(18) yes
C8 . C7 . P1 . 122.83(15) yes
C12 . C7 . P1 . 118.15(15) yes
C7 . C8 . C9 . 120.18(19) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 120.74(19) yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 119.6 no
C9 . C10 . C11 . 119.20(19) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 120.6(2) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 119.7 no
C7 . C12 . C11 . 120.48(19) yes
C7 . C12 . H121 . 119.8 no
C11 . C12 . H121 . 119.8 no
C14 . C13 . C18 . 117.02(17) yes
C14 . C13 . P1 . 122.84(15) yes
C18 . C13 . P1 . 119.97(14) yes
C13 . C14 . C15 . 121.44(18) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 119.3 no
C14 . C15 . C16 . 119.92(18) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 120.19(18) yes
C15 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.12(18) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 120.4 no
C13 . C18 . C17 . 122.26(17) yes
C13 . C18 . O1 . 116.36(16) yes
C17 . C18 . O1 . 121.36(17) yes
C20 . C19 . C24 . 122.14(18) yes
C20 . C19 . O1 . 118.14(17) yes
C24 . C19 . O1 . 119.68(17) yes
C19 . C20 . C21 . 119.3(2) yes
C19 . C20 . H201 . 120.3 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 119.8(2) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.3(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 121.1(2) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C19 . 117.30(18) yes
C23 . C24 . P2 . 122.47(15) yes
C19 . C24 . P2 . 119.97(14) yes
C26 . C25 . C30 . 119.19(17) yes
C26 . C25 . P2 . 123.71(15) yes
C30 . C25 . P2 . 117.03(15) yes
C25 . C26 . C27 . 120.32(19) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.2(2) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.10(19) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 119.9(2) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.1 no
C25 . C30 . C29 . 120.25(19) yes
C25 . C30 . H301 . 119.9 no
C29 . C30 . H301 . 119.9 no
C32 . C31 . C36 . 118.93(19) yes
C32 . C31 . P2 . 123.22(16) yes
C36 . C31 . P2 . 117.84(16) yes
C31 . C32 . C33 . 120.1(2) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.9(2) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 120.1(2) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.9 no
C31 . C36 . C35 . 120.6(2) yes
C31 . C36 . H361 . 119.7 no
C35 . C36 . H361 . 119.7 no
C38 . C37 . N1 . 122.73(19) yes
C38 . C37 . H371 . 118.6 no
N1 . C37 . H371 . 118.6 no
C37 . C38 . C39 . 118.9(2) yes
C37 . C38 . H381 . 120.5 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 118.80(19) yes
C38 . C39 . H391 . 120.6 no
C40 . C39 . H391 . 120.6 no
C39 . C40 . C41 . 119.19(19) yes
C39 . C40 . H401 . 120.4 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 122.20(18) yes
C40 . C41 . N1 . 122.22(19) yes
C42 . C41 . N1 . 115.58(17) yes
C41 . C42 . C43 . 122.14(19) yes
C41 . C42 . N2 . 115.62(17) yes
C43 . C42 . N2 . 122.22(19) yes
C42 . C43 . C44 . 118.9(2) yes
C42 . C43 . H431 . 120.6 no
C44 . C43 . H431 . 120.6 no
C43 . C44 . C45 . 119.4(2) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . C46 . 119.1(2) yes
C44 . C45 . H451 . 120.5 no
C46 . C45 . H451 . 120.5 no
C45 . C46 . C47 . 120.22(19) yes
C45 . C46 . N2 . 122.07(19) yes
C47 . C46 . N2 . 117.66(17) yes
C46 . C47 . C48 . 120.96(19) yes
C46 . C47 . C52 . 119.45(19) yes
C48 . C47 . C52 . 119.4(2) yes
C47 . C48 . C49 . 119.8(2) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C50 . 120.3(2) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 120.1(2) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 120.0 no
C50 . C51 . C52 . 120.2(2) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 119.9 no
C47 . C52 . C51 . 120.2(2) yes
C47 . C52 . H521 . 119.9 no
C51 . C52 . H521 . 119.9 no
C54 . C53 . H531 . 109.5 no
C54 . C53 . H532 . 109.5 no
H531 . C53 . H532 . 109.5 no
C54 . C53 . H533 . 109.5 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C53 . C54 . O2 . 103.9(3) yes
C53 . C54 . H541 . 110.8 no
O2 . C54 . H541 . 110.8 no
C53 . C54 . H542 . 110.8 no
O2 . C54 . H542 . 110.8 no
H541 . C54 . H542 . 109.5 no
C56 . C55 . O2 . 102.5(3) yes
C56 . C55 . H551 . 111.2 no
O2 . C55 . H551 . 111.2 no
C56 . C55 . H552 . 111.2 no
O2 . C55 . H552 . 111.2 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . H561 . 109.5 no
C55 . C56 . H562 . 109.5 no
H561 . C56 . H562 . 109.5 no
C55 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
P2 . Cu1 . P1 . 109.407(19) yes
P2 . Cu1 . N1 . 112.07(5) yes
P1 . Cu1 . N1 . 107.78(5) yes
P2 . Cu1 . N2 . 104.63(5) yes
P1 . Cu1 . N2 . 139.15(5) yes
N1 . Cu1 . N2 . 78.65(6) yes
C24 . P2 . C31 . 102.39(9) yes
C24 . P2 . C25 . 105.59(9) yes
C31 . P2 . C25 . 103.70(9) yes
C24 . P2 . Cu1 . 110.29(6) yes
C31 . P2 . Cu1 . 118.46(6) yes
C25 . P2 . Cu1 . 114.98(6) yes
C19 . O1 . C18 . 116.23(14) yes
C13 . P1 . C7 . 100.66(8) yes
C13 . P1 . C1 . 104.86(8) yes
C7 . P1 . C1 . 103.09(9) yes
C13 . P1 . Cu1 . 111.41(6) yes
C7 . P1 . Cu1 . 127.26(6) yes
C1 . P1 . Cu1 . 107.42(6) yes
C41 . N1 . C37 . 118.14(17) yes
C41 . N1 . Cu1 . 113.96(13) yes
C37 . N1 . Cu1 . 127.64(13) yes
C42 . N2 . C46 . 118.22(17) yes
C42 . N2 . Cu1 . 112.09(13) yes
C46 . N2 . Cu1 . 124.87(13) yes
F5 . P3 . F3 . 89.51(8) yes
F5 . P3 . F4 . 89.63(8) yes
F3 . P3 . F4 . 89.30(8) yes
F5 . P3 . F2 . 90.24(7) yes
F3 . P3 . F2 . 89.88(8) yes
F4 . P3 . F2 . 179.17(8) yes
F5 . P3 . F1 . 178.98(8) yes
F3 . P3 . F1 . 89.47(8) yes
F4 . P3 . F1 . 90.29(8) yes
F2 . P3 . F1 . 89.82(8) yes
F5 . P3 . F6 . 90.65(9) yes
F3 . P3 . F6 . 179.73(8) yes
F4 . P3 . F6 . 90.92(8) yes
F2 . P3 . F6 . 89.90(8) yes
F1 . P3 . F6 . 90.37(9) yes
C54 . O2 . C55 . 108.0(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
-2 -3 1 x .
-1 -4 8 x .
2 -3 1 x .
-1 3 4 x .
-2 -2 5 x .
-2 -5 3 x .
-1 0 7 x .
-1 -4 4 x .
2 -2 6 x .
-1 -9 6 x .
5 0 2 x .
-2 -4 3 x .
1 -1 4 x .
2 -4 6 x .
0 -2 6 x .
-1 -1 7 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_SK080_123K
_audit_block_doi                 10.5517/cc1jzghg
_database_code_depnum_ccdc_archive 'CCDC 1429456'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5TC03725E 2016
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2015-10-02
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'sk080_123K_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'
#end of refcif 

_cell_length_a                   10.9607(7)
_cell_length_b                   15.1290(10)
_cell_length_c                   18.4236(13)
_cell_angle_alpha                110.648(4)
_cell_angle_beta                 96.075(4)
_cell_angle_gamma                108.716(3)
_cell_volume                     2623.7(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 H44 Cl2 Cu1 F6 N2 O1 P3 
# Dc =      1.32 Fooo =   1068.00 Mu =     28.85 M =   1042.28
# Found Formula = C52 H49 Cl2 Cu1 F6 N2 O2.50 P3 
# Dc =      1.37 FOOO =   1114.00 Mu =     29.26 M =   1083.33

_chemical_formula_sum            'C52 H49 Cl2 Cu1 F6 N2 O2.50 P3'
_chemical_formula_moiety         'C52 H49 Cl2 Cu1 F6 N2 O2.50 P3'
_chemical_formula_weight         1083.33


_cell_measurement_reflns_used    6966
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1114
_exptl_absorpt_coefficient_mu    2.926

# Sheldrick geometric approximatio 0.79 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.86
_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    '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            32742
_reflns_number_total             9509
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9509 
# Theoretical number of reflections is about 19903 


_diffrn_reflns_theta_min         3.331
_diffrn_reflns_theta_max         69.995
_diffrn_measured_fraction_theta_max 0.956

_diffrn_reflns_theta_full        69.990
_diffrn_measured_fraction_theta_full 0.956


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_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     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.45
_refine_diff_density_max         2.11


# 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         9439
_refine_ls_number_restraints     0
_refine_ls_number_parameters     622
_oxford_refine_ls_R_factor_ref   0.0756
_refine_ls_wR_factor_ref         0.1894
_refine_ls_goodness_of_fit_ref   0.6844
_refine_ls_shift/su_max          0.0006537
_refine_ls_shift/su_mean         0.0000218


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9446
_refine_ls_R_factor_all          0.0756
_refine_ls_wR_factor_all         0.1894

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8432
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_gt          0.1860

# 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: 
 7.09 9.29 2.52 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.1148(4) 0.1159(3) 0.6210(2) 0.0288 1.0000 Uani . . . . . .
C2 C -0.0084(4) 0.0362(3) 0.5948(3) 0.0352 1.0000 Uani . . . . . .
C3 C -0.1181(4) 0.0542(3) 0.5695(3) 0.0377 1.0000 Uani . . . . . .
C4 C -0.1016(4) 0.1483(3) 0.5693(2) 0.0344 1.0000 Uani . . . . . .
C5 C 0.0251(4) 0.2259(3) 0.5982(2) 0.0274 1.0000 Uani . . . . . .
C6 C 0.0522(4) 0.3309(3) 0.6030(2) 0.0289 1.0000 Uani . . . . . .
C7 C -0.0491(5) 0.3604(4) 0.5805(3) 0.0446 1.0000 Uani . . . . . .
C8 C -0.0158(5) 0.4610(4) 0.5890(4) 0.0533 1.0000 Uani . . . . . .
C9 C 0.1141(5) 0.5263(4) 0.6174(3) 0.0460 1.0000 Uani . . . . . .
C10 C 0.2113(4) 0.4936(3) 0.6390(2) 0.0319 1.0000 Uani . . . . . .
C11 C 0.3564(5) 0.5635(3) 0.6709(3) 0.0386 1.0000 Uani . . . . . .
C12 C 0.3813(8) 0.6695(5) 0.7308(8) 0.1364 1.0000 Uani . . . . . .
C13 C 0.2558(3) 0.3991(3) 0.8585(2) 0.0249 1.0000 Uani . . . . . .
C14 C 0.1503(4) 0.4232(3) 0.8335(2) 0.0328 1.0000 Uani . . . . . .
C15 C 0.0528(4) 0.4246(4) 0.8751(3) 0.0397 1.0000 Uani . . . . . .
C16 C 0.0570(4) 0.4012(3) 0.9413(3) 0.0386 1.0000 Uani . . . . . .
C17 C 0.1591(4) 0.3775(3) 0.9664(2) 0.0364 1.0000 Uani . . . . . .
C18 C 0.2605(4) 0.3770(3) 0.9257(2) 0.0301 1.0000 Uani . . . . . .
C19 C 0.4670(4) 0.3278(3) 0.8353(2) 0.0240 1.0000 Uani . . . . . .
C20 C 0.5926(4) 0.3746(3) 0.8878(2) 0.0315 1.0000 Uani . . . . . .
C21 C 0.6496(4) 0.3167(4) 0.9117(3) 0.0399 1.0000 Uani . . . . . .
C22 C 0.5862(5) 0.2133(4) 0.8840(3) 0.0432 1.0000 Uani . . . . . .
C23 C 0.4607(6) 0.1653(4) 0.8319(3) 0.0507 1.0000 Uani . . . . . .
C24 C 0.4030(5) 0.2218(3) 0.8077(3) 0.0389 1.0000 Uani . . . . . .
C25 C 0.5018(4) 0.5307(3) 0.8500(2) 0.0232 1.0000 Uani . . . . . .
C26 C 0.4896(4) 0.6081(3) 0.9142(2) 0.0276 1.0000 Uani . . . . . .
C27 C 0.5799(4) 0.7088(3) 0.9410(2) 0.0319 1.0000 Uani . . . . . .
C28 C 0.6839(4) 0.7343(3) 0.9057(2) 0.0296 1.0000 Uani . . . . . .
C29 C 0.7000(4) 0.6585(3) 0.8414(2) 0.0259 1.0000 Uani . . . . . .
C30 C 0.6089(4) 0.5591(3) 0.8157(2) 0.0230 1.0000 Uani . . . . . .
C31 C 0.6563(3) 0.5069(3) 0.6904(2) 0.0228 1.0000 Uani . . . . . .
C32 C 0.7497(4) 0.6044(3) 0.7095(2) 0.0238 1.0000 Uani . . . . . .
C33 C 0.7803(4) 0.6284(3) 0.6453(2) 0.0284 1.0000 Uani . . . . . .
C34 C 0.7178(4) 0.5569(3) 0.5664(2) 0.0288 1.0000 Uani . . . . . .
C35 C 0.6279(4) 0.4608(3) 0.5504(2) 0.0266 1.0000 Uani . . . . . .
C36 C 0.5952(3) 0.4330(3) 0.6132(2) 0.0224 1.0000 Uani . . . . . .
C37 C 0.8112(4) 0.6760(3) 0.7978(2) 0.0276 1.0000 Uani . . . . . .
C38 C 0.9195(4) 0.6431(4) 0.8299(3) 0.0361 1.0000 Uani . . . . . .
C39 C 0.8765(4) 0.7885(3) 0.8114(3) 0.0364 1.0000 Uani . . . . . .
C40 C 0.5508(3) 0.2428(3) 0.6314(2) 0.0228 1.0000 Uani . . . . . .
C41 C 0.6779(4) 0.2861(3) 0.6799(2) 0.0312 1.0000 Uani . . . . . .
C42 C 0.7313(4) 0.2263(3) 0.7054(3) 0.0374 1.0000 Uani . . . . . .
C43 C 0.6591(4) 0.1244(3) 0.6825(3) 0.0370 1.0000 Uani . . . . . .
C44 C 0.5303(4) 0.0779(3) 0.6313(3) 0.0413 1.0000 Uani . . . . . .
C45 C 0.4772(4) 0.1372(3) 0.6075(3) 0.0355 1.0000 Uani . . . . . .
C46 C 0.4104(3) 0.2404(3) 0.4921(2) 0.0212 1.0000 Uani . . . . . .
C47 C 0.4961(4) 0.2085(3) 0.4469(2) 0.0290 1.0000 Uani . . . . . .
C48 C 0.4521(4) 0.1527(3) 0.3652(2) 0.0329 1.0000 Uani . . . . . .
C49 C 0.3222(4) 0.1257(3) 0.3262(2) 0.0300 1.0000 Uani . . . . . .
C50 C 0.2357(4) 0.1563(3) 0.3700(2) 0.0262 1.0000 Uani . . . . . .
C51 C 0.2794(3) 0.2130(3) 0.4522(2) 0.0219 1.0000 Uani . . . . . .
C52 C 0.0653(8) 1.0995(6) 0.8656(5) 0.0811 1.0000 Uani . . . . . .
Cu1 Cu 0.30749(5) 0.33518(4) 0.66683(3) 0.0209 1.0000 Uani . . . . . .
P2 P 0.38278(8) 0.39789(7) 0.80145(5) 0.0211 1.0000 Uani . . . . . .
O1 O 0.6183(2) 0.48022(18) 0.75205(14) 0.0226 1.0000 Uani . . . . . .
P1 P 0.46397(8) 0.31339(7) 0.60012(5) 0.0200 1.0000 Uani . . . . . .
N2 N 0.1799(3) 0.3973(2) 0.63198(17) 0.0250 1.0000 Uani . . . . . .
N1 N 0.1319(3) 0.2091(2) 0.62401(18) 0.0243 1.0000 Uani . . . . . .
Cl1 Cl -0.0193(2) 1.12637(15) 0.79716(11) 0.0900 1.0000 Uani . . . . . .
Cl2 Cl -0.0165(3) 1.08342(19) 0.93884(13) 0.1258 1.0000 Uani . . . . . .
P3 P 0.16998(9) 0.85385(8) 0.66066(6) 0.0298 1.0000 Uani . . . . . .
F5 F 0.1150(3) 0.7697(2) 0.6961(2) 0.0539 1.0000 Uani . . . . . .
F6 F 0.2243(3) 0.7790(2) 0.60021(17) 0.0538 1.0000 Uani . . . . . .
F4 F 0.3084(2) 0.9031(2) 0.72593(16) 0.0426 1.0000 Uani . . . . . .
F2 F 0.2240(3) 0.9362(3) 0.6255(2) 0.0681 1.0000 Uani . . . . . .
F1 F 0.0311(2) 0.8040(2) 0.59562(17) 0.0461 1.0000 Uani . . . . . .
F3 F 0.1141(3) 0.9263(2) 0.72175(19) 0.0566 1.0000 Uani . . . . . .
O2 O -0.2875(6) 1.2025(5) 1.0678(4) 0.1027 1.0000 Uani . . . . . .
O3 O 0.2622(13) 0.9902(6) 0.9476(6) 0.0891 0.5000 Uani . . . . . .
H11 H 0.1908 0.1040 0.6378 0.0349 1.0000 Uiso R . . . . .
H21 H -0.0174 -0.0287 0.5941 0.0425 1.0000 Uiso R . . . . .
H31 H -0.2044 0.0018 0.5523 0.0453 1.0000 Uiso R . . . . .
H41 H -0.1758 0.1603 0.5497 0.0415 1.0000 Uiso R . . . . .
H71 H -0.1387 0.3128 0.5597 0.0540 1.0000 Uiso R . . . . .
H81 H -0.0826 0.4837 0.5753 0.0641 1.0000 Uiso R . . . . .
H91 H 0.1384 0.5948 0.6225 0.0553 1.0000 Uiso R . . . . .
H111 H 0.4013 0.5334 0.6957 0.0465 1.0000 Uiso R . . . . .
H112 H 0.3916 0.5698 0.6272 0.0465 1.0000 Uiso R . . . . .
H121 H 0.4742 0.7093 0.7484 0.1625 1.0000 Uiso R . . . . .
H122 H 0.3476 0.6647 0.7753 0.1625 1.0000 Uiso R . . . . .
H123 H 0.3378 0.7011 0.7068 0.1625 1.0000 Uiso R . . . . .
H141 H 0.1458 0.4386 0.7878 0.0397 1.0000 Uiso R . . . . .
H151 H -0.0179 0.4419 0.8581 0.0479 1.0000 Uiso R . . . . .
H161 H -0.0112 0.4015 0.9691 0.0465 1.0000 Uiso R . . . . .
H171 H 0.1619 0.3614 1.0118 0.0439 1.0000 Uiso R . . . . .
H181 H 0.3321 0.3615 0.9439 0.0363 1.0000 Uiso R . . . . .
H201 H 0.6393 0.4465 0.9073 0.0379 1.0000 Uiso R . . . . .
H211 H 0.7347 0.3498 0.9481 0.0482 1.0000 Uiso R . . . . .
H221 H 0.6273 0.1744 0.9002 0.0521 1.0000 Uiso R . . . . .
H231 H 0.4147 0.0934 0.8130 0.0607 1.0000 Uiso R . . . . .
H241 H 0.3176 0.1881 0.7714 0.0469 1.0000 Uiso R . . . . .
H261 H 0.4197 0.5922 0.9397 0.0332 1.0000 Uiso R . . . . .
H271 H 0.5700 0.7610 0.9844 0.0384 1.0000 Uiso R . . . . .
H281 H 0.7445 0.8034 0.9252 0.0357 1.0000 Uiso R . . . . .
H331 H 0.8440 0.6939 0.6553 0.0341 1.0000 Uiso R . . . . .
H341 H 0.7377 0.5751 0.5234 0.0347 1.0000 Uiso R . . . . .
H351 H 0.5875 0.4127 0.4965 0.0322 1.0000 Uiso R . . . . .
H381 H 0.9593 0.6865 0.8849 0.0435 1.0000 Uiso R . . . . .
H382 H 0.9856 0.6484 0.8004 0.0435 1.0000 Uiso R . . . . .
H383 H 0.8794 0.5743 0.8238 0.0435 1.0000 Uiso R . . . . .
H391 H 0.9130 0.8297 0.8671 0.0439 1.0000 Uiso R . . . . .
H392 H 0.9453 0.7962 0.7840 0.0439 1.0000 Uiso R . . . . .
H393 H 0.8118 0.8092 0.7916 0.0439 1.0000 Uiso R . . . . .
H411 H 0.7293 0.3568 0.6960 0.0375 1.0000 Uiso R . . . . .
H421 H 0.8187 0.2569 0.7390 0.0450 1.0000 Uiso R . . . . .
H431 H 0.6957 0.0849 0.7010 0.0445 1.0000 Uiso R . . . . .
H441 H 0.4807 0.0066 0.6136 0.0495 1.0000 Uiso R . . . . .
H451 H 0.3895 0.1066 0.5744 0.0429 1.0000 Uiso R . . . . .
H471 H 0.5852 0.2257 0.4730 0.0350 1.0000 Uiso R . . . . .
H481 H 0.5115 0.1328 0.3354 0.0396 1.0000 Uiso R . . . . .
H491 H 0.2920 0.0864 0.2700 0.0361 1.0000 Uiso R . . . . .
H501 H 0.1465 0.1383 0.3434 0.0316 1.0000 Uiso R . . . . .
H511 H 0.2197 0.2334 0.4816 0.0265 1.0000 Uiso R . . . . .
H521 H 0.1495 1.1543 0.8913 0.0966 1.0000 Uiso R . . . . .
H522 H 0.0778 1.0382 0.8376 0.0966 1.0000 Uiso R . . . . .
H3 H 0.1956 1.0127 0.9457 0.1045 0.5000 Uiso R . . . . .
H30 H 0.2732 0.9704 0.8974 0.1045 0.5000 Uiso R . . . . .
H2 H -0.2326 1.1782 1.0415 0.1206 1.0000 Uiso R . . . . .
H20 H -0.2523 1.2082 1.1165 0.1206 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11494(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
C1 . C2 . 1.384(6) yes
C1 . N1 . 1.342(5) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.385(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.377(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.395(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.487(6) yes
C5 . N1 . 1.349(5) yes
C6 . C7 . 1.398(6) yes
C6 . N2 . 1.347(5) yes
C7 . C8 . 1.392(7) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.361(8) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.388(6) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.509(6) yes
C10 . N2 . 1.340(5) yes
C11 . C12 . 1.507(8) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . C14 . 1.398(5) yes
C13 . C18 . 1.392(5) yes
C13 . P2 . 1.831(4) yes
C14 . C15 . 1.381(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.385(7) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.363(7) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.407(5) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.394(5) yes
C19 . C24 . 1.396(6) yes
C19 . P2 . 1.826(4) yes
C20 . C21 . 1.383(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.362(7) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.389(7) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.373(7) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.395(5) yes
C25 . C30 . 1.410(5) yes
C25 . P2 . 1.828(4) yes
C26 . C27 . 1.393(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.387(6) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.401(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.385(5) yes
C29 . C37 . 1.534(5) yes
C30 . O1 . 1.389(4) yes
C31 . C32 . 1.392(5) yes
C31 . C36 . 1.385(5) yes
C31 . O1 . 1.393(4) yes
C32 . C33 . 1.396(5) yes
C32 . C37 . 1.528(5) yes
C33 . C34 . 1.399(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.375(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.406(5) yes
C35 . H351 . 0.950 no
C36 . P1 . 1.831(4) yes
C37 . C38 . 1.563(6) yes
C37 . C39 . 1.533(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . C41 . 1.381(5) yes
C40 . C45 . 1.414(5) yes
C40 . P1 . 1.830(4) yes
C41 . C42 . 1.403(6) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.367(6) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.411(6) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.376(6) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
C46 . C47 . 1.408(5) yes
C46 . C51 . 1.398(5) yes
C46 . P1 . 1.820(3) yes
C47 . C48 . 1.378(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.383(6) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.395(5) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.388(5) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . Cl1 . 1.724(9) yes
C52 . Cl2 . 1.741(8) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
Cu1 . P2 . 2.2665(10) yes
Cu1 . P1 . 2.2548(10) yes
Cu1 . N2 . 2.080(3) yes
Cu1 . N1 . 2.056(3) yes
P3 . F5 . 1.608(3) yes
P3 . F6 . 1.600(3) yes
P3 . F4 . 1.600(3) yes
P3 . F2 . 1.581(3) yes
P3 . F1 . 1.601(3) yes
P3 . F3 . 1.596(3) yes
O2 . H2 . 0.900 no
O2 . H20 . 0.900 no
O3 . H3 . 0.900 no
O3 . H30 . 0.900 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
C2 . C1 . N1 . 123.1(4) yes
C2 . C1 . H11 . 118.4 no
N1 . C1 . H11 . 118.4 no
C1 . C2 . C3 . 117.7(4) yes
C1 . C2 . H21 . 121.1 no
C3 . C2 . H21 . 121.1 no
C2 . C3 . C4 . 119.8(4) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 119.4(4) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 123.3(4) yes
C4 . C5 . N1 . 120.9(4) yes
C6 . C5 . N1 . 115.7(3) yes
C5 . C6 . C7 . 122.2(4) yes
C5 . C6 . N2 . 116.3(3) yes
C7 . C6 . N2 . 121.5(4) yes
C6 . C7 . C8 . 118.6(4) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C9 . 119.0(4) yes
C7 . C8 . H81 . 120.5 no
C9 . C8 . H81 . 120.5 no
C8 . C9 . C10 . 120.4(4) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 122.2(4) yes
C9 . C10 . N2 . 121.0(4) yes
C11 . C10 . N2 . 116.8(4) yes
C10 . C11 . C12 . 113.9(5) yes
C10 . C11 . H111 . 108.3 no
C12 . C11 . H111 . 108.6 no
C10 . C11 . H112 . 108.4 no
C12 . C11 . H112 . 108.0 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.1 no
H121 . C12 . H122 . 109.5 no
C11 . C12 . H123 . 109.7 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C14 . C13 . C18 . 118.9(3) yes
C14 . C13 . P2 . 118.7(3) yes
C18 . C13 . P2 . 122.4(3) yes
C13 . C14 . C15 . 120.2(4) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.6(4) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 119.9(4) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 120.4(4) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C13 . 119.9(4) yes
C17 . C18 . H181 . 120.1 no
C13 . C18 . H181 . 120.0 no
C20 . C19 . C24 . 117.7(4) yes
C20 . C19 . P2 . 123.5(3) yes
C24 . C19 . P2 . 118.8(3) yes
C19 . C20 . C21 . 120.3(4) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 121.4(4) yes
C20 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 119.3 no
C21 . C22 . C23 . 119.2(4) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 120.0(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 121.4(4) yes
C19 . C24 . H241 . 119.3 no
C23 . C24 . H241 . 119.3 no
C26 . C25 . C30 . 117.1(3) yes
C26 . C25 . P2 . 125.4(3) yes
C30 . C25 . P2 . 117.3(3) yes
C25 . C26 . C27 . 120.1(3) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 121.4(4) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 119.3 no
C27 . C28 . C29 . 120.3(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 117.3(3) yes
C28 . C29 . C37 . 125.6(3) yes
C30 . C29 . C37 . 117.1(3) yes
C25 . C30 . C29 . 123.8(3) yes
C25 . C30 . O1 . 115.7(3) yes
C29 . C30 . O1 . 120.5(3) yes
C32 . C31 . C36 . 124.5(3) yes
C32 . C31 . O1 . 119.1(3) yes
C36 . C31 . O1 . 116.4(3) yes
C31 . C32 . C33 . 116.7(3) yes
C31 . C32 . C37 . 118.1(3) yes
C33 . C32 . C37 . 125.2(3) yes
C32 . C33 . C34 . 120.6(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.8(3) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C36 . 120.5(3) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C31 . 116.9(3) yes
C35 . C36 . P1 . 124.7(3) yes
C31 . C36 . P1 . 117.9(3) yes
C29 . C37 . C32 . 106.8(3) yes
C29 . C37 . C38 . 108.6(3) yes
C32 . C37 . C38 . 107.8(3) yes
C29 . C37 . C39 . 112.1(3) yes
C32 . C37 . C39 . 112.7(3) yes
C38 . C37 . C39 . 108.7(3) yes
C37 . C38 . H381 . 109.5 no
C37 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C37 . C39 . H391 . 109.4 no
C37 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.5 no
C37 . C39 . H393 . 109.5 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C41 . C40 . C45 . 118.6(3) yes
C41 . C40 . P1 . 124.9(3) yes
C45 . C40 . P1 . 116.4(3) yes
C40 . C41 . C42 . 120.3(4) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 120.8(4) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 120.0(4) yes
C42 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 119.1(4) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 120.4 no
C40 . C45 . C44 . 121.3(4) yes
C40 . C45 . H451 . 119.3 no
C44 . C45 . H451 . 119.4 no
C47 . C46 . C51 . 118.4(3) yes
C47 . C46 . P1 . 122.2(3) yes
C51 . C46 . P1 . 119.5(3) yes
C46 . C47 . C48 . 120.7(3) yes
C46 . C47 . H471 . 119.6 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 120.6(4) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 119.6(4) yes
C48 . C49 . H491 . 120.3 no
C50 . C49 . H491 . 120.2 no
C49 . C50 . C51 . 120.2(3) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 119.9 no
C46 . C51 . C50 . 120.6(3) yes
C46 . C51 . H511 . 119.7 no
C50 . C51 . H511 . 119.7 no
Cl1 . C52 . Cl2 . 113.8(5) yes
Cl1 . C52 . H521 . 108.4 no
Cl2 . C52 . H521 . 108.4 no
Cl1 . C52 . H522 . 108.4 no
Cl2 . C52 . H522 . 108.4 no
H521 . C52 . H522 . 109.5 no
P2 . Cu1 . P1 . 113.33(4) yes
P2 . Cu1 . N2 . 113.26(9) yes
P1 . Cu1 . N2 . 119.59(8) yes
P2 . Cu1 . N1 . 112.16(9) yes
P1 . Cu1 . N1 . 113.96(9) yes
N2 . Cu1 . N1 . 80.40(12) yes
C13 . P2 . C25 . 102.27(17) yes
C13 . P2 . C19 . 102.96(17) yes
C25 . P2 . C19 . 103.84(16) yes
C13 . P2 . Cu1 . 115.69(12) yes
C25 . P2 . Cu1 . 115.71(11) yes
C19 . P2 . Cu1 . 114.60(12) yes
C31 . O1 . C30 . 114.2(3) yes
C36 . P1 . C40 . 105.12(16) yes
C36 . P1 . C46 . 103.75(16) yes
C40 . P1 . C46 . 101.72(16) yes
C36 . P1 . Cu1 . 114.11(12) yes
C40 . P1 . Cu1 . 112.65(11) yes
C46 . P1 . Cu1 . 117.96(12) yes
C6 . N2 . C10 . 119.5(3) yes
C6 . N2 . Cu1 . 113.2(3) yes
C10 . N2 . Cu1 . 127.2(3) yes
C5 . N1 . C1 . 118.9(3) yes
C5 . N1 . Cu1 . 114.3(3) yes
C1 . N1 . Cu1 . 126.8(3) yes
F5 . P3 . F6 . 89.36(18) yes
F5 . P3 . F4 . 89.41(16) yes
F6 . P3 . F4 . 89.86(14) yes
F5 . P3 . F2 . 179.8(2) yes
F6 . P3 . F2 . 90.5(2) yes
F4 . P3 . F2 . 90.68(17) yes
F5 . P3 . F1 . 90.15(16) yes
F6 . P3 . F1 . 90.12(15) yes
F4 . P3 . F1 . 179.57(16) yes
F2 . P3 . F1 . 89.75(17) yes
F5 . P3 . F3 . 89.14(18) yes
F6 . P3 . F3 . 178.50(19) yes
F4 . P3 . F3 . 90.23(15) yes
F2 . P3 . F3 . 91.0(2) yes
F1 . P3 . F3 . 89.78(16) yes
H2 . O2 . H20 . 97.9 no
H3 . O3 . H30 . 104.7 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
2 1 0 x .
2 0 1 x .
-1 -1 5 x .
0 -4 4 x .
-3 -5 4 x .
-3 2 1 x .
-2 4 2 x .
0 1 8 x .
-4 1 2 x .
1 1 3 x .
2 -4 5 x .
1 -5 6 x .
1 0 6 x .
2 -6 1 x .
-2 -3 3 x .
1 -3 5 x .
2 -1 2 x .
2 3 3 x .
0 -5 6 x .
-3 -4 5 x .
-3 0 1 x .
2 -4 3 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_SK042_123K_1
_audit_block_doi                 10.5517/cc1k5r6p
_database_code_depnum_ccdc_archive 'CCDC 1435492'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5TC03725E 2016
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'sk042_123k_1_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Sarah Keller'
#end of refcif 
_cell_length_a                   10.1842(7)
_cell_length_b                   29.746(2)
_cell_length_c                   16.1630(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.762(3)
_cell_angle_gamma                90
_cell_volume                     4839.3(6)

_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 = C55 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.40 Fooo =   2096.00 Mu =     21.26 M =   1019.42
# Found Formula = C55 H44 Cu1 F6 N2 O1 P3 
# Dc =      1.40 FOOO =   2096.00 Mu =     21.26 M =   1019.42

_chemical_formula_sum            'C55 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_moiety         'C55 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_weight         1019.42


_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    2.126

# Sheldrick geometric approximatio 0.84 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.94
_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        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            45877
_reflns_number_total             8964
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8964 
# Theoretical number of reflections is about 18425 


_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_max         70.194
_diffrn_measured_fraction_theta_max 0.972

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              36
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_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         -0.99
_refine_diff_density_max         1.56


# 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>-10.0\s(I)
_refine_ls_number_reflns         8845
_refine_ls_number_restraints     0
_refine_ls_number_parameters     613
_oxford_refine_ls_R_factor_ref   0.0616
_refine_ls_wR_factor_ref         0.1159
_refine_ls_goodness_of_fit_ref   1.0005
_refine_ls_shift/su_max          0.0007193
_refine_ls_shift/su_mean         0.0000231


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8845
_refine_ls_R_factor_all          0.0616
_refine_ls_wR_factor_all         0.1159

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8089
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.0715

# 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: 
 1.27 1.35 0.336 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.3252(4) 0.40961(14) 0.0610(3) 0.0313 1.0000 Uani . . . . . .
C2 C 0.4017(5) 0.42611(16) 0.0042(3) 0.0397 1.0000 Uani . . . . . .
C3 C 0.5219(5) 0.44499(17) 0.0341(3) 0.0434 1.0000 Uani . . . . . .
C4 C 0.5628(4) 0.44719(16) 0.1190(3) 0.0410 1.0000 Uani . . . . . .
C5 C 0.4809(4) 0.42972(13) 0.1735(3) 0.0291 1.0000 Uani . . . . . .
C6 C 0.5167(4) 0.43039(14) 0.2660(3) 0.0315 1.0000 Uani . . . . . .
C7 C 0.6055(5) 0.46130(16) 0.3065(3) 0.0465 1.0000 Uani . . . . . .
C8 C 0.6271(5) 0.46190(17) 0.3928(3) 0.0542 1.0000 Uani . . . . . .
C9 C 0.5655(5) 0.43038(17) 0.4361(3) 0.0450 1.0000 Uani . . . . . .
C10 C 0.4818(4) 0.39848(14) 0.3920(3) 0.0300 1.0000 Uani . . . . . .
C11 C 0.4273(4) 0.36032(14) 0.4362(2) 0.0272 1.0000 Uani . . . . . .
C12 C 0.3706(5) 0.36689(16) 0.5075(3) 0.0388 1.0000 Uani . . . . . .
C13 C 0.3228(5) 0.33069(18) 0.5478(3) 0.0461 1.0000 Uani . . . . . .
C14 C 0.3345(5) 0.28780(17) 0.5179(3) 0.0415 1.0000 Uani . . . . . .
C15 C 0.3942(4) 0.28044(15) 0.4485(3) 0.0347 1.0000 Uani . . . . . .
C16 C 0.4390(4) 0.31692(14) 0.4066(3) 0.0271 1.0000 Uani . . . . . .
C17 C 0.1347(4) 0.47183(13) 0.3181(3) 0.0272 1.0000 Uani . . . . . .
C18 C 0.2415(4) 0.49559(14) 0.2961(3) 0.0353 1.0000 Uani . . . . . .
C19 C 0.2712(5) 0.53874(15) 0.3269(3) 0.0452 1.0000 Uani . . . . . .
C20 C 0.1939(5) 0.55754(16) 0.3801(3) 0.0488 1.0000 Uani . . . . . .
C21 C 0.0896(6) 0.53436(17) 0.4043(3) 0.0514 1.0000 Uani . . . . . .
C22 C 0.0593(5) 0.49120(15) 0.3732(3) 0.0408 1.0000 Uani . . . . . .
C23 C -0.0145(4) 0.39018(13) 0.3316(2) 0.0238 1.0000 Uani . . . . . .
C24 C -0.1384(4) 0.37384(15) 0.2986(3) 0.0325 1.0000 Uani . . . . . .
C25 C -0.2150(4) 0.35091(17) 0.3490(3) 0.0407 1.0000 Uani . . . . . .
C26 C -0.1696(5) 0.34413(16) 0.4325(3) 0.0391 1.0000 Uani . . . . . .
C27 C -0.0461(5) 0.36018(15) 0.4667(3) 0.0363 1.0000 Uani . . . . . .
C28 C 0.0312(4) 0.38285(14) 0.4162(3) 0.0304 1.0000 Uani . . . . . .
C29 C -0.0092(3) 0.43326(13) 0.1704(2) 0.0210 1.0000 Uani . . . . . .
C30 C -0.0529(4) 0.47743(13) 0.1539(3) 0.0253 1.0000 Uani . . . . . .
C31 C -0.1165(4) 0.48893(13) 0.0747(3) 0.0268 1.0000 Uani . . . . . .
C32 C -0.1385(4) 0.45725(14) 0.0110(3) 0.0262 1.0000 Uani . . . . . .
C33 C -0.1011(4) 0.41260(13) 0.0262(2) 0.0231 1.0000 Uani . . . . . .
C34 C -0.0372(3) 0.40191(12) 0.1061(2) 0.0192 1.0000 Uani . . . . . .
C35 C -0.1266(4) 0.37434(14) -0.0380(2) 0.0263 1.0000 Uani . . . . . .
C36 C -0.2462(4) 0.34624(15) -0.0177(3) 0.0345 1.0000 Uani . . . . . .
C37 C -0.1575(5) 0.39162(16) -0.1278(3) 0.0402 1.0000 Uani . . . . . .
C38 C -0.0028(4) 0.34454(13) -0.0233(2) 0.0239 1.0000 Uani . . . . . .
C39 C 0.0573(4) 0.32477(15) -0.0862(3) 0.0312 1.0000 Uani . . . . . .
C40 C 0.1651(4) 0.29641(15) -0.0669(3) 0.0325 1.0000 Uani . . . . . .
C41 C 0.2174(4) 0.28771(13) 0.0160(2) 0.0262 1.0000 Uani . . . . . .
C42 C 0.1628(4) 0.30820(13) 0.0810(2) 0.0214 1.0000 Uani . . . . . .
C43 C 0.0539(4) 0.33600(12) 0.0593(2) 0.0199 1.0000 Uani . . . . . .
C44 C 0.3881(4) 0.27316(13) 0.1898(2) 0.0235 1.0000 Uani . . . . . .
C45 C 0.5040(4) 0.29597(15) 0.1817(3) 0.0361 1.0000 Uani . . . . . .
C46 C 0.6229(5) 0.27325(19) 0.1833(3) 0.0464 1.0000 Uani . . . . . .
C47 C 0.6260(5) 0.22699(18) 0.1920(3) 0.0426 1.0000 Uani . . . . . .
C48 C 0.5107(5) 0.20349(16) 0.1971(3) 0.0365 1.0000 Uani . . . . . .
C49 C 0.3930(4) 0.22681(14) 0.1976(3) 0.0304 1.0000 Uani . . . . . .
C50 C 0.1285(3) 0.27050(12) 0.2414(2) 0.0218 1.0000 Uani . . . . . .
C51 C 0.0700(4) 0.23198(14) 0.2022(3) 0.0289 1.0000 Uani . . . . . .
C52 C -0.0014(4) 0.20277(14) 0.2452(3) 0.0335 1.0000 Uani . . . . . .
C53 C -0.0165(4) 0.21221(14) 0.3274(3) 0.0328 1.0000 Uani . . . . . .
C54 C 0.0367(4) 0.25099(14) 0.3658(3) 0.0310 1.0000 Uani . . . . . .
C55 C 0.1095(4) 0.28021(13) 0.3226(3) 0.0247 1.0000 Uani . . . . . .
Cu1 Cu 0.27461(5) 0.377980(18) 0.23706(3) 0.0191 1.0000 Uani . . . . . .
P2 P 0.23764(9) 0.30695(3) 0.19160(6) 0.0185 1.0000 Uani . . . . . .
O1 O 0.0039(2) 0.35772(8) 0.12421(15) 0.0199 1.0000 Uani . . . . . .
P1 P 0.09743(9) 0.41713(3) 0.26811(6) 0.0201 1.0000 Uani . . . . . .
N1 N 0.3634(3) 0.41090(11) 0.1445(2) 0.0259 1.0000 Uani . . . . . .
N2 N 0.4535(3) 0.39967(11) 0.3078(2) 0.0247 1.0000 Uani . . . . . .
P3 P 0.24963(15) 0.41726(4) 0.74007(9) 0.0489 1.0000 Uani . . . . . .
F3 F 0.3766(4) 0.41288(12) 0.6938(2) 0.0741 1.0000 Uani . . . . . .
F4 F 0.2034(3) 0.45970(11) 0.6853(2) 0.0753 1.0000 Uani . . . . . .
F5 F 0.1248(4) 0.42154(11) 0.7865(3) 0.1060 1.0000 Uani . . . . . .
F6 F 0.1664(4) 0.38575(12) 0.6714(3) 0.0977 1.0000 Uani . . . . . .
F2 F 0.3344(4) 0.44952(11) 0.80721(19) 0.0746 1.0000 Uani . . . . . .
F1 F 0.2937(5) 0.37416(11) 0.7923(3) 0.1080 1.0000 Uani . . . . . .
H11 H 0.2393 0.3960 0.0417 0.0376 1.0000 Uiso R . . . . .
H21 H 0.3709 0.4241 -0.0548 0.0469 1.0000 Uiso R . . . . .
H31 H 0.5797 0.4566 -0.0032 0.0525 1.0000 Uiso R . . . . .
H41 H 0.6461 0.4613 0.1405 0.0473 1.0000 Uiso R . . . . .
H71 H 0.6486 0.4830 0.2750 0.0540 1.0000 Uiso R . . . . .
H81 H 0.6836 0.4846 0.4204 0.0668 1.0000 Uiso R . . . . .
H91 H 0.5759 0.4302 0.4957 0.0554 1.0000 Uiso R . . . . .
H121 H 0.3657 0.3966 0.5290 0.0462 1.0000 Uiso R . . . . .
H131 H 0.2781 0.3360 0.5962 0.0558 1.0000 Uiso R . . . . .
H141 H 0.3018 0.2631 0.5444 0.0483 1.0000 Uiso R . . . . .
H151 H 0.4047 0.2504 0.4281 0.0413 1.0000 Uiso R . . . . .
H161 H 0.4798 0.3126 0.3571 0.0330 1.0000 Uiso R . . . . .
H181 H 0.2937 0.4816 0.2588 0.0441 1.0000 Uiso R . . . . .
H191 H 0.3435 0.5549 0.3107 0.0578 1.0000 Uiso R . . . . .
H201 H 0.2113 0.5869 0.3990 0.0586 1.0000 Uiso R . . . . .
H211 H 0.0389 0.5476 0.4424 0.0615 1.0000 Uiso R . . . . .
H221 H -0.0157 0.4753 0.3876 0.0488 1.0000 Uiso R . . . . .
H241 H -0.1711 0.3786 0.2398 0.0400 1.0000 Uiso R . . . . .
H251 H -0.3000 0.3397 0.3266 0.0496 1.0000 Uiso R . . . . .
H261 H -0.2233 0.3279 0.4663 0.0467 1.0000 Uiso R . . . . .
H271 H -0.0108 0.3563 0.5232 0.0457 1.0000 Uiso R . . . . .
H281 H 0.1169 0.3938 0.4401 0.0371 1.0000 Uiso R . . . . .
H301 H -0.0378 0.5001 0.1988 0.0293 1.0000 Uiso R . . . . .
H311 H -0.1433 0.5198 0.0639 0.0316 1.0000 Uiso R . . . . .
H321 H -0.1789 0.4661 -0.0434 0.0313 1.0000 Uiso R . . . . .
H362 H -0.2568 0.3217 -0.0578 0.0508 1.0000 Uiso R . . . . .
H361 H -0.3262 0.3647 -0.0239 0.0508 1.0000 Uiso R . . . . .
H363 H -0.2260 0.3343 0.0399 0.0504 1.0000 Uiso R . . . . .
H373 H -0.1761 0.3651 -0.1636 0.0610 1.0000 Uiso R . . . . .
H371 H -0.2348 0.4105 -0.1325 0.0606 1.0000 Uiso R . . . . .
H372 H -0.0821 0.4087 -0.1419 0.0604 1.0000 Uiso R . . . . .
H391 H 0.0234 0.3317 -0.1431 0.0365 1.0000 Uiso R . . . . .
H401 H 0.2058 0.2824 -0.1106 0.0385 1.0000 Uiso R . . . . .
H411 H 0.2927 0.2681 0.0297 0.0348 1.0000 Uiso R . . . . .
H451 H 0.4996 0.3285 0.1765 0.0435 1.0000 Uiso R . . . . .
H461 H 0.7014 0.2894 0.1785 0.0543 1.0000 Uiso R . . . . .
H471 H 0.7084 0.2111 0.1933 0.0510 1.0000 Uiso R . . . . .
H481 H 0.5115 0.1705 0.2035 0.0448 1.0000 Uiso R . . . . .
H491 H 0.3126 0.2111 0.2040 0.0385 1.0000 Uiso R . . . . .
H511 H 0.0805 0.2255 0.1459 0.0349 1.0000 Uiso R . . . . .
H521 H -0.0398 0.1762 0.2186 0.0413 1.0000 Uiso R . . . . .
H531 H -0.0667 0.1918 0.3562 0.0399 1.0000 Uiso R . . . . .
H541 H 0.0234 0.2576 0.4223 0.0374 1.0000 Uiso R . . . . .
H551 H 0.1461 0.3071 0.3484 0.0308 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.062823(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
C1 . C2 . 1.382(6) yes
C1 . N1 . 1.346(5) yes
C1 . H11 . 0.971 no
C2 . C3 . 1.366(7) yes
C2 . H21 . 0.959 no
C3 . C4 . 1.374(7) yes
C3 . H31 . 0.969 no
C4 . C5 . 1.402(6) yes
C4 . H41 . 0.962 no
C5 . C6 . 1.485(6) yes
C5 . N1 . 1.340(5) yes
C6 . C7 . 1.383(6) yes
C6 . N2 . 1.356(5) yes
C7 . C8 . 1.378(7) yes
C7 . H71 . 0.967 no
C8 . C9 . 1.377(7) yes
C8 . H81 . 0.953 no
C9 . C10 . 1.396(6) yes
C9 . H91 . 0.953 no
C10 . C11 . 1.493(6) yes
C10 . N2 . 1.348(5) yes
C11 . C12 . 1.380(6) yes
C11 . C16 . 1.388(6) yes
C12 . C13 . 1.384(7) yes
C12 . H121 . 0.953 no
C13 . C14 . 1.376(7) yes
C13 . H131 . 0.976 no
C14 . C15 . 1.373(6) yes
C14 . H141 . 0.937 no
C15 . C16 . 1.392(6) yes
C15 . H151 . 0.963 no
C16 . H161 . 0.965 no
C17 . C18 . 1.388(6) yes
C17 . C22 . 1.387(6) yes
C17 . P1 . 1.830(4) yes
C18 . C19 . 1.393(6) yes
C18 . H181 . 0.958 no
C19 . C20 . 1.370(7) yes
C19 . H191 . 0.949 no
C20 . C21 . 1.372(8) yes
C20 . H201 . 0.932 no
C21 . C22 . 1.396(6) yes
C21 . H211 . 0.948 no
C22 . H221 . 0.956 no
C23 . C24 . 1.381(6) yes
C23 . C28 . 1.393(5) yes
C23 . P1 . 1.831(4) yes
C24 . C25 . 1.389(6) yes
C24 . H241 . 0.969 no
C25 . C26 . 1.374(6) yes
C25 . H251 . 0.947 no
C26 . C27 . 1.380(7) yes
C26 . H261 . 0.960 no
C27 . C28 . 1.392(6) yes
C27 . H271 . 0.936 no
C28 . H281 . 0.956 no
C29 . C30 . 1.400(5) yes
C29 . C34 . 1.394(5) yes
C29 . P1 . 1.839(4) yes
C30 . C31 . 1.387(6) yes
C30 . H301 . 0.984 no
C31 . C32 . 1.388(6) yes
C31 . H311 . 0.966 no
C32 . C33 . 1.393(6) yes
C32 . H321 . 0.949 no
C33 . C34 . 1.391(5) yes
C33 . C35 . 1.535(5) yes
C34 . O1 . 1.397(4) yes
C35 . C36 . 1.553(6) yes
C35 . C37 . 1.526(5) yes
C35 . C38 . 1.531(5) yes
C36 . H362 . 0.971 no
C36 . H361 . 0.974 no
C36 . H363 . 0.989 no
C37 . H373 . 0.980 no
C37 . H371 . 0.961 no
C37 . H372 . 0.977 no
C38 . C39 . 1.394(6) yes
C38 . C43 . 1.394(5) yes
C39 . C40 . 1.382(6) yes
C39 . H391 . 0.953 no
C40 . C41 . 1.389(6) yes
C40 . H401 . 0.966 no
C41 . C42 . 1.401(5) yes
C41 . H411 . 0.963 no
C42 . C43 . 1.385(5) yes
C42 . P2 . 1.834(4) yes
C43 . O1 . 1.394(4) yes
C44 . C45 . 1.385(6) yes
C44 . C49 . 1.385(6) yes
C44 . P2 . 1.837(4) yes
C45 . C46 . 1.384(6) yes
C45 . H451 . 0.971 no
C46 . C47 . 1.383(7) yes
C46 . H461 . 0.946 no
C47 . C48 . 1.380(7) yes
C47 . H471 . 0.962 no
C48 . C49 . 1.386(6) yes
C48 . H481 . 0.988 no
C49 . H491 . 0.962 no
C50 . C51 . 1.398(5) yes
C50 . C55 . 1.386(5) yes
C50 . P2 . 1.826(4) yes
C51 . C52 . 1.385(6) yes
C51 . H511 . 0.951 no
C52 . C53 . 1.390(6) yes
C52 . H521 . 0.955 no
C53 . C54 . 1.380(6) yes
C53 . H531 . 0.959 no
C54 . C55 . 1.396(6) yes
C54 . H541 . 0.965 no
C55 . H551 . 0.951 no
Cu1 . P2 . 2.2497(11) yes
Cu1 . P1 . 2.2672(11) yes
Cu1 . N1 . 2.104(3) yes
Cu1 . N2 . 2.099(3) yes
P3 . F3 . 1.594(3) yes
P3 . F4 . 1.572(3) yes
P3 . F5 . 1.576(3) yes
P3 . F6 . 1.595(4) yes
P3 . F2 . 1.600(4) yes
P3 . F1 . 1.562(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
C2 . C1 . N1 . 123.3(4) yes
C2 . C1 . H11 . 120.4 no
N1 . C1 . H11 . 116.3 no
C1 . C2 . C3 . 118.5(4) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 121.2 no
C2 . C3 . C4 . 119.5(4) yes
C2 . C3 . H31 . 121.5 no
C4 . C3 . H31 . 119.0 no
C3 . C4 . C5 . 119.4(4) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 123.3(4) yes
C4 . C5 . N1 . 121.4(4) yes
C6 . C5 . N1 . 115.3(3) yes
C5 . C6 . C7 . 121.9(4) yes
C5 . C6 . N2 . 115.5(4) yes
C7 . C6 . N2 . 122.6(4) yes
C6 . C7 . C8 . 118.7(4) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . C9 . 119.4(4) yes
C7 . C8 . H81 . 118.4 no
C9 . C8 . H81 . 122.2 no
C8 . C9 . C10 . 119.6(5) yes
C8 . C9 . H91 . 121.8 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C11 . 121.0(4) yes
C9 . C10 . N2 . 121.2(4) yes
C11 . C10 . N2 . 117.7(3) yes
C10 . C11 . C12 . 121.7(4) yes
C10 . C11 . C16 . 119.0(4) yes
C12 . C11 . C16 . 119.2(4) yes
C11 . C12 . C13 . 120.3(4) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 120.0(4) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . C15 . 120.5(4) yes
C13 . C14 . H141 . 120.7 no
C15 . C14 . H141 . 118.7 no
C14 . C15 . C16 . 119.5(4) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C11 . 120.4(4) yes
C15 . C16 . H161 . 120.9 no
C11 . C16 . H161 . 118.7 no
C18 . C17 . C22 . 119.0(4) yes
C18 . C17 . P1 . 117.3(3) yes
C22 . C17 . P1 . 123.7(3) yes
C17 . C18 . C19 . 121.0(5) yes
C17 . C18 . H181 . 118.1 no
C19 . C18 . H181 . 120.9 no
C18 . C19 . C20 . 119.0(5) yes
C18 . C19 . H191 . 120.2 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . C21 . 121.1(4) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 119.9(5) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C17 . 120.0(5) yes
C21 . C22 . H221 . 120.6 no
C17 . C22 . H221 . 119.4 no
C24 . C23 . C28 . 118.2(4) yes
C24 . C23 . P1 . 123.3(3) yes
C28 . C23 . P1 . 118.3(3) yes
C23 . C24 . C25 . 120.6(4) yes
C23 . C24 . H241 . 119.0 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 120.8(4) yes
C24 . C25 . H251 . 120.8 no
C26 . C25 . H251 . 118.3 no
C25 . C26 . C27 . 119.6(4) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . C28 . 119.7(4) yes
C26 . C27 . H271 . 122.6 no
C28 . C27 . H271 . 117.7 no
C23 . C28 . C27 . 121.2(4) yes
C23 . C28 . H281 . 119.5 no
C27 . C28 . H281 . 119.3 no
C30 . C29 . C34 . 117.6(3) yes
C30 . C29 . P1 . 122.5(3) yes
C34 . C29 . P1 . 119.5(3) yes
C29 . C30 . C31 . 119.8(4) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 120.6 no
C30 . C31 . C32 . 121.1(4) yes
C30 . C31 . H311 . 118.7 no
C32 . C31 . H311 . 120.1 no
C31 . C32 . C33 . 120.5(4) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 117.2(4) yes
C32 . C33 . C35 . 125.0(3) yes
C34 . C33 . C35 . 117.7(3) yes
C29 . C34 . C33 . 123.6(3) yes
C29 . C34 . O1 . 116.9(3) yes
C33 . C34 . O1 . 119.5(3) yes
C33 . C35 . C36 . 108.3(3) yes
C33 . C35 . C37 . 112.5(3) yes
C36 . C35 . C37 . 109.1(3) yes
C33 . C35 . C38 . 105.9(3) yes
C36 . C35 . C38 . 108.0(3) yes
C37 . C35 . C38 . 112.8(3) yes
C35 . C36 . H362 . 105.9 no
C35 . C36 . H361 . 110.3 no
H362 . C36 . H361 . 110.4 no
C35 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 110.1 no
H361 . C36 . H363 . 110.4 no
C35 . C37 . H373 . 106.5 no
C35 . C37 . H371 . 108.7 no
H373 . C37 . H371 . 109.9 no
C35 . C37 . H372 . 110.1 no
H373 . C37 . H372 . 111.6 no
H371 . C37 . H372 . 109.9 no
C35 . C38 . C39 . 125.0(4) yes
C35 . C38 . C43 . 117.8(3) yes
C39 . C38 . C43 . 117.2(4) yes
C38 . C39 . C40 . 121.0(4) yes
C38 . C39 . H391 . 118.5 no
C40 . C39 . H391 . 120.5 no
C39 . C40 . C41 . 120.4(4) yes
C39 . C40 . H401 . 120.9 no
C41 . C40 . H401 . 118.7 no
C40 . C41 . C42 . 120.3(4) yes
C40 . C41 . H411 . 120.7 no
C42 . C41 . H411 . 119.0 no
C41 . C42 . C43 . 117.6(3) yes
C41 . C42 . P2 . 124.6(3) yes
C43 . C42 . P2 . 117.2(3) yes
C38 . C43 . C42 . 123.4(3) yes
C38 . C43 . O1 . 119.4(3) yes
C42 . C43 . O1 . 117.2(3) yes
C45 . C44 . C49 . 118.5(4) yes
C45 . C44 . P2 . 117.3(3) yes
C49 . C44 . P2 . 124.2(3) yes
C44 . C45 . C46 . 121.0(4) yes
C44 . C45 . H451 . 117.9 no
C46 . C45 . H451 . 121.1 no
C45 . C46 . C47 . 119.6(5) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . C48 . 120.3(4) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 119.4(4) yes
C47 . C48 . H481 . 121.1 no
C49 . C48 . H481 . 119.4 no
C48 . C49 . C44 . 121.1(4) yes
C48 . C49 . H491 . 120.6 no
C44 . C49 . H491 . 118.2 no
C51 . C50 . C55 . 119.3(4) yes
C51 . C50 . P2 . 122.2(3) yes
C55 . C50 . P2 . 118.4(3) yes
C50 . C51 . C52 . 120.4(4) yes
C50 . C51 . H511 . 119.8 no
C52 . C51 . H511 . 119.8 no
C51 . C52 . C53 . 119.7(4) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 119.9 no
C52 . C53 . C54 . 120.3(4) yes
C52 . C53 . H531 . 118.7 no
C54 . C53 . H531 . 120.9 no
C53 . C54 . C55 . 119.9(4) yes
C53 . C54 . H541 . 119.6 no
C55 . C54 . H541 . 120.5 no
C54 . C55 . C50 . 120.3(4) yes
C54 . C55 . H551 . 120.5 no
C50 . C55 . H551 . 119.2 no
P2 . Cu1 . P1 . 117.10(4) yes
P2 . Cu1 . N1 . 105.87(10) yes
P1 . Cu1 . N1 . 111.16(9) yes
P2 . Cu1 . N2 . 123.69(9) yes
P1 . Cu1 . N2 . 112.04(10) yes
N1 . Cu1 . N2 . 79.24(13) yes
C44 . P2 . C42 . 102.69(17) yes
C44 . P2 . C50 . 104.33(17) yes
C42 . P2 . C50 . 104.55(17) yes
C44 . P2 . Cu1 . 114.88(13) yes
C42 . P2 . Cu1 . 108.87(13) yes
C50 . P2 . Cu1 . 119.77(13) yes
C34 . O1 . C43 . 114.2(3) yes
C29 . P1 . C23 . 104.99(17) yes
C29 . P1 . C17 . 101.68(18) yes
C23 . P1 . C17 . 104.30(19) yes
C29 . P1 . Cu1 . 109.26(12) yes
C23 . P1 . Cu1 . 118.93(12) yes
C17 . P1 . Cu1 . 115.84(14) yes
C1 . N1 . C5 . 118.0(3) yes
C1 . N1 . Cu1 . 127.5(3) yes
C5 . N1 . Cu1 . 113.8(3) yes
C6 . N2 . C10 . 118.4(3) yes
C6 . N2 . Cu1 . 112.0(3) yes
C10 . N2 . Cu1 . 125.2(3) yes
F3 . P3 . F4 . 89.8(2) yes
F3 . P3 . F5 . 179.5(3) yes
F4 . P3 . F5 . 90.5(2) yes
F3 . P3 . F6 . 90.49(19) yes
F4 . P3 . F6 . 89.9(2) yes
F5 . P3 . F6 . 89.8(2) yes
F3 . P3 . F2 . 88.5(2) yes
F4 . P3 . F2 . 89.11(17) yes
F5 . P3 . F2 . 91.1(2) yes
F6 . P3 . F2 . 178.6(2) yes
F3 . P3 . F1 . 90.0(2) yes
F4 . P3 . F1 . 178.3(3) yes
F5 . P3 . F1 . 89.7(2) yes
F6 . P3 . F1 . 88.4(3) yes
F2 . P3 . F1 . 92.6(2) 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
-2 4 1 x .
2 3 0 x .
0 16 0 x .
2 13 3 x .
3 5 12 x .
1 0 3 x .
-1 12 3 x .
0 1 3 x .
4 10 3 x .
0 5 3 x .
2 4 13 x .
3 16 15 x .
1 10 17 x .
2 12 17 x .
-3 12 12 x .
2 6 15 x .
1 7 14 x .
1 3 12 x .
4 20 12 x .
0 17 10 x .
-1 10 15 x .
2 4 16 x .
-2 24 11 x .
2 14 15 x .
-1 13 15 x .
2 12 15 x .
1 19 9 x .
2 23 13 x .
2 2 14 x .
3 11 9 x .
-3 18 13 x .
4 14 12 x .
-1 22 13 x .
5 16 11 x .
-4 17 14 x .
-2 12 15 x .
-1 21 12 x .
2 14 9 x .
-1 29 9 x .
2 23 12 x .
2 21 8 x .
4 20 13 x .
-1 29 8 x .
4 12 13 x .
-1 24 13 x .
-2 16 14 x .
0 8 15 x .
-3 17 14 x .
1 2 15 x .
-1 20 10 x .
0 16 16 x .
2 13 16 x .
-2 17 16 x .
0 25 11 x .
-2 22 13 x .
1 27 10 x .
1 16 10 x .
2 13 13 x .
-1 22 14 x .
5 15 12 x .
-1 8 13 x .
1 9 16 x .
2 22 10 x .
5 7 11 x .
-2 28 11 x .
4 15 12 x .
-2 27 12 x .
-1 27 11 x .
1 6 16 x .
1 8 15 x .
5 2 9 x .
-3 20 12 x .
5 10 11 x .
0 13 17 x .
-2 21 13 x .
2 17 15 x .
0 13 17 x .
0 12 17 x .
3 13 15 x .
-1 12 14 x .
0 7 16 x .
0 8 14 x .
-1 18 15 x .
2 18 13 x .
-3 21 13 x .
1 10 13 x .
-6 22 12 x .
3 14 12 x .
-1 9 12 x .
-1 19 16 x .
3 10 16 x .
2 11 15 x .
-3 20 14 x .
-3 18 14 x .
1 24 13 x .
-2 26 11 x .
-5 26 11 x .
3 14 16 x .
3 12 16 x .
3 9 16 x .
0 14 16 x .
-2 21 12 x .
0 27 9 x .
-1 10 16 x .
2 15 13 x .
0 5 14 x .
-2 18 15 x .
-1 22 11 x .
1 17 13 x .
-1 11 16 x .
4 6 12 x .
-2 19 13 x .
4 16 13 x .
3 13 14 x .
-6 24 11 x .
-1 13 16 x .
3 20 14 x .
-4 22 13 x .
4 14 14 x .
0 20 9 x .
