# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1350
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Edwin Constable'
;
? # Address for author 1
;
;
? # Footnote for author 1
;
'Valerie Chaurin'
;
? # Address 2
;
;
? # Footnote 2
;
'Catherine E. Housecroft' '' ''
'Markus Neuburger' '' ''
'Silvia Schaffner' '' ''

_publ_contact_author_name        'Edwin Constable'
_publ_contact_author_address     
;
Departement Chemie
University of Basel
Spitalstrasse 51
Basel
CH-4056
SWITZERLAND
;

_publ_contact_author_email       EDWIN.CONSTABLE@UNIBAS.CH

_publ_requested_journal          CrystEngComm

_publ_section_title              
;
The aryl-phen and phen-phen embraces -
new supramolecular motifs
;
_journal_coden_ASTM              ?
_journal_coeditor_code           ?
_journal_coeditor_name           ?
_journal_coeditor_notes          ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?
_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?

# PROCESSING SUMMARY (IUCr Office Use Only):
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_name_full               ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_journal_volume                  ?
_journal_year                    ?
_publ_contact_author_fax         '+44 1865 000000'

_publ_contact_author_phone       '+44 1865 000000'

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E. The figures will be
sent by e-mail.
;
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD
_publ_requested_coeditor_name    'Prof William Clegg'

data_chaurinCuHe
_database_code_depnum_ccdc_archive 'CCDC 675350'
_audit_creation_date             07-12-06
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title '12100940 chaurinCuHe_173k'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   10.1491(3)
_cell_length_b                   11.4654(3)
_cell_length_c                   15.1523(4)
_cell_angle_alpha                71.8196(16)
_cell_angle_beta                 82.5003(13)
_cell_angle_gamma                82.8793(17)
_cell_volume                     1654.33(8)

_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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C38 H28 Cu1 F6 N4 O2 P1
# Dc = 1.57 Fooo = 796.00 Mu = 7.85 M = 781.17
# Found Formula = C38 H28 Cu1 F6 N4 O2 P1
# Dc = 1.57 FOOO = 796.00 Mu = 7.85 M = 781.17

_chemical_formula_sum            'C38 H28 Cu1 F6 N4 O2 P1'
_chemical_formula_moiety         'C38 H28 Cu N4 O2, F6 P'
_chemical_compound_source        ?
_chemical_formula_weight         781.17

_cell_measurement_reflns_used    7411
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.28

_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.785

# Sheldrick geometric approximatio 0.84 0.97
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.97
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      173
_diffrn_reflns_number            14503
_reflns_number_total             7534
_diffrn_reflns_av_R_equivalents  0.016
# Number of reflections with Friedels Law is 7534
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 7560

_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         27.486
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        26.936
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -12
_reflns_limit_h_max              13
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_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     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.33

_refine_ls_number_reflns         5280
_refine_ls_number_restraints     784
_refine_ls_number_parameters     523

#_refine_ls_R_factor_ref 0.0380
_refine_ls_wR_factor_ref         0.0447
_refine_ls_goodness_of_fit_ref   1.1026

#_reflns_number_all 7460
_refine_ls_R_factor_all          0.0576
_refine_ls_wR_factor_all         0.0615

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>2.5σ(I)
_reflns_number_gt                5280
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.0447

_refine_ls_shift/su_max          0.001303

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

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.661 0.530 0.357
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

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

# Replace last . with number of unfound hydrogen atomsattached 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 0.48583(3) 0.63222(3) 0.749326(19) 0.0399 1.0000 Uani . . . . . .
N1 N 0.62425(19) 0.58575(16) 0.83940(13) 0.0396 1.0000 Uani . . . . . .
N2 N 0.36908(18) 0.67967(15) 0.86052(12) 0.0344 1.0000 Uani . . . . . .
N3 N 0.43309(19) 0.56121(17) 0.65552(13) 0.0406 1.0000 Uani . . . . . .
N4 N 0.44601(17) 0.79813(17) 0.64448(12) 0.0361 1.0000 Uani . . . . . .
C1 C 0.7489(2) 0.5373(2) 0.83003(18) 0.0479 1.0000 Uani . . . . . .
C2 C 0.8403(3) 0.5222(3) 0.8956(2) 0.0566 1.0000 Uani . . . . . .
C3 C 0.8019(3) 0.5588(2) 0.97259(19) 0.0531 1.0000 Uani . . . . . .
C4 C 0.6698(2) 0.6101(2) 0.98645(16) 0.0446 1.0000 Uani . . . . . .
C5 C 0.5840(2) 0.62027(19) 0.91802(14) 0.0371 1.0000 Uani . . . . . .
C6 C 0.6210(3) 0.6532(2) 1.06481(17) 0.0519 1.0000 Uani . . . . . .
C7 C 0.4950(3) 0.7049(2) 1.07325(17) 0.0504 1.0000 Uani . . . . . .
C8 C 0.4049(3) 0.7174(2) 1.00474(15) 0.0432 1.0000 Uani . . . . . .
C9 C 0.4484(2) 0.67280(18) 0.92795(14) 0.0366 1.0000 Uani . . . . . .
C10 C 0.2740(3) 0.7735(2) 1.00908(17) 0.0481 1.0000 Uani . . . . . .
C11 C 0.1962(3) 0.7850(2) 0.93930(17) 0.0466 1.0000 Uani . . . . . .
C12 C 0.2461(2) 0.73539(19) 0.86566(15) 0.0382 1.0000 Uani . . . . . .
C13 C 0.1612(2) 0.7453(2) 0.79081(15) 0.0376 1.0000 Uani . . . . . .
C14 C 0.1479(2) 0.6445(2) 0.76134(15) 0.0392 1.0000 Uani . . . . . .
C15 C 0.0685(2) 0.6535(2) 0.69110(16) 0.0426 1.0000 Uani . . . . . .
C16 C 0.0037(2) 0.7669(2) 0.64799(17) 0.0463 1.0000 Uani . . . . . .
C17 C 0.0173(2) 0.8692(2) 0.67542(18) 0.0493 1.0000 Uani . . . . . .
C18 C 0.0935(2) 0.8587(2) 0.74685(17) 0.0441 1.0000 Uani . . . . . .
C19 C -0.0910(3) 0.6867(3) 0.5451(2) 0.0678 1.0000 Uani . . . . . .
C20 C 0.4275(3) 0.4439(2) 0.66064(18) 0.0506 1.0000 Uani . . . . . .
C21 C 0.3726(3) 0.4074(3) 0.5945(2) 0.0613 1.0000 Uani . . . . . .
C22 C 0.3204(3) 0.4958(3) 0.5208(2) 0.0594 1.0000 Uani . . . . . .
C23 C 0.3228(2) 0.6208(3) 0.51235(17) 0.0495 1.0000 Uani . . . . . .
C24 C 0.3822(2) 0.6495(2) 0.58124(15) 0.0407 1.0000 Uani . . . . . .
C25 C 0.2652(3) 0.7194(3) 0.43957(18) 0.0572 1.0000 Uani . . . . . .
C26 C 0.2614(3) 0.8376(3) 0.43882(18) 0.0558 1.0000 Uani . . . . . .
C27 C 0.3182(2) 0.8697(2) 0.50962(16) 0.0456 1.0000 Uani . . . . . .
C28 C 0.3842(2) 0.7758(2) 0.57748(15) 0.0392 1.0000 Uani . . . . . .
C29 C 0.3074(3) 0.9894(2) 0.51687(17) 0.0499 1.0000 Uani . . . . . .
C30 C 0.3642(3) 1.0113(2) 0.58670(17) 0.0476 1.0000 Uani . . . . . .
C31 C 0.4370(2) 0.9136(2) 0.64899(15) 0.0387 1.0000 Uani . . . . . .
C32 C 0.5059(2) 0.93452(19) 0.72217(15) 0.0384 1.0000 Uani . . . . . .
C33 C 0.6341(2) 0.8809(2) 0.73905(15) 0.0393 1.0000 Uani . . . . . .
C34 C 0.6988(2) 0.8965(2) 0.80942(16) 0.0424 1.0000 Uani . . . . . .
C35 C 0.6315(3) 0.9637(2) 0.86595(17) 0.0454 1.0000 Uani . . . . . .
C36 C 0.5027(3) 1.0171(2) 0.85062(19) 0.0506 1.0000 Uani . . . . . .
C37 C 0.4409(2) 1.0047(2) 0.77840(18) 0.0459 1.0000 Uani . . . . . .
C38 C 0.8159(3) 0.9284(3) 0.9575(2) 0.0629 1.0000 Uani . . . . . .
O1 O -0.0761(2) 0.7877(2) 0.57763(15) 0.0630 1.0000 Uani . . . . . .
O2 O 0.6832(2) 0.9810(2) 0.93941(14) 0.0604 1.0000 Uani . . . . . .
P1 P 0.03762(8) 0.24780(6) 0.75593(5) 0.0552 1.0000 Uani D U . . . .
F1 F -0.0767(7) 0.1807(7) 0.7449(7) 0.1266 0.3500 Uani D U . . . .
F2 F 0.1631(8) 0.3062(8) 0.7748(5) 0.1138 0.3500 Uani D U . . . .
F3 F -0.0125(9) 0.3701(6) 0.6908(5) 0.1095 0.3500 Uani D U . . . .
F4 F 0.0992(6) 0.1167(5) 0.8264(4) 0.0720 0.3500 Uani D U . . . .
F5 F -0.0367(9) 0.2757(7) 0.8440(5) 0.1521 0.3500 Uani D U . . . .
F6 F 0.1289(9) 0.2083(7) 0.6776(4) 0.1170 0.3500 Uani D U . . . .
F11 F -0.0167(5) 0.1684(3) 0.7006(3) 0.0957 0.6500 Uani D U . . . .
F12 F 0.0796(6) 0.3347(4) 0.8059(4) 0.1225 0.6500 Uani D U . . . .
F13 F 0.0301(5) 0.3627(4) 0.6614(3) 0.0896 0.6500 Uani D U . . . .
F14 F 0.0329(5) 0.1377(4) 0.8459(3) 0.1149 0.6500 Uani D U . . . .
F15 F -0.1150(4) 0.2906(5) 0.7789(3) 0.1257 0.6500 Uani D U . . . .
F16 F 0.1796(4) 0.2116(4) 0.7235(5) 0.1621 0.6500 Uani D U . . . .
H11 H 0.7794 0.5102 0.7734 0.0548 1.0000 Uiso R . . . . .
H21 H 0.9332 0.4845 0.8856 0.0635 1.0000 Uiso R . . . . .
H31 H 0.8667 0.5496 1.0193 0.0612 1.0000 Uiso R . . . . .
H61 H 0.6813 0.6447 1.1140 0.0624 1.0000 Uiso R . . . . .
H71 H 0.4639 0.7351 1.1283 0.0613 1.0000 Uiso R . . . . .
H101 H 0.2381 0.8048 1.0629 0.0587 1.0000 Uiso R . . . . .
H111 H 0.1044 0.8282 0.9403 0.0567 1.0000 Uiso R . . . . .
H141 H 0.1968 0.5634 0.7915 0.0465 1.0000 Uiso R . . . . .
H151 H 0.0583 0.5794 0.6720 0.0519 1.0000 Uiso R . . . . .
H171 H -0.0284 0.9511 0.6431 0.0585 1.0000 Uiso R . . . . .
H181 H 0.1005 0.9323 0.7675 0.0534 1.0000 Uiso R . . . . .
H191 H -0.1515 0.7143 0.4939 0.0849 1.0000 Uiso R . . . . .
H192 H -0.1301 0.6192 0.5977 0.0849 1.0000 Uiso R . . . . .
H193 H -0.0017 0.6555 0.5207 0.0849 1.0000 Uiso R . . . . .
H201 H 0.4644 0.3784 0.7146 0.0613 1.0000 Uiso R . . . . .
H211 H 0.3714 0.3180 0.6010 0.0773 1.0000 Uiso R . . . . .
H221 H 0.2808 0.4712 0.4729 0.0766 1.0000 Uiso R . . . . .
H251 H 0.2273 0.7001 0.3886 0.0709 1.0000 Uiso R . . . . .
H261 H 0.2185 0.9043 0.3882 0.0654 1.0000 Uiso R . . . . .
H291 H 0.2586 1.0585 0.4713 0.0555 1.0000 Uiso R . . . . .
H301 H 0.3542 1.0959 0.5938 0.0546 1.0000 Uiso R . . . . .
H331 H 0.6809 0.8298 0.6996 0.0463 1.0000 Uiso R . . . . .
H341 H 0.7924 0.8599 0.8191 0.0505 1.0000 Uiso R . . . . .
H361 H 0.4544 1.0648 0.8921 0.0640 1.0000 Uiso R . . . . .
H371 H 0.3495 1.0461 0.7663 0.0555 1.0000 Uiso R . . . . .
H381 H 0.8413 0.9478 1.0127 0.0783 1.0000 Uiso R . . . . .
H382 H 0.8790 0.9639 0.9016 0.0783 1.0000 Uiso R . . . . .
H383 H 0.8203 0.8370 0.9707 0.0783 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4340(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 . N1 . 1.9953(19) yes
Cu1 . N2 . 2.1047(18) yes
Cu1 . N3 . 1.9995(19) yes
Cu1 . N4 . 2.0969(18) yes
N1 . C1 . 1.326(3) yes
N1 . C5 . 1.367(3) yes
N2 . C9 . 1.359(3) yes
N2 . C12 . 1.335(3) yes
N3 . C20 . 1.331(3) yes
N3 . C24 . 1.367(3) yes
N4 . C28 . 1.363(3) yes
N4 . C31 . 1.338(3) yes
C1 . C2 . 1.405(4) yes
C1 . H11 . 1.000 no
C2 . C3 . 1.354(4) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.413(4) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.408(3) yes
C4 . C6 . 1.432(4) yes
C5 . C9 . 1.441(3) yes
C6 . C7 . 1.349(4) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.434(3) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.411(3) yes
C8 . C10 . 1.404(4) yes
C10 . C11 . 1.365(4) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.415(3) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.480(3) yes
C13 . C14 . 1.389(3) yes
C13 . C18 . 1.401(3) yes
C14 . C15 . 1.388(3) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.386(3) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.388(4) yes
C16 . O1 . 1.367(3) yes
C17 . C18 . 1.378(3) yes
C17 . H171 . 1.000 no
C18 . H181 . 1.000 no
C19 . O1 . 1.424(4) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . C21 . 1.398(4) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.367(4) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.402(4) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.410(3) yes
C23 . C25 . 1.436(4) yes
C24 . C28 . 1.434(3) yes
C25 . C26 . 1.348(4) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.441(4) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.406(3) yes
C27 . C29 . 1.400(4) yes
C29 . C30 . 1.369(4) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.417(3) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.478(3) yes
C32 . C33 . 1.388(3) yes
C32 . C37 . 1.400(3) yes
C33 . C34 . 1.390(3) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.386(3) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.389(4) yes
C35 . O2 . 1.368(3) yes
C36 . C37 . 1.381(4) yes
C36 . H361 . 1.000 no
C37 . H371 . 1.000 no
C38 . O2 . 1.430(4) yes
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
P1 . F1 . 1.522(5) yes
P1 . F2 . 1.606(5) yes
P1 . F3 . 1.513(6) yes
P1 . F4 . 1.652(5) yes
P1 . F5 . 1.549(5) yes
P1 . F6 . 1.555(5) yes
P1 . F11 . 1.599(3) yes
P1 . F12 . 1.552(4) yes
P1 . F13 . 1.619(3) yes
P1 . F14 . 1.542(3) yes
P1 . F15 . 1.593(3) yes
P1 . F16 . 1.511(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
N1 . Cu1 . N2 . 82.23(7) yes
N1 . Cu1 . N3 . 135.20(8) yes
N2 . Cu1 . N3 . 129.68(7) yes
N1 . Cu1 . N4 . 129.84(7) yes
N2 . Cu1 . N4 . 97.58(7) yes
N3 . Cu1 . N4 . 81.96(7) yes
Cu1 . N1 . C1 . 129.58(17) yes
Cu1 . N1 . C5 . 112.71(14) yes
C1 . N1 . C5 . 117.4(2) yes
Cu1 . N2 . C9 . 109.21(14) yes
Cu1 . N2 . C12 . 131.00(14) yes
C9 . N2 . C12 . 118.19(19) yes
Cu1 . N3 . C20 . 129.49(17) yes
Cu1 . N3 . C24 . 112.57(15) yes
C20 . N3 . C24 . 117.5(2) yes
Cu1 . N4 . C28 . 109.46(14) yes
Cu1 . N4 . C31 . 128.81(14) yes
C28 . N4 . C31 . 118.46(19) yes
N1 . C1 . C2 . 123.2(3) yes
N1 . C1 . H11 . 118.4 no
C2 . C1 . H11 . 118.4 no
C1 . C2 . C3 . 119.6(3) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 120.2 no
C2 . C3 . C4 . 119.5(2) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 117.2(2) yes
C3 . C4 . C6 . 123.4(2) yes
C5 . C4 . C6 . 119.3(2) yes
C4 . C5 . N1 . 122.9(2) yes
C4 . C5 . C9 . 119.8(2) yes
N1 . C5 . C9 . 117.25(19) yes
C4 . C6 . C7 . 121.1(2) yes
C4 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 121.2(2) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 119.4 no
C7 . C8 . C9 . 119.2(2) yes
C7 . C8 . C10 . 123.4(2) yes
C9 . C8 . C10 . 117.4(2) yes
C5 . C9 . C8 . 119.3(2) yes
C5 . C9 . N2 . 117.61(19) yes
C8 . C9 . N2 . 123.0(2) yes
C8 . C10 . C11 . 119.6(2) yes
C8 . C10 . H101 . 120.2 no
C11 . C10 . H101 . 120.2 no
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . N2 . 122.1(2) yes
C11 . C12 . C13 . 119.9(2) yes
N2 . C12 . C13 . 117.98(19) yes
C12 . C13 . C14 . 121.55(19) yes
C12 . C13 . C18 . 120.1(2) yes
C14 . C13 . C18 . 118.4(2) yes
C13 . C14 . C15 . 121.7(2) yes
C13 . C14 . H141 . 119.1 no
C15 . C14 . H141 . 119.1 no
C14 . C15 . C16 . 118.8(2) yes
C14 . C15 . H151 . 120.6 no
C16 . C15 . H151 . 120.6 no
C15 . C16 . C17 . 120.3(2) yes
C15 . C16 . O1 . 124.4(2) yes
C17 . C16 . O1 . 115.3(2) yes
C16 . C17 . C18 . 120.4(2) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.8 no
C13 . C18 . C17 . 120.3(2) yes
C13 . C18 . H181 . 119.8 no
C17 . C18 . H181 . 119.8 no
O1 . C19 . H191 . 109.5 no
O1 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.5 no
O1 . C19 . H193 . 109.4 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N3 . C20 . C21 . 123.4(3) yes
N3 . C20 . H201 . 118.3 no
C21 . C20 . H201 . 118.3 no
C20 . C21 . C22 . 119.0(3) yes
C20 . C21 . H211 . 120.5 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 120.0(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 117.3(2) yes
C22 . C23 . C25 . 123.7(2) yes
C24 . C23 . C25 . 119.0(2) yes
C23 . C24 . N3 . 122.8(2) yes
C23 . C24 . C28 . 119.7(2) yes
N3 . C24 . C28 . 117.4(2) yes
C23 . C25 . C26 . 121.1(2) yes
C23 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C27 . 121.2(2) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C28 . 118.8(2) yes
C26 . C27 . C29 . 123.6(2) yes
C28 . C27 . C29 . 117.6(2) yes
C24 . C28 . C27 . 119.9(2) yes
C24 . C28 . N4 . 117.1(2) yes
C27 . C28 . N4 . 122.9(2) yes
C27 . C29 . C30 . 119.6(2) yes
C27 . C29 . H291 . 120.2 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C31 . 119.8(2) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . N4 . 121.5(2) yes
C30 . C31 . C32 . 121.5(2) yes
N4 . C31 . C32 . 116.98(19) yes
C31 . C32 . C33 . 120.7(2) yes
C31 . C32 . C37 . 120.6(2) yes
C33 . C32 . C37 . 118.7(2) yes
C32 . C33 . C34 . 121.5(2) yes
C32 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 119.3 no
C33 . C34 . C35 . 118.9(2) yes
C33 . C34 . H341 . 120.5 no
C35 . C34 . H341 . 120.5 no
C34 . C35 . C36 . 120.3(2) yes
C34 . C35 . O2 . 124.0(2) yes
C36 . C35 . O2 . 115.6(2) yes
C35 . C36 . C37 . 120.3(2) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 119.9 no
C32 . C37 . C36 . 120.2(2) yes
C32 . C37 . H371 . 119.9 no
C36 . C37 . H371 . 119.9 no
O2 . C38 . H381 . 109.5 no
O2 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 109.5 no
O2 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C19 . O1 . C16 . 117.7(2) yes
C38 . O2 . C35 . 117.7(2) yes
F1 . P1 . F2 . 174.4(4) yes
F1 . P1 . F3 . 93.8(4) yes
F2 . P1 . F3 . 91.8(4) yes
F1 . P1 . F4 . 88.7(3) yes
F2 . P1 . F4 . 85.7(3) yes
F3 . P1 . F4 . 177.3(4) yes
F1 . P1 . F5 . 92.2(4) yes
F2 . P1 . F5 . 87.1(4) yes
F3 . P1 . F5 . 93.5(4) yes
F4 . P1 . F5 . 87.3(3) yes
F1 . P1 . F6 . 92.0(4) yes
F2 . P1 . F6 . 87.9(4) yes
F3 . P1 . F6 . 94.0(4) yes
F4 . P1 . F6 . 85.0(3) yes
F5 . P1 . F6 . 171.1(4) yes
F11 . P1 . F12 . 174.5(2) yes
F11 . P1 . F13 . 87.0(2) yes
F12 . P1 . F13 . 89.2(2) yes
F11 . P1 . F14 . 90.6(2) yes
F12 . P1 . F14 . 92.9(2) yes
F13 . P1 . F14 . 175.5(3) yes
F11 . P1 . F15 . 86.1(2) yes
F12 . P1 . F15 . 89.6(3) yes
F13 . P1 . F15 . 85.1(2) yes
F14 . P1 . F15 . 90.9(2) yes
F11 . P1 . F16 . 90.3(3) yes
F12 . P1 . F16 . 93.7(3) yes
F13 . P1 . F16 . 89.9(2) yes
F14 . P1 . F16 . 94.0(3) yes
F15 . P1 . F16 . 174.0(3) yes


