#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300522
loop_
_publ_author_name
' Habermehl, Nicolle C.'
' Angus, Patricia M.'
' Kilah, Nathan L.'
'Norén, Lasse'
'Rae, A. David'
' Willis, Anthony C. '
'  S. Bruce Wild '
_publ_section_title
;
Asymmetric Transformation of a Double-Stranded, Dicopper(I) Helicate
Containing Achiral Bis(Bidentate) Schiff-Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051478c
_journal_year                    2006
_chemical_formula_moiety         ' C40 H52 Cu2 N8, 2(F6 P)'
_chemical_formula_sum            'C40 H52 Cu2 F12 N8 P2'
_chemical_formula_weight         1061.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.8130(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9164(2)
_cell_length_b                   10.47810(10)
_cell_length_c                   26.2098(2)
_cell_measurement_temperature    200
_cell_volume                     4710.04(8)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.497
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C40 H52 Cu2 F12 N8 P2 '
_cod_database_code               4300522
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.744148(16) 0.36261(3) 0.693124(11) 0.0364 1.0000 Uani . . . . . .
Cu2 Cu 0.786232(17) 0.32050(3) 0.568014(11) 0.0366 1.0000 Uani . . . . . .
P1 P 0.61112(4) 0.64806(7) 0.40553(3) 0.0489 1.0000 Uani . . . . . .
P2 P 0.94805(4) 0.76288(7) 0.65025(3) 0.0464 1.0000 Uani . . . . . .
F1 F 0.63595(14) 0.6299(3) 0.35296(9) 0.0956 1.0000 Uani . . . . . .
F2 F 0.53416(10) 0.56631(19) 0.38181(8) 0.0719 1.0000 Uani . . . . . .
F3 F 0.65735(13) 0.5241(2) 0.42921(12) 0.1148 1.0000 Uani . . . . . .
F4 F 0.68733(10) 0.73179(19) 0.42982(8) 0.0737 1.0000 Uani . . . . . .
F5 F 0.56607(12) 0.7730(2) 0.38137(12) 0.1043 1.0000 Uani . . . . . .
F6 F 0.58607(17) 0.6661(3) 0.45770(9) 0.1283 1.0000 Uani . . . . . .
F7 F 0.95179(11) 0.63427(18) 0.61878(8) 0.0728 1.0000 Uani . . . . . .
F8 F 0.97942(14) 0.6887(2) 0.70483(7) 0.0885 1.0000 Uani . . . . . .
F9 F 1.03535(11) 0.7925(2) 0.65186(10) 0.0923 1.0000 Uani . . . . . .
F10 F 0.91639(18) 0.8354(2) 0.59573(9) 0.1162 1.0000 Uani . . . . . .
F11 F 0.86128(11) 0.7320(3) 0.64870(9) 0.0941 1.0000 Uani . . . . . .
F12 F 0.94478(11) 0.89064(19) 0.68259(9) 0.0829 1.0000 Uani . . . . . .
N1 N 0.69631(10) 0.18303(18) 0.69365(7) 0.0344 1.0000 Uani . . . . . .
N2 N 0.65572(10) 0.37637(18) 0.62561(7) 0.0331 1.0000 Uani . . . . . .
N3 N 0.75509(11) 0.50487(17) 0.56521(7) 0.0335 1.0000 Uani . . . . . .
N4 N 0.84293(11) 0.38503(19) 0.51442(7) 0.0372 1.0000 Uani . . . . . .
N5 N 0.74437(11) 0.48746(18) 0.75511(7) 0.0370 1.0000 Uani . . . . . .
N6 N 0.85710(11) 0.40955(18) 0.71408(7) 0.0356 1.0000 Uani . . . . . .
N7 N 0.84353(10) 0.20752(18) 0.62930(7) 0.0353 1.0000 Uani . . . . . .
N8 N 0.71860(10) 0.15823(16) 0.54715(7) 0.0332 1.0000 Uani . . . . . .
C1 C 0.71858(14) 0.0860(2) 0.72832(10) 0.0434 1.0000 Uani . . . . . .
C2 C 0.67528(18) -0.0262(3) 0.72177(13) 0.0606 1.0000 Uani . . . . . .
C3 C 0.60908(18) -0.0388(3) 0.67928(15) 0.0678 1.0000 Uani . . . . . .
C4 C 0.58643(15) 0.0600(3) 0.64388(12) 0.0536 1.0000 Uani . . . . . .
C5 C 0.63125(13) 0.1691(2) 0.65186(9) 0.0380 1.0000 Uani . . . . . .
C6 C 0.61226(13) 0.2786(2) 0.61585(9) 0.0380 1.0000 Uani . . . . . .
C7 C 0.63444(14) 0.4895(2) 0.59166(9) 0.0399 1.0000 Uani . . . . . .
C8 C 0.70547(14) 0.5684(2) 0.59283(9) 0.0385 1.0000 Uani . . . . . .
C9 C 0.78452(13) 0.5725(2) 0.53562(9) 0.0373 1.0000 Uani . . . . . .
C10 C 0.83344(13) 0.5117(2) 0.50657(9) 0.0377 1.0000 Uani . . . . . .
C11 C 0.86699(15) 0.5787(3) 0.47327(10) 0.0472 1.0000 Uani . . . . . .
C12 C 0.91102(16) 0.5120(3) 0.44693(11) 0.0549 1.0000 Uani . . . . . .
C13 C 0.92015(15) 0.3830(3) 0.45430(11) 0.0519 1.0000 Uani . . . . . .
C14 C 0.88524(14) 0.3202(3) 0.48844(10) 0.0448 1.0000 Uani . . . . . .
C15 C 0.68673(15) 0.5271(2) 0.77421(10) 0.0434 1.0000 Uani . . . . . .
C16 C 0.70280(19) 0.5988(3) 0.82089(12) 0.0623 1.0000 Uani . . . . . .
C17 C 0.7785(2) 0.6315(4) 0.84735(13) 0.0726 1.0000 Uani . . . . . .
C18 C 0.83747(18) 0.5939(3) 0.82675(12) 0.0597 1.0000 Uani . . . . . .
C19 C 0.81876(15) 0.5218(2) 0.78071(9) 0.0421 1.0000 Uani . . . . . .
C20 C 0.87724(14) 0.4800(2) 0.75545(9) 0.0402 1.0000 Uani . . . . . .
C21 C 0.91697(13) 0.3759(2) 0.68836(10) 0.0414 1.0000 Uani . . . . . .
C22 C 0.91336(13) 0.2361(2) 0.67349(10) 0.0430 1.0000 Uani . . . . . .
C23 C 0.81478(14) 0.0955(2) 0.62679(9) 0.0393 1.0000 Uani . . . . . .
C24 C 0.74716(14) 0.0624(2) 0.58199(9) 0.0384 1.0000 Uani . . . . . .
C25 C 0.71657(17) -0.0595(2) 0.57581(12) 0.0543 1.0000 Uani . . . . . .
C26 C 0.6538(2) -0.0839(3) 0.53198(14) 0.0704 1.0000 Uani . . . . . .
C27 C 0.62366(18) 0.0127(3) 0.49696(13) 0.0621 1.0000 Uani . . . . . .
C28 C 0.65707(14) 0.1342(2) 0.50484(9) 0.0408 1.0000 Uani . . . . . .
C29 C 0.79060(16) 0.1082(3) 0.77474(10) 0.0496 1.0000 Uani . . . . . .
C30 C 0.7666(2) 0.1572(4) 0.82245(13) 0.0748 1.0000 Uani . . . . . .
C31 C 0.84213(19) -0.0102(3) 0.78969(14) 0.0681 1.0000 Uani . . . . . .
C32 C 0.89444(18) 0.1797(3) 0.49965(13) 0.0592 1.0000 Uani . . . . . .
C33 C 0.9723(2) 0.1520(4) 0.53919(17) 0.0842 1.0000 Uani . . . . . .
C34 C 0.8804(3) 0.0986(4) 0.44955(18) 0.0903 1.0000 Uani . . . . . .
C35 C 0.60451(15) 0.4945(3) 0.74207(10) 0.0461 1.0000 Uani . . . . . .
C36 C 0.5566(3) 0.6109(4) 0.7261(2) 0.1318 1.0000 Uani . . . . . .
C37 C 0.5662(3) 0.4036(6) 0.7696(2) 0.1375 1.0000 Uani . . . . . .
C38 C 0.62802(15) 0.2411(2) 0.46566(10) 0.0452 1.0000 Uani . . . . . .
C39 C 0.54002(17) 0.2584(3) 0.45080(14) 0.0657 1.0000 Uani . . . . . .
C40 C 0.6543(3) 0.2210(4) 0.41626(14) 0.0851 1.0000 Uani . . . . . .
H21 H 0.69278(18) -0.0975(3) 0.74786(13) 0.0685 1.0000 Uiso R . . . . .
H31 H 0.57734(18) -0.1188(3) 0.67464(15) 0.0757 1.0000 Uiso R . . . . .
H41 H 0.53892(15) 0.0528(3) 0.61255(12) 0.0614 1.0000 Uiso R . . . . .
H61 H 0.56541(13) 0.2767(2) 0.58388(9) 0.0449 1.0000 Uiso R . . . . .
H71 H 0.60949(14) 0.4617(2) 0.55409(9) 0.0479 1.0000 Uiso R . . . . .
H72 H 0.59672(14) 0.5423(2) 0.60422(9) 0.0479 1.0000 Uiso R . . . . .
H81 H 0.73615(14) 0.5812(2) 0.63093(9) 0.0476 1.0000 Uiso R . . . . .
H82 H 0.68886(14) 0.6531(2) 0.57580(9) 0.0476 1.0000 Uiso R . . . . .
H91 H 0.77419(13) 0.6663(2) 0.53219(9) 0.0426 1.0000 Uiso R . . . . .
H111 H 0.85891(15) 0.6729(3) 0.46836(10) 0.0573 1.0000 Uiso R . . . . .
H121 H 0.93625(16) 0.5578(3) 0.42281(11) 0.0658 1.0000 Uiso R . . . . .
H131 H 0.95176(15) 0.3335(3) 0.43532(11) 0.0633 1.0000 Uiso R . . . . .
H161 H 0.65933(19) 0.6265(3) 0.83517(12) 0.0747 1.0000 Uiso R . . . . .
H171 H 0.7909(2) 0.6814(4) 0.88129(13) 0.0839 1.0000 Uiso R . . . . .
H181 H 0.89287(18) 0.6183(3) 0.84451(12) 0.0683 1.0000 Uiso R . . . . .
H201 H 0.93293(14) 0.5063(2) 0.77059(9) 0.0471 1.0000 Uiso R . . . . .
H211 H 0.96949(13) 0.3957(2) 0.71330(10) 0.0497 1.0000 Uiso R . . . . .
H212 H 0.90849(13) 0.4279(2) 0.65517(10) 0.0497 1.0000 Uiso R . . . . .
H221 H 0.96066(13) 0.2129(2) 0.66255(10) 0.0496 1.0000 Uiso R . . . . .
H222 H 0.91203(13) 0.1843(2) 0.70527(10) 0.0496 1.0000 Uiso R . . . . .
H231 H 0.83804(14) 0.0313(2) 0.65520(9) 0.0461 1.0000 Uiso R . . . . .
H251 H 0.73971(17) -0.1277(2) 0.60236(12) 0.0617 1.0000 Uiso R . . . . .
H261 H 0.6297(2) -0.1708(3) 0.52617(14) 0.0759 1.0000 Uiso R . . . . .
H271 H 0.57815(18) -0.0037(3) 0.46503(13) 0.0671 1.0000 Uiso R . . . . .
H291 H 0.82329(16) 0.1738(3) 0.76362(10) 0.0578 1.0000 Uiso R . . . . .
H301 H 0.7336(2) 0.2352(4) 0.81194(13) 0.0897 1.0000 Uiso R . . . . .
H302 H 0.8140(2) 0.1786(4) 0.85236(13) 0.0897 1.0000 Uiso R . . . . .
H303 H 0.7360(2) 0.0893(4) 0.83424(13) 0.0897 1.0000 Uiso R . . . . .
H311 H 0.85777(19) -0.0401(3) 0.75804(14) 0.0797 1.0000 Uiso R . . . . .
H312 H 0.88984(19) 0.0104(3) 0.81945(14) 0.0797 1.0000 Uiso R . . . . .
H313 H 0.81191(19) -0.0789(3) 0.80134(14) 0.0797 1.0000 Uiso R . . . . .
H321 H 0.85287(18) 0.1528(3) 0.51593(13) 0.0754 1.0000 Uiso R . . . . .
H331 H 0.9785(2) 0.2051(4) 0.57186(17) 0.0975 1.0000 Uiso R . . . . .
H332 H 1.0141(2) 0.1745(4) 0.52243(17) 0.0975 1.0000 Uiso R . . . . .
H333 H 0.9765(2) 0.0596(4) 0.54916(17) 0.0975 1.0000 Uiso R . . . . .
H341 H 0.8277(3) 0.1178(4) 0.42464(18) 0.1079 1.0000 Uiso R . . . . .
H342 H 0.9214(3) 0.1205(4) 0.43202(18) 0.1079 1.0000 Uiso R . . . . .
H343 H 0.8838(3) 0.0057(4) 0.45875(18) 0.1079 1.0000 Uiso R . . . . .
H351 H 0.60733(15) 0.4495(3) 0.70906(10) 0.0570 1.0000 Uiso R . . . . .
H361 H 0.5840(3) 0.6688(4) 0.7071(2) 0.1277 1.0000 Uiso R . . . . .
H362 H 0.5499(3) 0.6553(4) 0.7582(2) 0.1277 1.0000 Uiso R . . . . .
H363 H 0.5042(3) 0.5878(4) 0.7016(2) 0.1277 1.0000 Uiso R . . . . .
H371 H 0.5997(3) 0.3260(6) 0.7801(2) 0.1506 1.0000 Uiso R . . . . .
H372 H 0.5597(3) 0.4458(6) 0.8023(2) 0.1506 1.0000 Uiso R . . . . .
H373 H 0.5140(3) 0.3783(6) 0.7457(2) 0.1506 1.0000 Uiso R . . . . .
H381 H 0.65138(15) 0.3223(2) 0.48327(10) 0.0526 1.0000 Uiso R . . . . .
H391 H 0.52412(17) 0.2727(3) 0.48391(14) 0.0757 1.0000 Uiso R . . . . .
H392 H 0.51427(17) 0.1794(3) 0.43248(14) 0.0757 1.0000 Uiso R . . . . .
H393 H 0.52377(17) 0.3332(3) 0.42641(14) 0.0757 1.0000 Uiso R . . . . .
H401 H 0.7123(3) 0.2111(4) 0.42672(14) 0.1079 1.0000 Uiso R . . . . .
H402 H 0.6291(3) 0.1418(4) 0.39776(14) 0.1079 1.0000 Uiso R . . . . .
H403 H 0.6386(3) 0.2956(4) 0.39170(14) 0.1079 1.0000 Uiso R . . . . .
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 . 2.0694(19) yes
Cu1 . N2 . 2.0101(17) yes
Cu1 . N5 . 2.0850(19) yes
Cu1 . N6 . 1.9991(18) yes
Cu2 . N3 . 2.0062(18) yes
Cu2 . N4 . 2.071(2) yes
Cu2 . N7 . 2.0204(18) yes
Cu2 . N8 . 2.0676(18) yes
P1 . F1 . 1.577(2) yes
P1 . F2 . 1.5893(18) yes
P1 . F3 . 1.569(2) yes
P1 . F4 . 1.5926(18) yes
P1 . F5 . 1.571(2) yes
P1 . F6 . 1.569(2) yes
P2 . F7 . 1.5914(19) yes
P2 . F8 . 1.581(2) yes
P2 . F9 . 1.5832(19) yes
P2 . F10 . 1.572(2) yes
P2 . F11 . 1.577(2) yes
P2 . F12 . 1.5946(19) yes
N1 . C1 . 1.345(3) yes
N1 . C5 . 1.357(3) yes
N2 . C6 . 1.267(3) yes
N2 . C7 . 1.465(3) yes
N3 . C8 . 1.459(3) yes
N3 . C9 . 1.272(3) yes
N4 . C10 . 1.347(3) yes
N4 . C14 . 1.341(3) yes
N5 . C15 . 1.337(3) yes
N5 . C19 . 1.356(3) yes
N6 . C20 . 1.275(3) yes
N6 . C21 . 1.466(3) yes
N7 . C22 . 1.469(3) yes
N7 . C23 . 1.276(3) yes
N8 . C24 . 1.354(3) yes
N8 . C28 . 1.342(3) yes
C1 . C2 . 1.392(4) yes
C1 . C29 . 1.514(4) yes
C2 . C3 . 1.379(4) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.371(4) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.378(3) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.462(3) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.510(3) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . C10 . 1.462(3) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.385(3) yes
C11 . C12 . 1.380(4) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.368(4) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.396(4) yes
C13 . H131 . 1.000 no
C14 . C32 . 1.501(4) yes
C15 . C16 . 1.393(4) yes
C15 . C35 . 1.509(4) yes
C16 . C17 . 1.376(5) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.376(5) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.381(4) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.459(4) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.512(4) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C23 . C24 . 1.464(3) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.380(3) yes
C25 . C26 . 1.379(4) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.368(4) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.396(4) yes
C27 . H271 . 1.000 no
C28 . C38 . 1.507(3) yes
C29 . C30 . 1.524(4) yes
C29 . C31 . 1.528(4) yes
C29 . H291 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C32 . C33 . 1.506(5) yes
C32 . C34 . 1.523(5) yes
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . C36 . 1.480(4) yes
C35 . C37 . 1.478(5) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
C38 . C39 . 1.522(4) yes
C38 . C40 . 1.515(4) yes
C38 . H381 . 1.000 no
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
