#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008247.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_7008247
loop_
_publ_author_name
'Constable, Edwin C.'
'Figgemeier, Egbert'
'Hougen, Inger Annette'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Whall, Louise A.'
_publ_section_title
;
 Hairpin helicates: a missing link between double-helicates and trefoil
 knots.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1168
_journal_page_last               1175
_journal_paper_doi               10.1039/b500209E
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' [Cu(I)Cu(II)(C86 H72 N10 O7)]3+ 3 PF6- . 2.5 C3H6O '
_chemical_formula_sum            'C93.5 H87 Cu2 F18 N10 O9.5 P3'
_chemical_formula_weight         2064.76
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-04-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                103.9732(7)
_cell_angle_beta                 102.0324(8)
_cell_angle_gamma                109.0858(7)
_cell_formula_units_Z            2
_cell_length_a                   15.6921(2)
_cell_length_b                   16.0207(2)
_cell_length_c                   21.2804(3)
_cell_measurement_reflns_used    20906
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     4658.98(11)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41046
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             2120.683
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       218.5(312)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1599
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         12623
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.021400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
0.154    -.633    -.345    -.409
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12623
_reflns_number_total             21247
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            b500209E.txt
_cod_data_source_block           iah022_601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4659.0
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C93.50 H87 Cu2 F18 N10 O9.50 P3 '
_cod_database_code               7008247
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
CU1 CU 0.33693(3) 0.13084(3) 0.72256(2) 0.0348 1.0000 Uani
CU2 CU 0.37943(3) -0.04188(3) 0.82193(2) 0.0440 1.0000 Uani
P1 P -0.22483(8) 0.04297(9) 0.61022(6) 0.0613 1.0000 Uani
P2 P 0.55289(11) 0.43389(9) 1.13068(7) 0.0689 1.0000 Uani
P3 P 0.0000 -0.5000 0.5000 0.0616 0.5000 Uani
P4 P 0.0000 0.0000 1.0000 0.1153 0.5000 Uani
N1 N 0.4176(2) 0.1775(2) 0.66020(14) 0.0386 1.0000 Uani
N2 N 0.44578(19) 0.23761(19) 0.79066(14) 0.0375 1.0000 Uani
N3 N 0.31142(19) 0.12245(19) 0.82101(14) 0.0366 1.0000 Uani
N4 N 0.2410(2) -0.08064(19) 0.77009(14) 0.0378 1.0000 Uani
N5 N 0.3541(2) -0.1703(2) 0.76137(16) 0.0453 1.0000 Uani
N6 N 0.2387(2) 0.2024(2) 0.71837(14) 0.0395 1.0000 Uani
N7 N 0.22162(18) 0.03300(19) 0.65102(13) 0.0340 1.0000 Uani
N8 N 0.37828(19) 0.00239(19) 0.68781(14) 0.0370 1.0000 Uani
N9 N 0.4978(2) 0.0611(2) 0.82269(14) 0.0391 1.0000 Uani
N10 N 0.4291(2) 0.0297(2) 0.92202(15) 0.0454 1.0000 Uani
O1 O -0.3463(2) -0.3385(2) 0.55426(17) 0.0640 1.0000 Uani
O2 O -0.5760(2) -0.3347(2) 0.52622(19) 0.0675 1.0000 Uani
O3 O -0.7363(3) -0.3118(3) 0.4474(2) 0.0889 1.0000 Uani
O5 O -0.7307(2) -0.5284(3) 0.2445(2) 0.0738 1.0000 Uani
O6 O -0.54225(19) -0.4867(2) 0.33006(16) 0.0607 1.0000 Uani
O7 O -0.28952(19) -0.39706(19) 0.37562(15) 0.0556 1.0000 Uani
O8 O 0.2102(3) -0.1771(5) 0.9696(3) 0.1459 1.0000 Uani
O9 O -0.3657(5) -0.1715(7) 0.7546(4) 0.1988 1.0000 Uani
O10 O 0.1056(7) -0.5099(9) 0.8195(7) 0.1405 0.5000 Uani
C1 C 0.4002(3) 0.1368(3) 0.59320(19) 0.0478 1.0000 Uani
C2 C 0.4659(3) 0.1638(4) 0.5612(2) 0.0643 1.0000 Uani
C3 C 0.5525(3) 0.2378(4) 0.5983(2) 0.0744 1.0000 Uani
C4 C 0.5701(3) 0.2822(3) 0.6670(2) 0.0611 1.0000 Uani
C5 C 0.5021(2) 0.2489(3) 0.69663(18) 0.0424 1.0000 Uani
C6 C 0.5145(2) 0.2880(2) 0.76978(17) 0.0409 1.0000 Uani
C7 C 0.5890(3) 0.3698(3) 0.81530(19) 0.0466 1.0000 Uani
C8 C 0.5929(3) 0.4010(3) 0.88328(18) 0.0453 1.0000 Uani
C9 C 0.5200(3) 0.3476(3) 0.90342(18) 0.0442 1.0000 Uani
C10 C 0.4472(2) 0.2665(2) 0.85597(17) 0.0380 1.0000 Uani
C11 C 0.3651(2) 0.2058(2) 0.87052(17) 0.0370 1.0000 Uani
C12 C 0.3445(3) 0.2330(3) 0.93076(18) 0.0474 1.0000 Uani
C13 C 0.2648(3) 0.1737(3) 0.9394(2) 0.0523 1.0000 Uani
C14 C 0.2095(3) 0.0872(3) 0.8889(2) 0.0491 1.0000 Uani
C15 C 0.2364(2) 0.0633(2) 0.83110(18) 0.0389 1.0000 Uani
C16 C 0.1860(2) -0.0330(2) 0.78019(17) 0.0383 1.0000 Uani
C17 C 0.0887(3) -0.0718(2) 0.74782(18) 0.0415 1.0000 Uani
C18 C 0.0438(3) -0.1645(2) 0.70216(18) 0.0417 1.0000 Uani
C19 C 0.1023(3) -0.2130(2) 0.69319(19) 0.0447 1.0000 Uani
C20 C 0.1991(3) -0.1702(2) 0.72672(18) 0.0408 1.0000 Uani
C21 C 0.2648(3) -0.2180(3) 0.71882(19) 0.0442 1.0000 Uani
C22 C 0.2368(3) -0.3063(3) 0.6707(2) 0.0580 1.0000 Uani
C23 C 0.3033(4) -0.3458(3) 0.6675(3) 0.0676 1.0000 Uani
C24 C 0.3948(3) -0.2961(3) 0.7098(2) 0.0623 1.0000 Uani
C25 C 0.4181(3) -0.2082(3) 0.7555(2) 0.0519 1.0000 Uani
C26 C 0.6728(3) 0.4879(3) 0.9324(2) 0.0522 1.0000 Uani
C27 C 0.7038(3) 0.4991(3) 0.9999(2) 0.0672 1.0000 Uani
C28 C 0.7814(4) 0.5794(4) 1.0451(3) 0.0828 1.0000 Uani
C29 C 0.8266(4) 0.6489(4) 1.0227(3) 0.0791 1.0000 Uani
C30 C 0.7938(4) 0.6420(3) 0.9562(3) 0.0721 1.0000 Uani
C31 C 0.7164(3) 0.5614(3) 0.9105(2) 0.0634 1.0000 Uani
C32 C -0.0588(3) -0.2085(3) 0.66531(19) 0.0437 1.0000 Uani
C33 C -0.0983(3) -0.2951(3) 0.6131(2) 0.0538 1.0000 Uani
C34 C -0.1939(3) -0.3359(3) 0.5767(2) 0.0562 1.0000 Uani
C35 C -0.2531(3) -0.2919(3) 0.5921(2) 0.0506 1.0000 Uani
C36 C -0.2160(3) -0.2053(3) 0.6432(3) 0.0650 1.0000 Uani
C37 C -0.1192(3) -0.1648(3) 0.6790(3) 0.0626 1.0000 Uani
C38 C -0.4107(3) -0.2960(3) 0.5647(3) 0.0608 1.0000 Uani
C39 C -0.5063(3) -0.3703(3) 0.5193(3) 0.0652 1.0000 Uani
C40 C -0.6671(4) -0.4058(4) 0.4924(5) 0.1126 1.0000 Uani
C41 C -0.7421(4) -0.3741(5) 0.4813(5) 0.1037 1.0000 Uani
C42 C -0.8233(4) -0.3205(5) 0.4055(3) 0.0877 1.0000 Uani
C43 C -0.8238(5) -0.3309(4) 0.3344(3) 0.0895 1.0000 Uani
C45 C -0.8282(4) -0.5432(4) 0.2215(3) 0.0932 1.0000 Uani
C46 C -0.7097(4) -0.5766(4) 0.2874(3) 0.0786 1.0000 Uani
C47 C -0.6147(3) -0.5772(3) 0.2932(3) 0.0739 1.0000 Uani
C48 C -0.4519(3) -0.4885(3) 0.3374(2) 0.0516 1.0000 Uani
C49 C -0.3789(3) -0.3903(3) 0.3698(2) 0.0557 1.0000 Uani
C50 C -0.2091(3) -0.3201(3) 0.41497(19) 0.0458 1.0000 Uani
C51 C -0.1249(3) -0.3333(3) 0.4205(2) 0.0550 1.0000 Uani
C52 C -0.0400(3) -0.2624(3) 0.4630(2) 0.0521 1.0000 Uani
C53 C -0.0360(2) -0.1763(2) 0.50099(17) 0.0380 1.0000 Uani
C54 C -0.1206(2) -0.1635(2) 0.49224(19) 0.0439 1.0000 Uani
C55 C -0.2061(3) -0.2339(3) 0.4490(2) 0.0480 1.0000 Uani
C56 C 0.2534(3) 0.2889(3) 0.75527(19) 0.0481 1.0000 Uani
C57 C 0.1806(3) 0.3191(3) 0.7552(2) 0.0557 1.0000 Uani
C58 C 0.0899(3) 0.2582(3) 0.7156(2) 0.0592 1.0000 Uani
C59 C 0.0735(3) 0.1677(3) 0.6771(2) 0.0486 1.0000 Uani
C60 C 0.1502(2) 0.1428(2) 0.67913(16) 0.0371 1.0000 Uani
C61 C 0.1414(2) 0.0497(2) 0.63789(16) 0.0346 1.0000 Uani
C62 C 0.0583(2) -0.0165(2) 0.58862(17) 0.0365 1.0000 Uani
C63 C 0.0538(2) -0.1029(2) 0.55111(16) 0.0358 1.0000 Uani
C64 C 0.1382(2) -0.1171(2) 0.56450(17) 0.0370 1.0000 Uani
C65 C 0.2198(2) -0.0489(2) 0.61362(16) 0.0348 1.0000 Uani
C66 C 0.3127(2) -0.0581(2) 0.62848(16) 0.0365 1.0000 Uani
C67 C 0.3324(3) -0.1217(3) 0.58292(18) 0.0453 1.0000 Uani
C68 C 0.4226(3) -0.1221(3) 0.5983(2) 0.0527 1.0000 Uani
C69 C 0.4907(3) -0.0584(3) 0.65817(19) 0.0481 1.0000 Uani
C70 C 0.4656(2) 0.0018(2) 0.70257(17) 0.0399 1.0000 Uani
C71 C 0.5323(2) 0.0669(3) 0.77111(18) 0.0429 1.0000 Uani
C72 C 0.6234(3) 0.1289(3) 0.77929(19) 0.0463 1.0000 Uani
C73 C 0.6805(3) 0.1903(3) 0.8451(2) 0.0498 1.0000 Uani
C74 C 0.6446(3) 0.1838(3) 0.89853(19) 0.0475 1.0000 Uani
C75 C 0.5535(3) 0.1191(2) 0.88636(18) 0.0422 1.0000 Uani
C76 C 0.5096(3) 0.1068(3) 0.94081(18) 0.0450 1.0000 Uani
C77 C 0.5486(3) 0.1709(3) 1.0067(2) 0.0529 1.0000 Uani
C78 C 0.5019(4) 0.1544(3) 1.0540(2) 0.0619 1.0000 Uani
C79 C 0.4208(4) 0.0753(3) 1.0355(2) 0.0606 1.0000 Uani
C80 C 0.3859(3) 0.0143(3) 0.9689(2) 0.0534 1.0000 Uani
C81 C 0.7763(3) 0.2614(3) 0.8581(2) 0.0610 1.0000 Uani
C82 C 0.8082(3) 0.3505(4) 0.9079(2) 0.0676 1.0000 Uani
C83 C 0.8981(4) 0.4176(4) 0.9220(3) 0.0844 1.0000 Uani
C84 C 0.9583(4) 0.3964(5) 0.8887(3) 0.1039 1.0000 Uani
C85 C 0.9275(5) 0.3126(6) 0.8392(4) 0.1123 1.0000 Uani
C86 C 0.8364(4) 0.2434(5) 0.8227(3) 0.0859 1.0000 Uani
F51 F 0.0982(2) -0.5090(2) 0.5240(2) 0.0985 1.0000 Uani
F53 F 0.0568(2) -0.3908(2) 0.51658(19) 0.0870 1.0000 Uani
F55 F -0.0051(3) -0.4805(3) 0.57551(18) 0.1111 1.0000 Uani
F61 F 0.0943(3) -0.0174(4) 1.0099(3) 0.1465 1.0000 Uani
F63 F -0.0166(4) -0.0267(6) 0.9207(3) 0.1716 1.0000 Uani
F65 F -0.0603(4) -0.1045(5) 0.9884(5) 0.1968 1.0000 Uani
C87 C 0.1253(4) -0.2059(6) 0.9437(4) 0.1117 1.0000 Uani
C88 C 0.0843(6) -0.1942(7) 0.8804(4) 0.1234 1.0000 Uani
C89 C 0.0611(5) -0.2553(7) 0.9750(5) 0.1306 1.0000 Uani
C90 C -0.2969(6) -0.1249(6) 0.8070(4) 0.1274 1.0000 Uani
C91 C -0.2740(7) -0.1738(7) 0.8524(5) 0.1475 1.0000 Uani
C92 C -0.2329(7) -0.0291(7) 0.8191(6) 0.1547 1.0000 Uani
C93 C 0.1391(8) -0.4457(8) 0.7994(6) 0.0938 0.5000 Uani
C94 C 0.1131(12) -0.4828(11) 0.7271(7) 0.1244 0.5000 Uani
C95 C 0.2185(8) -0.3551(9) 0.8361(7) 0.1028 0.5000 Uani
F1 F -0.1446(5) 0.1429(4) 0.6215(4) 0.0901 0.5000 Uani
F2 F -0.3096(5) -0.0513(4) 0.5969(4) 0.0875 0.5000 Uani
F3 F -0.1655(6) 0.0343(6) 0.6731(4) 0.1155 0.5000 Uani
F4 F -0.2860(6) 0.0571(5) 0.5456(3) 0.0904 0.5000 Uani
F5 F -0.2723(5) 0.0976(4) 0.6549(4) 0.1008 0.5000 Uani
F6 F -0.1810(6) -0.0045(5) 0.5622(4) 0.1280 0.5000 Uani
F11 F -0.1537(5) 0.1458(4) 0.6562(3) 0.0895 0.5000 Uani
F12 F -0.2841(6) -0.0659(4) 0.5675(4) 0.1070 0.5000 Uani
F13 F -0.1467(5) 0.0082(5) 0.6463(4) 0.0889 0.5000 Uani
F14 F -0.2966(6) 0.0712(6) 0.5720(4) 0.1263 0.5000 Uani
F15 F -0.2720(6) 0.0315(7) 0.6664(4) 0.1520 0.5000 Uani
F16 F -0.1673(6) 0.0498(6) 0.5567(4) 0.1363 0.5000 Uani
F21 F 0.5196(2) 0.5000(2) 1.17850(14) 0.0887 1.0000 Uani
F22 F 0.5840(3) 0.3671(2) 1.08070(18) 0.1032 1.0000 Uani
F23 F 0.5766(7) 0.3883(5) 1.1836(3) 0.0949 0.5000 Uani
F24 F 0.5141(5) 0.4663(5) 1.0679(3) 0.0872 0.5000 Uani
F25 F 0.6507(4) 0.5089(5) 1.1483(4) 0.1033 0.5000 Uani
F26 F 0.4447(4) 0.3516(5) 1.1026(4) 0.1153 0.5000 Uani
F33 F 0.6433(4) 0.4604(5) 1.1974(3) 0.0993 0.5000 Uani
F34 F 0.4707(5) 0.4145(6) 1.0698(3) 0.1133 0.5000 Uani
F35 F 0.6197(6) 0.5239(4) 1.1189(4) 0.0990 0.5000 Uani
F36 F 0.4994(6) 0.3505(4) 1.1530(4) 0.0959 0.5000 Uani
C44 C -0.8606(9) -0.4899(9) 0.2673(8) 0.1146 0.5000 Uani
O4 O -0.7944(7) -0.3947(7) 0.2961(6) 0.1098 0.5000 Uani
C440 C -0.8413(8) -0.4564(7) 0.2389(4) 0.0664 0.5000 Uani
O40 O -0.8266(6) -0.4244(5) 0.3111(4) 0.0611 0.5000 Uani
H11 H 0.3395 0.0871 0.5670 0.0517 1.0000 Uiso
H21 H 0.4524 0.1321 0.5136 0.0685 1.0000 Uiso
H31 H 0.5996 0.2580 0.5767 0.0794 1.0000 Uiso
H41 H 0.6286 0.3351 0.6934 0.0631 1.0000 Uiso
H71 H 0.6379 0.4047 0.7998 0.0499 1.0000 Uiso
H91 H 0.5205 0.3670 0.9499 0.0468 1.0000 Uiso
H121 H 0.3850 0.2920 0.9657 0.0515 1.0000 Uiso
H131 H 0.2477 0.1919 0.9797 0.0600 1.0000 Uiso
H141 H 0.1538 0.0448 0.8938 0.0561 1.0000 Uiso
H171 H 0.0520 -0.0353 0.7566 0.0491 1.0000 Uiso
H191 H 0.0750 -0.2769 0.6634 0.0482 1.0000 Uiso
H221 H 0.1729 -0.3392 0.6403 0.0630 1.0000 Uiso
H231 H 0.2853 -0.4073 0.6358 0.0756 1.0000 Uiso
H241 H 0.4419 -0.3217 0.7078 0.0752 1.0000 Uiso
H251 H 0.4827 -0.1729 0.7843 0.0597 1.0000 Uiso
H271 H 0.6718 0.4512 1.0166 0.0663 1.0000 Uiso
H281 H 0.8030 0.5855 1.0922 0.0790 1.0000 Uiso
H291 H 0.8815 0.7027 1.0535 0.0737 1.0000 Uiso
H301 H 0.8237 0.6923 0.9408 0.0754 1.0000 Uiso
H311 H 0.6933 0.5567 0.8637 0.0664 1.0000 Uiso
H331 H -0.0582 -0.3270 0.6024 0.0585 1.0000 Uiso
H341 H -0.2194 -0.3951 0.5406 0.0584 1.0000 Uiso
H361 H -0.2564 -0.1738 0.6538 0.0712 1.0000 Uiso
H371 H -0.0935 -0.1047 0.7142 0.0659 1.0000 Uiso
H381 H -0.4088 -0.2796 0.6115 0.0667 1.0000 Uiso
H382 H -0.3963 -0.2410 0.5516 0.0667 1.0000 Uiso
H391 H -0.5190 -0.4252 0.5325 0.0705 1.0000 Uiso
H392 H -0.5067 -0.3863 0.4727 0.0705 1.0000 Uiso
H401 H -0.6796 -0.4461 0.5191 0.1199 1.0000 Uiso
H402 H -0.6673 -0.4407 0.4488 0.1199 1.0000 Uiso
H411 H -0.7458 -0.3453 0.5253 0.1225 1.0000 Uiso
H412 H -0.7998 -0.4284 0.4560 0.1225 1.0000 Uiso
H421 H -0.8731 -0.3747 0.4055 0.1028 1.0000 Uiso
H422 H -0.8344 -0.2655 0.4238 0.1028 1.0000 Uiso
H431 H -0.8883 -0.3466 0.3088 0.1036 1.0000 Uiso
H432 H -0.7843 -0.2701 0.3355 0.1036 1.0000 Uiso
H441 H -0.8675 -0.5157 0.3031 0.1196 0.5000 Uiso
H442 H -0.9209 -0.4927 0.2430 0.1196 0.5000 Uiso
H4401 H -0.9046 -0.4666 0.2144 0.0766 0.5000 Uiso
H4402 H -0.7963 -0.4104 0.2274 0.0766 0.5000 Uiso
H451 H -0.8655 -0.6084 0.2119 0.0978 1.0000 Uiso
H452 H -0.8389 -0.5284 0.1802 0.0978 1.0000 Uiso
H461 H -0.7562 -0.6400 0.2694 0.0822 1.0000 Uiso
H462 H -0.7112 -0.5467 0.3318 0.0822 1.0000 Uiso
H471 H -0.6064 -0.6198 0.3164 0.0785 1.0000 Uiso
H472 H -0.6100 -0.5978 0.2482 0.0785 1.0000 Uiso
H481 H -0.4416 -0.5250 0.3657 0.0552 1.0000 Uiso
H482 H -0.4474 -0.5158 0.2934 0.0552 1.0000 Uiso
H491 H -0.3823 -0.3625 0.4140 0.0576 1.0000 Uiso
H492 H -0.3882 -0.3533 0.3417 0.0576 1.0000 Uiso
H511 H -0.1259 -0.3920 0.3947 0.0571 1.0000 Uiso
H521 H 0.0176 -0.2724 0.4665 0.0544 1.0000 Uiso
H541 H -0.1196 -0.1043 0.5168 0.0463 1.0000 Uiso
H551 H -0.2632 -0.2226 0.4427 0.0529 1.0000 Uiso
H561 H 0.3169 0.3316 0.7828 0.0496 1.0000 Uiso
H571 H 0.1931 0.3817 0.7825 0.0614 1.0000 Uiso
H581 H 0.0382 0.2780 0.7144 0.0671 1.0000 Uiso
H591 H 0.0104 0.1235 0.6498 0.0523 1.0000 Uiso
H621 H 0.0027 -0.0026 0.5802 0.0407 1.0000 Uiso
H641 H 0.1393 -0.1749 0.5393 0.0406 1.0000 Uiso
H671 H 0.2840 -0.1650 0.5412 0.0482 1.0000 Uiso
H681 H 0.4374 -0.1661 0.5677 0.0596 1.0000 Uiso
H691 H 0.5544 -0.0555 0.6691 0.0535 1.0000 Uiso
H721 H 0.6463 0.1296 0.7409 0.0521 1.0000 Uiso
H741 H 0.6827 0.2241 0.9442 0.0497 1.0000 Uiso
H771 H 0.6063 0.2253 1.0192 0.0605 1.0000 Uiso
H781 H 0.5264 0.1983 1.0996 0.0724 1.0000 Uiso
H791 H 0.3887 0.0623 1.0680 0.0749 1.0000 Uiso
H801 H 0.3289 -0.0410 0.9557 0.0632 1.0000 Uiso
H821 H 0.7668 0.3647 0.9323 0.0710 1.0000 Uiso
H831 H 0.9183 0.4787 0.9549 0.0842 1.0000 Uiso
H841 H 1.0223 0.4411 0.9005 0.1013 1.0000 Uiso
H851 H 0.9692 0.3002 0.8147 0.1180 1.0000 Uiso
H861 H 0.8160 0.1844 0.7873 0.0880 1.0000 Uiso
H881 H 0.0163 -0.2216 0.8682 0.1506 1.0000 Uiso
H882 H 0.1053 -0.1287 0.8862 0.1506 1.0000 Uiso
H883 H 0.1040 -0.2247 0.8450 0.1506 1.0000 Uiso
H891 H -0.0033 -0.2732 0.9480 0.1589 1.0000 Uiso
H892 H 0.0725 -0.2151 1.0201 0.1589 1.0000 Uiso
H893 H 0.0715 -0.3103 0.9776 0.1589 1.0000 Uiso
H911 H -0.2199 -0.1310 0.8910 0.1609 1.0000 Uiso
H912 H -0.3273 -0.1989 0.8677 0.1609 1.0000 Uiso
H913 H -0.2597 -0.2240 0.8288 0.1609 1.0000 Uiso
H921 H -0.1847 -0.0060 0.8625 0.1784 1.0000 Uiso
H922 H -0.2681 0.0099 0.8191 0.1784 1.0000 Uiso
H923 H -0.2036 -0.0281 0.7838 0.1784 1.0000 Uiso
H941 H 0.1388 -0.4333 0.7098 0.1358 0.5000 Uiso
H942 H 0.1378 -0.5297 0.7146 0.1358 0.5000 Uiso
H943 H 0.0451 -0.5105 0.7081 0.1358 0.5000 Uiso
H951 H 0.2277 -0.3195 0.8059 0.1255 0.5000 Uiso
H952 H 0.2751 -0.3648 0.8525 0.1255 0.5000 Uiso
H953 H 0.2049 -0.3216 0.8740 0.1255 0.5000 Uiso
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_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cu  ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 International_Tables_Vol_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'P   ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'F   ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
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 . 79.28(11) yes
N1 . Cu1 . N3 . 155.6(1) yes
N2 . Cu1 . N3 . 77.07(11) yes
N1 . Cu1 . N6 . 103.55(11) yes
N2 . Cu1 . N6 . 95.96(11) yes
N3 . Cu1 . N6 . 84.9(1) yes
N1 . Cu1 . N7 . 99.32(11) yes
N2 . Cu1 . N7 . 173.66(11) yes
N3 . Cu1 . N7 . 104.84(11) yes
N6 . Cu1 . N7 . 78.3(1) yes
N1 . Cu1 . N8 . 80.69(11) yes
N2 . Cu1 . N8 . 110.46(11) yes
N3 . Cu1 . N8 . 102.1(1) yes
N6 . Cu1 . N8 . 153.5(1) yes
N7 . Cu1 . N8 . 75.2(1) yes
N4 . Cu2 . N5 . 81.43(12) yes
N4 . Cu2 . N9 . 129.99(11) yes
N5 . Cu2 . N9 . 114.14(13) yes
N4 . Cu2 . N10 . 119.75(12) yes
N5 . Cu2 . N10 . 137.12(13) yes
N9 . Cu2 . N10 . 81.86(13) yes
F1 . P1 . F2 . 175.1(4) yes
F1 . P1 . F3 . 91.6(4) yes
F2 . P1 . F3 . 92.5(4) yes
F1 . P1 . F4 . 86.4(4) yes
F2 . P1 . F4 . 89.4(4) yes
F3 . P1 . F4 . 177.4(4) yes
F1 . P1 . F5 . 88.0(3) yes
F2 . P1 . F5 . 89.2(3) yes
F3 . P1 . F5 . 91.7(4) yes
F4 . P1 . F5 . 86.6(4) yes
F1 . P1 . F6 . 89.3(4) yes
F2 . P1 . F6 . 93.2(4) yes
F3 . P1 . F6 . 93.4(4) yes
F4 . P1 . F6 . 88.2(4) yes
F5 . P1 . F6 . 174.3(4) yes
F1 . P1 . F11 . 28.2(3) yes
F2 . P1 . F11 . 151.9(4) yes
F3 . P1 . F11 . 73.9(5) yes
F4 . P1 . F11 . 103.7(4) yes
F5 . P1 . F11 . 67.3(4) yes
F1 . P1 . F12 . 150.8(4) yes
F2 . P1 . F12 . 30.6(4) yes
F3 . P1 . F12 . 99.0(4) yes
F4 . P1 . F12 . 83.5(4) yes
F5 . P1 . F12 . 118.6(4) yes
F1 . P1 . F13 . 92.3(4) yes
F2 . P1 . F13 . 92.6(4) yes
F3 . P1 . F13 . 28.7(4) yes
F4 . P1 . F13 . 152.9(4) yes
F5 . P1 . F13 . 120.4(4) yes
F1 . P1 . F14 . 88.3(5) yes
F2 . P1 . F14 . 86.9(5) yes
F3 . P1 . F14 . 155.5(5) yes
F4 . P1 . F14 . 23.0(5) yes
F5 . P1 . F14 . 63.8(5) yes
F1 . P1 . F15 . 119.0(4) yes
F2 . P1 . F15 . 60.7(4) yes
F3 . P1 . F15 . 64.1(5) yes
F4 . P1 . F15 . 115.6(5) yes
F5 . P1 . F15 . 42.7(4) yes
F1 . P1 . F16 . 61.9(4) yes
F2 . P1 . F16 . 119.2(4) yes
F3 . P1 . F16 . 109.0(5) yes
F4 . P1 . F16 . 71.4(5) yes
F5 . P1 . F16 . 142.9(4) yes
F6 . P1 . F11 . 111.7(4) yes
F6 . P1 . F12 . 63.1(4) yes
F11 . P1 . F12 . 171.3(4) yes
F6 . P1 . F13 . 64.8(4) yes
F11 . P1 . F13 . 86.8(3) yes
F12 . P1 . F13 . 84.6(3) yes
F6 . P1 . F14 . 111.1(5) yes
F11 . P1 . F14 . 95.6(4) yes
F12 . P1 . F14 . 92.9(4) yes
F13 . P1 . F14 . 175.8(4) yes
F6 . P1 . F15 . 142.6(5) yes
F11 . P1 . F15 . 91.2(4) yes
F12 . P1 . F15 . 90.0(4) yes
F13 . P1 . F15 . 88.6(4) yes
F14 . P1 . F15 . 94.7(5) yes
F6 . P1 . F16 . 32.1(4) yes
F11 . P1 . F16 . 88.7(4) yes
F12 . P1 . F16 . 88.9(4) yes
F13 . P1 . F16 . 84.2(4) yes
F14 . P1 . F16 . 92.4(4) yes
F15 . P1 . F16 . 172.8(5) yes
F21 . P2 . F22 . 178.3(2) yes
F21 . P2 . F23 . 93.4(3) yes
F22 . P2 . F23 . 88.0(3) yes
F21 . P2 . F24 . 89.9(2) yes
F22 . P2 . F24 . 88.6(3) yes
F23 . P2 . F24 . 171.0(4) yes
F21 . P2 . F25 . 93.6(3) yes
F22 . P2 . F25 . 87.2(3) yes
F23 . P2 . F25 . 97.8(4) yes
F24 . P2 . F25 . 90.4(4) yes
F21 . P2 . F26 . 89.6(3) yes
F22 . P2 . F26 . 89.5(3) yes
F23 . P2 . F26 . 87.5(4) yes
F24 . P2 . F26 . 84.1(4) yes
F25 . P2 . F26 . 173.6(4) yes
F21 . P2 . F33 . 87.3(3) yes
F22 . P2 . F33 . 94.4(3) yes
F23 . P2 . F33 . 44.3(3) yes
F24 . P2 . F33 . 144.5(4) yes
F25 . P2 . F33 . 54.5(4) yes
F21 . P2 . F34 . 90.9(3) yes
F22 . P2 . F34 . 87.4(3) yes
F23 . P2 . F34 . 138.2(5) yes
F24 . P2 . F34 . 33.2(3) yes
F25 . P2 . F34 . 123.4(5) yes
F21 . P2 . F35 . 88.4(3) yes
F22 . P2 . F35 . 91.5(3) yes
F23 . P2 . F35 . 129.0(4) yes
F24 . P2 . F35 . 59.5(4) yes
F25 . P2 . F35 . 31.3(4) yes
F21 . P2 . F36 . 89.9(3) yes
F22 . P2 . F36 . 90.5(3) yes
F23 . P2 . F36 . 42.5(4) yes
F24 . P2 . F36 . 129.2(4) yes
F25 . P2 . F36 . 140.3(4) yes
F26 . P2 . F33 . 131.3(4) yes
F26 . P2 . F34 . 50.9(4) yes
F33 . P2 . F34 . 177.2(4) yes
F26 . P2 . F35 . 143.5(4) yes
F33 . P2 . F35 . 85.0(3) yes
F34 . P2 . F35 . 92.7(4) yes
F26 . P2 . F36 . 45.1(4) yes
F33 . P2 . F36 . 86.2(4) yes
F34 . P2 . F36 . 96.0(4) yes
F35 . P2 . F36 . 171.2(4) yes
F51 . P3 . F51 2_546 179.993 yes
F51 . P3 . F53 . 88.87(17) yes
F51 2_546 P3 . F53 . 91.13(17) yes
F51 . P3 . F53 2_546 91.13(17) yes
F51 2_546 P3 . F53 2_546 88.87(17) yes
F53 . P3 . F53 2_546 179.993 yes
F51 . P3 . F55 . 90.0(2) yes
F51 2_546 P3 . F55 . 90.0(2) yes
F53 . P3 . F55 . 90.0(2) yes
F53 2_546 P3 . F55 . 90.0(2) yes
F51 . P3 . F55 2_546 90.0(2) yes
F51 2_546 P3 . F55 2_546 90.0(2) yes
F53 . P3 . F55 2_546 90.0(2) yes
F53 2_546 P3 . F55 2_546 90.0(2) yes
F55 . P3 . F55 2_546 179.993 yes
F61 . P4 . F61 2_557 179.993 yes
F61 . P4 . F63 . 90.0(3) yes
F61 2_557 P4 . F63 . 90.0(3) yes
F61 . P4 . F63 2_557 90.0(3) yes
F61 2_557 P4 . F63 2_557 90.0(3) yes
F63 . P4 . F63 2_557 179.993 yes
F61 . P4 . F65 . 91.8(3) yes
F61 2_557 P4 . F65 . 88.2(3) yes
F63 . P4 . F65 . 88.8(4) yes
F63 2_557 P4 . F65 . 91.2(4) yes
F61 . P4 . F65 2_557 88.2(3) yes
F61 2_557 P4 . F65 2_557 91.8(3) yes
F63 . P4 . F65 2_557 91.2(4) yes
F63 2_557 P4 . F65 2_557 88.8(4) yes
F65 . P4 . F65 2_557 179.993 yes
Cu1 . N1 . C1 . 127.9(2) yes
Cu1 . N1 . C5 . 112.6(2) yes
C1 . N1 . C5 . 118.8(3) yes
Cu1 . N2 . C6 . 118.6(2) yes
Cu1 . N2 . C10 . 120.5(2) yes
C6 . N2 . C10 . 120.5(3) yes
Cu1 . N3 . C11 . 108.9(2) yes
Cu1 . N3 . C15 . 129.0(2) yes
C11 . N3 . C15 . 118.5(3) yes
Cu2 . N4 . C16 . 127.7(2) yes
Cu2 . N4 . C20 . 113.6(2) yes
C16 . N4 . C20 . 118.2(3) yes
Cu2 . N5 . C21 . 114.5(2) yes
Cu2 . N5 . C25 . 126.8(3) yes
C21 . N5 . C25 . 118.4(3) yes
Cu1 . N6 . C56 . 128.9(2) yes
Cu1 . N6 . C60 . 111.4(2) yes
C56 . N6 . C60 . 119.0(3) yes
Cu1 . N7 . C61 . 118.6(2) yes
Cu1 . N7 . C65 . 122.7(2) yes
C61 . N7 . C65 . 118.7(3) yes
Cu1 . N8 . C66 . 108.2(2) yes
Cu1 . N8 . C70 . 127.4(2) yes
C66 . N8 . C70 . 118.7(3) yes
Cu2 . N9 . C71 . 127.6(2) yes
Cu2 . N9 . C75 . 112.9(3) yes
C71 . N9 . C75 . 118.4(3) yes
Cu2 . N10 . C76 . 113.9(3) yes
Cu2 . N10 . C80 . 127.1(3) yes
C76 . N10 . C80 . 118.6(3) yes
C35 . O1 . C38 . 119.2(3) yes
C39 . O2 . C40 . 110.3(4) yes
C41 . O3 . C42 . 115.7(5) yes
C45 . O5 . C46 . 115.3(5) yes
C47 . O6 . C48 . 111.0(4) yes
C49 . O7 . C50 . 118.6(3) yes
N1 . C1 . C2 . 122.2(3) yes
N1 . C1 . H11 . 118.880 no
C2 . C1 . H11 . 118.885 no
C1 . C2 . C3 . 119.1(4) yes
C1 . C2 . H21 . 120.466 no
C3 . C2 . H21 . 120.464 no
C2 . C3 . C4 . 119.2(4) yes
C2 . C3 . H31 . 120.379 no
C4 . C3 . H31 . 120.374 no
C3 . C4 . C5 . 118.5(4) yes
C3 . C4 . H41 . 120.730 no
C5 . C4 . H41 . 120.728 no
N1 . C5 . C4 . 122.0(3) yes
N1 . C5 . C6 . 114.6(3) yes
C4 . C5 . C6 . 123.4(3) yes
N2 . C6 . C5 . 114.2(3) yes
N2 . C6 . C7 . 120.8(3) yes
C5 . C6 . C7 . 124.9(3) yes
C6 . C7 . C8 . 120.1(3) yes
C6 . C7 . H71 . 119.976 no
C8 . C7 . H71 . 119.974 no
C7 . C8 . C9 . 117.9(3) yes
C7 . C8 . C26 . 120.4(4) yes
C9 . C8 . C26 . 121.7(3) yes
C8 . C9 . C10 . 119.8(3) yes
C8 . C9 . H91 . 120.088 no
C10 . C9 . H91 . 120.088 no
N2 . C10 . C9 . 121.0(3) yes
N2 . C10 . C11 . 114.2(3) yes
C9 . C10 . C11 . 124.8(3) yes
N3 . C11 . C10 . 115.2(3) yes
N3 . C11 . C12 . 122.3(3) yes
C10 . C11 . C12 . 122.4(3) yes
C11 . C12 . C13 . 118.8(3) yes
C11 . C12 . H121 . 120.586 no
C13 . C12 . H121 . 120.585 no
C12 . C13 . C14 . 119.2(3) yes
C12 . C13 . H131 . 120.403 no
C14 . C13 . H131 . 120.403 no
C13 . C14 . C15 . 118.8(4) yes
C13 . C14 . H141 . 120.616 no
C15 . C14 . H141 . 120.617 no
N3 . C15 . C14 . 122.3(3) yes
N3 . C15 . C16 . 117.5(3) yes
C14 . C15 . C16 . 120.1(3) yes
N4 . C16 . C15 . 115.0(3) yes
N4 . C16 . C17 . 122.6(3) yes
C15 . C16 . C17 . 122.3(3) yes
C16 . C17 . C18 . 120.1(3) yes
C16 . C17 . H171 . 119.940 no
C18 . C17 . H171 . 119.939 no
C17 . C18 . C19 . 116.2(3) yes
C17 . C18 . C32 . 122.4(3) yes
C19 . C18 . C32 . 121.4(3) yes
C18 . C19 . C20 . 121.0(3) yes
C18 . C19 . H191 . 119.522 no
C20 . C19 . H191 . 119.525 no
N4 . C20 . C19 . 121.9(3) yes
N4 . C20 . C21 . 114.7(3) yes
C19 . C20 . C21 . 123.3(3) yes
N5 . C21 . C20 . 115.3(3) yes
N5 . C21 . C22 . 121.8(4) yes
C20 . C21 . C22 . 123.0(3) yes
C21 . C22 . C23 . 118.8(4) yes
C21 . C22 . H221 . 120.604 no
C23 . C22 . H221 . 120.604 no
C22 . C23 . C24 . 119.3(4) yes
C22 . C23 . H231 . 120.339 no
C24 . C23 . H231 . 120.339 no
C23 . C24 . C25 . 118.9(4) yes
C23 . C24 . H241 . 120.559 no
C25 . C24 . H241 . 120.559 no
N5 . C25 . C24 . 122.8(4) yes
N5 . C25 . H251 . 118.604 no
C24 . C25 . H251 . 118.605 no
C8 . C26 . C27 . 121.4(4) yes
C8 . C26 . C31 . 120.4(4) yes
C27 . C26 . C31 . 118.2(4) yes
C26 . C27 . C28 . 120.9(5) yes
C26 . C27 . H271 . 119.551 no
C28 . C27 . H271 . 119.551 no
C27 . C28 . C29 . 120.5(5) yes
C27 . C28 . H281 . 119.751 no
C29 . C28 . H281 . 119.748 no
C28 . C29 . C30 . 119.8(4) yes
C28 . C29 . H291 . 120.092 no
C30 . C29 . H291 . 120.086 no
C29 . C30 . C31 . 120.0(5) yes
C29 . C30 . H301 . 120.001 no
C31 . C30 . H301 . 119.997 no
C26 . C31 . C30 . 120.4(5) yes
C26 . C31 . H311 . 119.809 no
C30 . C31 . H311 . 119.808 no
C18 . C32 . C33 . 120.6(3) yes
C18 . C32 . C37 . 121.9(3) yes
C33 . C32 . C37 . 117.4(3) yes
C32 . C33 . C34 . 121.3(4) yes
C32 . C33 . H331 . 119.354 no
C34 . C33 . H331 . 119.355 no
C33 . C34 . C35 . 120.3(4) yes
C33 . C34 . H341 . 119.872 no
C35 . C34 . H341 . 119.869 no
O1 . C35 . C34 . 115.8(4) yes
O1 . C35 . C36 . 124.3(4) yes
C34 . C35 . C36 . 119.9(4) yes
C35 . C36 . C37 . 119.1(4) yes
C35 . C36 . H361 . 120.470 no
C37 . C36 . H361 . 120.472 no
C32 . C37 . C36 . 122.1(4) yes
C32 . C37 . H371 . 118.968 no
C36 . C37 . H371 . 118.966 no
O1 . C38 . C39 . 104.1(4) yes
O1 . C38 . H381 . 110.789 no
C39 . C38 . H381 . 110.791 no
O1 . C38 . H382 . 110.786 no
C39 . C38 . H382 . 110.792 no
H381 . C38 . H382 . 109.467 no
O2 . C39 . C38 . 108.5(4) yes
O2 . C39 . H391 . 109.705 no
C38 . C39 . H391 . 109.710 no
O2 . C39 . H392 . 109.702 no
C38 . C39 . H392 . 109.706 no
H391 . C39 . H392 . 109.465 no
O2 . C40 . C41 . 115.1(5) yes
O2 . C40 . H401 . 108.041 no
C41 . C40 . H401 . 108.040 no
O2 . C40 . H402 . 108.036 no
C41 . C40 . H402 . 108.036 no
H401 . C40 . H402 . 109.473 no
O3 . C41 . C40 . 118.1(6) yes
O3 . C41 . H411 . 107.286 no
C40 . C41 . H411 . 107.290 no
O3 . C41 . H412 . 107.281 no
C40 . C41 . H412 . 107.285 no
H411 . C41 . H412 . 109.466 no
O3 . C42 . C43 . 112.3(5) yes
O3 . C42 . H421 . 108.771 no
C43 . C42 . H421 . 108.775 no
O3 . C42 . H422 . 108.775 no
C43 . C42 . H422 . 108.774 no
H421 . C42 . H422 . 109.460 no
C42 . C43 . O4 . 123.8(8) yes
C42 . C43 . O40 . 101.1(6) yes
O4 . C43 . O40 . 30.5(5) yes
C42 . C43 . H431 . 105.787 no
O4 . C43 . H431 . 105.784 no
O40 . C43 . H431 . 95.944 no
C42 . C43 . H432 . 105.793 no
O4 . C43 . H432 . 105.791 no
O40 . C43 . H432 . 135.652 no
H431 . C43 . H432 . 109.471 no
O5 . C45 . C44 . 116.4(7) yes
O5 . C45 . C440 . 111.8(6) yes
C44 . C45 . C440 . 38.0(7) yes
O5 . C45 . H451 . 107.716 no
C44 . C45 . H451 . 107.715 no
C440 . C45 . H451 . 136.896 no
O5 . C45 . H452 . 107.722 no
C44 . C45 . H452 . 107.716 no
C440 . C45 . H452 . 74.078 no
H451 . C45 . H452 . 109.469 no
O5 . C46 . C47 . 110.7(4) yes
O5 . C46 . H461 . 109.162 no
C47 . C46 . H461 . 109.164 no
O5 . C46 . H462 . 109.160 no
C47 . C46 . H462 . 109.163 no
H461 . C46 . H462 . 109.466 no
O6 . C47 . C46 . 111.3(5) yes
O6 . C47 . H471 . 109.011 no
C46 . C47 . H471 . 109.013 no
O6 . C47 . H472 . 109.012 no
C46 . C47 . H472 . 109.013 no
H471 . C47 . H472 . 109.468 no
O6 . C48 . C49 . 108.6(3) yes
O6 . C48 . H481 . 109.683 no
C49 . C48 . H481 . 109.681 no
O6 . C48 . H482 . 109.681 no
C49 . C48 . H482 . 109.681 no
H481 . C48 . H482 . 109.466 no
O7 . C49 . C48 . 105.8(3) yes
O7 . C49 . H491 . 110.383 no
C48 . C49 . H491 . 110.381 no
O7 . C49 . H492 . 110.380 no
C48 . C49 . H492 . 110.379 no
H491 . C49 . H492 . 109.466 no
O7 . C50 . C51 . 115.2(3) yes
O7 . C50 . C55 . 125.3(3) yes
C51 . C50 . C55 . 119.4(3) yes
C50 . C51 . C52 . 120.1(3) yes
C50 . C51 . H511 . 119.964 no
C52 . C51 . H511 . 119.964 no
C51 . C52 . C53 . 121.3(3) yes
C51 . C52 . H521 . 119.326 no
C53 . C52 . H521 . 119.326 no
C52 . C53 . C54 . 117.4(3) yes
C52 . C53 . C63 . 121.4(3) yes
C54 . C53 . C63 . 121.1(3) yes
C53 . C54 . C55 . 121.7(3) yes
C53 . C54 . H541 . 119.142 no
C55 . C54 . H541 . 119.141 no
C50 . C55 . C54 . 119.8(3) yes
C50 . C55 . H551 . 120.081 no
C54 . C55 . H551 . 120.081 no
N6 . C56 . C57 . 122.3(3) yes
N6 . C56 . H561 . 118.838 no
C57 . C56 . H561 . 118.838 no
C56 . C57 . C58 . 118.8(3) yes
C56 . C57 . H571 . 120.587 no
C58 . C57 . H571 . 120.584 no
C57 . C58 . C59 . 119.4(4) yes
C57 . C58 . H581 . 120.280 no
C59 . C58 . H581 . 120.278 no
C58 . C59 . C60 . 118.4(3) yes
C58 . C59 . H591 . 120.810 no
C60 . C59 . H591 . 120.812 no
N6 . C60 . C59 . 122.0(3) yes
N6 . C60 . C61 . 115.1(3) yes
C59 . C60 . C61 . 122.9(3) yes
N7 . C61 . C60 . 115.5(3) yes
N7 . C61 . C62 . 121.2(3) yes
C60 . C61 . C62 . 123.3(3) yes
C61 . C62 . C63 . 121.1(3) yes
C61 . C62 . H621 . 119.470 no
C63 . C62 . H621 . 119.470 no
C53 . C63 . C62 . 121.6(3) yes
C53 . C63 . C64 . 122.0(3) yes
C62 . C63 . C64 . 116.4(3) yes
C63 . C64 . C65 . 120.7(3) yes
C63 . C64 . H641 . 119.665 no
C65 . C64 . H641 . 119.667 no
N7 . C65 . C64 . 121.9(3) yes
N7 . C65 . C66 . 114.8(3) yes
C64 . C65 . C66 . 123.3(3) yes
N8 . C66 . C65 . 115.5(3) yes
N8 . C66 . C67 . 121.9(3) yes
C65 . C66 . C67 . 122.5(3) yes
C66 . C67 . C68 . 119.3(3) yes
C66 . C67 . H671 . 120.357 no
C68 . C67 . H671 . 120.359 no
C67 . C68 . C69 . 118.9(3) yes
C67 . C68 . H681 . 120.533 no
C69 . C68 . H681 . 120.529 no
C68 . C69 . C70 . 118.9(3) yes
C68 . C69 . H691 . 120.573 no
C70 . C69 . H691 . 120.572 no
N8 . C70 . C69 . 122.3(3) yes
N8 . C70 . C71 . 115.3(3) yes
C69 . C70 . C71 . 122.3(3) yes
N9 . C71 . C70 . 114.9(3) yes
N9 . C71 . C72 . 123.4(3) yes
C70 . C71 . C72 . 121.7(3) yes
C71 . C72 . C73 . 118.2(4) yes
C71 . C72 . H721 . 120.906 no
C73 . C72 . H721 . 120.904 no
C72 . C73 . C74 . 118.2(4) yes
C72 . C73 . C81 . 121.9(4) yes
C74 . C73 . C81 . 119.9(3) yes
C73 . C74 . C75 . 120.2(3) yes
C73 . C74 . H741 . 119.903 no
C75 . C74 . H741 . 119.902 no
N9 . C75 . C74 . 121.6(4) yes
N9 . C75 . C76 . 114.6(3) yes
C74 . C75 . C76 . 123.8(3) yes
N10 . C76 . C75 . 115.6(3) yes
N10 . C76 . C77 . 122.0(4) yes
C75 . C76 . C77 . 122.4(4) yes
C76 . C77 . C78 . 118.4(4) yes
C76 . C77 . H771 . 120.811 no
C78 . C77 . H771 . 120.813 no
C77 . C78 . C79 . 119.9(4) yes
C77 . C78 . H781 . 120.066 no
C79 . C78 . H781 . 120.064 no
C78 . C79 . C80 . 118.6(4) yes
C78 . C79 . H791 . 120.686 no
C80 . C79 . H791 . 120.683 no
N10 . C80 . C79 . 122.5(4) yes
N10 . C80 . H801 . 118.762 no
C79 . C80 . H801 . 118.766 no
C73 . C81 . C82 . 119.7(4) yes
C73 . C81 . C86 . 121.9(4) yes
C82 . C81 . C86 . 118.4(4) yes
C81 . C82 . C83 . 120.9(5) yes
C81 . C82 . H821 . 119.544 no
C83 . C82 . H821 . 119.545 no
C82 . C83 . C84 . 119.6(6) yes
C82 . C83 . H831 . 120.221 no
C84 . C83 . H831 . 120.226 no
C83 . C84 . C85 . 120.0(5) yes
C83 . C84 . H841 . 119.995 no
C85 . C84 . H841 . 119.982 no
C84 . C85 . C86 . 122.0(6) yes
C84 . C85 . H851 . 119.002 no
C86 . C85 . H851 . 119.009 no
C81 . C86 . C85 . 118.9(6) yes
C81 . C86 . H861 . 120.529 no
C85 . C86 . H861 . 120.522 no
O8 . C87 . C88 . 122.0(6) yes
O8 . C87 . C89 . 120.2(6) yes
C88 . C87 . C89 . 117.8(6) yes
C87 . C88 . H881 . 109.461 no
C87 . C88 . H882 . 109.466 no
H881 . C88 . H882 . 109.476 no
C87 . C88 . H883 . 109.466 no
H881 . C88 . H883 . 109.474 no
H882 . C88 . H883 . 109.484 no
C87 . C89 . H891 . 109.472 no
C87 . C89 . H892 . 109.458 no
H891 . C89 . H892 . 109.466 no
C87 . C89 . H893 . 109.475 no
H891 . C89 . H893 . 109.486 no
H892 . C89 . H893 . 109.469 no
O9 . C90 . C91 . 116.8(8) yes
O9 . C90 . C92 . 122.9(9) yes
C91 . C90 . C92 . 119.8(7) yes
C90 . C91 . H911 . 109.463 no
C90 . C91 . H912 . 109.472 no
H911 . C91 . H912 . 109.473 no
C90 . C91 . H913 . 109.468 no
H911 . C91 . H913 . 109.469 no
H912 . C91 . H913 . 109.482 no
C90 . C92 . H921 . 109.461 no
C90 . C92 . H922 . 109.467 no
H921 . C92 . H922 . 109.489 no
C90 . C92 . H923 . 109.454 no
H921 . C92 . H923 . 109.471 no
H922 . C92 . H923 . 109.486 no
O10 . C93 . C94 . 107.7(10) yes
O10 . C93 . C95 . 129.6(11) yes
C94 . C93 . C95 . 119.4(9) yes
C93 . C94 . H941 . 109.471 no
C93 . C94 . H942 . 109.467 no
H941 . C94 . H942 . 109.476 no
C93 . C94 . H943 . 109.466 no
H941 . C94 . H943 . 109.476 no
H942 . C94 . H943 . 109.471 no
C93 . C95 . H951 . 109.462 no
C93 . C95 . H952 . 109.475 no
H951 . C95 . H952 . 109.476 no
C93 . C95 . H953 . 109.466 no
H951 . C95 . H953 . 109.466 no
H952 . C95 . H953 . 109.482 no
P1 . F1 . F11 . 73.9(6) yes
P1 . F1 . F16 . 58.8(3) yes
F11 . F1 . F16 . 129.3(9) yes
P1 . F2 . F12 . 76.8(6) yes
P1 . F2 . F15 . 59.1(3) yes
F12 . F2 . F15 . 132.6(8) yes
P1 . F3 . F13 . 83.1(7) yes
P1 . F3 . F15 . 58.6(4) yes
F13 . F3 . F15 . 130.0(9) yes
P1 . F4 . F14 . 68.6(8) yes
P1 . F5 . F14 . 55.4(3) yes
P1 . F5 . F15 . 66.5(4) yes
F14 . F5 . F15 . 106.2(6) yes
P1 . F6 . F12 . 60.3(3) yes
P1 . F6 . F16 . 77.8(6) yes
F12 . F6 . F16 . 123.3(10) yes
P1 . F11 . F1 . 78.0(6) yes
P1 . F12 . F2 . 72.6(6) yes
P1 . F12 . F6 . 56.6(3) yes
F2 . F12 . F6 . 128.1(7) yes
P1 . F13 . F3 . 68.3(6) yes
P1 . F14 . F4 . 88.4(10) yes
P1 . F14 . F5 . 60.8(3) yes
F4 . F14 . F5 . 148.6(12) yes
P1 . F15 . F2 . 60.2(3) yes
P1 . F15 . F3 . 57.3(3) yes
F2 . F15 . F3 . 88.3(5) yes
P1 . F15 . F5 . 70.8(4) yes
F2 . F15 . F5 . 108.4(7) yes
F3 . F15 . F5 . 106.3(6) yes
P1 . F16 . F1 . 59.3(3) yes
P1 . F16 . F6 . 70.1(5) yes
F1 . F16 . F6 . 119.6(8) yes
P2 . F23 . F33 . 72.7(4) yes
P2 . F23 . F36 . 70.5(4) yes
F33 . F23 . F36 . 141.6(6) yes
P2 . F24 . F34 . 66.8(5) yes
P2 . F24 . F35 . 59.4(3) yes
F34 . F24 . F35 . 126.2(6) yes
P2 . F25 . F33 . 67.3(3) yes
P2 . F25 . F35 . 79.8(6) yes
F33 . F25 . F35 . 144.0(8) yes
P2 . F26 . F34 . 59.4(3) yes
P2 . F26 . F36 . 64.0(3) yes
F34 . F26 . F36 . 123.4(5) yes
P2 . F33 . F23 . 63.1(3) yes
P2 . F33 . F25 . 58.2(3) yes
F23 . F33 . F25 . 119.8(5) yes
P2 . F34 . F24 . 80.0(5) yes
P2 . F34 . F26 . 69.7(4) yes
F24 . F34 . F26 . 149.5(7) yes
P2 . F35 . F24 . 61.1(3) yes
P2 . F35 . F25 . 68.9(5) yes
F24 . F35 . F25 . 129.0(7) yes
P2 . F36 . F23 . 67.0(4) yes
P2 . F36 . F26 . 70.9(4) yes
F23 . F36 . F26 . 137.7(6) yes
C45 . C44 . O4 . 110.3(9) yes
C45 . C44 . C440 . 72.2(9) yes
O4 . C44 . C440 . 60.0(9) yes
C45 . C44 . O40 . 135.1(11) yes
O4 . C44 . O40 . 31.5(6) yes
C440 . C44 . O40 . 89.7(12) yes
C45 . C44 . H441 . 109.253 no
O4 . C44 . H441 . 109.252 no
C440 . C44 . H441 . 167.908 no
O40 . C44 . H441 . 81.014 no
C45 . C44 . H442 . 109.263 no
O4 . C44 . H442 . 109.264 no
C440 . C44 . H442 . 80.616 no
O40 . C44 . H442 . 107.566 no
H441 . C44 . H442 . 109.466 no
C43 . O4 . C44 . 116.5(9) yes
C43 . O4 . C440 . 127.0(9) yes
C44 . O4 . C440 . 40.2(8) yes
C43 . O4 . O40 . 77.2(9) yes
C44 . O4 . O40 . 49.8(9) yes
C440 . O4 . O40 . 88.0(11) yes
C45 . C440 . C44 . 69.8(8) yes
C45 . C440 . O4 . 120.0(9) yes
C44 . C440 . O4 . 79.8(10) yes
C45 . C440 . O40 . 108.3(7) yes
C44 . C440 . O40 . 49.9(8) yes
O4 . C440 . O40 . 31.5(6) yes
C45 . C440 . H442 . 94.259 no
C44 . C440 . H442 . 50.629 no
O4 . C440 . H442 . 104.757 no
O40 . C440 . H442 . 76.863 no
C45 . C440 . H4401 . 109.766 no
C44 . C440 . H4401 . 94.398 no
O4 . C440 . H4401 . 123.412 no
O40 . C440 . H4401 . 109.768 no
H442 . C440 . H4401 . 43.955 no
C45 . C440 . H4402 . 109.777 no
C44 . C440 . H4402 . 153.925 no
O4 . C440 . H4402 . 78.304 no
O40 . C440 . H4402 . 109.779 no
H442 . C440 . H4402 . 150.510 no
H4401 . C440 . H4402 . 109.475 no
C43 . O40 . C44 . 142.3(12) yes
C43 . O40 . O4 . 72.3(9) yes
C44 . O40 . O4 . 98.8(11) yes
C43 . O40 . C440 . 111.6(6) yes
C44 . O40 . C440 . 40.4(9) yes
O4 . O40 . C440 . 60.5(10) yes
C44 . H442 . C440 . 48.755 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.117(3) yes
Cu1 . N2 . 1.950(3) yes
Cu1 . N3 . 2.240(3) yes
Cu1 . N6 . 2.202(3) yes
Cu1 . N7 . 1.973(3) yes
Cu1 . N8 . 2.354(3) yes
Cu2 . N4 . 2.027(3) yes
Cu2 . N5 . 2.005(3) yes
Cu2 . N9 . 2.035(3) yes
Cu2 . N10 . 2.001(3) yes
P1 . F1 . 1.604(5) yes
P1 . F2 . 1.566(5) yes
P1 . F3 . 1.527(6) yes
P1 . F4 . 1.615(6) yes
P1 . F5 . 1.595(5) yes
P1 . F6 . 1.535(5) yes
P1 . F11 . 1.576(5) yes
P1 . F12 . 1.598(6) yes
P1 . F13 . 1.631(6) yes
P1 . F14 . 1.504(6) yes
P1 . F15 . 1.549(6) yes
P1 . F16 . 1.596(6) yes
P2 . F21 . 1.579(3) yes
P2 . F22 . 1.588(3) yes
P2 . F23 . 1.529(5) yes
P2 . F24 . 1.620(5) yes
P2 . F25 . 1.509(5) yes
P2 . F26 . 1.647(5) yes
P2 . F33 . 1.638(5) yes
P2 . F34 . 1.512(5) yes
P2 . F35 . 1.592(6) yes
P2 . F36 . 1.566(5) yes
P3 . F51 . 1.584(3) yes
P3 . F51 2_546 1.584(3) yes
P3 . F53 . 1.590(3) yes
P3 . F53 2_546 1.590(3) yes
P3 . F55 . 1.586(4) yes
P3 . F55 2_546 1.586(4) yes
P4 . F61 . 1.575(5) yes
P4 . F61 2_557 1.575(5) yes
P4 . F63 . 1.579(6) yes
P4 . F63 2_557 1.579(6) yes
P4 . F65 . 1.557(6) yes
P4 . F65 2_557 1.557(6) yes
N1 . C1 . 1.343(5) yes
N1 . C5 . 1.349(4) yes
N2 . C6 . 1.347(5) yes
N2 . C10 . 1.348(4) yes
N3 . C11 . 1.349(4) yes
N3 . C15 . 1.342(5) yes
N4 . C16 . 1.342(4) yes
N4 . C20 . 1.354(4) yes
N5 . C21 . 1.343(5) yes
N5 . C25 . 1.346(5) yes
N6 . C56 . 1.334(5) yes
N6 . C60 . 1.343(4) yes
N7 . C61 . 1.358(4) yes
N7 . C65 . 1.348(4) yes
N8 . C66 . 1.344(4) yes
N8 . C70 . 1.344(4) yes
N9 . C71 . 1.331(5) yes
N9 . C75 . 1.353(4) yes
N10 . C76 . 1.347(5) yes
N10 . C80 . 1.343(5) yes
O1 . C35 . 1.360(5) yes
O1 . C38 . 1.415(5) yes
O2 . C39 . 1.408(6) yes
O2 . C40 . 1.403(6) yes
O3 . C41 . 1.358(8) yes
O3 . C42 . 1.408(7) yes
O5 . C45 . 1.425(6) yes
O5 . C46 . 1.385(7) yes
O6 . C47 . 1.419(5) yes
O6 . C48 . 1.405(5) yes
O7 . C49 . 1.424(5) yes
O7 . C50 . 1.363(4) yes
O8 . C87 . 1.208(6) yes
O9 . C90 . 1.239(8) yes
O10 . C93 . 1.212(9) yes
C1 . C2 . 1.363(6) yes
C1 . H11 . 0.960 no
C2 . C3 . 1.387(6) yes
C2 . H21 . 0.960 no
C3 . C4 . 1.385(6) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.376(6) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.475(5) yes
C6 . C7 . 1.391(5) yes
C7 . C8 . 1.393(5) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.402(6) yes
C8 . C26 . 1.486(5) yes
C9 . C10 . 1.388(5) yes
C9 . H91 . 0.960 no
C10 . C11 . 1.480(5) yes
C11 . C12 . 1.390(5) yes
C12 . C13 . 1.380(6) yes
C12 . H121 . 0.960 no
C13 . C14 . 1.391(5) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.389(5) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.490(5) yes
C16 . C17 . 1.388(5) yes
C17 . C18 . 1.406(5) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.396(5) yes
C18 . C32 . 1.473(5) yes
C19 . C20 . 1.385(5) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.486(5) yes
C21 . C22 . 1.397(5) yes
C22 . C23 . 1.391(6) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.368(7) yes
C23 . H231 . 0.960 no
C24 . C25 . 1.383(6) yes
C24 . H241 . 0.960 no
C25 . H251 . 0.960 no
C26 . C27 . 1.364(6) yes
C26 . C31 . 1.394(7) yes
C27 . C28 . 1.397(6) yes
C27 . H271 . 0.960 no
C28 . C29 . 1.361(8) yes
C28 . H281 . 0.960 no
C29 . C30 . 1.363(8) yes
C29 . H291 . 0.960 no
C30 . C31 . 1.402(6) yes
C30 . H301 . 0.960 no
C31 . H311 . 0.960 no
C32 . C33 . 1.397(5) yes
C32 . C37 . 1.386(6) yes
C33 . C34 . 1.382(6) yes
C33 . H331 . 0.960 no
C34 . C35 . 1.383(6) yes
C34 . H341 . 0.960 no
C35 . C36 . 1.387(6) yes
C36 . C37 . 1.394(6) yes
C36 . H361 . 0.960 no
C37 . H371 . 0.960 no
C38 . C39 . 1.508(6) yes
C38 . H381 . 0.960 no
C38 . H382 . 0.960 no
C39 . H391 . 0.960 no
C39 . H392 . 0.960 no
C40 . C41 . 1.425(9) yes
C40 . H401 . 0.960 no
C40 . H402 . 0.960 no
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C42 . C43 . 1.480(9) yes
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
C43 . O4 . 1.410(8) yes
C43 . O40 . 1.443(8) yes
C43 . H431 . 0.960 no
C43 . H432 . 0.960 no
C45 . C44 . 1.423(9) yes
C45 . C440 . 1.444(8) yes
C45 . H451 . 0.960 no
C45 . H452 . 0.960 no
C46 . C47 . 1.473(8) yes
C46 . H461 . 0.960 no
C46 . H462 . 0.960 no
C47 . H471 . 0.960 no
C47 . H472 . 0.960 no
C48 . C49 . 1.494(5) yes
C48 . H481 . 0.960 no
C48 . H482 . 0.960 no
C49 . H491 . 0.960 no
C49 . H492 . 0.960 no
C50 . C51 . 1.391(6) yes
C50 . C55 . 1.378(5) yes
C51 . C52 . 1.376(5) yes
C51 . H511 . 0.960 no
C52 . C53 . 1.395(5) yes
C52 . H521 . 0.960 no
C53 . C54 . 1.389(5) yes
C53 . C63 . 1.480(4) yes
C54 . C55 . 1.383(5) yes
C54 . H541 . 0.960 no
C55 . H551 . 0.960 no
C56 . C57 . 1.379(6) yes
C56 . H561 . 0.960 no
C57 . C58 . 1.373(6) yes
C57 . H571 . 0.960 no
C58 . C59 . 1.391(5) yes
C58 . H581 . 0.960 no
C59 . C60 . 1.381(5) yes
C59 . H591 . 0.960 no
C60 . C61 . 1.483(5) yes
C61 . C62 . 1.384(4) yes
C62 . C63 . 1.392(5) yes
C62 . H621 . 0.960 no
C63 . C64 . 1.399(5) yes
C64 . C65 . 1.379(4) yes
C64 . H641 . 0.960 no
C65 . C66 . 1.490(5) yes
C66 . C67 . 1.388(5) yes
C67 . C68 . 1.388(5) yes
C67 . H671 . 0.960 no
C68 . C69 . 1.378(5) yes
C68 . H681 . 0.960 no
C69 . C70 . 1.393(5) yes
C69 . H691 . 0.960 no
C70 . C71 . 1.492(4) yes
C71 . C72 . 1.395(5) yes
C72 . C73 . 1.402(5) yes
C72 . H721 . 0.960 no
C73 . C74 . 1.381(6) yes
C73 . C81 . 1.480(6) yes
C74 . C75 . 1.390(5) yes
C74 . H741 . 0.960 no
C75 . C76 . 1.487(6) yes
C76 . C77 . 1.390(5) yes
C77 . C78 . 1.390(7) yes
C77 . H771 . 0.960 no
C78 . C79 . 1.370(7) yes
C78 . H781 . 0.960 no
C79 . C80 . 1.387(6) yes
C79 . H791 . 0.960 no
C80 . H801 . 0.960 no
C81 . C82 . 1.411(7) yes
C81 . C86 . 1.381(7) yes
C82 . C83 . 1.384(7) yes
C82 . H821 . 0.960 no
C83 . C84 . 1.37(1) yes
C83 . H831 . 0.960 no
C84 . C85 . 1.35(1) yes
C84 . H841 . 0.960 no
C85 . C86 . 1.401(8) yes
C85 . H851 . 0.960 no
C86 . H861 . 0.960 no
C87 . C88 . 1.448(7) yes
C87 . C89 . 1.449(7) yes
C88 . H881 . 0.960 no
C88 . H882 . 0.960 no
C88 . H883 . 0.960 no
C89 . H891 . 0.960 no
C89 . H892 . 0.960 no
C89 . H893 . 0.960 no
C90 . C91 . 1.443(9) yes
C90 . C92 . 1.457(9) yes
C91 . H911 . 0.960 no
C91 . H912 . 0.960 no
C91 . H913 . 0.960 no
C92 . H921 . 0.960 no
C92 . H922 . 0.960 no
C92 . H923 . 0.960 no
C93 . C94 . 1.42(1) yes
C93 . C95 . 1.46(1) yes
C94 . H941 . 0.960 no
C94 . H942 . 0.960 no
C94 . H943 . 0.960 no
C95 . H951 . 0.960 no
C95 . H952 . 0.960 no
C95 . H953 . 0.960 no
F1 . F11 . 0.775(9) yes
F1 . F16 . 1.64(1) yes
F2 . F12 . 0.84(1) yes
F2 . F15 . 1.57(1) yes
F3 . F13 . 0.79(1) yes
F3 . F15 . 1.632(12) yes
F4 . F14 . 0.630(12) yes
F5 . F14 . 1.640(11) yes
F5 . F15 . 1.145(11) yes
F6 . F12 . 1.639(11) yes
F6 . F16 . 0.87(1) yes
F23 . F33 . 1.197(9) yes
F23 . F36 . 1.122(9) yes
F24 . F34 . 0.901(9) yes
F24 . F35 . 1.594(9) yes
F25 . F33 . 1.446(9) yes
F25 . F35 . 0.841(9) yes
F26 . F34 . 1.36(1) yes
F26 . F36 . 1.234(9) yes
C44 . O4 . 1.42(1) yes
C44 . C440 . 0.934(18) yes
C44 . O40 . 1.101(12) yes
C44 . H441 . 0.960 no
C44 . H442 . 0.960 no
O4 . C440 . 1.253(13) yes
O4 . O40 . 0.752(13) yes
C440 . O40 . 1.439(8) yes
C440 . H442 . 1.225 no
C440 . H4401 . 0.960 no
C440 . H4402 . 0.960 no
