#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008248.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_7008248
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         ' C80.50 H63 Cu2 F18 N10 O5.50 P3 '
_chemical_formula_sum            'C80.5 H63 Cu2 F18 N10 O5.5 P3'
_chemical_formula_weight         1820.43
_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             03-02-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                92.837(7)
_cell_angle_beta                 92.355(6)
_cell_angle_gamma                98.490(12)
_cell_formula_units_Z            2
_cell_length_a                   11.7086(11)
_cell_length_b                   17.378(3)
_cell_length_c                   19.3791(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3890.4(8)
_computing_cell_refinement
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_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 1.000
_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  0.21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85712
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         5.79
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' dark_red '
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1852.541
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1440
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         15370
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.020913
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
14.6    -21.6     16.8    -7.35     2.93
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0674
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                15370
_reflns_number_total             28493
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            b500209E.txt
_cod_data_source_block           iah_78_173k
_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        3890.5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C80.50 H63 Cu2 F18 N10 O5.50 P3 '
_cod_database_code               7008248
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 -0.00650(4) 0.34185(3) 0.86981(3) 0.0376 1.0000 Uani
CU2 CU 0.07523(4) 0.42279(3) 0.68885(2) 0.0315 1.0000 Uani
N1 N 0.2347(3) 0.49342(19) 0.66010(16) 0.0372 1.0000 Uani
N2 N 0.0452(3) 0.52901(17) 0.71188(15) 0.0308 1.0000 Uani
N3 N -0.1087(3) 0.40519(18) 0.73578(15) 0.0332 1.0000 Uani
N4 N -0.0555(3) 0.26359(17) 0.78840(16) 0.0338 1.0000 Uani
N5 N 0.0969(3) 0.2645(2) 0.89160(17) 0.0401 1.0000 Uani
N6 N -0.0216(3) 0.3949(2) 0.59472(17) 0.0399 1.0000 Uani
N7 N 0.1135(3) 0.32086(18) 0.66418(15) 0.0317 1.0000 Uani
N8 N 0.1851(2) 0.39834(17) 0.78040(15) 0.0296 1.0000 Uani
N9 N 0.0440(3) 0.45779(18) 0.87838(15) 0.0325 1.0000 Uani
N10 N -0.1471(3) 0.3745(2) 0.91212(17) 0.0412 1.0000 Uani
P1 P -0.23943(12) 0.64901(9) 0.56793(7) 0.0658 1.0000 Uani
P2 P -0.53040(14) 0.87754(12) 1.1837(1) 0.0855 1.0000 Uani
P3 P -0.41145(11) 0.64693(8) 0.87648(7) 0.0568 1.0000 Uani
C1 C 0.3307(4) 0.4707(3) 0.6356(2) 0.0460 1.0000 Uani
C2 C 0.4317(4) 0.5201(3) 0.6342(3) 0.0592 1.0000 Uani
C3 C 0.4383(4) 0.5942(3) 0.6581(3) 0.0692 1.0000 Uani
C4 C 0.3405(4) 0.6206(3) 0.6824(3) 0.0552 1.0000 Uani
C5 C 0.2398(3) 0.5682(2) 0.6822(2) 0.0372 1.0000 Uani
C6 C 0.1297(3) 0.5889(2) 0.70670(19) 0.0353 1.0000 Uani
C7 C 0.1137(4) 0.6653(2) 0.7231(2) 0.0400 1.0000 Uani
C8 C 0.0076(4) 0.6802(2) 0.7475(2) 0.0401 1.0000 Uani
C9 C -0.0765(3) 0.6162(2) 0.7530(2) 0.0378 1.0000 Uani
C10 C -0.0571(3) 0.5427(2) 0.73416(18) 0.0344 1.0000 Uani
C11 C -0.1470(3) 0.4734(2) 0.73743(18) 0.0336 1.0000 Uani
C12 C -0.2630(3) 0.4803(3) 0.7398(2) 0.0459 1.0000 Uani
C13 C -0.3420(3) 0.4116(3) 0.7390(3) 0.0527 1.0000 Uani
C14 C -0.3045(3) 0.3421(3) 0.7380(2) 0.0468 1.0000 Uani
C15 C -0.1862(3) 0.3399(2) 0.7369(2) 0.0377 1.0000 Uani
C16 C -0.1419(3) 0.2650(2) 0.7401(2) 0.0391 1.0000 Uani
C17 C -0.1856(4) 0.2004(3) 0.6978(2) 0.0459 1.0000 Uani
C18 C -0.1415(4) 0.1310(3) 0.7040(2) 0.0497 1.0000 Uani
C19 C -0.0539(4) 0.1312(2) 0.7536(2) 0.0456 1.0000 Uani
C20 C -0.0145(3) 0.1970(2) 0.7947(2) 0.0392 1.0000 Uani
C21 C 0.0785(3) 0.2003(2) 0.8491(2) 0.0393 1.0000 Uani
C22 C 0.1464(4) 0.1407(3) 0.8568(3) 0.0584 1.0000 Uani
C23 C 0.2325(5) 0.1489(3) 0.9077(3) 0.0671 1.0000 Uani
C24 C 0.2516(4) 0.2148(3) 0.9503(3) 0.0606 1.0000 Uani
C25 C 0.1805(4) 0.2699(3) 0.9405(2) 0.0477 1.0000 Uani
C26 C -0.0120(4) 0.7599(2) 0.7680(2) 0.0476 1.0000 Uani
C27 C 0.0786(6) 0.8217(3) 0.7755(3) 0.0782 1.0000 Uani
C28 C 0.0597(7) 0.8947(3) 0.7990(4) 0.0874 1.0000 Uani
C29 C -0.0544(6) 0.9061(3) 0.8156(3) 0.0794 1.0000 Uani
O1 O -0.0551(4) 0.98159(19) 0.8407(2) 0.1033 1.0000 Uani
C30 C -0.1762(8) 0.9916(4) 0.8579(6) 0.1440 1.0000 Uani
C31 C -0.1379(6) 0.8471(3) 0.8089(4) 0.0859 1.0000 Uani
C32 C -0.1187(5) 0.7754(3) 0.7849(3) 0.0740 1.0000 Uani
C33 C -0.1863(4) 0.0596(3) 0.6604(3) 0.0615 1.0000 Uani
O50 O 0.5470(5) 0.6903(5) 0.3625(3) 0.1530 1.0000 Uani
C101 C -0.0854(4) 0.4398(3) 0.5603(2) 0.0518 1.0000 Uani
C102 C -0.1488(5) 0.4129(3) 0.5001(3) 0.0625 1.0000 Uani
C103 C -0.1454(5) 0.3379(3) 0.4746(3) 0.0653 1.0000 Uani
C104 C -0.0811(4) 0.2914(3) 0.5097(2) 0.0515 1.0000 Uani
C105 C -0.0181(3) 0.3224(3) 0.5692(2) 0.0400 1.0000 Uani
C106 C 0.0593(3) 0.2791(2) 0.60883(19) 0.0369 1.0000 Uani
C107 C 0.0784(4) 0.2043(3) 0.5928(2) 0.0430 1.0000 Uani
C108 C 0.1556(3) 0.1706(2) 0.6331(2) 0.0433 1.0000 Uani
C109 C 0.2172(3) 0.2171(2) 0.6870(2) 0.0380 1.0000 Uani
C110 C 0.1926(3) 0.2906(2) 0.70184(18) 0.0318 1.0000 Uani
C111 C 0.2468(3) 0.3426(2) 0.76086(18) 0.0316 1.0000 Uani
C112 C 0.3520(3) 0.3347(2) 0.7919(2) 0.0409 1.0000 Uani
C113 C 0.3978(3) 0.3895(3) 0.8435(2) 0.0475 1.0000 Uani
C114 C 0.3352(4) 0.4466(3) 0.8654(2) 0.0458 1.0000 Uani
C115 C 0.2272(3) 0.4471(2) 0.83432(19) 0.0329 1.0000 Uani
C116 C 0.1467(3) 0.4977(2) 0.86413(18) 0.0339 1.0000 Uani
C117 C 0.1782(3) 0.5763(2) 0.8776(2) 0.0373 1.0000 Uani
C118 C 0.0994(4) 0.6195(2) 0.90763(19) 0.0409 1.0000 Uani
C119 C -0.0076(4) 0.5777(2) 0.9234(2) 0.0407 1.0000 Uani
C120 C -0.0324(3) 0.4985(2) 0.90874(18) 0.0347 1.0000 Uani
C121 C -0.1432(3) 0.4509(2) 0.92406(19) 0.0385 1.0000 Uani
C122 C -0.2361(4) 0.4829(3) 0.9477(2) 0.0474 1.0000 Uani
C123 C -0.3368(4) 0.4327(3) 0.9599(2) 0.0555 1.0000 Uani
C124 C -0.3408(4) 0.3558(3) 0.9483(2) 0.0520 1.0000 Uani
C125 C -0.2446(4) 0.3273(3) 0.9236(2) 0.0486 1.0000 Uani
C126 C 0.1266(5) 0.7037(3) 0.9243(2) 0.0523 1.0000 Uani
C127 C 0.0439(6) 0.7482(3) 0.9448(3) 0.0754 1.0000 Uani
C128 C 0.077(1) 0.8274(4) 0.9640(3) 0.1113 1.0000 Uani
C129 C 0.1945(8) 0.8634(4) 0.9615(4) 0.1088 1.0000 Uani
O101 O 0.2082(6) 0.9403(2) 0.9815(3) 0.1285 1.0000 Uani
C131 C 0.2732(8) 0.8209(3) 0.9421(4) 0.1023 1.0000 Uani
C132 C 0.2418(6) 0.7422(3) 0.9232(3) 0.0745 1.0000 Uani
C133 C 0.1729(4) 0.0888(2) 0.6203(2) 0.0554 1.0000 Uani
F51 F -0.2775(2) 0.6515(2) 0.8941(2) 0.0941 1.0000 Uani
F52 F -0.5437(2) 0.6417(2) 0.8586(2) 0.1061 1.0000 Uani
F53 F -0.4174(3) 0.5580(2) 0.8536(2) 0.1103 1.0000 Uani
F54 F -0.4008(4) 0.7344(2) 0.8974(3) 0.1416 1.0000 Uani
F55 F -0.4312(4) 0.6237(3) 0.95203(19) 0.1266 1.0000 Uani
F56 F -0.3853(4) 0.6666(3) 0.79998(17) 0.1238 1.0000 Uani
C34 C -0.1649(11) -0.0143(5) 0.6746(7) 0.0674 0.5000 Uani
C35 C -0.1870(11) -0.0828(7) 0.6339(6) 0.0695 0.5000 Uani
C36 C -0.2661(9) -0.0756(4) 0.5816(5) 0.1440 1.0000 Uani
O2 O -0.3033(11) -0.1440(4) 0.5419(6) 0.2682 1.0000 Uani
C37 C -0.2673(16) -0.0044(5) 0.5506(6) 0.0993 0.5000 Uani
C38 C -0.2333(12) 0.0635(6) 0.5937(5) 0.0762 0.5000 Uani
C84 C -0.1210(11) -0.0008(6) 0.6581(8) 0.0685 0.5000 Uani
C85 C -0.1665(16) -0.0701(9) 0.6225(11) 0.1118 0.5000 Uani
C87 C -0.341(1) -0.0209(7) 0.5974(9) 0.1056 0.5000 Uani
C88 C -0.3006(8) 0.0503(7) 0.6343(8) 0.0856 0.5000 Uani
C134 C 0.2239(14) 0.0509(6) 0.6704(5) 0.0734 0.5000 Uani
C135 C 0.2352(14) -0.0263(6) 0.6614(6) 0.0808 0.5000 Uani
C136 C 0.2013(6) -0.0666(3) 0.5998(4) 0.1071 1.0000 Uani
O102 O 0.2144(6) -0.1442(3) 0.5890(4) 0.1619 1.0000 Uani
C137 C 0.1527(12) -0.0264(6) 0.5463(6) 0.0989 0.5000 Uani
C138 C 0.1363(12) 0.0520(6) 0.5553(5) 0.0712 0.5000 Uani
C184 C 0.272(1) 0.0593(6) 0.6449(7) 0.0720 0.5000 Uani
C185 C 0.289(1) -0.0180(6) 0.6383(8) 0.0751 0.5000 Uani
C187 C 0.0937(8) -0.0488(6) 0.5880(8) 0.0846 0.5000 Uani
C188 C 0.0855(8) 0.0303(5) 0.5939(6) 0.0617 0.5000 Uani
F21 F -0.4027(3) 0.9132(4) 1.1942(2) 0.1728 1.0000 Uani
F22 F -0.6600(3) 0.8407(3) 1.1731(2) 0.1332 1.0000 Uani
F23 F -0.5263(7) 0.8314(4) 1.2528(3) 0.1159 0.5000 Uani
F24 F -0.5343(8) 0.9146(6) 1.1147(4) 0.1377 0.5000 Uani
F25 F -0.5022(6) 0.7995(4) 1.1444(4) 0.1186 0.5000 Uani
F26 F -0.5641(7) 0.9465(4) 1.2254(5) 0.1213 0.5000 Uani
F33 F -0.4965(7) 0.8032(4) 1.2081(6) 0.1543 0.5000 Uani
F34 F -0.5677(7) 0.9578(4) 1.1585(5) 0.1193 0.5000 Uani
F35 F -0.5095(6) 0.8584(5) 1.1060(3) 0.1023 0.5000 Uani
F36 F -0.5536(7) 0.9085(6) 1.2586(3) 0.1292 0.5000 Uani
C50 C 0.502(1) 0.7325(7) 0.4033(6) 0.1548 0.5000 Uani
C51 C 0.5281(17) 0.8191(8) 0.4012(11) 0.1647 0.5000 Uani
C52 C 0.4116(16) 0.6972(13) 0.448(1) 0.1643 0.5000 Uani
C500 C 0.491(1) 0.7049(6) 0.4138(6) 0.1332 0.5000 Uani
C510 C 0.4735(16) 0.7867(9) 0.4317(9) 0.1437 0.5000 Uani
C520 C 0.4313(13) 0.639(1) 0.4526(8) 0.1341 0.5000 Uani
F1 F -0.2589(5) 0.6693(4) 0.6461(2) 0.1091 0.7051 Uani
F2 F -0.2126(5) 0.6255(4) 0.4940(2) 0.1179 0.7051 Uani
F3 F -0.1179(3) 0.6252(3) 0.5924(2) 0.0834 0.7051 Uani
F4 F -0.3569(4) 0.6718(4) 0.5485(3) 0.1231 0.7051 Uani
F5 F -0.1747(4) 0.7333(2) 0.5610(3) 0.0978 0.7051 Uani
F6 F -0.2965(5) 0.5634(3) 0.5799(4) 0.1270 0.7051 Uani
F11 F -0.245(1) 0.6037(7) 0.6322(5) 0.1111 0.2949 Uani
F12 F -0.2437(9) 0.6941(7) 0.4983(5) 0.1006 0.2949 Uani
F13 F -0.1623(9) 0.5968(6) 0.5316(6) 0.1032 0.2949 Uani
F14 F -0.3247(9) 0.7031(6) 0.5978(6) 0.1024 0.2949 Uani
F15 F -0.1361(8) 0.7076(7) 0.5957(6) 0.1172 0.2949 Uani
F16 F -0.3521(7) 0.5919(6) 0.5367(5) 0.0895 0.2949 Uani
C130 C 0.337(1) 0.9741(5) 0.9815(7) 0.1325 0.7153 Uani
C180 C 0.0945(11) 0.9657(7) 0.9828(18) 0.1435 0.2847 Uani
C40 C 0.5472(7) 0.1683(6) 0.2695(6) 0.1390 0.5000 Uani
O40 O 0.6485(6) 0.1873(3) 0.3007(6) 0.1059 0.5000 Uani
C41 C 0.442(1) 0.191(1) 0.303(1) 0.1576 0.5000 Uani
C42 C 0.5370(13) 0.1329(9) 0.1975(8) 0.1568 0.5000 Uani
H2 H -0.3591 -0.1337 0.5062 0.3058 1.0000 Uiso
H102 H 0.2188 -0.1670 0.6345 0.1914 1.0000 Uiso
H11 H 0.3278 0.4176 0.6185 0.0563 1.0000 Uiso
H21 H 0.4985 0.5018 0.6160 0.0731 1.0000 Uiso
H31 H 0.5102 0.6289 0.6583 0.0828 1.0000 Uiso
H41 H 0.3428 0.6738 0.6990 0.0661 1.0000 Uiso
H71 H 0.1749 0.7075 0.7178 0.0483 1.0000 Uiso
H91 H -0.1500 0.6236 0.7703 0.0466 1.0000 Uiso
H121 H -0.2883 0.5304 0.7419 0.0568 1.0000 Uiso
H131 H -0.4234 0.4141 0.7391 0.0635 1.0000 Uiso
H141 H -0.3584 0.2948 0.7381 0.0558 1.0000 Uiso
H171 H -0.2467 0.2034 0.6640 0.0532 1.0000 Uiso
H191 H -0.0200 0.0848 0.7594 0.0538 1.0000 Uiso
H221 H 0.1325 0.0945 0.8265 0.0712 1.0000 Uiso
H231 H 0.2792 0.1085 0.9134 0.0831 1.0000 Uiso
H241 H 0.3124 0.2224 0.9859 0.0734 1.0000 Uiso
H251 H 0.1923 0.3156 0.9714 0.0576 1.0000 Uiso
H271 H 0.1551 0.8134 0.7642 0.0961 1.0000 Uiso
H281 H 0.1224 0.9372 0.8041 0.1040 1.0000 Uiso
H301 H -0.1771 1.0442 0.8754 0.1745 1.0000 Uiso
H302 H -0.2026 0.9562 0.8924 0.1745 1.0000 Uiso
H303 H -0.2262 0.9808 0.8170 0.1745 1.0000 Uiso
H311 H -0.2143 0.8545 0.8211 0.1049 1.0000 Uiso
H321 H -0.1830 0.7340 0.7797 0.0901 1.0000 Uiso
H1011 H -0.0871 0.4921 0.5781 0.0633 1.0000 Uiso
H1021 H -0.1944 0.4458 0.4763 0.0765 1.0000 Uiso
H1031 H -0.1880 0.3183 0.4324 0.0774 1.0000 Uiso
H1041 H -0.0797 0.2385 0.4933 0.0608 1.0000 Uiso
H1071 H 0.0379 0.1753 0.5534 0.0510 1.0000 Uiso
H1091 H 0.2766 0.1977 0.7136 0.0451 1.0000 Uiso
H1121 H 0.3922 0.2926 0.7782 0.0491 1.0000 Uiso
H1131 H 0.4733 0.3879 0.8642 0.0570 1.0000 Uiso
H1141 H 0.3659 0.4850 0.9014 0.0540 1.0000 Uiso
H1171 H 0.2534 0.6015 0.8667 0.0448 1.0000 Uiso
H1191 H -0.0640 0.6047 0.9446 0.0509 1.0000 Uiso
H1221 H -0.2317 0.5383 0.9555 0.0576 1.0000 Uiso
H1231 H -0.4029 0.4532 0.9765 0.0670 1.0000 Uiso
H1241 H -0.4094 0.3207 0.9569 0.0628 1.0000 Uiso
H1251 H -0.2482 0.2721 0.9144 0.0583 1.0000 Uiso
H1271 H -0.0356 0.7250 0.9458 0.0939 1.0000 Uiso
H1281 H 0.0201 0.8579 0.9792 0.1416 1.0000 Uiso
H1301 H 0.3468 1.0285 0.9956 0.1606 0.7153 Uiso
H1302 H 0.3797 0.9472 1.0132 0.1606 0.7153 Uiso
H1303 H 0.3638 0.9678 0.9358 0.1606 0.7153 Uiso
H1801 H 0.1036 1.0200 0.9968 0.1691 0.2847 Uiso
H1802 H 0.0482 0.9362 1.0148 0.1691 0.2847 Uiso
H1803 H 0.0573 0.9574 0.9373 0.1691 0.2847 Uiso
H1311 H 0.3526 0.8444 0.9411 0.1210 1.0000 Uiso
H1321 H 0.3007 0.7127 0.9088 0.0885 1.0000 Uiso
H411 H 0.3749 0.1727 0.2731 0.1882 0.5000 Uiso
H412 H 0.4509 0.2467 0.3092 0.1882 0.5000 Uiso
H413 H 0.4341 0.1681 0.3465 0.1882 0.5000 Uiso
H421 H 0.4570 0.1224 0.1821 0.1870 0.5000 Uiso
H422 H 0.5784 0.1684 0.1676 0.1870 0.5000 Uiso
H423 H 0.5691 0.0852 0.1965 0.1870 0.5000 Uiso
H511 H 0.4864 0.8430 0.4358 0.1970 0.5000 Uiso
H512 H 0.6096 0.8354 0.4100 0.1970 0.5000 Uiso
H513 H 0.5054 0.8345 0.3564 0.1970 0.5000 Uiso
H521 H 0.3855 0.7375 0.4767 0.1974 0.5000 Uiso
H522 H 0.4431 0.6617 0.4775 0.1974 0.5000 Uiso
H523 H 0.3475 0.6697 0.4203 0.1974 0.5000 Uiso
H5101 H 0.4292 0.7879 0.4722 0.1740 0.5000 Uiso
H5102 H 0.5473 0.8188 0.4406 0.1740 0.5000 Uiso
H5103 H 0.4329 0.8061 0.3938 0.1740 0.5000 Uiso
H5201 H 0.3926 0.6604 0.4903 0.1629 0.5000 Uiso
H5202 H 0.4873 0.6093 0.4704 0.1629 0.5000 Uiso
H5203 H 0.3758 0.6067 0.4221 0.1629 0.5000 Uiso
H341 H -0.1295 -0.0186 0.7195 0.0777 0.5000 Uiso
H351 H -0.1521 -0.1285 0.6411 0.0807 0.5000 Uiso
H371 H -0.2901 -0.0021 0.5027 0.1159 0.5000 Uiso
H381 H -0.2427 0.1133 0.5769 0.0899 0.5000 Uiso
H1341 H 0.2527 0.0790 0.7129 0.0872 0.5000 Uiso
H1351 H 0.2670 -0.0523 0.6986 0.0983 0.5000 Uiso
H1371 H 0.1303 -0.0537 0.5024 0.1168 0.5000 Uiso
H1381 H 0.1024 0.0786 0.5194 0.0857 0.5000 Uiso
H841 H -0.0456 0.0054 0.6808 0.0813 0.5000 Uiso
H851 H -0.1278 -0.1149 0.6263 0.1316 0.5000 Uiso
H871 H -0.4215 -0.0327 0.5827 0.1195 0.5000 Uiso
H881 H -0.3485 0.0900 0.6410 0.0986 0.5000 Uiso
H1841 H 0.3326 0.0958 0.6681 0.0868 0.5000 Uiso
H1851 H 0.3554 -0.0364 0.6585 0.0896 0.5000 Uiso
H1871 H 0.0279 -0.0879 0.5764 0.0989 0.5000 Uiso
H1881 H 0.0138 0.0459 0.5786 0.0729 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
'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
'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
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
N4 . Cu1 . N5 . 81.37(13) yes
N4 . Cu1 . N9 . 133.91(12) yes
N5 . Cu1 . N9 . 123.64(13) yes
N4 . Cu1 . N10 . 109.84(13) yes
N5 . Cu1 . N10 . 134.66(14) yes
N9 . Cu1 . N10 . 80.74(13) yes
N1 . Cu2 . N2 . 77.94(12) yes
N1 . Cu2 . N3 . 153.52(12) yes
N2 . Cu2 . N3 . 75.65(12) yes
N1 . Cu2 . N6 . 104.42(12) yes
N2 . Cu2 . N6 . 101.95(13) yes
N3 . Cu2 . N6 . 83.04(11) yes
N1 . Cu2 . N7 . 98.69(12) yes
N2 . Cu2 . N7 . 176.63(13) yes
N3 . Cu2 . N7 . 107.72(12) yes
N6 . Cu2 . N7 . 78.66(13) yes
N1 . Cu2 . N8 . 83.58(11) yes
N2 . Cu2 . N8 . 102.70(11) yes
N3 . Cu2 . N8 . 100.3(1) yes
N6 . Cu2 . N8 . 155.18(12) yes
N7 . Cu2 . N8 . 76.89(11) yes
Cu2 . N1 . C1 . 129.4(3) yes
Cu2 . N1 . C5 . 111.6(2) yes
C1 . N1 . C5 . 117.9(4) yes
Cu2 . N2 . C6 . 119.1(2) yes
Cu2 . N2 . C10 . 121.5(3) yes
C6 . N2 . C10 . 119.3(3) yes
Cu2 . N3 . C11 . 107.8(2) yes
Cu2 . N3 . C15 . 129.2(2) yes
C11 . N3 . C15 . 118.5(3) yes
Cu1 . N4 . C16 . 127.4(3) yes
Cu1 . N4 . C20 . 113.0(3) yes
C16 . N4 . C20 . 117.7(3) yes
Cu1 . N5 . C21 . 113.5(3) yes
Cu1 . N5 . C25 . 128.5(3) yes
C21 . N5 . C25 . 118.0(4) yes
Cu2 . N6 . C101 . 127.8(3) yes
Cu2 . N6 . C105 . 113.3(3) yes
C101 . N6 . C105 . 118.9(4) yes
Cu2 . N7 . C106 . 119.8(3) yes
Cu2 . N7 . C110 . 121.0(2) yes
C106 . N7 . C110 . 119.2(3) yes
Cu2 . N8 . C111 . 108.3(2) yes
Cu2 . N8 . C115 . 128.0(2) yes
C111 . N8 . C115 . 117.8(3) yes
Cu1 . N9 . C116 . 128.1(2) yes
Cu1 . N9 . C120 . 114.4(3) yes
C116 . N9 . C120 . 117.2(3) yes
Cu1 . N10 . C121 . 115.3(3) yes
Cu1 . N10 . C125 . 125.8(3) yes
C121 . N10 . C125 . 118.8(4) yes
F1 . P1 . F2 . 175.3(4) yes
F1 . P1 . F3 . 87.8(3) yes
F2 . P1 . F3 . 87.7(3) yes
F1 . P1 . F4 . 89.4(3) yes
F2 . P1 . F4 . 95.2(3) yes
F3 . P1 . F4 . 177.1(3) yes
F1 . P1 . F5 . 90.2(3) yes
F2 . P1 . F5 . 91.0(3) yes
F3 . P1 . F5 . 87.6(3) yes
F4 . P1 . F5 . 93.0(3) yes
F1 . P1 . F6 . 87.3(3) yes
F2 . P1 . F6 . 91.2(3) yes
F3 . P1 . F6 . 88.0(3) yes
F4 . P1 . F6 . 91.2(3) yes
F5 . P1 . F6 . 175.1(3) yes
F1 . P1 . F11 . 45.7(5) yes
F2 . P1 . F11 . 130.8(5) yes
F3 . P1 . F11 . 66.5(5) yes
F4 . P1 . F11 . 111.0(5) yes
F5 . P1 . F11 . 126.6(5) yes
F1 . P1 . F12 . 134.9(5) yes
F2 . P1 . F12 . 48.9(4) yes
F3 . P1 . F12 . 117.2(4) yes
F4 . P1 . F12 . 65.4(4) yes
F5 . P1 . F12 . 56.9(4) yes
F1 . P1 . F13 . 133.1(5) yes
F2 . P1 . F13 . 42.2(4) yes
F3 . P1 . F13 . 49.3(5) yes
F4 . P1 . F13 . 133.1(5) yes
F5 . P1 . F13 . 103.7(5) yes
F1 . P1 . F14 . 52.5(5) yes
F2 . P1 . F14 . 132.2(5) yes
F3 . P1 . F14 . 136.1(5) yes
F4 . P1 . F14 . 41.5(4) yes
F5 . P1 . F14 . 76.1(4) yes
F1 . P1 . F15 . 72.6(5) yes
F2 . P1 . F15 . 105.8(5) yes
F3 . P1 . F15 . 56.4(5) yes
F4 . P1 . F15 . 123.2(5) yes
F5 . P1 . F15 . 36.3(5) yes
F1 . P1 . F16 . 107.7(4) yes
F2 . P1 . F16 . 74.1(4) yes
F3 . P1 . F16 . 127.2(5) yes
F4 . P1 . F16 . 53.3(4) yes
F5 . P1 . F16 . 140.2(5) yes
F6 . P1 . F11 . 49.1(5) yes
F6 . P1 . F12 . 127.4(5) yes
F11 . P1 . F12 . 175.6(5) yes
F6 . P1 . F13 . 75.1(5) yes
F11 . P1 . F13 . 93.5(5) yes
F12 . P1 . F13 . 87.7(4) yes
F6 . P1 . F14 . 105.6(5) yes
F11 . P1 . F14 . 91.1(5) yes
F12 . P1 . F14 . 87.4(5) yes
F13 . P1 . F14 . 174.2(6) yes
F6 . P1 . F15 . 138.8(5) yes
F11 . P1 . F15 . 93.9(5) yes
F12 . P1 . F15 . 90.2(5) yes
F13 . P1 . F15 . 92.6(5) yes
F14 . P1 . F15 . 90.5(5) yes
F6 . P1 . F16 . 44.7(4) yes
F11 . P1 . F16 . 88.8(4) yes
F12 . P1 . F16 . 87.0(4) yes
F13 . P1 . F16 . 89.7(5) yes
F14 . P1 . F16 . 87.0(4) yes
F15 . P1 . F16 . 176.3(6) yes
F21 . P2 . F22 . 179.6(3) yes
F21 . P2 . F23 . 92.3(3) yes
F22 . P2 . F23 . 87.6(3) yes
F21 . P2 . F24 . 89.0(3) yes
F22 . P2 . F24 . 91.1(3) yes
F23 . P2 . F24 . 175.0(5) yes
F21 . P2 . F25 . 93.5(3) yes
F22 . P2 . F25 . 86.2(3) yes
F23 . P2 . F25 . 86.1(4) yes
F24 . P2 . F25 . 89.0(4) yes
F21 . P2 . F26 . 89.9(3) yes
F22 . P2 . F26 . 90.4(3) yes
F23 . P2 . F26 . 89.5(4) yes
F24 . P2 . F26 . 95.3(4) yes
F25 . P2 . F26 . 174.6(4) yes
F21 . P2 . F33 . 87.4(4) yes
F22 . P2 . F33 . 92.2(4) yes
F23 . P2 . F33 . 40.3(4) yes
F24 . P2 . F33 . 135.1(5) yes
F25 . P2 . F33 . 46.6(4) yes
F21 . P2 . F34 . 92.8(3) yes
F22 . P2 . F34 . 87.6(3) yes
F23 . P2 . F34 . 138.9(4) yes
F24 . P2 . F34 . 45.8(4) yes
F25 . P2 . F34 . 134.2(4) yes
F21 . P2 . F35 . 88.9(3) yes
F22 . P2 . F35 . 91.0(3) yes
F23 . P2 . F35 . 134.6(4) yes
F24 . P2 . F35 . 40.6(4) yes
F25 . P2 . F35 . 48.6(4) yes
F21 . P2 . F36 . 90.2(3) yes
F22 . P2 . F36 . 89.9(3) yes
F23 . P2 . F36 . 53.4(4) yes
F24 . P2 . F36 . 131.4(5) yes
F25 . P2 . F36 . 139.5(5) yes
F26 . P2 . F33 . 129.5(5) yes
F26 . P2 . F34 . 49.7(4) yes
F33 . P2 . F34 . 179.1(5) yes
F26 . P2 . F35 . 135.8(4) yes
F33 . P2 . F35 . 94.6(4) yes
F34 . P2 . F35 . 86.2(4) yes
F26 . P2 . F36 . 36.2(4) yes
F33 . P2 . F36 . 93.4(4) yes
F34 . P2 . F36 . 85.8(4) yes
F35 . P2 . F36 . 171.9(5) yes
F51 . P3 . F52 . 179.5(2) yes
F51 . P3 . F53 . 89.3(2) yes
F52 . P3 . F53 . 90.26(19) yes
F51 . P3 . F54 . 88.9(2) yes
F52 . P3 . F54 . 91.6(2) yes
F53 . P3 . F54 . 177.6(3) yes
F51 . P3 . F55 . 87.4(2) yes
F52 . P3 . F55 . 92.8(2) yes
F53 . P3 . F55 . 89.1(3) yes
F54 . P3 . F55 . 92.3(3) yes
F51 . P3 . F56 . 89.8(2) yes
F52 . P3 . F56 . 90.0(2) yes
F53 . P3 . F56 . 88.2(2) yes
F54 . P3 . F56 . 90.2(3) yes
F55 . P3 . F56 . 176.1(3) yes
N1 . C1 . C2 . 122.4(4) yes
N1 . C1 . H11 . 118.820 no
C2 . C1 . H11 . 118.826 no
C1 . C2 . C3 . 120.1(4) yes
C1 . C2 . H21 . 119.966 no
C3 . C2 . H21 . 119.974 no
C2 . C3 . C4 . 119.5(4) yes
C2 . C3 . H31 . 120.252 no
C4 . C3 . H31 . 120.251 no
C3 . C4 . C5 . 118.1(4) yes
C3 . C4 . H41 . 120.962 no
C5 . C4 . H41 . 120.967 no
N1 . C5 . C4 . 122.1(4) yes
N1 . C5 . C6 . 114.5(3) yes
C4 . C5 . C6 . 123.4(4) yes
N2 . C6 . C5 . 115.5(3) yes
N2 . C6 . C7 . 121.6(3) yes
C5 . C6 . C7 . 122.9(4) yes
C6 . C7 . C8 . 119.6(4) yes
C6 . C7 . H71 . 120.191 no
C8 . C7 . H71 . 120.185 no
C7 . C8 . C9 . 116.5(4) yes
C7 . C8 . C26 . 121.6(4) yes
C9 . C8 . C26 . 121.9(4) yes
C8 . C9 . C10 . 121.3(4) yes
C8 . C9 . H91 . 119.339 no
C10 . C9 . H91 . 119.341 no
N2 . C10 . C9 . 121.6(4) yes
N2 . C10 . C11 . 116.1(3) yes
C9 . C10 . C11 . 122.3(3) yes
N3 . C11 . C10 . 115.5(3) yes
N3 . C11 . C12 . 122.9(4) yes
C10 . C11 . C12 . 121.6(3) yes
C11 . C12 . C13 . 117.6(4) yes
C11 . C12 . H121 . 121.219 no
C13 . C12 . H121 . 121.222 no
C12 . C13 . C14 . 120.2(4) yes
C12 . C13 . H131 . 119.895 no
C14 . C13 . H131 . 119.895 no
C13 . C14 . C15 . 118.9(4) yes
C13 . C14 . H141 . 120.553 no
C15 . C14 . H141 . 120.556 no
N3 . C15 . C14 . 121.9(4) yes
N3 . C15 . C16 . 117.9(3) yes
C14 . C15 . C16 . 120.2(4) yes
N4 . C16 . C15 . 115.2(3) yes
N4 . C16 . C17 . 121.9(4) yes
C15 . C16 . C17 . 122.9(4) yes
C16 . C17 . C18 . 120.2(4) yes
C16 . C17 . H171 . 119.876 no
C18 . C17 . H171 . 119.875 no
C17 . C18 . C19 . 116.6(4) yes
C17 . C18 . C33 . 122.4(4) yes
C19 . C18 . C33 . 121.0(4) yes
C18 . C19 . C20 . 120.7(4) yes
C18 . C19 . H191 . 119.643 no
C20 . C19 . H191 . 119.647 no
N4 . C20 . C19 . 122.9(4) yes
N4 . C20 . C21 . 114.1(3) yes
C19 . C20 . C21 . 123.0(4) yes
N5 . C21 . C20 . 116.4(3) yes
N5 . C21 . C22 . 120.5(4) yes
C20 . C21 . C22 . 123.1(4) yes
C21 . C22 . C23 . 119.5(5) yes
C21 . C22 . H221 . 120.250 no
C23 . C22 . H221 . 120.246 no
C22 . C23 . C24 . 119.7(4) yes
C22 . C23 . H231 . 120.158 no
C24 . C23 . H231 . 120.154 no
C23 . C24 . C25 . 117.5(4) yes
C23 . C24 . H241 . 121.265 no
C25 . C24 . H241 . 121.267 no
N5 . C25 . C24 . 124.8(4) yes
N5 . C25 . H251 . 117.609 no
C24 . C25 . H251 . 117.605 no
C8 . C26 . C27 . 121.5(4) yes
C8 . C26 . C32 . 121.5(4) yes
C27 . C26 . C32 . 116.8(4) yes
C26 . C27 . C28 . 120.7(6) yes
C26 . C27 . H271 . 119.668 no
C28 . C27 . H271 . 119.671 no
C27 . C28 . C29 . 119.1(6) yes
C27 . C28 . H281 . 120.464 no
C29 . C28 . H281 . 120.466 no
C28 . C29 . O1 . 110.5(5) yes
C28 . C29 . C31 . 119.2(5) yes
O1 . C29 . C31 . 130.1(5) yes
C29 . O1 . C30 . 109.2(1) yes
O1 . C30 . H301 . 109.467 no
O1 . C30 . H302 . 109.463 no
H301 . C30 . H302 . 109.476 no
O1 . C30 . H303 . 109.465 no
H301 . C30 . H303 . 109.480 no
H302 . C30 . H303 . 109.476 no
C29 . C31 . C32 . 121.3(6) yes
C29 . C31 . H311 . 119.344 no
C32 . C31 . H311 . 119.344 no
C26 . C32 . C31 . 122.9(5) yes
C26 . C32 . H321 . 118.567 no
C31 . C32 . H321 . 118.573 no
C18 . C33 . C34 . 124.3(7) yes
C18 . C33 . C38 . 121.5(6) yes
C34 . C33 . C38 . 113.0(8) yes
C18 . C33 . C84 . 118.4(7) yes
C34 . C33 . C84 . 26.7(7) yes
C38 . C33 . C84 . 106.7(8) yes
C18 . C33 . C88 . 118.2(6) yes
C34 . C33 . C88 . 105.8(8) yes
C38 . C33 . C88 . 48.4(8) yes
C84 . C33 . C88 . 122.3(8) yes
C50 . O50 . C500 . 24.6(5) yes
N6 . C101 . C102 . 121.8(5) yes
N6 . C101 . H1011 . 119.102 no
C102 . C101 . H1011 . 119.104 no
C101 . C102 . C103 . 118.9(4) yes
C101 . C102 . H1021 . 120.569 no
C103 . C102 . H1021 . 120.567 no
C102 . C103 . C104 . 119.7(4) yes
C102 . C103 . H1031 . 120.132 no
C104 . C103 . H1031 . 120.132 no
C103 . C104 . C105 . 118.5(5) yes
C103 . C104 . H1041 . 120.766 no
C105 . C104 . H1041 . 120.769 no
N6 . C105 . C104 . 122.2(4) yes
N6 . C105 . C106 . 114.7(3) yes
C104 . C105 . C106 . 123.1(4) yes
N7 . C106 . C105 . 113.1(3) yes
N7 . C106 . C107 . 121.2(4) yes
C105 . C106 . C107 . 125.7(4) yes
C106 . C107 . C108 . 120.3(4) yes
C106 . C107 . H1071 . 119.842 no
C108 . C107 . H1071 . 119.846 no
C107 . C108 . C109 . 117.3(4) yes
C107 . C108 . C133 . 121.9(4) yes
C109 . C108 . C133 . 120.8(4) yes
C108 . C109 . C110 . 119.8(4) yes
C108 . C109 . H1091 . 120.097 no
C110 . C109 . H1091 . 120.100 no
N7 . C110 . C109 . 121.8(3) yes
N7 . C110 . C111 . 114.0(3) yes
C109 . C110 . C111 . 124.2(3) yes
N8 . C111 . C110 . 114.0(3) yes
N8 . C111 . C112 . 123.3(3) yes
C110 . C111 . C112 . 122.7(3) yes
C111 . C112 . C113 . 117.7(4) yes
C111 . C112 . H1121 . 121.144 no
C113 . C112 . H1121 . 121.141 no
C112 . C113 . C114 . 120.1(4) yes
C112 . C113 . H1131 . 119.971 no
C114 . C113 . H1131 . 119.972 no
C113 . C114 . C115 . 118.2(4) yes
C113 . C114 . H1141 . 120.882 no
C115 . C114 . H1141 . 120.882 no
N8 . C115 . C114 . 122.6(3) yes
N8 . C115 . C116 . 116.6(3) yes
C114 . C115 . C116 . 120.6(3) yes
N9 . C116 . C115 . 113.2(3) yes
N9 . C116 . C117 . 124.4(3) yes
C115 . C116 . C117 . 122.4(3) yes
C116 . C117 . C118 . 119.1(4) yes
C116 . C117 . H1171 . 120.436 no
C118 . C117 . H1171 . 120.435 no
C117 . C118 . C119 . 116.6(4) yes
C117 . C118 . C126 . 122.6(4) yes
C119 . C118 . C126 . 120.8(4) yes
C118 . C119 . C120 . 120.8(3) yes
C118 . C119 . H1191 . 119.590 no
C120 . C119 . H1191 . 119.590 no
N9 . C120 . C119 . 121.9(4) yes
N9 . C120 . C121 . 114.5(3) yes
C119 . C120 . C121 . 123.6(3) yes
N10 . C121 . C120 . 114.8(3) yes
N10 . C121 . C122 . 122.3(4) yes
C120 . C121 . C122 . 122.9(4) yes
C121 . C122 . C123 . 118.2(4) yes
C121 . C122 . H1221 . 120.914 no
C123 . C122 . H1221 . 120.913 no
C122 . C123 . C124 . 119.7(4) yes
C122 . C123 . H1231 . 120.144 no
C124 . C123 . H1231 . 120.148 no
C123 . C124 . C125 . 119.3(4) yes
C123 . C124 . H1241 . 120.373 no
C125 . C124 . H1241 . 120.373 no
N10 . C125 . C124 . 121.8(4) yes
N10 . C125 . H1251 . 119.096 no
C124 . C125 . H1251 . 119.090 no
C118 . C126 . C127 . 122.5(5) yes
C118 . C126 . C132 . 120.4(4) yes
C127 . C126 . C132 . 117.0(5) yes
C126 . C127 . C128 . 119.5(7) yes
C126 . C127 . H1271 . 120.262 no
C128 . C127 . H1271 . 120.263 no
C127 . C128 . C129 . 121.2(6) yes
C127 . C128 . H1281 . 119.410 no
C129 . C128 . H1281 . 119.393 no
C128 . C129 . O101 . 111.9(6) yes
C128 . C129 . C131 . 119.2(6) yes
O101 . C129 . C131 . 128.9(6) yes
C129 . O101 . C130 . 109.1(1) yes
C129 . O101 . C180 . 109.04(11) yes
C130 . O101 . C180 . 140.4(5) yes
C129 . C131 . C132 . 120.4(8) yes
C129 . C131 . H1311 . 119.824 no
C132 . C131 . H1311 . 119.825 no
C126 . C132 . C131 . 122.7(6) yes
C126 . C132 . H1321 . 118.655 no
C131 . C132 . H1321 . 118.659 no
C108 . C133 . C134 . 120.4(5) yes
C108 . C133 . C138 . 118.1(5) yes
C134 . C133 . C138 . 121.5(7) yes
C108 . C133 . C184 . 123.1(6) yes
C134 . C133 . C184 . 32.0(7) yes
C138 . C133 . C184 . 108.9(7) yes
C108 . C133 . C188 . 123.2(5) yes
C134 . C133 . C188 . 101.0(8) yes
C138 . C133 . C188 . 43.1(6) yes
C184 . C133 . C188 . 112.7(7) yes
C33 . C34 . C35 . 129.6(12) yes
C33 . C34 . C84 . 77.1(12) yes
C35 . C34 . C84 . 93.6(21) yes
C33 . C34 . C85 . 120.4(12) yes
C35 . C34 . C85 . 16.1(14) yes
C84 . C34 . C85 . 78.1(22) yes
C33 . C34 . H341 . 115.165 no
C35 . C34 . H341 . 115.200 no
C84 . C34 . H341 . 100.952 no
C85 . C34 . H341 . 122.274 no
C34 . C35 . C36 . 109.7(11) yes
C34 . C35 . C84 . 24.2(7) yes
C36 . C35 . C84 . 109.6(9) yes
C34 . C35 . C85 . 79.4(41) yes
C36 . C35 . C85 . 82.7(23) yes
C84 . C35 . C85 . 56.3(35) yes
C34 . C35 . H351 . 125.103 no
C36 . C35 . H351 . 125.170 no
C84 . C35 . H351 . 120.063 no
C85 . C35 . H351 . 105.779 no
C34 . C35 . H851 . 121.347 no
C36 . C35 . H851 . 119.904 no
C84 . C35 . H851 . 105.288 no
C85 . C35 . H851 . 78.055 no
H351 . C35 . H851 . 27.781 no
C35 . C36 . O2 . 114.2(8) yes
C35 . C36 . C37 . 121.0(9) yes
O2 . C36 . C37 . 118.3(8) yes
C35 . C36 . C85 . 16.1(14) yes
O2 . C36 . C85 . 118.9(9) yes
C37 . C36 . C85 . 108.3(11) yes
C35 . C36 . C87 . 114.1(11) yes
O2 . C36 . C87 . 122.0(9) yes
C37 . C36 . C87 . 54.6(9) yes
C85 . C36 . C87 . 116.6(11) yes
C36 . O2 . H2 . 108.853 no
C36 . C37 . C38 . 116.2(9) yes
C36 . C37 . C87 . 63.3(7) yes
C38 . C37 . C87 . 83.1(11) yes
C36 . C37 . H371 . 121.876 no
C38 . C37 . H371 . 121.890 no
C87 . C37 . H371 . 122.569 no
C33 . C38 . C37 . 121.1(9) yes
C33 . C38 . C88 . 65.9(7) yes
C37 . C38 . C88 . 97.2(12) yes
C33 . C38 . H381 . 119.447 no
C37 . C38 . H381 . 119.439 no
C88 . C38 . H381 . 106.759 no
C33 . C84 . C34 . 76.3(12) yes
C33 . C84 . C35 . 116.2(9) yes
C34 . C84 . C35 . 62.2(16) yes
C33 . C84 . C85 . 118.8(12) yes
C34 . C84 . C85 . 75.0(23) yes
C35 . C84 . C85 . 13.4(15) yes
C33 . C84 . H341 . 97.892 no
C34 . C84 . H341 . 48.954 no
C35 . C84 . H341 . 89.558 no
C85 . C84 . H341 . 101.829 no
C33 . C84 . H841 . 120.582 no
C34 . C84 . H841 . 119.116 no
C35 . C84 . H841 . 121.492 no
C85 . C84 . H841 . 120.576 no
H341 . C84 . H841 . 70.262 no
C34 . C85 . C35 . 84.5(46) yes
C34 . C85 . C36 . 110.5(14) yes
C35 . C85 . C36 . 81.2(22) yes
C34 . C85 . C84 . 26.9(7) yes
C35 . C85 . C84 . 110.3(46) yes
C36 . C85 . C84 . 120.7(13) yes
C34 . C85 . H351 . 113.465 no
C35 . C85 . H351 . 55.047 no
C36 . C85 . H351 . 111.811 no
C84 . C85 . H351 . 122.352 no
C34 . C85 . H851 . 123.292 no
C35 . C85 . H851 . 78.876 no
C36 . C85 . H851 . 119.669 no
C84 . C85 . H851 . 119.679 no
H351 . C85 . H851 . 23.885 no
C36 . C87 . C37 . 62.1(6) yes
C36 . C87 . C88 . 121.3(10) yes
C37 . C87 . C88 . 90.7(10) yes
C36 . C87 . H871 . 119.331 no
C37 . C87 . H871 . 117.668 no
C88 . C87 . H871 . 119.338 no
C33 . C88 . C38 . 65.7(6) yes
C33 . C88 . C87 . 115.9(10) yes
C38 . C88 . C87 . 89.0(11) yes
C33 . C88 . H881 . 122.066 no
C38 . C88 . H881 . 113.947 no
C87 . C88 . H881 . 122.061 no
C133 . C134 . C135 . 121.7(9) yes
C133 . C134 . C184 . 77.2(9) yes
C135 . C134 . C184 . 87.5(16) yes
C133 . C134 . C185 . 112.3(8) yes
C135 . C134 . C185 . 29.0(8) yes
C184 . C134 . C185 . 58.6(12) yes
C133 . C134 . H1341 . 119.151 no
C135 . C134 . H1341 . 119.158 no
C184 . C134 . H1341 . 105.793 no
C185 . C134 . H1341 . 120.506 no
C134 . C135 . C136 . 120.3(10) yes
C134 . C135 . C184 . 29.8(7) yes
C136 . C135 . C184 . 106.7(9) yes
C134 . C135 . C185 . 93.5(16) yes
C136 . C135 . C185 . 75.3(10) yes
C184 . C135 . C185 . 63.9(13) yes
C134 . C135 . H1351 . 119.823 no
C136 . C135 . H1351 . 119.835 no
C184 . C135 . H1351 . 125.739 no
C185 . C135 . H1351 . 101.244 no
C135 . C136 . O102 . 121.4(7) yes
C135 . C136 . C137 . 118.2(7) yes
O102 . C136 . C137 . 120.4(6) yes
C135 . C136 . C185 . 33.2(7) yes
O102 . C136 . C185 . 117.4(6) yes
C137 . C136 . C185 . 111.4(8) yes
C135 . C136 . C187 . 102.2(9) yes
O102 . C136 . C187 . 116.6(6) yes
C137 . C136 . C187 . 48.0(8) yes
C185 . C136 . C187 . 123.7(7) yes
C136 . O102 . H102 . 108.114 no
C136 . C137 . C138 . 122.4(8) yes
C136 . C137 . C187 . 62.7(7) yes
C138 . C137 . C187 . 96.1(11) yes
C136 . C137 . C188 . 98.6(8) yes
C138 . C137 . C188 . 38.8(7) yes
C187 . C137 . C188 . 57.4(8) yes
C136 . C137 . H1371 . 118.815 no
C138 . C137 . H1371 . 118.823 no
C187 . C137 . H1371 . 111.409 no
C188 . C137 . H1371 . 130.782 no
C133 . C138 . C137 . 115.8(8) yes
C133 . C138 . C188 . 67.8(6) yes
C137 . C138 . C188 . 82.2(11) yes
C133 . C138 . H1381 . 122.122 no
C137 . C138 . H1381 . 122.114 no
C188 . C138 . H1381 . 118.866 no
C133 . C184 . C134 . 70.9(10) yes
C133 . C184 . C135 . 108.1(10) yes
C134 . C184 . C135 . 62.7(13) yes
C133 . C184 . C185 . 125.4(10) yes
C134 . C184 . C185 . 93.3(16) yes
C135 . C184 . C185 . 30.7(7) yes
C133 . C184 . H1841 . 117.298 no
C134 . C184 . H1841 . 107.279 no
C135 . C184 . H1841 . 126.821 no
C185 . C184 . H1841 . 117.280 no
C134 . C185 . C135 . 57.5(11) yes
C134 . C185 . C136 . 103.6(8) yes
C135 . C185 . C136 . 71.6(9) yes
C134 . C185 . C184 . 28.1(7) yes
C135 . C185 . C184 . 85.4(15) yes
C136 . C185 . C184 . 114.2(9) yes
C134 . C185 . H1851 . 126.491 no
C135 . C185 . H1851 . 111.325 no
C136 . C185 . H1851 . 122.906 no
C184 . C185 . H1851 . 122.923 no
C136 . C187 . C137 . 69.3(7) yes
C136 . C187 . C188 . 115.0(8) yes
C137 . C187 . C188 . 79.4(10) yes
C136 . C187 . H1871 . 122.506 no
C137 . C187 . H1871 . 120.049 no
C188 . C187 . H1871 . 122.495 no
C133 . C188 . C137 . 103.9(8) yes
C133 . C188 . C138 . 69.1(7) yes
C137 . C188 . C138 . 59.0(8) yes
C133 . C188 . C187 . 125.4(8) yes
C137 . C188 . C187 . 43.2(7) yes
C138 . C188 . C187 . 102.2(11) yes
C133 . C188 . H1881 . 117.298 no
C137 . C188 . H1881 . 122.120 no
C138 . C188 . H1881 . 99.053 no
C187 . C188 . H1881 . 117.309 no
P2 . F23 . F33 . 64.9(4) yes
P2 . F23 . F36 . 62.4(3) yes
F33 . F23 . F36 . 126.7(6) yes
P2 . F24 . F34 . 71.4(4) yes
P2 . F24 . F35 . 72.1(5) yes
F34 . F24 . F35 . 143.3(7) yes
P2 . F25 . F33 . 62.1(4) yes
P2 . F25 . F35 . 64.0(4) yes
F33 . F25 . F35 . 125.0(6) yes
P2 . F26 . F34 . 68.8(4) yes
P2 . F26 . F36 . 74.6(5) yes
F34 . F26 . F36 . 143.1(7) yes
P2 . F33 . F23 . 74.8(5) yes
P2 . F33 . F25 . 71.3(4) yes
F23 . F33 . F25 . 143.4(7) yes
P2 . F34 . F24 . 62.9(4) yes
P2 . F34 . F26 . 61.5(3) yes
F24 . F34 . F26 . 124.0(6) yes
P2 . F35 . F24 . 67.3(4) yes
P2 . F35 . F25 . 67.4(4) yes
F24 . F35 . F25 . 134.4(6) yes
P2 . F36 . F23 . 64.2(3) yes
P2 . F36 . F26 . 69.2(5) yes
F23 . F36 . F26 . 133.4(7) yes
O50 . C50 . C51 . 119.9(1) yes
O50 . C50 . C52 . 119.9(1) yes
C51 . C50 . C52 . 119.9(1) yes
O50 . C50 . C500 . 78.5(13) yes
C51 . C50 . C500 . 158.9(18) yes
C52 . C50 . C500 . 44.9(14) yes
O50 . C50 . C510 . 162.6(11) yes
C51 . C50 . C510 . 42.8(10) yes
C52 . C50 . C510 . 77.3(10) yes
C500 . C50 . C510 . 118.8(17) yes
C50 . C51 . C510 . 51.0(9) yes
C50 . C51 . H511 . 109.484 no
C510 . C51 . H511 . 58.487 no
C50 . C51 . H512 . 109.451 no
C510 . C51 . H512 . 126.789 no
H511 . C51 . H512 . 109.476 no
C50 . C51 . H513 . 109.479 no
C510 . C51 . H513 . 123.589 no
H511 . C51 . H513 . 109.489 no
H512 . C51 . H513 . 109.448 no
C50 . C51 . H5102 . 85.872 no
C510 . C51 . H5102 . 62.861 no
H511 . C51 . H5102 . 59.808 no
H512 . C51 . H5102 . 67.228 no
H513 . C51 . H5102 . 164.149 no
C50 . C51 . H5103 . 75.593 no
C510 . C51 . H5103 . 53.598 no
H511 . C51 . H5103 . 65.202 no
H512 . C51 . H5103 . 174.009 no
H513 . C51 . H5103 . 70.996 no
H5102 . C51 . H5103 . 110.629 no
C50 . C52 . C500 . 18.7(7) yes
C50 . C52 . C510 . 42.8(5) yes
C500 . C52 . C510 . 60.5(9) yes
C50 . C52 . C520 . 102.7(10) yes
C500 . C52 . C520 . 84.0(13) yes
C510 . C52 . C520 . 141.0(17) yes
C50 . C52 . H521 . 109.454 no
C500 . C52 . H521 . 126.052 no
C510 . C52 . H521 . 66.696 no
C520 . C52 . H521 . 139.326 no
C50 . C52 . H522 . 109.503 no
C500 . C52 . H522 . 93.796 no
C510 . C52 . H522 . 126.822 no
C520 . C52 . H522 . 33.901 no
H521 . C52 . H522 . 109.536 no
C50 . C52 . H523 . 109.432 no
C500 . C52 . H523 . 106.997 no
C510 . C52 . H523 . 121.938 no
C520 . C52 . H523 . 81.527 no
H521 . C52 . H523 . 109.411 no
C50 . C52 . H5201 . 146.064 no
C500 . C52 . H5201 . 130.446 no
C510 . C52 . H5201 . 141.734 no
C520 . C52 . H5201 . 53.352 no
H521 . C52 . H5201 . 86.555 no
H522 . C52 . H523 . 109.492 no
H522 . C52 . H5201 . 36.823 no
H523 . C52 . H5201 . 91.854 no
O50 . C500 . C50 . 76.9(13) yes
O50 . C500 . C52 . 155.1(15) yes
C50 . C500 . C52 . 116.3(20) yes
O50 . C500 . C510 . 119.9(1) yes
C50 . C500 . C510 . 43.0(13) yes
C52 . C500 . C510 . 76.6(11) yes
O50 . C500 . C520 . 119.9(1) yes
C50 . C500 . C520 . 161.6(15) yes
C52 . C500 . C520 . 45.2(11) yes
C510 . C500 . C520 . 119.9(1) yes
C50 . C510 . C51 . 86.2(12) yes
C50 . C510 . C52 . 59.9(9) yes
C51 . C510 . C52 . 145.9(13) yes
C50 . C510 . C500 . 18.1(6) yes
C51 . C510 . C500 . 103.8(9) yes
C52 . C510 . C500 . 42.9(6) yes
C50 . C510 . H511 . 144.002 no
C51 . C510 . H511 . 57.852 no
C52 . C510 . H511 . 156.077 no
C500 . C510 . H511 . 160.743 no
C50 . C510 . H5101 . 127.608 no
C51 . C510 . H5101 . 144.854 no
C52 . C510 . H5101 . 69.080 no
C500 . C510 . H5101 . 109.499 no
H511 . C510 . H5101 . 87.625 no
C50 . C510 . H5102 . 100.435 no
C51 . C510 . H5102 . 46.878 no
C52 . C510 . H5102 . 137.479 no
C500 . C510 . H5102 . 109.463 no
H511 . C510 . H5102 . 54.608 no
C50 . C510 . H5103 . 99.163 no
C51 . C510 . H5103 . 68.007 no
C52 . C510 . H5103 . 110.735 no
C500 . C510 . H5103 . 109.482 no
H511 . C510 . H5103 . 71.080 no
H5101 . C510 . H5102 . 109.457 no
H5101 . C510 . H5103 . 109.493 no
H5102 . C510 . H5103 . 109.433 no
C52 . C520 . C500 . 50.8(8) yes
C52 . C520 . H522 . 62.910 no
C500 . C520 . H522 . 84.401 no
C52 . C520 . H5201 . 63.303 no
C500 . C520 . H5201 . 109.439 no
H522 . C520 . H5201 . 41.684 no
C52 . C520 . H5202 . 144.272 no
C500 . C520 . H5202 . 109.463 no
H522 . C520 . H5202 . 88.197 no
H5201 . C520 . H5202 . 109.455 no
C52 . C520 . H5203 . 105.600 no
C500 . C520 . H5203 . 109.475 no
H522 . C520 . H5203 . 151.023 no
H5201 . C520 . H5203 . 109.478 no
H5202 . C520 . H5203 . 109.518 no
P1 . F1 . F11 . 64.1(4) yes
P1 . F1 . F14 . 63.9(3) yes
F11 . F1 . F14 . 116.1(7) yes
P1 . F2 . F12 . 68.2(4) yes
P1 . F2 . F13 . 69.3(5) yes
F12 . F2 . F13 . 129.5(8) yes
P1 . F3 . F13 . 62.9(3) yes
P1 . F3 . F15 . 59.2(3) yes
F13 . F3 . F15 . 105.0(6) yes
P1 . F4 . F14 . 71.8(5) yes
P1 . F4 . F16 . 66.3(4) yes
F14 . F4 . F16 . 121.4(8) yes
P1 . F5 . F12 . 62.7(3) yes
P1 . F5 . F15 . 69.7(5) yes
F12 . F5 . F15 . 125.8(8) yes
P1 . F6 . F11 . 62.7(4) yes
P1 . F6 . F16 . 69.1(4) yes
F11 . F6 . F16 . 121.9(8) yes
P1 . F11 . F1 . 70.2(4) yes
P1 . F11 . F6 . 68.2(4) yes
F1 . F11 . F6 . 122.5(8) yes
P1 . F12 . F2 . 62.8(3) yes
P1 . F12 . F5 . 60.4(3) yes
F2 . F12 . F5 . 103.5(6) yes
P1 . F13 . F2 . 68.5(4) yes
P1 . F13 . F3 . 67.8(4) yes
F2 . F13 . F3 . 127.7(8) yes
P1 . F14 . F1 . 63.6(4) yes
P1 . F14 . F4 . 66.7(4) yes
F1 . F14 . F4 . 121.3(7) yes
P1 . F15 . F3 . 64.4(4) yes
P1 . F15 . F5 . 74.0(5) yes
F3 . F15 . F5 . 126.5(9) yes
P1 . F16 . F4 . 60.4(3) yes
P1 . F16 . F6 . 66.1(4) yes
F4 . F16 . F6 . 115.4(6) yes
O101 . C130 . H1301 . 109.462 no
O101 . C130 . H1302 . 109.468 no
H1301 . C130 . H1302 . 109.477 no
O101 . C130 . H1303 . 109.465 no
H1301 . C130 . H1303 . 109.475 no
H1302 . C130 . H1303 . 109.481 no
O101 . C180 . H1801 . 109.469 no
O101 . C180 . H1802 . 109.499 no
H1801 . C180 . H1802 . 109.528 no
O101 . C180 . H1803 . 109.427 no
H1801 . C180 . H1803 . 109.434 no
H1802 . C180 . H1803 . 109.471 no
O40 . C40 . C41 . 119.9(1) yes
O40 . C40 . C42 . 119.9(1) yes
C41 . C40 . C42 . 119.8(1) yes
C40 . C41 . H411 . 109.455 no
C40 . C41 . H412 . 109.471 no
H411 . C41 . H412 . 109.480 no
C40 . C41 . H413 . 109.457 no
H411 . C41 . H413 . 109.468 no
H412 . C41 . H413 . 109.497 no
C40 . C42 . H421 . 109.482 no
C40 . C42 . H422 . 109.473 no
H421 . C42 . H422 . 109.463 no
C40 . C42 . H423 . 109.478 no
H421 . C42 . H423 . 109.475 no
H422 . C42 . H423 . 109.456 no
C51 . H511 . C510 . 63.661 no
C52 . H522 . C520 . 83.189 no
C52 . H522 . H5201 . 80.857 no
C520 . H522 . H5201 . 100.320 no
C51 . H5102 . C510 . 70.261 no
C51 . H5103 . C510 . 58.395 no
C52 . H5201 . C520 . 63.345 no
C52 . H5201 . H522 . 62.320 no
C520 . H5201 . H522 . 37.995 no
C34 . H341 . C84 . 30.094 no
C35 . H351 . C85 . 19.174 no
C35 . H351 . H851 . 76.509 no
C85 . H351 . H851 . 57.382 no
C35 . H851 . C85 . 23.069 no
C35 . H851 . H351 . 75.710 no
C85 . H851 . H351 . 98.732 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 . N4 . 2.037(3) yes
Cu1 . N5 . 1.986(3) yes
Cu1 . N9 . 2.011(3) yes
Cu1 . N10 . 2.011(3) yes
Cu2 . N1 . 2.186(3) yes
Cu2 . N2 . 1.963(3) yes
Cu2 . N3 . 2.357(3) yes
Cu2 . N6 . 2.104(3) yes
Cu2 . N7 . 1.932(3) yes
Cu2 . N8 . 2.243(3) yes
N1 . C1 . 1.342(5) yes
N1 . C5 . 1.340(5) yes
N2 . C6 . 1.337(5) yes
N2 . C10 . 1.339(5) yes
N3 . C11 . 1.327(5) yes
N3 . C15 . 1.345(5) yes
N4 . C16 . 1.353(5) yes
N4 . C20 . 1.326(5) yes
N5 . C21 . 1.339(5) yes
N5 . C25 . 1.324(5) yes
N6 . C101 . 1.339(5) yes
N6 . C105 . 1.337(5) yes
N7 . C106 . 1.345(5) yes
N7 . C110 . 1.340(5) yes
N8 . C111 . 1.341(5) yes
N8 . C115 . 1.342(5) yes
N9 . C116 . 1.342(5) yes
N9 . C120 . 1.355(5) yes
N10 . C121 . 1.329(5) yes
N10 . C125 . 1.338(5) yes
P1 . F1 . 1.573(4) yes
P1 . F2 . 1.529(4) yes
P1 . F3 . 1.600(4) yes
P1 . F4 . 1.524(4) yes
P1 . F5 . 1.561(4) yes
P1 . F6 . 1.571(5) yes
P1 . F11 . 1.504(7) yes
P1 . F12 . 1.596(6) yes
P1 . F13 . 1.537(7) yes
P1 . F14 . 1.577(7) yes
P1 . F15 . 1.523(7) yes
P1 . F16 . 1.606(6) yes
P2 . F21 . 1.533(4) yes
P2 . F22 . 1.558(4) yes
P2 . F23 . 1.596(5) yes
P2 . F24 . 1.515(6) yes
P2 . F25 . 1.606(6) yes
P2 . F26 . 1.522(6) yes
P2 . F33 . 1.498(6) yes
P2 . F34 . 1.614(6) yes
P2 . F35 . 1.563(5) yes
P2 . F36 . 1.570(6) yes
P3 . F51 . 1.581(3) yes
P3 . F52 . 1.561(3) yes
P3 . F53 . 1.577(3) yes
P3 . F54 . 1.540(3) yes
P3 . F55 . 1.555(4) yes
P3 . F56 . 1.570(4) yes
C1 . C2 . 1.357(7) yes
C1 . H11 . 0.960 no
C2 . C3 . 1.338(8) yes
C2 . H21 . 0.960 no
C3 . C4 . 1.386(7) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.379(6) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.479(5) yes
C6 . C7 . 1.392(5) yes
C7 . C8 . 1.402(6) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.384(6) yes
C8 . C26 . 1.474(5) yes
C9 . C10 . 1.365(5) yes
C9 . H91 . 0.960 no
C10 . C11 . 1.484(5) yes
C11 . C12 . 1.383(5) yes
C12 . C13 . 1.396(6) yes
C12 . H121 . 0.960 no
C13 . C14 . 1.345(6) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.392(6) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.473(6) yes
C16 . C17 . 1.378(6) yes
C17 . C18 . 1.389(6) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.375(6) yes
C18 . C33 . 1.483(6) yes
C19 . C20 . 1.371(6) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.478(6) yes
C21 . C22 . 1.406(6) yes
C22 . C23 . 1.369(7) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.364(8) yes
C23 . H231 . 0.960 no
C24 . C25 . 1.373(6) yes
C24 . H241 . 0.960 no
C25 . H251 . 0.960 no
C26 . C27 . 1.391(8) yes
C26 . C32 . 1.366(7) yes
C27 . C28 . 1.378(8) yes
C27 . H271 . 0.960 no
C28 . C29 . 1.426(9) yes
C28 . H281 . 0.960 no
C29 . O1 . 1.377(6) yes
C29 . C31 . 1.306(8) yes
O1 . C30 . 1.503(8) yes
C30 . H301 . 0.960 no
C30 . H302 . 0.960 no
C30 . H303 . 0.960 no
C31 . C32 . 1.361(7) yes
C31 . H311 . 0.960 no
C32 . H321 . 0.960 no
C33 . C34 . 1.382(9) yes
C33 . C38 . 1.392(8) yes
C33 . C84 . 1.387(9) yes
C33 . C88 . 1.395(8) yes
O50 . C50 . 1.240(9) yes
O50 . C500 . 1.247(8) yes
C101 . C102 . 1.380(7) yes
C101 . H1011 . 0.960 no
C102 . C103 . 1.376(8) yes
C102 . H1021 . 0.960 no
C103 . C104 . 1.369(7) yes
C103 . H1031 . 0.960 no
C104 . C105 . 1.384(6) yes
C104 . H1041 . 0.960 no
C105 . C106 . 1.476(6) yes
C106 . C107 . 1.374(6) yes
C107 . C108 . 1.384(6) yes
C107 . H1071 . 0.960 no
C108 . C109 . 1.397(6) yes
C108 . C133 . 1.475(6) yes
C109 . C110 . 1.368(5) yes
C109 . H1091 . 0.960 no
C110 . C111 . 1.482(5) yes
C111 . C112 . 1.377(5) yes
C112 . C113 . 1.380(6) yes
C112 . H1121 . 0.960 no
C113 . C114 . 1.378(6) yes
C113 . H1131 . 0.960 no
C114 . C115 . 1.380(5) yes
C114 . H1141 . 0.960 no
C115 . C116 . 1.494(5) yes
C116 . C117 . 1.371(5) yes
C117 . C118 . 1.399(6) yes
C117 . H1171 . 0.960 no
C118 . C119 . 1.405(6) yes
C118 . C126 . 1.469(6) yes
C119 . C120 . 1.376(6) yes
C119 . H1191 . 0.960 no
C120 . C121 . 1.482(6) yes
C121 . C122 . 1.377(5) yes
C122 . C123 . 1.396(7) yes
C122 . H1221 . 0.960 no
C123 . C124 . 1.338(7) yes
C123 . H1231 . 0.960 no
C124 . C125 . 1.388(6) yes
C124 . H1241 . 0.960 no
C125 . H1251 . 0.960 no
C126 . C127 . 1.384(7) yes
C126 . C132 . 1.416(8) yes
C127 . C128 . 1.401(9) yes
C127 . H1271 . 0.960 no
C128 . C129 . 1.427(12) yes
C128 . H1281 . 0.960 no
C129 . O101 . 1.357(7) yes
C129 . C131 . 1.318(11) yes
O101 . C130 . 1.531(9) yes
O101 . C180 . 1.46(1) yes
C131 . C132 . 1.390(8) yes
C131 . H1311 . 0.960 no
C132 . H1321 . 0.960 no
C133 . C134 . 1.366(8) yes
C133 . C138 . 1.404(8) yes
C133 . C184 . 1.410(8) yes
C133 . C188 . 1.392(7) yes
C34 . C35 . 1.380(9) yes
C34 . C84 . 0.638(15) yes
C34 . C85 . 1.36(3) yes
C34 . H341 . 0.960 no
C35 . C36 . 1.367(9) yes
C35 . C84 . 1.56(2) yes
C35 . C85 . 0.38(3) yes
C35 . H351 . 0.960 no
C35 . H851 . 0.963 no
C36 . O2 . 1.387(7) yes
C36 . C37 . 1.403(9) yes
C36 . C85 . 1.37(1) yes
C36 . C87 . 1.418(9) yes
O2 . H2 . 0.973 no
C37 . C38 . 1.410(9) yes
C37 . C87 . 1.294(19) yes
C37 . H371 . 0.960 no
C38 . C88 . 1.142(17) yes
C38 . H381 . 0.960 no
C84 . C85 . 1.380(9) yes
C84 . H341 . 1.250 no
C84 . H841 . 0.960 no
C85 . H351 . 1.127 no
C85 . H851 . 0.960 no
C87 . C88 . 1.406(9) yes
C87 . H871 . 0.960 no
C88 . H881 . 0.960 no
C134 . C135 . 1.370(9) yes
C134 . C184 . 0.766(16) yes
C134 . C185 . 1.623(17) yes
C134 . H1341 . 0.960 no
C135 . C136 . 1.367(9) yes
C135 . C184 . 1.540(19) yes
C135 . C185 . 0.788(17) yes
C135 . H1351 . 0.960 no
C136 . O102 . 1.387(6) yes
C136 . C137 . 1.425(9) yes
C136 . C185 . 1.393(8) yes
C136 . C187 . 1.354(8) yes
O102 . H102 . 0.988 no
C137 . C138 . 1.406(9) yes
C137 . C187 . 1.132(18) yes
C137 . C188 . 1.625(16) yes
C137 . H1371 . 0.960 no
C138 . C188 . 1.027(15) yes
C138 . H1381 . 0.960 no
C184 . C185 . 1.388(9) yes
C184 . H1841 . 0.960 no
C185 . H1851 . 0.960 no
C187 . C188 . 1.392(9) yes
C187 . H1871 . 0.960 no
C188 . H1881 . 0.960 no
F23 . F33 . 1.07(1) yes
F23 . F36 . 1.42(1) yes
F24 . F34 . 1.22(1) yes
F24 . F35 . 1.07(1) yes
F25 . F33 . 1.23(1) yes
F25 . F35 . 1.305(9) yes
F26 . F34 . 1.32(1) yes
F26 . F36 . 0.96(1) yes
C50 . C51 . 1.49(1) yes
C50 . C52 . 1.48(1) yes
C50 . C500 . 0.531(12) yes
C50 . C510 . 1.164(14) yes
C51 . C510 . 1.02(2) yes
C51 . H511 . 0.960 no
C51 . H512 . 0.960 no
C51 . H513 . 0.960 no
C51 . H5102 . 0.788 no
C51 . H5103 . 1.106 no
C52 . C500 . 1.167(14) yes
C52 . C510 . 1.67(2) yes
C52 . C520 . 1.07(2) yes
C52 . H521 . 0.960 no
C52 . H522 . 0.959 no
C52 . H523 . 0.961 no
C52 . H5201 . 1.069 no
C500 . C510 . 1.49(1) yes
C500 . C520 . 1.50(1) yes
C510 . H511 . 0.966 no
C510 . H5101 . 0.960 no
C510 . H5102 . 0.960 no
C510 . H5103 . 0.960 no
C520 . H522 . 0.601 no
C520 . H5201 . 0.960 no
C520 . H5202 . 0.960 no
C520 . H5203 . 0.960 no
F1 . F11 . 1.196(12) yes
F1 . F14 . 1.394(12) yes
F2 . F12 . 1.296(11) yes
F2 . F13 . 1.103(11) yes
F3 . F13 . 1.310(12) yes
F3 . F15 . 1.476(13) yes
F4 . F14 . 1.100(11) yes
F4 . F16 . 1.405(11) yes
F5 . F12 . 1.505(11) yes
F5 . F15 . 0.961(12) yes
F6 . F11 . 1.280(11) yes
F6 . F16 . 1.209(11) yes
C130 . H1301 . 0.960 no
C130 . H1302 . 0.960 no
C130 . H1303 . 0.960 no
C180 . H1801 . 0.960 no
C180 . H1802 . 0.959 no
C180 . H1803 . 0.961 no
C40 . O40 . 1.298(8) yes
C40 . C41 . 1.50(1) yes
C40 . C42 . 1.49(1) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C41 . H413 . 0.960 no
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
C42 . H423 . 0.960 no
H522 . H5201 . 0.649 no
H351 . H851 . 0.462 no
