#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/14/4121439.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_4121439
loop_
_publ_author_name
'Meng, Wenjing'
'League, Aaron B.'
'Ronson, Tanya K.'
'Clegg, Jack K.'
'Isley, 3rd, William C'
'Semrouni, David'
'Gagliardi, Laura'
'Cramer, Christopher J.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Empirical and Theoretical Insights into the Structural Features and
 Host-Guest Chemistry of M8L4 Tube Architectures.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3972
_journal_page_last               3980
_journal_paper_doi               10.1021/ja412964r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
;
C184 H136 Cu8 N24, 8(PF 6), 16(C2 H3 N), 3(C4 H10 O)
;
_chemical_formula_sum            'C228 H214 Cu8 F48 N40 O3 P8'
_chemical_formula_weight         5230.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.896(3)
_cell_length_b                   22.896(3)
_cell_length_c                   95.642(19)
_cell_measurement_reflns_used    30441
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      65.4737
_cell_measurement_theta_min      3.2944
_cell_volume                     50138(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -112
_diffrn_reflns_number            139228
_diffrn_reflns_theta_full        65.56
_diffrn_reflns_theta_max         65.56
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             21360
_exptl_crystal_size_max          0.4057
_exptl_crystal_size_mid          0.2644
_exptl_crystal_size_min          0.1885
_platon_squeeze_details
;
included as diethyl ether molecules
;
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         21476
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1901P)²+218.2419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3179
_reflns_number_gt                17771
_reflns_number_total             21476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412964r_si_001.cif
_cod_data_source_block           large
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_inl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               4121439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0433(3) 0.0588(3) 0.02104(6) 0.0681(16) Uani 1 1 d . . .
C2 C 0.0963(3) -0.0265(3) 0.02442(7) 0.0670(15) Uani 1 1 d . . .
C3 C 0.1072(4) -0.0301(3) 0.01029(7) 0.084(2) Uani 1 1 d . . .
H3 H 0.1312 -0.0606 0.0068 0.100 Uiso 1 1 calc R . .
C4 C 0.0839(5) 0.0096(4) 0.00136(8) 0.110(3) Uani 1 1 d . . .
H4 H 0.0887 0.0055 -0.0085 0.132 Uiso 1 1 calc R . .
C5 C 0.0526(4) 0.0569(4) 0.00697(7) 0.098(3) Uani 1 1 d . . .
H5 H 0.0381 0.0870 0.0011 0.118 Uiso 1 1 calc R . .
C6 C 0.1165(4) -0.0713(4) 0.03453(8) 0.089(2) Uani 1 1 d D . .
H6A H 0.1444 -0.0974 0.0299 0.133 Uiso 1 1 calc R . .
H6B H 0.0830 -0.0939 0.0379 0.133 Uiso 1 1 calc R . .
H6C H 0.1355 -0.0520 0.0425 0.133 Uiso 1 1 calc R . .
C7 C 0.0087(3) 0.1051(3) 0.02770(6) 0.0655(15) Uani 1 1 d . . .
H7 H -0.0036 0.1383 0.0225 0.079 Uiso 1 1 calc R . .
C8 C -0.0383(3) 0.1430(3) 0.04764(6) 0.0604(14) Uani 1 1 d . . .
C9 C -0.0667(2) 0.1886(3) 0.04091(6) 0.0549(13) Uani 1 1 d . . .
H9 H -0.0627 0.1937 0.0311 0.066 Uiso 1 1 calc R . .
C10 C -0.1012(3) 0.2269(3) 0.04873(6) 0.0616(14) Uani 1 1 d . . .
C11 C -0.1074(3) 0.2186(3) 0.06306(6) 0.0743(19) Uani 1 1 d . . .
H11 H -0.1301 0.2455 0.0683 0.089 Uiso 1 1 calc R . .
C12 C -0.0806(4) 0.1711(4) 0.06992(7) 0.085(2) Uani 1 1 d . . .
C13 C -0.0449(3) 0.1350(3) 0.06182(6) 0.075(2) Uani 1 1 d . . .
H13 H -0.0245 0.1039 0.0662 0.090 Uiso 1 1 calc R . .
C14 C -0.1270(3) 0.2897(3) 0.03003(6) 0.0676(16) Uani 1 1 d . . .
H14 H -0.0939 0.2766 0.0249 0.081 Uiso 1 1 calc R . .
C15 C -0.1677(3) 0.3317(3) 0.02384(6) 0.0676(16) Uani 1 1 d . . .
C16 C -0.2515(3) 0.3861(3) 0.02730(7) 0.0687(16) Uani 1 1 d . . .
C17 C -0.2491(4) 0.4061(4) 0.01361(7) 0.085(2) Uani 1 1 d . . .
H17 H -0.2783 0.4319 0.0102 0.102 Uiso 1 1 calc R . .
C18 C -0.2054(5) 0.3888(4) 0.00517(8) 0.106(3) Uani 1 1 d . . .
H18 H -0.2032 0.4026 -0.0042 0.127 Uiso 1 1 calc R . .
C19 C -0.1632(4) 0.3503(4) 0.01030(7) 0.095(3) Uani 1 1 d . . .
H19 H -0.1321 0.3373 0.0045 0.114 Uiso 1 1 calc R . .
C20 C -0.3005(3) 0.4036(4) 0.03710(8) 0.083(2) Uani 1 1 d . . .
H20A H -0.3255 0.3697 0.0389 0.125 Uiso 1 1 calc R . .
H20B H -0.3238 0.4346 0.0328 0.125 Uiso 1 1 calc R . .
H20C H -0.2840 0.4177 0.0459 0.125 Uiso 1 1 calc R . .
C21 C -0.0917(4) 0.1572(4) 0.08474(8) 0.094(3) Uani 1 1 d . . .
C22 C -0.0976(4) 0.0956(4) 0.08896(8) 0.091(2) Uani 1 1 d . . .
H22 H -0.0917 0.0657 0.0822 0.109 Uiso 1 1 calc R . .
C23 C -0.1113(4) 0.0810(4) 0.10237(8) 0.093(2) Uani 1 1 d . . .
H23 H -0.1164 0.0413 0.1050 0.111 Uiso 1 1 calc R . .
C24 C -0.1180(3) 0.1261(4) 0.11241(8) 0.081(2) Uani 1 1 d . . .
C25 C -0.1137(4) 0.1843(3) 0.10896(9) 0.097(3) Uani 1 1 d . . .
C26 C -0.1002(5) 0.1980(4) 0.09437(8) 0.102(3) Uani 1 1 d . . .
H26 H -0.0974 0.2379 0.0917 0.123 Uiso 1 1 calc R . .
C27 C -0.1315(3) 0.1108(4) 0.12685(7) 0.0770(19) Uani 1 1 d . . .
H27 H -0.1357 0.0710 0.1295 0.092 Uiso 1 1 calc R . .
C28 C -0.1380(3) 0.1534(4) 0.13638(7) 0.081(2) Uani 1 1 d . . .
C29 C -0.1314(5) 0.2135(4) 0.13216(9) 0.107(3) Uani 1 1 d . . .
H29 H -0.1369 0.2437 0.1389 0.128 Uiso 1 1 calc R . .
C30 C -0.1178(6) 0.2274(4) 0.11891(9) 0.119(4) Uani 1 1 d . . .
H30 H -0.1109 0.2670 0.1164 0.143 Uiso 1 1 calc R . .
C31 C -0.1477(3) 0.1394(3) 0.15143(6) 0.0704(17) Uani 1 1 d . . .
C32 C -0.1168(3) 0.0955(3) 0.15784(6) 0.0679(16) Uani 1 1 d . . .
H32 H -0.0906 0.0723 0.1525 0.082 Uiso 1 1 calc R . .
C33 C -0.1233(3) 0.0842(3) 0.17218(6) 0.0593(14) Uani 1 1 d . . .
C34 C -0.1610(3) 0.1183(3) 0.17989(6) 0.0580(14) Uani 1 1 d . . .
H34 H -0.1643 0.1126 0.1897 0.070 Uiso 1 1 calc R . .
C35 C -0.1950(3) 0.1619(3) 0.17325(6) 0.0597(14) Uani 1 1 d . . .
C36 C -0.1871(3) 0.1733(3) 0.15921(6) 0.0637(15) Uani 1 1 d . . .
H36 H -0.2083 0.2039 0.1548 0.076 Uiso 1 1 calc R . .
C37 C -0.0751(3) -0.0063(3) 0.17269(7) 0.0703(17) Uani 1 1 d . . .
H37 H -0.0864 -0.0121 0.1632 0.084 Uiso 1 1 calc R . .
C38 C -0.0402(3) -0.0495(3) 0.17990(7) 0.0772(18) Uani 1 1 d . . .
C39 C 0.0118(4) -0.0695(4) 0.20008(8) 0.087(2) Uani 1 1 d . . .
C40 C 0.0309(5) -0.1234(5) 0.19452(11) 0.119(4) Uani 1 1 d . . .
H40 H 0.0560 -0.1481 0.1998 0.143 Uiso 1 1 calc R . .
C41 C 0.0117(6) -0.1399(6) 0.18096(13) 0.141(5) Uani 1 1 d . . .
H41 H 0.0234 -0.1761 0.1770 0.169 Uiso 1 1 calc R . .
C42 C -0.0245(5) -0.1018(4) 0.17371(10) 0.109(3) Uani 1 1 d . . .
H42 H -0.0382 -0.1115 0.1646 0.131 Uiso 1 1 calc R . .
C43 C 0.0293(4) -0.0545(4) 0.21454(8) 0.088(2) Uani 1 1 d . . .
H43A H 0.0380 -0.0126 0.2151 0.132 Uiso 1 1 calc R . .
H43B H 0.0641 -0.0769 0.2171 0.132 Uiso 1 1 calc R . .
H43C H -0.0026 -0.0640 0.2210 0.132 Uiso 1 1 calc R . .
C44 C -0.2846(3) 0.2095(3) 0.17580(7) 0.0664(15) Uani 1 1 d . . .
H44 H -0.2933 0.1989 0.1664 0.080 Uiso 1 1 calc R . .
C45 C -0.3261(3) 0.2436(3) 0.18392(7) 0.0649(15) Uani 1 1 d . . .
C46 C -0.3450(3) 0.2881(3) 0.20516(7) 0.0733(17) Uani 1 1 d . . .
C47 C -0.4011(4) 0.3003(4) 0.20084(9) 0.085(2) Uani 1 1 d . . .
H47 H -0.4269 0.3205 0.2070 0.102 Uiso 1 1 calc R . .
C48 C -0.4201(4) 0.2840(4) 0.18795(9) 0.089(2) Uani 1 1 d . . .
H48 H -0.4588 0.2927 0.1850 0.106 Uiso 1 1 calc R . .
C49 C -0.3822(3) 0.2545(4) 0.17916(9) 0.084(2) Uani 1 1 d . . .
H49 H -0.3942 0.2422 0.1701 0.101 Uiso 1 1 calc R . .
C50 C -0.3230(4) 0.3054(4) 0.21939(7) 0.089(2) Uani 1 1 d . . .
H50A H -0.3202 0.2707 0.2253 0.133 Uiso 1 1 calc R . .
H50B H -0.3502 0.3334 0.2236 0.133 Uiso 1 1 calc R . .
H50C H -0.2844 0.3235 0.2185 0.133 Uiso 1 1 calc R . .
C51 C 0.5972(3) 0.4804(3) 0.06106(7) 0.0680(16) Uani 1 1 d . . .
C52 C 0.5494(3) 0.4691(3) 0.04006(8) 0.0729(17) Uani 1 1 d . . .
C53 C 0.5380(4) 0.4112(4) 0.04305(9) 0.085(2) Uani 1 1 d . . .
H53 H 0.5164 0.3879 0.0366 0.103 Uiso 1 1 calc R . .
C54 C 0.5583(4) 0.3871(4) 0.05553(9) 0.095(3) Uani 1 1 d . . .
H54 H 0.5518 0.3470 0.0576 0.114 Uiso 1 1 calc R . .
C55 C 0.5883(4) 0.4228(3) 0.06485(8) 0.082(2) Uani 1 1 d . . .
H55 H 0.6021 0.4081 0.0735 0.099 Uiso 1 1 calc R . .
C56 C 0.5288(3) 0.4965(4) 0.02695(8) 0.085(2) Uani 1 1 d . . .
H56A H 0.5066 0.5319 0.0292 0.127 Uiso 1 1 calc R . .
H56B H 0.5036 0.4690 0.0219 0.127 Uiso 1 1 calc R . .
H56C H 0.5624 0.5067 0.0211 0.127 Uiso 1 1 calc R . .
C57 C 0.6266(3) 0.5220(3) 0.07046(7) 0.0669(15) Uani 1 1 d . . .
H57 H 0.6403 0.5093 0.0793 0.080 Uiso 1 1 calc R . .
C58 C 0.6578(2) 0.6152(3) 0.07645(6) 0.0571(13) Uani 1 1 d . . .
C59 C 0.6903(2) 0.6624(3) 0.07137(6) 0.0552(13) Uani 1 1 d . . .
H59 H 0.6971 0.6663 0.0616 0.066 Uiso 1 1 calc R . .
C60 C 0.7124(2) 0.7029(3) 0.08045(7) 0.0593(14) Uani 1 1 d . . .
C61 C 0.7006(2) 0.7001(3) 0.09488(7) 0.0588(13) Uani 1 1 d . . .
H61 H 0.7145 0.7295 0.1011 0.071 Uiso 1 1 calc R . .
C62 C 0.6681(2) 0.6531(3) 0.09987(6) 0.0583(13) Uani 1 1 d . . .
C63 C 0.6467(2) 0.6113(3) 0.09071(6) 0.0580(13) Uani 1 1 d . . .
H63 H 0.6241 0.5797 0.0942 0.070 Uiso 1 1 calc R . .
C64 C 0.7741(3) 0.7865(3) 0.08190(8) 0.0704(17) Uani 1 1 d . . .
H64 H 0.7811 0.7784 0.0915 0.084 Uiso 1 1 calc R . .
C65 C 0.7979(3) 0.8384(3) 0.07537(9) 0.0770(19) Uani 1 1 d . . .
C66 C 0.8023(3) 0.8933(3) 0.05504(10) 0.083(2) Uani 1 1 d . . .
C67 C 0.8348(4) 0.9367(4) 0.06188(11) 0.093(2) Uani 1 1 d . . .
H67 H 0.8465 0.9709 0.0570 0.111 Uiso 1 1 calc R . .
C68 C 0.8493(4) 0.9293(4) 0.07544(14) 0.110(3) Uani 1 1 d . . .
H68 H 0.8718 0.9582 0.0801 0.132 Uiso 1 1 calc R . .
C69 C 0.8313(4) 0.8791(3) 0.08269(10) 0.090(2) Uani 1 1 d . . .
H69 H 0.8415 0.8731 0.0922 0.108 Uiso 1 1 calc R . .
C70 C 0.7877(4) 0.8971(4) 0.03956(10) 0.099(3) Uani 1 1 d . . .
H70A H 0.8090 0.8666 0.0345 0.148 Uiso 1 1 calc R . .
H70B H 0.7991 0.9355 0.0360 0.148 Uiso 1 1 calc R . .
H70C H 0.7456 0.8915 0.0382 0.148 Uiso 1 1 calc R . .
C71 C 0.6513(2) 0.6518(2) 0.11507(6) 0.0557(13) Uani 1 1 d . . .
C72 C 0.6343(2) 0.7016(3) 0.12168(6) 0.0568(13) Uani 1 1 d . . .
H72 H 0.6350 0.7377 0.1168 0.068 Uiso 1 1 calc R . .
C73 C 0.6154(3) 0.6999(2) 0.13592(6) 0.0558(13) Uani 1 1 d . . .
C74 C 0.6160(3) 0.6462(2) 0.14329(6) 0.0600(14) Uani 1 1 d . . .
C75 C 0.6335(4) 0.5954(3) 0.13605(7) 0.0739(18) Uani 1 1 d . . .
H75 H 0.6339 0.5589 0.1408 0.089 Uiso 1 1 calc R . .
C76 C 0.6498(3) 0.5979(3) 0.12239(7) 0.0728(17) Uani 1 1 d . . .
H76 H 0.6604 0.5629 0.1177 0.087 Uiso 1 1 calc R . .
C77 C 0.5952(3) 0.7506(2) 0.14303(6) 0.0632(15) Uani 1 1 d . . .
H77 H 0.5922 0.7865 0.1381 0.076 Uiso 1 1 calc R . .
C78 C 0.5803(3) 0.7484(3) 0.15667(7) 0.0651(15) Uani 1 1 d . . .
H78 H 0.5678 0.7832 0.1612 0.078 Uiso 1 1 calc R . .
C79 C 0.5826(3) 0.6962(2) 0.16439(6) 0.0602(14) Uani 1 1 d . . .
C80 C 0.6003(3) 0.6454(3) 0.15746(6) 0.0632(15) Uani 1 1 d . . .
H80 H 0.6017 0.6096 0.1625 0.076 Uiso 1 1 calc R . .
C81 C 0.5716(3) 0.6957(2) 0.17955(6) 0.0596(14) Uani 1 1 d . . .
C82 C 0.5869(3) 0.7438(2) 0.18776(6) 0.0608(14) Uani 1 1 d . . .
H82 H 0.6005 0.7785 0.1834 0.073 Uiso 1 1 calc R . .
C83 C 0.5823(3) 0.7414(3) 0.20241(6) 0.0605(14) Uani 1 1 d . . .
C84 C 0.5638(3) 0.6906(3) 0.20905(6) 0.0640(15) Uani 1 1 d . . .
H84 H 0.5618 0.6886 0.2190 0.077 Uiso 1 1 calc R . .
C85 C 0.5481(3) 0.6425(3) 0.20076(6) 0.0610(14) Uani 1 1 d . . .
C86 C 0.5522(3) 0.6451(2) 0.18644(6) 0.0618(14) Uani 1 1 d . . .
H86 H 0.5417 0.6118 0.1811 0.074 Uiso 1 1 calc R . .
C87 C 0.5868(3) 0.8005(3) 0.22249(7) 0.0725(17) Uani 1 1 d . . .
H87 H 0.5609 0.7746 0.2272 0.087 Uiso 1 1 calc R . .
C88 C 0.6109(3) 0.8513(3) 0.22956(7) 0.0764(18) Uani 1 1 d . . .
C89 C 0.6652(4) 0.9355(4) 0.22751(9) 0.091(2) Uani 1 1 d . . .
C90 C 0.6618(5) 0.9430(5) 0.24221(11) 0.115(4) Uani 1 1 d . . .
H90 H 0.6817 0.9746 0.2465 0.138 Uiso 1 1 calc R . .
C91 C 0.6309(5) 0.9062(6) 0.25003(10) 0.128(4) Uani 1 1 d . . .
H91 H 0.6267 0.9139 0.2597 0.154 Uiso 1 1 calc R . .
C92 C 0.6045(4) 0.8564(5) 0.24429(9) 0.105(3) Uani 1 1 d . . .
H92 H 0.5841 0.8285 0.2498 0.126 Uiso 1 1 calc R . .
C93 C 0.6938(4) 0.9791(4) 0.21765(10) 0.101(3) Uani 1 1 d . . .
H93A H 0.7133 0.9581 0.2100 0.151 Uiso 1 1 calc R . .
H93B H 0.7226 1.0023 0.2228 0.151 Uiso 1 1 calc R . .
H93C H 0.6639 1.0051 0.2137 0.151 Uiso 1 1 calc R . .
C94 C 0.5152(3) 0.5827(3) 0.21922(7) 0.0731(17) Uani 1 1 d . . .
H94 H 0.5161 0.6152 0.2254 0.088 Uiso 1 1 calc R . .
C95 C 0.4962(3) 0.5243(4) 0.22419(8) 0.079(2) Uani 1 1 d . . .
C96 C 0.4720(3) 0.4293(3) 0.21717(10) 0.085(2) Uani 1 1 d . . .
C97 C 0.4598(4) 0.4160(5) 0.23125(12) 0.115(4) Uani 1 1 d . . .
H97 H 0.4468 0.3779 0.2336 0.138 Uiso 1 1 calc R . .
C98 C 0.4663(4) 0.4574(5) 0.24169(11) 0.120(4) Uani 1 1 d . . .
H98 H 0.4579 0.4478 0.2511 0.144 Uiso 1 1 calc R . .
C99 C 0.4854(4) 0.5136(5) 0.23814(9) 0.102(3) Uani 1 1 d . . .
H99 H 0.4907 0.5430 0.2450 0.122 Uiso 1 1 calc R . .
C100 C 0.4647(4) 0.3876(3) 0.20559(11) 0.100(3) Uani 1 1 d . . .
H10A H 0.4946 0.3948 0.1985 0.150 Uiso 1 1 calc R . .
H10B H 0.4259 0.3925 0.2014 0.150 Uiso 1 1 calc R . .
H10C H 0.4687 0.3477 0.2091 0.150 Uiso 1 1 calc R . .
N1 N 0.0646(2) 0.0181(2) 0.02965(5) 0.0590(11) Uani 1 1 d . . .
N2 N -0.0045(2) 0.0996(2) 0.04060(5) 0.0589(11) Uani 1 1 d . . .
N3 N -0.1364(2) 0.2707(2) 0.04247(5) 0.0590(11) Uani 1 1 d . . .
N4 N -0.2105(2) 0.3502(2) 0.03245(5) 0.0585(11) Uani 1 1 d . . .
N5 N -0.0907(2) 0.0402(2) 0.17931(5) 0.0596(11) Uani 1 1 d . . .
N6 N -0.0212(2) -0.0336(3) 0.19288(6) 0.0673(13) Uani 1 1 d . . .
N7 N -0.2352(2) 0.1937(2) 0.18145(5) 0.0555(11) Uani 1 1 d . . .
N8 N -0.3070(2) 0.2603(2) 0.19672(5) 0.0614(12) Uani 1 1 d . . .
N9 N 0.5785(2) 0.5033(2) 0.04903(5) 0.0625(12) Uani 1 1 d . . .
N10 N 0.6336(2) 0.5754(2) 0.06667(5) 0.0589(11) Uani 1 1 d . . .
N11 N 0.7433(2) 0.7520(2) 0.07443(6) 0.0610(12) Uani 1 1 d . . .
N12 N 0.7848(2) 0.8455(2) 0.06173(7) 0.0714(14) Uani 1 1 d . . .
N13 N 0.6016(2) 0.7918(2) 0.20968(5) 0.0628(12) Uani 1 1 d . . .
N14 N 0.6402(3) 0.8889(2) 0.22162(6) 0.0711(14) Uani 1 1 d . . .
N15 N 0.5303(2) 0.5879(2) 0.20651(5) 0.0648(13) Uani 1 1 d . . .
N16 N 0.4906(3) 0.4831(2) 0.21383(7) 0.0722(14) Uani 1 1 d . . .
F1 F 0.3766(5) 0.1771(3) 0.01230(8) 0.188(4) Uani 1 1 d . . .
F2 F 0.4455(3) 0.1098(2) -0.01090(6) 0.1224(19) Uani 1 1 d . . .
F3 F 0.4679(3) 0.1419(4) 0.01020(7) 0.156(3) Uani 1 1 d . . .
F4 F 0.3904(2) 0.0829(3) 0.00752(6) 0.1193(19) Uani 1 1 d . . .
F5 F 0.3567(3) 0.1435(3) -0.00893(7) 0.134(2) Uani 1 1 d . . .
F6 F 0.4328(2) 0.2044(2) -0.00589(4) 0.0963(13) Uani 1 1 d . . .
F7 F 0.2851(3) 0.1326(3) 0.11081(6) 0.1206(19) Uani 1 1 d . . .
F8 F 0.3057(5) 0.0695(4) 0.09392(7) 0.190(4) Uani 1 1 d . . .
F9 F 0.3692(5) 0.0274(3) 0.10655(9) 0.183(4) Uani 1 1 d . . .
F10 F 0.3723(4) 0.1206(3) 0.10318(12) 0.195(4) Uani 1 1 d . . .
F11 F 0.3507(5) 0.0860(4) 0.12385(8) 0.185(4) Uani 1 1 d . . .
F12 F 0.2808(4) 0.0372(3) 0.11479(10) 0.174(3) Uani 1 1 d . . .
F13 F 0.8185(2) 0.1332(3) 0.03647(8) 0.148(3) Uani 1 1 d . A .
F14 F 0.8054(2) 0.0209(2) 0.01752(5) 0.1060(16) Uani 1 1 d . A .
F15 F 0.7669(4) 0.0383(5) 0.03822(10) 0.089(3) Uani 0.50 1 d PD A 1
F16 F 0.7548(5) 0.1047(7) 0.02121(14) 0.128(8) Uani 0.50 1 d PD A 1
F17 F 0.8515(5) 0.1075(4) 0.01736(10) 0.104(4) Uani 0.50 1 d PD A 1
F18 F 0.8633(4) 0.0406(5) 0.03419(13) 0.106(3) Uani 0.50 1 d PD A 1
F15A F 0.8039(5) 0.1111(6) 0.01086(13) 0.124(4) Uani 0.50 1 d PD A 2
F16A F 0.7504(5) 0.0803(8) 0.02883(16) 0.149(9) Uani 0.50 1 d PD A 2
F17A F 0.8314(6) 0.0520(7) 0.03983(10) 0.148(6) Uani 0.50 1 d PD A 2
F18A F 0.8847(4) 0.0836(5) 0.02189(10) 0.093(3) Uani 0.50 1 d PD A 2
F19 F 0.0000 0.7500 -0.01078(9) 0.191(5) Uani 1 2 d S . .
F20 F -0.0318(2) 0.6886(3) 0.00538(8) 0.134(2) Uani 1 1 d . . .
F21 F 0.0000 0.7500 0.02193(7) 0.138(3) Uani 1 2 d S . .
F22 F 0.0604(2) 0.7177(3) 0.00602(8) 0.133(2) Uani 1 1 d . . .
F23 F 0.8728(4) 0.7628(5) 0.10287(13) 0.206(3) Uani 0.50 1 d PD . .
F24 F 0.9192(4) 0.7037(6) 0.11612(12) 0.206(3) Uani 0.50 1 d PD . .
F25 F 0.9178(5) 0.6339(6) 0.09906(14) 0.206(3) Uani 0.50 1 d PD . .
F26 F 0.8702(4) 0.6982(6) 0.08559(12) 0.206(3) Uani 0.50 1 d PD . .
F28 F 0.8342(5) 0.6741(6) 0.10668(13) 0.206(3) Uani 0.50 1 d PD . .
F27 F 0.9566(5) 0.7227(7) 0.09490(14) 0.206(3) Uani 0.50 1 d PD . .
P1 P 0.41098(11) 0.14269(11) 0.00099(2) 0.0931(6) Uani 1 1 d . . .
P2 P 0.32811(15) 0.08050(11) 0.10930(3) 0.1100(8) Uani 1 1 d . . .
P3 P 0.81249(9) 0.07785(9) 0.02672(2) 0.0783(5) Uani 1 1 d . . .
P4 P 0.0000 0.7500 0.00610(2) 0.0691(6) Uani 1 2 d S . .
P5 P 0.8956(3) 0.7011(4) 0.10071(9) 0.206(3) Uani 0.50 1 d PD . .
Cu1 Cu 0.02776(4) 0.02392(4) 0.048909(8) 0.0580(2) Uani 1 1 d . . .
Cu2 Cu -0.20787(4) 0.30952(4) 0.051080(8) 0.0615(3) Uani 1 1 d . . .
Cu3 Cu 0.60301(4) 0.59092(4) 0.047364(9) 0.0619(3) Uani 1 1 d . . .
Cu4 Cu 0.73954(4) 0.77555(4) 0.054170(11) 0.0677(3) Uani 1 1 d . . .
N1A N -0.3033(7) 0.2911(7) 0.14845(14) 0.196(3) Uani 1 1 d D . .
C1A C -0.3187(8) 0.2719(8) 0.13834(16) 0.196(3) Uani 1 1 d D . .
C2A C -0.3122(8) 0.2404(8) 0.12388(14) 0.196(3) Uani 1 1 d D . .
H2A1 H -0.3456 0.2503 0.1179 0.294 Uiso 1 1 calc R . .
H2A2 H -0.3111 0.1980 0.1253 0.294 Uiso 1 1 calc R . .
H2A3 H -0.2760 0.2530 0.1194 0.294 Uiso 1 1 calc R . .
N2A N 0.7806(9) 0.7740(9) 0.11957(19) 0.128(6) Uiso 0.50 1 d PD . .
C3A C 0.7728(14) 0.7581(13) 0.1306(2) 0.163(10) Uiso 0.50 1 d PD . .
C4A C 0.7527(11) 0.7596(12) 0.14621(19) 0.135(8) Uiso 0.50 1 d PD . .
H4A1 H 0.7122 0.7459 0.1469 0.203 Uiso 0.50 1 calc PR . .
H4A2 H 0.7552 0.7997 0.1497 0.203 Uiso 0.50 1 calc PR . .
H4A3 H 0.7780 0.7342 0.1518 0.203 Uiso 0.50 1 calc PR . .
N3A N 0.2016(7) -0.0490(7) 0.09108(13) 0.196(3) Uani 1 1 d D . .
C5A C 0.1989(8) -0.0528(9) 0.07904(14) 0.196(3) Uani 1 1 d D . .
C6A C 0.2128(8) -0.0404(8) 0.06393(13) 0.196(3) Uani 1 1 d D . .
H6A1 H 0.2285 -0.0757 0.0595 0.294 Uiso 1 1 calc R . .
H6A2 H 0.2418 -0.0090 0.0634 0.294 Uiso 1 1 calc R . .
H6A3 H 0.1771 -0.0283 0.0591 0.294 Uiso 1 1 calc RD . .
N4A N 0.697(2) 0.5917(19) 0.1877(4) 0.251(17) Uiso 0.50 1 d PD B 1
C7A C 0.724(2) 0.628(2) 0.1836(4) 0.219(17) Uiso 0.50 1 d PD B 1
C8A C 0.759(3) 0.684(2) 0.1813(6) 0.35(3) Uiso 0.50 1 d PD B 1
H8A1 H 0.7319 0.7172 0.1804 0.521 Uiso 0.50 1 d PR B 1
H8A2 H 0.7805 0.6794 0.1725 0.521 Uiso 0.50 1 d PR B 1
H8A3 H 0.7869 0.6926 0.1889 0.521 Uiso 0.50 1 d PR B 1
N5A N 0.0000 -0.2500 0.20194(18) 0.167(6) Uiso 1 2 d SD . .
C9A C 0.0086(12) -0.2377(10) 0.21310(18) 0.114(6) Uiso 0.50 1 d PD . .
C10A C 0.0240(13) -0.2077(12) 0.2269(2) 0.159(10) Uiso 0.50 1 d PD . .
H10D H 0.0503 -0.1748 0.2251 0.238 Uiso 0.50 1 calc PR . .
H10E H 0.0433 -0.2358 0.2331 0.238 Uiso 0.50 1 calc PR . .
H10F H -0.0118 -0.1934 0.2314 0.238 Uiso 0.50 1 calc PR . .
N6A N 0.1647(5) -0.1439(6) 0.21344(14) 0.089(4) Uiso 0.50 1 d PD . .
C11A C 0.2062(5) -0.1276(6) 0.21786(15) 0.077(4) Uiso 0.50 1 d PD . .
C12A C 0.2601(6) -0.1027(7) 0.22519(17) 0.091(4) Uiso 0.50 1 d PD . .
H12A H 0.2557 -0.0603 0.2263 0.136 Uiso 0.50 1 calc PR . .
H12B H 0.2949 -0.1109 0.2196 0.136 Uiso 0.50 1 calc PR . .
H12C H 0.2643 -0.1208 0.2344 0.136 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C5 122.1(6) . .
N1 C1 C7 115.6(5) . .
C5 C1 C7 122.3(6) . .
N1 C2 C3 120.5(6) . .
N1 C2 C6 116.7(6) . .
C3 C2 C6 122.8(6) . .
C4 C3 C2 120.4(7) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 118.5(7) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C1 C5 C4 118.7(7) . .
C1 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 C1 118.4(6) . .
N2 C7 H7 120.8 . .
C1 C7 H7 120.8 . .
C13 C8 C9 120.5(5) . .
C13 C8 N2 115.5(5) . .
C9 C8 N2 123.9(5) . .
C8 C9 C10 119.2(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 120.0(6) . .
C11 C10 N3 117.0(5) . .
C9 C10 N3 122.6(5) . .
C10 C11 C12 121.2(6) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 117.0(6) . .
C13 C12 C21 120.4(6) . .
C11 C12 C21 122.5(6) . .
C8 C13 C12 122.0(6) . .
C8 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
N3 C14 C15 119.4(5) . .
N3 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
N4 C15 C19 122.4(6) . .
N4 C15 C14 114.9(5) . .
C19 C15 C14 122.6(6) . .
N4 C16 C17 121.4(6) . .
N4 C16 C20 116.9(6) . .
C17 C16 C20 121.7(6) . .
C18 C17 C16 119.9(7) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.3(7) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C15 C19 C18 118.5(7) . .
C15 C19 H19 120.8 . .
C18 C19 H19 120.8 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 118.1(7) . .
C26 C21 C12 122.7(9) . .
C22 C21 C12 119.1(8) . .
C23 C22 C21 120.9(8) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 118.9(8) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C25 C24 C23 122.3(7) . .
C25 C24 C27 118.3(7) . .
C23 C24 C27 119.4(7) . .
C30 C25 C24 121.7(8) . .
C30 C25 C26 121.3(7) . .
C24 C25 C26 116.9(7) . .
C21 C26 C25 122.8(8) . .
C21 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C28 C27 C24 119.5(7) . .
C28 C27 H27 120.2 . .
C24 C27 H27 120.2 . .
C27 C28 C29 119.4(7) . .
C27 C28 C31 121.1(7) . .
C29 C28 C31 119.4(7) . .
C30 C29 C28 121.0(9) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C25 119.8(9) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
C32 C31 C36 119.9(6) . .
C32 C31 C28 120.7(7) . .
C36 C31 C28 119.3(6) . .
C31 C32 C33 121.0(6) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 119.1(6) . .
C34 C33 N5 118.1(5) . .
C32 C33 N5 122.7(6) . .
C33 C34 C35 120.2(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 N7 121.9(6) . .
C36 C35 C34 119.9(6) . .
N7 C35 C34 118.1(5) . .
C35 C36 C31 119.7(6) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
N5 C37 C38 118.9(6) . .
N5 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
N6 C38 C42 122.5(7) . .
N6 C38 C37 115.3(6) . .
C42 C38 C37 122.1(7) . .
N6 C39 C40 121.8(8) . .
N6 C39 C43 120.1(7) . .
C40 C39 C43 118.0(8) . .
C39 C40 C41 118.7(9) . .
C39 C40 H40 120.6 . .
C41 C40 H40 120.6 . .
C42 C41 C40 118.2(9) . .
C42 C41 H41 120.9 . .
C40 C41 H41 120.9 . .
C38 C42 C41 119.1(9) . .
C38 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
C39 C43 H43A 109.5 . .
C39 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C39 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N7 C44 C45 119.6(6) . .
N7 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
N8 C45 C49 123.0(7) . .
N8 C45 C44 115.0(6) . .
C49 C45 C44 121.9(6) . .
N8 C46 C47 121.2(7) . .
N8 C46 C50 116.8(7) . .
C47 C46 C50 122.0(7) . .
C48 C47 C46 121.0(7) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C49 118.9(7) . .
C47 C48 H48 120.6 . .
C49 C48 H48 120.6 . .
C45 C49 C48 118.1(7) . .
C45 C49 H49 121.0 . .
C48 C49 H49 121.0 . .
C46 C50 H50A 109.5 . .
C46 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C46 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N9 C51 C55 123.6(6) . .
N9 C51 C57 114.7(6) . .
C55 C51 C57 121.6(7) . .
N9 C52 C53 121.5(7) . .
N9 C52 C56 117.1(7) . .
C53 C52 C56 121.4(7) . .
C52 C53 C54 119.6(7) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C55 C54 C53 118.7(8) . .
C55 C54 H54 120.6 . .
C53 C54 H54 120.6 . .
C51 C55 C54 117.8(8) . .
C51 C55 H55 121.1 . .
C54 C55 H55 121.1 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N10 C57 C51 120.0(6) . .
N10 C57 H57 120.0 . .
C51 C57 H57 120.0 . .
C63 C58 C59 119.2(5) . .
C63 C58 N10 122.3(5) . .
C59 C58 N10 118.4(5) . .
C60 C59 C58 120.0(6) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C61 121.4(6) . .
C59 C60 N11 117.1(6) . .
C61 C60 N11 121.3(6) . .
C62 C61 C60 118.2(6) . .
C62 C61 H61 120.9 . .
C60 C61 H61 120.9 . .
C63 C62 C61 120.4(6) . .
C63 C62 C71 120.4(5) . .
C61 C62 C71 118.9(5) . .
C62 C63 C58 120.7(6) . .
C62 C63 H63 119.6 . .
C58 C63 H63 119.6 . .
N11 C64 C65 118.3(7) . .
N11 C64 H64 120.8 . .
C65 C64 H64 120.8 . .
N12 C65 C69 121.8(7) . .
N12 C65 C64 115.6(7) . .
C69 C65 C64 122.6(8) . .
N12 C66 C67 121.2(8) . .
N12 C66 C70 116.7(7) . .
C67 C66 C70 122.0(7) . .
C68 C67 C66 119.4(8) . .
C68 C67 H67 120.3 . .
C66 C67 H67 120.3 . .
C67 C68 C69 120.3(9) . .
C67 C68 H68 119.9 . .
C69 C68 H68 119.9 . .
C65 C69 C68 117.5(9) . .
C65 C69 H69 121.3 . .
C68 C69 H69 121.3 . .
C66 C70 H70A 109.5 . .
C66 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C66 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C76 119.5(6) . .
C72 C71 C62 120.4(5) . .
C76 C71 C62 120.0(5) . .
C71 C72 C73 120.4(5) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C74 C73 C77 118.2(5) . .
C74 C73 C72 119.6(5) . .
C77 C73 C72 122.2(5) . .
C80 C74 C75 122.5(6) . .
C80 C74 C73 119.2(5) . .
C75 C74 C73 118.3(6) . .
C76 C75 C74 121.0(6) . .
C76 C75 H75 119.5 . .
C74 C75 H75 119.5 . .
C75 C76 C71 121.1(6) . .
C75 C76 H76 119.5 . .
C71 C76 H76 119.5 . .
C78 C77 C73 121.0(5) . .
C78 C77 H77 119.5 . .
C73 C77 H77 119.5 . .
C77 C78 C79 121.9(6) . .
C77 C78 H78 119.0 . .
C79 C78 H78 119.0 . .
C80 C79 C78 118.0(6) . .
C80 C79 C81 120.6(5) . .
C78 C79 C81 121.2(5) . .
C79 C80 C74 121.5(5) . .
C79 C80 H80 119.3 . .
C74 C80 H80 119.3 . .
C82 C81 C86 117.8(6) . .
C82 C81 C79 120.3(5) . .
C86 C81 C79 121.5(5) . .
C81 C82 C83 120.7(5) . .
C81 C82 H82 119.7 . .
C83 C82 H82 119.7 . .
C84 C83 C82 120.8(5) . .
C84 C83 N13 123.5(6) . .
C82 C83 N13 115.6(5) . .
C83 C84 C85 118.4(6) . .
C83 C84 H84 120.8 . .
C85 C84 H84 120.8 . .
C86 C85 C84 120.8(6) . .
C86 C85 N15 116.2(5) . .
C84 C85 N15 122.9(6) . .
C85 C86 C81 121.6(5) . .
C85 C86 H86 119.2 . .
C81 C86 H86 119.2 . .
N13 C87 C88 117.8(7) . .
N13 C87 H87 121.1 . .
C88 C87 H87 121.1 . .
N14 C88 C92 124.3(7) . .
N14 C88 C87 116.4(6) . .
C92 C88 C87 119.3(7) . .
N14 C89 C90 119.4(9) . .
N14 C89 C93 116.6(7) . .
C90 C89 C93 123.9(8) . .
C91 C90 C89 120.7(8) . .
C91 C90 H90 119.6 . .
C89 C90 H90 119.6 . .
C90 C91 C92 121.6(8) . .
C90 C91 H91 119.2 . .
C92 C91 H91 119.2 . .
C91 C92 C88 114.3(9) . .
C91 C92 H92 122.9 . .
C88 C92 H92 122.9 . .
C89 C93 H93A 109.5 . .
C89 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C89 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
N15 C94 C95 118.1(7) . .
N15 C94 H94 120.9 . .
C95 C94 H94 120.9 . .
N16 C95 C99 124.0(7) . .
N16 C95 C94 114.5(6) . .
C99 C95 C94 121.5(8) . .
N16 C96 C97 119.2(9) . .
N16 C96 C100 116.9(8) . .
C97 C96 C100 123.8(8) . .
C98 C97 C96 121.4(8) . .
C98 C97 H97 119.3 . .
C96 C97 H97 119.3 . .
C97 C98 C99 119.2(9) . .
C97 C98 H98 120.4 . .
C99 C98 H98 120.4 . .
C95 C99 C98 117.0(10) . .
C95 C99 H99 121.5 . .
C98 C99 H99 121.5 . .
C96 C100 H10A 109.5 . .
C96 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C96 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C1 N1 C2 119.7(5) . .
C1 N1 Cu1 111.3(4) . .
C2 N1 Cu1 127.5(4) . .
C7 N2 C8 121.0(5) . .
C7 N2 Cu1 111.9(4) . .
C8 N2 Cu1 127.1(4) . .
C14 N3 C10 122.4(5) . .
C14 N3 Cu2 111.2(4) . .
C10 N3 Cu2 126.5(4) . .
C16 N4 C15 118.5(5) . .
C16 N4 Cu2 129.1(4) . .
C15 N4 Cu2 111.9(4) . .
C37 N5 C33 119.6(5) . .
C37 N5 Cu2 112.2(4) . 12_666
C33 N5 Cu2 128.1(4) . 12_666
C39 N6 C38 119.6(7) . .
C39 N6 Cu2 129.4(5) . 12_666
C38 N6 Cu2 110.5(5) . 12_666
C44 N7 C35 118.6(5) . .
C44 N7 Cu1 112.9(4) . 15
C35 N7 Cu1 128.5(4) . 15
C46 N8 C45 117.9(6) . .
C46 N8 Cu1 130.5(4) . 15
C45 N8 Cu1 110.4(4) . 15
C51 N9 C52 118.8(6) . .
C51 N9 Cu3 110.9(4) . .
C52 N9 Cu3 130.2(5) . .
C57 N10 C58 118.3(6) . .
C57 N10 Cu3 112.7(4) . .
C58 N10 Cu3 129.0(4) . .
C64 N11 C60 121.9(6) . .
C64 N11 Cu4 113.3(5) . .
C60 N11 Cu4 124.7(4) . .
C66 N12 C65 119.8(7) . .
C66 N12 Cu4 129.0(6) . .
C65 N12 Cu4 111.2(4) . .
C87 N13 C83 120.7(6) . .
C87 N13 Cu3 112.3(4) . 12_766
C83 N13 Cu3 126.8(4) . 12_766
C88 N14 C89 119.6(7) . .
C88 N14 Cu3 110.7(4) . 12_766
C89 N14 Cu3 127.3(6) . 12_766
C94 N15 C85 122.0(6) . .
C94 N15 Cu4 112.4(5) . 15_565
C85 N15 Cu4 125.6(4) . 15_565
C96 N16 C95 119.2(7) . .
C96 N16 Cu4 128.3(6) . 15_565
C95 N16 Cu4 111.6(4) . 15_565
F1 P1 F5 90.8(5) . .
F1 P1 F3 92.0(6) . .
F5 P1 F3 176.7(4) . .
F1 P1 F4 90.7(4) . .
F5 P1 F4 90.7(3) . .
F3 P1 F4 90.9(3) . .
F1 P1 F2 177.8(4) . .
F5 P1 F2 88.1(4) . .
F3 P1 F2 89.0(4) . .
F4 P1 F2 91.2(3) . .
F1 P1 F6 89.8(4) . .
F5 P1 F6 89.3(3) . .
F3 P1 F6 89.0(3) . .
F4 P1 F6 179.5(4) . .
F2 P1 F6 88.3(3) . .
F10 P2 F11 94.6(7) . .
F10 P2 F7 89.7(4) . .
F11 P2 F7 94.0(4) . .
F10 P2 F9 90.2(5) . .
F11 P2 F9 90.8(5) . .
F7 P2 F9 175.2(5) . .
F10 P2 F12 176.5(6) . .
F11 P2 F12 88.9(6) . .
F7 P2 F12 91.0(5) . .
F9 P2 F12 88.9(5) . .
F10 P2 F8 87.2(6) . .
F11 P2 F8 175.5(5) . .
F7 P2 F8 90.1(4) . .
F9 P2 F8 85.1(5) . .
F12 P2 F8 89.3(6) . .
F17 P3 F16A 133.2(7) . .
F17 P3 F17A 123.0(7) . .
F16A P3 F17A 100.9(6) . .
F17 P3 F16 97.5(5) . .
F16A P3 F16 35.8(6) . .
F17A P3 F16 135.2(6) . .
F17 P3 F13 86.2(5) . .
F16A P3 F13 88.4(8) . .
F17A P3 F13 77.9(7) . .
F16 P3 F13 87.5(7) . .
F17 P3 F14 96.1(4) . .
F16A P3 F14 90.5(8) . .
F17A P3 F14 100.1(6) . .
F16 P3 F14 92.9(7) . .
F13 P3 F14 177.5(4) . .
F17 P3 F18 94.4(4) . .
F16A P3 F18 132.3(7) . .
F17A P3 F18 35.5(5) . .
F16 P3 F18 167.8(5) . .
F13 P3 F18 95.8(5) . .
F14 P3 F18 83.3(5) . .
F17 P3 F15A 46.2(5) . .
F16A P3 F15A 89.6(5) . .
F17A P3 F15A 169.2(6) . .
F16 P3 F15A 54.8(5) . .
F13 P3 F15A 100.1(6) . .
F14 P3 F15A 82.1(5) . .
F18 P3 F15A 135.5(5) . .
F17 P3 F18A 36.7(5) . .
F16A P3 F18A 170.0(7) . .
F17A P3 F18A 88.7(4) . .
F16 P3 F18A 134.2(5) . .
F13 P3 F18A 90.8(4) . .
F14 P3 F18A 90.7(4) . .
F18 P3 F18A 57.7(4) . .
F15A P3 F18A 80.7(4) . .
F17 P3 F15 177.1(5) . .
F16A P3 F15 49.4(6) . .
F17A P3 F15 55.2(6) . .
F16 P3 F15 84.9(4) . .
F13 P3 F15 95.5(5) . .
F14 P3 F15 82.1(4) . .
F18 P3 F15 83.0(4) . .
F15A P3 F15 135.5(4) . .
F18A P3 F15 140.7(4) . .
F21 P4 F22 90.3(3) . 6_464
F21 P4 F22 90.3(3) . .
F22 P4 F22 179.4(6) 6_464 .
F21 P4 F20 92.5(3) . 6_464
F22 P4 F20 89.2(3) 6_464 6_464
F22 P4 F20 90.7(3) . 6_464
F21 P4 F20 92.5(3) . .
F22 P4 F20 90.7(3) 6_464 .
F22 P4 F20 89.2(3) . .
F20 P4 F20 175.0(6) 6_464 .
F21 P4 F19 180.000(1) . .
F22 P4 F19 89.7(3) 6_464 .
F22 P4 F19 89.7(3) . .
F20 P4 F19 87.5(3) 6_464 .
F20 P4 F19 87.5(3) . .
F23 P5 F26 92.1(8) . .
F23 P5 F24 87.5(7) . .
F26 P5 F24 178.2(10) . .
F23 P5 F27 93.5(9) . .
F26 P5 F27 90.9(7) . .
F24 P5 F27 90.9(5) . .
F23 P5 F25 177.0(11) . .
F26 P5 F25 89.2(7) . .
F24 P5 F25 91.1(8) . .
F27 P5 F25 89.2(5) . .
F23 P5 F28 90.5(5) . .
F26 P5 F28 89.2(5) . .
F24 P5 F28 89.0(7) . .
F27 P5 F28 176.0(8) . .
F25 P5 F28 86.9(8) . .
N7 Cu1 N1 135.2(2) 12_666 .
N7 Cu1 N2 124.9(2) 12_666 .
N1 Cu1 N2 81.54(19) . .
N7 Cu1 N8 81.7(2) 12_666 12_666
N1 Cu1 N8 107.2(2) . 12_666
N2 Cu1 N8 132.7(2) . 12_666
N5 Cu2 N4 131.4(2) 15 .
N5 Cu2 N6 82.5(2) 15 15
N4 Cu2 N6 115.3(2) . 15
N5 Cu2 N3 123.4(2) 15 .
N4 Cu2 N3 82.42(19) . .
N6 Cu2 N3 127.9(2) 15 .
N10 Cu3 N13 131.2(2) . 15_565
N10 Cu3 N14 135.8(2) . 15_565
N13 Cu3 N14 81.1(2) 15_565 15_565
N10 Cu3 N9 81.5(2) . .
N13 Cu3 N9 117.5(2) 15_565 .
N14 Cu3 N9 112.3(2) 15_565 .
N16 Cu4 N11 135.1(2) 12_766 .
N16 Cu4 N12 117.4(2) 12_766 .
N11 Cu4 N12 81.2(2) . .
N16 Cu4 N15 82.2(2) 12_766 12_766
N11 Cu4 N15 122.08(19) . 12_766
N12 Cu4 N15 125.0(2) . 12_766
N1A C1A C2A 156.0(19) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N2A C3A C4A 159(3) . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N3A C5A C6A 158(2) . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
N4A C7A C8A 166(5) . .
C7A C8A H8A1 109.1 . .
C7A C8A H8A2 106.2 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 113.0 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C9A N5A C9A 36(2) . 6_444
N5A C9A C10A 167(2) . .
C9A C10A H10D 109.5 . .
C9A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C9A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
N6A C11A C12A 174.4(18) . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(8) .
C1 C5 1.363(9) .
C1 C7 1.469(9) .
C2 N1 1.350(8) .
C2 C3 1.377(9) .
C2 C6 1.483(10) .
C3 C4 1.357(12) .
C3 H3 0.9500 .
C4 C5 1.406(11) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 N2 1.277(7) .
C7 H7 0.9500 .
C8 C13 1.376(8) .
C8 C9 1.387(8) .
C8 N2 1.429(8) .
C9 C10 1.397(8) .
C9 H9 0.9500 .
C10 C11 1.391(8) .
C10 N3 1.419(8) .
C11 C12 1.411(10) .
C11 H11 0.9500 .
C12 C13 1.398(9) .
C12 C21 1.475(9) .
C13 H13 0.9500 .
C14 N3 1.285(8) .
C14 C15 1.465(9) .
C14 H14 0.9500 .
C15 N4 1.348(8) .
C15 C19 1.366(9) .
C16 N4 1.341(8) .
C16 C17 1.388(10) .
C16 C20 1.517(9) .
C17 C18 1.345(11) .
C17 H17 0.9500 .
C18 C19 1.397(11) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.326(12) .
C21 C22 1.473(12) .
C22 C23 1.363(10) .
C22 H22 0.9500 .
C23 C24 1.418(12) .
C23 H23 0.9500 .
C24 C25 1.377(11) .
C24 C27 1.457(10) .
C25 C30 1.374(12) .
C25 C26 1.464(11) .
C26 H26 0.9500 .
C27 C28 1.344(11) .
C27 H27 0.9500 .
C28 C29 1.442(12) .
C28 C31 1.491(9) .
C29 C30 1.345(11) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.375(10) .
C31 C36 1.404(10) .
C32 C33 1.403(8) .
C32 H32 0.9500 .
C33 C34 1.379(9) .
C33 N5 1.427(8) .
C34 C35 1.415(9) .
C34 H34 0.9500 .
C35 C36 1.379(8) .
C35 N7 1.412(8) .
C36 H36 0.9500 .
C37 N5 1.289(8) .
C37 C38 1.447(10) .
C37 H37 0.9500 .
C38 N6 1.364(8) .
C38 C42 1.384(11) .
C39 N6 1.312(10) .
C39 C40 1.414(13) .
C39 C43 1.480(10) .
C40 C41 1.421(15) .
C40 H40 0.9500 .
C41 C42 1.389(14) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 N7 1.304(8) .
C44 C45 1.455(10) .
C44 H44 0.9500 .
C45 N8 1.355(8) .
C45 C49 1.385(10) .
C46 N8 1.346(9) .
C46 C47 1.379(11) .
C46 C50 1.504(10) .
C47 C48 1.360(12) .
C47 H47 0.9500 .
C48 C49 1.385(11) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N9 1.335(9) .
C51 C55 1.382(10) .
C51 C57 1.473(9) .
C52 N9 1.338(9) .
C52 C53 1.382(11) .
C52 C56 1.479(11) .
C53 C54 1.395(12) .
C53 H53 0.9500 .
C54 C55 1.390(11) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 N10 1.285(8) .
C57 H57 0.9500 .
C58 C63 1.389(8) .
C58 C59 1.400(8) .
C58 N10 1.420(8) .
C59 C60 1.367(9) .
C59 H59 0.9500 .
C60 C61 1.408(9) .
C60 N11 1.447(8) .
C61 C62 1.393(9) .
C61 H61 0.9500 .
C62 C63 1.387(8) .
C62 C71 1.505(8) .
C63 H63 0.9500 .
C64 N11 1.277(8) .
C64 C65 1.447(10) .
C64 H64 0.9500 .
C65 N12 1.349(10) .
C65 C69 1.393(11) .
C66 N12 1.329(9) .
C66 C67 1.404(12) .
C66 C70 1.521(13) .
C67 C68 1.349(14) .
C67 H67 0.9500 .
C68 C69 1.406(12) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.360(8) .
C71 C76 1.419(9) .
C72 C73 1.429(8) .
C72 H72 0.9500 .
C73 C74 1.419(8) .
C73 C77 1.422(8) .
C74 C80 1.402(9) .
C74 C75 1.411(9) .
C75 C76 1.359(10) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.349(9) .
C77 H77 0.9500 .
C78 C79 1.406(8) .
C78 H78 0.9500 .
C79 C80 1.398(9) .
C79 C81 1.472(8) .
C80 H80 0.9500 .
C81 C82 1.397(8) .
C81 C86 1.405(8) .
C82 C83 1.406(8) .
C82 H82 0.9500 .
C83 C84 1.390(9) .
C83 N13 1.418(7) .
C84 C85 1.404(8) .
C84 H84 0.9500 .
C85 C86 1.375(9) .
C85 N15 1.425(8) .
C86 H86 0.9500 .
C87 N13 1.287(8) .
C87 C88 1.454(9) .
C87 H87 0.9500 .
C88 N14 1.331(9) .
C88 C92 1.421(11) .
C89 N14 1.335(9) .
C89 C90 1.419(12) .
C89 C93 1.522(13) .
C90 C91 1.329(15) .
C90 H90 0.9500 .
C91 C92 1.403(14) .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 N15 1.270(8) .
C94 C95 1.483(10) .
C94 H94 0.9500 .
C95 N16 1.375(10) .
C95 C99 1.379(11) .
C96 N16 1.341(9) .
C96 C97 1.409(13) .
C96 C100 1.472(13) .
C97 C98 1.384(16) .
C97 H97 0.9500 .
C98 C99 1.401(14) .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
N1 Cu1 2.030(5) .
N2 Cu1 2.044(5) .
N3 Cu2 2.037(5) .
N4 Cu2 2.012(5) .
N5 Cu2 2.008(5) 12_666
N6 Cu2 2.026(6) 12_666
N7 Cu1 2.000(5) 15
N8 Cu1 2.090(5) 15
N9 Cu3 2.089(5) .
N10 Cu3 2.007(5) .
N11 Cu4 2.013(5) .
N12 Cu4 2.039(6) .
N13 Cu3 2.037(5) 12_766
N14 Cu3 2.040(5) 12_766
N15 Cu4 2.049(5) 15_565
N16 Cu4 1.999(6) 15_565
F1 P1 1.552(7) .
F2 P1 1.577(6) .
F3 P1 1.572(7) .
F4 P1 1.576(6) .
F5 P1 1.564(7) .
F6 P1 1.637(5) .
F7 P2 1.554(6) .
F8 P2 1.578(8) .
F9 P2 1.559(8) .
F10 P2 1.487(9) .
F11 P2 1.489(8) .
F12 P2 1.559(8) .
F13 P3 1.580(5) .
F14 P3 1.581(5) .
F15 P3 1.766(9) .
F16 P3 1.549(11) .
F17 P3 1.436(9) .
F18 P3 1.611(9) .
F15A P3 1.709(10) .
F16A P3 1.437(12) .
F17A P3 1.453(11) .
F18A P3 1.722(9) .
F19 P4 1.614(9) .
F20 P4 1.585(6) .
F21 P4 1.514(7) .
F22 P4 1.568(5) .
F23 P5 1.521(13) .
F24 P5 1.571(12) .
F25 P5 1.629(14) .
F26 P5 1.561(12) .
F28 P5 1.639(15) .
F27 P5 1.58(2) .
P4 F22 1.568(5) 6_464
P4 F20 1.585(6) 6_464
Cu1 N7 2.000(5) 12_666
Cu1 N8 2.090(5) 12_666
Cu2 N5 2.008(5) 15
Cu2 N6 2.026(6) 15
Cu3 N13 2.037(5) 15_565
Cu3 N14 2.040(5) 15_565
Cu4 N16 1.999(6) 12_766
Cu4 N15 2.049(5) 12_766
N1A C1A 1.118(8) .
C1A C2A 1.567(9) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
N2A C3A 1.131(9) .
C3A C4A 1.562(9) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
N3A C5A 1.157(8) .
C5A C6A 1.507(9) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
N4A C7A 1.109(10) .
C7A C8A 1.544(9) .
C8A H8A1 0.9800 .
C8A H8A2 0.9799 .
C8A H8A3 0.9800 .
N5A C9A 1.121(8) .
N5A C9A 1.121(8) 6_444
C9A C10A 1.529(8) .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
N6A C11A 1.106(8) .
C11A C12A 1.531(8) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 C4 -3.2(13) . .
C6 C2 C3 C4 175.0(9) . .
C2 C3 C4 C5 5.1(16) . .
N1 C1 C5 C4 2.1(15) . .
C7 C1 C5 C4 -177.0(9) . .
C3 C4 C5 C1 -4.6(17) . .
N1 C1 C7 N2 -8.4(10) . .
C5 C1 C7 N2 170.8(8) . .
C13 C8 C9 C10 1.1(10) . .
N2 C8 C9 C10 176.6(6) . .
C8 C9 C10 C11 -0.9(10) . .
C8 C9 C10 N3 -173.2(6) . .
C9 C10 C11 C12 -1.6(12) . .
N3 C10 C11 C12 171.1(7) . .
C10 C11 C12 C13 3.7(13) . .
C10 C11 C12 C21 -172.8(8) . .
C9 C8 C13 C12 1.1(12) . .
N2 C8 C13 C12 -174.8(8) . .
C11 C12 C13 C8 -3.4(13) . .
C21 C12 C13 C8 173.1(8) . .
N3 C14 C15 N4 4.6(10) . .
N3 C14 C15 C19 -174.6(8) . .
N4 C16 C17 C18 0.8(13) . .
C20 C16 C17 C18 -178.9(9) . .
C16 C17 C18 C19 0.8(16) . .
N4 C15 C19 C18 -1.5(14) . .
C14 C15 C19 C18 177.6(9) . .
C17 C18 C19 C15 -0.4(16) . .
C13 C12 C21 C26 147.8(10) . .
C11 C12 C21 C26 -35.8(15) . .
C13 C12 C21 C22 -36.3(13) . .
C11 C12 C21 C22 140.1(9) . .
C26 C21 C22 C23 0.0(14) . .
C12 C21 C22 C23 -176.0(8) . .
C21 C22 C23 C24 -2.2(14) . .
C22 C23 C24 C25 3.0(14) . .
C22 C23 C24 C27 -178.7(8) . .
C23 C24 C25 C30 -177.1(10) . .
C27 C24 C25 C30 4.6(15) . .
C23 C24 C25 C26 -1.6(14) . .
C27 C24 C25 C26 -179.9(8) . .
C22 C21 C26 C25 1.4(15) . .
C12 C21 C26 C25 177.3(9) . .
C30 C25 C26 C21 174.8(11) . .
C24 C25 C26 C21 -0.6(16) . .
C25 C24 C27 C28 -1.5(12) . .
C23 C24 C27 C28 -179.9(8) . .
C24 C27 C28 C29 -0.1(12) . .
C24 C27 C28 C31 -175.7(7) . .
C27 C28 C29 C30 -1.4(16) . .
C31 C28 C29 C30 174.3(10) . .
C28 C29 C30 C25 4.4(18) . .
C24 C25 C30 C29 -6.1(18) . .
C26 C25 C30 C29 178.6(11) . .
C27 C28 C31 C32 41.7(11) . .
C29 C28 C31 C32 -133.9(9) . .
C27 C28 C31 C36 -140.9(8) . .
C29 C28 C31 C36 43.5(11) . .
C36 C31 C32 C33 -1.0(10) . .
C28 C31 C32 C33 176.4(6) . .
C31 C32 C33 C34 -0.5(10) . .
C31 C32 C33 N5 -178.1(6) . .
C32 C33 C34 C35 3.3(9) . .
N5 C33 C34 C35 -178.9(5) . .
C33 C34 C35 C36 -4.8(9) . .
C33 C34 C35 N7 176.8(5) . .
N7 C35 C36 C31 -178.3(6) . .
C34 C35 C36 C31 3.4(9) . .
C32 C31 C36 C35 -0.5(10) . .
C28 C31 C36 C35 -177.9(6) . .
N5 C37 C38 N6 -7.0(10) . .
N5 C37 C38 C42 176.5(9) . .
N6 C39 C40 C41 -2.5(17) . .
C43 C39 C40 C41 176.5(11) . .
C39 C40 C41 C42 1(2) . .
N6 C38 C42 C41 0.4(17) . .
C37 C38 C42 C41 176.6(11) . .
C40 C41 C42 C38 0(2) . .
N7 C44 C45 N8 5.2(9) . .
N7 C44 C45 C49 -170.9(6) . .
N8 C46 C47 C48 0.8(12) . .
C50 C46 C47 C48 -179.6(8) . .
C46 C47 C48 C49 0.2(13) . .
N8 C45 C49 C48 0.0(11) . .
C44 C45 C49 C48 175.8(7) . .
C47 C48 C49 C45 -0.6(12) . .
N9 C52 C53 C54 -1.5(11) . .
C56 C52 C53 C54 179.9(7) . .
C52 C53 C54 C55 1.8(12) . .
N9 C51 C55 C54 0.2(11) . .
C57 C51 C55 C54 177.7(7) . .
C53 C54 C55 C51 -1.2(12) . .
N9 C51 C57 N10 -1.5(9) . .
C55 C51 C57 N10 -179.2(6) . .
C63 C58 C59 C60 2.2(8) . .
N10 C58 C59 C60 177.4(5) . .
C58 C59 C60 C61 -3.3(8) . .
C58 C59 C60 N11 -177.3(5) . .
C59 C60 C61 C62 3.2(8) . .
N11 C60 C61 C62 176.9(5) . .
C60 C61 C62 C63 -1.9(8) . .
C60 C61 C62 C71 -175.4(5) . .
C61 C62 C63 C58 0.9(8) . .
C71 C62 C63 C58 174.2(5) . .
C59 C58 C63 C62 -1.0(8) . .
N10 C58 C63 C62 -176.0(5) . .
N11 C64 C65 N12 0.4(9) . .
N11 C64 C65 C69 179.1(7) . .
N12 C66 C67 C68 1.0(13) . .
C70 C66 C67 C68 -176.2(9) . .
C66 C67 C68 C69 -0.9(14) . .
N12 C65 C69 C68 2.1(12) . .
C64 C65 C69 C68 -176.5(8) . .
C67 C68 C69 C65 -0.6(14) . .
C63 C62 C71 C72 -133.7(6) . .
C61 C62 C71 C72 39.8(8) . .
C63 C62 C71 C76 42.7(8) . .
C61 C62 C71 C76 -143.8(6) . .
C76 C71 C72 C73 0.4(9) . .
C62 C71 C72 C73 176.8(5) . .
C71 C72 C73 C74 1.8(9) . .
C71 C72 C73 C77 -177.6(6) . .
C77 C73 C74 C80 -3.9(9) . .
C72 C73 C74 C80 176.7(6) . .
C77 C73 C74 C75 177.2(6) . .
C72 C73 C74 C75 -2.2(9) . .
C80 C74 C75 C76 -178.4(7) . .
C73 C74 C75 C76 0.5(11) . .
C74 C75 C76 C71 1.7(11) . .
C72 C71 C76 C75 -2.2(10) . .
C62 C71 C76 C75 -178.6(6) . .
C74 C73 C77 C78 3.8(9) . .
C72 C73 C77 C78 -176.8(6) . .
C73 C77 C78 C79 -1.4(10) . .
C77 C78 C79 C80 -0.9(10) . .
C77 C78 C79 C81 174.1(6) . .
C78 C79 C80 C74 0.8(10) . .
C81 C79 C80 C74 -174.3(6) . .
C75 C74 C80 C79 -179.4(7) . .
C73 C74 C80 C79 1.7(10) . .
C80 C79 C81 C82 142.8(7) . .
C78 C79 C81 C82 -32.0(9) . .
C80 C79 C81 C86 -29.4(10) . .
C78 C79 C81 C86 155.7(6) . .
C86 C81 C82 C83 -0.6(10) . .
C79 C81 C82 C83 -173.2(6) . .
C81 C82 C83 C84 1.5(10) . .
C81 C82 C83 N13 177.2(6) . .
C82 C83 C84 C85 -1.9(10) . .
N13 C83 C84 C85 -177.2(6) . .
C83 C84 C85 C86 1.5(10) . .
C83 C84 C85 N15 177.9(6) . .
C84 C85 C86 C81 -0.7(10) . .
N15 C85 C86 C81 -177.3(6) . .
C82 C81 C86 C85 0.2(10) . .
C79 C81 C86 C85 172.7(6) . .
N13 C87 C88 N14 8.7(11) . .
N13 C87 C88 C92 -168.3(8) . .
N14 C89 C90 C91 -4.3(16) . .
C93 C89 C90 C91 172.9(11) . .
C89 C90 C91 C92 5.0(19) . .
C90 C91 C92 C88 -3.5(17) . .
N14 C88 C92 C91 1.5(14) . .
C87 C88 C92 C91 178.2(9) . .
N15 C94 C95 N16 -7.2(10) . .
N15 C94 C95 C99 172.7(7) . .
N16 C96 C97 C98 0.3(12) . .
C100 C96 C97 C98 -178.6(9) . .
C96 C97 C98 C99 0.1(15) . .
N16 C95 C99 C98 -1.6(13) . .
C94 C95 C99 C98 178.5(8) . .
C97 C98 C99 C95 0.5(14) . .
C5 C1 N1 C2 0.0(11) . .
C7 C1 N1 C2 179.1(6) . .
C5 C1 N1 Cu1 -167.1(7) . .
C7 C1 N1 Cu1 12.0(8) . .
C3 C2 N1 C1 0.5(10) . .
C6 C2 N1 C1 -177.7(7) . .
C3 C2 N1 Cu1 165.3(6) . .
C6 C2 N1 Cu1 -12.9(9) . .
C1 C7 N2 C8 -179.7(6) . .
C1 C7 N2 Cu1 0.0(8) . .
C13 C8 N2 C7 -174.0(7) . .
C9 C8 N2 C7 10.3(10) . .
C13 C8 N2 Cu1 6.4(9) . .
C9 C8 N2 Cu1 -169.3(5) . .
C15 C14 N3 C10 175.4(6) . .
C15 C14 N3 Cu2 -2.8(8) . .
C11 C10 N3 C14 166.7(7) . .
C9 C10 N3 C14 -20.8(10) . .
C11 C10 N3 Cu2 -15.4(9) . .
C9 C10 N3 Cu2 157.2(5) . .
C17 C16 N4 C15 -2.6(10) . .
C20 C16 N4 C15 177.1(7) . .
C17 C16 N4 Cu2 -173.6(6) . .
C20 C16 N4 Cu2 6.1(9) . .
C19 C15 N4 C16 3.0(11) . .
C14 C15 N4 C16 -176.2(6) . .
C19 C15 N4 Cu2 175.4(7) . .
C14 C15 N4 Cu2 -3.7(8) . .
C38 C37 N5 C33 177.6(6) . .
C38 C37 N5 Cu2 1.3(8) . 12_666
C34 C33 N5 C37 151.1(6) . .
C32 C33 N5 C37 -31.3(9) . .
C34 C33 N5 Cu2 -33.3(8) . 12_666
C32 C33 N5 Cu2 144.3(5) . 12_666
C40 C39 N6 C38 3.1(13) . .
C43 C39 N6 C38 -175.8(7) . .
C40 C39 N6 Cu2 174.4(8) . 12_666
C43 C39 N6 Cu2 -4.6(12) . 12_666
C42 C38 N6 C39 -2.1(13) . .
C37 C38 N6 C39 -178.5(7) . .
C42 C38 N6 Cu2 -174.9(8) . 12_666
C37 C38 N6 Cu2 8.7(8) . 12_666
C45 C44 N7 C35 -178.4(5) . .
C45 C44 N7 Cu1 -1.0(7) . 15
C36 C35 N7 C44 36.9(8) . .
C34 C35 N7 C44 -144.7(6) . .
C36 C35 N7 Cu1 -140.1(5) . 15
C34 C35 N7 Cu1 38.3(7) . 15
C47 C46 N8 C45 -1.3(10) . .
C50 C46 N8 C45 179.1(6) . .
C47 C46 N8 Cu1 -167.4(6) . 15
C50 C46 N8 Cu1 13.0(10) . 15
C49 C45 N8 C46 0.9(10) . .
C44 C45 N8 C46 -175.1(6) . .
C49 C45 N8 Cu1 169.7(6) . 15
C44 C45 N8 Cu1 -6.3(7) . 15
C55 C51 N9 C52 0.1(10) . .
C57 C51 N9 C52 -177.5(5) . .
C55 C51 N9 Cu3 -178.7(6) . .
C57 C51 N9 Cu3 3.6(7) . .
C53 C52 N9 C51 0.5(9) . .
C56 C52 N9 C51 179.1(6) . .
C53 C52 N9 Cu3 179.1(5) . .
C56 C52 N9 Cu3 -2.2(9) . .
C51 C57 N10 C58 175.0(5) . .
C51 C57 N10 Cu3 -1.7(7) . .
C63 C58 N10 C57 -34.6(8) . .
C59 C58 N10 C57 150.4(6) . .
C63 C58 N10 Cu3 141.5(5) . .
C59 C58 N10 Cu3 -33.5(7) . .
C65 C64 N11 C60 -172.8(5) . .
C65 C64 N11 Cu4 4.2(7) . .
C59 C60 N11 C64 -167.6(6) . .
C61 C60 N11 C64 18.4(8) . .
C59 C60 N11 Cu4 15.8(7) . .
C61 C60 N11 Cu4 -158.1(4) . .
C67 C66 N12 C65 0.5(11) . .
C70 C66 N12 C65 177.8(7) . .
C67 C66 N12 Cu4 -178.1(6) . .
C70 C66 N12 Cu4 -0.7(10) . .
C69 C65 N12 C66 -2.1(11) . .
C64 C65 N12 C66 176.6(6) . .
C69 C65 N12 Cu4 176.7(6) . .
C64 C65 N12 Cu4 -4.6(7) . .
C88 C87 N13 C83 176.4(6) . .
C88 C87 N13 Cu3 1.6(8) . 12_766
C84 C83 N13 C87 -21.5(10) . .
C82 C83 N13 C87 163.0(6) . .
C84 C83 N13 Cu3 152.6(5) . 12_766
C82 C83 N13 Cu3 -23.0(8) . 12_766
C92 C88 N14 C89 -1.0(12) . .
C87 C88 N14 C89 -177.8(7) . .
C92 C88 N14 Cu3 162.9(7) . 12_766
C87 C88 N14 Cu3 -13.9(8) . 12_766
C90 C89 N14 C88 2.2(12) . .
C93 C89 N14 C88 -175.2(7) . .
C90 C89 N14 Cu3 -158.7(7) . 12_766
C93 C89 N14 Cu3 23.9(11) . 12_766
C95 C94 N15 C85 178.7(6) . .
C95 C94 N15 Cu4 -1.1(8) . 15_565
C86 C85 N15 C94 -167.7(6) . .
C84 C85 N15 C94 15.8(10) . .
C86 C85 N15 Cu4 12.1(8) . 15_565
C84 C85 N15 Cu4 -164.5(5) . 15_565
C97 C96 N16 C95 -1.2(10) . .
C100 C96 N16 C95 177.7(7) . .
C97 C96 N16 Cu4 167.1(6) . 15_565
C100 C96 N16 Cu4 -13.9(9) . 15_565
C99 C95 N16 C96 2.0(11) . .
C94 C95 N16 C96 -178.1(6) . .
C99 C95 N16 Cu4 -168.2(7) . 15_565
C94 C95 N16 Cu4 11.7(8) . 15_565
C1 N1 Cu1 N7 -141.5(5) . 12_666
C2 N1 Cu1 N7 52.6(7) . 12_666
C1 N1 Cu1 N2 -9.4(5) . .
C2 N1 Cu1 N2 -175.3(6) . .
C1 N1 Cu1 N8 122.8(5) . 12_666
C2 N1 Cu1 N8 -43.0(6) . 12_666
C7 N2 Cu1 N7 145.5(5) . 12_666
C8 N2 Cu1 N7 -34.9(6) . 12_666
C7 N2 Cu1 N1 5.0(5) . .
C8 N2 Cu1 N1 -175.3(5) . .
C7 N2 Cu1 N8 -100.6(5) . 12_666
C8 N2 Cu1 N8 79.0(6) . 12_666
C16 N4 Cu2 N5 -58.1(7) . 15
C15 N4 Cu2 N5 130.4(5) . 15
C16 N4 Cu2 N6 44.8(6) . 15
C15 N4 Cu2 N6 -126.6(5) . 15
C16 N4 Cu2 N3 173.3(6) . .
C15 N4 Cu2 N3 1.9(5) . .
C14 N3 Cu2 N5 -134.9(5) . 15
C10 N3 Cu2 N5 47.0(6) . 15
C14 N3 Cu2 N4 0.5(5) . .
C10 N3 Cu2 N4 -177.6(5) . .
C14 N3 Cu2 N6 116.8(5) . 15
C10 N3 Cu2 N6 -61.3(6) . 15
C57 N10 Cu3 N13 122.0(4) . 15_565
C58 N10 Cu3 N13 -54.2(5) . 15_565
C57 N10 Cu3 N14 -110.6(5) . 15_565
C58 N10 Cu3 N14 73.1(5) . 15_565
C57 N10 Cu3 N9 2.8(4) . .
C58 N10 Cu3 N9 -173.5(5) . .
C51 N9 Cu3 N10 -3.5(4) . .
C52 N9 Cu3 N10 177.8(5) . .
C51 N9 Cu3 N13 -135.8(4) . 15_565
C52 N9 Cu3 N13 45.4(6) . 15_565
C51 N9 Cu3 N14 132.7(4) . 15_565
C52 N9 Cu3 N14 -46.0(6) . 15_565
C64 N11 Cu4 N16 115.2(5) . 12_766
C60 N11 Cu4 N16 -67.9(5) . 12_766
C64 N11 Cu4 N12 -5.1(4) . .
C60 N11 Cu4 N12 171.7(5) . .
C64 N11 Cu4 N15 -131.2(4) . 12_766
C60 N11 Cu4 N15 45.7(5) . 12_766
C66 N12 Cu4 N16 47.2(7) . 12_766
C65 N12 Cu4 N16 -131.4(5) . 12_766
C66 N12 Cu4 N11 -176.2(6) . .
C65 N12 Cu4 N11 5.2(4) . .
C66 N12 Cu4 N15 -53.0(7) . 12_766
C65 N12 Cu4 N15 128.4(4) . 12_766
C9A N5A C9A C10A -162(17) 6_444 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.108 7 0 ' '
2 0.000 0.750 0.154 653 121 ' '
3 0.000 0.250 0.142 7 0 ' '
4 0.000 0.250 0.404 653 121 ' '
5 0.000 0.750 0.596 653 121 ' '
6 0.000 0.250 0.846 654 121 ' '
7 0.000 0.750 0.858 7 0 ' '
8 0.000 0.750 0.892 7 0 ' '
9 0.042 0.183 0.081 10 1 ' '
10 0.042 0.683 0.919 10 1 ' '
11 0.067 0.292 0.169 10 1 ' '
12 0.067 0.792 0.831 10 1 ' '
13 0.500 0.250 0.096 653 121 ' '
14 0.500 0.750 0.346 654 121 ' '
15 0.500 0.250 0.654 654 121 ' '
16 0.500 0.750 0.904 653 121 ' '
17 0.433 0.208 0.331 10 1 ' '
18 0.433 0.708 0.669 10 1 ' '
19 0.458 0.317 0.419 10 1 ' '
20 0.458 0.817 0.581 10 1 ' '
21 0.500 0.250 0.358 7 0 ' '
22 0.500 0.250 0.392 7 0 ' '
23 0.500 0.750 0.608 7 0 ' '
24 0.500 0.750 0.642 7 0 ' '
25 0.542 0.183 0.419 10 1 ' '
26 0.542 0.683 0.581 10 1 ' '
27 0.567 0.292 0.331 10 1 ' '
28 0.567 0.792 0.669 10 1 ' '
29 0.933 0.208 0.169 10 1 ' '
30 0.933 0.708 0.831 10 1 ' '
31 0.958 0.317 0.081 10 1 ' '
32 0.958 0.817 0.919 10 1 ' '
