#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330641.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_4330641
loop_
_publ_author_name
'Subhadip Neogi'
'Gregor Schnakenburg'
'Yvonne Lorenz'
'Marianne Engeser'
'Michael Schmittel'
_publ_contact_author_address
;      Institut für Organische Chemie I
       Universität Siegen
       Adolf-Reichwein-Str. 2
       D-57068 Siegen
       Germany
;
_publ_contact_author_email       schmittel@chemie.uni-siegen.de
_publ_contact_author_fax         '0049 271 740-3270'
_publ_contact_author_name        'Schmittel, Michael'
_publ_contact_author_phone       '0049 271 740-4356'
_publ_section_title
;
 Implications of Stoichiometry-Controlled Structural Changeover Between
 Heteroleptic Trigonal [Cu(phenAr2)(py)]+ and Tetragonal
 [Cu(phenAr2)(py)2]+ Motifs for Solution and Solid-State Supramolecular
 Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10832
_journal_page_last               10841
_journal_paper_doi               10.1021/ic301286w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C117 H99 Cu3 N9, 0.5(C2 H4 Cl4), C4 H10 O, 3(F6 P)'
_chemical_formula_sum            'C122 H111 Cl2 Cu3 F18 N9 O P3'
_chemical_formula_weight         2415.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 117.061(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.081(3)
_cell_length_b                   23.6440(16)
_cell_length_c                   27.5317(18)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.63
_cell_volume                     23814(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            90171
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         4.874
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         25909
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3360
_reflns_number_gt                16829
_reflns_number_total             25909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301286w_si_002_3.cif
_cod_data_source_block           Greg1518f
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.37035(14) -0.0698(2) 0.8578(2) 0.0236(10) Uani 1 1 d . . .
C2 C 0.35335(15) -0.0177(2) 0.8554(2) 0.0261(11) Uani 1 1 d . . .
H2A H 0.3430 -0.0103 0.8785 0.031 Uiso 1 1 calc R . .
C3 C 0.35214(14) 0.0225(2) 0.8182(2) 0.0228(10) Uani 1 1 d . . .
C4 C 0.36691(14) 0.0126(2) 0.7818(2) 0.0225(10) Uani 1 1 d . . .
H4A H 0.3654 0.0399 0.7565 0.027 Uiso 1 1 calc R . .
C5 C 0.38397(14) -0.0396(2) 0.7850(2) 0.0247(11) Uani 1 1 d . . .
C6 C 0.38615(14) -0.0793(2) 0.8233(2) 0.0236(10) Uani 1 1 d . . .
H6A H 0.3985 -0.1131 0.8261 0.028 Uiso 1 1 calc R . .
C7 C 0.37280(16) -0.1150(2) 0.8946(2) 0.0269(11) Uani 1 1 d . . .
C8 C 0.37643(16) -0.1547(2) 0.9229(2) 0.0302(12) Uani 1 1 d . . .
C9 C 0.38122(16) -0.2030(2) 0.9568(2) 0.0305(12) Uani 1 1 d . . .
C10 C 0.37667(18) -0.2004(2) 1.0041(2) 0.0348(13) Uani 1 1 d . . .
H10A H 0.3712 -0.1663 1.0156 0.042 Uiso 1 1 calc R . .
C11 C 0.38044(17) -0.2497(2) 1.0334(2) 0.0349(13) Uani 1 1 d . . .
H11A H 0.3770 -0.2475 1.0645 0.042 Uiso 1 1 calc R . .
C12 C 0.39347(17) -0.3027(2) 0.9743(2) 0.0320(12) Uani 1 1 d . . .
H12A H 0.3993 -0.3373 0.9642 0.038 Uiso 1 1 calc R . .
C13 C 0.39020(18) -0.2563(2) 0.9421(2) 0.0353(13) Uani 1 1 d . . .
H13A H 0.3938 -0.2597 0.9113 0.042 Uiso 1 1 calc R . .
C14 C 0.36479(18) -0.4379(2) 1.1206(2) 0.0322(13) Uani 1 1 d . . .
C15 C 0.36581(18) -0.4697(2) 1.1653(2) 0.0342(13) Uani 1 1 d . . .
C16 C 0.33212(18) -0.4896(2) 1.1625(2) 0.0361(14) Uani 1 1 d . . .
H16A H 0.3328 -0.5116 1.1909 0.043 Uiso 1 1 calc R . .
C17 C 0.29993(19) -0.4778(2) 1.1206(2) 0.0357(14) Uani 1 1 d . . .
H17A H 0.2785 -0.4906 1.1206 0.043 Uiso 1 1 calc R . .
C18 C 0.29822(19) -0.4451(3) 1.0752(2) 0.0381(14) Uani 1 1 d . . .
C19 C 0.33036(17) -0.4258(2) 1.0752(2) 0.0307(12) Uani 1 1 d . . .
C20 C 0.4000(2) -0.4809(3) 1.2093(3) 0.0440(16) Uani 1 1 d . . .
H20A H 0.4018 -0.5021 1.2389 0.053 Uiso 1 1 calc R . .
C21 C 0.4308(2) -0.4599(3) 1.2079(3) 0.0442(16) Uani 1 1 d . . .
H21A H 0.4536 -0.4665 1.2371 0.053 Uiso 1 1 calc R . .
C22 C 0.42798(18) -0.4283(3) 1.1624(3) 0.0382(14) Uani 1 1 d . . .
C23 C 0.46155(19) -0.4072(3) 1.1608(3) 0.0447(16) Uani 1 1 d . . .
C24 C 0.4843(2) -0.4448(3) 1.1506(3) 0.0544(19) Uani 1 1 d . . .
C25 C 0.5147(2) -0.4244(4) 1.1464(4) 0.068(2) Uani 1 1 d . . .
H25A H 0.5293 -0.4489 1.1384 0.082 Uiso 1 1 calc R . .
C26 C 0.5232(2) -0.3669(4) 1.1544(4) 0.074(3) Uani 1 1 d . . .
C27 C 0.5014(2) -0.3282(4) 1.1670(4) 0.066(2) Uani 1 1 d . . .
H27A H 0.5076 -0.2902 1.1735 0.080 Uiso 1 1 calc R . .
C28 C 0.47025(19) -0.3497(3) 1.1693(3) 0.0480(17) Uani 1 1 d . . .
C29 C 0.4757(2) -0.5065(3) 1.1415(4) 0.065(2) Uani 1 1 d . . .
H29A H 0.4507 -0.5114 1.1145 0.078 Uiso 1 1 calc R . .
H29B H 0.4791 -0.5238 1.1751 0.078 Uiso 1 1 calc R . .
H29C H 0.4916 -0.5241 1.1292 0.078 Uiso 1 1 calc R . .
C30 C 0.5568(3) -0.3426(6) 1.1529(7) 0.128(5) Uani 1 1 d . . .
H30A H 0.5619 -0.3634 1.1272 0.153 Uiso 1 1 calc R . .
H30B H 0.5773 -0.3455 1.1885 0.153 Uiso 1 1 calc R . .
H30C H 0.5526 -0.3036 1.1422 0.153 Uiso 1 1 calc R . .
C31 C 0.4483(2) -0.3084(3) 1.1836(3) 0.0567(19) Uani 1 1 d . . .
H31C H 0.4630 -0.2758 1.2007 0.068 Uiso 1 1 calc R . .
H31B H 0.4407 -0.3259 1.2082 0.068 Uiso 1 1 calc R . .
H31A H 0.4272 -0.2971 1.1510 0.068 Uiso 1 1 calc R . .
C32 C 0.26462(19) -0.4289(3) 1.0299(3) 0.0403(14) Uani 1 1 d . . .
H32A H 0.2424 -0.4392 1.0288 0.048 Uiso 1 1 calc R . .
C33 C 0.26522(18) -0.3980(3) 0.9880(3) 0.0406(15) Uani 1 1 d . . .
H33A H 0.2435 -0.3867 0.9586 0.049 Uiso 1 1 calc R . .
C34 C 0.29931(18) -0.3835(3) 0.9900(2) 0.0369(14) Uani 1 1 d . . .
C35 C 0.30073(17) -0.3543(3) 0.9431(2) 0.0371(14) Uani 1 1 d . . .
C36 C 0.29234(18) -0.2967(3) 0.9340(3) 0.0385(14) Uani 1 1 d . . .
C37 C 0.29469(18) -0.2703(3) 0.8900(2) 0.0436(16) Uani 1 1 d . . .
H37A H 0.2888 -0.2322 0.8834 0.052 Uiso 1 1 calc R . .
C38 C 0.30561(17) -0.2999(3) 0.8561(2) 0.0386(14) Uani 1 1 d . . .
C39 C 0.31417(18) -0.3575(3) 0.8668(2) 0.0403(15) Uani 1 1 d . . .
H39A H 0.3218 -0.3776 0.8448 0.048 Uiso 1 1 calc R . .
C40 C 0.31162(16) -0.3852(3) 0.9093(2) 0.0346(13) Uani 1 1 d . . .
C41 C 0.2809(2) -0.2629(3) 0.9702(3) 0.0495(17) Uani 1 1 d . . .
H41A H 0.2938 -0.2764 1.0070 0.059 Uiso 1 1 calc R . .
H41B H 0.2551 -0.2671 0.9577 0.059 Uiso 1 1 calc R . .
H41C H 0.2866 -0.2237 0.9689 0.059 Uiso 1 1 calc R . .
C42 C 0.3102(2) -0.2713(3) 0.8104(3) 0.0495(17) Uani 1 1 d . . .
H42A H 0.2998 -0.2340 0.8047 0.059 Uiso 1 1 calc R . .
H42B H 0.2980 -0.2930 0.7776 0.059 Uiso 1 1 calc R . .
H42C H 0.3357 -0.2687 0.8200 0.059 Uiso 1 1 calc R . .
C43 C 0.3198(2) -0.4463(3) 0.9183(3) 0.0456(16) Uani 1 1 d . . .
H43A H 0.2993 -0.4657 0.9183 0.055 Uiso 1 1 calc R . .
H43B H 0.3409 -0.4518 0.9528 0.055 Uiso 1 1 calc R . .
H43C H 0.3246 -0.4610 0.8896 0.055 Uiso 1 1 calc R . .
C44 C 0.33524(14) 0.0771(2) 0.8157(2) 0.0231(10) Uani 1 1 d . . .
C45 C 0.32145(15) 0.1230(2) 0.8125(2) 0.0291(12) Uani 1 1 d . . .
C46 C 0.30390(14) 0.1759(2) 0.8072(2) 0.0243(11) Uani 1 1 d . . .
C47 C 0.29792(15) 0.2132(2) 0.7646(2) 0.0280(11) Uani 1 1 d . . .
H47A H 0.3050 0.2033 0.7381 0.034 Uiso 1 1 calc R . .
C48 C 0.28171(15) 0.2645(2) 0.7620(2) 0.0241(11) Uani 1 1 d . . .
H48A H 0.2781 0.2886 0.7333 0.029 Uiso 1 1 calc R . .
C49 C 0.27597(16) 0.2465(2) 0.8398(2) 0.0309(12) Uani 1 1 d . . .
H49A H 0.2684 0.2574 0.8654 0.037 Uiso 1 1 calc R . .
C50 C 0.29259(16) 0.1933(2) 0.8457(2) 0.0308(12) Uani 1 1 d . . .
H50A H 0.2961 0.1700 0.8749 0.037 Uiso 1 1 calc R . .
C51 C 0.23795(15) 0.4720(2) 0.7958(2) 0.0261(11) Uani 1 1 d . . .
C52 C 0.21945(15) 0.4494(2) 0.8258(2) 0.0271(11) Uani 1 1 d . . .
C53 C 0.20507(15) 0.4859(2) 0.8505(2) 0.0275(11) Uani 1 1 d . . .
C54 C 0.20882(15) 0.5459(2) 0.8467(2) 0.0294(12) Uani 1 1 d . . .
H54A H 0.1996 0.5702 0.8641 0.035 Uiso 1 1 calc R . .
C55 C 0.22535(16) 0.5673(2) 0.8186(2) 0.0329(13) Uani 1 1 d . . .
H55A H 0.2272 0.6064 0.8163 0.040 Uiso 1 1 calc R . .
C56 C 0.24020(15) 0.5311(2) 0.7922(2) 0.0263(11) Uani 1 1 d . . .
C57 C 0.25712(15) 0.5508(2) 0.7608(2) 0.0300(12) Uani 1 1 d . . .
H57A H 0.2588 0.5894 0.7558 0.036 Uiso 1 1 calc R . .
C58 C 0.27120(16) 0.5123(2) 0.7375(2) 0.0308(12) Uani 1 1 d . . .
H58A H 0.2825 0.5249 0.7168 0.037 Uiso 1 1 calc R . .
C59 C 0.26836(15) 0.4546(2) 0.7451(2) 0.0265(11) Uani 1 1 d . . .
C60 C 0.28527(15) 0.4121(2) 0.7224(2) 0.0272(11) Uani 1 1 d . . .
C61 C 0.26296(17) 0.3861(2) 0.6717(2) 0.0300(12) Uani 1 1 d . . .
C62 C 0.28012(17) 0.3489(2) 0.6506(2) 0.0331(13) Uani 1 1 d . . .
H62A H 0.2661 0.3319 0.6171 0.040 Uiso 1 1 calc R . .
C63 C 0.31689(17) 0.3367(2) 0.6778(2) 0.0323(13) Uani 1 1 d . . .
C64 C 0.33793(16) 0.3642(2) 0.7276(2) 0.0303(12) Uani 1 1 d . . .
H64A H 0.3629 0.3568 0.7461 0.036 Uiso 1 1 calc R . .
C65 C 0.32286(16) 0.4017(2) 0.7500(2) 0.0277(11) Uani 1 1 d . . .
C66 C 0.22328(16) 0.3986(3) 0.6416(2) 0.0351(13) Uani 1 1 d . . .
H66A H 0.2194 0.4385 0.6427 0.042 Uiso 1 1 calc R . .
H66B H 0.2106 0.3788 0.6584 0.042 Uiso 1 1 calc R . .
H66C H 0.2141 0.3865 0.6044 0.042 Uiso 1 1 calc R . .
C67 C 0.3345(2) 0.2965(3) 0.6540(3) 0.0428(15) Uani 1 1 d . . .
H67A H 0.3399 0.3164 0.6280 0.051 Uiso 1 1 calc R . .
H67B H 0.3181 0.2658 0.6362 0.051 Uiso 1 1 calc R . .
H67C H 0.3568 0.2820 0.6827 0.051 Uiso 1 1 calc R . .
C68 C 0.34586(17) 0.4317(2) 0.8026(2) 0.0351(13) Uani 1 1 d . . .
H68C H 0.3708 0.4199 0.8163 0.042 Uiso 1 1 calc R . .
H68B H 0.3372 0.4227 0.8287 0.042 Uiso 1 1 calc R . .
H68A H 0.3442 0.4718 0.7964 0.042 Uiso 1 1 calc R . .
C69 C 0.18829(16) 0.4617(2) 0.8805(2) 0.0299(12) Uani 1 1 d . . .
H69A H 0.1791 0.4845 0.8988 0.036 Uiso 1 1 calc R . .
C70 C 0.18591(16) 0.4037(2) 0.8819(2) 0.0306(12) Uani 1 1 d . . .
H70A H 0.1750 0.3870 0.9013 0.037 Uiso 1 1 calc R . .
C71 C 0.20004(15) 0.3694(2) 0.8538(2) 0.0277(11) Uani 1 1 d . . .
C72 C 0.19803(16) 0.3063(2) 0.8547(2) 0.0292(12) Uani 1 1 d . . .
C73 C 0.22131(17) 0.2771(3) 0.9035(2) 0.0359(14) Uani 1 1 d . . .
C74 C 0.22042(19) 0.2177(3) 0.9014(3) 0.0403(15) Uani 1 1 d . . .
H74A H 0.2361 0.1975 0.9322 0.048 Uiso 1 1 calc R . .
C75 C 0.19715(19) 0.1883(2) 0.8555(3) 0.0383(14) Uani 1 1 d . . .
C76 C 0.17372(18) 0.2180(3) 0.8090(3) 0.0358(13) Uani 1 1 d . . .
H76A H 0.1577 0.1984 0.7780 0.043 Uiso 1 1 calc R . .
C77 C 0.17402(16) 0.2773(2) 0.8086(2) 0.0318(12) Uani 1 1 d . . .
C78 C 0.2471(2) 0.3088(3) 0.9527(3) 0.0456(16) Uani 1 1 d . . .
H78A H 0.2336 0.3282 0.9684 0.055 Uiso 1 1 calc R . .
H78B H 0.2603 0.3358 0.9425 0.055 Uiso 1 1 calc R . .
H78C H 0.2640 0.2829 0.9789 0.055 Uiso 1 1 calc R . .
C79 C 0.1973(2) 0.1234(3) 0.8552(3) 0.0545(19) Uani 1 1 d . . .
H79A H 0.1940 0.1096 0.8854 0.065 Uiso 1 1 calc R . .
H79B H 0.2203 0.1101 0.8584 0.065 Uiso 1 1 calc R . .
H79C H 0.1778 0.1099 0.8217 0.065 Uiso 1 1 calc R . .
C80 C 0.14819(19) 0.3082(2) 0.7570(3) 0.0401(15) Uani 1 1 d . . .
H80A H 0.1614 0.3368 0.7486 0.048 Uiso 1 1 calc R . .
H80B H 0.1290 0.3255 0.7625 0.048 Uiso 1 1 calc R . .
H80C H 0.1378 0.2818 0.7273 0.048 Uiso 1 1 calc R . .
C81 C 0.39762(15) -0.0536(2) 0.7470(2) 0.0268(11) Uani 1 1 d . . .
C82 C 0.40777(15) -0.0713(2) 0.7149(2) 0.0274(11) Uani 1 1 d . . .
C83 C 0.41553(15) -0.0930(2) 0.6729(2) 0.0268(11) Uani 1 1 d . . .
C84 C 0.43145(19) -0.1459(3) 0.6777(2) 0.0394(15) Uani 1 1 d . . .
H84A H 0.4401 -0.1660 0.7103 0.047 Uiso 1 1 calc R . .
C85 C 0.43434(19) -0.1683(3) 0.6332(2) 0.0382(14) Uani 1 1 d . . .
H85A H 0.4439 -0.2045 0.6361 0.046 Uiso 1 1 calc R . .
C86 C 0.40920(18) -0.0885(3) 0.5828(2) 0.0428(16) Uani 1 1 d . . .
H86A H 0.4014 -0.0687 0.5502 0.051 Uiso 1 1 calc R . .
C87 C 0.40493(17) -0.0630(3) 0.6249(3) 0.0377(14) Uani 1 1 d . . .
H87A H 0.3952 -0.0268 0.6210 0.045 Uiso 1 1 calc R . .
C88 C 0.42243(16) -0.1520(3) 0.4177(2) 0.0358(14) Uani 1 1 d . . .
C89 C 0.40433(16) -0.2054(3) 0.4144(2) 0.0328(13) Uani 1 1 d . . .
C90 C 0.38891(16) -0.2344(3) 0.3649(2) 0.0396(15) Uani 1 1 d . . .
C91 C 0.39177(19) -0.2103(3) 0.3190(2) 0.0482(18) Uani 1 1 d . . .
H91A H 0.3819 -0.2300 0.2861 0.058 Uiso 1 1 calc R . .
C92 C 0.40793(17) -0.1613(3) 0.3217(2) 0.0407(15) Uani 1 1 d . . .
H92A H 0.4090 -0.1470 0.2910 0.049 Uiso 1 1 calc R . .
C93 C 0.42371(16) -0.1305(3) 0.3712(2) 0.0375(15) Uani 1 1 d . . .
C94 C 0.44137(18) -0.0786(3) 0.3776(2) 0.0426(15) Uani 1 1 d . . .
H94A H 0.4431 -0.0621 0.3482 0.051 Uiso 1 1 calc R . .
C95 C 0.45652(19) -0.0514(3) 0.4282(2) 0.0442(16) Uani 1 1 d . . .
H95A H 0.4682 -0.0167 0.4326 0.053 Uiso 1 1 calc R . .
C96 C 0.45389(16) -0.0769(3) 0.4722(2) 0.0355(13) Uani 1 1 d . . .
C97 C 0.47020(17) -0.0519(3) 0.5287(2) 0.0372(14) Uani 1 1 d . . .
C98 C 0.45485(18) -0.0033(3) 0.5392(3) 0.0429(15) Uani 1 1 d . . .
C99 C 0.46765(19) 0.0127(3) 0.5934(2) 0.0427(15) Uani 1 1 d . . .
H99A H 0.4570 0.0438 0.6012 0.051 Uiso 1 1 calc R . .
C100 C 0.49505(19) -0.0149(3) 0.6358(3) 0.0456(16) Uani 1 1 d . . .
C101 C 0.51055(18) -0.0625(3) 0.6242(2) 0.0403(14) Uani 1 1 d . . .
H101 H 0.5291 -0.0819 0.6528 0.048 Uiso 1 1 calc R . .
C102 C 0.49889(17) -0.0812(3) 0.5715(2) 0.0375(14) Uani 1 1 d . . .
C103 C 0.4234(2) 0.0271(3) 0.4944(3) 0.058(2) Uani 1 1 d . . .
H03A H 0.4046 0.0004 0.4737 0.070 Uiso 1 1 calc R . .
H03B H 0.4317 0.0454 0.4709 0.070 Uiso 1 1 calc R . .
H03C H 0.4139 0.0548 0.5101 0.070 Uiso 1 1 calc R . .
C104 C 0.5071(2) 0.0025(4) 0.6937(2) 0.058(2) Uani 1 1 d . . .
H04A H 0.4890 0.0266 0.6957 0.069 Uiso 1 1 calc R . .
H04B H 0.5299 0.0226 0.7069 0.069 Uiso 1 1 calc R . .
H04C H 0.5103 -0.0305 0.7157 0.069 Uiso 1 1 calc R . .
C105 C 0.51660(19) -0.1324(3) 0.5602(3) 0.0458(16) Uani 1 1 d . . .
H05A H 0.5182 -0.1267 0.5268 0.055 Uiso 1 1 calc R . .
H05B H 0.5021 -0.1653 0.5568 0.055 Uiso 1 1 calc R . .
H05C H 0.5407 -0.1375 0.5897 0.055 Uiso 1 1 calc R . .
C106 C 0.3725(2) -0.2863(3) 0.3648(3) 0.0478(17) Uani 1 1 d . . .
H106 H 0.3617 -0.3074 0.3328 0.057 Uiso 1 1 calc R . .
C107 C 0.3720(2) -0.3060(3) 0.4108(3) 0.0547(19) Uani 1 1 d . A .
H107 H 0.3603 -0.3399 0.4101 0.066 Uiso 1 1 calc R . .
C108 C 0.3896(2) -0.2744(3) 0.4598(3) 0.0481(17) Uani 1 1 d . . .
C109 C 0.3978(3) -0.2913(5) 0.5211(3) 0.033(4) Uani 0.491(11) 1 d PG A 1
C110 C 0.3713(2) -0.2787(5) 0.5376(4) 0.0357(17) Uani 0.491(11) 1 d PGU A 1
C111 C 0.3760(3) -0.2958(5) 0.5887(5) 0.030(4) Uani 0.491(11) 1 d PG A 1
H111 H 0.3582 -0.2874 0.5997 0.036 Uiso 0.491(11) 1 calc PR A 1
C112 C 0.4072(3) -0.3253(4) 0.6233(4) 0.042(4) Uani 0.491(11) 1 d PG A 1
C113 C 0.4338(3) -0.3378(4) 0.6069(4) 0.041(3) Uani 0.491(11) 1 d PG A 1
H113 H 0.4547 -0.3576 0.6301 0.050 Uiso 0.491(11) 1 calc PR A 1
C114 C 0.4291(3) -0.3208(4) 0.5558(4) 0.047(4) Uani 0.491(11) 1 d PG A 1
C115 C 0.3370(5) -0.2415(7) 0.4994(7) 0.039(3) Uani 0.491(11) 1 d PU A 1
H11B H 0.3378 -0.2338 0.4658 0.059 Uiso 0.491(11) 1 calc PR A 1
H11C H 0.3374 -0.2066 0.5174 0.059 Uiso 0.491(11) 1 calc PR A 1
H11D H 0.3149 -0.2617 0.4920 0.059 Uiso 0.491(11) 1 calc PR A 1
C116 C 0.4129(5) -0.3431(9) 0.6810(8) 0.058(5) Uani 0.491(11) 1 d P A 1
H11E H 0.3920 -0.3319 0.6856 0.087 Uiso 0.491(11) 1 calc PR A 1
H11F H 0.4344 -0.3249 0.7082 0.087 Uiso 0.491(11) 1 calc PR A 1
H11G H 0.4158 -0.3833 0.6849 0.087 Uiso 0.491(11) 1 calc PR A 1
C117 C 0.4611(5) -0.3320(9) 0.5419(7) 0.071(6) Uani 0.491(11) 1 d P A 1
H11H H 0.4548 -0.3180 0.5060 0.107 Uiso 0.491(11) 1 calc PR A 1
H11I H 0.4657 -0.3719 0.5432 0.107 Uiso 0.491(11) 1 calc PR A 1
H11J H 0.4827 -0.3131 0.5680 0.107 Uiso 0.491(11) 1 calc PR A 1
C09S C 0.3866(3) -0.3008(4) 0.5047(3) 0.031(4) Uani 0.509(11) 1 d PG A 2
C10S C 0.3665(3) -0.2763(4) 0.5283(5) 0.0358(17) Uani 0.509(11) 1 d PGU A 2
C11S C 0.3692(3) -0.2973(5) 0.5772(5) 0.049(6) Uani 0.509(11) 1 d PG A 2
H11S H 0.3558 -0.2809 0.5930 0.059 Uiso 0.509(11) 1 calc PR A 2
C12S C 0.3921(3) -0.3429(5) 0.6024(3) 0.050(4) Uani 0.509(11) 1 d PG A 2
C13S C 0.4122(3) -0.3675(4) 0.5788(4) 0.047(4) Uani 0.509(11) 1 d PG A 2
H13S H 0.4275 -0.3980 0.5957 0.057 Uiso 0.509(11) 1 calc PR A 2
C14S C 0.4095(3) -0.3464(4) 0.5299(4) 0.050(4) Uani 0.509(11) 1 d PG A 2
C15S C 0.3414(5) -0.2260(7) 0.5040(7) 0.039(2) Uani 0.509(11) 1 d PU A 2
H15A H 0.3316 -0.2144 0.5280 0.058 Uiso 0.509(11) 1 calc PR A 2
H15B H 0.3218 -0.2364 0.4693 0.058 Uiso 0.509(11) 1 calc PR A 2
H15C H 0.3550 -0.1953 0.4992 0.058 Uiso 0.509(11) 1 calc PR A 2
C16S C 0.3968(5) -0.3651(7) 0.6586(7) 0.051(4) Uani 0.509(11) 1 d P A 2
H16B H 0.3821 -0.3430 0.6702 0.076 Uiso 0.509(11) 1 calc PR A 2
H16C H 0.4220 -0.3622 0.6851 0.076 Uiso 0.509(11) 1 calc PR A 2
H16D H 0.3893 -0.4040 0.6551 0.076 Uiso 0.509(11) 1 calc PR A 2
C17S C 0.4309(5) -0.3783(7) 0.5061(6) 0.064(5) Uani 0.509(11) 1 d P A 2
H17B H 0.4274 -0.3606 0.4727 0.096 Uiso 0.509(11) 1 calc PR A 2
H17C H 0.4226 -0.4167 0.4990 0.096 Uiso 0.509(11) 1 calc PR A 2
H17D H 0.4565 -0.3777 0.5316 0.096 Uiso 0.509(11) 1 calc PR A 2
C122 C 0.4965(3) -0.1663(5) 0.3216(3) 0.0882(12) Uani 1 1 d D . .
H12B H 0.5091 -0.1600 0.3001 0.132 Uiso 1 1 calc R . .
H12C H 0.4841 -0.1323 0.3227 0.132 Uiso 1 1 calc R . .
H12D H 0.4790 -0.1961 0.3055 0.132 Uiso 1 1 calc R . .
C123 C 0.5242(2) -0.1832(5) 0.3800(3) 0.0882(12) Uani 1 1 d D . .
H12E H 0.5366 -0.2167 0.3764 0.106 Uiso 1 1 calc R . .
H12F H 0.5424 -0.1534 0.3931 0.106 Uiso 1 1 calc R . .
C124 C 0.5219(3) -0.2526(3) 0.4486(4) 0.0882(12) Uani 1 1 d D . .
H12G H 0.5476 -0.2558 0.4743 0.106 Uiso 1 1 calc R . .
H12H H 0.5167 -0.2799 0.4198 0.106 Uiso 1 1 calc R . .
C125 C 0.4988(3) -0.2671(4) 0.4780(4) 0.0882(12) Uani 1 1 d D . .
H12I H 0.5056 -0.3038 0.4944 0.132 Uiso 1 1 calc R . .
H12J H 0.4734 -0.2670 0.4522 0.132 Uiso 1 1 calc R . .
H12K H 0.5031 -0.2394 0.5058 0.132 Uiso 1 1 calc R . .
C128 C 0.5387(8) -0.2788(11) 0.7073(10) 0.111(8) Uani 0.516(6) 1 d P B 1
H12L H 0.5636 -0.2908 0.7302 0.133 Uiso 0.516(6) 1 calc PR B 1
H12M H 0.5276 -0.3058 0.6777 0.133 Uiso 0.516(6) 1 calc PR B 1
C28S C 0.5369(5) -0.2789(8) 0.6508(8) 0.077(6) Uani 0.484(6) 1 d P B 2
H28A H 0.5490 -0.3085 0.6774 0.092 Uiso 0.484(6) 1 calc PR B 2
H28B H 0.5480 -0.2764 0.6264 0.092 Uiso 0.484(6) 1 calc PR B 2
N1 N 0.38878(13) -0.30103(19) 1.01964(18) 0.0303(10) Uani 1 1 d . . .
N2 N 0.39608(14) -0.4171(2) 1.12059(19) 0.0326(11) Uani 1 1 d . . .
N3 N 0.33064(14) -0.3961(2) 1.03271(19) 0.0319(11) Uani 1 1 d . . .
N4 N 0.27048(12) 0.28229(17) 0.79912(18) 0.0252(9) Uani 1 1 d . . .
N5 N 0.25190(12) 0.43451(17) 0.77280(17) 0.0249(9) Uani 1 1 d . . .
N6 N 0.21723(12) 0.39238(18) 0.82725(17) 0.0242(9) Uani 1 1 d . . .
N7 N 0.42405(13) -0.1401(2) 0.58630(19) 0.0320(11) Uani 1 1 d . A .
N8 N 0.43695(14) -0.1258(2) 0.46730(18) 0.0344(11) Uani 1 1 d . A .
N9 N 0.40446(14) -0.2253(2) 0.4612(2) 0.0357(11) Uani 1 1 d . A .
F1 F 0.3979(2) -0.1893(4) 1.1673(4) 0.145(3) Uani 1 1 d U . .
F2 F 0.35889(14) -0.1433(2) 1.18628(18) 0.0657(13) Uani 1 1 d . . .
F3 F 0.41619(19) -0.1080(3) 1.2069(3) 0.111(2) Uani 1 1 d U . .
F4 F 0.36575(17) -0.0683(3) 1.1409(3) 0.0972(18) Uani 1 1 d U . .
F5 F 0.40257(18) -0.1155(3) 1.1202(3) 0.1009(19) Uani 1 1 d . . .
F6 F 0.3486(2) -0.1507(4) 1.1019(4) 0.140(3) Uani 1 1 d U . .
F7 F 0.21463(15) 0.5524(2) 0.60740(18) 0.0754(14) Uani 1 1 d . . .
F8 F 0.15885(12) 0.5858(2) 0.55191(17) 0.0684(13) Uani 1 1 d . . .
F9 F 0.20798(12) 0.62342(16) 0.54988(18) 0.0553(10) Uani 1 1 d . . .
F10 F 0.16865(11) 0.5689(2) 0.47931(15) 0.0644(13) Uani 1 1 d . . .
F11 F 0.22505(14) 0.5381(2) 0.5345(2) 0.0792(15) Uani 1 1 d . . .
F12 F 0.1753(2) 0.4993(2) 0.5389(3) 0.120(3) Uani 1 1 d . . .
F13 F 0.08457(18) 0.8956(2) 0.2149(2) 0.0852(16) Uani 1 1 d . . .
F14 F 0.13722(16) 0.9151(3) 0.2102(2) 0.0945(18) Uani 1 1 d . . .
F15 F 0.08578(14) 0.9657(2) 0.1625(2) 0.0716(13) Uani 1 1 d . . .
F16 F 0.1065(2) 0.9030(4) 0.1201(3) 0.140(3) Uani 1 1 d . . .
F17 F 0.05545(16) 0.8856(3) 0.1248(3) 0.099(2) Uani 1 1 d . . .
F18 F 0.10654(18) 0.8346(3) 0.1763(3) 0.117(3) Uani 1 1 d . . .
P1 P 0.38152(6) -0.12903(8) 1.15409(8) 0.0465(4) Uani 1 1 d . . .
P2 P 0.19156(5) 0.56188(7) 0.54291(7) 0.0399(4) Uani 1 1 d . . .
P3 P 0.09566(7) 0.90003(10) 0.16825(8) 0.0648(6) Uani 1 1 d . . .
Cl5 Cl 0.53909(10) -0.21580(12) 0.68185(14) 0.1046(10) Uani 1 1 d . . .
Cl6 Cl 0.51432(14) -0.2788(2) 0.7459(2) 0.0857(18) Uani 0.516(6) 1 d P . 1
Cl6S Cl 0.48953(13) -0.2913(3) 0.6144(3) 0.100(2) Uani 0.484(6) 1 d P B 2
O O 0.51482(19) -0.1952(3) 0.4250(3) 0.0882(12) Uani 1 1 d D . .
Cu1 Cu 0.38450(2) -0.36770(3) 1.05609(3) 0.0402(2) Uani 1 1 d . . .
Cu2 Cu 0.248255(19) 0.35410(3) 0.79533(3) 0.02649(19) Uani 1 1 d . . .
Cu3 Cu 0.42417(2) -0.16966(4) 0.52193(3) 0.0382(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
C6 C1 C2 119.1(5) .
C6 C1 C7 117.0(5) .
C2 C1 C7 123.9(5) .
C3 C2 C1 119.3(5) .
C3 C2 H2A 120.4 .
C1 C2 H2A 120.4 .
C2 C3 C4 122.1(5) .
C2 C3 C44 120.1(5) .
C4 C3 C44 117.8(4) .
C5 C4 C3 117.9(4) .
C5 C4 H4A 121.1 .
C3 C4 H4A 121.1 .
C6 C5 C4 120.1(5) .
C6 C5 C81 119.3(5) .
C4 C5 C81 120.6(5) .
C5 C6 C1 121.5(5) .
C5 C6 H6A 119.3 .
C1 C6 H6A 119.3 .
C8 C7 C1 174.2(6) .
C7 C8 C9 179.1(7) .
C10 C9 C13 117.8(5) .
C10 C9 C8 122.4(5) .
C13 C9 C8 119.8(5) .
C11 C10 C9 118.6(5) .
C11 C10 H10A 120.7 .
C9 C10 H10A 120.7 .
N1 C11 C10 124.3(5) .
N1 C11 H11A 117.8 .
C10 C11 H11A 117.8 .
N1 C12 C13 124.0(5) .
N1 C12 H12A 118.0 .
C13 C12 H12A 118.0 .
C12 C13 C9 118.9(5) .
C12 C13 H13A 120.5 .
C9 C13 H13A 120.5 .
N2 C14 C15 121.9(6) .
N2 C14 C19 118.7(5) .
C15 C14 C19 119.3(5) .
C20 C15 C14 118.0(6) .
C20 C15 C16 123.3(5) .
C14 C15 C16 118.6(6) .
C17 C16 C15 122.3(5) .
C17 C16 H16A 118.9 .
C15 C16 H16A 118.9 .
C16 C17 C18 120.0(6) .
C16 C17 H17A 120.0 .
C18 C17 H17A 120.0 .
C19 C18 C32 116.8(5) .
C19 C18 C17 120.1(6) .
C32 C18 C17 123.1(6) .
N3 C19 C18 122.9(6) .
N3 C19 C14 117.5(5) .
C18 C19 C14 119.6(5) .
C21 C20 C15 118.7(5) .
C21 C20 H20A 120.6 .
C15 C20 H20A 120.6 .
C20 C21 C22 120.6(6) .
C20 C21 H21A 119.7 .
C22 C21 H21A 119.7 .
N2 C22 C21 121.7(6) .
N2 C22 C23 118.3(5) .
C21 C22 C23 120.0(6) .
C28 C23 C24 120.3(6) .
C28 C23 C22 119.5(6) .
C24 C23 C22 120.2(6) .
C25 C24 C23 120.0(8) .
C25 C24 C29 118.5(8) .
C23 C24 C29 121.4(7) .
C24 C25 C26 119.6(8) .
C24 C25 H25A 120.2 .
C26 C25 H25A 120.2 .
C25 C26 C27 121.5(8) .
C25 C26 C30 122.1(10) .
C27 C26 C30 116.4(10) .
C28 C27 C26 117.6(8) .
C28 C27 H27A 121.2 .
C26 C27 H27A 121.2 .
C23 C28 C27 120.9(7) .
C23 C28 C31 122.6(6) .
C27 C28 C31 116.4(7) .
C24 C29 H29A 109.5 .
C24 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C24 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C26 C30 H30A 109.5 .
C26 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C26 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C28 C31 H31C 109.5 .
C28 C31 H31B 109.5 .
H31C C31 H31B 109.5 .
C28 C31 H31A 109.5 .
H31C C31 H31A 109.5 .
H31B C31 H31A 109.5 .
C33 C32 C18 119.7(6) .
C33 C32 H32A 120.1 .
C18 C32 H32A 120.1 .
C32 C33 C34 119.3(6) .
C32 C33 H33A 120.3 .
C34 C33 H33A 120.3 .
N3 C34 C33 121.6(5) .
N3 C34 C35 118.0(5) .
C33 C34 C35 120.4(6) .
C36 C35 C40 121.0(5) .
C36 C35 C34 120.1(5) .
C40 C35 C34 118.9(6) .
C35 C36 C37 118.5(6) .
C35 C36 C41 121.5(5) .
C37 C36 C41 119.9(6) .
C38 C37 C36 121.7(6) .
C38 C37 H37A 119.2 .
C36 C37 H37A 119.2 .
C37 C38 C39 118.1(5) .
C37 C38 C42 122.2(6) .
C39 C38 C42 119.6(6) .
C40 C39 C38 121.9(6) .
C40 C39 H39A 119.0 .
C38 C39 H39A 119.0 .
C39 C40 C35 118.8(6) .
C39 C40 C43 120.3(6) .
C35 C40 C43 120.9(5) .
C36 C41 H41A 109.5 .
C36 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C36 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C38 C42 H42A 109.5 .
C38 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C38 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C40 C43 H43A 109.5 .
C40 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C40 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C45 C44 C3 178.2(5) .
C44 C45 C46 177.6(7) .
C47 C46 C50 117.2(5) .
C47 C46 C45 122.1(5) .
C50 C46 C45 120.7(5) .
C48 C47 C46 120.0(5) .
C48 C47 H47A 120.0 .
C46 C47 H47A 120.0 .
N4 C48 C47 123.8(5) .
N4 C48 H48A 118.1 .
C47 C48 H48A 118.1 .
N4 C49 C50 123.5(5) .
N4 C49 H49A 118.2 .
C50 C49 H49A 118.2 .
C46 C50 C49 119.2(5) .
C46 C50 H50A 120.4 .
C49 C50 H50A 120.4 .
N5 C51 C56 124.0(5) .
N5 C51 C52 117.8(5) .
C56 C51 C52 118.2(4) .
N6 C52 C53 123.7(5) .
N6 C52 C51 116.2(4) .
C53 C52 C51 120.0(5) .
C52 C53 C69 117.6(5) .
C52 C53 C54 119.7(5) .
C69 C53 C54 122.7(5) .
C55 C54 C53 121.0(5) .
C55 C54 H54A 119.5 .
C53 C54 H54A 119.5 .
C54 C55 C56 120.9(5) .
C54 C55 H55A 119.5 .
C56 C55 H55A 119.5 .
C51 C56 C57 115.9(5) .
C51 C56 C55 120.1(5) .
C57 C56 C55 124.0(5) .
C58 C57 C56 119.7(5) .
C58 C57 H57A 120.2 .
C56 C57 H57A 120.2 .
C57 C58 C59 119.6(5) .
C57 C58 H58A 120.2 .
C59 C58 H58A 120.2 .
N5 C59 C58 122.6(5) .
N5 C59 C60 117.1(4) .
C58 C59 C60 120.2(5) .
C65 C60 C61 121.3(5) .
C65 C60 C59 119.7(5) .
C61 C60 C59 118.9(5) .
C62 C61 C60 117.2(5) .
C62 C61 C66 121.6(5) .
C60 C61 C66 121.2(5) .
C63 C62 C61 122.6(6) .
C63 C62 H62A 118.7 .
C61 C62 H62A 118.7 .
C62 C63 C64 117.9(5) .
C62 C63 C67 121.3(6) .
C64 C63 C67 120.7(6) .
C65 C64 C63 122.2(5) .
C65 C64 H64A 118.9 .
C63 C64 H64A 118.9 .
C64 C65 C60 118.8(5) .
C64 C65 C68 121.5(5) .
C60 C65 C68 119.7(5) .
C61 C66 H66A 109.5 .
C61 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C61 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C63 C67 H67A 109.5 .
C63 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C63 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C65 C68 H68C 109.5 .
C65 C68 H68B 109.5 .
H68C C68 H68B 109.5 .
C65 C68 H68A 109.5 .
H68C C68 H68A 109.5 .
H68B C68 H68A 109.5 .
C70 C69 C53 118.7(5) .
C70 C69 H69A 120.7 .
C53 C69 H69A 120.7 .
C69 C70 C71 120.3(5) .
C69 C70 H70A 119.9 .
C71 C70 H70A 119.9 .
N6 C71 C70 120.9(5) .
N6 C71 C72 117.4(4) .
C70 C71 C72 121.6(5) .
C77 C72 C73 121.2(5) .
C77 C72 C71 120.1(5) .
C73 C72 C71 118.7(5) .
C74 C73 C72 116.9(6) .
C74 C73 C78 122.4(6) .
C72 C73 C78 120.6(5) .
C75 C74 C73 122.4(6) .
C75 C74 H74A 118.8 .
C73 C74 H74A 118.8 .
C74 C75 C76 119.3(6) .
C74 C75 C79 120.4(6) .
C76 C75 C79 120.3(6) .
C75 C76 C77 120.6(6) .
C75 C76 H76A 119.7 .
C77 C76 H76A 119.7 .
C72 C77 C76 119.5(5) .
C72 C77 C80 121.5(5) .
C76 C77 C80 119.0(5) .
C73 C78 H78A 109.5 .
C73 C78 H78B 109.5 .
H78A C78 H78B 109.5 .
C73 C78 H78C 109.5 .
H78A C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C75 C79 H79A 109.5 .
C75 C79 H79B 109.5 .
H79A C79 H79B 109.5 .
C75 C79 H79C 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
C77 C80 H80A 109.5 .
C77 C80 H80B 109.5 .
H80A C80 H80B 109.5 .
C77 C80 H80C 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
C82 C81 C5 172.9(6) .
C81 C82 C83 173.6(6) .
C87 C83 C84 118.9(5) .
C87 C83 C82 119.9(5) .
C84 C83 C82 121.0(5) .
C83 C84 C85 118.9(5) .
C83 C84 H84A 120.5 .
C85 C84 H84A 120.5 .
N7 C85 C84 123.1(6) .
N7 C85 H85A 118.5 .
C84 C85 H85A 118.5 .
N7 C86 C87 123.9(5) .
N7 C86 H86A 118.0 .
C87 C86 H86A 118.0 .
C83 C87 C86 118.1(6) .
C83 C87 H87A 120.9 .
C86 C87 H87A 120.9 .
N8 C88 C93 124.7(6) .
N8 C88 C89 116.0(5) .
C93 C88 C89 119.3(5) .
N9 C89 C90 123.8(6) .
N9 C89 C88 117.3(5) .
C90 C89 C88 118.9(5) .
C89 C90 C106 116.0(6) .
C89 C90 C91 118.8(6) .
C106 C90 C91 125.2(6) .
C92 C91 C90 122.5(6) .
C92 C91 H91A 118.8 .
C90 C91 H91A 118.8 .
C91 C92 C93 120.3(6) .
C91 C92 H92A 119.8 .
C93 C92 H92A 119.8 .
C94 C93 C88 115.9(5) .
C94 C93 C92 124.0(6) .
C88 C93 C92 120.1(6) .
C93 C94 C95 120.1(5) .
C93 C94 H94A 119.9 .
C95 C94 H94A 119.9 .
C94 C95 C96 119.3(6) .
C94 C95 H95A 120.4 .
C96 C95 H95A 120.4 .
N8 C96 C95 122.1(5) .
N8 C96 C97 114.5(5) .
C95 C96 C97 123.4(6) .
C98 C97 C102 120.9(5) .
C98 C97 C96 120.2(5) .
C102 C97 C96 118.6(6) .
C99 C98 C97 117.2(6) .
C99 C98 C103 121.0(6) .
C97 C98 C103 121.6(6) .
C100 C99 C98 123.4(6) .
C100 C99 H99A 118.3 .
C98 C99 H99A 118.3 .
C99 C100 C101 118.3(6) .
C99 C100 C104 121.7(6) .
C101 C100 C104 119.9(6) .
C102 C101 C100 121.4(6) .
C102 C101 H101 119.3 .
C100 C101 H101 119.3 .
C101 C102 C97 118.6(6) .
C101 C102 C105 120.2(6) .
C97 C102 C105 121.2(5) .
C98 C103 H03A 109.5 .
C98 C103 H03B 109.5 .
H03A C103 H03B 109.5 .
C98 C103 H03C 109.5 .
H03A C103 H03C 109.5 .
H03B C103 H03C 109.5 .
C100 C104 H04A 109.5 .
C100 C104 H04B 109.5 .
H04A C104 H04B 109.5 .
C100 C104 H04C 109.5 .
H04A C104 H04C 109.5 .
H04B C104 H04C 109.5 .
C102 C105 H05A 109.5 .
C102 C105 H05B 109.5 .
H05A C105 H05B 109.5 .
C102 C105 H05C 109.5 .
H05A C105 H05C 109.5 .
H05B C105 H05C 109.5 .
C107 C106 C90 120.7(7) .
C107 C106 H106 119.6 .
C90 C106 H106 119.6 .
C106 C107 C108 119.2(7) .
C106 C107 H107 120.4 .
C108 C107 H107 120.4 .
N9 C108 C107 121.7(6) .
N9 C108 C09S 125.7(7) .
C107 C108 C09S 112.5(7) .
N9 C108 C109 108.5(7) .
C107 C108 C109 129.7(7) .
C110 C109 C114 120.0 .
C110 C109 C108 117.8(7) .
C114 C109 C108 122.0(7) .
C109 C110 C111 120.0 .
C109 C110 C115 119.7(10) .
C111 C110 C115 120.2(10) .
C112 C111 C110 120.0 .
C112 C111 H111 120.0 .
C110 C111 H111 120.0 .
C111 C112 C113 120.0 .
C111 C112 C116 120.0(9) .
C113 C112 C116 120.0(9) .
C112 C113 C114 120.0 .
C112 C113 H113 120.0 .
C114 C113 H113 120.0 .
C113 C114 C109 120.0 .
C113 C114 C117 117.2(9) .
C109 C114 C117 122.6(9) .
C110 C115 H11B 109.5 .
C110 C115 H11C 109.5 .
H11B C115 H11C 109.5 .
C110 C115 H11D 109.5 .
H11B C115 H11D 109.5 .
H11C C115 H11D 109.5 .
C112 C116 H11E 109.5 .
C112 C116 H11F 109.5 .
H11E C116 H11F 109.5 .
C112 C116 H11G 109.5 .
H11E C116 H11G 109.5 .
H11F C116 H11G 109.5 .
C114 C117 H11H 109.5 .
C114 C117 H11I 109.5 .
H11H C117 H11I 109.5 .
C114 C117 H11J 109.5 .
H11H C117 H11J 109.5 .
H11I C117 H11J 109.5 .
C10S C09S C14S 120.0 .
C10S C09S C108 121.5(7) .
C14S C09S C108 117.6(7) .
C11S C10S C09S 120.0 .
C11S C10S C15S 116.7(10) .
C09S C10S C15S 123.3(10) .
C10S C11S C12S 120.0 .
C10S C11S H11S 120.0 .
C12S C11S H11S 120.0 .
C13S C12S C11S 120.0 .
C13S C12S C16S 119.4(9) .
C11S C12S C16S 120.5(9) .
C12S C13S C14S 120.0 .
C12S C13S H13S 120.0 .
C14S C13S H13S 120.0 .
C13S C14S C09S 120.0 .
C13S C14S C17S 115.7(9) .
C09S C14S C17S 124.2(9) .
C10S C15S H15A 109.5 .
C10S C15S H15B 109.5 .
H15A C15S H15B 109.5 .
C10S C15S H15C 109.5 .
H15A C15S H15C 109.5 .
H15B C15S H15C 109.5 .
C12S C16S H16B 109.5 .
C12S C16S H16C 109.5 .
H16B C16S H16C 109.5 .
C12S C16S H16D 109.5 .
H16B C16S H16D 109.5 .
H16C C16S H16D 109.5 .
C14S C17S H17B 109.5 .
C14S C17S H17C 109.5 .
H17B C17S H17C 109.5 .
C14S C17S H17D 109.5 .
H17B C17S H17D 109.5 .
H17C C17S H17D 109.5 .
C123 C122 H12B 109.5 .
C123 C122 H12C 109.5 .
H12B C122 H12C 109.5 .
C123 C122 H12D 109.5 .
H12B C122 H12D 109.5 .
H12C C122 H12D 109.5 .
O C123 C122 124.9(7) .
O C123 H12E 106.1 .
C122 C123 H12E 106.1 .
O C123 H12F 106.1 .
C122 C123 H12F 106.1 .
H12E C123 H12F 106.3 .
O C124 C125 113.1(6) .
O C124 H12G 109.0 .
C125 C124 H12G 109.0 .
O C124 H12H 109.0 .
C125 C124 H12H 109.0 .
H12G C124 H12H 107.8 .
C124 C125 H12I 109.5 .
C124 C125 H12J 109.5 .
H12I C125 H12J 109.5 .
C124 C125 H12K 109.5 .
H12I C125 H12K 109.5 .
H12J C125 H12K 109.5 .
Cl5 C128 Cl6 112.0(13) .
Cl5 C128 H12L 109.2 .
Cl6 C128 H12L 109.2 .
Cl5 C128 H12M 109.2 .
Cl6 C128 H12M 109.2 .
H12L C128 H12M 107.9 .
Cl5 C28S Cl6S 102.9(11) .
Cl5 C28S H28A 111.2 .
Cl6S C28S H28A 111.2 .
Cl5 C28S H28B 111.2 .
Cl6S C28S H28B 111.2 .
H28A C28S H28B 109.1 .
C12 N1 C11 116.3(4) .
C12 N1 Cu1 123.1(4) .
C11 N1 Cu1 119.5(4) .
C22 N2 C14 119.0(5) .
C22 N2 Cu1 129.4(4) .
C14 N2 Cu1 111.5(4) .
C34 N3 C19 119.5(5) .
C34 N3 Cu1 131.2(4) .
C19 N3 Cu1 108.5(4) .
C49 N4 C48 116.4(4) .
C49 N4 Cu2 120.2(4) .
C48 N4 Cu2 123.4(3) .
C59 N5 C51 118.2(4) .
C59 N5 Cu2 130.1(3) .
C51 N5 Cu2 111.3(3) .
C71 N6 C52 118.6(4) .
C71 N6 Cu2 129.5(3) .
C52 N6 Cu2 111.3(3) .
C85 N7 C86 116.9(5) .
C85 N7 Cu3 125.6(4) .
C86 N7 Cu3 117.2(4) .
C96 N8 C88 117.9(5) .
C96 N8 Cu3 130.9(4) .
C88 N8 Cu3 111.0(4) .
C108 N9 C89 118.5(5) .
C108 N9 Cu3 128.3(4) .
C89 N9 Cu3 112.9(4) .
F6 P1 F4 89.7(4) .
F6 P1 F1 90.9(5) .
F4 P1 F1 179.0(4) .
F6 P1 F5 90.0(4) .
F4 P1 F5 87.5(4) .
F1 P1 F5 91.7(4) .
F6 P1 F3 177.9(5) .
F4 P1 F3 91.7(4) .
F1 P1 F3 87.7(4) .
F5 P1 F3 88.5(4) .
F6 P1 F2 87.8(4) .
F4 P1 F2 92.2(3) .
F1 P1 F2 88.6(4) .
F5 P1 F2 177.8(4) .
F3 P1 F2 93.7(3) .
F10 P2 F8 90.9(2) .
F10 P2 F9 92.5(3) .
F8 P2 F9 89.9(3) .
F10 P2 F11 89.7(3) .
F8 P2 F11 179.2(3) .
F9 P2 F11 89.6(3) .
F10 P2 F7 178.0(3) .
F8 P2 F7 89.6(3) .
F9 P2 F7 89.4(3) .
F11 P2 F7 89.8(3) .
F10 P2 F12 90.1(3) .
F8 P2 F12 89.1(4) .
F9 P2 F12 177.2(3) .
F11 P2 F12 91.4(4) .
F7 P2 F12 88.0(3) .
F13 P3 F17 90.7(4) .
F13 P3 F16 178.5(5) .
F17 P3 F16 88.3(4) .
F13 P3 F15 89.5(3) .
F17 P3 F15 90.2(3) .
F16 P3 F15 91.6(4) .
F13 P3 F18 89.3(4) .
F17 P3 F18 91.5(3) .
F16 P3 F18 89.6(5) .
F15 P3 F18 177.9(3) .
F13 P3 F14 92.1(3) .
F17 P3 F14 177.2(4) .
F16 P3 F14 88.9(4) .
F15 P3 F14 89.7(3) .
F18 P3 F14 88.7(3) .
C128 Cl5 C28S 54.1(11) .
Cl6 Cl6 C128 156.3(11) 2_656
C124 O C123 118.1(6) .
N1 Cu1 N2 154.9(2) .
N1 Cu1 N3 115.7(2) .
N2 Cu1 N3 82.98(19) .
N4 Cu2 N5 138.72(18) .
N4 Cu2 N6 137.91(17) .
N5 Cu2 N6 82.20(17) .
N7 Cu3 N9 148.4(2) .
N7 Cu3 N8 126.7(2) .
N9 Cu3 N8 82.0(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.390(7) .
C1 C2 1.404(7) .
C1 C7 1.444(7) .
C2 C3 1.381(7) .
C2 H2A 0.9300 .
C3 C4 1.406(7) .
C3 C44 1.451(7) .
C4 C5 1.404(7) .
C4 H4A 0.9300 .
C5 C6 1.385(7) .
C5 C81 1.431(7) .
C6 H6A 0.9300 .
C7 C8 1.185(7) .
C8 C9 1.431(8) .
C9 C10 1.398(7) .
C9 C13 1.421(8) .
C10 C11 1.385(8) .
C10 H10A 0.9300 .
C11 N1 1.361(7) .
C11 H11A 0.9300 .
C12 N1 1.347(7) .
C12 C13 1.378(8) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 N2 1.377(8) .
C14 C15 1.424(7) .
C14 C19 1.427(9) .
C15 C20 1.400(9) .
C15 C16 1.430(9) .
C16 C17 1.330(9) .
C16 H16A 0.9300 .
C17 C18 1.443(8) .
C17 H17A 0.9300 .
C18 C19 1.397(8) .
C18 C32 1.428(9) .
C19 N3 1.369(7) .
C20 C21 1.374(10) .
C20 H20A 0.9300 .
C21 C22 1.418(8) .
C21 H21A 0.9300 .
C22 N2 1.319(8) .
C22 C23 1.485(9) .
C23 C28 1.399(10) .
C23 C24 1.406(10) .
C24 C25 1.393(11) .
C24 C29 1.496(11) .
C25 C26 1.394(13) .
C25 H25A 0.9300 .
C26 C27 1.430(13) .
C26 C30 1.514(13) .
C27 C28 1.404(10) .
C27 H27A 0.9300 .
C28 C31 1.498(11) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31C 0.9600 .
C31 H31B 0.9600 .
C31 H31A 0.9600 .
C32 C33 1.377(8) .
C32 H32A 0.9300 .
C33 C34 1.418(9) .
C33 H33A 0.9300 .
C34 N3 1.323(8) .
C34 C35 1.489(7) .
C35 C36 1.400(9) .
C35 C40 1.406(9) .
C36 C37 1.404(8) .
C36 C41 1.509(9) .
C37 C38 1.395(9) .
C37 H37A 0.9300 .
C38 C39 1.405(9) .
C38 C42 1.513(8) .
C39 C40 1.384(8) .
C39 H39A 0.9300 .
C40 C43 1.479(9) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.210(7) .
C45 C46 1.416(8) .
C46 C47 1.398(7) .
C46 C50 1.400(7) .
C47 C48 1.369(7) .
C47 H47A 0.9300 .
C48 N4 1.365(6) .
C48 H48A 0.9300 .
C49 N4 1.338(7) .
C49 C50 1.404(8) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 N5 1.358(6) .
C51 C56 1.409(7) .
C51 C52 1.453(7) .
C52 N6 1.354(7) .
C52 C53 1.387(7) .
C53 C69 1.413(8) .
C53 C54 1.435(8) .
C54 C55 1.341(8) .
C54 H54A 0.9300 .
C55 C56 1.428(7) .
C55 H55A 0.9300 .
C56 C57 1.412(7) .
C57 C58 1.381(7) .
C57 H57A 0.9300 .
C58 C59 1.395(8) .
C58 H58A 0.9300 .
C59 N5 1.317(7) .
C59 C60 1.509(7) .
C60 C65 1.398(8) .
C60 C61 1.415(8) .
C61 C62 1.406(8) .
C61 C66 1.484(8) .
C62 C63 1.377(9) .
C62 H62A 0.9300 .
C63 C64 1.405(8) .
C63 C67 1.512(8) .
C64 C65 1.377(7) .
C64 H64A 0.9300 .
C65 C68 1.500(8) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 H68C 0.9600 .
C68 H68B 0.9600 .
C68 H68A 0.9600 .
C69 C70 1.376(8) .
C69 H69A 0.9300 .
C70 C71 1.414(7) .
C70 H70A 0.9300 .
C71 N6 1.341(7) .
C71 C72 1.495(8) .
C72 C77 1.385(8) .
C72 C73 1.424(8) .
C73 C74 1.406(9) .
C73 C78 1.487(9) .
C74 C75 1.377(10) .
C74 H74A 0.9300 .
C75 C76 1.391(9) .
C75 C79 1.534(8) .
C76 C77 1.401(8) .
C76 H76A 0.9300 .
C77 C80 1.518(8) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.210(7) .
C82 C83 1.429(7) .
C83 C87 1.384(8) .
C83 C84 1.388(8) .
C84 C85 1.389(7) .
C84 H84A 0.9300 .
C85 N7 1.339(7) .
C85 H85A 0.9300 .
C86 N7 1.349(8) .
C86 C87 1.386(8) .
C86 H86A 0.9300 .
C87 H87A 0.9300 .
C88 N8 1.364(7) .
C88 C93 1.402(8) .
C88 C89 1.446(9) .
C89 N9 1.370(7) .
C89 C90 1.393(8) .
C90 C106 1.399(10) .
C90 C91 1.440(9) .
C91 C92 1.320(10) .
C91 H91A 0.9300 .
C92 C93 1.415(8) .
C92 H92A 0.9300 .
C93 C94 1.395(10) .
C94 C95 1.397(9) .
C94 H94A 0.9300 .
C95 C96 1.402(8) .
C95 H95A 0.9300 .
C96 N8 1.325(8) .
C96 C97 1.507(8) .
C97 C98 1.402(9) .
C97 C102 1.411(8) .
C98 C99 1.392(8) .
C98 C103 1.501(9) .
C99 C100 1.363(9) .
C99 H99A 0.9300 .
C100 C101 1.399(10) .
C100 C104 1.496(8) .
C101 C102 1.379(8) .
C101 H101 0.9300 .
C102 C105 1.516(9) .
C103 H03A 0.9600 .
C103 H03B 0.9600 .
C103 H03C 0.9600 .
C104 H04A 0.9600 .
C104 H04B 0.9600 .
C104 H04C 0.9600 .
C105 H05A 0.9600 .
C105 H05B 0.9600 .
C105 H05C 0.9600 .
C106 C107 1.358(10) .
C106 H106 0.9300 .
C107 C108 1.420(11) .
C107 H107 0.9300 .
C108 N9 1.304(9) .
C108 C09S 1.439(10) .
C108 C109 1.613(10) .
C109 C110 1.3900 .
C109 C114 1.3900 .
C110 C111 1.3900 .
C110 C115 1.586(18) .
C111 C112 1.3900 .
C111 H111 0.9300 .
C112 C113 1.3900 .
C112 C116 1.554(19) .
C113 C114 1.3900 .
C113 H113 0.9300 .
C114 C117 1.551(17) .
C115 H11B 0.9600 .
C115 H11C 0.9600 .
C115 H11D 0.9600 .
C116 H11E 0.9600 .
C116 H11F 0.9600 .
C116 H11G 0.9600 .
C117 H11H 0.9600 .
C117 H11I 0.9600 .
C117 H11J 0.9600 .
C09S C10S 1.3900 .
C09S C14S 1.3900 .
C10S C11S 1.3900 .
C10S C15S 1.516(17) .
C11S C12S 1.3900 .
C11S H11S 0.9300 .
C12S C13S 1.3900 .
C12S C16S 1.560(16) .
C13S C14S 1.3900 .
C13S H13S 0.9300 .
C14S C17S 1.518(16) .
C15S H15A 0.9600 .
C15S H15B 0.9600 .
C15S H15C 0.9600 .
C16S H16B 0.9600 .
C16S H16C 0.9600 .
C16S H16D 0.9600 .
C17S H17B 0.9600 .
C17S H17C 0.9600 .
C17S H17D 0.9600 .
C122 C123 1.542(2) .
C122 H12B 0.9600 .
C122 H12C 0.9600 .
C122 H12D 0.9600 .
C123 O 1.482(2) .
C123 H12E 0.9700 .
C123 H12F 0.9700 .
C124 O 1.475(2) .
C124 C125 1.540(18) .
C124 H12G 0.9700 .
C124 H12H 0.9700 .
C125 H12I 0.9600 .
C125 H12J 0.9600 .
C125 H12K 0.9600 .
C128 Cl5 1.65(2) .
C128 Cl6 1.76(2) .
C128 H12L 0.9700 .
C128 H12M 0.9700 .
C28S Cl5 1.702(18) .
C28S Cl6S 1.76(2) .
C28S H28A 0.9700 .
C28S H28B 0.9700 .
N1 Cu1 1.919(4) .
N2 Cu1 1.993(4) .
N3 Cu1 2.113(5) .
N4 Cu2 1.908(4) .
N5 Cu2 2.027(4) .
N6 Cu2 2.058(4) .
N7 Cu3 1.907(5) .
N8 Cu3 2.081(5) .
N9 Cu3 1.988(5) .
F1 P1 1.548(9) .
F2 P1 1.586(4) .
F3 P1 1.583(7) .
F4 P1 1.548(7) .
F5 P1 1.567(5) .
F6 P1 1.545(9) .
F7 P2 1.603(5) .
F8 P2 1.578(5) .
F9 P2 1.578(4) .
F10 P2 1.575(4) .
F11 P2 1.597(5) .
F12 P2 1.606(5) .
F13 P3 1.550(6) .
F14 P3 1.607(6) .
F15 P3 1.595(5) .
F16 P3 1.579(7) .
F17 P3 1.574(6) .
F18 P3 1.597(6) .
Cl6 Cl6 1.295(10) 2_656
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_4
C6 C1 C2 C3 1.1(8) .
C7 C1 C2 C3 -179.3(5) .
C1 C2 C3 C4 1.1(8) .
C1 C2 C3 C44 -178.9(5) .
C2 C3 C4 C5 -1.3(8) .
C44 C3 C4 C5 178.7(5) .
C3 C4 C5 C6 -0.6(7) .
C3 C4 C5 C81 176.3(5) .
C4 C5 C6 C1 2.8(8) .
C81 C5 C6 C1 -174.1(5) .
C2 C1 C6 C5 -3.1(8) .
C7 C1 C6 C5 177.3(5) .
C6 C1 C7 C8 0(7) .
C2 C1 C7 C8 -180(100) .
C1 C7 C8 C9 15(83) .
C7 C8 C9 C10 148(100) .
C7 C8 C9 C13 -33(80) .
C13 C9 C10 C11 -1.2(9) .
C8 C9 C10 C11 177.5(6) .
C9 C10 C11 N1 0.8(10) .
N1 C12 C13 C9 -0.2(10) .
C10 C9 C13 C12 0.9(9) .
C8 C9 C13 C12 -177.8(6) .
N2 C14 C15 C20 -1.9(8) .
C19 C14 C15 C20 -180.0(5) .
N2 C14 C15 C16 179.6(5) .
C19 C14 C15 C16 1.5(8) .
C20 C15 C16 C17 179.1(6) .
C14 C15 C16 C17 -2.5(8) .
C15 C16 C17 C18 1.7(9) .
C16 C17 C18 C19 0.1(9) .
C16 C17 C18 C32 -177.4(6) .
C32 C18 C19 N3 -4.4(8) .
C17 C18 C19 N3 177.9(5) .
C32 C18 C19 C14 176.7(5) .
C17 C18 C19 C14 -1.0(8) .
N2 C14 C19 N3 3.1(8) .
C15 C14 C19 N3 -178.8(5) .
N2 C14 C19 C18 -178.0(5) .
C15 C14 C19 C18 0.1(8) .
C14 C15 C20 C21 1.3(9) .
C16 C15 C20 C21 179.7(6) .
C15 C20 C21 C22 -1.0(10) .
C20 C21 C22 N2 1.4(10) .
C20 C21 C22 C23 -178.4(6) .
N2 C22 C23 C28 74.3(8) .
C21 C22 C23 C28 -105.9(7) .
N2 C22 C23 C24 -105.4(7) .
C21 C22 C23 C24 74.4(9) .
C28 C23 C24 C25 -3.0(10) .
C22 C23 C24 C25 176.7(7) .
C28 C23 C24 C29 179.8(7) .
C22 C23 C24 C29 -0.5(10) .
C23 C24 C25 C26 2.4(12) .
C29 C24 C25 C26 179.6(8) .
C24 C25 C26 C27 0.2(13) .
C24 C25 C26 C30 177.1(10) .
C25 C26 C27 C28 -2.2(13) .
C30 C26 C27 C28 -179.3(9) .
C24 C23 C28 C27 1.0(10) .
C22 C23 C28 C27 -178.7(7) .
C24 C23 C28 C31 -176.3(7) .
C22 C23 C28 C31 4.0(10) .
C26 C27 C28 C23 1.5(11) .
C26 C27 C28 C31 179.0(7) .
C19 C18 C32 C33 2.8(9) .
C17 C18 C32 C33 -179.6(6) .
C18 C32 C33 C34 1.1(10) .
C32 C33 C34 N3 -3.9(10) .
C32 C33 C34 C35 174.8(6) .
N3 C34 C35 C36 -105.5(7) .
C33 C34 C35 C36 75.7(8) .
N3 C34 C35 C40 72.7(8) .
C33 C34 C35 C40 -106.1(7) .
C40 C35 C36 C37 0.6(10) .
C34 C35 C36 C37 178.7(6) .
C40 C35 C36 C41 -179.5(6) .
C34 C35 C36 C41 -1.4(10) .
C35 C36 C37 C38 -1.0(10) .
C41 C36 C37 C38 179.2(6) .
C36 C37 C38 C39 0.3(10) .
C36 C37 C38 C42 -176.6(6) .
C37 C38 C39 C40 0.7(10) .
C42 C38 C39 C40 177.8(6) .
C38 C39 C40 C35 -1.1(9) .
C38 C39 C40 C43 178.2(6) .
C36 C35 C40 C39 0.4(9) .
C34 C35 C40 C39 -177.7(6) .
C36 C35 C40 C43 -178.9(6) .
C34 C35 C40 C43 3.0(9) .
C2 C3 C44 C45 175(100) .
C4 C3 C44 C45 -5(24) .
C3 C44 C45 C46 95(28) .
C44 C45 C46 C47 -82(14) .
C44 C45 C46 C50 100(14) .
C50 C46 C47 C48 0.1(8) .
C45 C46 C47 C48 -178.3(5) .
C46 C47 C48 N4 -0.2(9) .
C47 C46 C50 C49 0.3(8) .
C45 C46 C50 C49 178.7(5) .
N4 C49 C50 C46 -0.7(9) .
N5 C51 C52 N6 -1.1(7) .
C56 C51 C52 N6 178.6(5) .
N5 C51 C52 C53 179.3(5) .
C56 C51 C52 C53 -1.0(8) .
N6 C52 C53 C69 2.2(8) .
C51 C52 C53 C69 -178.2(5) .
N6 C52 C53 C54 180.0(5) .
C51 C52 C53 C54 -0.5(8) .
C52 C53 C54 C55 1.4(8) .
C69 C53 C54 C55 179.1(6) .
C53 C54 C55 C56 -0.9(9) .
N5 C51 C56 C57 2.2(8) .
C52 C51 C56 C57 -177.5(5) .
N5 C51 C56 C55 -178.8(5) .
C52 C51 C56 C55 1.5(8) .
C54 C55 C56 C51 -0.6(9) .
C54 C55 C56 C57 178.3(6) .
C51 C56 C57 C58 -2.0(8) .
C55 C56 C57 C58 179.0(6) .
C56 C57 C58 C59 0.3(9) .
C57 C58 C59 N5 1.6(9) .
C57 C58 C59 C60 -176.9(5) .
N5 C59 C60 C65 -99.4(6) .
C58 C59 C60 C65 79.1(7) .
N5 C59 C60 C61 84.2(6) .
C58 C59 C60 C61 -97.3(7) .
C65 C60 C61 C62 0.6(8) .
C59 C60 C61 C62 176.9(5) .
C65 C60 C61 C66 -178.1(5) .
C59 C60 C61 C66 -1.8(8) .
C60 C61 C62 C63 1.3(8) .
C66 C61 C62 C63 179.9(5) .
C61 C62 C63 C64 -2.1(8) .
C61 C62 C63 C67 -180.0(5) .
C62 C63 C64 C65 1.0(8) .
C67 C63 C64 C65 178.9(5) .
C63 C64 C65 C60 0.7(8) .
C63 C64 C65 C68 -178.5(5) .
C61 C60 C65 C64 -1.6(8) .
C59 C60 C65 C64 -177.8(5) .
C61 C60 C65 C68 177.7(5) .
C59 C60 C65 C68 1.5(7) .
C52 C53 C69 C70 -2.3(8) .
C54 C53 C69 C70 -180.0(5) .
C53 C69 C70 C71 0.0(8) .
C69 C70 C71 N6 2.7(9) .
C69 C70 C71 C72 179.8(5) .
N6 C71 C72 C77 -75.1(7) .
C70 C71 C72 C77 107.7(6) .
N6 C71 C72 C73 104.6(6) .
C70 C71 C72 C73 -72.6(7) .
C77 C72 C73 C74 4.0(8) .
C71 C72 C73 C74 -175.6(5) .
C77 C72 C73 C78 179.7(6) .
C71 C72 C73 C78 0.1(8) .
C72 C73 C74 C75 -2.8(9) .
C78 C73 C74 C75 -178.4(6) .
C73 C74 C75 C76 0.5(9) .
C73 C74 C75 C79 179.8(6) .
C74 C75 C76 C77 0.9(9) .
C79 C75 C76 C77 -178.5(6) .
C73 C72 C77 C76 -2.9(8) .
C71 C72 C77 C76 176.8(5) .
C73 C72 C77 C80 177.8(5) .
C71 C72 C77 C80 -2.5(8) .
C75 C76 C77 C72 0.4(8) .
C75 C76 C77 C80 179.7(5) .
C6 C5 C81 C82 36(5) .
C4 C5 C81 C82 -141(5) .
C5 C81 C82 C83 65(8) .
C81 C82 C83 C87 66(5) .
C81 C82 C83 C84 -109(5) .
C87 C83 C84 C85 -3.6(9) .
C82 C83 C84 C85 172.1(6) .
C83 C84 C85 N7 3.3(10) .
C84 C83 C87 C86 3.0(9) .
C82 C83 C87 C86 -172.8(6) .
N7 C86 C87 C83 -2.0(10) .
N8 C88 C89 N9 -2.0(8) .
C93 C88 C89 N9 178.6(5) .
N8 C88 C89 C90 -180.0(5) .
C93 C88 C89 C90 0.6(8) .
N9 C89 C90 C106 0.9(9) .
C88 C89 C90 C106 178.8(5) .
N9 C89 C90 C91 -177.4(5) .
C88 C89 C90 C91 0.4(8) .
C89 C90 C91 C92 -1.1(9) .
C106 C90 C91 C92 -179.3(6) .
C90 C91 C92 C93 0.8(10) .
N8 C88 C93 C94 0.1(9) .
C89 C88 C93 C94 179.5(5) .
N8 C88 C93 C92 179.6(6) .
C89 C88 C93 C92 -1.0(9) .
C91 C92 C93 C94 179.8(6) .
C91 C92 C93 C88 0.3(9) .
C88 C93 C94 C95 0.2(9) .
C92 C93 C94 C95 -179.3(6) .
C93 C94 C95 C96 0.3(10) .
C94 C95 C96 N8 -1.0(10) .
C94 C95 C96 C97 178.2(6) .
N8 C96 C97 C98 -109.6(7) .
C95 C96 C97 C98 71.1(9) .
N8 C96 C97 C102 64.7(8) .
C95 C96 C97 C102 -114.6(7) .
C102 C97 C98 C99 -3.6(10) .
C96 C97 C98 C99 170.6(6) .
C102 C97 C98 C103 -177.7(7) .
C96 C97 C98 C103 -3.5(10) .
C97 C98 C99 C100 2.9(11) .
C103 C98 C99 C100 177.1(7) .
C98 C99 C100 C101 -1.5(11) .
C98 C99 C100 C104 -177.9(7) .
C99 C100 C101 C102 0.6(10) .
C104 C100 C101 C102 177.0(7) .
C100 C101 C102 C97 -1.2(10) .
C100 C101 C102 C105 179.1(6) .
C98 C97 C102 C101 2.8(10) .
C96 C97 C102 C101 -171.5(6) .
C98 C97 C102 C105 -177.6(6) .
C96 C97 C102 C105 8.2(9) .
C89 C90 C106 C107 0.0(9) .
C91 C90 C106 C107 178.2(6) .
C90 C106 C107 C108 -2.3(11) .
C106 C107 C108 N9 3.9(11) .
C106 C107 C108 C09S 179.8(7) .
C106 C107 C108 C109 -171.2(8) .
N9 C108 C109 C110 95.3(7) .
C107 C108 C109 C110 -89.0(9) .
C09S C108 C109 C110 -62(2) .
N9 C108 C109 C114 -89.0(8) .
C107 C108 C109 C114 86.7(10) .
C09S C108 C109 C114 113(2) .
C114 C109 C110 C111 0.0 .
C108 C109 C110 C111 175.7(9) .
C114 C109 C110 C115 176.0(11) .
C108 C109 C110 C115 -8.3(11) .
C109 C110 C111 C112 0.0 .
C115 C110 C111 C112 -176.0(12) .
C110 C111 C112 C113 0.0 .
C110 C111 C112 C116 178.5(12) .
C111 C112 C113 C114 0.0 .
C116 C112 C113 C114 -178.5(12) .
C112 C113 C114 C109 0.0 .
C112 C113 C114 C117 175.3(12) .
C110 C109 C114 C113 0.0 .
C108 C109 C114 C113 -175.5(9) .
C110 C109 C114 C117 -175.0(13) .
C108 C109 C114 C117 9.4(13) .
N9 C108 C09S C10S 62.4(11) .
C107 C108 C09S C10S -113.2(8) .
C109 C108 C09S C10S 89(2) .
N9 C108 C09S C14S -106.6(8) .
C107 C108 C09S C14S 77.7(8) .
C109 C108 C09S C14S -80(2) .
C14S C09S C10S C11S 0.0 .
C108 C09S C10S C11S -168.8(9) .
C14S C09S C10S C15S 179.1(13) .
C108 C09S C10S C15S 10.3(13) .
C09S C10S C11S C12S 0.0 .
C15S C10S C11S C12S -179.1(12) .
C10S C11S C12S C13S 0.0 .
C10S C11S C12S C16S 177.1(12) .
C11S C12S C13S C14S 0.0 .
C16S C12S C13S C14S -177.1(11) .
C12S C13S C14S C09S 0.0 .
C12S C13S C14S C17S -176.8(12) .
C10S C09S C14S C13S 0.0 .
C108 C09S C14S C13S 169.2(9) .
C10S C09S C14S C17S 176.5(13) .
C108 C09S C14S C17S -14.3(13) .
C13 C12 N1 C11 -0.2(9) .
C13 C12 N1 Cu1 168.1(5) .
C10 C11 N1 C12 -0.1(9) .
C10 C11 N1 Cu1 -168.8(5) .
C21 C22 N2 C14 -1.9(9) .
C23 C22 N2 C14 177.9(5) .
C21 C22 N2 Cu1 173.1(5) .
C23 C22 N2 Cu1 -7.1(9) .
C15 C14 N2 C22 2.2(8) .
C19 C14 N2 C22 -179.7(5) .
C15 C14 N2 Cu1 -173.6(4) .
C19 C14 N2 Cu1 4.4(6) .
C33 C34 N3 C19 2.5(9) .
C35 C34 N3 C19 -176.3(5) .
C33 C34 N3 Cu1 -166.2(5) .
C35 C34 N3 Cu1 15.1(8) .
C18 C19 N3 C34 1.8(8) .
C14 C19 N3 C34 -179.3(5) .
C18 C19 N3 Cu1 172.8(5) .
C14 C19 N3 Cu1 -8.3(6) .
C50 C49 N4 C48 0.6(8) .
C50 C49 N4 Cu2 -179.1(5) .
C47 C48 N4 C49 -0.2(8) .
C47 C48 N4 Cu2 179.5(4) .
C58 C59 N5 C51 -1.5(8) .
C60 C59 N5 C51 177.0(5) .
C58 C59 N5 Cu2 -173.7(4) .
C60 C59 N5 Cu2 4.8(7) .
C56 C51 N5 C59 -0.4(8) .
C52 C51 N5 C59 179.3(5) .
C56 C51 N5 Cu2 173.1(4) .
C52 C51 N5 Cu2 -7.2(6) .
C70 C71 N6 C52 -2.8(8) .
C72 C71 N6 C52 180.0(5) .
C70 C71 N6 Cu2 167.7(4) .
C72 C71 N6 Cu2 -9.6(7) .
C53 C52 N6 C71 0.4(8) .
C51 C52 N6 C71 -179.2(5) .
C53 C52 N6 Cu2 -171.8(4) .
C51 C52 N6 Cu2 8.7(6) .
C84 C85 N7 C86 -2.2(10) .
C84 C85 N7 Cu3 -175.7(5) .
C87 C86 N7 C85 1.5(10) .
C87 C86 N7 Cu3 175.6(5) .
C95 C96 N8 C88 1.3(9) .
C97 C96 N8 C88 -178.0(5) .
C95 C96 N8 Cu3 -173.1(5) .
C97 C96 N8 Cu3 7.6(8) .
C93 C88 N8 C96 -0.8(9) .
C89 C88 N8 C96 179.8(5) .
C93 C88 N8 Cu3 174.6(5) .
C89 C88 N8 Cu3 -4.7(6) .
C107 C108 N9 C89 -3.0(9) .
C09S C108 N9 C89 -178.3(7) .
C109 C108 N9 C89 173.0(6) .
C107 C108 N9 Cu3 170.8(5) .
C09S C108 N9 Cu3 -4.5(11) .
C109 C108 N9 Cu3 -13.1(8) .
C90 C89 N9 C108 0.6(9) .
C88 C89 N9 C108 -177.2(5) .
C90 C89 N9 Cu3 -174.1(5) .
C88 C89 N9 Cu3 8.0(6) .
Cl6 C128 Cl5 C28S -144(2) .
Cl6S C28S Cl5 C128 90.0(17) .
Cl5 C128 Cl6 Cl6 77(3) 2_656
C125 C124 O C123 -158.2(8) .
C122 C123 O C124 117.5(11) .
C12 N1 Cu1 N2 131.7(5) .
C11 N1 Cu1 N2 -60.3(7) .
C12 N1 Cu1 N3 -93.2(5) .
C11 N1 Cu1 N3 74.7(5) .
C22 N2 Cu1 N1 -42.0(8) .
C14 N2 Cu1 N1 133.3(5) .
C22 N2 Cu1 N3 177.9(6) .
C14 N2 Cu1 N3 -6.8(4) .
C34 N3 Cu1 N1 15.5(6) .
C19 N3 Cu1 N1 -154.1(4) .
C34 N3 Cu1 N2 177.9(5) .
C19 N3 Cu1 N2 8.2(4) .
C49 N4 Cu2 N5 144.4(4) .
C48 N4 Cu2 N5 -35.2(6) .
C49 N4 Cu2 N6 -18.1(6) .
C48 N4 Cu2 N6 162.2(4) .
C59 N5 Cu2 N4 13.3(6) .
C51 N5 Cu2 N4 -159.2(4) .
C59 N5 Cu2 N6 -178.4(5) .
C51 N5 Cu2 N6 9.1(4) .
C71 N6 Cu2 N4 -12.3(6) .
C52 N6 Cu2 N4 158.7(3) .
C71 N6 Cu2 N5 179.2(5) .
C52 N6 Cu2 N5 -9.7(4) .
C85 N7 Cu3 N9 64.5(7) .
C86 N7 Cu3 N9 -109.0(5) .
C85 N7 Cu3 N8 -143.5(5) .
C86 N7 Cu3 N8 43.0(5) .
C108 N9 Cu3 N7 -24.5(8) .
C89 N9 Cu3 N7 149.6(4) .
C108 N9 Cu3 N8 177.8(6) .
C89 N9 Cu3 N8 -8.1(4) .
C96 N8 Cu3 N7 16.1(6) .
C88 N8 Cu3 N7 -158.6(4) .
C96 N8 Cu3 N9 -178.3(6) .
C88 N8 Cu3 N9 7.0(4) .
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 0.000 0.000 420 137 ' '
2 0.186 0.617 0.004 10 3 ' '
3 0.500 0.500 0.000 420 137 ' '
4 0.314 0.883 -0.004 10 4 ' '
5 0.686 0.117 0.004 10 3 ' '
6 0.814 0.383 -0.004 10 4 ' '
7 0.284 0.825 0.121 7 1 ' '
8 0.784 0.325 0.121 7 1 ' '
9 0.000 0.913 0.250 29 5 ' '
10 0.500 0.413 0.250 29 5 ' '
11 0.216 0.325 0.379 7 1 ' '
12 0.500 0.500 0.500 420 137 ' '
13 0.716 0.825 0.379 7 1 ' '
14 1.000 0.000 0.500 420 137 ' '
15 0.314 0.117 0.496 10 4 ' '
16 0.814 0.617 0.496 10 4 ' '
17 0.186 0.383 0.504 10 4 ' '
18 0.686 0.883 0.504 10 4 ' '
19 0.284 0.175 0.621 7 1 ' '
20 0.784 0.675 0.621 7 1 ' '
21 0.000 0.087 0.750 29 5 ' '
22 0.500 0.587 0.750 29 5 ' '
23 0.216 0.675 0.879 7 1 ' '
24 0.716 0.175 0.879 7 1 ' '
