#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323624.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_4323624
loop_
_publ_author_name
'Hanadi Sleiman'
'Paul N. W. Baxter'
'Jean-Marie Lehn'
'Karri Airola'
'Kari Rissanen'
_publ_section_title
;
 Multicomponent Self-Assembly: Generation of Rigid-Rack Multimetallic
 Pseudorotaxanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4734
_journal_page_last               4742
_journal_paper_doi               10.1021/ic9702227
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural
'C26 H18 N4 2Cu+ 2C34 H34 N2 O6 2PF6- C7H9 CH3NO2'
_chemical_formula_sum            'C102 H94 Cu2 F12 N9 O14 P2'
_chemical_formula_weight         2086.88
_chemical_name_common            '[3]-pseudorotaxane complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.199(2)
_cell_length_b                   25.264(1)
_cell_length_c                   31.072(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      10.64
_cell_volume                     10361(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'CADRED (Enraf-Nonius, 1988)'
_computing_molecular_graphics    'SCHAKAL 92 (Keller, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       two-theta/omega-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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14536
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count '300 (intensity)'
_diffrn_standards_interval_time  '120 (orientation)'
_diffrn_standards_number         '2 (intensity), 3 (orientation)'
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             4308
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.759
_refine_ls_goodness_of_fit_obs   1.982
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         13205
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.847
_refine_ls_restrained_S_obs      1.978
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_obs          0.0964
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2780
_refine_ls_wR_factor_obs         0.2422
_reflns_number_observed          9012
_reflns_number_total             13237
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9702227_2.cif
_cod_data_source_block           3f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.54154(10) 0.37707(5) 0.15880(4) 0.0431(4) Uani 1 d . .
Cu2 Cu 0.39420(11) 0.28603(5) 0.21749(4) 0.0441(4) Uani 1 d . .
P1 P 0.8943(4) 0.1191(2) 0.09223(13) 0.0821(11) Uiso 1 d D .
F1 F 0.9743(10) 0.1352(6) 0.0581(4) 0.176(4) Uiso 1 d D .
F2 F 0.8371(14) 0.1007(7) 0.0518(5) 0.235(5) Uiso 1 d D .
F3 F 0.8709(12) 0.1786(5) 0.0927(5) 0.193(4) Uiso 1 d D .
F4 F 0.7920(10) 0.1064(6) 0.1164(4) 0.176(4) Uiso 1 d D .
F5 F 0.9508(14) 0.1317(8) 0.1332(5) 0.235(5) Uiso 1 d D .
F6 F 0.9255(12) 0.0617(5) 0.0953(5) 0.193(4) Uiso 1 d D .
P2 P 1.0542(8) 0.1133(4) 0.4049(3) 0.189(3) Uiso 1 d D .
F11 F 1.0561(19) 0.1237(9) 0.3562(5) 0.310(8) Uiso 1 d D .
F12 F 1.0471(22) 0.0539(8) 0.3883(8) 0.369(11) Uiso 1 d D .
F13 F 1.1690(14) 0.1201(11) 0.4031(8) 0.356(10) Uiso 1 d D .
F14 F 1.0524(19) 0.0820(9) 0.4491(6) 0.310(8) Uiso 1 d D .
F15 F 1.0487(23) 0.1644(8) 0.4280(8) 0.369(11) Uiso 1 d D .
F16 F 0.9360(14) 0.1090(11) 0.4057(8) 0.356(10) Uiso 1 d D .
N1 N 0.6021(7) 0.4528(4) 0.1689(3) 0.046(2) Uani 1 d . .
N2 N 0.5177(6) 0.3839(4) 0.2210(3) 0.041(2) Uani 1 d . .
N3 N 0.4660(7) 0.3464(3) 0.2440(3) 0.040(2) Uani 1 d . .
N4 N 0.3637(7) 0.2690(3) 0.2823(3) 0.044(2) Uani 1 d . .
C1 C 0.7258(16) 0.4629(8) 0.0691(7) 0.112(6) Uani 1 d . .
H1 H 0.7917(16) 0.4672(8) 0.0791(7) 0.134 Uiso 1 calc R .
C2 C 0.7066(30) 0.4468(10) 0.0241(8) 0.169(13) Uani 1 d . .
H2 H 0.7622(30) 0.4408(10) 0.0064(8) 0.203 Uiso 1 calc R .
C3 C 0.6159(25) 0.4405(11) 0.0076(6) 0.134(10) Uani 1 d . .
H3 H 0.6038(25) 0.4330(11) -0.0213(6) 0.161 Uiso 1 calc R .
C4 C 0.5567(20) 0.4450(10) 0.0315(6) 0.152(12) Uani 1 d . .
H4 H 0.4932(20) 0.4345(10) 0.0218(6) 0.182 Uiso 1 calc R .
C5 C 0.5561(14) 0.4633(7) 0.0743(5) 0.095(6) Uani 1 d . .
H5 H 0.4948(14) 0.4700(7) 0.0881(5) 0.114 Uiso 1 calc R .
C6 C 0.6449(12) 0.4713(5) 0.0957(5) 0.065(4) Uani 1 d . .
C7 C 0.6507(9) 0.4844(5) 0.1411(4) 0.049(3) Uani 1 d . .
C8 C 0.7076(10) 0.5264(5) 0.1550(5) 0.061(3) Uani 1 d . .
H8 H 0.7390(10) 0.5484(5) 0.1350(5) 0.073 Uiso 1 calc R .
C9 C 0.7180(13) 0.5359(6) 0.1967(6) 0.088(5) Uani 1 d . .
H9 H 0.7591(13) 0.5636(6) 0.2058(6) 0.106 Uiso 1 calc R .
C10 C 0.6684(10) 0.5050(4) 0.2271(5) 0.058(4) Uani 1 d . .
H10 H 0.6730(10) 0.5124(4) 0.2564(5) 0.070 Uiso 1 calc R .
C11 C 0.6112(9) 0.4625(4) 0.2120(4) 0.049(3) Uani 1 d . .
C12 C 0.5590(9) 0.4233(4) 0.2412(3) 0.040(3) Uani 1 d . .
C13 C 0.5596(10) 0.4281(5) 0.2851(4) 0.059(3) Uani 1 d . .
H13 H 0.5920(10) 0.4566(5) 0.2981(4) 0.071 Uiso 1 calc R .
C14 C 0.5125(9) 0.3910(5) 0.3094(4) 0.047(3) Uani 1 d . .
H14 H 0.5110(9) 0.3930(5) 0.3393(4) 0.056 Uiso 1 calc R .
C15 C 0.4664(9) 0.3497(4) 0.2870(4) 0.046(3) Uani 1 d . .
C16 C 0.3982(11) 0.3081(4) 0.3090(4) 0.056(3) Uani 1 d . .
C17 C 0.3745(13) 0.3129(7) 0.3518(4) 0.080(5) Uani 1 d . .
H17 H 0.4002(13) 0.3402(7) 0.3686(4) 0.096 Uiso 1 calc R .
C18 C 0.3121(13) 0.2759(7) 0.3683(4) 0.083(5) Uani 1 d . .
H18 H 0.2952(13) 0.2770(7) 0.3973(4) 0.100 Uiso 1 calc R .
C19 C 0.2734(12) 0.2368(6) 0.3427(5) 0.071(4) Uani 1 d . .
H19 H 0.2282(12) 0.2122(6) 0.3539(5) 0.085 Uiso 1 calc R .
C20 C 0.3021(10) 0.2343(5) 0.3001(4) 0.055(3) Uani 1 d . .
C21 C 0.2596(11) 0.1924(5) 0.2696(4) 0.059(4) Uani 1 d . .
C22 C 0.3194(11) 0.1650(5) 0.2424(4) 0.053(3) Uani 1 d . .
H22 H 0.3891(11) 0.1701(5) 0.2434(4) 0.064 Uiso 1 calc R .
C23 C 0.2820(12) 0.1319(5) 0.2150(5) 0.066(4) Uani 1 d . .
H23 H 0.3256(12) 0.1131(5) 0.1972(5) 0.080 Uiso 1 calc R .
C24 C 0.1701(16) 0.1229(7) 0.2113(6) 0.091(5) Uani 1 d . .
H24 H 0.1421(16) 0.1008(7) 0.1905(6) 0.109 Uiso 1 calc R .
C25 C 0.1133(14) 0.1490(6) 0.2402(8) 0.107(7) Uani 1 d . .
H25 H 0.0435(14) 0.1442(6) 0.2392(8) 0.129 Uiso 1 calc R .
C26 C 0.1522(12) 0.1833(6) 0.2718(5) 0.075(4) Uani 1 d . .
H26 H 0.1115(12) 0.1989(6) 0.2926(5) 0.090 Uiso 1 calc R .
N5 N 0.4584(7) 0.3529(3) 0.1081(3) 0.032(2) Uani 1 d . .
N6 N 0.6520(7) 0.3392(3) 0.1274(3) 0.040(2) Uani 1 d . .
C27 C 0.1899(10) 0.3907(6) 0.1265(4) 0.062(4) Uani 1 d . .
H27 H 0.1593(10) 0.3626(6) 0.1122(4) 0.075 Uiso 1 calc R .
C28 C 0.1317(10) 0.4252(6) 0.1488(4) 0.063(4) Uani 1 d . .
H28 H 0.0620(10) 0.4201(6) 0.1490(4) 0.076 Uiso 1 calc R .
C29 C 0.1710(11) 0.4677(5) 0.1713(5) 0.061(4) Uani 1 d . .
C30 C 0.2733(10) 0.4763(5) 0.1698(4) 0.060(4) Uani 1 d . .
H30 H 0.3010(10) 0.5052(5) 0.1841(4) 0.072 Uiso 1 calc R .
C31 C 0.3365(10) 0.4419(5) 0.1467(4) 0.054(3) Uani 1 d . .
H31 H 0.4058(10) 0.4484(5) 0.1458(4) 0.065 Uiso 1 calc R .
C32 C 0.2956(9) 0.3965(4) 0.1244(4) 0.047(3) Uani 1 d . .
C33 C 0.3597(11) 0.3628(5) 0.0984(4) 0.056(4) Uani 1 d . .
C34 C 0.3105(11) 0.3415(6) 0.0602(4) 0.066(4) Uani 1 d . .
H34 H 0.2421(11) 0.3468(6) 0.0546(4) 0.080 Uiso 1 calc R .
C35 C 0.3735(13) 0.3120(7) 0.0322(4) 0.090(5) Uani 1 d . .
H35 H 0.3462(13) 0.2993(7) 0.0066(4) 0.108 Uiso 1 calc R .
C36 C 0.4790(10) 0.3008(5) 0.0418(4) 0.055(3) Uani 1 d . .
C37 C 0.5150(9) 0.3247(5) 0.0800(3) 0.041(3) Uani 1 d . .
C38 C 0.5381(14) 0.2752(6) 0.0139(4) 0.086(5) Uani 1 d . .
H38 H 0.5096(14) 0.2593(6) -0.0102(4) 0.103 Uiso 1 calc R .
C39 C 0.6396(11) 0.2720(5) 0.0206(4) 0.068(4) Uani 1 d . .
H39 H 0.6811(11) 0.2552(5) 0.0006(4) 0.081 Uiso 1 calc R .
C40 C 0.6820(10) 0.2949(5) 0.0588(4) 0.056(3) Uani 1 d . .
C41 C 0.6180(10) 0.3183(4) 0.0891(3) 0.045(3) Uani 1 d . .
C42 C 0.7894(11) 0.2961(6) 0.0671(4) 0.069(4) Uani 1 d . .
H42 H 0.8351(11) 0.2811(6) 0.0479(4) 0.082 Uiso 1 calc R .
C43 C 0.8232(11) 0.3207(6) 0.1051(5) 0.070(4) Uani 1 d . .
H43 H 0.8923(11) 0.3233(6) 0.1105(5) 0.084 Uiso 1 calc R .
C44 C 0.7542(11) 0.3409(5) 0.1344(4) 0.056(3) Uani 1 d . .
C45 C 0.7872(8) 0.3622(5) 0.1753(4) 0.044(3) Uani 1 d . .
C46 C 0.8614(9) 0.4030(5) 0.1772(5) 0.062(4) Uani 1 d . .
H46 H 0.8889(9) 0.4169(5) 0.1521(5) 0.075 Uiso 1 calc R .
C47 C 0.8925(10) 0.4218(5) 0.2175(5) 0.064(3) Uani 1 d . .
H47 H 0.9417(10) 0.4481(5) 0.2189(5) 0.077 Uiso 1 calc R .
C48 C 0.8533(9) 0.4030(5) 0.2539(4) 0.044(3) Uani 1 d . .
C49 C 0.7834(9) 0.3615(5) 0.2526(4) 0.051(3) Uani 1 d . .
H49 H 0.7575(9) 0.3472(5) 0.2779(4) 0.061 Uiso 1 calc R .
C50 C 0.7531(8) 0.3420(4) 0.2124(4) 0.047(3) Uani 1 d . .
H50 H 0.7076(8) 0.3140(4) 0.2115(4) 0.057 Uiso 1 calc R .
C51 C 0.9249(11) 0.4721(5) 0.3001(5) 0.074(4) Uani 1 d . .
H51A H 0.9971(11) 0.4678(5) 0.2956(5) 0.089 Uiso 1 calc R .
H51B H 0.8997(11) 0.4976(5) 0.2793(5) 0.089 Uiso 1 calc R .
C52 C 0.9060(13) 0.4903(6) 0.3426(5) 0.085(5) Uani 1 d . .
H52A H 0.9435(13) 0.5227(6) 0.3479(5) 0.103 Uiso 1 calc R .
H52B H 0.9279(13) 0.4639(6) 0.3633(5) 0.103 Uiso 1 calc R .
C53 C 0.7702(15) 0.5206(7) 0.3887(5) 0.108(7) Uani 1 d . .
H53A H 0.7887(15) 0.5577(7) 0.3908(5) 0.130 Uiso 1 calc R .
H53B H 0.8052(15) 0.5010(7) 0.4111(5) 0.130 Uiso 1 calc R .
C54 C 0.6506(15) 0.5133(9) 0.3929(5) 0.127(9) Uani 1 d . .
H54A H 0.6341(15) 0.4761(9) 0.3903(5) 0.153 Uiso 1 calc R .
H54B H 0.6293(15) 0.5251(9) 0.4212(5) 0.153 Uiso 1 calc R .
C55 C 0.4929(14) 0.5391(8) 0.3714(6) 0.100(6) Uani 1 d . .
H55A H 0.4779(14) 0.5583(8) 0.3977(6) 0.120 Uiso 1 calc R .
H55B H 0.4706(14) 0.5028(8) 0.3751(6) 0.120 Uiso 1 calc R .
C56 C 0.4365(15) 0.5647(8) 0.3332(7) 0.117(7) Uani 1 d . .
H56A H 0.3652(15) 0.5681(8) 0.3403(7) 0.141 Uiso 1 calc R .
H56B H 0.4633(15) 0.6000(8) 0.3283(7) 0.141 Uiso 1 calc R .
C57 C 0.4386(16) 0.5624(8) 0.2565(7) 0.117(7) Uani 1 d . .
H57A H 0.4554(16) 0.5402(8) 0.2321(7) 0.140 Uiso 1 calc R .
H57B H 0.4845(16) 0.5924(8) 0.2569(7) 0.140 Uiso 1 calc R .
C58 C 0.3212(14) 0.5829(7) 0.2530(6) 0.097(5) Uani 1 d . .
H58A H 0.3071(14) 0.6085(7) 0.2754(6) 0.117 Uiso 1 calc R .
H58B H 0.3098(14) 0.5996(7) 0.2253(6) 0.117 Uiso 1 calc R .
C59 C 0.1624(19) 0.5579(8) 0.2488(7) 0.117(7) Uani 1 d . .
H59A H 0.1591(19) 0.5950(8) 0.2565(7) 0.141 Uiso 1 calc R .
H59B H 0.1155(19) 0.5391(8) 0.2673(7) 0.141 Uiso 1 calc R .
C60 C 0.1271(11) 0.5522(6) 0.2039(7) 0.091(6) Uani 1 d . .
H60A H 0.0665(11) 0.5734(6) 0.2000(7) 0.109 Uiso 1 calc R .
H60B H 0.1787(11) 0.5659(6) 0.1847(7) 0.109 Uiso 1 calc R .
O1 O 0.1044(8) 0.4970(4) 0.1920(4) 0.089(3) Uani 1 d . .
O2 O 0.2593(8) 0.5398(4) 0.2575(3) 0.079(3) Uani 1 d . .
O3 O 0.4469(8) 0.5339(5) 0.2945(5) 0.108(4) Uani 1 d . .
O4 O 0.6001(10) 0.5402(5) 0.3634(4) 0.103(4) Uani 1 d . .
O5 O 0.7950(8) 0.5003(4) 0.3475(3) 0.083(3) Uani 1 d . .
O6 O 0.8732(6) 0.4217(3) 0.2947(3) 0.064(2) Uani 1 d . .
N7 N 0.2573(7) 0.2795(4) 0.1883(3) 0.039(2) Uani 1 d . .
N8 N 0.4443(8) 0.2378(4) 0.1689(3) 0.045(2) Uani 1 d . .
C61 C 0.0889(9) 0.3235(6) 0.2713(4) 0.060(4) Uani 1 d . .
H61 H 0.0434(9) 0.2954(6) 0.2696(4) 0.072 Uiso 1 calc R .
C62 C 0.0874(12) 0.3558(6) 0.3047(5) 0.081(5) Uani 1 d . .
H62 H 0.0370(12) 0.3521(6) 0.3254(5) 0.097 Uiso 1 calc R .
C63 C 0.1632(10) 0.3969(5) 0.3096(5) 0.058(3) Uani 1 d . .
C64 C 0.2274(10) 0.4071(5) 0.2777(5) 0.061(4) Uani 1 d . .
H64 H 0.2708(10) 0.4360(5) 0.2795(5) 0.073 Uiso 1 calc R .
C65 C 0.2299(9) 0.3742(4) 0.2407(4) 0.054(3) Uani 1 d . .
H65 H 0.2762(9) 0.3801(4) 0.2187(4) 0.065 Uiso 1 calc R .
C66 C 0.1589(9) 0.3318(5) 0.2386(4) 0.052(3) Uani 1 d . .
C67 C 0.1708(11) 0.2958(5) 0.2011(4) 0.053(3) Uani 1 d . .
C68 C 0.0776(9) 0.2776(5) 0.1790(5) 0.059(4) Uani 1 d . .
H68 H 0.0145(9) 0.2878(5) 0.1895(5) 0.071 Uiso 1 calc R .
C69 C 0.0833(11) 0.2472(6) 0.1448(5) 0.075(4) Uani 1 d . .
H69 H 0.0244(11) 0.2371(6) 0.1306(5) 0.090 Uiso 1 calc R .
C70 C 0.1830(11) 0.2290(5) 0.1288(4) 0.057(4) Uani 1 d . .
C71 C 0.2646(10) 0.2473(4) 0.1530(4) 0.043(3) Uani 1 d . .
C72 C 0.1906(13) 0.2010(6) 0.0929(4) 0.071(4) Uani 1 d . .
H72 H 0.1329(13) 0.1931(6) 0.0770(4) 0.085 Uiso 1 calc R .
C73 C 0.2839(14) 0.1836(6) 0.0792(4) 0.075(5) Uani 1 d . .
H73 H 0.2890(14) 0.1632(6) 0.0544(4) 0.090 Uiso 1 calc R .
C74 C 0.3750(10) 0.1973(5) 0.1035(3) 0.051(3) Uani 1 d . .
C75 C 0.3644(10) 0.2267(4) 0.1404(4) 0.050(3) Uani 1 d . .
C76 C 0.4745(12) 0.1792(5) 0.0933(4) 0.063(4) Uani 1 d . .
H76 H 0.4868(12) 0.1608(5) 0.0679(4) 0.076 Uiso 1 calc R .
C77 C 0.5498(11) 0.1893(4) 0.1210(4) 0.058(3) Uani 1 d . .
H77 H 0.6148(11) 0.1775(4) 0.1144(4) 0.069 Uiso 1 calc R .
C78 C 0.5347(10) 0.2166(4) 0.1591(4) 0.047(3) Uani 1 d . .
C79 C 0.6166(9) 0.2179(4) 0.1907(3) 0.045(3) Uani 1 d . .
C80 C 0.7181(10) 0.2152(5) 0.1765(4) 0.055(3) Uani 1 d . .
H80 H 0.7331(10) 0.2156(5) 0.1472(4) 0.066 Uiso 1 calc R .
C81 C 0.7987(11) 0.2118(5) 0.2082(5) 0.070(4) Uani 1 d . .
H81 H 0.8647(11) 0.2060(5) 0.1988(5) 0.085 Uiso 1 calc R .
C82 C 0.7811(9) 0.2168(5) 0.2509(4) 0.049(3) Uani 1 d . .
C83 C 0.6794(10) 0.2256(4) 0.2654(4) 0.055(3) Uani 1 d . .
H83 H 0.6651(10) 0.2304(4) 0.2945(4) 0.066 Uiso 1 calc R .
C84 C 0.6024(10) 0.2269(4) 0.2346(4) 0.049(3) Uani 1 d . .
H84 H 0.5370(10) 0.2343(4) 0.2440(4) 0.058 Uiso 1 calc R .
C85 C 0.8530(12) 0.2011(6) 0.3199(5) 0.083(5) Uani 1 d . .
H85A H 0.8985(12) 0.1719(6) 0.3260(5) 0.099 Uiso 1 calc R .
H85B H 0.7844(12) 0.1893(6) 0.3257(5) 0.099 Uiso 1 calc R .
C86 C 0.8783(13) 0.2474(6) 0.3495(4) 0.086(5) Uani 1 d . .
H86A H 0.8894(13) 0.2346(6) 0.3786(4) 0.104 Uiso 1 calc R .
H86B H 0.9399(13) 0.2646(6) 0.3398(4) 0.104 Uiso 1 calc R .
C87 C 0.8229(12) 0.3253(6) 0.3767(5) 0.079(5) Uani 1 d . .
H87A H 0.8854(12) 0.3419(6) 0.3674(5) 0.095 Uiso 1 calc R .
H87B H 0.8320(12) 0.3122(6) 0.4058(5) 0.095 Uiso 1 calc R .
C88 C 0.7352(16) 0.3647(7) 0.3749(6) 0.107(6) Uani 1 d . .
H88A H 0.7560(16) 0.3969(7) 0.3894(6) 0.129 Uiso 1 calc R .
H88B H 0.7228(16) 0.3736(7) 0.3450(6) 0.129 Uiso 1 calc R .
C89 C 0.6430(17) 0.3465(11) 0.4392(7) 0.145(9) Uani 1 d . .
H89A H 0.6647(17) 0.3808(11) 0.4499(7) 0.174 Uiso 1 calc R .
H89B H 0.6901(17) 0.3198(11) 0.4494(7) 0.174 Uiso 1 calc R .
C90 C 0.5334(23) 0.3338(11) 0.4552(7) 0.173(12) Uani 1 d . .
H90A H 0.5088(23) 0.3015(11) 0.4419(7) 0.208 Uiso 1 calc R .
H90B H 0.5329(23) 0.3292(11) 0.4862(7) 0.208 Uiso 1 calc R .
C91 C 0.3851(19) 0.3769(14) 0.4671(6) 0.185(14) Uani 1 d . .
H91A H 0.4005(19) 0.3764(14) 0.4977(6) 0.223 Uiso 1 calc R .
H91B H 0.3447(19) 0.3459(14) 0.4605(6) 0.223 Uiso 1 calc R .
C92 C 0.3271(16) 0.4265(11) 0.4559(6) 0.136(9) Uani 1 d . .
H92A H 0.2648(16) 0.4277(11) 0.4725(6) 0.163 Uiso 1 calc R .
H92B H 0.3672(16) 0.4573(11) 0.4634(6) 0.163 Uiso 1 calc R .
C93 C 0.2407(16) 0.4717(7) 0.4024(5) 0.104(6) Uani 1 d . .
H93A H 0.2725(16) 0.5047(7) 0.4109(5) 0.125 Uiso 1 calc R .
H93B H 0.1759(16) 0.4685(7) 0.4170(5) 0.125 Uiso 1 calc R .
C94 C 0.2273(14) 0.4691(8) 0.3539(5) 0.096(5) Uani 1 d . .
H94A H 0.2028(14) 0.5027(8) 0.3429(5) 0.115 Uiso 1 calc R .
H94B H 0.2911(14) 0.4609(8) 0.3400(5) 0.115 Uiso 1 calc R .
O7 O 0.1534(8) 0.4274(4) 0.3459(3) 0.088(3) Uani 1 d . .
O8 O 0.3042(11) 0.4278(6) 0.4121(4) 0.121(4) Uani 1 d . .
O9 O 0.4733(11) 0.3760(7) 0.4437(4) 0.131(5) Uani 1 d . .
O10 O 0.6396(10) 0.3467(5) 0.3941(4) 0.111(4) Uani 1 d . .
O11 O 0.7962(8) 0.2846(4) 0.3492(3) 0.087(3) Uani 1 d . .
O12 O 0.8611(6) 0.2144(4) 0.2770(3) 0.075(3) Uani 1 d . .
C1T C 0.6499(12) 0.1555(8) 0.4103(5) 0.225(14) Uiso 1 d GD .
C2T C 0.5988(13) 0.1946(5) 0.3875(5) 0.147(8) Uiso 1 d GD .
H2T H 0.6135(19) 0.2301(6) 0.3925(8) 0.177 Uiso 1 calc R .
C3T C 0.5258(12) 0.1807(7) 0.3573(5) 0.134(7) Uiso 1 d GD .
H3T H 0.4916(17) 0.2069(9) 0.3421(7) 0.160 Uiso 1 calc R .
C4T C 0.5039(13) 0.1277(8) 0.3499(5) 0.184(11) Uiso 1 d GD .
H4T H 0.4550(17) 0.1184(11) 0.3297(7) 0.220 Uiso 1 calc R .
C5T C 0.5550(19) 0.0886(5) 0.3726(8) 0.308(23) Uiso 1 d GD .
H5T H 0.5404(26) 0.0531(6) 0.3676(11) 0.370 Uiso 1 calc R .
C6T C 0.6281(17) 0.1025(7) 0.4028(7) 0.316(23) Uiso 1 d GD .
H6T H 0.6623(24) 0.0763(9) 0.4180(10) 0.380 Uiso 1 calc R .
C7T C 0.7175(16) 0.1683(13) 0.4417(7) 0.409(34) Uiso 1 d RD .
H7T1 H 0.7453(19) 0.1365(15) 0.4538(8) 0.614 Uiso 1 calc R .
H7T2 H 0.6838(20) 0.1881(15) 0.4638(6) 0.614 Uiso 1 calc R .
H7T3 H 0.7711(15) 0.1892(15) 0.4296(9) 0.614 Uiso 1 calc R .
N1A N 1.0370(16) 0.4070(11) 0.0219(7) 0.217(12) Uiso 1 d D .
C1A C 1.0923(24) 0.4582(12) 0.0396(9) 0.183(11) Uiso 1 d D .
O1A O 1.0031(31) 0.4141(18) -0.0117(12) 0.428(18) Uiso 1 d D .
O2A O 1.0408(32) 0.3706(15) 0.0434(13) 0.428(18) Uiso 1 d 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'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N2 Cu1 N6 129.7(4) . . ?
N2 Cu1 N5 135.1(4) . . ?
N6 Cu1 N5 82.5(4) . . ?
N2 Cu1 N1 80.4(4) . . ?
N6 Cu1 N1 103.4(4) . . ?
N5 Cu1 N1 126.9(3) . . ?
N3 Cu2 N7 132.6(4) . . ?
N3 Cu2 N8 127.7(4) . . ?
N7 Cu2 N8 84.8(4) . . ?
N3 Cu2 N4 81.4(4) . . ?
N7 Cu2 N4 104.0(4) . . ?
N8 Cu2 N4 130.3(3) . . ?
F5 P1 F6 90.8(9) . . ?
F5 P1 F3 83.4(9) . . ?
F6 P1 F3 174.1(9) . . ?
F5 P1 F2 174.5(11) . . ?
F6 P1 F2 83.9(9) . . ?
F3 P1 F2 101.9(9) . . ?
F5 P1 F1 100.7(9) . . ?
F6 P1 F1 96.3(8) . . ?
F3 P1 F1 83.5(8) . . ?
F2 P1 F1 81.6(8) . . ?
F5 P1 F4 93.6(9) . . ?
F6 P1 F4 90.4(8) . . ?
F3 P1 F4 91.3(8) . . ?
F2 P1 F4 84.7(9) . . ?
F1 P1 F4 164.1(8) . . ?
F15 P2 F13 88.2(13) . . ?
F15 P2 F11 109.2(14) . . ?
F13 P2 F11 85.9(12) . . ?
F15 P2 F16 90.2(13) . . ?
F13 P2 F16 177.3(15) . . ?
F11 P2 F16 92.6(12) . . ?
F15 P2 F14 90.8(12) . . ?
F13 P2 F14 95.9(12) . . ?
F11 P2 F14 160.0(13) . . ?
F16 P2 F14 86.4(12) . . ?
F15 P2 F12 168.2(15) . . ?
F13 P2 F12 98.7(14) . . ?
F11 P2 F12 81.0(12) . . ?
F16 P2 F12 83.2(12) . . ?
F14 P2 F12 79.1(12) . . ?
C7 N1 C11 118.8(10) . . ?
C7 N1 Cu1 129.1(7) . . ?
C11 N1 Cu1 110.2(7) . . ?
C12 N2 N3 119.2(9) . . ?
C12 N2 Cu1 118.4(7) . . ?
N3 N2 Cu1 122.1(6) . . ?
C15 N3 N2 118.4(9) . . ?
C15 N3 Cu2 117.8(8) . . ?
N2 N3 Cu2 123.7(6) . . ?
C20 N4 C16 115.5(10) . . ?
C20 N4 Cu2 131.1(8) . . ?
C16 N4 Cu2 111.7(7) . . ?
C6 C1 C2 118.7(22) . . ?
C3 C2 C1 124.1(25) . . ?
C3 C2 C4 30.3(13) . . ?
C1 C2 C4 93.9(15) . . ?
C4 C3 C2 112.1(23) . . ?
C3 C4 C5 133.3(24) . . ?
C3 C4 C2 37.6(16) . . ?
C5 C4 C2 96.2(15) . . ?
C6 C5 C4 120.2(18) . . ?
C5 C6 C1 110.8(15) . . ?
C5 C6 C7 123.5(14) . . ?
C1 C6 C7 125.6(15) . . ?
N1 C7 C8 121.5(12) . . ?
N1 C7 C6 117.8(10) . . ?
C8 C7 C6 120.6(12) . . ?
C9 C8 C7 120.2(14) . . ?
C8 C9 C10 121.0(14) . . ?
C9 C10 C11 117.3(13) . . ?
N1 C11 C10 121.2(12) . . ?
N1 C11 C12 115.4(9) . . ?
C10 C11 C12 123.4(12) . . ?
N2 C12 C13 123.5(11) . . ?
N2 C12 C11 113.9(9) . . ?
C13 C12 C11 122.5(11) . . ?
C14 C13 C12 119.5(11) . . ?
C13 C14 C15 116.0(10) . . ?
N3 C15 C14 123.2(10) . . ?
N3 C15 C16 113.4(10) . . ?
C14 C15 C16 122.9(10) . . ?
N4 C16 C17 125.1(13) . . ?
N4 C16 C15 114.7(9) . . ?
C17 C16 C15 120.2(13) . . ?
C18 C17 C16 116.6(15) . . ?
C17 C18 C19 120.6(13) . . ?
C18 C19 C20 119.2(14) . . ?
N4 C20 C19 122.9(13) . . ?
N4 C20 C21 115.3(11) . . ?
C19 C20 C21 121.7(12) . . ?
C22 C21 C26 121.7(13) . . ?
C22 C21 C20 122.0(13) . . ?
C26 C21 C20 116.3(13) . . ?
C23 C22 C21 121.4(14) . . ?
C22 C23 C24 121.8(14) . . ?
C25 C24 C23 115.0(15) . . ?
C24 C25 C26 124.4(17) . . ?
C25 C26 C21 115.2(16) . . ?
C37 N5 C33 118.9(9) . . ?
C37 N5 Cu1 111.3(7) . . ?
C33 N5 Cu1 129.7(8) . . ?
C44 N6 C41 118.2(10) . . ?
C44 N6 Cu1 128.7(8) . . ?
C41 N6 Cu1 111.6(8) . . ?
C28 C27 C32 121.4(13) . . ?
C27 C28 C29 123.1(12) . . ?
O1 C29 C30 125.9(14) . . ?
O1 C29 C28 115.7(12) . . ?
C30 C29 C28 118.4(12) . . ?
C29 C30 C31 120.4(13) . . ?
C30 C31 C32 121.0(11) . . ?
C27 C32 C31 115.6(12) . . ?
C27 C32 C33 123.1(12) . . ?
C31 C32 C33 121.1(11) . . ?
N5 C33 C32 123.0(11) . . ?
N5 C33 C34 122.6(12) . . ?
C32 C33 C34 114.4(13) . . ?
C35 C34 C33 115.7(13) . . ?
C34 C35 C36 122.7(12) . . ?
C38 C36 C37 123.8(13) . . ?
C38 C36 C35 121.6(13) . . ?
C37 C36 C35 114.2(12) . . ?
N5 C37 C41 118.0(10) . . ?
N5 C37 C36 125.5(11) . . ?
C41 C37 C36 116.5(11) . . ?
C36 C38 C39 120.5(13) . . ?
C38 C39 C40 119.1(12) . . ?
C41 C40 C39 119.5(12) . . ?
C41 C40 C42 117.7(11) . . ?
C39 C40 C42 122.7(11) . . ?
N6 C41 C40 123.2(12) . . ?
N6 C41 C37 116.6(10) . . ?
C40 C41 C37 120.1(11) . . ?
C43 C42 C40 118.2(12) . . ?
C44 C43 C42 120.4(13) . . ?
N6 C44 C43 122.0(12) . . ?
N6 C44 C45 116.8(11) . . ?
C43 C44 C45 121.1(13) . . ?
C50 C45 C46 118.2(11) . . ?
C50 C45 C44 120.9(11) . . ?
C46 C45 C44 120.8(11) . . ?
C47 C46 C45 118.9(12) . . ?
C48 C47 C46 121.5(12) . . ?
C47 C48 O6 125.8(11) . . ?
C47 C48 C49 120.1(12) . . ?
O6 C48 C49 114.1(11) . . ?
C48 C49 C50 118.5(11) . . ?
C45 C50 C49 122.5(10) . . ?
C52 C51 O6 107.9(12) . . ?
C51 C52 O5 108.7(12) . . ?
O5 C53 C54 105.2(13) . . ?
O4 C54 C53 112.5(16) . . ?
O4 C55 C56 109.4(15) . . ?
O3 C56 C55 111.7(14) . . ?
O3 C57 C58 107.2(16) . . ?
O2 C58 C57 107.9(15) . . ?
O2 C59 C60 116.4(15) . . ?
O1 C60 C59 113.1(14) . . ?
C29 O1 C60 121.3(11) . . ?
C58 O2 C59 105.6(13) . . ?
C57 O3 C56 115.0(14) . . ?
C54 O4 C55 111.4(16) . . ?
C53 O5 C52 112.3(12) . . ?
C48 O6 C51 119.7(10) . . ?
C67 N7 C71 120.2(10) . . ?
C67 N7 Cu2 129.1(8) . . ?
C71 N7 Cu2 110.1(8) . . ?
C78 N8 C75 116.5(10) . . ?
C78 N8 Cu2 133.6(8) . . ?
C75 N8 Cu2 109.9(8) . . ?
C62 C61 C66 119.4(14) . . ?
C61 C62 C63 121.1(14) . . ?
C64 C63 O7 124.4(13) . . ?
C64 C63 C62 119.9(13) . . ?
O7 C63 C62 115.1(13) . . ?
C63 C64 C65 120.4(13) . . ?
C64 C65 C66 117.6(12) . . ?
C61 C66 C65 121.2(13) . . ?
C61 C66 C67 123.3(12) . . ?
C65 C66 C67 115.3(12) . . ?
N7 C67 C68 119.9(12) . . ?
N7 C67 C66 122.4(11) . . ?
C68 C67 C66 117.7(13) . . ?
C69 C68 C67 120.6(13) . . ?
C68 C69 C70 120.3(12) . . ?
C72 C70 C71 125.0(15) . . ?
C72 C70 C69 121.0(14) . . ?
C71 C70 C69 113.8(12) . . ?
N7 C71 C70 125.1(12) . . ?
N7 C71 C75 119.1(10) . . ?
C70 C71 C75 115.7(11) . . ?
C70 C72 C73 119.9(14) . . ?
C72 C73 C74 120.1(12) . . ?
C75 C74 C76 116.9(11) . . ?
C75 C74 C73 118.4(13) . . ?
C76 C74 C73 124.5(11) . . ?
C74 C75 N8 123.9(12) . . ?
C74 C75 C71 120.3(11) . . ?
N8 C75 C71 115.8(10) . . ?
C77 C76 C74 118.7(11) . . ?
C76 C77 C78 122.5(13) . . ?
N8 C78 C77 121.3(12) . . ?
N8 C78 C79 119.9(10) . . ?
C77 C78 C79 118.5(12) . . ?
C84 C79 C80 116.1(11) . . ?
C84 C79 C78 124.1(11) . . ?
C80 C79 C78 119.5(10) . . ?
C79 C80 C81 119.1(11) . . ?
C82 C81 C80 122.2(13) . . ?
O12 C82 C81 117.1(11) . . ?
O12 C82 C83 123.9(11) . . ?
C81 C82 C83 119.0(12) . . ?
C84 C83 C82 117.9(11) . . ?
C79 C84 C83 124.7(12) . . ?
O12 C85 C86 112.4(13) . . ?
O11 C86 C85 109.4(12) . . ?
O11 C87 C88 105.6(13) . . ?
O10 C88 C87 115.8(13) . . ?
O10 C89 C90 106.8(18) . . ?
O9 C90 C89 107.0(21) . . ?
O9 C91 C92 108.8(23) . . ?
O8 C92 C91 110.8(19) . . ?
O8 C93 C94 104.2(13) . . ?
O7 C94 C93 106.1(16) . . ?
C63 O7 C94 118.9(12) . . ?
C92 O8 C93 110.6(16) . . ?
C91 O9 C90 111.3(19) . . ?
C89 O10 C88 112.3(16) . . ?
C87 O11 C86 106.9(11) . . ?
C82 O12 C85 122.5(11) . . ?
C7T C1T C2T 121.0 . . ?
C7T C1T C6T 118.9 . . ?
C2T C1T C6T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
O2A N1A O1A 132.5(52) . . ?
O2A N1A C1A 115.9(30) . . ?
O1A N1A C1A 111.6(29) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.965(8) . ?
Cu1 N6 1.999(9) . ?
Cu1 N5 2.016(8) . ?
Cu1 N1 2.096(9) . ?
Cu2 N3 1.975(9) . ?
Cu2 N7 2.028(9) . ?
Cu2 N8 2.050(9) . ?
Cu2 N4 2.098(9) . ?
P1 F5 1.509(14) . ?
P1 F6 1.510(13) . ?
P1 F3 1.533(13) . ?
P1 F2 1.539(14) . ?
P1 F1 1.552(12) . ?
P1 F4 1.579(13) . ?
P2 F15 1.48(2) . ?
P2 F13 1.53(2) . ?
P2 F11 1.535(15) . ?
P2 F16 1.56(2) . ?
P2 F14 1.59(2) . ?
P2 F12 1.59(2) . ?
N1 C7 1.338(14) . ?
N1 C11 1.367(14) . ?
N2 C12 1.296(13) . ?
N2 N3 1.371(12) . ?
N3 C15 1.338(13) . ?
N4 C20 1.317(14) . ?
N4 C16 1.368(15) . ?
C1 C6 1.37(2) . ?
C1 C2 1.48(3) . ?
C2 C3 1.31(4) . ?
C2 C4 1.99(4) . ?
C3 C4 1.08(3) . ?
C4 C5 1.41(2) . ?
C5 C6 1.36(2) . ?
C6 C7 1.45(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.33(2) . ?
C9 C10 1.39(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.51(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.35(2) . ?
C14 C15 1.395(15) . ?
C15 C16 1.54(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.34(2) . ?
C18 C19 1.37(2) . ?
C19 C20 1.38(2) . ?
C20 C21 1.53(2) . ?
C21 C22 1.35(2) . ?
C21 C26 1.44(2) . ?
C22 C23 1.29(2) . ?
C23 C24 1.50(2) . ?
C24 C25 1.34(2) . ?
C25 C26 1.41(2) . ?
N5 C37 1.351(14) . ?
N5 C33 1.36(2) . ?
N6 C44 1.37(2) . ?
N6 C41 1.377(13) . ?
C27 C28 1.35(2) . ?
C27 C32 1.40(2) . ?
C28 C29 1.38(2) . ?
C29 O1 1.317(15) . ?
C29 C30 1.37(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.44(2) . ?
C32 C33 1.45(2) . ?
C33 C34 1.46(2) . ?
C34 C35 1.41(2) . ?
C35 C36 1.45(2) . ?
C36 C38 1.33(2) . ?
C36 C37 1.42(2) . ?
C37 C41 1.40(2) . ?
C38 C39 1.36(2) . ?
C39 C40 1.43(2) . ?
C40 C41 1.40(2) . ?
C40 C42 1.44(2) . ?
C42 C43 1.40(2) . ?
C43 C44 1.39(2) . ?
C44 C45 1.45(2) . ?
C45 C50 1.34(2) . ?
C45 C46 1.42(2) . ?
C46 C47 1.40(2) . ?
C47 C48 1.33(2) . ?
C48 O6 1.379(14) . ?
C48 C49 1.40(2) . ?
C49 C50 1.40(2) . ?
C51 C52 1.42(2) . ?
C51 O6 1.455(15) . ?
C52 O5 1.49(2) . ?
C53 O5 1.42(2) . ?
C53 C54 1.59(3) . ?
C54 O4 1.32(2) . ?
C55 O4 1.44(2) . ?
C55 C56 1.55(2) . ?
C56 O3 1.44(2) . ?
C57 O3 1.39(2) . ?
C57 C58 1.64(3) . ?
C58 O2 1.37(2) . ?
C59 O2 1.38(2) . ?
C59 C60 1.48(2) . ?
C60 O1 1.47(2) . ?
N7 C67 1.28(2) . ?
N7 C71 1.370(13) . ?
N8 C78 1.342(14) . ?
N8 C75 1.404(14) . ?
C61 C62 1.32(2) . ?
C61 C66 1.39(2) . ?
C62 C63 1.45(2) . ?
C63 C64 1.33(2) . ?
C63 O7 1.37(2) . ?
C64 C65 1.42(2) . ?
C65 C66 1.42(2) . ?
C66 C67 1.49(2) . ?
C67 C68 1.48(2) . ?
C68 C69 1.31(2) . ?
C69 C70 1.48(2) . ?
C70 C72 1.33(2) . ?
C70 C71 1.39(2) . ?
C71 C75 1.47(2) . ?
C72 C73 1.37(2) . ?
C73 C74 1.46(2) . ?
C74 C75 1.37(2) . ?
C74 C76 1.43(2) . ?
C76 C77 1.34(2) . ?
C77 C78 1.39(2) . ?
C78 C79 1.46(2) . ?
C79 C84 1.396(15) . ?
C79 C80 1.41(2) . ?
C80 C81 1.45(2) . ?
C81 C82 1.35(2) . ?
C82 O12 1.332(14) . ?
C82 C83 1.43(2) . ?
C83 C84 1.40(2) . ?
C85 O12 1.38(2) . ?
C85 C86 1.53(2) . ?
C86 O11 1.43(2) . ?
C87 O11 1.38(2) . ?
C87 C88 1.53(2) . ?
C88 O10 1.47(2) . ?
C89 O10 1.40(2) . ?
C89 C90 1.56(3) . ?
C90 O9 1.38(2) . ?
C91 O9 1.37(2) . ?
C91 C92 1.51(3) . ?
C92 O8 1.40(2) . ?
C93 O8 1.42(2) . ?
C93 C94 1.52(2) . ?
C94 O7 1.46(2) . ?
C1T C7T 1.36 . ?
C1T C2T 1.39 . ?
C1T C6T 1.39 . ?
C2T C3T 1.39 . ?
C3T C4T 1.39 . ?
C4T C5T 1.39 . ?
C5T C6T 1.39 . ?
N1A O2A 1.14(3) . ?
N1A O1A 1.15(3) . ?
N1A C1A 1.58(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C7 174.8(11) . . . . ?
N6 Cu1 N1 C7 46.0(11) . . . . ?
N5 Cu1 N1 C7 -44.7(12) . . . . ?
N2 Cu1 N1 C11 11.3(8) . . . . ?
N6 Cu1 N1 C11 -117.4(8) . . . . ?
N5 Cu1 N1 C11 151.9(7) . . . . ?
N6 Cu1 N2 C12 89.4(9) . . . . ?
N5 Cu1 N2 C12 -144.1(7) . . . . ?
N1 Cu1 N2 C12 -10.1(8) . . . . ?
N6 Cu1 N2 N3 -85.3(8) . . . . ?
N5 Cu1 N2 N3 41.2(10) . . . . ?
N1 Cu1 N2 N3 175.2(8) . . . . ?
C12 N2 N3 C15 -4.9(15) . . . . ?
Cu1 N2 N3 C15 169.8(8) . . . . ?
C12 N2 N3 Cu2 177.2(7) . . . . ?
Cu1 N2 N3 Cu2 -8.1(11) . . . . ?
N7 Cu2 N3 C15 102.3(9) . . . . ?
N8 Cu2 N3 C15 -133.9(8) . . . . ?
N4 Cu2 N3 C15 1.2(8) . . . . ?
N7 Cu2 N3 N2 -79.7(9) . . . . ?
N8 Cu2 N3 N2 44.0(9) . . . . ?
N4 Cu2 N3 N2 179.2(8) . . . . ?
N3 Cu2 N4 C20 169.9(11) . . . . ?
N7 Cu2 N4 C20 38.1(11) . . . . ?
N8 Cu2 N4 C20 -57.1(12) . . . . ?
N3 Cu2 N4 C16 5.3(8) . . . . ?
N7 Cu2 N4 C16 -126.5(8) . . . . ?
N8 Cu2 N4 C16 138.3(8) . . . . ?
C6 C1 C2 C3 0.7(37) . . . . ?
C6 C1 C2 C4 -1.9(22) . . . . ?
C1 C2 C3 C4 -5.2(44) . . . . ?
C4 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 10.8(52) . . . . ?
C2 C3 C4 C2 0.0 . . . . ?
C3 C2 C4 C3 0.0 . . . . ?
C1 C2 C4 C3 175.7(37) . . . . ?
C3 C2 C4 C5 -172.1(37) . . . . ?
C1 C2 C4 C5 3.6(19) . . . . ?
C3 C4 C5 C6 -11.5(46) . . . . ?
C2 C4 C5 C6 -4.8(22) . . . . ?
C4 C5 C6 C1 4.3(23) . . . . ?
C4 C5 C6 C7 -172.8(16) . . . . ?
C2 C1 C6 C5 -0.7(24) . . . . ?
C2 C1 C6 C7 176.4(16) . . . . ?
C11 N1 C7 C8 -1.0(18) . . . . ?
Cu1 N1 C7 C8 -163.3(9) . . . . ?
C11 N1 C7 C6 176.3(11) . . . . ?
Cu1 N1 C7 C6 14.1(17) . . . . ?
C5 C6 C7 N1 53.0(20) . . . . ?
C1 C6 C7 N1 -123.7(16) . . . . ?
C5 C6 C7 C8 -129.7(16) . . . . ?
C1 C6 C7 C8 53.6(22) . . . . ?
N1 C7 C8 C9 1.9(21) . . . . ?
C6 C7 C8 C9 -175.4(15) . . . . ?
C7 C8 C9 C10 -2.8(24) . . . . ?
C8 C9 C10 C11 2.8(22) . . . . ?
C7 N1 C11 C10 1.2(16) . . . . ?
Cu1 N1 C11 C10 166.5(9) . . . . ?
C7 N1 C11 C12 -176.7(10) . . . . ?
Cu1 N1 C11 C12 -11.3(11) . . . . ?
C9 C10 C11 N1 -2.0(18) . . . . ?
C9 C10 C11 C12 175.7(12) . . . . ?
N3 N2 C12 C13 4.3(16) . . . . ?
Cu1 N2 C12 C13 -170.6(9) . . . . ?
N3 N2 C12 C11 -178.5(8) . . . . ?
Cu1 N2 C12 C11 6.6(12) . . . . ?
N1 C11 C12 N2 3.9(14) . . . . ?
C10 C11 C12 N2 -173.9(10) . . . . ?
N1 C11 C12 C13 -178.8(10) . . . . ?
C10 C11 C12 C13 3.4(17) . . . . ?
N2 C12 C13 C14 -2.0(18) . . . . ?
C11 C12 C13 C14 -179.0(10) . . . . ?
C12 C13 C14 C15 0.3(17) . . . . ?
N2 N3 C15 C14 3.4(16) . . . . ?
Cu2 N3 C15 C14 -178.5(9) . . . . ?
N2 N3 C15 C16 175.1(9) . . . . ?
Cu2 N3 C15 C16 -6.8(13) . . . . ?
C13 C14 C15 N3 -1.1(18) . . . . ?
C13 C14 C15 C16 -172.0(11) . . . . ?
C20 N4 C16 C17 0.9(18) . . . . ?
Cu2 N4 C16 C17 168.1(12) . . . . ?
C20 N4 C16 C15 -177.4(10) . . . . ?
Cu2 N4 C16 C15 -10.1(12) . . . . ?
N3 C15 C16 N4 11.4(15) . . . . ?
C14 C15 C16 N4 -176.9(11) . . . . ?
N3 C15 C16 C17 -166.9(12) . . . . ?
C14 C15 C16 C17 4.8(19) . . . . ?
N4 C16 C17 C18 -0.2(23) . . . . ?
C15 C16 C17 C18 178.0(13) . . . . ?
C16 C17 C18 C19 -1.6(24) . . . . ?
C17 C18 C19 C20 2.6(24) . . . . ?
C16 N4 C20 C19 0.2(17) . . . . ?
Cu2 N4 C20 C19 -164.0(10) . . . . ?
C16 N4 C20 C21 177.0(10) . . . . ?
Cu2 N4 C20 C21 12.9(16) . . . . ?
C18 C19 C20 N4 -1.8(21) . . . . ?
C18 C19 C20 C21 -178.5(13) . . . . ?
N4 C20 C21 C22 48.3(16) . . . . ?
C19 C20 C21 C22 -134.8(14) . . . . ?
N4 C20 C21 C26 -132.4(12) . . . . ?
C19 C20 C21 C26 44.5(17) . . . . ?
C26 C21 C22 C23 4.8(19) . . . . ?
C20 C21 C22 C23 -175.9(11) . . . . ?
C21 C22 C23 C24 1.3(20) . . . . ?
C22 C23 C24 C25 -4.2(22) . . . . ?
C23 C24 C25 C26 0.9(25) . . . . ?
C24 C25 C26 C21 4.6(23) . . . . ?
C22 C21 C26 C25 -7.6(18) . . . . ?
C20 C21 C26 C25 173.1(11) . . . . ?
N2 Cu1 N5 C37 -141.1(7) . . . . ?
N6 Cu1 N5 C37 0.3(7) . . . . ?
N1 Cu1 N5 C37 101.5(7) . . . . ?
N2 Cu1 N5 C33 41.8(10) . . . . ?
N6 Cu1 N5 C33 -176.8(9) . . . . ?
N1 Cu1 N5 C33 -75.6(10) . . . . ?
N2 Cu1 N6 C44 -47.8(11) . . . . ?
N5 Cu1 N6 C44 167.0(10) . . . . ?
N1 Cu1 N6 C44 40.8(10) . . . . ?
N2 Cu1 N6 C41 146.5(7) . . . . ?
N5 Cu1 N6 C41 1.3(7) . . . . ?
N1 Cu1 N6 C41 -124.9(7) . . . . ?
C32 C27 C28 C29 -0.8(21) . . . . ?
C27 C28 C29 O1 -178.8(13) . . . . ?
C27 C28 C29 C30 2.3(21) . . . . ?
O1 C29 C30 C31 179.6(13) . . . . ?
C28 C29 C30 C31 -1.7(20) . . . . ?
C29 C30 C31 C32 -0.4(20) . . . . ?
C28 C27 C32 C31 -1.3(18) . . . . ?
C28 C27 C32 C33 -175.4(12) . . . . ?
C30 C31 C32 C27 1.9(17) . . . . ?
C30 C31 C32 C33 176.1(12) . . . . ?
C37 N5 C33 C32 -174.3(10) . . . . ?
Cu1 N5 C33 C32 2.6(15) . . . . ?
C37 N5 C33 C34 3.9(15) . . . . ?
Cu1 N5 C33 C34 -179.2(8) . . . . ?
C27 C32 C33 N5 -152.9(11) . . . . ?
C31 C32 C33 N5 33.4(16) . . . . ?
C27 C32 C33 C34 28.8(16) . . . . ?
C31 C32 C33 C34 -144.9(11) . . . . ?
N5 C33 C34 C35 -3.4(18) . . . . ?
C32 C33 C34 C35 174.9(12) . . . . ?
C33 C34 C35 C36 3.5(21) . . . . ?
C34 C35 C36 C38 -176.7(15) . . . . ?
C34 C35 C36 C37 -3.8(20) . . . . ?
C33 N5 C37 C41 175.5(9) . . . . ?
Cu1 N5 C37 C41 -2.0(12) . . . . ?
C33 N5 C37 C36 -4.4(15) . . . . ?
Cu1 N5 C37 C36 178.1(9) . . . . ?
C38 C36 C37 N5 177.0(13) . . . . ?
C35 C36 C37 N5 4.3(17) . . . . ?
C38 C36 C37 C41 -2.9(18) . . . . ?
C35 C36 C37 C41 -175.6(11) . . . . ?
C37 C36 C38 C39 -2.1(24) . . . . ?
C35 C36 C38 C39 170.1(15) . . . . ?
C36 C38 C39 C40 2.3(24) . . . . ?
C38 C39 C40 C41 2.3(21) . . . . ?
C38 C39 C40 C42 -176.2(14) . . . . ?
C44 N6 C41 C40 5.4(16) . . . . ?
Cu1 N6 C41 C40 172.8(9) . . . . ?
C44 N6 C41 C37 -170.2(10) . . . . ?
Cu1 N6 C41 C37 -2.8(12) . . . . ?
C39 C40 C41 N6 177.2(11) . . . . ?
C42 C40 C41 N6 -4.1(18) . . . . ?
C39 C40 C41 C37 -7.3(18) . . . . ?
C42 C40 C41 C37 171.3(11) . . . . ?
N5 C37 C41 N6 3.3(15) . . . . ?
C36 C37 C41 N6 -176.8(9) . . . . ?
N5 C37 C41 C40 -172.5(10) . . . . ?
C36 C37 C41 C40 7.5(16) . . . . ?
C41 C40 C42 C43 -0.1(19) . . . . ?
C39 C40 C42 C43 178.5(13) . . . . ?
C40 C42 C43 C44 2.9(21) . . . . ?
C41 N6 C44 C43 -2.4(17) . . . . ?
Cu1 N6 C44 C43 -167.3(10) . . . . ?
C41 N6 C44 C45 -178.9(10) . . . . ?
Cu1 N6 C44 C45 16.2(16) . . . . ?
C42 C43 C44 N6 -1.7(21) . . . . ?
C42 C43 C44 C45 174.7(12) . . . . ?
N6 C44 C45 C50 55.2(15) . . . . ?
C43 C44 C45 C50 -121.3(14) . . . . ?
N6 C44 C45 C46 -128.6(12) . . . . ?
C43 C44 C45 C46 54.8(17) . . . . ?
C50 C45 C46 C47 -2.7(16) . . . . ?
C44 C45 C46 C47 -178.9(12) . . . . ?
C45 C46 C47 C48 -0.9(18) . . . . ?
C46 C47 C48 O6 -174.7(11) . . . . ?
C46 C47 C48 C49 3.4(19) . . . . ?
C47 C48 C49 C50 -2.4(17) . . . . ?
O6 C48 C49 C50 175.9(10) . . . . ?
C46 C45 C50 C49 3.7(16) . . . . ?
C44 C45 C50 C49 180.0(12) . . . . ?
C48 C49 C50 C45 -1.3(17) . . . . ?
O6 C51 C52 O5 -63.7(15) . . . . ?
O5 C53 C54 O4 -61.5(21) . . . . ?
O4 C55 C56 O3 66.3(20) . . . . ?
O3 C57 C58 O2 -53.2(20) . . . . ?
O2 C59 C60 O1 72.4(18) . . . . ?
C30 C29 O1 C60 21.1(23) . . . . ?
C28 C29 O1 C60 -157.7(14) . . . . ?
C59 C60 O1 C29 -97.4(18) . . . . ?
C57 C58 O2 C59 -172.6(15) . . . . ?
C60 C59 O2 C58 93.3(17) . . . . ?
C58 C57 O3 C56 -67.6(20) . . . . ?
C55 C56 O3 C57 -153.6(17) . . . . ?
C53 C54 O4 C55 -171.9(15) . . . . ?
C56 C55 O4 C54 -172.9(16) . . . . ?
C54 C53 O5 C52 -164.4(13) . . . . ?
C51 C52 O5 C53 -177.7(13) . . . . ?
C47 C48 O6 C51 12.8(18) . . . . ?
C49 C48 O6 C51 -165.4(11) . . . . ?
C52 C51 O6 C48 160.8(12) . . . . ?
N3 Cu2 N7 C67 -48.8(11) . . . . ?
N8 Cu2 N7 C67 172.5(10) . . . . ?
N4 Cu2 N7 C67 42.2(10) . . . . ?
N3 Cu2 N7 C71 139.7(7) . . . . ?
N8 Cu2 N7 C71 1.0(7) . . . . ?
N4 Cu2 N7 C71 -129.2(7) . . . . ?
N3 Cu2 N8 C78 38.6(11) . . . . ?
N7 Cu2 N8 C78 -179.3(10) . . . . ?
N4 Cu2 N8 C78 -75.3(10) . . . . ?
N3 Cu2 N8 C75 -139.9(6) . . . . ?
N7 Cu2 N8 C75 2.2(7) . . . . ?
N4 Cu2 N8 C75 106.1(7) . . . . ?
C66 C61 C62 C63 -5.4(20) . . . . ?
C61 C62 C63 C64 8.9(20) . . . . ?
C61 C62 C63 O7 -179.6(12) . . . . ?
O7 C63 C64 C65 -177.9(12) . . . . ?
C62 C63 C64 C65 -7.2(19) . . . . ?
C63 C64 C65 C66 2.6(18) . . . . ?
C62 C61 C66 C65 0.7(18) . . . . ?
C62 C61 C66 C67 176.0(12) . . . . ?
C64 C65 C66 C61 0.9(17) . . . . ?
C64 C65 C66 C67 -174.8(10) . . . . ?
C71 N7 C67 C68 3.0(15) . . . . ?
Cu2 N7 C67 C68 -167.8(8) . . . . ?
C71 N7 C67 C66 -178.6(10) . . . . ?
Cu2 N7 C67 C66 10.7(16) . . . . ?
C61 C66 C67 N7 -132.8(12) . . . . ?
C65 C66 C67 N7 42.8(15) . . . . ?
C61 C66 C67 C68 45.6(16) . . . . ?
C65 C66 C67 C68 -138.8(11) . . . . ?
N7 C67 C68 C69 -3.9(18) . . . . ?
C66 C67 C68 C69 177.6(12) . . . . ?
C67 C68 C69 C70 2.3(19) . . . . ?
C68 C69 C70 C72 -175.9(13) . . . . ?
C68 C69 C70 C71 -0.2(18) . . . . ?
C67 N7 C71 C70 -0.8(16) . . . . ?
Cu2 N7 C71 C70 171.5(9) . . . . ?
C67 N7 C71 C75 -176.5(10) . . . . ?
Cu2 N7 C71 C75 -4.2(11) . . . . ?
C72 C70 C71 N7 174.8(12) . . . . ?
C69 C70 C71 N7 -0.7(16) . . . . ?
C72 C70 C71 C75 -9.4(17) . . . . ?
C69 C70 C71 C75 175.2(10) . . . . ?
C71 C70 C72 C73 6.2(21) . . . . ?
C69 C70 C72 C73 -178.7(12) . . . . ?
C70 C72 C73 C74 -1.7(21) . . . . ?
C72 C73 C74 C75 1.2(19) . . . . ?
C72 C73 C74 C76 176.8(13) . . . . ?
C76 C74 C75 N8 -2.6(17) . . . . ?
C73 C74 C75 N8 173.3(10) . . . . ?
C76 C74 C75 C71 179.3(10) . . . . ?
C73 C74 C75 C71 -4.7(17) . . . . ?
C78 N8 C75 C74 -1.8(15) . . . . ?
Cu2 N8 C75 C74 177.0(9) . . . . ?
C78 N8 C75 C71 176.3(9) . . . . ?
Cu2 N8 C75 C71 -4.9(11) . . . . ?
N7 C71 C75 C74 -175.5(10) . . . . ?
C70 C71 C75 C74 8.4(15) . . . . ?
N7 C71 C75 N8 6.3(14) . . . . ?
C70 C71 C75 N8 -169.8(9) . . . . ?
C75 C74 C76 C77 3.5(18) . . . . ?
C73 C74 C76 C77 -172.2(12) . . . . ?
C74 C76 C77 C78 0.0(19) . . . . ?
C75 N8 C78 C77 5.5(14) . . . . ?
Cu2 N8 C78 C77 -173.0(8) . . . . ?
C75 N8 C78 C79 -168.7(9) . . . . ?
Cu2 N8 C78 C79 12.8(15) . . . . ?
C76 C77 C78 N8 -4.8(17) . . . . ?
C76 C77 C78 C79 169.5(11) . . . . ?
N8 C78 C79 C84 17.6(16) . . . . ?
C77 C78 C79 C84 -156.8(11) . . . . ?
N8 C78 C79 C80 -155.7(10) . . . . ?
C77 C78 C79 C80 29.9(15) . . . . ?
C84 C79 C80 C81 11.4(17) . . . . ?
C78 C79 C80 C81 -174.7(10) . . . . ?
C79 C80 C81 C82 -7.2(19) . . . . ?
C80 C81 C82 O12 -178.4(11) . . . . ?
C80 C81 C82 C83 0.2(20) . . . . ?
O12 C82 C83 C84 -179.5(11) . . . . ?
C81 C82 C83 C84 2.1(18) . . . . ?
C80 C79 C84 C83 -9.7(17) . . . . ?
C78 C79 C84 C83 176.7(10) . . . . ?
C82 C83 C84 C79 3.0(17) . . . . ?
O12 C85 C86 O11 74.5(17) . . . . ?
O11 C87 C88 O10 68.7(19) . . . . ?
O10 C89 C90 O9 -66.5(26) . . . . ?
O9 C91 C92 O8 59.6(27) . . . . ?
O8 C93 C94 O7 77.5(17) . . . . ?
C64 C63 O7 C94 -9.9(20) . . . . ?
C62 C63 O7 C94 179.0(12) . . . . ?
C93 C94 O7 C63 -145.6(13) . . . . ?
C91 C92 O8 C93 174.0(20) . . . . ?
C94 C93 O8 C92 177.3(17) . . . . ?
C92 C91 O9 C90 175.0(21) . . . . ?
C89 C90 O9 C91 -161.3(21) . . . . ?
C90 C89 O10 C88 172.8(17) . . . . ?
C87 C88 O10 C89 74.1(21) . . . . ?
C88 C87 O11 C86 178.7(13) . . . . ?
C85 C86 O11 C87 179.6(13) . . . . ?
C81 C82 O12 C85 -157.6(13) . . . . ?
C83 C82 O12 C85 24.0(19) . . . . ?
C86 C85 O12 C82 -112.6(15) . . . . ?
C7T C1T C2T C3T -176.2 . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C7T C1T C6T C5T 176.3 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
