#------------------------------------------------------------------------------
#$Date: 2018-10-05 14:19:55 +0200 (Fri 05 de Oct de 2018) $
#$Revision: 211332 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007302.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_7007302
loop_
_publ_author_name
'Jensen, Michael P.'
'Que, Emily L.'
'Shan, Xiaopeng'
'Rybak-Akimova, Elena'
'Que, Jr, Lawrence'
_publ_section_title
;
 Spectroscopic and kinetic studies of the reaction of [CuI(6-PhTPA)]+
 with O2.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3523
_journal_page_last               3527
_journal_paper_doi               10.1039/b603285k
_journal_year                    2006
_chemical_formula_moiety         'C56 H55 Cu2 F12 N8 O2 P2'
_chemical_formula_sum            'C56 H55 Cu2 F12 N8 O2 P2'
_chemical_formula_weight         1289.10
_chemical_name_common            01165
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.038(4)
_cell_angle_beta                 100.387(4)
_cell_angle_gamma                102.307(4)
_cell_formula_units_Z            2
_cell_length_a                   10.731(3)
_cell_length_b                   11.893(3)
_cell_length_c                   23.132(6)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     2824.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.052
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20654
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9925
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+4.300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                6758
_reflns_number_total             9925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603285k.txt
_cod_data_source_block           01165
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Cu1 Cu 0.93466(7) 0.16631(6) 0.26174(3) 0.0448(2) Uani 1 1 d . . .
Cu2 Cu 1.21130(7) 0.21005(6) 0.23518(3) 0.0443(2) Uani 1 1 d . . .
N1 N 0.7318(4) 0.0520(4) 0.23681(19) 0.0394(10) Uani 1 1 d . . .
C1 C 0.7129(5) 0.1722(5) 0.3465(3) 0.0464(14) Uani 1 1 d . . .
H1A H 0.7157 0.2187 0.3144 0.056 Uiso 1 1 calc R . .
N2 N 0.9208(4) 0.3354(4) 0.2683(2) 0.0411(10) Uani 1 1 d . . .
C2 C 0.7344(6) 0.2242(6) 0.4040(3) 0.0576(17) Uani 1 1 d . . .
H2A H 0.7503 0.3059 0.4112 0.069 Uiso 1 1 calc R . .
N3 N 1.1513(4) 0.3399(4) 0.19986(19) 0.0391(10) Uani 1 1 d . . .
C3 C 0.7323(6) 0.1548(7) 0.4510(3) 0.0660(19) Uani 1 1 d . . .
H3A H 0.7483 0.1894 0.4903 0.079 Uiso 1 1 calc R . .
N4 N 0.8751(4) 0.1808(4) 0.16701(19) 0.0411(10) Uani 1 1 d . . .
C4 C 0.7073(6) 0.0374(7) 0.4403(3) 0.0635(18) Uani 1 1 d . . .
H4A H 0.7063 -0.0092 0.4724 0.076 Uiso 1 1 calc R . .
C5 C 0.6834(6) -0.0144(6) 0.3834(3) 0.0518(15) Uani 1 1 d . . .
H5A H 0.6640 -0.0963 0.3766 0.062 Uiso 1 1 calc R . .
C6 C 0.6874(5) 0.0520(5) 0.3360(2) 0.0414(13) Uani 1 1 d . . .
C7 C 0.6601(5) -0.0021(4) 0.2744(2) 0.0392(12) Uani 1 1 d . . .
C8 C 0.5627(5) -0.1008(5) 0.2549(3) 0.0466(14) Uani 1 1 d . . .
H8A H 0.5169 -0.1405 0.2821 0.056 Uiso 1 1 calc R . .
C9 C 0.5327(6) -0.1407(5) 0.1958(3) 0.0531(15) Uani 1 1 d . . .
H9A H 0.4644 -0.2068 0.1816 0.064 Uiso 1 1 calc R . .
C10 C 0.6025(6) -0.0840(5) 0.1582(3) 0.0525(15) Uani 1 1 d . . .
H10A H 0.5818 -0.1097 0.1173 0.063 Uiso 1 1 calc R . .
C11 C 0.7041(5) 0.0113(5) 0.1794(2) 0.0420(13) Uani 1 1 d . . .
C12 C 0.7891(6) 0.0704(5) 0.1397(2) 0.0460(13) Uani 1 1 d . . .
H12A H 0.8431 0.0181 0.1284 0.055 Uiso 1 1 calc R . .
H12B H 0.7331 0.0845 0.1031 0.055 Uiso 1 1 calc R . .
C13 C 0.7975(5) 0.2709(5) 0.1691(2) 0.0432(13) Uani 1 1 d . . .
H13A H 0.7094 0.2339 0.1749 0.052 Uiso 1 1 calc R . .
H13B H 0.7880 0.3045 0.1307 0.052 Uiso 1 1 calc R . .
C14 C 0.8592(5) 0.3667(5) 0.2178(2) 0.0406(12) Uani 1 1 d . . .
C15 C 0.8469(6) 0.4791(5) 0.2124(3) 0.0515(15) Uani 1 1 d . . .
H15A H 0.8023 0.4993 0.1765 0.062 Uiso 1 1 calc R . .
C16 C 0.9001(6) 0.5621(5) 0.2596(3) 0.0606(17) Uani 1 1 d . . .
H16A H 0.8918 0.6396 0.2566 0.073 Uiso 1 1 calc R . .
C17 C 0.9648(6) 0.5313(5) 0.3106(3) 0.0594(17) Uani 1 1 d . . .
H17A H 1.0032 0.5870 0.3435 0.071 Uiso 1 1 calc R . .
C18 C 0.9731(6) 0.4181(5) 0.3133(3) 0.0491(14) Uani 1 1 d . . .
H18A H 1.0181 0.3969 0.3488 0.059 Uiso 1 1 calc R . .
C19 C 0.9746(6) 0.2133(5) 0.1297(2) 0.0468(14) Uani 1 1 d . . .
H19A H 0.9299 0.2123 0.0882 0.056 Uiso 1 1 calc R . .
H19B H 1.0283 0.1550 0.1310 0.056 Uiso 1 1 calc R . .
C20 C 1.0622(5) 0.3311(5) 0.1495(2) 0.0434(13) Uani 1 1 d . . .
C21 C 1.0474(6) 0.4259(6) 0.1190(3) 0.0547(16) Uani 1 1 d . . .
H21A H 0.9872 0.4166 0.0826 0.066 Uiso 1 1 calc R . .
C22 C 1.1208(6) 0.5340(6) 0.1419(3) 0.0577(17) Uani 1 1 d . . .
H22A H 1.1119 0.5999 0.1214 0.069 Uiso 1 1 calc R . .
C23 C 1.2067(6) 0.5454(5) 0.1946(3) 0.0555(16) Uani 1 1 d . . .
H23A H 1.2556 0.6195 0.2120 0.067 Uiso 1 1 calc R . .
C24 C 1.2207(5) 0.4477(5) 0.2217(3) 0.0449(13) Uani 1 1 d . . .
H24A H 1.2823 0.4560 0.2576 0.054 Uiso 1 1 calc R . .
N31 N 1.3319(4) 0.1592(4) 0.17348(19) 0.0391(10) Uani 1 1 d . . .
C31 C 1.4890(6) 0.4465(5) 0.1477(3) 0.0488(14) Uani 1 1 d . . .
H31A H 1.4671 0.4379 0.1057 0.059 Uiso 1 1 calc R . .
N32 N 1.3053(4) 0.2057(4) 0.3195(2) 0.0403(10) Uani 1 1 d . . .
C32 C 1.5373(6) 0.5555(5) 0.1774(3) 0.0539(15) Uani 1 1 d . . .
H32A H 1.5469 0.6215 0.1557 0.065 Uiso 1 1 calc R . .
N33 N 1.0139(4) 0.0807(4) 0.3232(2) 0.0416(11) Uani 1 1 d . . .
C33 C 1.5715(6) 0.5691(6) 0.2380(3) 0.0594(17) Uani 1 1 d . . .
H33A H 1.6043 0.6443 0.2581 0.071 Uiso 1 1 calc R . .
N34 N 1.1773(4) 0.0176(4) 0.2353(2) 0.0411(10) Uani 1 1 d . . .
C34 C 1.5583(6) 0.4732(6) 0.2699(3) 0.0537(15) Uani 1 1 d . . .
H34A H 1.5825 0.4825 0.3117 0.064 Uiso 1 1 calc R . .
C35 C 1.5100(5) 0.3647(5) 0.2408(3) 0.0442(13) Uani 1 1 d . . .
H35A H 1.5021 0.2993 0.2629 0.053 Uiso 1 1 calc R . .
C36 C 1.4722(5) 0.3485(5) 0.1792(2) 0.0415(13) Uani 1 1 d . . .
C37 C 1.4163(5) 0.2320(5) 0.1477(2) 0.0413(13) Uani 1 1 d . . .
C38 C 1.4481(6) 0.1991(6) 0.0951(3) 0.0499(14) Uani 1 1 d . . .
H38A H 1.5060 0.2521 0.0774 0.060 Uiso 1 1 calc R . .
C39 C 1.3950(7) 0.0888(6) 0.0685(3) 0.0580(17) Uani 1 1 d . . .
H39A H 1.4153 0.0650 0.0321 0.070 Uiso 1 1 calc R . .
C40 C 1.3122(7) 0.0132(6) 0.0951(3) 0.0572(16) Uani 1 1 d . . .
H40A H 1.2760 -0.0639 0.0780 0.069 Uiso 1 1 calc R . .
C41 C 1.2826(6) 0.0516(5) 0.1473(2) 0.0451(13) Uani 1 1 d . . .
C42 C 1.1873(6) -0.0283(5) 0.1758(3) 0.0532(15) Uani 1 1 d . . .
H42A H 1.1003 -0.0437 0.1498 0.064 Uiso 1 1 calc R . .
H42B H 1.2138 -0.1028 0.1790 0.064 Uiso 1 1 calc R . .
C43 C 1.0573(6) -0.0529(5) 0.2498(3) 0.0495(14) Uani 1 1 d . . .
H43A H 1.0590 -0.1357 0.2449 0.059 Uiso 1 1 calc R . .
H43B H 0.9808 -0.0410 0.2219 0.059 Uiso 1 1 calc R . .
C44 C 1.0437(5) -0.0222(5) 0.3117(3) 0.0450(13) Uani 1 1 d . . .
C45 C 1.0674(6) -0.0932(6) 0.3563(3) 0.0628(18) Uani 1 1 d . . .
H45A H 1.0847 -0.1665 0.3471 0.075 Uiso 1 1 calc R . .
C46 C 1.0660(6) -0.0580(8) 0.4136(3) 0.072(2) Uani 1 1 d . . .
H46A H 1.0807 -0.1065 0.4443 0.087 Uiso 1 1 calc R . .
C47 C 1.0428(6) 0.0496(8) 0.4254(3) 0.068(2) Uani 1 1 d . . .
H47A H 1.0455 0.0785 0.4648 0.082 Uiso 1 1 calc R . .
C48 C 1.0158(5) 0.1146(6) 0.3793(3) 0.0511(15) Uani 1 1 d . . .
H48A H 0.9974 0.1876 0.3878 0.061 Uiso 1 1 calc R . .
C49 C 1.2943(5) 0.0110(5) 0.2794(3) 0.0466(14) Uani 1 1 d . . .
H49A H 1.3700 0.0202 0.2596 0.056 Uiso 1 1 calc R . .
H49B H 1.2804 -0.0666 0.2939 0.056 Uiso 1 1 calc R . .
C50 C 1.3259(5) 0.1009(5) 0.3315(2) 0.0405(12) Uani 1 1 d . . .
C51 C 1.3805(6) 0.0811(6) 0.3879(3) 0.0527(15) Uani 1 1 d . . .
H51A H 1.3916 0.0059 0.3958 0.063 Uiso 1 1 calc R . .
C52 C 1.4189(6) 0.1700(6) 0.4327(3) 0.0587(17) Uani 1 1 d . . .
H52A H 1.4581 0.1577 0.4714 0.070 Uiso 1 1 calc R . .
C53 C 1.3985(6) 0.2768(6) 0.4195(3) 0.0556(16) Uani 1 1 d . . .
H53A H 1.4243 0.3400 0.4492 0.067 Uiso 1 1 calc R . .
C54 C 1.3413(6) 0.2917(5) 0.3638(3) 0.0472(14) Uani 1 1 d . . .
H54A H 1.3261 0.3657 0.3558 0.057 Uiso 1 1 calc R . .
P1 P 1.35351(16) 0.68663(13) 0.38664(7) 0.0467(4) Uani 1 1 d . . .
F1 F 1.4191(5) 0.8147(4) 0.4159(2) 0.1001(16) Uani 1 1 d . . .
F2 F 1.4803(5) 0.6834(5) 0.3618(2) 0.1080(17) Uani 1 1 d . . .
F3 F 1.2959(5) 0.7364(4) 0.32776(19) 0.0936(15) Uani 1 1 d . . .
F4 F 1.2263(4) 0.6952(4) 0.41095(18) 0.0784(12) Uani 1 1 d . . .
F5 F 1.2866(5) 0.5606(3) 0.35815(19) 0.0859(13) Uani 1 1 d . . .
F6 F 1.4107(4) 0.6395(4) 0.44586(18) 0.0810(12) Uani 1 1 d . . .
P2 P 0.30979(16) 0.68363(13) 0.02282(6) 0.0454(4) Uani 1 1 d D . .
F11 F 0.3028(4) 0.7378(3) 0.08665(14) 0.0732(12) Uani 1 1 d D A .
F12 F 0.4651(9) 0.6902(14) 0.0410(5) 0.088(5) Uiso 0.33 1 d PD A 1
F13 F 0.3440(15) 0.8100(7) 0.0011(5) 0.067(3) Uiso 0.33 1 d PD A 1
F14 F 0.1594(9) 0.6744(14) 0.0056(5) 0.092(5) Uiso 0.33 1 d PD A 1
F15 F 0.2842(14) 0.5583(7) 0.0462(5) 0.065(4) Uiso 0.33 1 d PD A 1
F12' F 0.4607(8) 0.7421(12) 0.0344(4) 0.047(2) Uiso 0.33 1 d PD A 2
F13' F 0.2753(14) 0.7953(7) -0.0080(4) 0.039(2) Uiso 0.33 1 d PD A 2
F14' F 0.1535(7) 0.6249(11) 0.0104(4) 0.039(2) Uiso 0.33 1 d PD B 2
F15' F 0.3370(13) 0.5714(7) 0.0520(4) 0.034(2) Uiso 0.33 1 d PD A 2
F12" F 0.4338(10) 0.7869(9) 0.0246(4) 0.058(3) Uiso 0.33 1 d PD A 3
F13" F 0.2207(13) 0.7694(10) -0.0062(4) 0.070(4) Uiso 0.33 1 d PD C 3
F14" F 0.1799(11) 0.5864(10) 0.0197(5) 0.075(4) Uiso 0.33 1 d PD A 3
F15" F 0.3963(15) 0.6023(12) 0.0513(5) 0.092(5) Uiso 0.33 1 d PD A 3
F16 F 0.3149(4) 0.6310(3) -0.04129(14) 0.0671(10) Uani 1 1 d D A .
O1T O 0.9017(5) -0.1542(5) 0.0928(2) 0.0821(15) Uiso 1 1 d . D .
C2T C 0.8418(10) -0.2632(8) 0.1100(4) 0.098(3) Uiso 1 1 d . . .
C3T C 0.791(2) -0.3473(18) 0.0639(10) 0.095(6) Uiso 0.50 1 d P D 1
C3T' C 0.748(2) -0.3140(17) 0.0403(9) 0.089(5) Uiso 0.50 1 d P D 2
C4T C 0.8393(11) -0.2874(10) 0.0068(5) 0.114(3) Uiso 1 1 d . . .
C5T C 0.9124(11) -0.1641(9) 0.0309(5) 0.111(3) Uiso 1 1 d . D .
O1S O 0.8981(14) -0.2686(13) 0.4812(7) 0.108(4) Uiso 0.50 1 d P E 1
C2S C 0.9188(18) -0.3646(15) 0.5175(8) 0.082(5) Uiso 0.50 1 d P E 1
C3S C 0.8067(17) -0.4393(15) 0.5076(8) 0.077(5) Uiso 0.50 1 d P E 1
O1S' O 0.9097(15) -0.2937(13) 0.4504(7) 0.115(5) Uiso 0.50 1 d P E 2
C2S' C 0.9443(14) -0.3726(12) 0.4856(7) 0.063(4) Uiso 0.50 1 d P E 2
C3S' C 0.823(2) -0.465(2) 0.4818(11) 0.106(7) Uiso 0.50 1 d P E 2
C4S C 0.7201(11) -0.4326(9) 0.4437(5) 0.112(3) Uiso 1 1 d . . .
C5S C 0.7740(13) -0.3076(11) 0.4332(6) 0.130(4) Uiso 1 1 d . E .
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'
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'
Cu Cu 0.3201 1.2651 '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'
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
N33 Cu1 N2 128.05(19) . . ?
N33 Cu1 N4 147.36(19) . . ?
N2 Cu1 N4 82.61(17) . . ?
N33 Cu1 N1 100.29(17) . . ?
N2 Cu1 N1 108.78(17) . . ?
N4 Cu1 N1 75.59(16) . . ?
N3 Cu2 N32 127.89(18) . . ?
N3 Cu2 N31 103.14(17) . . ?
N32 Cu2 N31 108.45(17) . . ?
N3 Cu2 N34 146.29(18) . . ?
N32 Cu2 N34 82.35(17) . . ?
N31 Cu2 N34 75.80(16) . . ?
C11 N1 C7 119.3(4) . . ?
C11 N1 Cu1 111.1(4) . . ?
C7 N1 Cu1 126.5(3) . . ?
C2 C1 C6 120.1(6) . . ?
C18 N2 C14 117.8(5) . . ?
C18 N2 Cu1 129.1(4) . . ?
C14 N2 Cu1 112.9(4) . . ?
C1 C2 C3 119.3(6) . . ?
C20 N3 C24 116.9(5) . . ?
C20 N3 Cu2 125.1(4) . . ?
C24 N3 Cu2 116.9(4) . . ?
C4 C3 C2 120.1(6) . . ?
C12 N4 C19 107.0(4) . . ?
C12 N4 C13 109.7(4) . . ?
C19 N4 C13 110.5(4) . . ?
C12 N4 Cu1 108.4(3) . . ?
C19 N4 Cu1 120.5(3) . . ?
C13 N4 Cu1 100.4(3) . . ?
C3 C4 C5 120.7(6) . . ?
C4 C5 C6 120.6(6) . . ?
C5 C6 C1 119.1(5) . . ?
C5 C6 C7 121.4(5) . . ?
C1 C6 C7 119.5(5) . . ?
N1 C7 C8 121.0(5) . . ?
N1 C7 C6 117.0(4) . . ?
C8 C7 C6 122.0(5) . . ?
C9 C8 C7 119.5(6) . . ?
C10 C9 C8 119.0(5) . . ?
C9 C10 C11 120.3(6) . . ?
N1 C11 C10 120.8(5) . . ?
N1 C11 C12 117.7(5) . . ?
C10 C11 C12 121.4(5) . . ?
N4 C12 C11 113.4(4) . . ?
N4 C13 C14 112.7(4) . . ?
N2 C14 C15 121.6(5) . . ?
N2 C14 C13 116.3(5) . . ?
C15 C14 C13 122.0(5) . . ?
C14 C15 C16 119.4(6) . . ?
C17 C16 C15 119.3(6) . . ?
C16 C17 C18 118.4(6) . . ?
N2 C18 C17 123.5(6) . . ?
N4 C19 C20 112.6(4) . . ?
N3 C20 C21 122.1(6) . . ?
N3 C20 C19 116.4(5) . . ?
C21 C20 C19 121.4(5) . . ?
C22 C21 C20 119.4(6) . . ?
C23 C22 C21 119.3(6) . . ?
C22 C23 C24 118.7(6) . . ?
N3 C24 C23 123.5(6) . . ?
C41 N31 C37 117.9(5) . . ?
C41 N31 Cu2 112.1(3) . . ?
C37 N31 Cu2 126.4(3) . . ?
C32 C31 C36 120.2(6) . . ?
C50 N32 C54 118.2(5) . . ?
C50 N32 Cu2 113.6(4) . . ?
C54 N32 Cu2 128.0(4) . . ?
C33 C32 C31 120.5(6) . . ?
C48 N33 C44 117.6(5) . . ?
C48 N33 Cu1 117.7(4) . . ?
C44 N33 Cu1 123.4(4) . . ?
C32 C33 C34 120.1(6) . . ?
C42 N34 C43 107.3(4) . . ?
C42 N34 C49 110.3(4) . . ?
C43 N34 C49 111.2(4) . . ?
C42 N34 Cu2 106.8(3) . . ?
C43 N34 Cu2 121.9(3) . . ?
C49 N34 Cu2 99.0(3) . . ?
C35 C34 C33 119.8(6) . . ?
C34 C35 C36 121.3(6) . . ?
C35 C36 C31 118.0(5) . . ?
C35 C36 C37 121.6(5) . . ?
C31 C36 C37 120.4(5) . . ?
N31 C37 C38 121.8(5) . . ?
N31 C37 C36 116.1(5) . . ?
C38 C37 C36 122.1(5) . . ?
C39 C38 C37 119.3(6) . . ?
C40 C39 C38 119.4(6) . . ?
C39 C40 C41 118.7(6) . . ?
N31 C41 C40 122.9(6) . . ?
N31 C41 C42 117.6(5) . . ?
C40 C41 C42 119.5(5) . . ?
N34 C42 C41 114.0(4) . . ?
N34 C43 C44 112.2(5) . . ?
N33 C44 C45 121.1(6) . . ?
N33 C44 C43 117.2(5) . . ?
C45 C44 C43 121.6(6) . . ?
C46 C45 C44 120.3(7) . . ?
C45 C46 C47 118.1(6) . . ?
C48 C47 C46 119.0(7) . . ?
N33 C48 C47 123.7(7) . . ?
N34 C49 C50 113.8(4) . . ?
N32 C50 C51 121.0(5) . . ?
N32 C50 C49 115.9(5) . . ?
C51 C50 C49 123.0(5) . . ?
C52 C51 C50 120.4(6) . . ?
C53 C52 C51 117.8(6) . . ?
C54 C53 C52 119.9(6) . . ?
N32 C54 C53 122.7(6) . . ?
F5 P1 F2 91.6(3) . . ?
F5 P1 F6 91.2(2) . . ?
F2 P1 F6 91.1(3) . . ?
F5 P1 F4 90.1(3) . . ?
F2 P1 F4 177.6(3) . . ?
F6 P1 F4 90.4(2) . . ?
F5 P1 F3 89.8(3) . . ?
F2 P1 F3 89.4(3) . . ?
F6 P1 F3 178.9(3) . . ?
F4 P1 F3 89.1(3) . . ?
F5 P1 F1 179.0(3) . . ?
F2 P1 F1 89.4(3) . . ?
F6 P1 F1 88.9(3) . . ?
F4 P1 F1 88.9(3) . . ?
F3 P1 F1 90.1(3) . . ?
F15" P2 F14 134.4(7) . . ?
F15" P2 F15' 24.4(5) . . ?
F14 P2 F15' 110.1(6) . . ?
F15" P2 F12' 67.5(6) . . ?
F14 P2 F12' 157.9(6) . . ?
F15' P2 F12' 91.7(5) . . ?
F15" P2 F16 90.0(4) . . ?
F14 P2 F16 92.1(4) . . ?
F15' P2 F16 92.4(3) . . ?
F12' P2 F16 90.9(4) . . ?
F15" P2 F14" 91.6(6) . . ?
F14 P2 F14" 43.2(6) . . ?
F15' P2 F14" 67.5(5) . . ?
F12' P2 F14" 159.0(6) . . ?
F16 P2 F14" 87.3(4) . . ?
F15" P2 F15 44.0(6) . . ?
F14 P2 F15 90.4(6) . . ?
F15' P2 F15 19.7(5) . . ?
F12' P2 F15 111.4(6) . . ?
F16 P2 F15 91.8(4) . . ?
F14" P2 F15 47.8(6) . . ?
F15" P2 F13 132.8(6) . . ?
F14 P2 F13 92.8(6) . . ?
F15' P2 F13 157.1(6) . . ?
F12' P2 F13 65.4(5) . . ?
F16 P2 F13 88.6(4) . . ?
F14" P2 F13 135.5(6) . . ?
F15 P2 F13 176.7(6) . . ?
F15" P2 F12" 92.3(6) . . ?
F14 P2 F12" 133.0(6) . . ?
F15' P2 F12" 116.3(6) . . ?
F12' P2 F12" 24.9(4) . . ?
F16 P2 F12" 93.2(4) . . ?
F14" P2 F12" 176.1(6) . . ?
F15 P2 F12" 136.0(6) . . ?
F13 P2 F12" 40.8(5) . . ?
F15" P2 F11 91.1(4) . . ?
F14 P2 F11 87.1(4) . . ?
F15' P2 F11 88.5(3) . . ?
F12' P2 F11 89.6(4) . . ?
F16 P2 F11 178.9(2) . . ?
F14" P2 F11 92.5(4) . . ?
F15 P2 F11 88.9(4) . . ?
F13 P2 F11 90.7(4) . . ?
F12" P2 F11 86.9(4) . . ?
F15" P2 F13' 158.0(6) . . ?
F14 P2 F13' 67.5(6) . . ?
F15' P2 F13' 177.5(6) . . ?
F12' P2 F13' 90.8(5) . . ?
F16 P2 F13' 87.1(3) . . ?
F14" P2 F13' 110.0(6) . . ?
F15 P2 F13' 157.8(6) . . ?
F13 P2 F13' 25.5(4) . . ?
F12" P2 F13' 66.2(5) . . ?
F11 P2 F13' 91.9(3) . . ?
F15" P2 F12 44.3(6) . . ?
F14 P2 F12 178.7(7) . . ?
F15' P2 F12 68.7(6) . . ?
F12' P2 F12 23.4(5) . . ?
F16 P2 F12 87.7(4) . . ?
F14" P2 F12 135.6(6) . . ?
F15 P2 F12 88.3(6) . . ?
F13 P2 F12 88.5(6) . . ?
F12" P2 F12 48.3(5) . . ?
F11 P2 F12 93.1(4) . . ?
F13' P2 F12 113.8(6) . . ?
C2T O1T C5T 111.0(7) . . ?
C3T C2T O1T 114.1(12) . . ?
C3T C2T C3T' 27.4(10) . . ?
O1T C2T C3T' 94.9(9) . . ?
C2T C3T C4T 103.9(13) . . ?
C4T C3T' C2T 100.3(13) . . ?
C3T' C4T C5T 104.1(11) . . ?
C3T' C4T C3T 29.6(10) . . ?
C5T C4T C3T 105.0(10) . . ?
O1T C5T C4T 105.3(8) . . ?
C2S O1S C5S 110.5(13) . . ?
C3S C2S O1S 105.6(16) . . ?
C2S C3S C4S 112.3(15) . . ?
C2S' O1S' C5S 113.7(14) . . ?
O1S' C2S' C3S' 105.8(15) . . ?
C4S C3S' C2S' 108.0(16) . . ?
C3S' C4S C5S 105.4(13) . . ?
C3S' C4S C3S 26.7(10) . . ?
C5S C4S C3S 100.7(10) . . ?
O1S' C5S C4S 103.5(11) . . ?
O1S' C5S O1S 31.0(8) . . ?
C4S C5S O1S 104.1(10) . . ?
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 N33 1.966(4) . ?
Cu1 N2 2.048(5) . ?
Cu1 N4 2.196(4) . ?
Cu1 N1 2.264(4) . ?
Cu2 N3 1.958(4) . ?
Cu2 N32 2.037(5) . ?
Cu2 N31 2.233(4) . ?
Cu2 N34 2.240(4) . ?
N1 C11 1.346(7) . ?
N1 C7 1.361(7) . ?
C1 C2 1.396(8) . ?
C1 C6 1.396(8) . ?
N2 C18 1.345(7) . ?
N2 C14 1.346(7) . ?
C2 C3 1.400(10) . ?
N3 C20 1.352(7) . ?
N3 C24 1.358(7) . ?
C3 C4 1.365(10) . ?
N4 C12 1.470(7) . ?
N4 C19 1.493(7) . ?
N4 C13 1.493(7) . ?
C4 C5 1.379(9) . ?
C5 C6 1.387(8) . ?
C6 C7 1.484(8) . ?
C7 C8 1.387(7) . ?
C8 C9 1.380(8) . ?
C9 C10 1.362(9) . ?
C10 C11 1.391(8) . ?
C11 C12 1.507(8) . ?
C13 C14 1.511(8) . ?
C14 C15 1.381(8) . ?
C15 C16 1.384(9) . ?
C16 C17 1.367(10) . ?
C17 C18 1.372(9) . ?
C19 C20 1.507(8) . ?
C20 C21 1.383(8) . ?
C21 C22 1.378(9) . ?
C22 C23 1.370(9) . ?
C23 C24 1.372(8) . ?
N31 C41 1.341(7) . ?
N31 C37 1.357(7) . ?
C31 C32 1.382(8) . ?
C31 C36 1.405(8) . ?
N32 C50 1.346(7) . ?
N32 C54 1.351(7) . ?
C32 C33 1.377(9) . ?
N33 C48 1.333(7) . ?
N33 C44 1.355(7) . ?
C33 C34 1.386(9) . ?
N34 C42 1.483(7) . ?
N34 C43 1.484(7) . ?
N34 C49 1.487(7) . ?
C34 C35 1.372(8) . ?
C35 C36 1.400(8) . ?
C36 C37 1.480(8) . ?
C37 C38 1.381(8) . ?
C38 C39 1.377(9) . ?
C39 C40 1.376(9) . ?
C40 C41 1.381(8) . ?
C41 C42 1.510(8) . ?
C43 C44 1.498(8) . ?
C44 C45 1.390(8) . ?
C45 C46 1.373(10) . ?
C46 C47 1.377(11) . ?
C47 C48 1.376(9) . ?
C49 C50 1.507(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.381(9) . ?
C52 C53 1.375(9) . ?
C53 C54 1.361(8) . ?
P1 F5 1.569(4) . ?
P1 F2 1.576(5) . ?
P1 F6 1.579(4) . ?
P1 F4 1.587(4) . ?
P1 F3 1.589(4) . ?
P1 F1 1.592(4) . ?
P2 F15" 1.569(9) . ?
P2 F14 1.570(9) . ?
P2 F15' 1.586(7) . ?
P2 F12' 1.588(7) . ?
P2 F16 1.594(3) . ?
P2 F14" 1.597(8) . ?
P2 F15 1.598(8) . ?
P2 F13 1.599(8) . ?
P2 F12" 1.600(8) . ?
P2 F11 1.600(3) . ?
P2 F13' 1.619(7) . ?
P2 F12 1.627(9) . ?
O1T C2T 1.429(10) . ?
O1T C5T 1.459(11) . ?
C2T C3T 1.37(2) . ?
C2T C3T' 1.74(2) . ?
C3T C4T 1.65(2) . ?
C3T' C4T 1.35(2) . ?
C4T C5T 1.530(14) . ?
O1S C2S 1.48(2) . ?
O1S C5S 1.539(19) . ?
C2S C3S 1.31(2) . ?
C3S C4S 1.61(2) . ?
O1S' C2S' 1.343(19) . ?
O1S' C5S 1.409(18) . ?
C2S' C3S' 1.50(3) . ?
C3S' C4S 1.42(2) . ?
C4S C5S 1.525(15) . ?
