#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313484.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_4313484
loop_
_publ_author_name
'Sally Brooker'
'Janna D. Ewing'
'Tanya K. Ronson'
'Charles J. Harding'
'Jane Nelson'
'David J. Speed'
_publ_section_title
;
 Redox-Adaptable Copper Hosts. Pyridazine-Linked Cryptands Accommodate
 Copper in a Range of Redox States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2764
_journal_page_last               2773
_journal_paper_doi               10.1021/ic0261124
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C33 H54.5 B4 Cu2 F16 N15.5 O'
_chemical_formula_weight         1158.74
_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                 97.881(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.769(11)
_cell_length_b                   11.974(4)
_cell_length_c                   36.121(14)
_cell_measurement_temperature    163(2)
_cell_volume                     9755(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART area detector'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            63878
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   Semi-empirical(SADABS)
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11020
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0535
_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)+(0.0973P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                6597
_reflns_number_total             11020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261124rom20030109_095534_5.cif
_cod_data_source_block           cula
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C33 H54.50 B4 Cu2 F16 N15.50 O'
_cod_database_code               4313484
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
Cu1 Cu 0.17479(2) 0.47305(4) 0.082231(12) 0.03000(14) Uani 1 1 d . . .
Cu2 Cu 0.31866(2) 0.12761(4) 0.167196(12) 0.02736(13) Uani 1 1 d . . .
N1 N 0.16163(13) 0.3943(3) 0.12890(8) 0.0294(7) Uani 1 1 d . . .
N2 N 0.20643(13) 0.3645(2) 0.15537(8) 0.0277(7) Uani 1 1 d . . .
C2 C 0.19344(18) 0.3082(3) 0.18476(11) 0.0338(9) Uani 1 1 d . . .
C3 C 0.1356(2) 0.2787(4) 0.18922(13) 0.0478(11) Uani 1 1 d . . .
H3 H 0.1278 0.2366 0.2103 0.057 Uiso 1 1 calc R . .
C4 C 0.0910(2) 0.3113(4) 0.16302(14) 0.0535(13) Uani 1 1 d . . .
H4 H 0.0509 0.2947 0.1656 0.064 Uiso 1 1 calc R . .
C5 C 0.10505(18) 0.3697(3) 0.13226(12) 0.0373(9) Uani 1 1 d . . .
C6 C 0.06003(19) 0.4069(4) 0.10043(13) 0.0479(11) Uani 1 1 d . . .
H6A H 0.0445 0.3409 0.0857 0.057 Uiso 1 1 calc R . .
H6B H 0.0264 0.4432 0.1104 0.057 Uiso 1 1 calc R . .
N3 N 0.08632(14) 0.4862(3) 0.07585(9) 0.0372(8) Uani 1 1 d . . .
H3N H 0.0770 0.5581 0.0828 0.045 Uiso 1 1 calc R . .
C7 C 0.06494(19) 0.4732(4) 0.03550(12) 0.0512(12) Uani 1 1 d . . .
H7A H 0.0232 0.4980 0.0300 0.061 Uiso 1 1 calc R . .
H7B H 0.0671 0.3938 0.0281 0.061 Uiso 1 1 calc R . .
C8 C 0.1036(2) 0.5433(4) 0.01414(12) 0.0491(12) Uani 1 1 d . . .
H8A H 0.0944 0.6233 0.0173 0.059 Uiso 1 1 calc R . .
H8B H 0.0950 0.5253 -0.0128 0.059 Uiso 1 1 calc R . .
N4 N 0.16901(15) 0.5232(3) 0.02752(9) 0.0392(8) Uani 1 1 d . . .
N5 N 0.39729(14) 0.1194(3) 0.20240(9) 0.0340(8) Uani 1 1 d . . .
C9 C 0.40673(19) 0.2289(3) 0.22101(12) 0.0408(10) Uani 1 1 d . . .
H9A H 0.4208 0.2834 0.2036 0.049 Uiso 1 1 calc R . .
H9B H 0.4375 0.2220 0.2431 0.049 Uiso 1 1 calc R . .
C10 C 0.3498(2) 0.2698(3) 0.23312(11) 0.0405(10) Uani 1 1 d . . .
H10A H 0.3377 0.2189 0.2523 0.049 Uiso 1 1 calc R . .
H10B H 0.3559 0.3450 0.2444 0.049 Uiso 1 1 calc R . .
N6 N 0.30203(14) 0.2747(3) 0.20041(8) 0.0310(7) Uani 1 1 d . . .
H6N H 0.3071 0.3387 0.1866 0.037 Uiso 1 1 calc R . .
C11 C 0.24497(18) 0.2807(3) 0.21443(11) 0.0368(9) Uani 1 1 d . . .
H11A H 0.2474 0.3383 0.2343 0.044 Uiso 1 1 calc R . .
H11B H 0.2372 0.2081 0.2259 0.044 Uiso 1 1 calc R . .
N21 N 0.26394(13) 0.4606(2) 0.09193(8) 0.0270(7) Uani 1 1 d . . .
N22 N 0.28676(14) 0.3591(2) 0.08662(8) 0.0274(7) Uani 1 1 d . . .
C22 C 0.34374(16) 0.3393(3) 0.09821(10) 0.0264(8) Uani 1 1 d . . .
C23 C 0.38212(17) 0.4244(3) 0.11400(11) 0.0321(9) Uani 1 1 d . . .
H23 H 0.4232 0.4106 0.1213 0.039 Uiso 1 1 calc R . .
C24 C 0.35829(17) 0.5269(3) 0.11840(11) 0.0334(9) Uani 1 1 d . . .
H24 H 0.3825 0.5869 0.1287 0.040 Uiso 1 1 calc R . .
C25 C 0.29734(17) 0.5425(3) 0.10749(10) 0.0288(8) Uani 1 1 d . . .
C26 C 0.26633(17) 0.6498(3) 0.11338(12) 0.0359(9) Uani 1 1 d . . .
H26A H 0.2671 0.6619 0.1406 0.043 Uiso 1 1 calc R . .
H26B H 0.2883 0.7119 0.1035 0.043 Uiso 1 1 calc R . .
N23 N 0.20451(14) 0.6529(3) 0.09529(9) 0.0345(8) Uani 1 1 d . . .
H23N H 0.1807 0.6852 0.1113 0.041 Uiso 1 1 calc R . .
C27 C 0.1938(2) 0.7074(4) 0.05858(12) 0.0460(11) Uani 1 1 d . . .
H27A H 0.2206 0.7724 0.0584 0.055 Uiso 1 1 calc R . .
H27B H 0.1525 0.7354 0.0543 0.055 Uiso 1 1 calc R . .
C28 C 0.2038(2) 0.6276(4) 0.02668(12) 0.0463(11) Uani 1 1 d . . .
H28A H 0.1924 0.6655 0.0024 0.056 Uiso 1 1 calc R . .
H28B H 0.2465 0.6088 0.0288 0.056 Uiso 1 1 calc R . .
C29 C 0.44498(18) 0.0934(4) 0.17879(12) 0.0414(10) Uani 1 1 d . . .
H29A H 0.4844 0.1094 0.1930 0.050 Uiso 1 1 calc R . .
H29B H 0.4435 0.0133 0.1720 0.050 Uiso 1 1 calc R . .
C30 C 0.43572(17) 0.1637(4) 0.14413(11) 0.0382(10) Uani 1 1 d . . .
H30A H 0.4440 0.2429 0.1507 0.046 Uiso 1 1 calc R . .
H30B H 0.4634 0.1397 0.1268 0.046 Uiso 1 1 calc R . .
N26 N 0.37386(13) 0.1517(2) 0.12578(8) 0.0280(7) Uani 1 1 d . . .
H26N H 0.3745 0.0805 0.1156 0.034 Uiso 1 1 calc R . .
C31 C 0.36143(16) 0.2219(3) 0.09148(10) 0.0280(8) Uani 1 1 d . . .
H31A H 0.3973 0.2233 0.0788 0.034 Uiso 1 1 calc R . .
H31B H 0.3294 0.1861 0.0742 0.034 Uiso 1 1 calc R . .
N41 N 0.21999(14) 0.1451(3) 0.10388(9) 0.0317(7) Uani 1 1 d . . .
N42 N 0.24280(14) 0.0860(2) 0.13467(9) 0.0294(7) Uani 1 1 d . . .
C42 C 0.21730(18) -0.0074(3) 0.14423(12) 0.0352(9) Uani 1 1 d . . .
C43 C 0.1655(2) -0.0473(4) 0.12333(15) 0.0525(12) Uani 1 1 d . . .
H43 H 0.1467 -0.1131 0.1306 0.063 Uiso 1 1 calc R . .
C44 C 0.1426(2) 0.0105(4) 0.09254(15) 0.0534(13) Uani 1 1 d . . .
H44 H 0.1081 -0.0152 0.0772 0.064 Uiso 1 1 calc R . .
C45 C 0.17113(18) 0.1093(3) 0.08371(12) 0.0406(10) Uani 1 1 d . . .
C46 C 0.1476(2) 0.1728(4) 0.04891(13) 0.0490(12) Uani 1 1 d . . .
H46A H 0.1546 0.1281 0.0269 0.059 Uiso 1 1 calc R . .
H46B H 0.1042 0.1817 0.0480 0.059 Uiso 1 1 calc R . .
N43 N 0.17412(15) 0.2828(3) 0.04628(9) 0.0369(8) Uani 1 1 d . . .
H43N H 0.2136 0.2763 0.0560 0.044 Uiso 1 1 d R . .
C47 C 0.1696(2) 0.3224(4) 0.00722(11) 0.0434(11) Uani 1 1 d . . .
H47A H 0.1274 0.3240 -0.0039 0.052 Uiso 1 1 calc R . .
H47B H 0.1906 0.2695 -0.0075 0.052 Uiso 1 1 calc R . .
C48 C 0.1957(2) 0.4366(4) 0.00485(11) 0.0451(11) Uani 1 1 d . . .
H48A H 0.1903 0.4606 -0.0216 0.054 Uiso 1 1 calc R . .
H48B H 0.2389 0.4326 0.0134 0.054 Uiso 1 1 calc R . .
C49 C 0.39301(19) 0.0282(3) 0.23054(12) 0.0425(10) Uani 1 1 d . . .
H49A H 0.4324 -0.0064 0.2377 0.051 Uiso 1 1 calc R . .
H49B H 0.3795 0.0596 0.2533 0.051 Uiso 1 1 calc R . .
C50 C 0.3498(2) -0.0579(3) 0.21358(13) 0.0433(11) Uani 1 1 d . . .
H50A H 0.3655 -0.0963 0.1927 0.052 Uiso 1 1 calc R . .
H50B H 0.3429 -0.1144 0.2325 0.052 Uiso 1 1 calc R . .
N46 N 0.29358(15) 0.0005(2) 0.19960(9) 0.0353(8) Uani 1 1 d . . .
H46N H 0.2778 0.0309 0.2198 0.042 Uiso 1 1 calc R . .
C51 C 0.2483(2) -0.0694(4) 0.17787(12) 0.0449(11) Uani 1 1 d . . .
H51A H 0.2187 -0.0928 0.1940 0.054 Uiso 1 1 calc R . .
H51B H 0.2672 -0.1376 0.1694 0.054 Uiso 1 1 calc R . .
B1 B 0.3079(3) -0.4248(5) 0.22492(17) 0.0582(16) Uani 1 1 d . . .
F11 F 0.31558(14) -0.3142(2) 0.21487(9) 0.0704(9) Uani 1 1 d . . .
F12 F 0.24331(18) -0.4485(3) 0.22725(9) 0.0892(11) Uani 1 1 d . . .
F13 F 0.34029(14) -0.4475(2) 0.25932(8) 0.0703(9) Uani 1 1 d . . .
F14 F 0.33112(14) -0.4895(2) 0.19751(7) 0.0656(8) Uani 1 1 d . . .
B2 B 0.3839(2) -0.1307(4) 0.09724(16) 0.0466(13) Uani 1 1 d . . .
F21 F 0.4223(2) -0.1939(4) 0.12134(12) 0.1225(15) Uani 1 1 d . . .
F22 F 0.34040(14) -0.0907(2) 0.11628(10) 0.0842(11) Uani 1 1 d . . .
F23 F 0.36163(15) -0.1993(3) 0.06816(9) 0.0826(10) Uani 1 1 d . . .
F24 F 0.41493(12) -0.0435(2) 0.08448(8) 0.0537(7) Uani 1 1 d . . .
B3 B 0.1048(2) 0.6756(5) 0.16548(14) 0.0452(12) Uani 1 1 d . . .
F31 F 0.0945(2) 0.5731(3) 0.17819(11) 0.1092(14) Uani 1 1 d . . .
F32 F 0.08848(15) 0.6827(3) 0.12646(9) 0.0910(11) Uani 1 1 d . . .
F33 F 0.16365(13) 0.7020(3) 0.17307(8) 0.0826(10) Uani 1 1 d . . .
F34 F 0.07195(14) 0.7490(3) 0.18472(8) 0.0834(10) Uani 1 1 d . . .
B4 B 0.5024(2) 0.2920(5) 0.05079(16) 0.0490(13) Uani 1 1 d . . .
F41 F 0.49534(16) 0.1805(2) 0.05340(10) 0.0843(10) Uani 1 1 d . . .
F42 F 0.45544(15) 0.3377(3) 0.02752(10) 0.0910(11) Uani 1 1 d . . .
F43 F 0.55610(12) 0.3204(3) 0.04043(9) 0.0785(10) Uani 1 1 d . . .
F44 F 0.50167(14) 0.3363(3) 0.08711(8) 0.0712(9) Uani 1 1 d . . .
N60 N 0.3464(2) 0.5490(4) 0.01336(15) 0.0792(15) Uani 1 1 d D . .
C60 C 0.3925(3) 0.5749(4) 0.02664(16) 0.0601(14) Uani 1 1 d D . .
C61 C 0.4509(2) 0.6069(4) 0.04380(15) 0.0635(14) Uani 1 1 d D . .
H61A H 0.4531 0.6884 0.0458 0.076 Uiso 1 1 calc R . .
H61B H 0.4803 0.5801 0.0285 0.076 Uiso 1 1 calc R . .
H61C H 0.4589 0.5739 0.0688 0.076 Uiso 1 1 calc R . .
N70 N 0.0239(9) 0.0903(15) 0.1347(6) 0.146(9) Uani 0.50 1 d PD . .
C70 C 0.0242(10) 0.0393(16) 0.1609(7) 0.158(17) Uani 0.50 1 d PD . .
C71 C 0.0240(9) -0.0104(15) 0.1956(7) 0.218(19) Uani 0.50 1 d PD . .
H71A H -0.0092 0.0190 0.2073 0.261 Uiso 0.50 1 calc PR . .
H71B H 0.0613 0.0061 0.2115 0.261 Uiso 0.50 1 calc PR . .
H71C H 0.0196 -0.0914 0.1925 0.261 Uiso 0.50 1 calc PR . .
O80 O 0.5000 -0.1934(10) 0.2500 0.194(4) Uani 1 2 d S . .
H80A H 0.4755 -0.2520 0.2313 0.233 Uiso 1 1 d . . .
O90 O 0.4420(7) -0.2978(13) 0.1980(4) 0.209(8) Uani 0.50 1 d P . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 82.46(13) . . y
N1 Cu1 N21 94.75(12) . . y
N3 Cu1 N21 176.64(13) . . y
N1 Cu1 N4 163.19(14) . . y
N3 Cu1 N4 86.30(14) . . y
N21 Cu1 N4 96.83(13) . . y
N1 Cu1 N23 110.25(12) . . y
N3 Cu1 N23 102.38(13) . . y
N21 Cu1 N23 76.79(12) . . y
N4 Cu1 N23 84.33(13) . . y
N42 Cu2 N46 82.28(13) . . y
N42 Cu2 N5 162.89(13) . . y
N46 Cu2 N5 84.16(13) . . y
N42 Cu2 N26 99.64(12) . . y
N46 Cu2 N26 138.55(13) . . y
N5 Cu2 N26 83.77(13) . . y
N42 Cu2 N6 108.60(12) . . y
N46 Cu2 N6 101.63(13) . . y
N5 Cu2 N6 84.31(13) . . y
N26 Cu2 N6 116.38(12) . . y
C5 N1 N2 121.4(3) . . ?
C5 N1 Cu1 116.0(3) . . ?
N2 N1 Cu1 122.6(2) . . ?
C2 N2 N1 118.2(3) . . ?
N2 C2 C3 122.7(4) . . ?
N2 C2 C11 116.2(3) . . ?
C3 C2 C11 121.1(4) . . ?
C4 C3 C2 118.6(4) . . ?
C3 C4 C5 118.2(4) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.7(4) . . ?
N3 C6 C5 111.1(3) . . ?
C7 N3 C6 114.7(3) . . ?
C7 N3 Cu1 107.2(3) . . ?
C6 N3 Cu1 111.3(3) . . ?
N3 C7 C8 108.0(4) . . ?
C7 C8 N4 111.4(3) . . ?
C28 N4 C48 108.2(3) . . ?
C28 N4 C8 111.3(3) . . ?
C48 N4 C8 112.9(3) . . ?
C28 N4 Cu1 107.6(2) . . ?
C48 N4 Cu1 110.2(2) . . ?
C8 N4 Cu1 106.5(2) . . ?
C9 N5 C29 111.8(3) . . ?
C9 N5 C49 110.9(3) . . ?
C29 N5 C49 110.6(3) . . ?
C9 N5 Cu2 107.5(2) . . ?
C29 N5 Cu2 107.2(2) . . ?
C49 N5 Cu2 108.8(2) . . ?
N5 C9 C10 110.1(3) . . ?
N6 C10 C9 110.2(3) . . ?
C11 N6 C10 108.3(3) . . ?
C11 N6 Cu2 117.3(2) . . ?
C10 N6 Cu2 103.9(2) . . ?
N6 C11 C2 113.9(3) . . ?
C25 N21 N22 121.4(3) . . ?
C25 N21 Cu1 121.8(2) . . ?
N22 N21 Cu1 116.2(2) . . ?
C22 N22 N21 119.7(3) . . ?
N22 C22 C23 121.4(3) . . ?
N22 C22 C31 113.0(3) . . ?
C23 C22 C31 125.5(3) . . ?
C24 C23 C22 117.7(3) . . ?
C23 C24 C25 118.9(4) . . ?
N21 C25 C24 120.8(3) . . ?
N21 C25 C26 116.3(3) . . ?
C24 C25 C26 122.9(3) . . ?
N23 C26 C25 113.6(3) . . ?
C27 N23 C26 116.3(3) . . ?
C27 N23 Cu1 103.0(2) . . ?
C26 N23 Cu1 107.8(2) . . ?
N23 C27 C28 112.1(3) . . ?
N4 C28 C27 111.9(4) . . ?
C30 C29 N5 109.2(3) . . ?
N26 C30 C29 109.7(3) . . ?
C30 N26 C31 112.2(3) . . ?
C30 N26 Cu2 108.7(2) . . ?
C31 N26 Cu2 127.2(2) . . ?
C22 C31 N26 114.9(3) . . ?
C45 N41 N42 118.9(3) . . ?
C42 N42 N41 121.3(3) . . ?
C42 N42 Cu2 115.3(3) . . ?
N41 N42 Cu2 123.4(2) . . ?
N42 C42 C43 121.0(4) . . ?
N42 C42 C51 116.8(4) . . ?
C43 C42 C51 122.2(4) . . ?
C44 C43 C42 118.1(4) . . ?
C43 C44 C45 118.7(4) . . ?
N41 C45 C44 122.0(4) . . ?
N41 C45 C46 118.4(4) . . ?
C44 C45 C46 119.5(4) . . ?
N43 C46 C45 114.1(3) . . ?
C46 N43 C47 112.2(3) . . ?
N43 C47 C48 111.8(3) . . ?
C47 C48 N4 113.9(4) . . ?
C50 C49 N5 108.8(3) . . ?
N46 C50 C49 107.6(3) . . ?
C51 N46 C50 115.0(3) . . ?
C51 N46 Cu2 110.4(2) . . ?
C50 N46 Cu2 104.4(2) . . ?
N46 C51 C42 111.4(3) . . ?
F13 B1 F11 110.5(4) . . ?
F13 B1 F14 108.5(5) . . ?
F11 B1 F14 105.5(5) . . ?
F13 B1 F12 108.4(5) . . ?
F11 B1 F12 110.5(5) . . ?
F14 B1 F12 113.3(4) . . ?
F22 B2 F21 108.4(5) . . ?
F22 B2 F23 112.2(4) . . ?
F21 B2 F23 106.9(4) . . ?
F22 B2 F24 110.1(4) . . ?
F21 B2 F24 108.6(4) . . ?
F23 B2 F24 110.5(4) . . ?
F31 B3 F33 110.8(5) . . ?
F31 B3 F34 105.9(4) . . ?
F33 B3 F34 109.3(4) . . ?
F31 B3 F32 111.3(4) . . ?
F33 B3 F32 107.7(4) . . ?
F34 B3 F32 111.8(4) . . ?
F41 B4 F43 112.6(4) . . ?
F41 B4 F42 110.2(5) . . ?
F43 B4 F42 112.4(4) . . ?
F41 B4 F44 106.8(4) . . ?
F43 B4 F44 106.5(4) . . ?
F42 B4 F44 108.0(4) . . ?
N60 C60 C61 179.4(7) . . ?
N70 C70 C71 172(2) . . ?
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 N1 1.990(3) . y
Cu1 N3 2.002(3) . y
Cu1 N21 2.017(3) . y
Cu1 N4 2.052(3) . y
Cu1 N23 2.287(3) . y
Cu2 N42 2.014(3) . y
Cu2 N46 2.049(3) . y
Cu2 N5 2.051(3) . y
Cu2 N26 2.101(3) . y
Cu2 N6 2.193(3) . y
N1 C5 1.343(5) . ?
N1 N2 1.347(4) . ?
N2 C2 1.325(5) . ?
C2 C3 1.393(6) . ?
C2 C11 1.513(6) . ?
C3 C4 1.348(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.499(6) . ?
C6 N3 1.482(6) . ?
N3 C7 1.480(5) . ?
C7 C8 1.505(7) . ?
C8 N4 1.520(5) . ?
N4 C28 1.482(6) . ?
N4 C48 1.501(5) . ?
N5 C9 1.476(5) . ?
N5 C29 1.502(5) . ?
N5 C49 1.505(5) . ?
C9 C10 1.506(6) . ?
C10 N6 1.493(5) . ?
N6 C11 1.460(5) . ?
N21 C25 1.318(5) . ?
N21 N22 1.346(4) . ?
N22 C22 1.329(5) . ?
C22 C23 1.411(5) . ?
C22 C31 1.491(5) . ?
C23 C24 1.360(5) . ?
C24 C25 1.402(5) . ?
C25 C26 1.496(5) . ?
C26 N23 1.469(5) . ?
N23 C27 1.468(5) . ?
C27 C28 1.539(6) . ?
C29 C30 1.499(5) . ?
C30 N26 1.479(5) . ?
N26 C31 1.492(4) . ?
N41 C45 1.315(5) . ?
N41 N42 1.359(4) . ?
N42 C42 1.328(5) . ?
C42 C43 1.395(6) . ?
C42 C51 1.514(6) . ?
C43 C44 1.351(7) . ?
C44 C45 1.407(6) . ?
C45 C46 1.504(6) . ?
C46 N43 1.458(5) . ?
N43 C47 1.479(5) . ?
C47 C48 1.498(6) . ?
C49 C50 1.497(6) . ?
C50 N46 1.485(5) . ?
N46 C51 1.469(5) . ?
B1 F13 1.382(7) . ?
B1 F11 1.391(7) . ?
B1 F14 1.415(6) . ?
B1 F12 1.512(7) . ?
B2 F22 1.367(6) . ?
B2 F21 1.373(7) . ?
B2 F23 1.374(6) . ?
B2 F24 1.376(6) . ?
B3 F31 1.343(6) . ?
B3 F33 1.367(6) . ?
B3 F34 1.400(6) . ?
B3 F32 1.410(6) . ?
B4 F41 1.350(6) . ?
B4 F43 1.370(6) . ?
B4 F42 1.379(6) . ?
B4 F44 1.418(6) . ?
N60 C60 1.136(7) . ?
C60 C61 1.439(7) . ?
N70 C70 1.123(18) . ?
C70 C71 1.389(18) . ?
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
N3 Cu1 N1 C5 10.1(3) . . . . ?
N21 Cu1 N1 C5 -171.8(3) . . . . ?
N4 Cu1 N1 C5 -38.4(6) . . . . ?
N23 Cu1 N1 C5 110.6(3) . . . . ?
N3 Cu1 N1 N2 -171.5(3) . . . . ?
N21 Cu1 N1 N2 6.7(3) . . . . ?
N4 Cu1 N1 N2 140.1(4) . . . . ?
N23 Cu1 N1 N2 -71.0(3) . . . . ?
C5 N1 N2 C2 1.1(5) . . . . ?
Cu1 N1 N2 C2 -177.2(2) . . . . ?
N1 N2 C2 C3 0.2(5) . . . . ?
N1 N2 C2 C11 -177.6(3) . . . . ?
N2 C2 C3 C4 -1.7(7) . . . . ?
C11 C2 C3 C4 175.9(4) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
N2 N1 C5 C4 -0.9(6) . . . . ?
Cu1 N1 C5 C4 177.6(3) . . . . ?
N2 N1 C5 C6 -179.2(3) . . . . ?
Cu1 N1 C5 C6 -0.8(5) . . . . ?
C3 C4 C5 N1 -0.7(7) . . . . ?
C3 C4 C5 C6 177.5(4) . . . . ?
N1 C5 C6 N3 -13.2(5) . . . . ?
C4 C5 C6 N3 168.5(4) . . . . ?
C5 C6 N3 C7 142.4(4) . . . . ?
C5 C6 N3 Cu1 20.6(4) . . . . ?
N1 Cu1 N3 C7 -142.9(3) . . . . ?
N21 Cu1 N3 C7 -177(2) . . . . ?
N4 Cu1 N3 C7 24.5(3) . . . . ?
N23 Cu1 N3 C7 107.9(3) . . . . ?
N1 Cu1 N3 C6 -16.8(3) . . . . ?
N21 Cu1 N3 C6 -51(2) . . . . ?
N4 Cu1 N3 C6 150.7(3) . . . . ?
N23 Cu1 N3 C6 -126.0(3) . . . . ?
C6 N3 C7 C8 -169.4(4) . . . . ?
Cu1 N3 C7 C8 -45.3(4) . . . . ?
N3 C7 C8 N4 48.6(5) . . . . ?
C7 C8 N4 C28 -143.9(4) . . . . ?
C7 C8 N4 C48 94.1(4) . . . . ?
C7 C8 N4 Cu1 -26.9(4) . . . . ?
N1 Cu1 N4 C28 168.6(4) . . . . ?
N3 Cu1 N4 C28 120.6(3) . . . . ?
N21 Cu1 N4 C28 -58.2(3) . . . . ?
N23 Cu1 N4 C28 17.7(3) . . . . ?
N1 Cu1 N4 C48 -73.6(5) . . . . ?
N3 Cu1 N4 C48 -121.6(3) . . . . ?
N21 Cu1 N4 C48 59.6(3) . . . . ?
N23 Cu1 N4 C48 135.6(3) . . . . ?
N1 Cu1 N4 C8 49.2(6) . . . . ?
N3 Cu1 N4 C8 1.2(3) . . . . ?
N21 Cu1 N4 C8 -177.6(3) . . . . ?
N23 Cu1 N4 C8 -101.7(3) . . . . ?
N42 Cu2 N5 C9 -157.0(4) . . . . ?
N46 Cu2 N5 C9 -119.3(3) . . . . ?
N26 Cu2 N5 C9 100.4(3) . . . . ?
N6 Cu2 N5 C9 -17.0(3) . . . . ?
N42 Cu2 N5 C29 82.7(5) . . . . ?
N46 Cu2 N5 C29 120.4(3) . . . . ?
N26 Cu2 N5 C29 -19.9(2) . . . . ?
N6 Cu2 N5 C29 -137.3(2) . . . . ?
N42 Cu2 N5 C49 -36.9(6) . . . . ?
N46 Cu2 N5 C49 0.7(3) . . . . ?
N26 Cu2 N5 C49 -139.5(3) . . . . ?
N6 Cu2 N5 C49 103.1(3) . . . . ?
C29 N5 C9 C10 160.6(3) . . . . ?
C49 N5 C9 C10 -75.4(4) . . . . ?
Cu2 N5 C9 C10 43.3(4) . . . . ?
N5 C9 C10 N6 -56.3(4) . . . . ?
C9 C10 N6 C11 162.8(3) . . . . ?
C9 C10 N6 Cu2 37.5(4) . . . . ?
N42 Cu2 N6 C11 37.9(3) . . . . ?
N46 Cu2 N6 C11 -47.8(3) . . . . ?
N5 Cu2 N6 C11 -130.6(3) . . . . ?
N26 Cu2 N6 C11 149.3(2) . . . . ?
N42 Cu2 N6 C10 157.3(2) . . . . ?
N46 Cu2 N6 C10 71.6(3) . . . . ?
N5 Cu2 N6 C10 -11.2(2) . . . . ?
N26 Cu2 N6 C10 -91.3(3) . . . . ?
C10 N6 C11 C2 168.9(3) . . . . ?
Cu2 N6 C11 C2 -74.0(4) . . . . ?
N2 C2 C11 N6 -25.6(5) . . . . ?
C3 C2 C11 N6 156.5(4) . . . . ?
N1 Cu1 N21 C25 -96.3(3) . . . . ?
N3 Cu1 N21 C25 -63(2) . . . . ?
N4 Cu1 N21 C25 95.9(3) . . . . ?
N23 Cu1 N21 C25 13.4(3) . . . . ?
N1 Cu1 N21 N22 74.6(2) . . . . ?
N3 Cu1 N21 N22 108(2) . . . . ?
N4 Cu1 N21 N22 -93.2(2) . . . . ?
N23 Cu1 N21 N22 -175.7(3) . . . . ?
C25 N21 N22 C22 2.0(5) . . . . ?
Cu1 N21 N22 C22 -168.9(2) . . . . ?
N21 N22 C22 C23 -4.0(5) . . . . ?
N21 N22 C22 C31 177.9(3) . . . . ?
N22 C22 C23 C24 2.6(5) . . . . ?
C31 C22 C23 C24 -179.5(3) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
N22 N21 C25 C24 1.3(5) . . . . ?
Cu1 N21 C25 C24 171.6(3) . . . . ?
N22 N21 C25 C26 -177.4(3) . . . . ?
Cu1 N21 C25 C26 -7.0(4) . . . . ?
C23 C24 C25 N21 -2.5(6) . . . . ?
C23 C24 C25 C26 176.1(4) . . . . ?
N21 C25 C26 N23 -9.3(5) . . . . ?
C24 C25 C26 N23 172.0(3) . . . . ?
C25 C26 N23 C27 -96.9(4) . . . . ?
C25 C26 N23 Cu1 18.1(4) . . . . ?
N1 Cu1 N23 C27 -162.6(2) . . . . ?
N3 Cu1 N23 C27 -76.2(3) . . . . ?
N21 Cu1 N23 C27 107.2(3) . . . . ?
N4 Cu1 N23 C27 8.8(3) . . . . ?
N1 Cu1 N23 C26 73.9(3) . . . . ?
N3 Cu1 N23 C26 160.3(2) . . . . ?
N21 Cu1 N23 C26 -16.4(2) . . . . ?
N4 Cu1 N23 C26 -114.8(3) . . . . ?
C26 N23 C27 C28 84.3(5) . . . . ?
Cu1 N23 C27 C28 -33.4(4) . . . . ?
C48 N4 C28 C27 -161.3(3) . . . . ?
C8 N4 C28 C27 74.1(4) . . . . ?
Cu1 N4 C28 C27 -42.1(4) . . . . ?
N23 C27 C28 N4 53.5(5) . . . . ?
C9 N5 C29 C30 -73.8(4) . . . . ?
C49 N5 C29 C30 162.1(3) . . . . ?
Cu2 N5 C29 C30 43.7(4) . . . . ?
N5 C29 C30 N26 -51.5(4) . . . . ?
C29 C30 N26 C31 178.6(3) . . . . ?
C29 C30 N26 Cu2 32.8(4) . . . . ?
N42 Cu2 N26 C30 -170.0(2) . . . . ?
N46 Cu2 N26 C30 -80.7(3) . . . . ?
N5 Cu2 N26 C30 -6.9(2) . . . . ?
N6 Cu2 N26 C30 73.6(3) . . . . ?
N42 Cu2 N26 C31 50.8(3) . . . . ?
N46 Cu2 N26 C31 140.0(3) . . . . ?
N5 Cu2 N26 C31 -146.1(3) . . . . ?
N6 Cu2 N26 C31 -65.6(3) . . . . ?
N22 C22 C31 N26 -108.4(4) . . . . ?
C23 C22 C31 N26 73.6(5) . . . . ?
C30 N26 C31 C22 -85.8(4) . . . . ?
Cu2 N26 C31 C22 52.3(4) . . . . ?
C45 N41 N42 C42 1.2(5) . . . . ?
C45 N41 N42 Cu2 177.8(3) . . . . ?
N46 Cu2 N42 C42 -9.6(3) . . . . ?
N5 Cu2 N42 C42 28.2(6) . . . . ?
N26 Cu2 N42 C42 128.5(3) . . . . ?
N6 Cu2 N42 C42 -109.3(3) . . . . ?
N46 Cu2 N42 N41 173.5(3) . . . . ?
N5 Cu2 N42 N41 -148.6(4) . . . . ?
N26 Cu2 N42 N41 -48.4(3) . . . . ?
N6 Cu2 N42 N41 73.8(3) . . . . ?
N41 N42 C42 C43 -1.2(6) . . . . ?
Cu2 N42 C42 C43 -178.1(3) . . . . ?
N41 N42 C42 C51 176.9(3) . . . . ?
Cu2 N42 C42 C51 0.0(4) . . . . ?
N42 C42 C43 C44 1.5(7) . . . . ?
C51 C42 C43 C44 -176.4(4) . . . . ?
C42 C43 C44 C45 -1.9(7) . . . . ?
N42 N41 C45 C44 -1.6(6) . . . . ?
N42 N41 C45 C46 -177.7(3) . . . . ?
C43 C44 C45 N41 1.9(7) . . . . ?
C43 C44 C45 C46 178.1(5) . . . . ?
N41 C45 C46 N43 -14.0(6) . . . . ?
C44 C45 C46 N43 169.7(4) . . . . ?
C45 C46 N43 C47 156.6(4) . . . . ?
C46 N43 C47 C48 178.7(4) . . . . ?
N43 C47 C48 N4 -56.4(5) . . . . ?
C28 N4 C48 C47 172.7(3) . . . . ?
C8 N4 C48 C47 -63.7(4) . . . . ?
Cu1 N4 C48 C47 55.2(4) . . . . ?
C9 N5 C49 C50 145.6(4) . . . . ?
C29 N5 C49 C50 -89.8(4) . . . . ?
Cu2 N5 C49 C50 27.7(4) . . . . ?
N5 C49 C50 N46 -53.5(4) . . . . ?
C49 C50 N46 C51 172.8(3) . . . . ?
C49 C50 N46 Cu2 51.7(4) . . . . ?
N42 Cu2 N46 C51 16.9(3) . . . . ?
N5 Cu2 N46 C51 -152.7(3) . . . . ?
N26 Cu2 N46 C51 -79.0(3) . . . . ?
N6 Cu2 N46 C51 124.4(3) . . . . ?
N42 Cu2 N46 C50 141.0(3) . . . . ?
N5 Cu2 N46 C50 -28.5(3) . . . . ?
N26 Cu2 N46 C50 45.2(3) . . . . ?
N6 Cu2 N46 C50 -111.5(3) . . . . ?
C50 N46 C51 C42 -138.8(4) . . . . ?
Cu2 N46 C51 C42 -21.0(4) . . . . ?
N42 C42 C51 N46 14.4(5) . . . . ?
C43 C42 C51 N46 -167.6(4) . . . . ?
