#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033248.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_7033248
loop_
_publ_author_name
'Liu, Bo'
'Ma, Xueji'
'Wu, Feifei'
'Chen, Wanzhi'
_publ_section_title
;
 Simple synthesis of neutral and cationic Cu-NHC complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1836
_journal_page_last               1844
_journal_paper_doi               10.1039/c4dt02986k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C81 H72 Cu3 F18 N24 P3'
_chemical_formula_weight         2007.16
_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
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.939(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3418(6)
_cell_length_b                   20.3706(5)
_cell_length_c                   25.5215(7)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2055
_cell_measurement_theta_min      3.2173
_cell_volume                     9959.2(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19305
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7910
_exptl_absorpt_correction_T_min  0.7383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                6425
_reflns_number_total             8750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02986k2.cif
_cod_data_source_block           complex_2l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033248--7033249.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7033248
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 0.5000 1.04007(4) 0.2500 0.0372(2) Uani 1 2 d S . .
Cu2 Cu 0.43479(3) 0.93231(3) 0.23775(2) 0.04077(19) Uani 1 1 d . . .
N2 N 0.3623(2) 0.9066(2) 0.28848(19) 0.0581(12) Uani 1 1 d . . .
C8 C 0.3322(3) 0.9520(3) 0.3169(2) 0.0640(15) Uani 1 1 d . A .
N4 N 0.3461(2) 1.04284(19) 0.25863(16) 0.0462(10) Uani 1 1 d . A .
N5 N 0.3689(2) 1.04989(18) 0.17833(15) 0.0421(9) Uani 1 1 d . A .
C20 C 0.4646(3) 1.1014(3) 0.14067(19) 0.0485(12) Uani 1 1 d . A .
N7 N 0.5060(2) 1.10553(19) 0.18798(15) 0.0444(9) Uani 1 1 d . . .
N8 N 0.5526(2) 1.1522(2) 0.18621(18) 0.0567(11) Uani 1 1 d . . .
N9 N 0.4988(2) 0.81101(18) 0.20758(15) 0.0420(9) Uani 1 1 d . A .
C35 C 0.4161(3) 0.8532(2) 0.13553(19) 0.0489(12) Uani 1 1 d . A .
N11 N 0.3836(2) 0.89331(19) 0.16610(16) 0.0483(10) Uani 1 1 d . . .
N12 N 0.3191(2) 0.9047(2) 0.14376(19) 0.0610(12) Uani 1 1 d . A .
C10 C 0.3495(3) 1.0225(3) 0.3131(2) 0.0620(15) Uani 1 1 d . . .
H10A H 0.3171 1.0485 0.3302 0.074 Uiso 1 1 calc R A .
H10B H 0.3962 1.0304 0.3313 0.074 Uiso 1 1 calc R . .
C11 C 0.3947(2) 1.0271(2) 0.22730(18) 0.0410(10) Uani 1 1 d . . .
C12 C 0.2887(3) 1.0722(3) 0.2300(3) 0.0614(15) Uani 1 1 d . . .
C13 C 0.2265(4) 1.0948(3) 0.2443(4) 0.098(3) Uani 1 1 d . A .
H13 H 0.2168 1.0932 0.2790 0.117 Uiso 1 1 calc R . .
C14 C 0.1795(5) 1.1199(5) 0.2031(7) 0.147(5) Uani 1 1 d . . .
H14 H 0.1360 1.1336 0.2104 0.176 Uiso 1 1 calc R A .
C15 C 0.1939(4) 1.1253(5) 0.1528(6) 0.131(4) Uani 1 1 d . A .
H15 H 0.1608 1.1441 0.1273 0.157 Uiso 1 1 calc R . .
C16 C 0.2565(3) 1.1038(4) 0.1385(3) 0.093(2) Uani 1 1 d . . .
H16 H 0.2662 1.1070 0.1039 0.112 Uiso 1 1 calc R A .
C17 C 0.3034(3) 1.0774(3) 0.1782(3) 0.0622(16) Uani 1 1 d . A .
C18 C 0.4091(3) 1.0497(3) 0.13339(19) 0.0536(13) Uani 1 1 d . . .
H18A H 0.3780 1.0578 0.1008 0.064 Uiso 1 1 calc R A .
H18B H 0.4305 1.0069 0.1306 0.064 Uiso 1 1 calc R . .
C19 C 0.4873(3) 1.1465(3) 0.1081(2) 0.0668(16) Uani 1 1 d . . .
H19 H 0.4693 1.1551 0.0731 0.080 Uiso 1 1 calc R A .
N6 N 0.5417(2) 1.1762(2) 0.13755(19) 0.0634(13) Uani 1 1 d . A .
C21 C 0.5857(4) 1.2315(4) 0.1238(3) 0.092(2) Uani 1 1 d . . .
H21A H 0.5817 1.2677 0.1479 0.110 Uiso 1 1 calc R A .
H21B H 0.5688 1.2465 0.0883 0.110 Uiso 1 1 calc R . .
C22 C 0.6608(4) 1.2120(4) 0.1268(3) 0.0739(18) Uani 1 1 d . A .
C23 C 0.7104(5) 1.2433(4) 0.1627(3) 0.091(2) Uani 1 1 d . . .
H23 H 0.6968 1.2750 0.1854 0.109 Uiso 1 1 calc R A .
C24 C 0.7793(5) 1.2274(5) 0.1647(4) 0.112(3) Uani 1 1 d . A .
H24 H 0.8119 1.2488 0.1890 0.135 Uiso 1 1 calc R . .
C25 C 0.8013(5) 1.1825(6) 0.1329(4) 0.118(3) Uani 1 1 d . . .
H25 H 0.8485 1.1725 0.1352 0.141 Uiso 1 1 calc R A .
C26 C 0.7518(6) 1.1502(5) 0.0955(4) 0.118(3) Uani 1 1 d . A .
H26 H 0.7662 1.1192 0.0725 0.142 Uiso 1 1 calc R . .
C27 C 0.6821(5) 1.1656(5) 0.0936(3) 0.098(2) Uani 1 1 d . . .
H27 H 0.6491 1.1442 0.0696 0.117 Uiso 1 1 calc R A .
C28 C 0.2818(5) 0.9767(4) 0.0179(3) 0.099(2) Uani 1 1 d . . .
H28 H 0.3255 0.9581 0.0167 0.119 Uiso 1 1 calc R . .
C29 C 0.2675(9) 1.0374(6) -0.0025(5) 0.179(6) Uani 1 1 d U . .
H29 H 0.3017 1.0616 -0.0161 0.215 Uiso 1 1 calc R . .
C30 C 0.2023(12) 1.0623(7) -0.0028(8) 0.217(9) Uani 1 1 d U . .
H30 H 0.1914 1.1026 -0.0190 0.261 Uiso 1 1 calc R . .
C31 C 0.1537(8) 1.0311(7) 0.0195(7) 0.181(7) Uani 1 1 d . . .
H31 H 0.1104 1.0505 0.0204 0.218 Uiso 1 1 calc R . .
C32 C 0.1671(5) 0.9712(5) 0.0407(4) 0.122(3) Uani 1 1 d . . .
H32 H 0.1326 0.9490 0.0557 0.146 Uiso 1 1 calc R . .
C33 C 0.2319(4) 0.9423(3) 0.0403(3) 0.0765(19) Uani 1 1 d . . .
C34 C 0.2453(4) 0.8740(3) 0.0628(3) 0.081(2) Uani 1 1 d . A .
H34A H 0.2076 0.8615 0.0822 0.097 Uiso 1 1 calc R . .
H34B H 0.2466 0.8430 0.0342 0.097 Uiso 1 1 calc R . .
N10 N 0.3117(3) 0.8717(2) 0.09828(19) 0.0626(13) Uani 1 1 d . . .
C36 C 0.3696(3) 0.8391(3) 0.0915(2) 0.0622(15) Uani 1 1 d . A .
H36 H 0.3768 0.8125 0.0630 0.075 Uiso 1 1 calc R . .
C37 C 0.4900(3) 0.8335(3) 0.15291(19) 0.0508(12) Uani 1 1 d . . .
H37A H 0.5029 0.7986 0.1303 0.061 Uiso 1 1 calc R A .
H37B H 0.5206 0.8706 0.1497 0.061 Uiso 1 1 calc R . .
C38 C 0.5000 0.8512(3) 0.2500 0.0415(15) Uani 1 2 d S . .
C39 C 0.4984(2) 0.7455(2) 0.22284(19) 0.0442(11) Uani 1 1 d . . .
C40 C 0.4957(3) 0.6875(3) 0.1946(3) 0.0589(14) Uani 1 1 d . A .
H40 H 0.4929 0.6879 0.1579 0.071 Uiso 1 1 calc R . .
C41 C 0.4973(3) 0.6301(3) 0.2215(3) 0.0716(17) Uani 1 1 d . . .
H41 H 0.4948 0.5905 0.2033 0.086 Uiso 1 1 calc R A .
N1A N 0.3503(8) 0.8507(8) 0.3090(5) 0.052(3) Uani 0.50 1 d P A 1
C6B C 0.2093(4) 0.7900(4) 0.3540(3) 0.057(3) Uani 0.50 1 d PG A 1
C5B C 0.1905(5) 0.7515(4) 0.3093(3) 0.077(3) Uani 0.50 1 d PG A 1
H5B H 0.2247 0.7311 0.2929 0.093 Uiso 0.50 1 calc PR A 1
C4B C 0.1204(5) 0.7434(4) 0.2894(3) 0.075(2) Uani 0.50 1 d PG A 1
H4B H 0.1078 0.7176 0.2595 0.090 Uiso 0.50 1 calc PR A 1
C3B C 0.0693(4) 0.7739(5) 0.3140(4) 0.108(6) Uani 0.50 1 d PG A 1
H3B H 0.0224 0.7685 0.3006 0.129 Uiso 0.50 1 calc PR A 1
C2B C 0.0881(4) 0.8124(5) 0.3586(4) 0.108(5) Uani 0.50 1 d PG A 1
H2B H 0.0539 0.8328 0.3751 0.129 Uiso 0.50 1 calc PR A 1
C1B C 0.1582(5) 0.8205(5) 0.3786(3) 0.080(4) Uani 0.50 1 d PG A 1
H1B H 0.1708 0.8463 0.4085 0.096 Uiso 0.50 1 calc PR A 1
C7B C 0.2845(8) 0.8021(7) 0.3754(7) 0.082(4) Uani 0.50 1 d P A 1
H7BA H 0.3116 0.7631 0.3704 0.098 Uiso 0.50 1 calc PR A 1
H7BB H 0.2885 0.8109 0.4130 0.098 Uiso 0.50 1 calc PR A 1
N3B N 0.3130(7) 0.8593(6) 0.3480(5) 0.075(2) Uani 0.50 1 d P A 1
C9B C 0.3035(10) 0.9211(10) 0.3581(7) 0.077(3) Uani 0.50 1 d P A 1
H9B H 0.2830 0.9398 0.3854 0.093 Uiso 0.50 1 calc PR A 1
N1B N 0.3311(9) 0.8441(9) 0.2861(6) 0.060(4) Uani 0.50 1 d P A -2
C6A C 0.2444(6) 0.7871(5) 0.3885(4) 0.081(5) Uani 0.50 1 d PG A -2
C5A C 0.1864(5) 0.7748(5) 0.4136(6) 0.119(7) Uani 0.50 1 d PG A -2
H5A H 0.1421 0.7734 0.3940 0.143 Uiso 0.50 1 calc PR A -2
C4A C 0.1945(7) 0.7647(5) 0.4679(6) 0.130(8) Uani 0.50 1 d PG A -2
H4A H 0.1557 0.7565 0.4847 0.156 Uiso 0.50 1 calc PR A -2
C3A C 0.2607(9) 0.7668(6) 0.4972(4) 0.119(7) Uani 0.50 1 d PG A -2
H3A H 0.2661 0.7600 0.5335 0.142 Uiso 0.50 1 calc PR A -2
C2A C 0.3187(7) 0.7791(6) 0.4721(5) 0.123(7) Uani 0.50 1 d PG A -2
H2A H 0.3630 0.7805 0.4916 0.148 Uiso 0.50 1 calc PR A -2
C1A C 0.3106(5) 0.7892(6) 0.4177(5) 0.104(5) Uani 0.50 1 d PG A -2
H1A H 0.3494 0.7974 0.4009 0.124 Uiso 0.50 1 calc PR A -2
C7A C 0.2380(9) 0.7985(7) 0.3319(7) 0.087(5) Uani 0.50 1 d P A -2
H7AA H 0.2515 0.7589 0.3148 0.105 Uiso 0.50 1 calc PR A -2
H7AB H 0.1895 0.8073 0.3186 0.105 Uiso 0.50 1 calc PR A -2
N3A N 0.2800(6) 0.8526(5) 0.3173(5) 0.068(3) Uani 0.50 1 d P A -2
C9A C 0.2767(9) 0.9153(10) 0.3333(7) 0.084(5) Uani 0.50 1 d P A -2
H9A H 0.2429 0.9321 0.3522 0.101 Uiso 0.50 1 calc PR A -2
P1 P 0.48466(12) 0.68550(11) 0.02040(7) 0.0874(6) Uani 1 1 d . . .
F1 F 0.5291(4) 0.6981(6) -0.0228(3) 0.240(5) Uani 1 1 d . . .
F2 F 0.4411(4) 0.6841(7) 0.0648(3) 0.271(6) Uani 1 1 d . . .
F3 F 0.4919(7) 0.6131(4) 0.0238(6) 0.296(6) Uani 1 1 d . . .
F4 F 0.4767(6) 0.7582(4) 0.0176(5) 0.270(5) Uani 1 1 d . . .
F5 F 0.5502(4) 0.6906(7) 0.0607(3) 0.256(5) Uani 1 1 d . . .
F6 F 0.4197(4) 0.6781(4) -0.0207(3) 0.209(4) Uani 1 1 d . . .
P2 P 0.5164(4) 0.9829(3) 0.0149(2) 0.126(3) Uani 0.50 1 d PD B -1
F7 F 0.4570(6) 1.0341(6) 0.0245(6) 0.160(6) Uani 0.50 1 d PD B -1
F8 F 0.5200(9) 0.9617(10) 0.0732(4) 0.244(8) Uani 0.50 1 d PD B -1
F9 F 0.4590(6) 0.9323(6) -0.0021(6) 0.188(6) Uani 0.50 1 d PD B -1
F10 F 0.5726(6) 0.9334(6) 0.0028(5) 0.160(6) Uani 0.50 1 d PD B -1
F11 F 0.5212(12) 1.0176(10) -0.0391(6) 0.244(8) Uani 0.50 1 d PD B -1
F12 F 0.5703(6) 1.0283(7) 0.0439(6) 0.188(6) Uani 0.50 1 d PD B -1
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
C11 Cu1 C11 165.2(3) 2_655 .
C11 Cu1 N7 91.43(17) 2_655 2_655
C11 Cu1 N7 98.02(17) . 2_655
C11 Cu1 N7 98.02(17) 2_655 .
C11 Cu1 N7 91.43(17) . .
N7 Cu1 N7 100.5(2) 2_655 .
C11 Cu1 Cu2 112.38(13) 2_655 .
C11 Cu1 Cu2 52.84(13) . .
N7 Cu1 Cu2 124.74(11) 2_655 .
N7 Cu1 Cu2 122.70(11) . .
C11 Cu1 Cu2 52.84(13) 2_655 2_655
C11 Cu1 Cu2 112.38(13) . 2_655
N7 Cu1 Cu2 122.70(11) 2_655 2_655
N7 Cu1 Cu2 124.74(11) . 2_655
Cu2 Cu1 Cu2 59.59(3) . 2_655
C38 Cu2 C11 164.61(17) . .
C38 Cu2 N2 98.73(14) . .
C11 Cu2 N2 92.42(17) . .
C38 Cu2 N11 91.91(13) . .
C11 Cu2 N11 96.68(17) . .
N2 Cu2 N11 99.59(18) . .
C38 Cu2 Cu2 52.75(12) . 2_655
C11 Cu2 Cu2 111.98(12) . 2_655
N2 Cu2 Cu2 125.36(14) . 2_655
N11 Cu2 Cu2 123.37(12) . 2_655
C38 Cu2 Cu1 112.95(12) . .
C11 Cu2 Cu1 51.82(12) . .
N2 Cu2 Cu1 120.27(13) . .
N11 Cu2 Cu1 126.87(12) . .
Cu2 Cu2 Cu1 60.205(15) 2_655 .
N1A N2 C8 105.7(8) . .
N1A N2 N1B 28.0(6) . .
C8 N2 N1B 115.3(8) . .
N1A N2 Cu2 130.1(8) . .
C8 N2 Cu2 122.1(4) . .
N1B N2 Cu2 121.2(8) . .
N2 C8 C9B 109.8(10) . .
N2 C8 C9A 101.4(9) . .
C9B C8 C9A 31.7(8) . .
N2 C8 C10 120.5(5) . .
C9B C8 C10 126.9(10) . .
C9A C8 C10 135.9(9) . .
C11 N4 C12 111.4(4) . .
C11 N4 C10 123.8(4) . .
C12 N4 C10 124.2(4) . .
C11 N5 C17 111.1(4) . .
C11 N5 C18 123.2(4) . .
C17 N5 C18 125.6(4) . .
C19 C20 N7 107.6(5) . .
C19 C20 C18 133.6(5) . .
N7 C20 C18 118.6(4) . .
N8 N7 C20 109.7(4) . .
N8 N7 Cu1 126.8(3) . .
C20 N7 Cu1 123.3(3) . .
N7 N8 N6 106.1(4) . .
C38 N9 C39 110.9(4) . .
C38 N9 C37 124.3(4) . .
C39 N9 C37 124.4(4) . .
N11 C35 C36 107.3(5) . .
N11 C35 C37 119.8(4) . .
C36 C35 C37 132.9(5) . .
N12 N11 C35 110.3(4) . .
N12 N11 Cu2 127.7(3) . .
C35 N11 Cu2 122.0(3) . .
N11 N12 N10 105.6(4) . .
N4 C10 C8 111.2(5) . .
N4 C11 N5 105.3(4) . .
N4 C11 Cu1 123.0(3) . .
N5 C11 Cu1 116.0(3) . .
N4 C11 Cu2 114.8(3) . .
N5 C11 Cu2 121.1(3) . .
Cu1 C11 Cu2 75.34(16) . .
N4 C12 C13 132.1(7) . .
N4 C12 C17 106.2(4) . .
C13 C12 C17 121.6(6) . .
C12 C13 C14 115.1(9) . .
C15 C14 C13 123.3(8) . .
C14 C15 C16 121.7(8) . .
C17 C16 C15 116.2(9) . .
C16 C17 N5 132.1(7) . .
C16 C17 C12 121.9(6) . .
N5 C17 C12 106.0(5) . .
N5 C18 C20 110.4(4) . .
N6 C19 C20 104.9(5) . .
N8 N6 C19 111.6(4) . .
N8 N6 C21 118.7(5) . .
C19 N6 C21 129.7(5) . .
N6 C21 C22 111.7(5) . .
C27 C22 C23 119.1(7) . .
C27 C22 C21 121.5(7) . .
C23 C22 C21 119.3(8) . .
C24 C23 C22 119.9(8) . .
C25 C24 C23 122.3(9) . .
C24 C25 C26 119.1(9) . .
C27 C26 C25 118.9(9) . .
C22 C27 C26 120.7(8) . .
C29 C28 C33 120.3(11) . .
C28 C29 C30 118.9(14) . .
C31 C30 C29 122.0(13) . .
C30 C31 C32 120.0(14) . .
C31 C32 C33 120.4(12) . .
C28 C33 C32 118.2(8) . .
C28 C33 C34 122.1(7) . .
C32 C33 C34 119.7(8) . .
N10 C34 C33 110.7(5) . .
N12 N10 C36 112.0(4) . .
N12 N10 C34 120.1(5) . .
C36 N10 C34 127.9(5) . .
N10 C36 C35 104.8(5) . .
N9 C37 C35 110.5(4) . .
N9 C38 N9 105.7(6) 2_655 .
N9 C38 Cu2 114.7(2) 2_655 2_655
N9 C38 Cu2 123.0(2) . 2_655
N9 C38 Cu2 123.0(2) 2_655 .
N9 C38 Cu2 114.7(2) . .
Cu2 C38 Cu2 74.5(2) 2_655 .
C39 C39 C40 121.2(3) 2_655 .
C39 C39 N9 106.3(3) 2_655 .
C40 C39 N9 132.5(5) . .
C41 C40 C39 118.4(6) . .
C40 C41 C41 120.3(4) . 2_655
N2 N1A N3B 109.8(13) . .
C5B C6B C1B 120.0 . .
C5B C6B C7B 121.5(9) . .
C1B C6B C7B 118.5(9) . .
C6B C5B C4B 120.0 . .
C3B C4B C5B 120.0 . .
C2B C3B C4B 120.0 . .
C3B C2B C1B 120.0 . .
C2B C1B C6B 120.0 . .
C6B C7B N3B 111.0(11) . .
C9B N3B N1A 112.6(14) . .
C9B N3B C7B 125.8(15) . .
N1A N3B C7B 121.6(14) . .
N3B C9B C8 101.7(15) . .
N3A N1B N2 101.6(12) . .
C5A C6A C1A 120.0 . .
C5A C6A C7A 121.6(10) . .
C1A C6A C7A 118.4(10) . .
C4A C5A C6A 120.0 . .
C5A C4A C3A 120.0 . .
C4A C3A C2A 120.0 . .
C1A C2A C3A 120.0 . .
C2A C1A C6A 120.0 . .
N3A C7A C6A 113.9(13) . .
C9A N3A N1B 111.6(11) . .
C9A N3A C7A 126.3(12) . .
N1B N3A C7A 122.1(13) . .
N3A C9A C8 109.9(11) . .
F3 P1 F4 179.2(8) . .
F3 P1 F2 89.7(7) . .
F4 P1 F2 89.5(7) . .
F3 P1 F1 98.8(7) . .
F4 P1 F1 82.0(7) . .
F2 P1 F1 171.2(8) . .
F3 P1 F5 88.0(7) . .
F4 P1 F5 92.0(7) . .
F2 P1 F5 89.7(5) . .
F1 P1 F5 88.6(4) . .
F3 P1 F6 90.2(6) . .
F4 P1 F6 89.8(6) . .
F2 P1 F6 91.3(5) . .
F1 P1 F6 90.7(4) . .
F5 P1 F6 178.0(7) . .
F12 P2 F9 167.2(8) . .
F12 P2 F8 76.3(10) . .
F9 P2 F8 91.0(8) . .
F12 P2 F10 92.3(7) . .
F9 P2 F10 90.4(7) . .
F8 P2 F10 94.1(7) . .
F12 P2 F11 91.9(12) . .
F9 P2 F11 100.6(12) . .
F8 P2 F11 167.9(15) . .
F10 P2 F11 89.4(7) . .
F12 P2 F7 89.3(7) . .
F9 P2 F7 88.5(6) . .
F8 P2 F7 88.5(7) . .
F10 P2 F7 177.3(8) . .
F11 P2 F7 88.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C11 2.055(5) 2_655
Cu1 C11 2.055(5) .
Cu1 N7 2.085(4) 2_655
Cu1 N7 2.085(4) .
Cu1 Cu2 2.5295(8) .
Cu1 Cu2 2.5295(8) 2_655
Cu2 C38 2.076(5) .
Cu2 C11 2.084(5) .
Cu2 N2 2.102(4) .
Cu2 N11 2.111(4) .
Cu2 Cu2 2.5138(11) 2_655
N2 N1A 1.286(17) .
N2 C8 1.355(7) .
N2 N1B 1.406(16) .
C8 C9B 1.403(19) .
C8 C9A 1.417(17) .
C8 C10 1.482(8) .
N4 C11 1.355(6) .
N4 C12 1.379(7) .
N4 C10 1.442(7) .
N5 C11 1.362(6) .
N5 C17 1.384(7) .
N5 C18 1.472(6) .
C20 C19 1.352(7) .
C20 N7 1.356(6) .
C20 C18 1.498(7) .
N7 N8 1.315(6) .
N8 N6 1.324(6) .
N9 C38 1.355(6) .
N9 C39 1.390(6) .
N9 C37 1.456(6) .
C35 N11 1.344(6) .
C35 C36 1.370(7) .
C35 C37 1.492(7) .
N11 N12 1.319(6) .
N12 N10 1.331(6) .
C12 C13 1.382(8) .
C12 C17 1.394(9) .
C13 C14 1.388(14) .
C14 C15 1.354(15) .
C15 C16 1.384(13) .
C16 C17 1.374(8) .
C19 N6 1.348(7) .
N6 C21 1.483(7) .
C21 C22 1.499(10) .
C22 C27 1.370(11) .
C22 C23 1.387(10) .
C23 C24 1.364(12) .
C24 C25 1.331(13) .
C25 C26 1.417(13) .
C26 C27 1.380(12) .
C28 C29 1.356(13) .
C28 C33 1.379(11) .
C29 C30 1.36(2) .
C30 C31 1.33(2) .
C31 C32 1.345(15) .
C32 C33 1.387(11) .
C33 C34 1.513(9) .
C34 N10 1.466(7) .
N10 C36 1.335(7) .
C38 N9 1.355(6) 2_655
C38 Cu2 2.076(5) 2_655
C39 C39 1.379(10) 2_655
C39 C40 1.381(7) .
C40 C41 1.355(8) .
C41 C41 1.441(13) 2_655
N1A N3B 1.32(2) .
C6B C5B 1.3900 .
C6B C1B 1.3900 .
C6B C7B 1.500(17) .
C5B C4B 1.3900 .
C4B C3B 1.3900 .
C3B C2B 1.3900 .
C2B C1B 1.3900 .
C7B N3B 1.502(16) .
N3B C9B 1.30(2) .
N1B N3A 1.36(2) .
C6A C5A 1.3900 .
C6A C1A 1.3900 .
C6A C7A 1.451(19) .
C5A C4A 1.3900 .
C4A C3A 1.3900 .
C3A C2A 1.3900 .
C2A C1A 1.3900 .
C7A N3A 1.447(16) .
N3A C9A 1.35(2) .
P1 F3 1.483(8) .
P1 F4 1.490(8) .
P1 F2 1.504(6) .
P1 F1 1.510(7) .
P1 F5 1.522(7) .
P1 F6 1.529(6) .
P2 F12 1.509(10) .
P2 F9 1.533(10) .
P2 F8 1.541(11) .
P2 F10 1.546(11) .
P2 F11 1.563(12) .
P2 F7 1.595(11) .
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 -0.035 0.250 379 44 ' '
2 0.000 0.035 0.750 379 44 ' '
3 0.500 0.465 0.250 379 44 ' '
4 0.500 0.535 0.750 379 44 ' '
