#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035878.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_7035878
loop_
_publ_author_name
'Weiss, Daniel T.'
'Altmann, Philipp J.'
'Haslinger, Stefan'
'Jandl, Christian'
'Pöthig, Alexander'
'Cokoja, Mirza'
'Kühn, Fritz E'
_publ_section_title
;
 Structural diversity of late transition metal complexes with flexible
 tetra-NHC ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18329
_journal_page_last               18339
_journal_paper_doi               10.1039/c5dt02386f
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C38 H46 Cu4 N18, 4(F6 P)'
_chemical_formula_sum            'C38 H46 Cu4 F24 N18 P4'
_chemical_formula_weight         1588.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.106(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5785(9)
_cell_length_b                   27.1993(19)
_cell_length_c                   20.0728(13)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.2895
_cell_measurement_theta_min      2.2085
_cell_volume                     6849.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            183264
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.225
_platon_squeeze_details
;
The unit cell contains 6 molecules of acetonitrile which have were as a 
diffuse contribution to the overall scattering without specific atom positions 
by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         17024
_refine_ls_number_restraints     1042
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0654P)²+10.6434P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                14853
_reflns_number_total             17024
_reflns_threshold_expression     i>2σ(i)
_cod_data_source_file            c5dt02386f2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7035878--7035886.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7035878
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.83590(2) 0.38261(2) 0.82051(2) 1.000 0.0259(1) d . . .
Cu2 Cu Uani 0.71581(2) 0.29553(2) 0.75948(2) 1.000 0.0228(1) d . . .
Cu3 Cu Uani 0.73705(2) 0.19207(2) 0.78110(2) 1.000 0.0222(1) d . . .
Cu4 Cu Uani 0.68149(2) 0.10463(2) 0.69427(2) 1.000 0.0215(1) d . . .
P2 P Uani 0.8188(4) 0.27398(15) 0.4243(2) 0.543(6) 0.0687(11) d DUP . 3
P3 P Uani 0.12907(18) 0.00976(7) 0.14501(11) 0.605(3) 0.0639(7) d P . .
P4 P Uani 0.1624(7) 0.2090(3) 0.6296(4) 0.696(6) 0.0264(6) d UP . 5
N1 N Uani 0.7228(2) 0.39079(9) 0.94415(13) 1.000 0.0322(7) d . . .
N2 N Uani 0.61470(18) 0.39708(8) 0.85823(12) 1.000 0.0287(7) d . . .
N3 N Uani 0.51471(18) 0.35370(8) 0.77037(13) 1.000 0.0318(7) d . . .
N4 N Uani 0.47956(17) 0.27920(9) 0.74685(13) 1.000 0.0303(7) d . . .
P5 P Uani 0.50000 0.00000 1.00000 0.952(4) 0.0692(7) d SP . .
N5 N Uani 0.56213(17) 0.21875(8) 0.68192(11) 1.000 0.0257(6) d . . .
N6 N Uani 0.70435(18) 0.20918(8) 0.63190(11) 1.000 0.0241(6) d . . .
F7 F Uani 0.7527(7) 0.2698(3) 0.3540(3) 0.543(6) 0.096(3) d DUP . 3
N7 N Uani 0.82712(17) 0.14754(8) 0.59843(11) 1.000 0.0245(6) d . . .
F8 F Uani 0.8815(7) 0.2741(4) 0.4966(3) 0.543(6) 0.102(3) d DUP . 3
N8 N Uani 0.82669(19) 0.06936(9) 0.59658(13) 1.000 0.0328(7) d . . .
F9 F Uani 0.8284(6) 0.3304(2) 0.4201(3) 0.543(6) 0.097(2) d DUP . 3
N9 N Uani 1.0130(2) 0.41942(10) 0.74783(16) 1.000 0.0446(9) d . . .
N10 N Uani 1.02045(18) 0.34115(8) 0.75420(13) 1.000 0.0316(7) d . . .
F10 F Uani 0.9262(6) 0.2661(4) 0.3888(4) 0.543(6) 0.108(3) d DUP . 3
F11 F Uani 0.8033(8) 0.2165(2) 0.4336(4) 0.543(6) 0.118(3) d DUP . 3
N11 N Uani 0.94045(18) 0.27947(8) 0.82186(13) 1.000 0.0300(7) d . . .
F12 F Uani 0.7104(5) 0.2820(3) 0.4603(3) 0.543(6) 0.093(2) d DUP . 3
N12 N Uani 0.8205(2) 0.26880(9) 0.89083(12) 1.000 0.0324(7) d . . .
N13 N Uani 0.6904(2) 0.21077(8) 0.92265(11) 1.000 0.0313(7) d . . .
N14 N Uani 0.6589(2) 0.13633(8) 0.89726(11) 1.000 0.0289(6) d . . .
N15 N Uani 0.55409(19) 0.09191(8) 0.81310(12) 1.000 0.0283(6) d . . .
N16 N Uani 0.45731(19) 0.09790(9) 0.72192(13) 1.000 0.0323(7) d . . .
N17 N Uani 0.7715(2) 0.32040(9) 0.67085(12) 1.000 0.0329(7) d . . .
N18 N Uani 0.8925(9) 0.1674(4) 0.7765(9) 0.73(2) 0.0269(18) d DUP A 7
N18A N Uani 0.882(2) 0.1625(13) 0.783(2) 0.27(2) 0.031(4) d DUP A 8
C1 C Uani 0.8200(3) 0.38646(14) 0.98823(18) 1.000 0.0461(11) d . . .
C2 C Uani 0.7194(2) 0.39133(9) 0.87714(15) 1.000 0.0284(7) d . . .
C3 C Uani 0.6222(3) 0.39573(11) 0.96715(17) 1.000 0.0372(9) d . . .
C4 C Uani 0.5541(2) 0.39969(11) 0.91293(17) 1.000 0.0367(9) d . . .
C5 C Uani 0.5727(2) 0.39843(10) 0.78873(16) 1.000 0.0325(8) d . . .
C6 C Uani 0.5632(2) 0.31014(9) 0.75925(13) 1.000 0.0251(7) d . . .
C7 C Uani 0.4044(2) 0.34959(13) 0.7656(2) 1.000 0.0515(12) d . . .
C8 C Uani 0.3824(2) 0.30242(12) 0.7511(2) 1.000 0.0496(12) d . . .
C9 C Uani 0.4905(2) 0.22663(10) 0.73451(15) 1.000 0.0299(8) d . . .
C10 C Uani 0.66770(19) 0.20902(8) 0.69406(12) 1.000 0.0209(6) d . . .
C11 C Uani 0.5344(3) 0.22564(13) 0.61493(15) 1.000 0.0395(9) d . . .
C12 C Uani 0.6243(3) 0.21902(12) 0.58290(15) 1.000 0.0389(9) d . . .
C13 C Uani 0.8142(2) 0.19857(9) 0.61935(13) 1.000 0.0255(7) d . . .
C14 C Uani 0.7870(2) 0.10777(9) 0.62920(14) 1.000 0.0271(7) d . . .
C15 C Uani 0.8904(2) 0.13423(11) 0.54800(15) 1.000 0.0343(8) d . . .
C16 C Uani 0.8898(3) 0.08471(12) 0.54701(18) 1.000 0.0423(10) d . . .
C17 C Uani 0.8028(3) 0.01789(11) 0.6105(2) 1.000 0.0500(13) d . . .
C18 C Uani 0.9775(4) 0.47054(12) 0.7539(2) 1.000 0.0636(15) d . . .
C19 C Uani 0.9613(2) 0.38031(10) 0.77151(15) 1.000 0.0316(8) d . . .
C20 C Uani 1.1017(3) 0.40579(14) 0.7170(2) 1.000 0.0599(14) d . . .
C21 C Uani 1.1067(3) 0.35632(13) 0.7203(2) 1.000 0.0509(13) d . . .
C22 C Uani 0.9916(2) 0.28932(10) 0.76120(16) 1.000 0.0330(8) d . . .
C23 C Uani 0.8320(2) 0.28019(9) 0.82563(13) 1.000 0.0243(7) d . . .
C24 C Uani 0.9931(3) 0.26702(13) 0.88218(19) 1.000 0.0481(11) d . . .
C25 C Uani 0.9184(3) 0.25996(14) 0.92506(18) 1.000 0.0536(11) d . . .
C26 C Uani 0.7173(3) 0.26280(10) 0.91795(15) 1.000 0.0366(9) d . . .
C27 C Uani 0.6928(2) 0.17904(9) 0.87106(13) 1.000 0.0251(7) d . . .
C28 C Uani 0.6537(3) 0.18884(12) 0.97897(15) 1.000 0.0438(10) d . . .
C29 C Uani 0.6339(3) 0.14181(12) 0.96305(15) 1.000 0.0437(10) d . . .
C30 C Uani 0.6473(2) 0.09071(9) 0.85996(14) 1.000 0.0300(7) d . . .
C31 C Uani 0.5595(2) 0.09674(9) 0.74612(13) 1.000 0.0261(7) d . . .
C32 C Uani 0.4494(3) 0.09079(12) 0.82999(17) 1.000 0.0414(10) d . . .
C33 C Uani 0.3886(3) 0.09412(13) 0.77240(18) 1.000 0.0437(10) d . . .
C34 C Uani 0.4229(3) 0.10113(14) 0.65110(18) 1.000 0.0464(11) d . . .
C35 C Uani 0.8030(3) 0.34375(14) 0.63010(17) 1.000 0.0490(11) d . . .
C36 C Uani 0.8487(6) 0.3755(2) 0.5797(3) 1.000 0.105(3) d . . .
C37 C Uani 0.9713(6) 0.1471(3) 0.7812(5) 0.73(2) 0.043(2) d DUP A 7
C37A C Uani 0.9460(15) 0.1372(7) 0.7652(11) 0.27(2) 0.039(4) d DUP A 8
C38 C Uani 1.0755(9) 0.1213(5) 0.7836(6) 0.73(2) 0.093(4) d DUP A 7
C38A C Uani 1.0317(17) 0.1024(7) 0.7493(13) 0.27(2) 0.062(6) d DUP A 8
P1 P Uani 0.3205(3) 0.49734(16) 0.8515(2) 0.471(4) 0.0551(9) d DUP B 1
F13 F Uani 0.0599(7) 0.0130(3) 0.0756(3) 0.605(3) 0.129(3) d P . .
F14 F Uani 0.2019(4) 0.0103(2) 0.2101(3) 0.605(3) 0.0890(19) d P . .
F15 F Uani 0.2292(5) 0.0088(2) 0.1034(4) 0.605(3) 0.108(3) d P . .
F16 F Uani 0.1212(4) -0.04877(18) 0.1425(4) 0.605(3) 0.103(2) d P . .
F17 F Uani 0.0258(4) 0.01196(19) 0.1853(3) 0.605(3) 0.0836(19) d P . .
F18 F Uani 0.1331(5) 0.06792(18) 0.1460(3) 0.605(3) 0.100(2) d P . .
P1A P Uani 0.3393(4) 0.50495(16) 0.8568(3) 0.486(4) 0.0756(15) d DUP . 2
F19 F Uani 0.0996(4) 0.21024(19) 0.5570(3) 0.696(6) 0.0469(11) d UP . 5
F20 F Uani 0.2267(4) 0.2054(2) 0.70022(19) 0.696(6) 0.0662(13) d UP . 5
F21 F Uani 0.1722(3) 0.15028(12) 0.62210(19) 0.696(6) 0.0519(11) d UP . 5
F22 F Uani 0.0529(4) 0.20144(17) 0.6635(3) 0.696(6) 0.0459(11) d UP . 5
F23 F Uani 0.1537(4) 0.26645(12) 0.63540(18) 0.696(6) 0.0544(13) d UP . 5
F24 F Uani 0.2730(3) 0.21544(19) 0.5944(2) 0.696(6) 0.0572(13) d UP . 5
P2A P Uani 0.8297(4) 0.2612(2) 0.4159(2) 0.430(5) 0.0663(13) d DUP . 4
F25 F Uani 0.5549(3) -0.05178(9) 1.01616(13) 0.952(4) 0.0848(12) d P . .
F26 F Uani 0.4853(4) 0.00739(9) 1.07769(13) 0.952(4) 0.0944(15) d P . .
F27 F Uani 0.3869(3) -0.02664(11) 0.99231(18) 0.952(4) 0.0977(13) d P . .
F1 F Uani 0.3223(5) 0.4417(2) 0.8786(5) 0.471(4) 0.087(2) d DUP B 1
F2 F Uani 0.3162(6) 0.5474(3) 0.8160(5) 0.471(4) 0.104(3) d DUP B 1
F3 F Uani 0.4469(5) 0.5018(3) 0.8611(5) 0.471(4) 0.097(2) d DUP B 1
F4 F Uani 0.2820(7) 0.5159(3) 0.9194(3) 0.471(4) 0.107(3) d DUP B 1
P4A P Uani 0.162(2) 0.2109(10) 0.6314(13) 0.292(6) 0.0385(17) d UP . 6
F5 F Uani 0.1987(4) 0.4918(2) 0.8309(4) 0.471(4) 0.0761(19) d DUP B 1
F6 F Uani 0.3410(7) 0.4685(3) 0.7836(4) 0.471(4) 0.114(3) d DUP B 1
F1A F Uani 0.3427(5) 0.4488(2) 0.8344(5) 0.486(4) 0.090(2) d DUP . 2
F2A F Uani 0.3412(5) 0.56115(18) 0.8693(4) 0.486(4) 0.088(2) d DUP . 2
F3A F Uani 0.4186(6) 0.4981(2) 0.9222(3) 0.486(4) 0.089(2) d DUP . 2
F4A F Uani 0.2246(7) 0.4988(3) 0.8820(6) 0.486(4) 0.125(3) d DUP . 2
F5A F Uani 0.2804(7) 0.5179(3) 0.7873(4) 0.486(4) 0.117(3) d DUP . 2
F6A F Uani 0.4457(6) 0.5070(3) 0.8179(4) 0.486(4) 0.096(2) d DUP . 2
F7A F Uani 0.7555(8) 0.2491(4) 0.3499(4) 0.430(5) 0.087(3) d DUP . 4
F8A F Uani 0.8976(8) 0.2706(5) 0.4847(4) 0.430(5) 0.095(3) d DUP . 4
F9A F Uani 0.9117(8) 0.2887(4) 0.3763(5) 0.430(5) 0.102(3) d DUP . 4
F10A F Uani 0.8914(7) 0.2109(3) 0.4068(4) 0.430(5) 0.093(3) d DUP . 4
F11A F Uani 0.7424(6) 0.2343(4) 0.4558(3) 0.430(5) 0.098(3) d DUP . 4
F12A F Uani 0.7678(8) 0.3113(4) 0.4243(5) 0.430(5) 0.112(3) d DUP . 4
F19A F Uani 0.1308(11) 0.1982(5) 0.5583(7) 0.292(6) 0.052(3) d UP . 6
F20A F Uani 0.1927(7) 0.2288(3) 0.7073(4) 0.292(6) 0.042(2) d UP . 6
F21A F Uani 0.2318(9) 0.1658(4) 0.6443(5) 0.292(6) 0.065(3) d UP . 6
F22A F Uani 0.2593(7) 0.2415(4) 0.6063(5) 0.292(6) 0.059(3) d UP . 6
F23A F Uani 0.0911(8) 0.2615(3) 0.6218(4) 0.292(6) 0.050(2) d UP . 6
F24A F Uani 0.0615(12) 0.1843(5) 0.6563(8) 0.292(6) 0.054(3) d UP . 6
H1A H Uiso 0.88040 0.37920 0.96160 1.000 0.0690 c RU . .
H1B H Uiso 0.81170 0.35980 1.02030 1.000 0.0690 c RU . .
H1C H Uiso 0.83320 0.41750 1.01230 1.000 0.0690 c RU . .
H3 H Uiso 0.60490 0.39620 1.01240 1.000 0.0450 c RU . .
H4 H Uiso 0.47900 0.40350 0.91220 1.000 0.0440 c RU . .
H5A H Uiso 0.52460 0.42710 0.78170 1.000 0.0390 c RU . .
H5B H Uiso 0.63230 0.40250 0.75950 1.000 0.0390 c RU . .
H7 H Uiso 0.35440 0.37510 0.77150 1.000 0.0620 c RU . .
H8 H Uiso 0.31380 0.28780 0.74490 1.000 0.0590 c RU . .
H9A H Uiso 0.51900 0.21000 0.77590 1.000 0.0360 c RU . .
H9B H Uiso 0.41980 0.21230 0.72120 1.000 0.0360 c RU . .
H11 H Uiso 0.46560 0.23350 0.59510 1.000 0.0470 c RU . .
H12 H Uiso 0.63100 0.22080 0.53610 1.000 0.0470 c RU . .
H13A H Uiso 0.86040 0.20480 0.66050 1.000 0.0310 c RU . .
H13B H Uiso 0.83700 0.22080 0.58410 1.000 0.0310 c RU . .
H15 H Uiso 0.92680 0.15560 0.51980 1.000 0.0410 c RU . .
H16 H Uiso 0.92600 0.06420 0.51770 1.000 0.0510 c RU . .
H17A H Uiso 0.75500 0.00460 0.57410 1.000 0.0750 c RU . .
H17B H Uiso 0.76820 0.01570 0.65260 1.000 0.0750 c RU . .
H17C H Uiso 0.86910 -0.00110 0.61400 1.000 0.0750 c RU . .
H18A H Uiso 0.97130 0.48590 0.70960 1.000 0.0960 c RU . .
H18B H Uiso 1.02950 0.48870 0.78300 1.000 0.0960 c RU . .
H18C H Uiso 0.90800 0.47110 0.77300 1.000 0.0960 c RU . .
H20 H Uiso 1.15040 0.42700 0.69720 1.000 0.0720 c RU . .
H21 H Uiso 1.15920 0.33590 0.70280 1.000 0.0610 c RU . .
H22A H Uiso 0.94300 0.27960 0.72250 1.000 0.0400 c RU . .
H22B H Uiso 1.05680 0.26900 0.76060 1.000 0.0400 c RU . .
H24 H Uiso 1.06800 0.26410 0.89140 1.000 0.0580 c RU . .
H25 H Uiso 0.93000 0.25060 0.97060 1.000 0.0640 c RU . .
H26A H Uiso 0.66200 0.27980 0.88880 1.000 0.0440 c RU . .
H26B H Uiso 0.71880 0.27800 0.96280 1.000 0.0440 c RU . .
H28 H Uiso 0.64440 0.20420 1.02070 1.000 0.0520 c RU . .
H29 H Uiso 0.60780 0.11710 0.99110 1.000 0.0520 c RU . .
H30A H Uiso 0.71170 0.08520 0.83530 1.000 0.0360 c RU . .
H30B H Uiso 0.64090 0.06300 0.89140 1.000 0.0360 c RU . .
H32 H Uiso 0.42530 0.08820 0.87360 1.000 0.0500 c RU . .
H33 H Uiso 0.31290 0.09390 0.76730 1.000 0.0520 c RU . .
H34A H Uiso 0.48520 0.10590 0.62520 1.000 0.0700 c RU . .
H34B H Uiso 0.37410 0.12900 0.64370 1.000 0.0700 c RU . .
H34C H Uiso 0.38640 0.07070 0.63690 1.000 0.0700 c RU . .
H36A H Uiso 0.92360 0.36660 0.57580 1.000 0.1570 c RU . .
H36B H Uiso 0.84420 0.41000 0.59340 1.000 0.1570 c RU . .
H36C H Uiso 0.80880 0.37090 0.53640 1.000 0.1570 c RU . .
H38A H Uiso 1.09720 0.11680 0.73810 0.73(2) 0.1400 c RUP A 7
H38B H Uiso 1.06880 0.08910 0.80490 0.73(2) 0.1400 c RUP A 7
H38C H Uiso 1.12930 0.14090 0.80940 0.73(2) 0.1400 c RUP A 7
H38D H Uiso 1.05640 0.11050 0.70530 0.27(2) 0.0930 c RUP A 8
H38E H Uiso 1.00390 0.06880 0.74870 0.27(2) 0.0930 c RUP A 8
H38F H Uiso 1.09140 0.10520 0.78320 0.27(2) 0.0930 c RUP A 8
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
_geom_angle_publ_flag
C2 Cu1 C19 172.48(12) . . yes
N17 Cu2 C6 108.85(10) . . yes
N17 Cu2 C23 111.84(10) . . yes
C6 Cu2 C23 137.04(11) . . yes
N18 Cu3 C10 113.5(5) . . yes
N18 Cu3 C27 108.3(5) . . yes
C10 Cu3 C27 136.85(10) . . yes
N18A Cu3 C10 117.6(12) . . yes
N18A Cu3 C27 103.3(11) . . yes
C14 Cu4 C31 169.60(11) . . yes
F7 P2 F9 93.5(4) . . yes
F7 P2 F10 90.0(5) . . yes
F7 P2 F11 88.5(5) . . yes
F7 P2 F12 90.1(4) . . yes
F8 P2 F9 90.7(5) . . yes
F8 P2 F10 91.6(5) . . yes
F8 P2 F11 87.3(5) . . yes
F8 P2 F12 88.3(4) . . yes
F9 P2 F10 92.1(5) . . yes
F9 P2 F11 175.4(5) . . yes
F9 P2 F12 87.8(5) . . yes
F10 P2 F11 92.0(6) . . yes
F10 P2 F12 179.9(7) . . yes
F11 P2 F12 88.0(5) . . yes
F7 P2 F8 175.5(6) . . yes
F13 P3 F16 89.9(4) . . yes
F13 P3 F17 91.6(4) . . yes
F13 P3 F18 88.3(4) . . yes
F14 P3 F15 90.0(4) . . yes
F14 P3 F16 93.9(3) . . yes
F14 P3 F17 91.5(3) . . yes
F14 P3 F18 87.9(3) . . yes
F15 P3 F16 91.0(3) . . yes
F15 P3 F17 178.0(4) . . yes
F15 P3 F18 89.8(3) . . yes
F16 P3 F17 90.1(3) . . yes
F16 P3 F18 178.0(3) . . yes
F17 P3 F18 89.0(3) . . yes
F13 P3 F14 175.1(4) . . yes
F13 P3 F15 86.8(4) . . yes
F19 P4 F20 177.3(6) . . yes
F19 P4 F22 90.4(5) . . yes
F19 P4 F23 90.8(5) . . yes
F19 P4 F24 89.1(5) . . yes
F20 P4 F21 89.1(5) . . yes
F20 P4 F22 90.7(5) . . yes
F20 P4 F23 91.7(5) . . yes
F20 P4 F24 89.9(5) . . yes
F21 P4 F22 89.2(5) . . yes
F21 P4 F23 178.8(6) . . yes
F21 P4 F24 89.6(5) . . yes
F22 P4 F23 91.7(5) . . yes
F22 P4 F24 178.7(7) . . yes
F23 P4 F24 89.5(5) . . yes
F19 P4 F21 88.4(5) . . yes
C1 N1 C3 123.4(3) . . yes
C1 N1 C2 124.9(3) . . yes
C2 N1 C3 111.6(3) . . yes
C4 N2 C5 125.2(2) . . yes
C2 N2 C4 111.4(2) . . yes
C2 N2 C5 123.4(2) . . yes
C6 N3 C7 112.1(2) . . yes
C5 N3 C6 123.3(2) . . yes
C5 N3 C7 124.5(2) . . yes
C8 N4 C9 123.5(2) . . yes
C6 N4 C8 112.5(2) . . yes
C6 N4 C9 123.9(2) . . yes
C9 N5 C11 124.2(2) . . yes
C9 N5 C10 123.2(2) . . yes
F25 P5 F26 89.50(15) . . yes
F25 P5 F27 89.35(17) . . yes
F25 P5 F25 180.00 . 3_657 yes
F25 P5 F26 90.50(15) . 3_657 yes
F25 P5 F27 90.65(17) . 3_657 yes
F26 P5 F27 89.3(2) . . yes
F25 P5 F26 90.50(15) 3_657 . yes
F26 P5 F26 180.00 . 3_657 yes
F26 P5 F27 90.8(2) . 3_657 yes
F25 P5 F27 90.65(17) 3_657 . yes
F26 P5 F27 90.8(2) 3_657 . yes
F27 P5 F27 180.00 . 3_657 yes
F25 P5 F26 89.50(15) 3_657 3_657 yes
F25 P5 F27 89.35(17) 3_657 3_657 yes
F26 P5 F27 89.3(2) 3_657 3_657 yes
C10 N5 C11 112.2(2) . . yes
C10 N6 C12 112.1(2) . . yes
C10 N6 C13 123.2(2) . . yes
C12 N6 C13 124.7(2) . . yes
C13 N7 C15 122.8(2) . . yes
C14 N7 C15 112.1(2) . . yes
C13 N7 C14 124.9(2) . . yes
C14 N8 C16 111.6(2) . . yes
C14 N8 C17 124.1(3) . . yes
C16 N8 C17 124.3(3) . . yes
C19 N9 C20 112.0(3) . . yes
C18 N9 C20 123.9(3) . . yes
C18 N9 C19 124.0(3) . . yes
C19 N10 C22 125.9(2) . . yes
C19 N10 C21 110.8(2) . . yes
C21 N10 C22 122.8(2) . . yes
C22 N11 C23 123.3(2) . . yes
C22 N11 C24 124.8(3) . . yes
C23 N11 C24 111.8(3) . . yes
C23 N12 C26 123.0(2) . . yes
C25 N12 C26 125.5(3) . . yes
C23 N12 C25 111.3(3) . . yes
C26 N13 C27 123.5(2) . . yes
C26 N13 C28 124.2(2) . . yes
C27 N13 C28 112.2(2) . . yes
C29 N14 C30 124.2(2) . . yes
C27 N14 C30 123.7(2) . . yes
C27 N14 C29 112.1(2) . . yes
C31 N15 C32 111.2(2) . . yes
C30 N15 C32 125.5(2) . . yes
C30 N15 C31 123.3(2) . . yes
C31 N16 C33 111.5(3) . . yes
C31 N16 C34 124.3(3) . . yes
C33 N16 C34 124.2(3) . . yes
Cu2 N17 C35 164.4(3) . . yes
Cu3 N18 C37 167.3(11) . . yes
Cu3 N18A C37A 155(3) . . yes
Cu1 C2 N1 128.1(2) . . yes
N1 C2 N2 104.1(2) . . yes
Cu1 C2 N2 127.8(2) . . yes
N1 C3 C4 106.5(3) . . yes
N2 C4 C3 106.5(3) . . yes
N2 C5 N3 111.3(2) . . yes
N3 C6 N4 102.7(2) . . yes
Cu2 C6 N3 128.88(19) . . yes
Cu2 C6 N4 128.42(19) . . yes
N3 C7 C8 106.4(3) . . yes
N4 C8 C7 106.3(2) . . yes
N4 C9 N5 109.8(2) . . yes
N5 C10 N6 103.1(2) . . yes
Cu3 C10 N5 125.10(18) . . yes
Cu3 C10 N6 131.50(18) . . yes
N5 C11 C12 106.5(3) . . yes
N6 C12 C11 106.2(3) . . yes
N6 C13 N7 111.4(2) . . yes
Cu4 C14 N8 126.25(19) . . yes
N7 C14 N8 103.5(2) . . yes
Cu4 C14 N7 129.64(19) . . yes
N7 C15 C16 105.7(3) . . yes
N8 C16 C15 107.1(3) . . yes
Cu1 C19 N9 126.1(2) . . yes
Cu1 C19 N10 129.9(2) . . yes
N9 C19 N10 104.0(2) . . yes
N9 C20 C21 106.6(3) . . yes
N10 C21 C20 106.6(3) . . yes
N10 C22 N11 112.8(2) . . yes
Cu2 C23 N12 125.26(19) . . yes
N11 C23 N12 103.0(2) . . yes
Cu2 C23 N11 131.8(2) . . yes
N11 C24 C25 106.6(3) . . yes
N12 C25 C24 107.3(3) . . yes
N12 C26 N13 110.5(2) . . yes
N13 C27 N14 103.0(2) . . yes
Cu3 C27 N14 129.05(19) . . yes
Cu3 C27 N13 127.93(19) . . yes
N13 C28 C29 106.5(3) . . yes
N14 C29 C28 106.2(3) . . yes
N14 C30 N15 111.2(2) . . yes
Cu4 C31 N15 130.10(19) . . yes
Cu4 C31 N16 125.5(2) . . yes
N15 C31 N16 104.3(2) . . yes
N15 C32 C33 106.3(3) . . yes
N16 C33 C32 106.8(3) . . yes
N17 C35 C36 176.7(4) . . yes
N18 C37 C38 176.9(13) . . yes
N18A C37A C38A 174(3) . . yes
F1 P1 F2 172.1(6) . . yes
F1 P1 F4 90.4(5) . . yes
F1 P1 F5 89.4(4) . . yes
F1 P1 F3 92.4(4) . . yes
N1 C1 H1A 109.00 . . no
N1 C1 H1B 109.00 . . no
N1 C1 H1C 109.00 . . no
H1A C1 H1B 109.00 . . no
H1A C1 H1C 109.00 . . no
H1B C1 H1C 110.00 . . no
F2 P1 F6 92.4(5) . . yes
F3 P1 F4 103.8(5) . . yes
F3 P1 F5 171.6(5) . . yes
F1 P1 F6 80.1(5) . . yes
F2 P1 F3 89.4(5) . . yes
F2 P1 F4 96.6(5) . . yes
F2 P1 F5 87.8(4) . . yes
F3 P1 F6 85.4(5) . . yes
F4 P1 F5 84.4(5) . . yes
F4 P1 F6 167.1(5) . . yes
F5 P1 F6 86.7(5) . . yes
C4 C3 H3 127.00 . . no
N1 C3 H3 127.00 . . no
N2 C4 H4 127.00 . . no
C3 C4 H4 127.00 . . no
N2 C5 H5B 109.00 . . no
N3 C5 H5A 109.00 . . no
H5A C5 H5B 108.00 . . no
N3 C5 H5B 109.00 . . no
N2 C5 H5A 109.00 . . no
N3 C7 H7 127.00 . . no
C8 C7 H7 127.00 . . no
C7 C8 H8 127.00 . . no
N4 C8 H8 127.00 . . no
N5 C9 H9A 110.00 . . no
N4 C9 H9B 110.00 . . no
N5 C9 H9B 110.00 . . no
H9A C9 H9B 108.00 . . no
N4 C9 H9A 110.00 . . no
N5 C11 H11 127.00 . . no
C12 C11 H11 127.00 . . no
C11 C12 H12 127.00 . . no
N6 C12 H12 127.00 . . no
N6 C13 H13A 109.00 . . no
N6 C13 H13B 109.00 . . no
N7 C13 H13A 109.00 . . no
N7 C13 H13B 109.00 . . no
H13A C13 H13B 108.00 . . no
C16 C15 H15 127.00 . . no
N7 C15 H15 127.00 . . no
C15 C16 H16 126.00 . . no
N8 C16 H16 126.00 . . no
N8 C17 H17B 109.00 . . no
N8 C17 H17C 109.00 . . no
N8 C17 H17A 109.00 . . no
H17A C17 H17C 109.00 . . no
H17B C17 H17C 110.00 . . no
H17A C17 H17B 109.00 . . no
N9 C18 H18A 109.00 . . no
N9 C18 H18C 109.00 . . no
H18A C18 H18B 109.00 . . no
N9 C18 H18B 109.00 . . no
H18B C18 H18C 110.00 . . no
H18A C18 H18C 109.00 . . no
N9 C20 H20 127.00 . . no
C21 C20 H20 127.00 . . no
C20 C21 H21 127.00 . . no
N10 C21 H21 127.00 . . no
N11 C22 H22A 109.00 . . no
N11 C22 H22B 109.00 . . no
H22A C22 H22B 108.00 . . no
N10 C22 H22B 109.00 . . no
N10 C22 H22A 109.00 . . no
N11 C24 H24 127.00 . . no
C25 C24 H24 127.00 . . no
N12 C25 H25 126.00 . . no
C24 C25 H25 126.00 . . no
N12 C26 H26B 110.00 . . no
N13 C26 H26A 110.00 . . no
N12 C26 H26A 110.00 . . no
N13 C26 H26B 110.00 . . no
H26A C26 H26B 108.00 . . no
N13 C28 H28 127.00 . . no
C29 C28 H28 127.00 . . no
N14 C29 H29 127.00 . . no
C28 C29 H29 127.00 . . no
N14 C30 H30B 109.00 . . no
N14 C30 H30A 109.00 . . no
H30A C30 H30B 108.00 . . no
N15 C30 H30A 109.00 . . no
N15 C30 H30B 109.00 . . no
N15 C32 H32 127.00 . . no
C33 C32 H32 127.00 . . no
N16 C33 H33 127.00 . . no
C32 C33 H33 127.00 . . no
H34B C34 H34C 110.00 . . no
H34A C34 H34C 109.00 . . no
N16 C34 H34B 109.00 . . no
N16 C34 H34C 109.00 . . no
N16 C34 H34A 109.00 . . no
H34A C34 H34B 109.00 . . no
C35 C36 H36B 110.00 . . no
C35 C36 H36C 109.00 . . no
C35 C36 H36A 109.00 . . no
H36A C36 H36B 109.00 . . no
H36A C36 H36C 109.00 . . no
H36B C36 H36C 110.00 . . no
C37 C38 H38B 109.00 . . no
C37 C38 H38C 110.00 . . no
H38A C38 H38B 109.00 . . no
C37 C38 H38A 109.00 . . no
H38A C38 H38C 109.00 . . no
H38B C38 H38C 109.00 . . no
H38E C38A H38F 110.00 . . no
H38D C38A H38E 110.00 . . no
H38D C38A H38F 109.00 . . no
C37A C38A H38D 109.00 . . no
C37A C38A H38E 109.00 . . no
C37A C38A H38F 109.00 . . no
F1A P1A F2A 172.4(6) . . yes
F1A P1A F3A 95.3(5) . . yes
F1A P1A F4A 91.9(5) . . yes
F1A P1A F5A 89.1(5) . . yes
F1A P1A F6A 81.7(5) . . yes
F2A P1A F3A 88.9(4) . . yes
F2A P1A F4A 93.3(5) . . yes
F2A P1A F5A 85.6(5) . . yes
F2A P1A F6A 92.4(5) . . yes
F3A P1A F4A 104.8(6) . . yes
F3A P1A F5A 168.4(5) . . yes
F3A P1A F6A 84.9(5) . . yes
F4A P1A F5A 85.7(6) . . yes
F4A P1A F6A 168.9(6) . . yes
F5A P1A F6A 85.2(5) . . yes
F7A P2A F8A 175.5(6) . . yes
F7A P2A F9A 92.6(6) . . yes
F7A P2A F10A 89.3(5) . . yes
F7A P2A F11A 86.5(5) . . yes
F7A P2A F12A 90.2(6) . . yes
F8A P2A F9A 91.9(6) . . yes
F8A P2A F10A 90.1(6) . . yes
F8A P2A F11A 89.1(5) . . yes
F8A P2A F12A 90.4(6) . . yes
F9A P2A F10A 90.5(6) . . yes
F9A P2A F11A 178.0(6) . . yes
F9A P2A F12A 89.4(6) . . yes
F10A P2A F11A 91.3(6) . . yes
F10A P2A F12A 179.5(5) . . yes
F11A P2A F12A 88.8(6) . . yes
F19A P4A F20A 176(2) . . yes
F19A P4A F21A 95.0(16) . . yes
F19A P4A F22A 88.0(15) . . yes
F19A P4A F23A 88.7(14) . . yes
F19A P4A F24A 92.5(16) . . yes
F20A P4A F21A 89.2(14) . . yes
F20A P4A F22A 90.2(14) . . yes
F20A P4A F23A 87.1(14) . . yes
F20A P4A F24A 89.0(15) . . yes
F21A P4A F22A 91.6(15) . . yes
F21A P4A F23A 176.1(16) . . yes
F21A P4A F24A 92.4(16) . . yes
F22A P4A F23A 87.0(14) . . yes
F22A P4A F24A 176(2) . . yes
F23A P4A F24A 88.9(14) . . yes
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 C2 1.932(3) . yes
Cu1 C19 1.919(3) . yes
Cu2 N17 2.072(2) . yes
Cu2 C6 1.960(3) . yes
Cu2 C23 1.948(3) . yes
Cu3 N18 2.076(11) . yes
Cu3 C10 1.951(2) . yes
Cu3 C27 1.960(3) . yes
Cu3 N18A 1.99(3) . yes
Cu4 C14 1.930(3) . yes
Cu4 C31 1.927(3) . yes
P2 F12 1.603(8) . yes
P2 F9 1.542(7) . yes
P2 F7 1.590(8) . yes
P2 F8 1.601(8) . yes
P2 F10 1.586(9) . yes
P2 F11 1.588(7) . yes
P3 F13 1.591(7) . yes
P3 F15 1.561(7) . yes
P3 F16 1.596(5) . yes
P3 F14 1.541(6) . yes
P3 F18 1.583(5) . yes
P3 F17 1.580(6) . yes
P4 F24 1.614(9) . yes
P4 F23 1.571(9) . yes
P4 F19 1.608(10) . yes
P4 F20 1.584(9) . yes
P4 F21 1.610(9) . yes
P4 F22 1.593(10) . yes
N1 C2 1.343(4) . yes
N1 C1 1.462(5) . yes
N1 C3 1.384(5) . yes
N2 C5 1.456(4) . yes
N2 C2 1.353(3) . yes
N2 C4 1.383(4) . yes
N3 C5 1.452(4) . yes
N3 C6 1.358(3) . yes
N3 C7 1.389(3) . yes
N4 C6 1.356(3) . yes
N4 C8 1.384(4) . yes
N4 C9 1.459(4) . yes
N5 C10 1.359(3) . yes
P5 F25 1.592(3) 3_657 yes
N5 C11 1.378(4) . yes
P5 F27 1.594(4) . yes
N5 C9 1.452(4) . yes
P5 F25 1.592(3) . yes
P5 F26 1.596(3) . yes
P5 F27 1.594(4) 3_657 yes
P5 F26 1.596(3) 3_657 yes
N6 C12 1.382(4) . yes
N6 C10 1.361(3) . yes
N6 C13 1.451(3) . yes
N7 C13 1.463(3) . yes
N7 C14 1.361(3) . yes
N7 C15 1.380(4) . yes
N8 C14 1.348(4) . yes
N8 C16 1.381(4) . yes
N8 C17 1.463(4) . yes
N9 C19 1.351(4) . yes
N9 C20 1.365(5) . yes
N9 C18 1.468(4) . yes
N10 C19 1.359(3) . yes
N10 C21 1.384(4) . yes
N10 C22 1.465(3) . yes
N11 C22 1.442(4) . yes
N11 C23 1.372(3) . yes
N11 C24 1.380(5) . yes
N12 C23 1.363(4) . yes
N12 C25 1.388(4) . yes
N12 C26 1.452(4) . yes
N13 C26 1.460(4) . yes
N13 C27 1.350(3) . yes
N13 C28 1.386(4) . yes
N14 C30 1.451(3) . yes
N14 C29 1.387(4) . yes
N14 C27 1.357(3) . yes
N15 C31 1.357(4) . yes
N15 C32 1.383(4) . yes
N15 C30 1.450(4) . yes
N16 C34 1.459(4) . yes
N16 C31 1.342(4) . yes
N16 C33 1.382(4) . yes
N17 C35 1.130(4) . yes
N18 C37 1.133(14) . yes
N18A C37A 1.14(4) . yes
C3 C4 1.340(5) . no
C7 C8 1.340(5) . no
C11 C12 1.352(5) . no
C15 C16 1.347(4) . no
C20 C21 1.348(5) . no
C24 C25 1.333(5) . no
C28 C29 1.338(5) . no
C32 C33 1.343(5) . no
C35 C36 1.478(7) . no
C37 C38 1.485(14) . no
C37A C38A 1.49(3) . no
C1 H1A 0.9800 . no
P1 F1 1.608(8) . yes
P1 F2 1.536(10) . yes
P1 F3 1.592(7) . yes
P1 F4 1.563(8) . yes
P1 F5 1.565(7) . yes
P1 F6 1.609(9) . yes
C1 H1C 0.9800 . no
C1 H1B 0.9800 . no
C3 H3 0.9500 . no
C4 H4 0.9500 . no
C5 H5B 0.9900 . no
C5 H5A 0.9900 . no
C7 H7 0.9500 . no
C8 H8 0.9500 . no
C9 H9A 0.9900 . no
C9 H9B 0.9900 . no
C11 H11 0.9500 . no
C12 H12 0.9500 . no
C13 H13A 0.9900 . no
C13 H13B 0.9900 . no
C15 H15 0.9500 . no
C16 H16 0.9500 . no
C17 H17A 0.9800 . no
C17 H17B 0.9800 . no
C17 H17C 0.9800 . no
C18 H18A 0.9800 . no
C18 H18B 0.9800 . no
C18 H18C 0.9800 . no
C20 H20 0.9500 . no
C21 H21 0.9500 . no
C22 H22A 0.9900 . no
C22 H22B 0.9900 . no
C24 H24 0.9500 . no
C25 H25 0.9500 . no
C26 H26B 0.9900 . no
C26 H26A 0.9900 . no
C28 H28 0.9500 . no
C29 H29 0.9500 . no
C30 H30A 0.9900 . no
C30 H30B 0.9900 . no
C32 H32 0.9500 . no
C33 H33 0.9500 . no
C34 H34C 0.9800 . no
C34 H34A 0.9800 . no
C34 H34B 0.9800 . no
C36 H36C 0.9800 . no
C36 H36A 0.9800 . no
C36 H36B 0.9800 . no
C38 H38C 0.9800 . no
C38 H38A 0.9800 . no
C38 H38B 0.9800 . no
C38A H38F 0.9800 . no
C38A H38D 0.9800 . no
C38A H38E 0.9800 . no
P1A F1A 1.594(7) . yes
P1A F2A 1.549(7) . yes
P1A F3A 1.602(9) . yes
P1A F4A 1.572(11) . yes
P1A F5A 1.572(10) . yes
P1A F6A 1.598(9) . yes
P2A F7A 1.599(10) . yes
P2A F8A 1.592(10) . yes
P2A F9A 1.540(11) . yes
P2A F10A 1.590(10) . yes
P2A F11A 1.584(9) . yes
P2A F12A 1.584(12) . yes
P4A F19A 1.53(3) . yes
P4A F20A 1.62(3) . yes
P4A F21A 1.52(3) . yes
P4A F22A 1.59(3) . yes
P4A F23A 1.64(3) . yes
P4A F24A 1.57(3) . yes
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_publ_flag
N17 Cu2 C6 N3 -77.2(3) no
N17 Cu2 C6 N4 101.7(3) no
C23 Cu2 C6 N3 83.4(3) no
C23 Cu2 C6 N4 -97.7(3) no
N17 Cu2 C23 N11 -5.7(3) no
N17 Cu2 C23 N12 171.7(2) no
C6 Cu2 C23 N11 -165.9(2) no
C6 Cu2 C23 N12 11.4(3) no
N18 Cu3 C10 N5 169.4(4) no
N18 Cu3 C10 N6 -2.7(4) no
C27 Cu3 C10 N5 5.0(3) no
C27 Cu3 C10 N6 -167.1(2) no
N18 Cu3 C27 N13 99.3(4) no
N18 Cu3 C27 N14 -79.6(4) no
C10 Cu3 C27 N13 -95.8(3) no
C10 Cu3 C27 N14 85.4(3) no
C1 N1 C2 Cu1 4.3(4) no
C1 N1 C2 N2 -178.5(3) no
C3 N1 C2 Cu1 -176.8(2) no
C3 N1 C2 N2 0.4(3) no
C1 N1 C3 C4 178.7(3) no
C2 N1 C3 C4 -0.3(3) no
C4 N2 C2 Cu1 176.8(2) no
C4 N2 C2 N1 -0.4(3) no
C5 N2 C2 Cu1 -1.1(4) no
C5 N2 C2 N1 -178.4(2) no
C2 N2 C4 C3 0.3(3) no
C5 N2 C4 C3 178.2(2) no
C2 N2 C5 N3 107.6(3) no
C4 N2 C5 N3 -70.0(3) no
C6 N3 C5 N2 -75.1(3) no
C7 N3 C5 N2 101.3(3) no
C5 N3 C6 Cu2 -3.5(4) no
C5 N3 C6 N4 177.4(3) no
C7 N3 C6 Cu2 179.7(2) no
C7 N3 C6 N4 0.6(3) no
C5 N3 C7 C8 -176.8(3) no
C6 N3 C7 C8 0.0(4) no
C8 N4 C6 Cu2 180.0(2) no
C8 N4 C6 N3 -0.9(3) no
C9 N4 C6 Cu2 3.6(4) no
C9 N4 C6 N3 -177.3(3) no
C6 N4 C8 C7 0.9(4) no
C9 N4 C8 C7 177.4(3) no
C6 N4 C9 N5 -52.3(4) no
C8 N4 C9 N5 131.7(3) no
C10 N5 C9 N4 95.7(3) no
C11 N5 C9 N4 -76.7(3) no
C9 N5 C10 Cu3 11.8(3) no
C9 N5 C10 N6 -174.3(2) no
C11 N5 C10 Cu3 -175.0(2) no
C11 N5 C10 N6 -1.1(3) no
C9 N5 C11 C12 174.5(3) no
C10 N5 C11 C12 1.4(4) no
C12 N6 C10 Cu3 173.8(2) no
C12 N6 C10 N5 0.4(3) no
C13 N6 C10 Cu3 -4.3(4) no
C13 N6 C10 N5 -177.7(2) no
C10 N6 C12 C11 0.4(3) no
C13 N6 C12 C11 178.5(3) no
C10 N6 C13 N7 98.3(3) no
C12 N6 C13 N7 -79.6(3) no
C14 N7 C13 N6 -47.3(3) no
C15 N7 C13 N6 138.7(2) no
C13 N7 C14 Cu4 14.0(4) no
C13 N7 C14 N8 -174.7(2) no
C15 N7 C14 Cu4 -171.5(2) no
C15 N7 C14 N8 -0.1(3) no
C13 N7 C15 C16 174.8(3) no
C14 N7 C15 C16 0.1(3) no
C16 N8 C14 Cu4 171.8(2) no
C16 N8 C14 N7 0.1(3) no
C17 N8 C14 Cu4 -6.2(4) no
C17 N8 C14 N7 -178.0(3) no
C14 N8 C16 C15 0.0(4) no
C17 N8 C16 C15 178.0(3) no
C18 N9 C19 Cu1 -2.7(5) no
C18 N9 C19 N10 179.1(3) no
C20 N9 C19 Cu1 177.9(3) no
C20 N9 C19 N10 -0.3(4) no
C18 N9 C20 C21 -178.8(3) no
C19 N9 C20 C21 0.7(4) no
C21 N10 C19 Cu1 -178.3(3) no
C21 N10 C19 N9 -0.2(4) no
C22 N10 C19 Cu1 9.7(4) no
C22 N10 C19 N9 -172.2(3) no
C19 N10 C21 C20 0.6(4) no
C22 N10 C21 C20 172.8(3) no
C19 N10 C22 N11 -38.6(4) no
C21 N10 C22 N11 150.3(3) no
C23 N11 C22 N10 92.4(3) no
C24 N11 C22 N10 -89.4(3) no
C22 N11 C23 Cu2 -2.5(4) no
C22 N11 C23 N12 179.7(2) no
C24 N11 C23 Cu2 179.1(2) no
C24 N11 C23 N12 1.3(3) no
C22 N11 C24 C25 -178.7(3) no
C23 N11 C24 C25 -0.3(4) no
C25 N12 C23 Cu2 -179.8(2) no
C25 N12 C23 N11 -1.8(3) no
C26 N12 C23 Cu2 5.2(4) no
C26 N12 C23 N11 -176.9(2) no
C23 N12 C25 C24 1.7(4) no
C26 N12 C25 C24 176.6(3) no
C23 N12 C26 N13 99.7(3) no
C25 N12 C26 N13 -74.7(4) no
C27 N13 C26 N12 -52.2(4) no
C28 N13 C26 N12 131.7(3) no
C26 N13 C27 Cu3 3.0(4) no
C26 N13 C27 N14 -177.9(3) no
C28 N13 C27 Cu3 179.5(2) no
C28 N13 C27 N14 -1.4(3) no
C26 N13 C28 C29 177.5(3) no
C27 N13 C28 C29 1.0(4) no
C29 N14 C27 Cu3 -179.6(2) no
C29 N14 C27 N13 1.3(3) no
C30 N14 C27 Cu3 -1.3(4) no
C30 N14 C27 N13 179.6(2) no
C27 N14 C29 C28 -0.8(4) no
C30 N14 C29 C28 -179.1(3) no
C27 N14 C30 N15 -74.3(3) no
C29 N14 C30 N15 103.8(3) no
C31 N15 C30 N14 106.3(3) no
C32 N15 C30 N14 -70.3(3) no
C30 N15 C31 Cu4 -1.6(4) no
C30 N15 C31 N16 -177.9(2) no
C32 N15 C31 Cu4 175.5(2) no
C32 N15 C31 N16 -0.8(3) no
C30 N15 C32 C33 178.1(3) no
C31 N15 C32 C33 1.1(3) no
C33 N16 C31 Cu4 -176.3(2) no
C33 N16 C31 N15 0.3(3) no
C34 N16 C31 Cu4 5.6(4) no
C34 N16 C31 N15 -177.9(3) no
C31 N16 C33 C32 0.4(4) no
C34 N16 C33 C32 178.5(3) no
N1 C3 C4 N2 0.0(3) no
N3 C7 C8 N4 -0.5(4) no
N5 C11 C12 N6 -1.1(4) no
N7 C15 C16 N8 -0.1(3) no
N9 C20 C21 N10 -0.7(4) no
N11 C24 C25 N12 -0.8(4) no
N13 C28 C29 N14 -0.1(4) no
N15 C32 C33 N16 -0.8(4) no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 1.000 410 114 ' '
2 0.000 0.500 1.000 211 45 ' '
3 0.500 0.500 0.500 409 114 ' '
4 0.500 1.000 0.500 211 45 ' '
