#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/26/1502685.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_1502685
loop_
_publ_author_name
'Lockard, Jenny V.'
'Kabehie, Sanaz'
'Zink, Jeffrey I.'
'Smolentsev, Grigory'
'Soldatov, Alexander'
'Chen, Lin X.'
_publ_section_title
;
 Influence of ligand substitution on excited state structural dynamics in
 Cu(I) bisphenanthroline complexes.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14521
_journal_page_last               14527
_journal_paper_doi               10.1021/jp102278u
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C108 H72 Cu N4, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C110 H76 Cl4 Cu F6 N4 P'
_chemical_formula_weight         1804.06
_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                 129.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.538(3)
_cell_length_b                   28.186(3)
_cell_length_c                   18.9595(19)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      3.89
_cell_volume                     10114.5(19)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47540
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         13533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0574
_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)+(0.1140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                9383
_reflns_number_total             13533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp102278u_si_002.cif
_cod_data_source_block           zink108s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10114.8(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1502685
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 1.0000 0.659833(12) 0.2500 0.02070(11) Uani 1 2 d S . .
N1 N 0.91451(9) 0.62518(6) 0.22174(11) 0.0206(3) Uani 1 1 d . . .
N2 N 0.92422(9) 0.69081(6) 0.12707(11) 0.0186(3) Uani 1 1 d . . .
C1 C 0.90996(12) 0.59283(7) 0.26889(14) 0.0240(4) Uani 1 1 d . . .
H1 H 0.9519 0.5843 0.3279 0.029 Uiso 1 1 calc R . .
C2 C 0.84630(12) 0.57048(7) 0.23601(15) 0.0248(4) Uani 1 1 d . . .
C3 C 0.78454(11) 0.58413(7) 0.15216(15) 0.0240(4) Uani 1 1 d . . .
H3 H 0.7409 0.5699 0.1290 0.029 Uiso 1 1 calc R . .
C4 C 0.78675(11) 0.61913(7) 0.10145(14) 0.0209(4) Uani 1 1 d . . .
C5 C 0.85334(10) 0.63806(7) 0.13836(13) 0.0185(4) Uani 1 1 d . . .
C6 C 0.85823(10) 0.67351(7) 0.08816(13) 0.0178(4) Uani 1 1 d . . .
C7 C 0.79659(10) 0.68986(7) 0.00399(13) 0.0201(4) Uani 1 1 d . . .
C8 C 0.72928(11) 0.67007(8) -0.03184(15) 0.0250(4) Uani 1 1 d . . .
H8 H 0.6876 0.6811 -0.0887 0.030 Uiso 1 1 calc R . .
C9 C 0.72450(11) 0.63597(8) 0.01433(15) 0.0250(4) Uani 1 1 d . . .
H9 H 0.6796 0.6230 -0.0110 0.030 Uiso 1 1 calc R . .
C10 C 0.80385(11) 0.72566(7) -0.04119(14) 0.0220(4) Uani 1 1 d . . .
H10 H 0.7633 0.7379 -0.0979 0.026 Uiso 1 1 calc R . .
C11 C 0.87018(11) 0.74297(7) -0.00284(14) 0.0207(4) Uani 1 1 d . . .
C12 C 0.92941(11) 0.72430(7) 0.08230(14) 0.0208(4) Uani 1 1 d . . .
H12 H 0.9749 0.7363 0.1086 0.025 Uiso 1 1 calc R . .
C13 C 0.87962(11) 0.77900(7) -0.04804(14) 0.0230(4) Uani 1 1 d . . .
C14 C 0.88568(11) 0.80788(7) -0.08819(14) 0.0226(4) Uani 1 1 d . . .
C15 C 0.89401(11) 0.84393(7) -0.13824(15) 0.0228(4) Uani 1 1 d . . .
C16 C 0.82712(12) 0.84318(7) -0.23985(15) 0.0244(4) Uani 1 1 d . . .
C17 C 0.76079(12) 0.83960(8) -0.26352(16) 0.0285(5) Uani 1 1 d . . .
H17 H 0.7572 0.8354 -0.2169 0.034 Uiso 1 1 calc R . .
C18 C 0.70001(13) 0.84202(10) -0.35369(18) 0.0372(6) Uani 1 1 d . . .
H18 H 0.6551 0.8393 -0.3686 0.045 Uiso 1 1 calc R . .
C19 C 0.70428(14) 0.84835(10) -0.42274(18) 0.0412(6) Uani 1 1 d . . .
H19 H 0.6626 0.8502 -0.4848 0.049 Uiso 1 1 calc R . .
C20 C 0.77003(15) 0.85188(11) -0.39972(18) 0.0415(6) Uani 1 1 d . . .
H20 H 0.7735 0.8559 -0.4465 0.050 Uiso 1 1 calc R . .
C21 C 0.83110(13) 0.84968(9) -0.30895(16) 0.0336(5) Uani 1 1 d . . .
H21 H 0.8759 0.8526 -0.2941 0.040 Uiso 1 1 calc R . .
C22 C 0.95982(11) 0.83023(8) -0.12775(15) 0.0261(5) Uani 1 1 d . . .
C23 C 1.01064(13) 0.86327(9) -0.10528(17) 0.0337(5) Uani 1 1 d . . .
H23 H 1.0065 0.8953 -0.0936 0.040 Uiso 1 1 calc R . .
C24 C 1.06773(14) 0.84939(11) -0.0999(2) 0.0436(7) Uani 1 1 d . . .
H24 H 1.1021 0.8722 -0.0850 0.052 Uiso 1 1 calc R . .
C25 C 1.07501(14) 0.80292(12) -0.11602(19) 0.0456(7) Uani 1 1 d . . .
H25 H 1.1145 0.7937 -0.1111 0.055 Uiso 1 1 calc R . .
C26 C 1.02354(15) 0.76970(11) -0.13963(19) 0.0431(6) Uani 1 1 d . . .
H26 H 1.0276 0.7377 -0.1515 0.052 Uiso 1 1 calc R . .
C27 C 0.96672(13) 0.78357(9) -0.14565(17) 0.0332(5) Uani 1 1 d . . .
H27 H 0.9317 0.7609 -0.1623 0.040 Uiso 1 1 calc R . .
C28 C 0.90157(12) 0.89346(8) -0.09777(15) 0.0260(4) Uani 1 1 d . . .
C29 C 0.87624(15) 0.93403(9) -0.15230(18) 0.0382(6) Uani 1 1 d . . .
H29 H 0.8527 0.9311 -0.2157 0.046 Uiso 1 1 calc R . .
C30 C 0.88491(19) 0.97838(10) -0.1154(2) 0.0556(8) Uani 1 1 d . . .
H30 H 0.8676 1.0057 -0.1532 0.067 Uiso 1 1 calc R . .
C31 C 0.9187(2) 0.98284(11) -0.0236(2) 0.0683(11) Uani 1 1 d . . .
H31 H 0.9244 1.0133 0.0019 0.082 Uiso 1 1 calc R . .
C32 C 0.9443(2) 0.94310(11) 0.0315(2) 0.0634(10) Uani 1 1 d . . .
H32 H 0.9678 0.9463 0.0949 0.076 Uiso 1 1 calc R . .
C33 C 0.93574(15) 0.89831(9) -0.00548(17) 0.0384(6) Uani 1 1 d . . .
H33 H 0.9534 0.8711 0.0327 0.046 Uiso 1 1 calc R . .
C34 C 0.84771(12) 0.53291(8) 0.28873(15) 0.0278(5) Uani 1 1 d . . .
C35 C 0.84792(12) 0.50007(8) 0.32815(16) 0.0310(5) Uani 1 1 d . . .
C36 C 0.84403(12) 0.45901(8) 0.37352(16) 0.0302(5) Uani 1 1 d . . .
C37 C 0.90227(13) 0.42281(9) 0.40285(16) 0.0317(5) Uani 1 1 d . . .
C38 C 0.96751(13) 0.43785(9) 0.42988(18) 0.0375(6) Uani 1 1 d . . .
H38 H 0.9754 0.4706 0.4277 0.045 Uiso 1 1 calc R . .
C39 C 1.02069(15) 0.40531(11) 0.4598(2) 0.0468(7) Uani 1 1 d . . .
H39 H 1.0650 0.4160 0.4789 0.056 Uiso 1 1 calc R . .
C40 C 1.00958(15) 0.35741(11) 0.46212(19) 0.0440(6) Uani 1 1 d . . .
H40 H 1.0457 0.3351 0.4812 0.053 Uiso 1 1 calc R . .
C41 C 0.94570(15) 0.34221(10) 0.43646(19) 0.0418(6) Uani 1 1 d . . .
H41 H 0.9382 0.3094 0.4389 0.050 Uiso 1 1 calc R . .
C42 C 0.89255(14) 0.37439(9) 0.40730(19) 0.0393(6) Uani 1 1 d . . .
H42 H 0.8489 0.3635 0.3901 0.047 Uiso 1 1 calc R . .
C43 C 0.77078(13) 0.43586(8) 0.30167(18) 0.0347(6) Uani 1 1 d . . .
C44 C 0.74988(14) 0.42509(10) 0.2166(2) 0.0448(7) Uani 1 1 d . . .
H44 H 0.7803 0.4322 0.2031 0.054 Uiso 1 1 calc R . .
C45 C 0.68399(16) 0.40375(10) 0.1497(2) 0.0577(9) Uani 1 1 d . . .
H45 H 0.6696 0.3963 0.0912 0.069 Uiso 1 1 calc R . .
C46 C 0.64022(16) 0.39372(11) 0.1704(3) 0.0710(13) Uani 1 1 d . . .
H46 H 0.5952 0.3798 0.1253 0.085 Uiso 1 1 calc R . .
C47 C 0.66150(17) 0.40382(11) 0.2556(3) 0.0656(11) Uani 1 1 d . . .
H47 H 0.6313 0.3965 0.2693 0.079 Uiso 1 1 calc R . .
C48 C 0.72676(15) 0.42469(10) 0.3219(2) 0.0487(7) Uani 1 1 d . . .
H48 H 0.7413 0.4313 0.3808 0.058 Uiso 1 1 calc R . .
C49 C 0.85399(14) 0.47805(9) 0.45731(18) 0.0358(6) Uani 1 1 d . . .
C50 C 0.8157(2) 0.51736(11) 0.4479(2) 0.0545(8) Uani 1 1 d . . .
H50 H 0.7842 0.5324 0.3900 0.065 Uiso 1 1 calc R . .
C51 C 0.8229(3) 0.53507(13) 0.5219(3) 0.0753(12) Uani 1 1 d . . .
H51 H 0.7957 0.5616 0.5143 0.090 Uiso 1 1 calc R . .
C52 C 0.8707(3) 0.51350(13) 0.6076(3) 0.0725(12) Uani 1 1 d . . .
H52 H 0.8765 0.5255 0.6589 0.087 Uiso 1 1 calc R . .
C53 C 0.9087(2) 0.47518(13) 0.6169(2) 0.0581(9) Uani 1 1 d . . .
H53 H 0.9415 0.4608 0.6752 0.070 Uiso 1 1 calc R . .
C54 C 0.90004(16) 0.45695(11) 0.54259(19) 0.0448(7) Uani 1 1 d . . .
H54 H 0.9260 0.4296 0.5501 0.054 Uiso 1 1 calc R . .
P1 P 0.5000 0.34227(3) 0.2500 0.02646(18) Uani 1 2 d S . .
F1 F 0.52413(11) 0.34134(10) 0.19030(13) 0.0783(7) Uani 1 1 d . A .
F2 F 0.55732(13) 0.30381(11) 0.3108(2) 0.0927(10) Uani 0.90 1 d P A 1
F3 F 0.55698(14) 0.38193(11) 0.3116(2) 0.0995(11) Uani 0.90 1 d P A 1
F2A F 0.5690(9) 0.3395(7) 0.3449(11) 0.042(4) Uiso 0.10 1 d P A 2
F3A F 0.5000 0.2840(9) 0.2500 0.050(6) Uiso 0.10 2 d SP A 2
F3B F 0.5000 0.3917(11) 0.2500 0.064(7) Uiso 0.10 2 d SP A 2
C55 C 0.8629(3) 0.77513(14) 0.3024(2) 0.0714(15) Uani 0.90 1 d P B 1
H55A H 0.8133 0.7800 0.2766 0.086 Uiso 0.90 1 calc PR B 1
H55B H 0.8770 0.8029 0.2855 0.086 Uiso 0.90 1 calc PR B 1
Cl1 Cl 0.86770(4) 0.72465(2) 0.25484(6) 0.03148(16) Uani 0.90 1 d P B 1
Cl2 Cl 0.91668(5) 0.77206(3) 0.42146(5) 0.0488(2) Uani 0.90 1 d P B 1
C55A C 0.867(2) 0.7669(14) 0.343(3) 0.059(9) Uiso 0.10 1 d P C 2
H55C H 0.8957 0.7954 0.3561 0.070 Uiso 0.10 1 calc PR C 2
H55D H 0.8850 0.7532 0.4023 0.070 Uiso 0.10 1 calc PR C 2
Cl1A Cl 0.8794(9) 0.7295(6) 0.2920(11) 0.096(5) Uiso 0.10 1 d P C 2
Cl2A Cl 0.7799(7) 0.7846(5) 0.2843(10) 0.099(4) Uiso 0.10 1 d P C 2
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'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 N2 129.15(9) 2_755 .
N2 Cu1 N1 122.74(7) 2_755 .
N2 Cu1 N1 82.41(7) . .
N2 Cu1 N1 82.41(7) 2_755 2_755
N2 Cu1 N1 122.74(7) . 2_755
N1 Cu1 N1 123.16(10) . 2_755
C1 N1 C5 117.36(18) . .
C1 N1 Cu1 131.28(14) . .
C5 N1 Cu1 111.33(13) . .
C12 N2 C6 117.97(17) . .
C12 N2 Cu1 130.37(14) . .
C6 N2 Cu1 111.65(13) . .
N1 C1 C2 123.54(19) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 118.71(19) . .
C3 C2 C34 121.8(2) . .
C1 C2 C34 119.4(2) . .
C2 C3 C4 119.50(19) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 117.65(19) . .
C3 C4 C9 122.84(19) . .
C5 C4 C9 119.51(18) . .
N1 C5 C4 123.15(18) . .
N1 C5 C6 117.28(17) . .
C4 C5 C6 119.55(18) . .
N2 C6 C7 122.88(18) . .
N2 C6 C5 117.28(17) . .
C7 C6 C5 119.81(18) . .
C6 C7 C10 117.71(18) . .
C6 C7 C8 119.42(18) . .
C10 C7 C8 122.87(18) . .
C9 C8 C7 121.02(19) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C4 120.66(19) . .
C8 C9 H9 119.7 . .
C4 C9 H9 119.7 . .
C11 C10 C7 119.75(19) . .
C11 C10 H10 120.1 . .
C7 C10 H10 120.1 . .
C10 C11 C12 118.61(18) . .
C10 C11 C13 121.18(19) . .
C12 C11 C13 120.21(19) . .
N2 C12 C11 123.07(18) . .
N2 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C14 C13 C11 177.6(2) . .
C13 C14 C15 179.4(2) . .
C14 C15 C16 108.51(17) . .
C14 C15 C22 107.64(17) . .
C16 C15 C22 110.58(18) . .
C14 C15 C28 108.74(17) . .
C16 C15 C28 109.17(17) . .
C22 C15 C28 112.11(18) . .
C21 C16 C17 118.5(2) . .
C21 C16 C15 121.3(2) . .
C17 C16 C15 120.05(19) . .
C18 C17 C16 121.1(2) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 120.2(2) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 119.0(2) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 120.7(2) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C16 C21 C20 120.5(2) . .
C16 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C27 118.9(2) . .
C23 C22 C15 122.2(2) . .
C27 C22 C15 118.9(2) . .
C22 C23 C24 119.9(3) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 119.2(2) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 119.7(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C22 121.3(2) . .
C26 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
C33 C28 C29 118.8(2) . .
C33 C28 C15 120.1(2) . .
C29 C28 C15 121.1(2) . .
C30 C29 C28 120.9(2) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 119.9(3) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 120.0(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C33 120.3(3) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C28 C33 C32 120.1(2) . .
C28 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C2 176.0(3) . .
C34 C35 C36 177.0(3) . .
C35 C36 C49 107.45(19) . .
C35 C36 C37 109.8(2) . .
C49 C36 C37 110.84(19) . .
C35 C36 C43 106.63(19) . .
C49 C36 C43 112.8(2) . .
C37 C36 C43 109.2(2) . .
C42 C37 C38 118.2(2) . .
C42 C37 C36 120.9(2) . .
C38 C37 C36 120.8(2) . .
C39 C38 C37 120.6(2) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C40 C39 C38 120.4(3) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C41 C40 C39 119.6(3) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 120.5(3) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C41 C42 C37 120.7(2) . .
C41 C42 H42 119.6 . .
C37 C42 H42 119.6 . .
C44 C43 C48 119.7(3) . .
C44 C43 C36 118.8(2) . .
C48 C43 C36 121.5(3) . .
C43 C44 C45 120.5(3) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C46 C45 C44 119.1(3) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
C47 C46 C45 120.5(3) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 120.5(3) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C47 C48 C43 119.8(3) . .
C47 C48 H48 120.1 . .
C43 C48 H48 120.1 . .
C54 C49 C50 118.4(3) . .
C54 C49 C36 122.0(2) . .
C50 C49 C36 119.6(2) . .
C49 C50 C51 121.0(3) . .
C49 C50 H50 119.5 . .
C51 C50 H50 119.5 . .
C50 C51 C52 119.4(4) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C53 C52 C51 119.5(3) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C52 C53 C54 120.9(3) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C53 C54 C49 120.8(3) . .
C53 C54 H54 119.6 . .
C49 C54 H54 119.6 . .
F3B P1 F2A 93.0(8) . .
F3B P1 F2A 93.0(8) . 2_655
F2A P1 F2A 174.0(15) . 2_655
F3B P1 F2 134.20(13) . 2_655
F2A P1 F2 130.8(8) . 2_655
F3B P1 F2 134.20(13) . .
F2A P1 F2 130.8(8) 2_655 .
F2 P1 F2 91.6(3) 2_655 .
F3B P1 F1 90.96(11) . 2_655
F2A P1 F1 77.9(6) . 2_655
F2A P1 F1 102.0(6) 2_655 2_655
F2 P1 F1 86.82(14) 2_655 2_655
F2 P1 F1 91.84(13) . 2_655
F3B P1 F1 90.96(11) . .
F2A P1 F1 102.0(6) . .
F2A P1 F1 77.9(6) 2_655 .
F2 P1 F1 91.84(13) 2_655 .
F2 P1 F1 86.82(14) . .
F1 P1 F1 178.1(2) 2_655 .
F2A P1 F3 136.0(8) 2_655 .
F2 P1 F3 178.80(14) 2_655 .
F2 P1 F3 89.31(18) . .
F1 P1 F3 92.37(15) 2_655 .
F1 P1 F3 88.99(14) . .
F2A P1 F3 136.0(8) . 2_655
F2 P1 F3 89.31(18) 2_655 2_655
F2 P1 F3 178.80(14) . 2_655
F1 P1 F3 88.99(14) 2_655 2_655
F1 P1 F3 92.37(15) . 2_655
F3 P1 F3 89.8(3) . 2_655
F3B P1 F3A 180.000(4) . .
F2A P1 F3A 87.0(8) . .
F2A P1 F3A 87.0(8) 2_655 .
F1 P1 F3A 89.04(11) 2_655 .
F1 P1 F3A 89.04(11) . .
F3 P1 F3A 135.11(13) . .
F3 P1 F3A 135.11(13) 2_655 .
Cl1 C55 Cl2 112.8(2) . .
Cl1 C55 H55A 109.0 . .
Cl2 C55 H55A 109.0 . .
Cl1 C55 H55B 109.0 . .
Cl2 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
Cl1A C55A Cl2A 116(3) . .
Cl1A C55A H55C 108.3 . .
Cl2A C55A H55C 108.3 . .
Cl1A C55A H55D 108.3 . .
Cl2A C55A H55D 108.3 . .
H55C C55A H55D 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.0337(17) 2_755
Cu1 N2 2.0337(16) .
Cu1 N1 2.0520(17) .
Cu1 N1 2.0520(17) 2_755
N1 C1 1.331(3) .
N1 C5 1.365(3) .
N2 C12 1.329(3) .
N2 C6 1.372(3) .
C1 C2 1.409(3) .
C1 H1 0.9500 .
C2 C3 1.380(3) .
C2 C34 1.441(3) .
C3 C4 1.403(3) .
C3 H3 0.9500 .
C4 C5 1.410(3) .
C4 C9 1.441(3) .
C5 C6 1.437(3) .
C6 C7 1.405(3) .
C7 C10 1.406(3) .
C7 C8 1.440(3) .
C8 C9 1.354(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.382(3) .
C10 H10 0.9500 .
C11 C12 1.417(3) .
C11 C13 1.439(3) .
C12 H12 0.9500 .
C13 C14 1.187(3) .
C14 C15 1.491(3) .
C15 C16 1.543(3) .
C15 C22 1.545(3) .
C15 C28 1.546(3) .
C16 C21 1.386(3) .
C16 C17 1.390(3) .
C17 C18 1.381(3) .
C17 H17 0.9500 .
C18 C19 1.390(4) .
C18 H18 0.9500 .
C19 C20 1.381(4) .
C19 H19 0.9500 .
C20 C21 1.389(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.389(3) .
C22 C27 1.395(3) .
C23 C24 1.395(4) .
C23 H23 0.9500 .
C24 C25 1.382(4) .
C24 H24 0.9500 .
C25 C26 1.397(4) .
C25 H25 0.9500 .
C26 C27 1.381(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.384(3) .
C28 C29 1.395(3) .
C29 C30 1.381(4) .
C29 H29 0.9500 .
C30 C31 1.377(5) .
C30 H30 0.9500 .
C31 C32 1.380(5) .
C31 H31 0.9500 .
C32 C33 1.394(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.188(3) .
C35 C36 1.481(3) .
C36 C49 1.542(4) .
C36 C37 1.543(3) .
C36 C43 1.548(3) .
C37 C42 1.397(3) .
C37 C38 1.400(3) .
C38 C39 1.387(4) .
C38 H38 0.9500 .
C39 C40 1.383(4) .
C39 H39 0.9500 .
C40 C41 1.381(4) .
C40 H40 0.9500 .
C41 C42 1.383(4) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.380(4) .
C43 C48 1.393(4) .
C44 C45 1.405(4) .
C44 H44 0.9500 .
C45 C46 1.386(6) .
C45 H45 0.9500 .
C46 C47 1.376(6) .
C46 H46 0.9500 .
C47 C48 1.389(4) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.385(4) .
C49 C50 1.388(4) .
C50 C51 1.391(5) .
C50 H50 0.9500 .
C51 C52 1.400(5) .
C51 H51 0.9500 .
C52 C53 1.363(5) .
C52 H52 0.9500 .
C53 C54 1.384(4) .
C53 H53 0.9500 .
C54 H54 0.9500 .
P1 F3B 1.39(3) .
P1 F2A 1.494(17) .
P1 F2A 1.494(16) 2_655
P1 F2 1.555(2) 2_655
P1 F2 1.555(2) .
P1 F1 1.5764(18) 2_655
P1 F1 1.5764(18) .
P1 F3 1.578(2) .
P1 F3 1.578(2) 2_655
P1 F3A 1.64(2) .
C55 Cl1 1.729(3) .
C55 Cl2 1.746(4) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55A Cl1A 1.58(4) .
C55A Cl2A 1.74(4) .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
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
N2 Cu1 N1 C1 -47.6(2) 2_755
N2 Cu1 N1 C1 -179.8(2) .
N1 Cu1 N1 C1 55.81(18) 2_755
N2 Cu1 N1 C5 134.15(13) 2_755
N2 Cu1 N1 C5 1.97(14) .
N1 Cu1 N1 C5 -122.40(14) 2_755
N2 Cu1 N2 C12 51.07(17) 2_755
N1 Cu1 N2 C12 177.58(19) .
N1 Cu1 N2 C12 -57.6(2) 2_755
N2 Cu1 N2 C6 -127.74(14) 2_755
N1 Cu1 N2 C6 -1.23(13) .
N1 Cu1 N2 C6 123.55(13) 2_755
C5 N1 C1 C2 2.1(3) .
Cu1 N1 C1 C2 -176.02(16) .
N1 C1 C2 C3 -3.0(3) .
N1 C1 C2 C34 174.6(2) .
C1 C2 C3 C4 1.0(3) .
C34 C2 C3 C4 -176.6(2) .
C2 C3 C4 C5 1.5(3) .
C2 C3 C4 C9 -178.7(2) .
C1 N1 C5 C4 0.7(3) .
Cu1 N1 C5 C4 179.15(16) .
C1 N1 C5 C6 179.11(18) .
Cu1 N1 C5 C6 -2.4(2) .
C3 C4 C5 N1 -2.5(3) .
C9 C4 C5 N1 177.77(19) .
C3 C4 C5 C6 179.12(19) .
C9 C4 C5 C6 -0.6(3) .
C12 N2 C6 C7 -0.4(3) .
Cu1 N2 C6 C7 178.58(16) .
C12 N2 C6 C5 -178.67(18) .
Cu1 N2 C6 C5 0.3(2) .
N1 C5 C6 N2 1.5(3) .
C4 C5 C6 N2 179.96(18) .
N1 C5 C6 C7 -176.88(18) .
C4 C5 C6 C7 1.6(3) .
N2 C6 C7 C10 -0.2(3) .
C5 C6 C7 C10 178.01(18) .
N2 C6 C7 C8 -179.57(19) .
C5 C6 C7 C8 -1.3(3) .
C6 C7 C8 C9 0.0(3) .
C10 C7 C8 C9 -179.3(2) .
C7 C8 C9 C4 1.0(3) .
C3 C4 C9 C8 179.6(2) .
C5 C4 C9 C8 -0.7(3) .
C6 C7 C10 C11 0.8(3) .
C8 C7 C10 C11 -179.9(2) .
C7 C10 C11 C12 -0.7(3) .
C7 C10 C11 C13 178.90(19) .
C6 N2 C12 C11 0.4(3) .
Cu1 N2 C12 C11 -178.30(15) .
C10 C11 C12 N2 0.1(3) .
C13 C11 C12 N2 -179.53(19) .
C14 C15 C16 C21 -143.0(2) .
C22 C15 C16 C21 -25.2(3) .
C28 C15 C16 C21 98.6(2) .
C14 C15 C16 C17 42.0(3) .
C22 C15 C16 C17 159.9(2) .
C28 C15 C16 C17 -76.4(2) .
C21 C16 C17 C18 0.6(4) .
C15 C16 C17 C18 175.7(2) .
C16 C17 C18 C19 -0.3(4) .
C17 C18 C19 C20 0.4(4) .
C18 C19 C20 C21 -0.7(4) .
C17 C16 C21 C20 -0.9(4) .
C15 C16 C21 C20 -175.9(2) .
C19 C20 C21 C16 1.0(4) .
C14 C15 C22 C23 -134.1(2) .
C16 C15 C22 C23 107.6(2) .
C28 C15 C22 C23 -14.5(3) .
C14 C15 C22 C27 49.0(3) .
C16 C15 C22 C27 -69.3(2) .
C28 C15 C22 C27 168.6(2) .
C27 C22 C23 C24 -0.8(4) .
C15 C22 C23 C24 -177.7(2) .
C22 C23 C24 C25 -0.5(4) .
C23 C24 C25 C26 1.2(4) .
C24 C25 C26 C27 -0.6(4) .
C25 C26 C27 C22 -0.6(4) .
C23 C22 C27 C26 1.3(4) .
C15 C22 C27 C26 178.3(2) .
C14 C15 C28 C33 33.9(3) .
C16 C15 C28 C33 152.1(2) .
C22 C15 C28 C33 -85.0(3) .
C14 C15 C28 C29 -148.0(2) .
C16 C15 C28 C29 -29.8(3) .
C22 C15 C28 C29 93.1(3) .
C33 C28 C29 C30 0.0(4) .
C15 C28 C29 C30 -178.1(3) .
C28 C29 C30 C31 -0.3(5) .
C29 C30 C31 C32 0.4(6) .
C30 C31 C32 C33 -0.3(7) .
C29 C28 C33 C32 0.1(4) .
C15 C28 C33 C32 178.2(3) .
C31 C32 C33 C28 0.1(6) .
C35 C36 C37 C42 -150.3(2) .
C49 C36 C37 C42 91.2(3) .
C43 C36 C37 C42 -33.7(3) .
C35 C36 C37 C38 32.8(3) .
C49 C36 C37 C38 -85.7(3) .
C43 C36 C37 C38 149.4(2) .
C42 C37 C38 C39 0.3(4) .
C36 C37 C38 C39 177.3(2) .
C37 C38 C39 C40 1.0(4) .
C38 C39 C40 C41 -1.6(5) .
C39 C40 C41 C42 1.0(4) .
C40 C41 C42 C37 0.3(4) .
C38 C37 C42 C41 -0.9(4) .
C36 C37 C42 C41 -177.9(2) .
C35 C36 C43 C44 50.8(3) .
C49 C36 C43 C44 168.5(2) .
C37 C36 C43 C44 -67.8(3) .
C35 C36 C43 C48 -130.9(2) .
C49 C36 C43 C48 -13.2(3) .
C37 C36 C43 C48 110.5(3) .
C48 C43 C44 C45 1.2(4) .
C36 C43 C44 C45 179.6(2) .
C43 C44 C45 C46 0.1(4) .
C44 C45 C46 C47 -1.1(5) .
C45 C46 C47 C48 0.8(5) .
C46 C47 C48 C43 0.5(4) .
C44 C43 C48 C47 -1.5(4) .
C36 C43 C48 C47 -179.8(2) .
C35 C36 C49 C54 -132.7(2) .
C37 C36 C49 C54 -12.7(3) .
C43 C36 C49 C54 110.1(3) .
C35 C36 C49 C50 47.7(3) .
C37 C36 C49 C50 167.6(2) .
C43 C36 C49 C50 -69.6(3) .
C54 C49 C50 C51 -0.4(5) .
C36 C49 C50 C51 179.3(3) .
C49 C50 C51 C52 1.4(6) .
C50 C51 C52 C53 -0.8(6) .
C51 C52 C53 C54 -0.8(6) .
C52 C53 C54 C49 1.9(5) .
C50 C49 C54 C53 -1.2(4) .
C36 C49 C54 C53 179.1(3) .
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
1 0.000 -0.017 -0.250 202.4 -4.3
2 1.000 0.017 0.250 202.3 -4.3
3 0.727 0.250 -0.023 585.9 -15.1
4 0.500 0.483 -0.250 202.4 -4.3
5 0.500 0.517 0.250 202.3 -4.3
6 0.227 0.750 -0.023 585.9 -15.1
