#------------------------------------------------------------------------------
#$Date: 2022-11-08 00:55:30 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130958.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_7130958
loop_
_publ_author_name
'Saha, Suchismita'
'Kundu, Sohom'
'Biswas, Pronay Kumar'
'Bolte, Michael'
'Schmittel, Michael'
_publ_section_title
;
 Dynamics of the alkyne → copper(i) interaction and its use in
 a heteroleptic four-component catalytic rotor
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04497H
_journal_year                    2022
_chemical_formula_moiety         'C39 H35 Cu I N2 O, F6 P'
_chemical_formula_sum            'C39 H35 Cu F6 I N2 O P'
_chemical_formula_weight         883.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.434(4)
_cell_angle_beta                 103.968(4)
_cell_angle_gamma                100.004(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2316(6)
_cell_length_b                   12.5683(7)
_cell_length_c                   14.3333(7)
_cell_measurement_reflns_used    29992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.08
_cell_volume                     1928.89(18)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.266
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.630
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1005P)²+3.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5725
_reflns_number_total             6784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04497h2.cif
_cod_data_source_block           ms3
_cod_database_code               7130958
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.03885(3) 0.37092(3) -0.09937(3) 0.05807(16) Uani 1 1 d . . . . .
Cu1 Cu 0.62843(4) 0.17958(4) 0.31593(3) 0.02911(16) Uani 1 1 d . . . . .
O1 O 0.5252(3) 0.3574(3) 0.0638(2) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.7166(3) 0.2684(3) 0.4400(2) 0.0273(7) Uani 1 1 d . . . . .
C2 C 0.7896(3) 0.2103(3) 0.4996(3) 0.0291(8) Uani 1 1 d . . . . .
C3 C 0.8730(3) 0.2542(3) 0.5869(3) 0.0302(9) Uani 1 1 d . . . . .
C4 C 0.8779(4) 0.3646(4) 0.6129(3) 0.0343(9) Uani 1 1 d . . . . .
H4 H 0.934248 0.398804 0.670558 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8006(4) 0.4213(4) 0.5541(3) 0.0335(9) Uani 1 1 d . . . . .
H5 H 0.802513 0.495090 0.571776 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7184(4) 0.3724(3) 0.4678(3) 0.0283(8) Uani 1 1 d . . . . .
C7 C 0.9450(4) 0.1854(4) 0.6460(3) 0.0347(9) Uani 1 1 d . . . . .
H7 H 1.002008 0.215384 0.704848 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9337(4) 0.0796(4) 0.6202(3) 0.0348(9) Uani 1 1 d . . . . .
H8 H 0.982679 0.036316 0.660770 0.042 Uiso 1 1 calc R U . . .
N11 N 0.6912(3) 0.0578(3) 0.3879(2) 0.0274(7) Uani 1 1 d . . . . .
C12 C 0.7768(3) 0.0973(3) 0.4716(3) 0.0267(8) Uani 1 1 d . . . . .
C13 C 0.8478(4) 0.0317(4) 0.5313(3) 0.0319(9) Uani 1 1 d . . . . .
C14 C 0.8279(4) -0.0784(4) 0.5017(3) 0.0361(9) Uani 1 1 d . . . . .
H14 H 0.874099 -0.125560 0.539571 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7409(4) -0.1177(4) 0.4173(3) 0.0378(10) Uani 1 1 d . . . . .
H15 H 0.726882 -0.192310 0.396972 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6729(4) -0.0482(3) 0.3612(3) 0.0311(9) Uani 1 1 d . . . . .
C21 C 0.6280(4) 0.4321(3) 0.4083(3) 0.0296(8) Uani 1 1 d . . . . .
C22 C 0.6700(4) 0.5284(3) 0.3683(3) 0.0338(9) Uani 1 1 d . . . . .
C23 C 0.5824(4) 0.5821(3) 0.3137(3) 0.0358(9) Uani 1 1 d . . . . .
H23 H 0.610606 0.647070 0.286558 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4544(4) 0.5441(4) 0.2972(3) 0.0390(10) Uani 1 1 d . . . . .
C25 C 0.4146(4) 0.4515(4) 0.3393(3) 0.0359(9) Uani 1 1 d . . . . .
H25 H 0.327555 0.425803 0.329563 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4983(4) 0.3941(3) 0.3957(3) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.8078(4) 0.5709(4) 0.3802(4) 0.0408(10) Uani 1 1 d . . . . .
H27A H 0.845074 0.603414 0.445980 0.061 Uiso 1 1 calc R U . . .
H27B H 0.818665 0.625796 0.334089 0.061 Uiso 1 1 calc R U . . .
H27C H 0.849035 0.511116 0.368409 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3611(5) 0.6020(5) 0.2335(4) 0.0536(13) Uani 1 1 d . . . . .
H28A H 0.331143 0.650236 0.273688 0.080 Uiso 1 1 calc R U . . .
H28B H 0.290375 0.548531 0.196063 0.080 Uiso 1 1 calc R U . . .
H28C H 0.401426 0.644562 0.189459 0.080 Uiso 1 1 calc R U . . .
C29 C 0.4486(4) 0.2976(4) 0.4433(4) 0.0395(10) Uani 1 1 d . . . . .
H29A H 0.359597 0.295133 0.438508 0.059 Uiso 1 1 calc R U . . .
H29B H 0.493987 0.302994 0.511386 0.059 Uiso 1 1 calc R U . . .
H29C H 0.459615 0.231509 0.411320 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5764(4) -0.0869(3) 0.2702(3) 0.0293(8) Uani 1 1 d . . . . .
C32 C 0.4498(4) -0.0973(3) 0.2698(3) 0.0330(9) Uani 1 1 d . . . . .
C33 C 0.3601(4) -0.1250(4) 0.1824(3) 0.0367(10) Uani 1 1 d . . . . .
H33 H 0.274282 -0.131588 0.181589 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3931(4) -0.1432(4) 0.0963(3) 0.0377(10) Uani 1 1 d . . . . .
C35 C 0.5185(4) -0.1338(4) 0.0990(3) 0.0376(10) Uani 1 1 d . . . . .
H35 H 0.542057 -0.146410 0.040869 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6114(4) -0.1065(3) 0.1844(3) 0.0342(9) Uani 1 1 d . . . . .
C37 C 0.4093(5) -0.0769(5) 0.3599(4) 0.0464(12) Uani 1 1 d . . . . .
H37A H 0.445582 -0.122302 0.409656 0.070 Uiso 1 1 calc R U . . .
H37B H 0.317996 -0.094639 0.346216 0.070 Uiso 1 1 calc R U . . .
H37C H 0.437748 -0.000442 0.382847 0.070 Uiso 1 1 calc R U . . .
C38 C 0.2940(5) -0.1707(5) 0.0023(4) 0.0517(13) Uani 1 1 d . . . . .
H38A H 0.281096 -0.248400 -0.015507 0.078 Uiso 1 1 calc R U . . .
H38B H 0.321233 -0.129570 -0.048463 0.078 Uiso 1 1 calc R U . . .
H38C H 0.215660 -0.151905 0.009946 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7470(4) -0.0931(5) 0.1825(4) 0.0485(12) Uani 1 1 d . . . . .
H39A H 0.752848 -0.107233 0.116349 0.073 Uiso 1 1 calc R U . . .
H39B H 0.786791 -0.144356 0.224080 0.073 Uiso 1 1 calc R U . . .
H39C H 0.789503 -0.018955 0.205843 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5251(5) 0.1412(4) 0.1845(3) 0.0399(10) Uani 1 1 d . . . . .
H41 H 0.487(5) 0.067(5) 0.166(4) 0.050(15) Uiso 1 1 d . . . . .
C42 C 0.5570(4) 0.2391(4) 0.1935(3) 0.0342(9) Uani 1 1 d . . . . .
C43 C 0.5782(5) 0.3518(4) 0.1649(3) 0.0386(10) Uani 1 1 d . . . . .
H43A H 0.540219 0.397380 0.202425 0.046 Uiso 1 1 calc R U . . .
H43B H 0.669049 0.380623 0.180140 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3996(4) 0.3587(3) 0.0346(3) 0.0373(10) Uani 1 1 d . . . . .
C52 C 0.3586(5) 0.3849(4) -0.0606(3) 0.0445(11) Uani 1 1 d . . . . .
H52 H 0.415918 0.399669 -0.099821 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2339(5) 0.3892(4) -0.0972(4) 0.0490(12) Uani 1 1 d . . . . .
H53 H 0.205541 0.408510 -0.161316 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1514(5) 0.3657(4) -0.0410(4) 0.0436(11) Uani 1 1 d . . . . .
C55 C 0.1907(5) 0.3405(4) 0.0532(4) 0.0461(11) Uani 1 1 d . . . . .
H55 H 0.132949 0.326296 0.092090 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3155(5) 0.3360(4) 0.0904(3) 0.0451(11) Uani 1 1 d . . . . .
H56 H 0.343188 0.317282 0.154831 0.054 Uiso 1 1 calc R U . . .
P1 P 0.98615(12) 0.28505(12) 0.29104(10) 0.0495(3) Uani 1 1 d D . . . .
F1 F 1.0362(17) 0.3001(11) 0.4029(6) 0.103(5) Uani 0.490(17) 1 d D U P A 1
F2 F 0.8783(17) 0.3428(18) 0.2829(15) 0.158(9) Uani 0.490(17) 1 d D U P A 1
F3 F 0.9508(16) 0.2565(15) 0.1799(7) 0.074(5) Uani 0.490(17) 1 d D U P A 1
F4 F 0.9063(19) 0.1753(11) 0.3058(11) 0.144(9) Uani 0.490(17) 1 d D U P A 1
F5 F 1.0754(12) 0.3887(10) 0.2741(9) 0.077(4) Uani 0.490(17) 1 d D U P A 1
F6 F 1.1065(12) 0.2261(15) 0.2994(13) 0.121(6) Uani 0.490(17) 1 d D U P A 1
F1' F 0.9770(10) 0.3417(10) 0.3932(7) 0.075(3) Uani 0.510(17) 1 d D U P A 2
F2' F 0.8420(9) 0.2856(15) 0.2600(9) 0.098(5) Uani 0.510(17) 1 d D U P A 2
F3' F 0.9828(18) 0.2459(16) 0.1896(8) 0.100(7) Uani 0.510(17) 1 d D U P A 2
F4' F 0.9518(12) 0.1695(8) 0.3238(11) 0.100(5) Uani 0.510(17) 1 d D U P A 2
F5' F 1.017(2) 0.4056(10) 0.2660(14) 0.149(10) Uani 0.510(17) 1 d D U P A 2
F6' F 1.1255(7) 0.2958(16) 0.3401(12) 0.148(7) Uani 0.510(17) 1 d D U P A 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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
C41 Cu1 C42 36.04(19) . . ?
C41 Cu1 N11 116.07(17) . . ?
C42 Cu1 N11 150.02(16) . . ?
C41 Cu1 N1 160.12(17) . . ?
C42 Cu1 N1 124.99(16) . . ?
N11 Cu1 N1 83.71(13) . . ?
C51 O1 C43 117.6(4) . . ?
C6 N1 C2 118.8(3) . . ?
C6 N1 Cu1 131.0(3) . . ?
C2 N1 Cu1 110.1(3) . . ?
N1 C2 C3 123.4(4) . . ?
N1 C2 C12 117.2(4) . . ?
C3 C2 C12 119.4(4) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C7 119.2(4) . . ?
C4 C3 C7 123.7(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 120.5(4) . . ?
N1 C6 C21 118.9(3) . . ?
C5 C6 C21 120.5(4) . . ?
C8 C7 C3 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
C3 C7 H7 119.1 . . ?
C7 C8 C13 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C13 C8 H8 119.8 . . ?
C16 N11 C12 118.9(3) . . ?
C16 N11 Cu1 130.4(3) . . ?
C12 N11 Cu1 110.1(3) . . ?
N11 C12 C13 122.7(4) . . ?
N11 C12 C2 117.1(3) . . ?
C13 C12 C2 120.1(4) . . ?
C14 C13 C12 117.4(4) . . ?
C14 C13 C8 123.6(4) . . ?
C12 C13 C8 119.1(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N11 C16 C15 121.1(4) . . ?
N11 C16 C31 116.4(4) . . ?
C15 C16 C31 122.5(4) . . ?
C22 C21 C26 120.0(4) . . ?
C22 C21 C6 120.6(4) . . ?
C26 C21 C6 119.3(4) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C27 119.9(4) . . ?
C21 C22 C27 121.3(4) . . ?
C22 C23 C24 122.2(4) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C28 120.7(4) . . ?
C23 C24 C28 120.9(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.4(4) . . ?
C25 C26 C29 119.2(4) . . ?
C21 C26 C29 122.3(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 C16 119.1(4) . . ?
C36 C31 C16 120.5(4) . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 C37 119.6(4) . . ?
C31 C32 C37 121.7(4) . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C38 121.0(4) . . ?
C33 C34 C38 120.7(4) . . ?
C34 C35 C36 122.0(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.9(4) . . ?
C35 C36 C39 119.7(4) . . ?
C31 C36 C39 121.3(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 Cu1 72.5(3) . . ?
C42 C41 H41 168(3) . . ?
Cu1 C41 H41 119(3) . . ?
C41 C42 C43 158.5(5) . . ?
C41 C42 Cu1 71.5(3) . . ?
C43 C42 Cu1 129.3(3) . . ?
O1 C43 C42 111.3(4) . . ?
O1 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
O1 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O1 C51 C56 125.5(4) . . ?
O1 C51 C52 114.6(4) . . ?
C56 C51 C52 119.8(4) . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 121.1(5) . . ?
C53 C54 I1 119.2(4) . . ?
C55 C54 I1 119.7(4) . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C51 C56 C55 120.4(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
F3' P1 F6' 101.0(9) . . ?
F3' P1 F4' 94.3(9) . . ?
F6' P1 F4' 93.7(8) . . ?
F2 P1 F4 92.1(10) . . ?
F2 P1 F1 97.5(9) . . ?
F4 P1 F1 87.4(7) . . ?
F2 P1 F5 93.1(10) . . ?
F4 P1 F5 174.5(9) . . ?
F1 P1 F5 93.4(6) . . ?
F2 P1 F3 91.7(9) . . ?
F4 P1 F3 90.4(8) . . ?
F1 P1 F3 170.6(9) . . ?
F5 P1 F3 88.0(7) . . ?
F3' P1 F5' 90.7(9) . . ?
F6' P1 F5' 86.8(9) . . ?
F4' P1 F5' 174.9(10) . . ?
F3' P1 F2' 90.3(8) . . ?
F6' P1 F2' 168.6(8) . . ?
F4' P1 F2' 87.1(7) . . ?
F5' P1 F2' 91.4(10) . . ?
F2 P1 F6 178.0(10) . . ?
F4 P1 F6 89.8(9) . . ?
F1 P1 F6 82.5(8) . . ?
F5 P1 F6 84.9(7) . . ?
F3 P1 F6 88.3(8) . . ?
F3' P1 F1' 171.0(9) . . ?
F6' P1 F1' 85.0(7) . . ?
F4' P1 F1' 92.1(7) . . ?
F5' P1 F1' 82.9(8) . . ?
F2' P1 F1' 83.6(6) . . ?
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
I1 C54 2.111(5) . ?
Cu1 C41 1.958(5) . ?
Cu1 C42 1.969(4) . ?
Cu1 N11 2.002(3) . ?
Cu1 N1 2.013(3) . ?
O1 C51 1.374(6) . ?
O1 C43 1.437(5) . ?
N1 C6 1.353(5) . ?
N1 C2 1.355(5) . ?
C2 C3 1.403(6) . ?
C2 C12 1.440(6) . ?
C3 C4 1.416(6) . ?
C3 C7 1.438(6) . ?
C4 C5 1.365(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(6) . ?
C5 H5 0.9500 . ?
C6 C21 1.483(6) . ?
C7 C8 1.347(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.443(6) . ?
C8 H8 0.9500 . ?
N11 C16 1.343(5) . ?
N11 C12 1.362(5) . ?
C12 C13 1.408(6) . ?
C13 C14 1.401(6) . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(6) . ?
C15 H15 0.9500 . ?
C16 C31 1.488(6) . ?
C21 C22 1.409(6) . ?
C21 C26 1.418(6) . ?
C22 C23 1.386(6) . ?
C22 C27 1.514(6) . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(7) . ?
C24 C28 1.516(7) . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.496(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.403(6) . ?
C31 C36 1.407(6) . ?
C32 C33 1.397(6) . ?
C32 C37 1.501(6) . ?
C33 C34 1.397(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 C38 1.514(6) . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.510(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.215(6) . ?
C41 H41 0.96(6) . ?
C42 C43 1.479(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C51 C56 1.377(7) . ?
C51 C52 1.398(6) . ?
C52 C53 1.383(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(7) . ?
C55 C56 1.386(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P1 F2 1.500(11) . ?
P1 F3' 1.513(9) . ?
P1 F6' 1.534(9) . ?
P1 F4' 1.551(8) . ?
P1 F4 1.558(9) . ?
P1 F1 1.560(8) . ?
P1 F5 1.562(8) . ?
P1 F3 1.562(9) . ?
P1 F5' 1.566(11) . ?
P1 F2' 1.574(9) . ?
P1 F6 1.632(9) . ?
P1 F1' 1.645(7) . ?
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
C6 N1 C2 C3 -3.8(6) . . . . ?
Cu1 N1 C2 C3 172.8(3) . . . . ?
C6 N1 C2 C12 174.6(3) . . . . ?
Cu1 N1 C2 C12 -8.9(4) . . . . ?
N1 C2 C3 C4 0.9(6) . . . . ?
C12 C2 C3 C4 -177.4(3) . . . . ?
N1 C2 C3 C7 179.0(4) . . . . ?
C12 C2 C3 C7 0.7(6) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C7 C3 C4 C5 -176.4(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C2 N1 C6 C5 4.2(5) . . . . ?
Cu1 N1 C6 C5 -171.5(3) . . . . ?
C2 N1 C6 C21 -172.9(3) . . . . ?
Cu1 N1 C6 C21 11.4(5) . . . . ?
C4 C5 C6 N1 -1.8(6) . . . . ?
C4 C5 C6 C21 175.2(4) . . . . ?
C2 C3 C7 C8 -0.6(6) . . . . ?
C4 C3 C7 C8 177.3(4) . . . . ?
C3 C7 C8 C13 -0.1(6) . . . . ?
C16 N11 C12 C13 0.3(6) . . . . ?
Cu1 N11 C12 C13 -172.2(3) . . . . ?
C16 N11 C12 C2 -177.4(3) . . . . ?
Cu1 N11 C12 C2 10.2(4) . . . . ?
N1 C2 C12 N11 -0.8(5) . . . . ?
C3 C2 C12 N11 177.6(3) . . . . ?
N1 C2 C12 C13 -178.5(3) . . . . ?
C3 C2 C12 C13 -0.1(6) . . . . ?
N11 C12 C13 C14 0.2(6) . . . . ?
C2 C12 C13 C14 177.8(4) . . . . ?
N11 C12 C13 C8 -178.1(4) . . . . ?
C2 C12 C13 C8 -0.5(6) . . . . ?
C7 C8 C13 C14 -177.5(4) . . . . ?
C7 C8 C13 C12 0.6(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C8 C13 C14 C15 177.8(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C12 N11 C16 C15 -0.5(6) . . . . ?
Cu1 N11 C16 C15 170.2(3) . . . . ?
C12 N11 C16 C31 178.9(3) . . . . ?
Cu1 N11 C16 C31 -10.5(5) . . . . ?
C14 C15 C16 N11 0.3(7) . . . . ?
C14 C15 C16 C31 -179.0(4) . . . . ?
N1 C6 C21 C22 -121.3(4) . . . . ?
C5 C6 C21 C22 61.6(5) . . . . ?
N1 C6 C21 C26 61.6(5) . . . . ?
C5 C6 C21 C26 -115.4(4) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C6 C21 C22 C23 -179.6(4) . . . . ?
C26 C21 C22 C27 -179.8(4) . . . . ?
C6 C21 C22 C27 3.1(6) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C27 C22 C23 C24 177.4(4) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C22 C23 C24 C28 -177.2(5) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C28 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 C21 -1.1(7) . . . . ?
C24 C25 C26 C29 176.8(4) . . . . ?
C22 C21 C26 C25 3.0(6) . . . . ?
C6 C21 C26 C25 -179.9(4) . . . . ?
C22 C21 C26 C29 -174.8(4) . . . . ?
C6 C21 C26 C29 2.3(6) . . . . ?
N11 C16 C31 C32 -74.1(5) . . . . ?
C15 C16 C31 C32 105.3(5) . . . . ?
N11 C16 C31 C36 102.1(5) . . . . ?
C15 C16 C31 C36 -78.5(5) . . . . ?
C36 C31 C32 C33 -1.5(6) . . . . ?
C16 C31 C32 C33 174.8(4) . . . . ?
C36 C31 C32 C37 -179.9(4) . . . . ?
C16 C31 C32 C37 -3.7(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C37 C32 C33 C34 179.0(4) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C32 C33 C34 C38 -178.7(5) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C38 C34 C35 C36 178.7(5) . . . . ?
C34 C35 C36 C31 -0.6(7) . . . . ?
C34 C35 C36 C39 -177.6(5) . . . . ?
C32 C31 C36 C35 1.6(6) . . . . ?
C16 C31 C36 C35 -174.6(4) . . . . ?
C32 C31 C36 C39 178.5(4) . . . . ?
C16 C31 C36 C39 2.2(6) . . . . ?
Cu1 C41 C42 C43 166.3(13) . . . . ?
C51 O1 C43 C42 81.8(5) . . . . ?
C41 C42 C43 O1 6.9(15) . . . . ?
Cu1 C42 C43 O1 169.9(3) . . . . ?
C43 O1 C51 C56 -12.1(6) . . . . ?
C43 O1 C51 C52 168.4(4) . . . . ?
O1 C51 C52 C53 -179.6(4) . . . . ?
C56 C51 C52 C53 0.9(7) . . . . ?
C51 C52 C53 C54 -1.4(8) . . . . ?
C52 C53 C54 C55 1.9(8) . . . . ?
C52 C53 C54 I1 -179.2(4) . . . . ?
C53 C54 C55 C56 -1.8(8) . . . . ?
I1 C54 C55 C56 179.3(4) . . . . ?
O1 C51 C56 C55 179.6(5) . . . . ?
C52 C51 C56 C55 -0.8(8) . . . . ?
C54 C55 C56 C51 1.3(8) . . . . ?
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 -0.000 174 36 ' '
