#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:29:15 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560203.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_1560203
loop_
_publ_author_name
'Weberg, Alexander B.'
'McCollom, Samuel P.'
'Thierer, Laura M.'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Tomson, Neil C.'
_publ_section_title
;
 Using internal electrostatic fields to manipulate the valence manifolds
 of copper complexes
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4395
_journal_page_last               4404
_journal_paper_doi               10.1039/D0SC06364A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C15 H39 Cu N4 P3, B C24 F20'
_chemical_formula_sum            'C39 H39 B Cu F20 N4 P3'
_chemical_formula_weight         1111.00
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.503(7)
_cell_angle_beta                 105.397(6)
_cell_angle_gamma                107.916(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4430(19)
_cell_length_b                   14.253(2)
_cell_length_c                   14.599(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.51
_cell_volume                     2534.8(6)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43606
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.465
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL mo_3523a_0m
CELL   13.4430   14.2530   14.5990     93.50    105.40    107.92
SPGR P-1
# Solvent Accessible Volume =       321
# Electrons Found in S.A.V. =        71
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.048 0.017 0.488 !       7.46 eA-3
C102 0.856 0.933 0.434 !       6.00 eA-3
C103 0.656 0.849 0.350 !       4.84 eA-3
C104 0.564 0.935 0.417 !       4.17 eA-3
C105 0.479 0.029 0.505 !       4.09 eA-3
C106 0.752 0.887 0.449 !       3.96 eA-3
C107 0.636 0.880 0.425 !       2.66 eA-3
Q108 0.049 0.085 0.425 !       0.96 eA-3
C109 0.526 0.101 0.467 !       0.64 eA-3
Q110 0.893 0.016 0.481 !       0.62 eA-3
Q111 0.429 0.263 0.253 !       0.59 eA-3
C112 0.237 0.155 0.498 !       0.56 eA-3
C113 0.702 0.922 0.371 !       0.56 eA-3
Q114 0.373 0.313 0.230 !       0.55 eA-3
Q115 0.542 0.363 0.300 !       0.52 eA-3
Q116 0.549 0.222 0.193 !       0.52 eA-3
C117 0.155 0.099 0.498 !       0.52 eA-3
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0367
_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)+(0.0444P)²+1.4303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                8941
_reflns_number_total             11597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06364a2.cif
_cod_data_source_block           3523
_cod_depositor_comments
'Adding full bibliography for 1560199--1560203.cif.'
_cod_database_code               1560203
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.900
_platon_squeeze_void_probe_radius 1.20
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
Cu1 Cu 0.53132(2) 0.66456(2) 0.73268(2) 0.02104(7) Uani 1 1 d . . . . .
P1 P 0.79869(4) 0.76024(5) 0.81006(4) 0.02885(13) Uani 1 1 d . . . . .
P2 P 0.47288(5) 0.83781(4) 0.82778(4) 0.02744(12) Uani 1 1 d . . . . .
P3 P 0.36403(5) 0.56887(4) 0.53261(4) 0.02742(12) Uani 1 1 d . . . . .
N1 N 0.68567(14) 0.68732(14) 0.81492(13) 0.0278(4) Uani 1 1 d . . . . .
N2 N 0.42851(14) 0.72429(13) 0.78010(13) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.45433(14) 0.55132(12) 0.61777(12) 0.0241(4) Uani 1 1 d . . . . .
N4 N 0.48390(15) 0.54706(13) 0.81916(13) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.5881(2) 0.53630(17) 0.87035(16) 0.0354(5) Uani 1 1 d . . . . .
H1a H 0.606109 0.490697 0.828532 0.047 Uiso 1 1 calc R . . . .
H1b H 0.580866 0.506001 0.928523 0.047 Uiso 1 1 calc R . . . .
C2 C 0.68089(19) 0.63602(18) 0.89971(16) 0.0337(5) Uani 1 1 d . . . . .
H2a H 0.669015 0.678301 0.949301 0.045 Uiso 1 1 calc R . . . .
H2b H 0.751326 0.625122 0.927648 0.045 Uiso 1 1 calc R . . . .
C3 C 0.77547(19) 0.80422(18) 0.69680(17) 0.0336(5) Uani 1 1 d . . . . .
H3a H 0.729877 0.747925 0.645508 0.050 Uiso 1 1 calc GR . . . .
H3b H 0.845827 0.835656 0.684988 0.050 Uiso 1 1 calc GR . . . .
H3c H 0.737969 0.853179 0.697819 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.8644(2) 0.8688(2) 0.9028(2) 0.0513(7) Uani 1 1 d . . . . .
H4a H 0.817224 0.909907 0.897656 0.077 Uiso 1 1 calc GR . . . .
H4b H 0.934760 0.907901 0.894847 0.077 Uiso 1 1 calc GR . . . .
H4c H 0.876865 0.847342 0.966151 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.9040(2) 0.7048(2) 0.8169(2) 0.0489(7) Uani 1 1 d . . . . .
H5a H 0.920490 0.680242 0.878513 0.073 Uiso 1 1 calc GR . . . .
H5b H 0.970265 0.755006 0.811940 0.073 Uiso 1 1 calc GR . . . .
H5c H 0.878245 0.649074 0.764081 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.4320(2) 0.58849(17) 0.88042(16) 0.0340(5) Uani 1 1 d . . . . .
H6a H 0.489275 0.632008 0.937859 0.045 Uiso 1 1 calc R . . . .
H6b H 0.383135 0.533351 0.902555 0.045 Uiso 1 1 calc R . . . .
C7 C 0.36596(18) 0.64857(18) 0.82671(17) 0.0348(5) Uani 1 1 d . . . . .
H7a H 0.300510 0.602293 0.777093 0.046 Uiso 1 1 calc R . . . .
H7b H 0.340277 0.682177 0.872470 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5350(2) 0.91164(17) 0.75001(17) 0.0378(6) Uani 1 1 d . . . . .
H8a H 0.594841 0.890328 0.740681 0.057 Uiso 1 1 calc GR . . . .
H8b H 0.564174 0.982141 0.779047 0.057 Uiso 1 1 calc GR . . . .
H8c H 0.480143 0.902888 0.687711 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.3703(2) 0.8872(2) 0.84631(19) 0.0472(7) Uani 1 1 d . . . . .
H9a H 0.314267 0.878724 0.784770 0.071 Uiso 1 1 calc GR . . . .
H9b H 0.404562 0.958275 0.872940 0.071 Uiso 1 1 calc GR . . . .
H9c H 0.336115 0.851310 0.891325 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.5754(2) 0.86947(17) 0.94369(16) 0.0345(5) Uani 1 1 d . . . . .
H10a H 0.543594 0.835121 0.990638 0.052 Uiso 1 1 calc GR . . . .
H10b H 0.601228 0.941778 0.964451 0.052 Uiso 1 1 calc GR . . . .
H10c H 0.637178 0.848710 0.938969 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.4078(2) 0.45889(16) 0.74894(16) 0.0337(5) Uani 1 1 d . . . . .
H11a H 0.332186 0.460533 0.735299 0.045 Uiso 1 1 calc R . . . .
H11b H 0.409822 0.397571 0.776623 0.045 Uiso 1 1 calc R . . . .
C12 C 0.43803(19) 0.45612(16) 0.65518(16) 0.0304(5) Uani 1 1 d . . . . .
H12a H 0.506150 0.439490 0.666396 0.040 Uiso 1 1 calc R . . . .
H12b H 0.379075 0.402660 0.606269 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2449(2) 0.5828(2) 0.55873(19) 0.0443(6) Uani 1 1 d . . . . .
H13a H 0.204712 0.521237 0.577955 0.066 Uiso 1 1 calc GR . . . .
H13b H 0.197350 0.596302 0.501253 0.066 Uiso 1 1 calc GR . . . .
H13c H 0.268081 0.638531 0.611171 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.4291(2) 0.68449(17) 0.49692(17) 0.0380(6) Uani 1 1 d . . . . .
H14a H 0.458943 0.737909 0.552381 0.057 Uiso 1 1 calc GR . . . .
H14b H 0.375345 0.700286 0.446058 0.057 Uiso 1 1 calc GR . . . .
H14c H 0.488701 0.678495 0.472824 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.3090(2) 0.47366(17) 0.42816(16) 0.0345(5) Uani 1 1 d . . . . .
H15a H 0.369305 0.460543 0.410159 0.052 Uiso 1 1 calc GR . . . .
H15b H 0.265529 0.496337 0.374706 0.052 Uiso 1 1 calc GR . . . .
H15c H 0.262385 0.412293 0.442783 0.052 Uiso 1 1 calc GR . . . .
B1 B 0.03292(18) 0.72128(16) 0.24742(16) 0.0209(4) Uani 1 1 d . . . . .
C16 C -0.02344(16) 0.60063(14) 0.20656(14) 0.0211(4) Uani 1 1 d . . . . .
C17 C -0.06242(16) 0.56944(15) 0.10740(15) 0.0230(4) Uani 1 1 d . . . . .
C18 C -0.10752(16) 0.47158(16) 0.06343(15) 0.0261(4) Uani 1 1 d . . . . .
C19 C -0.11516(17) 0.39678(15) 0.11990(16) 0.0280(5) Uani 1 1 d . . . . .
C20 C -0.07679(17) 0.42260(15) 0.21807(16) 0.0268(4) Uani 1 1 d . . . . .
C21 C -0.03109(17) 0.52208(15) 0.25910(15) 0.0241(4) Uani 1 1 d . . . . .
C22 C -0.05260(16) 0.78380(14) 0.21153(14) 0.0206(4) Uani 1 1 d . . . . .
C23 C -0.01377(17) 0.88768(15) 0.23290(14) 0.0245(4) Uani 1 1 d . . . . .
C24 C -0.07912(18) 0.94653(15) 0.21431(15) 0.0273(4) Uani 1 1 d . . . . .
C25 C -0.19033(18) 0.90215(16) 0.17474(15) 0.0279(5) Uani 1 1 d . . . . .
C26 C -0.23391(17) 0.80014(16) 0.15386(14) 0.0249(4) Uani 1 1 d . . . . .
C27 C -0.16522(16) 0.74361(14) 0.17172(14) 0.0222(4) Uani 1 1 d . . . . .
C28 C 0.06495(17) 0.74726(15) 0.36638(14) 0.0234(4) Uani 1 1 d . . . . .
C29 C 0.16582(18) 0.80455(16) 0.42994(15) 0.0281(5) Uani 1 1 d . . . . .
C30 C 0.1843(2) 0.83002(17) 0.52829(16) 0.0331(5) Uani 1 1 d . . . . .
C31 C 0.0994(2) 0.80016(17) 0.56667(15) 0.0332(5) Uani 1 1 d . . . . .
C32 C -0.0026(2) 0.74385(17) 0.50751(16) 0.0319(5) Uani 1 1 d . . . . .
C33 C -0.01737(18) 0.71934(15) 0.41024(15) 0.0260(4) Uani 1 1 d . . . . .
C34 C 0.14008(16) 0.75386(14) 0.20676(14) 0.0223(4) Uani 1 1 d . . . . .
C35 C 0.22169(17) 0.71168(15) 0.23794(15) 0.0252(4) Uani 1 1 d . . . . .
C36 C 0.31365(18) 0.72933(17) 0.20778(17) 0.0321(5) Uani 1 1 d . . . . .
C37 C 0.32780(18) 0.79172(18) 0.14120(18) 0.0360(5) Uani 1 1 d . . . . .
C38 C 0.24928(19) 0.83407(16) 0.10574(17) 0.0326(5) Uani 1 1 d . . . . .
C39 C 0.15767(17) 0.81385(15) 0.13745(15) 0.0258(4) Uani 1 1 d . . . . .
F1 F -0.05727(10) 0.63955(9) 0.04799(8) 0.0267(3) Uani 1 1 d . . . . .
F2 F -0.14487(11) 0.44778(10) -0.03320(9) 0.0356(3) Uani 1 1 d . . . . .
F3 F -0.15977(11) 0.30021(9) 0.07937(10) 0.0385(3) Uani 1 1 d . . . . .
F4 F -0.08396(11) 0.35050(9) 0.27394(10) 0.0375(3) Uani 1 1 d . . . . .
F5 F 0.00722(11) 0.53904(9) 0.35638(9) 0.0311(3) Uani 1 1 d . . . . .
F6 F 0.09491(10) 0.93618(8) 0.27432(9) 0.0298(3) Uani 1 1 d . . . . .
F7 F -0.03521(11) 1.04685(9) 0.23577(10) 0.0374(3) Uani 1 1 d . . . . .
F8 F -0.25568(11) 0.95842(10) 0.15791(10) 0.0393(3) Uani 1 1 d . . . . .
F9 F -0.34333(10) 0.75501(9) 0.11778(9) 0.0306(3) Uani 1 1 d . . . . .
F10 F -0.21712(9) 0.64370(8) 0.14866(8) 0.0249(3) Uani 1 1 d . . . . .
F11 F 0.25481(10) 0.84119(10) 0.39929(9) 0.0368(3) Uani 1 1 d . . . . .
F12 F 0.28522(12) 0.88556(11) 0.58468(10) 0.0459(4) Uani 1 1 d . . . . .
F13 F 0.11592(14) 0.82805(10) 0.66066(9) 0.0447(4) Uani 1 1 d . . . . .
F14 F -0.08722(13) 0.71412(11) 0.54387(10) 0.0435(3) Uani 1 1 d . . . . .
F15 F -0.12037(10) 0.66374(9) 0.35683(9) 0.0310(3) Uani 1 1 d . . . . .
F16 F 0.21224(10) 0.64821(9) 0.30357(9) 0.0302(3) Uani 1 1 d . . . . .
F17 F 0.38849(11) 0.68515(11) 0.24260(11) 0.0442(4) Uani 1 1 d . . . . .
F18 F 0.41633(12) 0.81046(12) 0.10913(12) 0.0544(4) Uani 1 1 d . . . . .
F19 F 0.26026(12) 0.89401(10) 0.03794(11) 0.0447(4) Uani 1 1 d . . . . .
F20 F 0.08344(10) 0.85632(9) 0.09443(9) 0.0315(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cu1 N2 121.57(7) . . ?
N1 Cu1 N3 121.24(7) . . ?
N1 Cu1 N4 84.98(7) . . ?
N2 Cu1 N4 85.33(7) . . ?
N3 Cu1 N2 114.96(7) . . ?
N3 Cu1 N4 84.77(7) . . ?
N1 P1 C3 107.97(10) . . ?
N1 P1 C4 115.75(11) . . ?
N1 P1 C5 115.25(13) . . ?
C3 P1 C4 107.30(13) . . ?
C3 P1 C5 106.29(12) . . ?
C5 P1 C4 103.66(14) . . ?
N2 P2 C8 108.41(10) . . ?
N2 P2 C9 115.26(12) . . ?
N2 P2 C10 116.00(10) . . ?
C8 P2 C9 106.19(13) . . ?
C8 P2 C10 106.08(12) . . ?
C9 P2 C10 104.12(12) . . ?
N3 P3 C13 117.52(11) . . ?
N3 P3 C14 106.37(10) . . ?
N3 P3 C15 114.64(10) . . ?
C14 P3 C13 105.34(13) . . ?
C14 P3 C15 107.79(11) . . ?
C15 P3 C13 104.50(12) . . ?
P1 N1 Cu1 130.58(10) . . ?
C2 N1 Cu1 108.67(13) . . ?
C2 N1 P1 119.91(15) . . ?
P2 N2 Cu1 119.42(10) . . ?
C7 N2 Cu1 107.00(13) . . ?
C7 N2 P2 119.02(14) . . ?
P3 N3 Cu1 116.25(9) . . ?
C12 N3 Cu1 107.91(13) . . ?
C12 N3 P3 122.52(15) . . ?
C1 N4 Cu1 103.39(13) . . ?
C1 N4 C6 114.79(18) . . ?
C1 N4 C11 114.18(18) . . ?
C6 N4 Cu1 103.85(13) . . ?
C6 N4 C11 113.71(18) . . ?
C11 N4 Cu1 105.22(13) . . ?
N4 C1 C2 111.89(18) . . ?
N1 C2 C1 110.03(18) . . ?
N4 C6 C7 111.42(18) . . ?
N2 C7 C6 113.28(17) . . ?
N4 C11 C12 111.12(18) . . ?
N3 C12 C11 112.68(17) . . ?
C16 B1 C22 112.75(16) . . ?
C16 B1 C28 113.00(16) . . ?
C22 B1 C28 101.59(15) . . ?
C34 B1 C16 102.80(15) . . ?
C34 B1 C22 113.58(16) . . ?
C34 B1 C28 113.57(16) . . ?
C17 C16 B1 118.63(17) . . ?
C21 C16 B1 127.94(18) . . ?
C21 C16 C17 113.26(18) . . ?
C18 C17 C16 124.90(19) . . ?
F1 C17 C16 118.90(17) . . ?
F1 C17 C18 116.20(18) . . ?
C17 C18 C19 118.99(19) . . ?
F2 C18 C17 121.14(19) . . ?
F2 C18 C19 119.87(18) . . ?
C20 C19 C18 118.94(19) . . ?
F3 C19 C18 120.6(2) . . ?
F3 C19 C20 120.4(2) . . ?
C19 C20 C21 120.04(19) . . ?
F4 C20 C19 119.57(19) . . ?
F4 C20 C21 120.39(19) . . ?
C20 C21 C16 123.83(19) . . ?
F5 C21 C16 121.07(18) . . ?
F5 C21 C20 115.10(18) . . ?
C23 C22 B1 119.34(17) . . ?
C27 C22 B1 126.65(17) . . ?
C27 C22 C23 113.47(17) . . ?
C24 C23 C22 124.27(19) . . ?
F6 C23 C22 119.34(17) . . ?
F6 C23 C24 116.39(18) . . ?
C25 C24 C23 119.45(19) . . ?
F7 C24 C23 120.81(19) . . ?
F7 C24 C25 119.74(18) . . ?
C26 C25 C24 119.12(18) . . ?
F8 C25 C24 120.25(19) . . ?
F8 C25 C26 120.62(19) . . ?
C25 C26 C27 119.71(19) . . ?
F9 C26 C25 120.00(18) . . ?
F9 C26 C27 120.28(18) . . ?
C22 C27 C26 123.95(19) . . ?
F10 C27 C22 121.38(17) . . ?
F10 C27 C26 114.66(17) . . ?
C29 C28 B1 127.24(19) . . ?
C29 C28 C33 113.06(19) . . ?
C33 C28 B1 119.34(18) . . ?
C28 C29 C30 124.0(2) . . ?
F11 C29 C28 121.25(18) . . ?
F11 C29 C30 114.80(19) . . ?
C31 C30 C29 119.9(2) . . ?
F12 C30 C29 119.9(2) . . ?
F12 C30 C31 120.3(2) . . ?
C30 C31 C32 119.0(2) . . ?
F13 C31 C30 120.0(2) . . ?
F13 C31 C32 120.9(2) . . ?
C31 C32 C33 119.3(2) . . ?
F14 C32 C31 119.9(2) . . ?
F14 C32 C33 120.8(2) . . ?
C32 C33 C28 124.7(2) . . ?
F15 C33 C28 119.58(18) . . ?
F15 C33 C32 115.68(19) . . ?
C35 C34 B1 118.70(18) . . ?
C39 C34 B1 128.10(18) . . ?
C39 C34 C35 112.99(19) . . ?
C36 C35 C34 125.1(2) . . ?
F16 C35 C34 118.95(18) . . ?
F16 C35 C36 115.97(19) . . ?
C37 C36 C35 119.0(2) . . ?
F17 C36 C35 120.7(2) . . ?
F17 C36 C37 120.3(2) . . ?
C36 C37 C38 119.0(2) . . ?
F18 C37 C36 121.0(2) . . ?
F18 C37 C38 120.1(2) . . ?
C37 C38 C39 120.2(2) . . ?
F19 C38 C37 119.9(2) . . ?
F19 C38 C39 119.9(2) . . ?
C38 C39 C34 123.7(2) . . ?
F20 C39 C34 121.31(18) . . ?
F20 C39 C38 115.00(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0167(17) . ?
Cu1 N2 2.0674(17) . ?
Cu1 N3 2.0518(17) . ?
Cu1 N4 2.1986(17) . ?
P1 N1 1.5774(19) . ?
P1 C3 1.788(2) . ?
P1 C4 1.810(3) . ?
P1 C5 1.805(2) . ?
P2 N2 1.5832(19) . ?
P2 C8 1.790(2) . ?
P2 C9 1.801(2) . ?
P2 C10 1.804(2) . ?
P3 N3 1.5827(18) . ?
P3 C13 1.805(3) . ?
P3 C14 1.792(2) . ?
P3 C15 1.801(2) . ?
N1 C2 1.482(3) . ?
N2 C7 1.473(3) . ?
N3 C12 1.469(3) . ?
N4 C1 1.461(3) . ?
N4 C6 1.468(3) . ?
N4 C11 1.474(3) . ?
C1 C2 1.520(3) . ?
C6 C7 1.522(3) . ?
C11 C12 1.530(3) . ?
B1 C16 1.649(3) . ?
B1 C22 1.661(3) . ?
B1 C28 1.663(3) . ?
B1 C34 1.649(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.374(3) . ?
C17 F1 1.361(2) . ?
C18 C19 1.383(3) . ?
C18 F2 1.348(2) . ?
C19 C20 1.372(3) . ?
C19 F3 1.345(2) . ?
C20 C21 1.383(3) . ?
C20 F4 1.347(2) . ?
C21 F5 1.354(2) . ?
C22 C23 1.394(3) . ?
C22 C27 1.384(3) . ?
C23 C24 1.380(3) . ?
C23 F6 1.355(2) . ?
C24 C25 1.372(3) . ?
C24 F7 1.349(2) . ?
C25 C26 1.370(3) . ?
C25 F8 1.349(2) . ?
C26 C27 1.388(3) . ?
C26 F9 1.349(2) . ?
C27 F10 1.354(2) . ?
C28 C29 1.387(3) . ?
C28 C33 1.389(3) . ?
C29 C30 1.395(3) . ?
C29 F11 1.354(3) . ?
C30 C31 1.366(4) . ?
C30 F12 1.346(3) . ?
C31 C32 1.371(3) . ?
C31 F13 1.344(2) . ?
C32 C33 1.387(3) . ?
C32 F14 1.344(3) . ?
C33 F15 1.352(2) . ?
C34 C35 1.395(3) . ?
C34 C39 1.385(3) . ?
C35 C36 1.377(3) . ?
C35 F16 1.361(2) . ?
C36 C37 1.368(3) . ?
C36 F17 1.351(3) . ?
C37 C38 1.374(3) . ?
C37 F18 1.350(3) . ?
C38 C39 1.384(3) . ?
C38 F19 1.354(3) . ?
C39 F20 1.357(2) . ?
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 0.006 0.000 0.500 323 71 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-3 0 3 5.593
