#------------------------------------------------------------------------------
#$Date: 2019-09-20 12:37:26 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234012.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_7234012
loop_
_publ_author_name
'Xu-Lin Chen'
'Chen-Sheng Lin'
'Xiao-Yuan Wu'
'Rongming Yu'
'Teng Teng'
'Qi-Kai Zhang'
'Qing Zhang'
'Wen-Bing Yang'
'Can-Zhong Lu'
_publ_section_title
;
 Highly efficient cuprous complexes with thermally activated delayed
 fluorescence and simplified solution process OLEDs using the ligand as
 host
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1187
_journal_page_last               1195
_journal_paper_doi               10.1039/C4TC02255F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C58 H49 B Cu F4 N4 O0.5 P2'
_chemical_formula_weight         1022.30
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.038(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.6146(8)
_cell_length_b                   14.2867(3)
_cell_length_c                   27.5760(7)
_cell_measurement_reflns_used    19976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.5540
_cell_measurement_theta_min      2.5150
_cell_volume                     10355.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56480
_diffrn_reflns_theta_full        77.23
_diffrn_reflns_theta_max         77.23
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.7899
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         21484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+3.7362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                16751
_reflns_number_total             21484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C58 H49 B Cu F4 N4 O0.50 P2'
_cod_database_code               7234012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.381323(14) 0.75092(3) 0.713185(14) 0.04989(11) Uani 1 1 d . . .
Cu2 Cu 0.707350(15) 1.22048(3) 0.879107(14) 0.04878(11) Uani 1 1 d . . .
P3 P 0.78649(3) 1.25172(5) 0.86244(3) 0.04972(15) Uani 1 1 d . . .
P4 P 0.63381(3) 1.29846(5) 0.85415(3) 0.05182(16) Uani 1 1 d . . .
P1 P 0.37026(3) 0.70283(5) 0.78908(2) 0.05002(15) Uani 1 1 d . . .
P2 P 0.46197(3) 0.77146(5) 0.69709(3) 0.05560(17) Uani 1 1 d . . .
B1 B 0.8045(3) 0.7714(5) 0.9466(2) 0.110(2) Uani 1 1 d . . .
F1 F 0.8237(3) 0.7103(3) 0.97893(18) 0.220(3) Uani 1 1 d . . .
F2 F 0.8272(3) 0.7746(5) 0.9097(2) 0.248(4) Uani 1 1 d . . .
F3 F 0.7595(3) 0.7404(3) 0.9207(3) 0.248(4) Uani 1 1 d . . .
F4 F 0.79749(17) 0.8570(2) 0.96420(11) 0.1345(13) Uani 1 1 d . . .
B2 B 0.3810(2) 1.2297(4) 0.9765(2) 0.0845(12) Uani 1 1 d . . .
F5 F 0.39925(18) 1.1471(3) 0.9644(2) 0.184(2) Uani 1 1 d . . .
F6 F 0.33035(17) 1.2220(4) 0.9772(2) 0.192(2) Uani 1 1 d . . .
F7 F 0.3874(3) 1.2901(4) 0.9452(4) 0.310(6) Uani 1 1 d . . .
F8 F 0.4025(4) 1.2460(7) 1.0162(3) 0.388(8) Uani 1 1 d . . .
C45 C 0.30576(10) 0.71121(18) 0.80408(10) 0.0503(5) Uani 1 1 d . . .
C50 C 0.29529(13) 0.7069(3) 0.85197(11) 0.0663(7) Uani 1 1 d . . .
H50 H 0.3217 0.7037 0.8783 0.080 Uiso 1 1 calc R . .
C49 C 0.24486(16) 0.7075(3) 0.86011(15) 0.0835(10) Uani 1 1 d . . .
H49 H 0.2378 0.7047 0.8920 0.100 Uiso 1 1 calc R . .
C48 C 0.20580(14) 0.7122(3) 0.82165(16) 0.0773(9) Uani 1 1 d . . .
H48 H 0.1723 0.7127 0.8275 0.093 Uiso 1 1 calc R . .
C47 C 0.21576(12) 0.7163(2) 0.77428(14) 0.0675(8) Uani 1 1 d . . .
H47 H 0.1891 0.7200 0.7482 0.081 Uiso 1 1 calc R . .
C46 C 0.26572(11) 0.7149(2) 0.76539(11) 0.0583(6) Uani 1 1 d . . .
H46 H 0.2723 0.7164 0.7333 0.070 Uiso 1 1 calc R . .
C39 C 0.38211(12) 0.5773(2) 0.79947(11) 0.0595(6) Uani 1 1 d . . .
C44 C 0.39656(16) 0.5383(3) 0.84566(14) 0.0795(10) Uani 1 1 d . . .
H44 H 0.4016 0.5766 0.8733 0.095 Uiso 1 1 calc R . .
C43 C 0.4035(2) 0.4427(3) 0.85080(18) 0.0998(14) Uani 1 1 d . . .
H43 H 0.4141 0.4175 0.8818 0.120 Uiso 1 1 calc R . .
C42 C 0.3951(2) 0.3851(3) 0.8111(2) 0.1076(16) Uani 1 1 d . . .
H42 H 0.4002 0.3210 0.8149 0.129 Uiso 1 1 calc R . .
C41 C 0.3788(2) 0.4229(3) 0.7651(2) 0.1062(15) Uani 1 1 d . . .
H41 H 0.3722 0.3837 0.7379 0.127 Uiso 1 1 calc R . .
C40 C 0.37244(18) 0.5185(3) 0.75940(15) 0.0849(11) Uani 1 1 d . . .
H40 H 0.3615 0.5433 0.7284 0.102 Uiso 1 1 calc R . .
C51 C 0.41090(11) 0.7616(2) 0.83996(11) 0.0575(6) Uani 1 1 d . . .
C56 C 0.39514(14) 0.8435(2) 0.85951(12) 0.0666(7) Uani 1 1 d . . .
H56 H 0.3630 0.8675 0.8478 0.080 Uiso 1 1 calc R . .
C55 C 0.42671(17) 0.8904(3) 0.89638(14) 0.0823(10) Uani 1 1 d . . .
H55 H 0.4157 0.9457 0.9091 0.099 Uiso 1 1 calc R . .
C54 C 0.47381(17) 0.8559(3) 0.91416(14) 0.0884(12) Uani 1 1 d . . .
H54 H 0.4946 0.8867 0.9394 0.106 Uiso 1 1 calc R . .
C53 C 0.49047(15) 0.7745(4) 0.89434(17) 0.0950(13) Uani 1 1 d . . .
H53 H 0.5228 0.7516 0.9059 0.114 Uiso 1 1 calc R . .
C52 C 0.45939(13) 0.7270(3) 0.85745(14) 0.0780(10) Uani 1 1 d . . .
H52 H 0.4708 0.6723 0.8444 0.094 Uiso 1 1 calc R . .
C33 C 0.48791(12) 0.6566(2) 0.68609(14) 0.0699(8) Uani 1 1 d . . .
C34 C 0.50969(19) 0.6352(4) 0.6453(2) 0.1075(16) Uani 1 1 d . . .
H34 H 0.5134 0.6815 0.6224 0.129 Uiso 1 1 calc R . .
C35 C 0.5261(3) 0.5450(5) 0.6382(3) 0.140(3) Uani 1 1 d . . .
H35 H 0.5398 0.5308 0.6101 0.168 Uiso 1 1 calc R . .
C36 C 0.5224(2) 0.4770(4) 0.6718(3) 0.143(3) Uani 1 1 d . . .
H36 H 0.5341 0.4169 0.6670 0.172 Uiso 1 1 calc R . .
C37 C 0.5015(2) 0.4971(3) 0.7129(3) 0.117(2) Uani 1 1 d . . .
H37 H 0.4987 0.4506 0.7360 0.140 Uiso 1 1 calc R . .
C38 C 0.48434(17) 0.5872(3) 0.72004(18) 0.0885(11) Uani 1 1 d . . .
H38 H 0.4703 0.6007 0.7481 0.106 Uiso 1 1 calc R . .
C21 C 0.50977(11) 0.8212(2) 0.74490(12) 0.0597(6) Uani 1 1 d . . .
C22 C 0.49548(14) 0.8951(3) 0.77164(15) 0.0761(9) Uani 1 1 d . . .
H22 H 0.4620 0.9161 0.7658 0.091 Uiso 1 1 calc R . .
C23 C 0.53011(16) 0.9383(3) 0.80697(18) 0.0931(12) Uani 1 1 d . . .
H23 H 0.5202 0.9890 0.8244 0.112 Uiso 1 1 calc R . .
C24 C 0.57972(16) 0.9061(3) 0.81644(18) 0.0931(12) Uani 1 1 d . . .
H24 H 0.6033 0.9354 0.8400 0.112 Uiso 1 1 calc R . .
C25 C 0.59412(14) 0.8302(3) 0.79082(18) 0.0889(12) Uani 1 1 d . . .
H25 H 0.6273 0.8076 0.7977 0.107 Uiso 1 1 calc R . .
C26 C 0.55931(13) 0.7876(3) 0.75490(16) 0.0769(9) Uani 1 1 d . . .
H26 H 0.5691 0.7367 0.7375 0.092 Uiso 1 1 calc R . .
C27 C 0.46889(13) 0.8372(2) 0.64150(13) 0.0676(8) Uani 1 1 d . . .
C32 C 0.43145(15) 0.8287(3) 0.60125(14) 0.0810(10) Uani 1 1 d . . .
H32 H 0.4039 0.7896 0.6031 0.097 Uiso 1 1 calc R . .
C31 C 0.4337(2) 0.8767(4) 0.55839(18) 0.1109(17) Uani 1 1 d . . .
H31 H 0.4081 0.8704 0.5315 0.133 Uiso 1 1 calc R . .
C30 C 0.4747(3) 0.9345(5) 0.5562(2) 0.129(2) Uani 1 1 d . . .
H30 H 0.4764 0.9686 0.5278 0.155 Uiso 1 1 calc R . .
C29 C 0.5127(2) 0.9420(4) 0.5949(2) 0.123(2) Uani 1 1 d . . .
H29 H 0.5407 0.9798 0.5925 0.147 Uiso 1 1 calc R . .
C28 C 0.51032(17) 0.8937(3) 0.63848(18) 0.0912(12) Uani 1 1 d . . .
H28 H 0.5363 0.8996 0.6651 0.109 Uiso 1 1 calc R . .
N3 N 0.31910(8) 0.83509(16) 0.67615(8) 0.0494(5) Uani 1 1 d . . .
C4 C 0.29156(11) 0.7915(2) 0.63796(10) 0.0543(6) Uani 1 1 d . . .
C5 C 0.24366(14) 0.8201(3) 0.61568(12) 0.0743(9) Uani 1 1 d . . .
H5 H 0.2257 0.7874 0.5894 0.089 Uiso 1 1 calc R . .
C6 C 0.22384(15) 0.8987(3) 0.63406(16) 0.0891(12) Uani 1 1 d . . .
H6 H 0.1917 0.9197 0.6202 0.107 Uiso 1 1 calc R . .
C7 C 0.25077(14) 0.9468(3) 0.67258(14) 0.0780(9) Uani 1 1 d . . .
H7 H 0.2376 1.0004 0.6850 0.094 Uiso 1 1 calc R . .
C8 C 0.29855(11) 0.9129(2) 0.69247(11) 0.0573(6) Uani 1 1 d . . .
N2 N 0.31399(10) 0.71060(18) 0.62163(8) 0.0581(5) Uani 1 1 d . . .
N1 N 0.35168(10) 0.66632(18) 0.65242(9) 0.0604(6) Uani 1 1 d . . .
C1 C 0.36496(16) 0.5950(3) 0.62664(14) 0.0767(9) Uani 1 1 d . . .
H1 H 0.3902 0.5519 0.6382 0.092 Uiso 1 1 calc R . .
C2 C 0.33601(19) 0.5927(3) 0.57961(14) 0.0907(12) Uani 1 1 d . . .
H2 H 0.3381 0.5489 0.5551 0.109 Uiso 1 1 calc R . .
C3 C 0.30443(16) 0.6676(3) 0.57726(12) 0.0790(10) Uani 1 1 d . . .
H3 H 0.2808 0.6859 0.5504 0.095 Uiso 1 1 calc R . .
N4 N 0.32783(10) 0.96110(18) 0.73141(10) 0.0629(6) Uani 1 1 d . . .
C9 C 0.31094(14) 0.9882(2) 0.77482(12) 0.0694(8) Uani 1 1 d . . .
C10 C 0.26803(18) 0.9611(3) 0.79297(15) 0.0855(11) Uani 1 1 d . . .
H10 H 0.2449 0.9187 0.7765 0.103 Uiso 1 1 calc R . .
C11 C 0.2613(2) 1.0013(4) 0.83785(18) 0.1099(18) Uani 1 1 d . . .
H11 H 0.2329 0.9848 0.8518 0.132 Uiso 1 1 calc R . .
C12 C 0.2954(3) 1.0643(4) 0.86192(17) 0.121(2) Uani 1 1 d . . .
H12 H 0.2889 1.0903 0.8912 0.145 Uiso 1 1 calc R . .
C13 C 0.3382(2) 1.0898(4) 0.84436(17) 0.1108(19) Uani 1 1 d . . .
H13 H 0.3613 1.1315 0.8616 0.133 Uiso 1 1 calc R . .
C14 C 0.34680(17) 1.0516(3) 0.79948(14) 0.0833(12) Uani 1 1 d . . .
C15 C 0.38509(15) 1.0670(2) 0.76867(17) 0.0818(11) Uani 1 1 d . . .
C16 C 0.4275(2) 1.1267(3) 0.7718(3) 0.115(2) Uani 1 1 d . . .
H16 H 0.4379 1.1621 0.7999 0.138 Uiso 1 1 calc R . .
C17 C 0.4526(2) 1.1310(4) 0.7329(3) 0.136(3) Uani 1 1 d . . .
H17 H 0.4802 1.1712 0.7343 0.163 Uiso 1 1 calc R . .
C18 C 0.43860(19) 1.0777(4) 0.6913(3) 0.1176(19) Uani 1 1 d . . .
H18 H 0.4571 1.0825 0.6655 0.141 Uiso 1 1 calc R . .
C19 C 0.39758(15) 1.0172(3) 0.68705(19) 0.0858(11) Uani 1 1 d . . .
H19 H 0.3878 0.9817 0.6589 0.103 Uiso 1 1 calc R . .
C20 C 0.37178(12) 1.0121(2) 0.72689(14) 0.0683(8) Uani 1 1 d . . .
C77 C 0.80743(11) 1.37245(19) 0.85857(11) 0.0560(6) Uani 1 1 d . . .
C82 C 0.83548(15) 1.4036(3) 0.82358(14) 0.0733(9) Uani 1 1 d . . .
H82 H 0.8437 1.3626 0.7998 0.088 Uiso 1 1 calc R . .
C81 C 0.85136(17) 1.4960(3) 0.82400(17) 0.0873(11) Uani 1 1 d . . .
H81 H 0.8700 1.5170 0.8003 0.105 Uiso 1 1 calc R . .
C80 C 0.83973(18) 1.5569(3) 0.85928(19) 0.0934(13) Uani 1 1 d . . .
H80 H 0.8507 1.6188 0.8595 0.112 Uiso 1 1 calc R . .
C79 C 0.8122(2) 1.5266(3) 0.8938(2) 0.0983(14) Uani 1 1 d . . .
H79 H 0.8046 1.5678 0.9178 0.118 Uiso 1 1 calc R . .
C78 C 0.79542(16) 1.4344(2) 0.89352(15) 0.0778(10) Uani 1 1 d . . .
H78 H 0.7761 1.4144 0.9169 0.093 Uiso 1 1 calc R . .
C89 C 0.79473(11) 1.20271(19) 0.80293(11) 0.0535(6) Uani 1 1 d . . .
C94 C 0.75820(14) 1.2246(2) 0.76292(12) 0.0679(8) Uani 1 1 d . . .
H94 H 0.7311 1.2633 0.7671 0.082 Uiso 1 1 calc R . .
C93 C 0.76170(18) 1.1894(3) 0.71682(13) 0.0821(10) Uani 1 1 d . . .
H93 H 0.7374 1.2051 0.6900 0.098 Uiso 1 1 calc R . .
C92 C 0.80185(19) 1.1304(3) 0.71105(16) 0.0920(13) Uani 1 1 d . . .
H92 H 0.8040 1.1049 0.6804 0.110 Uiso 1 1 calc R . .
C91 C 0.83836(18) 1.1096(3) 0.75057(17) 0.0879(12) Uani 1 1 d . . .
H91 H 0.8657 1.0715 0.7463 0.106 Uiso 1 1 calc R . .
C90 C 0.83490(13) 1.1445(2) 0.79638(14) 0.0695(8) Uani 1 1 d . . .
H90 H 0.8595 1.1292 0.8230 0.083 Uiso 1 1 calc R . .
C83 C 0.83786(12) 1.1967(2) 0.90461(11) 0.0602(6) Uani 1 1 d . . .
C84 C 0.88168(16) 1.2441(3) 0.92345(16) 0.0824(10) Uani 1 1 d . . .
H84 H 0.8867 1.3054 0.9140 0.099 Uiso 1 1 calc R . .
C85 C 0.9185(2) 1.1987(4) 0.9570(2) 0.1134(18) Uani 1 1 d . . .
H85 H 0.9482 1.2300 0.9699 0.136 Uiso 1 1 calc R . .
C86 C 0.9109(2) 1.1077(4) 0.9711(2) 0.1212(19) Uani 1 1 d . . .
H86 H 0.9354 1.0785 0.9938 0.145 Uiso 1 1 calc R . .
C87 C 0.86768(19) 1.0601(4) 0.95187(18) 0.0975(13) Uani 1 1 d . . .
H87 H 0.8629 0.9984 0.9609 0.117 Uiso 1 1 calc R . .
C88 C 0.83139(15) 1.1050(3) 0.91898(15) 0.0762(9) Uani 1 1 d . . .
H88 H 0.8018 1.0731 0.9061 0.091 Uiso 1 1 calc R . .
C95 C 0.62702(12) 1.4235(2) 0.86484(11) 0.0599(7) Uani 1 1 d . . .
C96 C 0.66140(15) 1.4656(2) 0.90076(12) 0.0690(8) Uani 1 1 d . . .
H96 H 0.6878 1.4305 0.9181 0.083 Uiso 1 1 calc R . .
C97 C 0.6570(2) 1.5607(3) 0.91145(15) 0.0937(13) Uani 1 1 d . . .
H97 H 0.6802 1.5886 0.9359 0.112 Uiso 1 1 calc R . .
C98 C 0.6186(2) 1.6123(3) 0.88610(19) 0.1009(15) Uani 1 1 d . . .
H98 H 0.6154 1.6752 0.8937 0.121 Uiso 1 1 calc R . .
C99 C 0.58474(19) 1.5726(3) 0.84954(19) 0.0926(13) Uani 1 1 d . . .
H99 H 0.5590 1.6088 0.8321 0.111 Uiso 1 1 calc R . .
C100 C 0.58863(15) 1.4777(3) 0.83830(15) 0.0763(9) Uani 1 1 d . . .
H100 H 0.5657 1.4508 0.8132 0.092 Uiso 1 1 calc R . .
C101 C 0.62025(11) 1.2913(2) 0.78711(11) 0.0602(7) Uani 1 1 d . . .
C102 C 0.64509(16) 1.3551(3) 0.76050(13) 0.0789(10) Uani 1 1 d . . .
H102 H 0.6650 1.4025 0.7767 0.095 Uiso 1 1 calc R . .
C103 C 0.6400(2) 1.3474(4) 0.70984(15) 0.0975(14) Uani 1 1 d . . .
H103 H 0.6564 1.3899 0.6921 0.117 Uiso 1 1 calc R . .
C104 C 0.6113(2) 1.2783(4) 0.68614(16) 0.1036(17) Uani 1 1 d . . .
H104 H 0.6081 1.2738 0.6522 0.124 Uiso 1 1 calc R . .
C105 C 0.58700(19) 1.2152(4) 0.71133(18) 0.1003(15) Uani 1 1 d . . .
H105 H 0.5673 1.1682 0.6945 0.120 Uiso 1 1 calc R . .
C106 C 0.59166(15) 1.2209(3) 0.76276(15) 0.0809(10) Uani 1 1 d . . .
H106 H 0.5755 1.1774 0.7801 0.097 Uiso 1 1 calc R . .
C107 C 0.57920(12) 1.2436(2) 0.87569(12) 0.0611(7) Uani 1 1 d . . .
C108 C 0.58234(13) 1.1486(2) 0.88590(14) 0.0704(8) Uani 1 1 d . . .
H108 H 0.6104 1.1148 0.8793 0.084 Uiso 1 1 calc R . .
C109 C 0.54426(16) 1.1029(3) 0.90592(18) 0.0882(11) Uani 1 1 d . . .
H109 H 0.5469 1.0392 0.9127 0.106 Uiso 1 1 calc R . .
C110 C 0.50284(16) 1.1521(3) 0.91563(18) 0.0923(12) Uani 1 1 d . . .
H110 H 0.4774 1.1218 0.9292 0.111 Uiso 1 1 calc R . .
C111 C 0.49883(15) 1.2459(3) 0.90547(18) 0.0897(12) Uani 1 1 d . . .
H111 H 0.4705 1.2787 0.9120 0.108 Uiso 1 1 calc R . .
C112 C 0.53647(14) 1.2926(3) 0.88555(15) 0.0783(9) Uani 1 1 d . . .
H112 H 0.5333 1.3563 0.8788 0.094 Uiso 1 1 calc R . .
N7 N 0.70194(10) 1.13871(17) 0.94437(8) 0.0565(5) Uani 1 1 d . . .
C60 C 0.69851(13) 1.0463(2) 0.93594(12) 0.0622(7) Uani 1 1 d . . .
C61 C 0.6855(2) 0.9818(3) 0.96905(16) 0.0930(13) Uani 1 1 d . . .
H61 H 0.6840 0.9181 0.9619 0.112 Uiso 1 1 calc R . .
C62 C 0.6748(3) 1.0150(3) 1.01283(17) 0.1155(19) Uani 1 1 d . . .
H62 H 0.6647 0.9739 1.0356 0.139 Uiso 1 1 calc R . .
C63 C 0.6790(2) 1.1095(3) 1.02312(15) 0.1058(17) Uani 1 1 d . . .
H63 H 0.6731 1.1324 1.0533 0.127 Uiso 1 1 calc R . .
C64 C 0.69213(15) 1.1692(2) 0.98800(11) 0.0691(8) Uani 1 1 d . . .
N6 N 0.70613(10) 1.01762(16) 0.88900(10) 0.0602(6) Uani 1 1 d . . .
N5 N 0.70098(10) 1.08101(16) 0.85191(9) 0.0594(6) Uani 1 1 d . . .
C57 C 0.70890(14) 1.0327(2) 0.81246(14) 0.0735(9) Uani 1 1 d . . .
H57 H 0.7079 1.0584 0.7813 0.088 Uiso 1 1 calc R . .
C58 C 0.71886(15) 0.9391(3) 0.82380(17) 0.0844(11) Uani 1 1 d . . .
H58 H 0.7255 0.8918 0.8025 0.101 Uiso 1 1 calc R . .
C59 C 0.71682(14) 0.9313(2) 0.87254(17) 0.0783(10) Uani 1 1 d . . .
H59 H 0.7218 0.8769 0.8912 0.094 Uiso 1 1 calc R . .
N8 N 0.69432(13) 1.2664(2) 0.99681(10) 0.0682(7) Uani 1 1 d . . .
C65 C 0.65322(16) 1.3213(3) 1.00583(11) 0.0735(9) Uani 1 1 d . . .
C66 C 0.60246(19) 1.2963(4) 1.00341(15) 0.0909(12) Uani 1 1 d . . .
H66 H 0.5913 1.2353 0.9964 0.109 Uiso 1 1 calc R . .
C67 C 0.5693(2) 1.3668(5) 1.01193(17) 0.1117(17) Uani 1 1 d . . .
H67 H 0.5352 1.3527 1.0114 0.134 Uiso 1 1 calc R . .
C68 C 0.5859(3) 1.4583(5) 1.02124(17) 0.1160(19) Uani 1 1 d . . .
H68 H 0.5623 1.5045 1.0253 0.139 Uiso 1 1 calc R . .
C69 C 0.6365(3) 1.4821(3) 1.02459(14) 0.1009(15) Uani 1 1 d . . .
H69 H 0.6473 1.5432 1.0316 0.121 Uiso 1 1 calc R . .
C70 C 0.67119(18) 1.4130(3) 1.01731(11) 0.0779(10) Uani 1 1 d . . .
C71 C 0.72509(19) 1.4115(3) 1.01749(12) 0.0823(11) Uani 1 1 d . . .
C72 C 0.7636(3) 1.4784(4) 1.02768(18) 0.1113(18) Uani 1 1 d . . .
H72 H 0.7557 1.5400 1.0343 0.134 Uiso 1 1 calc R . .
C73 C 0.8124(3) 1.4524(5) 1.0277(2) 0.133(2) Uani 1 1 d . . .
H73 H 0.8380 1.4970 1.0346 0.160 Uiso 1 1 calc R . .
C74 C 0.8255(2) 1.3603(5) 1.0178(2) 0.1205(19) Uani 1 1 d . . .
H74 H 0.8595 1.3441 1.0194 0.145 Uiso 1 1 calc R . .
C75 C 0.7885(2) 1.2938(4) 1.00561(15) 0.0917(12) Uani 1 1 d . . .
H75 H 0.7967 1.2330 0.9977 0.110 Uiso 1 1 calc R . .
C76 C 0.73842(16) 1.3208(3) 1.00560(11) 0.0714(9) Uani 1 1 d . . .
O1 O 0.9898(5) 1.2003(8) 1.0747(4) 0.269(5) Uani 1 1 d . . .
C3S C 0.9553(9) 1.2354(19) 1.0957(6) 0.48(3) Uani 1 1 d . . .
H3SA H 0.9408 1.2859 1.0744 0.574 Uiso 1 1 calc R . .
H3SB H 0.9729 1.2651 1.1251 0.574 Uiso 1 1 calc R . .
C2S C 1.0309(4) 1.2511(11) 1.0554(4) 0.245(8) Uani 1 1 d . . .
H2SA H 1.0581 1.2698 1.0812 0.294 Uiso 1 1 calc R . .
H2SB H 1.0183 1.3053 1.0360 0.294 Uiso 1 1 calc R . .
C4S C 0.9060(8) 1.1816(14) 1.1130(6) 0.402(18) Uani 1 1 d . . .
H4SA H 0.8871 1.2253 1.1295 0.602 Uiso 1 1 calc R . .
H4SB H 0.9178 1.1313 1.1349 0.602 Uiso 1 1 calc R . .
H4SC H 0.8845 1.1570 1.0847 0.602 Uiso 1 1 calc R . .
C1S C 1.0519(4) 1.1496(10) 1.0145(7) 0.321(10) Uani 1 1 d . . .
H1SA H 1.0791 1.1711 0.9982 0.482 Uiso 1 1 calc R . .
H1SB H 1.0235 1.1312 0.9905 0.482 Uiso 1 1 calc R . .
H1SC H 1.0634 1.0969 1.0349 0.482 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Cu1 N3 77.38(9) . .
N1 Cu1 P1 118.17(8) . .
N3 Cu1 P1 113.75(6) . .
N1 Cu1 P2 99.49(8) . .
N3 Cu1 P2 120.68(6) . .
P1 Cu1 P2 118.83(3) . .
N5 Cu2 N7 77.05(10) . .
N5 Cu2 P4 109.68(8) . .
N7 Cu2 P4 110.52(7) . .
N5 Cu2 P3 97.93(7) . .
N7 Cu2 P3 117.29(7) . .
P4 Cu2 P3 128.85(3) . .
C77 P3 C83 103.85(14) . .
C77 P3 C89 103.25(13) . .
C83 P3 C89 102.90(14) . .
C77 P3 Cu2 120.03(10) . .
C83 P3 Cu2 114.32(10) . .
C89 P3 Cu2 110.63(9) . .
C95 P4 C101 102.08(14) . .
C95 P4 C107 105.24(15) . .
C101 P4 C107 105.27(15) . .
C95 P4 Cu2 122.40(11) . .
C101 P4 Cu2 107.66(9) . .
C107 P4 Cu2 112.55(11) . .
C45 P1 C51 104.97(13) . .
C45 P1 C39 99.94(13) . .
C51 P1 C39 105.17(14) . .
C45 P1 Cu1 116.82(9) . .
C51 P1 Cu1 114.90(10) . .
C39 P1 Cu1 113.35(11) . .
C33 P2 C21 103.37(15) . .
C33 P2 C27 103.40(17) . .
C21 P2 C27 104.74(16) . .
C33 P2 Cu1 108.02(12) . .
C21 P2 Cu1 118.70(10) . .
C27 P2 Cu1 116.79(11) . .
F2 B1 F1 113.1(7) . .
F2 B1 F4 111.7(7) . .
F1 B1 F4 115.4(5) . .
F2 B1 F3 94.7(7) . .
F1 B1 F3 111.2(7) . .
F4 B1 F3 109.0(6) . .
F8 B2 F7 114.0(9) . .
F8 B2 F5 105.3(6) . .
F7 B2 F5 110.0(6) . .
F8 B2 F6 110.0(8) . .
F7 B2 F6 108.0(6) . .
F5 B2 F6 109.4(5) . .
C46 C45 C50 119.2(3) . .
C46 C45 P1 117.6(2) . .
C50 C45 P1 123.0(2) . .
C45 C50 C49 119.5(3) . .
C48 C49 C50 120.6(3) . .
C49 C48 C47 120.2(3) . .
C48 C47 C46 120.0(3) . .
C45 C46 C47 120.4(3) . .
C40 C39 C44 118.7(3) . .
C40 C39 P1 117.7(3) . .
C44 C39 P1 123.5(3) . .
C43 C44 C39 120.3(4) . .
C42 C43 C44 120.9(4) . .
C43 C42 C41 119.4(4) . .
C40 C41 C42 120.2(4) . .
C39 C40 C41 120.5(4) . .
C56 C51 C52 119.1(3) . .
C56 C51 P1 120.5(2) . .
C52 C51 P1 120.3(3) . .
C51 C56 C55 120.6(3) . .
C54 C55 C56 120.4(4) . .
C55 C54 C53 119.6(3) . .
C52 C53 C54 120.6(4) . .
C53 C52 C51 119.6(4) . .
C38 C33 C34 118.5(4) . .
C38 C33 P2 117.8(3) . .
C34 C33 P2 123.7(4) . .
C33 C34 C35 120.3(6) . .
C36 C35 C34 120.8(6) . .
C35 C36 C37 119.8(5) . .
C36 C37 C38 119.8(6) . .
C33 C38 C37 120.8(5) . .
C22 C21 C26 119.5(3) . .
C22 C21 P2 117.8(2) . .
C26 C21 P2 122.7(3) . .
C21 C22 C23 120.8(3) . .
C22 C23 C24 119.8(4) . .
C25 C24 C23 119.9(4) . .
C24 C25 C26 120.2(4) . .
C25 C26 C21 119.8(4) . .
C32 C27 C28 119.1(4) . .
C32 C27 P2 118.4(3) . .
C28 C27 P2 122.5(3) . .
C27 C32 C31 121.7(4) . .
C32 C31 C30 118.6(5) . .
C29 C30 C31 120.7(5) . .
C30 C29 C28 120.7(5) . .
C27 C28 C29 119.1(5) . .
C4 N3 C8 116.5(2) . .
C4 N3 Cu1 113.33(19) . .
C8 N3 Cu1 128.36(18) . .
N3 C4 C5 124.3(3) . .
N3 C4 N2 115.2(2) . .
C5 C4 N2 120.5(3) . .
C6 C5 C4 117.2(3) . .
C7 C6 C5 120.9(3) . .
C6 C7 C8 117.8(4) . .
N3 C8 C7 123.4(3) . .
N3 C8 N4 117.0(2) . .
C7 C8 N4 119.6(3) . .
C3 N2 N1 111.5(3) . .
C3 N2 C4 129.2(3) . .
N1 N2 C4 119.3(2) . .
C1 N1 N2 104.8(3) . .
C1 N1 Cu1 140.2(3) . .
N2 N1 Cu1 111.99(18) . .
N1 C1 C2 111.2(4) . .
C3 C2 C1 105.8(3) . .
C2 C3 N2 106.7(3) . .
C9 N4 C20 108.5(3) . .
C9 N4 C8 125.2(3) . .
C20 N4 C8 123.9(3) . .
C10 C9 N4 129.2(4) . .
C10 C9 C14 123.0(4) . .
N4 C9 C14 107.9(4) . .
C9 C10 C11 115.8(5) . .
C12 C11 C10 122.0(6) . .
C13 C12 C11 122.2(5) . .
C12 C13 C14 118.2(5) . .
C13 C14 C9 118.9(5) . .
C13 C14 C15 133.5(5) . .
C9 C14 C15 107.5(3) . .
C20 C15 C16 119.4(5) . .
C20 C15 C14 106.9(3) . .
C16 C15 C14 133.6(4) . .
C17 C16 C15 118.0(5) . .
C16 C17 C18 122.3(5) . .
C17 C18 C19 121.4(6) . .
C18 C19 C20 116.7(5) . .
C19 C20 C15 122.2(4) . .
C19 C20 N4 128.5(3) . .
C15 C20 N4 109.1(4) . .
C82 C77 C78 119.3(3) . .
C82 C77 P3 123.3(2) . .
C78 C77 P3 117.4(2) . .
C77 C82 C81 119.9(4) . .
C80 C81 C82 120.4(4) . .
C79 C80 C81 119.9(4) . .
C80 C79 C78 120.4(4) . .
C77 C78 C79 120.1(4) . .
C94 C89 C90 119.3(3) . .
C94 C89 P3 117.4(2) . .
C90 C89 P3 123.3(3) . .
C93 C94 C89 120.6(4) . .
C94 C93 C92 119.3(4) . .
C91 C92 C93 120.1(3) . .
C92 C91 C90 120.6(4) . .
C91 C90 C89 120.1(4) . .
C84 C83 C88 119.5(3) . .
C84 C83 P3 122.2(3) . .
C88 C83 P3 118.3(3) . .
C83 C84 C85 119.1(4) . .
C86 C85 C84 120.4(5) . .
C87 C86 C85 120.6(4) . .
C86 C87 C88 118.9(4) . .
C87 C88 C83 121.5(4) . .
C96 C95 C100 119.0(3) . .
C96 C95 P4 118.2(2) . .
C100 C95 P4 122.8(3) . .
C95 C96 C97 120.5(4) . .
C98 C97 C96 120.0(4) . .
C97 C98 C99 120.6(4) . .
C98 C99 C100 120.2(4) . .
C95 C100 C99 119.7(4) . .
C106 C101 C102 119.5(3) . .
C106 C101 P4 122.8(3) . .
C102 C101 P4 117.3(3) . .
C103 C102 C101 119.8(5) . .
C104 C103 C102 120.2(5) . .
C103 C104 C105 121.0(4) . .
C104 C105 C106 120.1(5) . .
C101 C106 C105 119.4(5) . .
C108 C107 C112 118.4(3) . .
C108 C107 P4 117.3(2) . .
C112 C107 P4 124.1(3) . .
C107 C108 C109 121.0(3) . .
C110 C109 C108 119.8(4) . .
C109 C110 C111 120.1(4) . .
C110 C111 C112 120.9(4) . .
C111 C112 C107 119.7(4) . .
C60 N7 C64 117.2(3) . .
C60 N7 Cu2 113.5(2) . .
C64 N7 Cu2 128.0(2) . .
N7 C60 C61 124.1(3) . .
N7 C60 N6 115.6(3) . .
C61 C60 N6 120.2(3) . .
C62 C61 C60 117.5(4) . .
C61 C62 C63 119.9(4) . .
C64 C63 C62 118.9(4) . .
N7 C64 C63 122.4(3) . .
N7 C64 N8 117.7(3) . .
C63 C64 N8 119.9(3) . .
N5 N6 C59 110.8(3) . .
N5 N6 C60 119.2(2) . .
C59 N6 C60 129.9(3) . .
C57 N5 N6 105.1(3) . .
C57 N5 Cu2 139.4(2) . .
N6 N5 Cu2 111.50(18) . .
N5 C57 C58 111.3(4) . .
C59 C58 C57 105.4(3) . .
C58 C59 N6 107.4(3) . .
C76 N8 C65 108.4(3) . .
C76 N8 C64 126.1(3) . .
C65 N8 C64 124.8(3) . .
C66 C65 N8 128.9(4) . .
C66 C65 C70 122.8(4) . .
N8 C65 C70 108.2(4) . .
C67 C66 C65 116.4(5) . .
C66 C67 C68 121.7(6) . .
C69 C68 C67 121.4(5) . .
C68 C69 C70 118.7(5) . .
C69 C70 C65 118.9(5) . .
C69 C70 C71 134.2(4) . .
C65 C70 C71 106.9(3) . .
C76 C71 C72 118.5(5) . .
C76 C71 C70 107.7(4) . .
C72 C71 C70 133.8(4) . .
C73 C72 C71 119.2(5) . .
C72 C73 C74 121.8(5) . .
C75 C74 C73 120.6(6) . .
C74 C75 C76 117.3(5) . .
C75 C76 C71 122.5(4) . .
C75 C76 N8 128.7(4) . .
C71 C76 N8 108.7(4) . .
C3S O1 C2S 127(2) . .
O1 C3S C4S 128(2) . .
O1 C2S C1S 97.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.116(2) .
Cu1 N3 2.168(2) .
Cu1 P1 2.2655(8) .
Cu1 P2 2.2781(8) .
Cu2 N5 2.126(2) .
Cu2 N7 2.169(2) .
Cu2 P4 2.2633(8) .
Cu2 P3 2.2697(8) .
P3 C77 1.821(3) .
P3 C83 1.827(3) .
P3 C89 1.829(3) .
P4 C95 1.824(3) .
P4 C101 1.830(3) .
P4 C107 1.830(3) .
P1 C45 1.832(3) .
P1 C51 1.835(3) .
P1 C39 1.835(3) .
P2 C33 1.824(3) .
P2 C21 1.826(3) .
P2 C27 1.831(4) .
B1 F2 1.264(9) .
B1 F1 1.293(8) .
B1 F4 1.340(6) .
B1 F3 1.369(9) .
B2 F8 1.176(8) .
B2 F7 1.250(8) .
B2 F5 1.339(6) .
B2 F6 1.356(7) .
C45 C46 1.385(4) .
C45 C50 1.393(4) .
C50 C49 1.395(5) .
C49 C48 1.365(6) .
C48 C47 1.374(5) .
C47 C46 1.389(5) .
C39 C40 1.380(5) .
C39 C44 1.388(5) .
C44 C43 1.382(5) .
C43 C42 1.359(7) .
C42 C41 1.385(7) .
C41 C40 1.382(6) .
C51 C56 1.381(5) .
C51 C52 1.396(5) .
C56 C55 1.385(5) .
C55 C54 1.364(6) .
C54 C53 1.387(7) .
C53 C52 1.384(6) .
C33 C38 1.378(6) .
C33 C34 1.378(6) .
C34 C35 1.385(7) .
C35 C36 1.356(10) .
C36 C37 1.369(10) .
C37 C38 1.390(6) .
C21 C22 1.375(5) .
C21 C26 1.390(4) .
C22 C23 1.378(5) .
C23 C24 1.384(6) .
C24 C25 1.380(6) .
C25 C26 1.386(5) .
C27 C32 1.375(5) .
C27 C28 1.380(5) .
C32 C31 1.376(6) .
C31 C30 1.377(8) .
C30 C29 1.355(9) .
C29 C28 1.395(7) .
N3 C4 1.338(4) .
N3 C8 1.347(4) .
C4 C5 1.387(4) .
C4 N2 1.407(4) .
C5 C6 1.371(6) .
C6 C7 1.369(6) .
C7 C8 1.390(4) .
C8 N4 1.404(4) .
N2 C3 1.357(4) .
N2 N1 1.364(4) .
N1 C1 1.322(4) .
C1 C2 1.401(6) .
C2 C3 1.355(6) .
N4 C9 1.398(4) .
N4 C20 1.400(4) .
C9 C10 1.373(6) .
C9 C14 1.411(5) .
C10 C11 1.401(6) .
C11 C12 1.373(9) .
C12 C13 1.356(9) .
C13 C14 1.403(6) .
C14 C15 1.442(7) .
C15 C20 1.393(5) .
C15 C16 1.406(7) .
C16 C17 1.352(10) .
C17 C18 1.380(9) .
C18 C19 1.383(6) .
C19 C20 1.386(6) .
C77 C82 1.383(4) .
C77 C78 1.383(5) .
C82 C81 1.386(5) .
C81 C80 1.377(6) .
C80 C79 1.360(7) .
C79 C78 1.390(5) .
C89 C94 1.387(5) .
C89 C90 1.388(4) .
C94 C93 1.384(5) .
C93 C92 1.390(7) .
C92 C91 1.374(7) .
C91 C90 1.375(5) .
C83 C84 1.378(5) .
C83 C88 1.388(5) .
C84 C85 1.396(6) .
C85 C86 1.380(8) .
C86 C87 1.370(8) .
C87 C88 1.375(6) .
C95 C96 1.377(5) .
C95 C100 1.394(5) .
C96 C97 1.399(5) .
C97 C98 1.361(7) .
C98 C99 1.366(7) .
C99 C100 1.398(6) .
C101 C106 1.371(5) .
C101 C102 1.400(5) .
C102 C103 1.387(5) .
C103 C104 1.352(8) .
C104 C105 1.362(8) .
C105 C106 1.407(6) .
C107 C108 1.387(5) .
C107 C112 1.398(5) .
C108 C109 1.390(5) .
C109 C110 1.369(6) .
C110 C111 1.369(7) .
C111 C112 1.387(6) .
N7 C60 1.341(4) .
N7 C64 1.343(4) .
C60 C61 1.380(5) .
C60 N6 1.402(4) .
C61 C62 1.368(7) .
C62 C63 1.380(7) .
C63 C64 1.376(5) .
C64 N8 1.409(4) .
N6 N5 1.357(4) .
N6 C59 1.360(4) .
N5 C57 1.332(4) .
C57 C58 1.390(6) .
C58 C59 1.358(6) .
N8 C76 1.397(5) .
N8 C65 1.400(5) .
C65 C66 1.389(6) .
C65 C70 1.413(5) .
C66 C67 1.384(7) .
C67 C68 1.390(9) .
C68 C69 1.380(8) .
C69 C70 1.387(6) .
C70 C71 1.434(6) .
C71 C76 1.395(5) .
C71 C72 1.397(6) .
C72 C73 1.351(9) .
C73 C74 1.400(9) .
C74 C75 1.371(7) .
C75 C76 1.389(6) .
O1 C3S 1.266(18) .
O1 C2S 1.480(13) .
C3S C4S 1.65(4) .
C2S C1S 1.97(2) .
