#------------------------------------------------------------------------------
#$Date: 2023-05-19 02:08:42 +0300 (Fri, 19 May 2023) $
#$Revision: 283881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713093.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_7713093
loop_
_publ_author_name
'Zhao, You-Hui'
'Li, Hai-Yan'
'Young, David James'
'Cao, Xiangqian'
'Zhu, Da-Liang'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
_publ_section_title
;
 Heteroleptic copper(I) complexes [Cu(dmp)(N^P)]BF4 for photoinduced
 atom-transfer radical addition reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00321C
_journal_year                    2023
_chemical_formula_sum            'C39 H35.5 B Cu F4 N5.5 P'
_chemical_formula_weight         762.55
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-16 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.412(4)
_cell_angle_beta                 108.062(4)
_cell_angle_gamma                100.700(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8101(14)
_cell_length_b                   12.1918(17)
_cell_length_c                   16.312(2)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.42
_cell_volume                     1960.0(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.423
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6860
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9008
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0683
_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)+(0.1200P)²+1.7923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5635
_reflns_number_total             9008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00321c2.cif
_cod_data_source_block           b220406a_0m_a
_cod_original_cell_volume        1960.0(5)
_cod_original_formula_sum        'C39 H35.50 B Cu F4 N5.50 P'
_cod_database_code               7713093
_shelx_shelxl_version_number     2018/3
_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   0.804
_shelx_estimated_absorpt_t_max   0.881
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 0.67593(5) 0.69765(4) 0.26363(3) 0.04479(19) Uani 1 1 d . . . . .
P1 P 0.79211(10) 0.59924(8) 0.34653(6) 0.0388(2) Uani 1 1 d . . . . .
B1 B 0.7789(8) 0.8642(6) 0.7791(5) 0.0750(17) Uani 1 1 d . . . . .
F1 F 0.7368(8) 0.7545(7) 0.7919(5) 0.089(2) Uiso 0.5 1 d . . P A 1
F2 F 0.8942(10) 0.8907(8) 0.8555(6) 0.118(3) Uiso 0.5 1 d . . P A 1
F3 F 0.8110(12) 0.8214(10) 0.7094(8) 0.129(4) Uiso 0.5 1 d . . P A 1
F4 F 0.728(3) 0.946(2) 0.7903(19) 0.301(11) Uiso 0.5 1 d . . P A 1
F1A F 0.6822(11) 0.7823(9) 0.7824(7) 0.124(3) Uiso 0.5 1 d . . P A 2
F2A F 0.8409(10) 0.9427(8) 0.8540(6) 0.112(3) Uiso 0.5 1 d . . P A 2
F3A F 0.8649(11) 0.8618(9) 0.7319(7) 0.111(3) Uiso 0.5 1 d . . P A 2
F4A F 0.6878(12) 0.9098(10) 0.7183(9) 0.151(4) Uiso 0.5 1 d . . P A 2
N1 N 0.6802(4) 0.8155(3) 0.3717(2) 0.0522(9) Uani 1 1 d . . . . .
N2 N 0.7624(4) 0.8190(3) 0.4555(2) 0.0517(9) Uani 1 1 d . . . . .
N3 N 0.7250(3) 0.7666(3) 0.1665(2) 0.0426(7) Uani 1 1 d . . . . .
N4 N 0.4946(3) 0.6306(3) 0.1613(2) 0.0423(7) Uani 1 1 d . . . . .
N5 N 0.089(2) 0.7056(19) 0.1229(14) 0.167(7) Uiso 0.5 1 d . . P B 1
C37 C 0.1226(19) 0.7501(17) 0.0790(15) 0.111(5) Uiso 0.5 1 d . . P B 1
C38 C 0.120(2) 0.8343(19) 0.0015(14) 0.136(7) Uiso 0.5 1 d . . P B 1
N6 N 0.4540(9) 0.9717(8) 0.9748(6) 0.082(3) Uiso 0.5 1 d D . P C 1
C39 C 0.4585(16) 0.9765(15) 0.9054(9) 0.121(5) Uiso 0.5 1 d D . P C 1
C40 C 0.340(2) 0.914(2) 0.8303(13) 0.173(8) Uiso 0.5 1 d D . P C 1
N5A N 0.0291(15) 0.6639(13) 0.0617(11) 0.124(4) Uiso 0.5 1 d . . P D 2
C37A C 0.081(2) 0.7329(18) 0.0359(14) 0.117(6) Uiso 0.5 1 d . . P D 2
C38A C 0.185(2) 0.8259(18) 0.0345(14) 0.131(6) Uiso 0.5 1 d . . P D 2
C1 C 0.4653(7) 0.8642(6) 0.3043(4) 0.0936(19) Uani 1 1 d . . . . .
H1A H 0.484707 0.843168 0.251433 0.140 Uiso 1 1 calc R U . . .
H1B H 0.456818 0.941699 0.311169 0.140 Uiso 1 1 calc R U . . .
H1C H 0.382748 0.814214 0.300304 0.140 Uiso 1 1 calc R U . . .
C2 C 0.5758(5) 0.8541(4) 0.3816(3) 0.0648(13) Uani 1 1 d . . . . .
C3 C 0.5923(7) 0.8806(5) 0.4704(4) 0.0774(16) Uani 1 1 d . . . . .
H3 H 0.533753 0.908648 0.494453 0.093 Uiso 1 1 calc R U . . .
C4 C 0.7076(7) 0.8586(4) 0.5151(3) 0.0713(15) Uani 1 1 d . . . . .
H4 H 0.744181 0.868463 0.576128 0.086 Uiso 1 1 calc R U . . .
C5 C 0.8956(5) 0.8047(3) 0.4757(3) 0.0494(10) Uani 1 1 d . . . . .
C6 C 0.9967(6) 0.8872(4) 0.5416(3) 0.0697(15) Uani 1 1 d . . . . .
H6 H 0.975594 0.948840 0.570497 0.084 Uiso 1 1 calc R U . . .
C7 C 1.1273(6) 0.8799(5) 0.5652(4) 0.0804(17) Uani 1 1 d . . . . .
H7 H 1.193991 0.935351 0.610391 0.096 Uiso 1 1 calc R U . . .
C8 C 1.1595(5) 0.7903(5) 0.5217(4) 0.0750(15) Uani 1 1 d . . . . .
H8 H 1.248656 0.786417 0.536371 0.090 Uiso 1 1 calc R U . . .
C9 C 1.0603(4) 0.7061(4) 0.4565(3) 0.0553(11) Uani 1 1 d . . . . .
H9 H 1.083277 0.645287 0.428158 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9248(4) 0.7105(3) 0.4322(2) 0.0442(9) Uani 1 1 d . . . . .
C11 C 0.7165(4) 0.5163(3) 0.4108(3) 0.0429(9) Uani 1 1 d . . . . .
C12 C 0.6094(4) 0.4219(4) 0.3667(3) 0.0578(11) Uani 1 1 d . . . . .
H12 H 0.578968 0.400959 0.305297 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5480(5) 0.3589(5) 0.4134(4) 0.0729(15) Uani 1 1 d . . . . .
H13 H 0.477244 0.295098 0.383522 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5912(6) 0.3905(5) 0.5035(4) 0.0783(16) Uani 1 1 d . . . . .
H14 H 0.548306 0.349048 0.534721 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6967(5) 0.4823(5) 0.5476(3) 0.0687(13) Uani 1 1 d . . . . .
H15 H 0.726587 0.502446 0.608973 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7591(4) 0.5452(4) 0.5021(3) 0.0523(10) Uani 1 1 d . . . . .
H16 H 0.830897 0.607950 0.532876 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8812(4) 0.5067(3) 0.3021(2) 0.0440(9) Uani 1 1 d . . . . .
C18 C 0.9313(4) 0.5399(4) 0.2386(3) 0.0549(11) Uani 1 1 d . . . . .
H18 H 0.920707 0.608003 0.221406 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9973(5) 0.4719(5) 0.2005(3) 0.0668(14) Uani 1 1 d . . . . .
H19 H 1.031675 0.494911 0.158413 0.080 Uiso 1 1 calc R U . . .
C20 C 1.0116(5) 0.3721(5) 0.2247(4) 0.0733(15) Uani 1 1 d . . . . .
H20 H 1.055466 0.326367 0.198952 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9613(6) 0.3384(5) 0.2870(4) 0.0727(14) Uani 1 1 d . . . . .
H21 H 0.970867 0.269501 0.303052 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8974(5) 0.4050(4) 0.3258(3) 0.0567(11) Uani 1 1 d . . . . .
H22 H 0.864641 0.381579 0.368483 0.068 Uiso 1 1 calc R U . . .
C23 C 0.9442(6) 0.8862(5) 0.2593(3) 0.0787(16) Uani 1 1 d . . . . .
H23A H 0.903499 0.899299 0.303273 0.118 Uiso 1 1 calc R U . . .
H23B H 0.999293 0.957184 0.258356 0.118 Uiso 1 1 calc R U . . .
H23C H 0.998639 0.832952 0.273234 0.118 Uiso 1 1 calc R U . . .
C24 C 0.8373(4) 0.8384(4) 0.1709(3) 0.0501(10) Uani 1 1 d . . . . .
C25 C 0.8557(5) 0.8692(4) 0.0953(3) 0.0628(12) Uani 1 1 d . . . . .
H25 H 0.933791 0.921068 0.100146 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7583(6) 0.8229(4) 0.0145(3) 0.0643(13) Uani 1 1 d . . . . .
H26 H 0.771095 0.841596 -0.036057 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6397(5) 0.7474(4) 0.0078(3) 0.0502(10) Uani 1 1 d . . . . .
C28 C 0.5340(6) 0.6940(5) -0.0740(3) 0.0630(13) Uani 1 1 d . . . . .
H28 H 0.543204 0.709050 -0.126351 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4215(5) 0.6224(5) -0.0769(3) 0.0651(13) Uani 1 1 d . . . . .
H29 H 0.354955 0.587831 -0.131344 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4020(4) 0.5982(4) 0.0019(3) 0.0532(11) Uani 1 1 d . . . . .
C31 C 0.2865(5) 0.5249(4) 0.0037(3) 0.0627(12) Uani 1 1 d . . . . .
H31 H 0.216819 0.488077 -0.048791 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2766(5) 0.5080(4) 0.0813(3) 0.0622(12) Uani 1 1 d . . . . .
H32 H 0.199878 0.459608 0.082223 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3814(4) 0.5629(4) 0.1607(3) 0.0506(10) Uani 1 1 d . . . . .
C34 C 0.3687(5) 0.5478(5) 0.2469(3) 0.0669(13) Uani 1 1 d . . . . .
H34A H 0.446890 0.594321 0.294217 0.100 Uiso 1 1 calc R U . . .
H34B H 0.360666 0.468891 0.250155 0.100 Uiso 1 1 calc R U . . .
H34C H 0.290371 0.570263 0.251899 0.100 Uiso 1 1 calc R U . . .
C35 C 0.5058(4) 0.6487(3) 0.0837(2) 0.0417(9) Uani 1 1 d . . . . .
C36 C 0.6264(4) 0.7222(3) 0.0857(2) 0.0405(8) 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'
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'
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
N3 Cu1 N4 81.48(13) . . ?
N3 Cu1 N1 115.67(13) . . ?
N4 Cu1 N1 117.92(14) . . ?
N3 Cu1 P1 125.24(10) . . ?
N4 Cu1 P1 125.60(9) . . ?
N1 Cu1 P1 93.58(10) . . ?
C17 P1 C11 104.43(19) . . ?
C17 P1 C10 104.33(19) . . ?
C11 P1 C10 102.46(17) . . ?
C17 P1 Cu1 120.53(13) . . ?
C11 P1 Cu1 119.57(13) . . ?
C10 P1 Cu1 102.96(13) . . ?
F1A B1 F2A 114.3(8) . . ?
F4 B1 F3 129.6(16) . . ?
F1A B1 F3A 130.7(8) . . ?
F2A B1 F3A 108.6(8) . . ?
F4 B1 F1 126.4(14) . . ?
F3 B1 F1 91.4(7) . . ?
F4 B1 F2 102.6(15) . . ?
F3 B1 F2 108.4(9) . . ?
F1 B1 F2 92.1(7) . . ?
F1A B1 F4A 93.3(8) . . ?
F2A B1 F4A 109.0(8) . . ?
F3A B1 F4A 94.7(8) . . ?
C2 N1 N2 105.5(4) . . ?
C2 N1 Cu1 126.3(3) . . ?
N2 N1 Cu1 121.0(3) . . ?
C4 N2 N1 109.7(4) . . ?
C4 N2 C5 125.9(4) . . ?
N1 N2 C5 123.3(3) . . ?
C24 N3 C36 118.6(3) . . ?
C24 N3 Cu1 130.2(3) . . ?
C36 N3 Cu1 111.1(3) . . ?
C33 N4 C35 119.1(3) . . ?
C33 N4 Cu1 129.5(3) . . ?
C35 N4 Cu1 110.7(3) . . ?
N5 C37 C38 159(2) . . ?
N6 N6 C39 109.0(16) 2_677 . ?
N6 N6 C39 36.5(8) 2_677 2_677 ?
C39 N6 C39 145.5(9) . 2_677 ?
N6 C39 C40 116.4(17) . . ?
N6 C39 N6 34.5(9) . 2_677 ?
C40 C39 N6 150.7(15) . 2_677 ?
N5A C37A C38A 159(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.7(5) . . ?
N1 C2 C1 121.3(5) . . ?
C3 C2 C1 129.0(5) . . ?
C4 C3 C2 107.2(5) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C4 N2 107.8(5) . . ?
C3 C4 H4 126.1 . . ?
N2 C4 H4 126.1 . . ?
C6 C5 C10 120.4(5) . . ?
C6 C5 N2 117.4(4) . . ?
C10 C5 N2 122.2(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 121.2(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 117.3(4) . . ?
C5 C10 P1 121.0(3) . . ?
C9 C10 P1 121.7(3) . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 P1 122.6(3) . . ?
C12 C11 P1 119.0(3) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.7(4) . . ?
C22 C17 P1 123.9(3) . . ?
C18 C17 P1 117.4(3) . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 121.6(4) . . ?
N3 C24 C23 118.1(4) . . ?
C25 C24 C23 120.3(4) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C36 C27 C26 117.5(4) . . ?
C36 C27 C28 118.9(4) . . ?
C26 C27 C28 123.6(4) . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C35 117.1(4) . . ?
C31 C30 C29 124.3(4) . . ?
C35 C30 C29 118.6(4) . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N4 C33 C32 121.2(4) . . ?
N4 C33 C34 118.4(4) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C30 122.1(4) . . ?
N4 C35 C36 118.3(3) . . ?
C30 C35 C36 119.5(4) . . ?
N3 C36 C27 122.6(4) . . ?
N3 C36 C35 117.2(3) . . ?
C27 C36 C35 120.2(4) . . ?
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 N3 2.060(3) . ?
Cu1 N4 2.067(3) . ?
Cu1 N1 2.088(3) . ?
Cu1 P1 2.1970(11) . ?
P1 C17 1.823(4) . ?
P1 C11 1.824(4) . ?
P1 C10 1.825(4) . ?
B1 F4 1.24(3) . ?
B1 F1A 1.325(11) . ?
B1 F2A 1.330(11) . ?
B1 F3 1.351(12) . ?
B1 F3A 1.381(12) . ?
B1 F1 1.398(10) . ?
B1 F2 1.408(12) . ?
B1 F4A 1.422(14) . ?
N1 C2 1.345(6) . ?
N1 N2 1.369(5) . ?
N2 C4 1.361(6) . ?
N2 C5 1.424(6) . ?
N3 C24 1.334(5) . ?
N3 C36 1.369(5) . ?
N4 C33 1.340(5) . ?
N4 C35 1.353(5) . ?
N5 C37 1.06(2) . ?
C37 C38 1.74(3) . ?
N6 N6 1.102(17) 2_677 ?
N6 C39 1.157(9) . ?
N6 C39 1.84(2) 2_677 ?
C39 C40 1.458(10) . ?
N5A C37A 1.13(2) . ?
C37A C38A 1.45(3) . ?
C1 C2 1.482(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.385(7) . ?
C3 C4 1.333(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 C10 1.399(6) . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(6) . ?
C9 H9 0.9300 . ?
C11 C16 1.383(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.377(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.387(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.492(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.399(6) . ?
C25 C26 1.366(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(7) . ?
C26 H26 0.9300 . ?
C27 C36 1.395(5) . ?
C27 C28 1.426(6) . ?
C28 C29 1.342(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.428(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.406(7) . ?
C30 C35 1.413(5) . ?
C31 C32 1.344(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.488(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.426(6) . ?
