#------------------------------------------------------------------------------
#$Date: 2021-11-03 01:03:18 +0100 (Wed 03 de Nov de 2021) $
#$Revision: 270220 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/86/7708683.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_7708683
loop_
_publ_author_name
'Meyer, Marco'
'Mardegan, Lorenzo'
'Tordera, Daniel'
'Prescimone, Alessandro'
'Sessolo, Michele'
'Bolink, Henk J.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 A counterion study of a series of [Cu(PP)(NN)][A] compounds with
 bis(phosphane) and 6-methyl and 6,6'-dimethyl-substituted 2,2'-bipyridine
 ligands for light-emitting electrochemical cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03239A
_journal_year                    2021
_chemical_formula_moiety
'C50 H42 Cu N2 O P2, B F4, 1[C1H2Cl2], 1[C4H10O1]'
_chemical_formula_sum            'C55 H54 B Cl2 Cu F4 N2 O2 P2'
_chemical_formula_weight         1058.19
_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     iterative
_audit_creation_date             2020-02-17
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.7369(15)
_cell_angle_beta                 93.2992(17)
_cell_angle_gamma                110.6852(16)
_cell_formula_units_Z            2
_cell_length_a                   10.8320(5)
_cell_length_b                   14.9163(6)
_cell_length_c                   18.2441(8)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.337
_cell_measurement_theta_min      3.429
_cell_volume                     2542.8(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33057
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.256
_diffrn_reflns_theta_min         2.626
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.8576.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0610
_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)+(0.1031P)²+4.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8707
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03239a2.cif
_cod_data_source_block           mem041_150k_0m
_cod_original_cell_volume        2542.84(19)
_cod_database_code               7708683
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F3-F4
 with sigma of 0.01
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.005
 F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.01
 B1-F5 \\sim B1-F6 \\sim B1-F7 \\sim B1-F8
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F4) = Uanis(F5) = Uanis(F6) =
Uanis(F7) = Uanis(F8)
4. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C40(H40), C34(H34), C27(H27), C46(H46), C41(H41), C50(H50),
 C36(H36), C19(H19), C11(H11), C35(H35), C44(H44), C42(H42), C26(H26), C49(H49),
  C43(H43), C13(H13), C47(H47), C48(H48), C23(H23), C20(H20), C16(H16),
 C14(H14), C17(H17), C8(H8), C5(H5), C22(H22), C21(H21), C3(H3), C15(H15),
 C10(H10), C9(H9), C4(H4)
5.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C1(H1A,H1B,H1C), C37(H37A,H37B,H37C)
;
_olex2_date_sample_data_collection 2020-02-15
_olex2_date_sample_submission    2020-01-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM041_150K
_olex2_submission_special_instructions 'No special instructions were received'
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 0.16861(4) 0.66194(3) 0.33426(2) 0.02725(14) Uani 1 1 d . . . . .
P1 P 0.10183(7) 0.60609(5) 0.20100(4) 0.02709(17) Uani 1 1 d . . . . .
P2 P 0.00617(7) 0.68215(5) 0.40203(4) 0.02659(17) Uani 1 1 d . . . . .
O1 O -0.1439(2) 0.51855(14) 0.25028(11) 0.0296(4) Uani 1 1 d . . . . .
F1 F 0.4563(6) 0.1348(6) 0.3480(5) 0.1042(10) Uani 0.5 1 d D U P A 1
N2 N 0.3502(3) 0.7861(2) 0.37585(15) 0.0374(6) Uani 1 1 d . . . . .
F2 F 0.2526(6) 0.0561(5) 0.3704(5) 0.1042(10) Uani 0.5 1 d D U P A 1
N1 N 0.2848(3) 0.5908(2) 0.36508(15) 0.0361(6) Uani 1 1 d . . . . .
C25 C -0.0004(4) 0.3945(2) 0.09126(18) 0.0366(7) Uani 1 1 d . . . . .
H25 H 0.074547 0.412142 0.066555 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0185(3) 0.6753(2) 0.16566(17) 0.0293(6) Uani 1 1 d . . . . .
C45 C -0.0722(3) 0.7585(2) 0.37268(17) 0.0291(6) Uani 1 1 d . . . . .
C31 C -0.2867(3) 0.3887(2) 0.29267(19) 0.0338(7) Uani 1 1 d . . . . .
C24 C -0.0179(3) 0.4713(2) 0.15425(16) 0.0296(6) Uani 1 1 d . . . . .
C12 C 0.2358(3) 0.6077(2) 0.14412(17) 0.0312(6) Uani 1 1 d . . . . .
C40 C -0.0360(3) 0.7787(2) 0.55520(18) 0.0322(6) Uani 1 1 d . . . . .
H40 H -0.124650 0.762198 0.529706 0.039 Uiso 1 1 calc R . . . .
C32 C -0.1903(3) 0.4874(2) 0.31133(17) 0.0297(6) Uani 1 1 d . . . . .
C29 C -0.1298(3) 0.4410(2) 0.18727(16) 0.0298(6) Uani 1 1 d . . . . .
C34 C -0.1721(3) 0.5281(2) 0.45034(18) 0.0348(7) Uani 1 1 d . . . . .
H34 H -0.134208 0.574352 0.504084 0.042 Uiso 1 1 calc R . . . .
C39 C 0.0539(3) 0.7508(2) 0.51005(17) 0.0287(6) Uani 1 1 d . . . . .
C33 C -0.1320(3) 0.5602(2) 0.38861(17) 0.0298(6) Uani 1 1 d . . . . .
C27 C -0.2025(4) 0.2652(2) 0.10007(19) 0.0413(8) Uani 1 1 d . . . . .
H27 H -0.263627 0.194578 0.081606 0.050 Uiso 1 1 calc R . . . .
C46 C 0.0030(3) 0.8650(2) 0.4001(2) 0.0374(7) Uani 1 1 d . . . . .
H46 H 0.086860 0.894722 0.436047 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0034(3) 0.8306(2) 0.63725(18) 0.0348(7) Uani 1 1 d . . . . .
H41 H -0.058536 0.848284 0.668026 0.042 Uiso 1 1 calc R . . . .
C50 C -0.1948(3) 0.7167(2) 0.32067(19) 0.0349(7) Uani 1 1 d . . . . .
H50 H -0.248062 0.644386 0.302009 0.042 Uiso 1 1 calc R . . . .
C28 C -0.2256(3) 0.3393(2) 0.16224(18) 0.0344(7) Uani 1 1 d . . . . .
C36 C -0.3251(4) 0.3598(2) 0.3554(2) 0.0384(7) Uani 1 1 d . . . . .
H36 H -0.391181 0.292640 0.345046 0.046 Uiso 1 1 calc R . . . .
C19 C -0.0956(3) 0.6247(3) 0.10503(18) 0.0361(7) Uani 1 1 d . . . . .
H19 H -0.134931 0.550997 0.081520 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3769(4) 0.8832(2) 0.3776(2) 0.0395(7) Uani 1 1 d . . . . .
H11 H 0.304933 0.897984 0.359748 0.047 Uiso 1 1 calc R . . . .
C35 C -0.2668(4) 0.4292(2) 0.4331(2) 0.0396(7) Uani 1 1 d . . . . .
H35 H -0.292642 0.408092 0.475457 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1845(3) 0.7773(2) 0.54733(18) 0.0335(6) Uani 1 1 d . . . . .
H44 H 0.246470 0.759033 0.516901 0.040 Uiso 1 1 calc R . . . .
C42 C 0.1339(4) 0.8563(2) 0.67382(19) 0.0385(7) Uani 1 1 d . . . . .
H42 H 0.161207 0.891855 0.729869 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0934(4) 0.2920(2) 0.06494(19) 0.0414(8) Uani 1 1 d . . . . .
H26 H -0.081261 0.239975 0.022197 0.050 Uiso 1 1 calc R . . . .
C7 C 0.4501(4) 0.7653(3) 0.40102(19) 0.0392(7) Uani 1 1 d . . . . .
C49 C -0.2404(4) 0.7798(3) 0.2957(2) 0.0439(8) Uani 1 1 d . . . . .
H49 H -0.324090 0.750214 0.259602 0.053 Uiso 1 1 calc R . . . .
C6 C 0.4177(3) 0.6587(3) 0.39525(19) 0.0402(7) Uani 1 1 d . . . . .
C43 C 0.2244(4) 0.8308(3) 0.62959(19) 0.0392(7) Uani 1 1 d . . . . .
H43 H 0.313902 0.849717 0.655129 0.047 Uiso 1 1 calc R . . . .
C13 C 0.2421(3) 0.6362(3) 0.07869(19) 0.0368(7) Uani 1 1 d . . . . .
H13 H 0.174433 0.655911 0.062080 0.044 Uiso 1 1 calc R . . . .
C47 C -0.0426(4) 0.9279(3) 0.3757(2) 0.0447(8) Uani 1 1 d . . . . .
H47 H 0.009674 1.000442 0.394974 0.054 Uiso 1 1 calc R . . . .
C2 C 0.2468(4) 0.4917(3) 0.3550(2) 0.0435(8) Uani 1 1 d . . . . .
C48 C -0.1646(4) 0.8852(3) 0.3230(2) 0.0447(8) Uani 1 1 d . . . . .
H48 H -0.195872 0.928199 0.305728 0.054 Uiso 1 1 calc R . . . .
C23 C 0.0729(4) 0.7828(3) 0.1992(2) 0.0432(8) Uani 1 1 d . . . . .
H23 H 0.149420 0.818358 0.241468 0.052 Uiso 1 1 calc R . . . .
C38 C -0.4137(4) 0.2052(3) 0.1912(2) 0.0530(10) Uani 1 1 d . . . . .
H38A H -0.348101 0.181770 0.209054 0.080 Uiso 1 1 calc GR . . . .
H38B H -0.452071 0.164100 0.134469 0.080 Uiso 1 1 calc GR . . . .
H38C H -0.485882 0.196352 0.221479 0.080 Uiso 1 1 calc GR . . . .
C30 C -0.3439(4) 0.3196(2) 0.20435(19) 0.0381(7) Uani 1 1 d . . . . .
C20 C -0.1520(4) 0.6815(3) 0.0789(2) 0.0466(8) Uani 1 1 d . . . . .
H20 H -0.230813 0.646590 0.038259 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4390(4) 0.5788(4) 0.1252(2) 0.0551(10) Uani 1 1 d . . . . .
H16 H 0.506645 0.558673 0.141157 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3460(4) 0.6362(3) 0.0374(2) 0.0481(8) Uani 1 1 d . . . . .
H14 H 0.349615 0.656382 -0.006766 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3366(4) 0.5797(3) 0.1672(2) 0.0452(8) Uani 1 1 d . . . . .
H17 H 0.335191 0.560956 0.212132 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5824(4) 0.8429(3) 0.4316(2) 0.0527(9) Uani 1 1 d . . . . .
H8 H 0.652326 0.827976 0.451825 0.063 Uiso 1 1 calc R . . . .
C5 C 0.5133(4) 0.6231(4) 0.4148(3) 0.0581(10) Uani 1 1 d . . . . .
H5 H 0.604939 0.669189 0.436363 0.070 Uiso 1 1 calc R . . . .
C1 C 0.1025(5) 0.4246(3) 0.3240(2) 0.0538(10) Uani 1 1 d . . . . .
H1A H 0.049436 0.451573 0.360413 0.081 Uiso 1 1 calc GR . . . .
H1B H 0.086963 0.353945 0.319592 0.081 Uiso 1 1 calc GR . . . .
H1C H 0.075358 0.423643 0.271524 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.0178(5) 0.8388(3) 0.1722(3) 0.0561(10) Uani 1 1 d . . . . .
H22 H 0.057263 0.912419 0.195397 0.067 Uiso 1 1 calc R . . . .
C21 C -0.0943(5) 0.7885(3) 0.1117(2) 0.0544(10) Uani 1 1 d . . . . .
H21 H -0.131634 0.827221 0.092687 0.065 Uiso 1 1 calc R . . . .
C3 C 0.3405(5) 0.4530(4) 0.3727(2) 0.0574(10) Uani 1 1 d . . . . .
H3 H 0.312721 0.381779 0.364406 0.069 Uiso 1 1 calc R . . . .
C15 C 0.4438(4) 0.6067(3) 0.0609(2) 0.0518(9) Uani 1 1 d . . . . .
H15 H 0.514418 0.605680 0.032459 0.062 Uiso 1 1 calc R . . . .
C37 C -0.4464(4) 0.3554(3) 0.1728(2) 0.0502(9) Uani 1 1 d . . . . .
H37A H -0.522245 0.344181 0.200312 0.075 Uiso 1 1 calc GR . . . .
H37B H -0.479566 0.315298 0.115601 0.075 Uiso 1 1 calc GR . . . .
H37C H -0.402346 0.429304 0.182689 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.5047(4) 0.9607(3) 0.4043(2) 0.0497(9) Uani 1 1 d . . . . .
H10 H 0.521258 1.027462 0.403837 0.060 Uiso 1 1 calc R . . . .
C9 C 0.6081(4) 0.9390(3) 0.4316(3) 0.0580(11) Uani 1 1 d . . . . .
H9 H 0.697034 0.991119 0.450467 0.070 Uiso 1 1 calc R . . . .
C4 C 0.4709(5) 0.5190(4) 0.4018(3) 0.0634(11) Uani 1 1 d . . . . .
H4 H 0.535048 0.493306 0.413540 0.076 Uiso 1 1 calc R . . . .
F3 F 0.3328(6) 0.2256(4) 0.4016(4) 0.1042(10) Uani 0.5 1 d D U P A 1
B1 B 0.3317(3) 0.1345(2) 0.3504(2) 0.0515(10) Uani 1 1 d D . . . .
F4 F 0.2724(6) 0.1171(5) 0.2757(4) 0.1042(10) Uani 0.5 1 d D U P A 1
F5 F 0.4649(5) 0.1572(6) 0.3764(5) 0.1042(10) Uani 0.5 1 d D U P A 2
F6 F 0.3216(6) 0.2001(5) 0.3156(5) 0.1042(10) Uani 0.5 1 d D U P A 2
F7 F 0.2679(6) 0.1434(5) 0.4137(4) 0.1042(10) Uani 0.5 1 d D U P A 2
F8 F 0.2703(6) 0.0332(4) 0.2988(4) 0.1042(10) Uani 0.5 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
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
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
P2 Cu1 P1 113.33(3) . . ?
N2 Cu1 P1 111.77(8) . . ?
N2 Cu1 P2 114.84(8) . . ?
N2 Cu1 N1 81.13(12) . . ?
N1 Cu1 P1 112.66(7) . . ?
N1 Cu1 P2 119.19(7) . . ?
C18 P1 Cu1 116.88(10) . . ?
C18 P1 C12 103.33(14) . . ?
C24 P1 Cu1 114.05(9) . . ?
C24 P1 C18 103.13(14) . . ?
C24 P1 C12 102.25(14) . . ?
C12 P1 Cu1 115.33(10) . . ?
C45 P2 Cu1 112.19(10) . . ?
C39 P2 Cu1 118.22(10) . . ?
C39 P2 C45 101.88(13) . . ?
C33 P2 Cu1 113.99(10) . . ?
C33 P2 C45 105.72(14) . . ?
C33 P2 C39 103.37(13) . . ?
C29 O1 C32 113.9(2) . . ?
C11 N2 Cu1 126.9(2) . . ?
C7 N2 Cu1 114.1(2) . . ?
C7 N2 C11 119.0(3) . . ?
C6 N1 Cu1 111.6(2) . . ?
C2 N1 Cu1 127.9(3) . . ?
C2 N1 C6 120.3(3) . . ?
C26 C25 C24 119.7(3) . . ?
C19 C18 P1 122.7(2) . . ?
C23 C18 P1 118.7(2) . . ?
C23 C18 C19 118.6(3) . . ?
C46 C45 P2 116.6(2) . . ?
C50 C45 P2 124.5(2) . . ?
C50 C45 C46 118.6(3) . . ?
C32 C31 C36 117.4(3) . . ?
C32 C31 C30 117.6(3) . . ?
C36 C31 C30 124.9(3) . . ?
C25 C24 P1 124.9(2) . . ?
C29 C24 P1 117.4(2) . . ?
C29 C24 C25 117.5(3) . . ?
C13 C12 P1 123.1(2) . . ?
C17 C12 P1 118.7(2) . . ?
C17 C12 C13 118.2(3) . . ?
C41 C40 C39 120.4(3) . . ?
C31 C32 O1 119.6(3) . . ?
C31 C32 C33 124.3(3) . . ?
C33 C32 O1 116.1(2) . . ?
O1 C29 C28 119.2(3) . . ?
C24 C29 O1 116.3(2) . . ?
C24 C29 C28 124.5(3) . . ?
C35 C34 C33 119.9(3) . . ?
C40 C39 P2 121.8(2) . . ?
C44 C39 P2 118.5(2) . . ?
C44 C39 C40 119.7(3) . . ?
C32 C33 P2 118.1(2) . . ?
C32 C33 C34 116.7(3) . . ?
C34 C33 P2 124.7(2) . . ?
C26 C27 C28 121.5(3) . . ?
C47 C46 C45 120.9(3) . . ?
C42 C41 C40 119.4(3) . . ?
C45 C50 C49 120.5(3) . . ?
C29 C28 C27 115.9(3) . . ?
C29 C28 C30 117.8(3) . . ?
C27 C28 C30 126.4(3) . . ?
C35 C36 C31 119.9(3) . . ?
C20 C19 C18 120.1(3) . . ?
N2 C11 C10 122.3(3) . . ?
C34 C35 C36 121.7(3) . . ?
C39 C44 C43 119.8(3) . . ?
C43 C42 C41 120.7(3) . . ?
C27 C26 C25 120.9(3) . . ?
N2 C7 C6 117.1(3) . . ?
N2 C7 C8 121.1(3) . . ?
C8 C7 C6 121.8(3) . . ?
C48 C49 C50 120.3(3) . . ?
N1 C6 C7 116.1(3) . . ?
N1 C6 C5 119.9(4) . . ?
C5 C6 C7 123.9(4) . . ?
C42 C43 C44 120.0(3) . . ?
C14 C13 C12 120.9(3) . . ?
C46 C47 C48 120.0(3) . . ?
N1 C2 C1 117.0(3) . . ?
N1 C2 C3 121.2(4) . . ?
C3 C2 C1 121.8(4) . . ?
C49 C48 C47 119.6(3) . . ?
C22 C23 C18 121.0(3) . . ?
C31 C30 C37 108.2(3) . . ?
C28 C30 C31 106.3(3) . . ?
C28 C30 C38 112.0(3) . . ?
C28 C30 C37 108.9(3) . . ?
C38 C30 C31 112.0(3) . . ?
C38 C30 C37 109.4(3) . . ?
C21 C20 C19 120.4(3) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C14 C13 119.8(3) . . ?
C16 C17 C12 120.4(3) . . ?
C9 C8 C7 119.2(4) . . ?
C4 C5 C6 118.2(4) . . ?
C23 C22 C21 120.3(4) . . ?
C20 C21 C22 119.6(3) . . ?
C4 C3 C2 118.7(4) . . ?
C16 C15 C14 119.9(3) . . ?
C11 C10 C9 118.4(4) . . ?
C8 C9 C10 119.9(4) . . ?
C3 C4 C5 121.6(4) . . ?
F1 B1 F2 111.3(4) . . ?
F1 B1 F3 113.1(4) . . ?
F1 B1 F4 108.3(4) . . ?
F2 B1 F4 107.0(5) . . ?
F3 B1 F2 108.7(4) . . ?
F3 B1 F4 108.2(4) . . ?
F6 B1 F5 110.0(4) . . ?
F6 B1 F7 110.5(4) . . ?
F6 B1 F8 111.4(4) . . ?
F7 B1 F5 109.2(4) . . ?
F8 B1 F5 109.4(4) . . ?
F8 B1 F7 106.3(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 P1 2.2654(8) . ?
Cu1 P2 2.2558(8) . ?
Cu1 N2 2.045(3) . ?
Cu1 N1 2.071(3) . ?
P1 C18 1.827(3) . ?
P1 C24 1.824(3) . ?
P1 C12 1.830(3) . ?
P2 C45 1.830(3) . ?
P2 C39 1.829(3) . ?
P2 C33 1.829(3) . ?
O1 C32 1.400(3) . ?
O1 C29 1.390(3) . ?
F1 B1 1.351(5) . ?
N2 C11 1.362(4) . ?
N2 C7 1.324(4) . ?
F2 B1 1.361(5) . ?
N1 C6 1.380(5) . ?
N1 C2 1.329(4) . ?
C25 C24 1.399(4) . ?
C25 C26 1.394(5) . ?
C18 C19 1.393(4) . ?
C18 C23 1.386(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.387(4) . ?
C31 C32 1.380(4) . ?
C31 C36 1.389(4) . ?
C31 C30 1.535(4) . ?
C24 C29 1.384(4) . ?
C12 C13 1.393(4) . ?
C12 C17 1.390(5) . ?
C40 C39 1.396(4) . ?
C40 C41 1.390(4) . ?
C32 C33 1.395(4) . ?
C29 C28 1.397(4) . ?
C34 C33 1.400(4) . ?
C34 C35 1.382(5) . ?
C39 C44 1.390(4) . ?
C27 C28 1.397(5) . ?
C27 C26 1.377(5) . ?
C46 C47 1.381(5) . ?
C41 C42 1.388(5) . ?
C50 C49 1.388(5) . ?
C28 C30 1.523(5) . ?
C36 C35 1.387(5) . ?
C19 C20 1.387(5) . ?
C11 C10 1.380(5) . ?
C44 C43 1.396(4) . ?
C42 C43 1.380(5) . ?
C7 C6 1.467(5) . ?
C7 C8 1.416(5) . ?
C49 C48 1.381(5) . ?
C6 C5 1.399(5) . ?
C13 C14 1.389(5) . ?
C47 C48 1.386(5) . ?
C2 C1 1.475(6) . ?
C2 C3 1.403(5) . ?
C23 C22 1.375(5) . ?
C38 C30 1.527(4) . ?
C30 C37 1.550(5) . ?
C20 C21 1.379(6) . ?
C16 C17 1.386(5) . ?
C16 C15 1.367(6) . ?
C14 C15 1.381(6) . ?
C8 C9 1.360(6) . ?
C5 C4 1.383(7) . ?
C22 C21 1.379(6) . ?
C3 C4 1.351(7) . ?
C10 C9 1.382(6) . ?
F3 B1 1.360(5) . ?
B1 F4 1.371(5) . ?
B1 F5 1.374(5) . ?
B1 F6 1.362(5) . ?
B1 F7 1.373(5) . ?
B1 F8 1.367(5) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.073 0.000 0.000 578.5 183.4 'C1H2Cl2 , C4H10O1'
