#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:37:47 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715286.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_7715286
loop_
_publ_author_name
'Meyer, Marco'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 Introducing sterically demanding substituents and
 π-π-interactions into [Cu(PP)(NN)]⁺ complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5453
_journal_page_last               5465
_journal_paper_doi               10.1039/d4dt00276h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C58 H50 Cu N2 O P2, F6 P, 0.8[C4H10O1]'
_chemical_formula_sum            'C61.2 H58 Cu F6 N2 O1.8 P3'
_chemical_formula_weight         1120.74
_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     dual
_audit_creation_date             2022-02-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                112.692(2)
_cell_angle_beta                 91.288(3)
_cell_angle_gamma                110.119(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1103(4)
_cell_length_b                   15.0046(5)
_cell_length_c                   18.8034(6)
_cell_measurement_reflns_used    45184
_cell_measurement_temperature    150
_cell_measurement_theta_max      55.77
_cell_measurement_theta_min      2.90
_cell_volume                     2671.60(18)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
 6888 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           '1.3401270, 1.34 Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31586
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.644
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_T_max  0.1675
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1163
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.150
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10050
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0772
_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)+(0.0916P)²+10.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7758
_reflns_number_total             10050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00276h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715280--7715292.cif.'
_cod_original_cell_volume        2671.60(17)
_cod_original_formula_sum        'C61.20 H58 Cu F6 N2 O1.80 P3'
_cod_database_code               7715286
_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_max   0.706
_shelx_estimated_absorpt_t_min   0.619
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C13 \\sim C20-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C24) = Uanis(C23) = Uanis(C21) = Uanis(C25) = Uanis(C22)
Uanis(C14) = Uanis(C18) = Uanis(C17) = Uanis(C15) = Uanis(C19) = Uanis(C16)
4. Others
 Fixed Sof: H13A(0.65) H13B(0.65) H13C(0.35) H13D(0.35) C14(0.65) C15(0.65)
 H15(0.65) C16(0.65) H16(0.65) C17(0.65) H17(0.65) C18(0.65) H18(0.65)
 C19(0.65) H19(0.65) C20(0.35) C21(0.35) H21(0.35) C22(0.35) H22(0.35)
 C23(0.35) H23(0.35) C24(0.35) H24(0.35) C25(0.35) H25(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C13(H13C,H13D)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C31(H31), C10(H10), C41(H41), C43(H43), C7(H7), C29(H29),
 C48(H48), C33(H33), C30(H30), C34(H34), C4(H4), C9(H9), C37(H37), C50(H50),
 C49(H49), C54(H54), C56(H56), C58(H58), C60(H60), C8(H8), C55(H55), C36(H36),
 C61(H61), C35(H35), C64(H64), C57(H57), C42(H42), C2(H2), C3(H3), C62(H62),
 C63(H63), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
5.c Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C19), C20(C21,C22,C23,C24,C25)
5.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-02-09
_olex2_date_sample_submission    2022-01-20
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM149_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   8.0
_stoe_evaluation_integration_b   0.1
_stoe_evaluation_integration_ems 0.014
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 96.2
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 111.3
_stoe_evaluation_lana_max_2theta_desired 111.3
_stoe_evaluation_lana_mean_redundancy 3.1
_stoe_evaluation_lana_number_refls_after_or 31603
_stoe_evaluation_lana_number_refls_outliers 8896
_stoe_evaluation_lana_number_refls_total 40499
_stoe_evaluation_lana_number_refls_unique 10059
_stoe_evaluation_lana_number_refls_written 31603
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          11.4   23.2   35.0   46.8   58.6   70.4   82.2   94.0  105.8
#----------------------------------------------------------------------------
<Resolution>    5.88   3.20   2.20   1.65   1.37   1.16   1.02   0.92   0.85
N(total)         217    647   1388   4162   7476   7156   7589   7315   4549
<Redundancy>     2.5    2.1    2.2    3.5    4.6    3.5    3.3    2.9    2.2
Complet. [%%]   100.0   99.1   99.8   99.5  100.0   99.7   99.3   98.6   83.9
<I/sigma>      213.8  126.7   62.6   31.8   18.1   10.8    6.3    3.9    3.0
R(int)         0.047  0.035  0.042  0.029  0.037  0.045  0.070  0.102  0.136
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     MEM149_150K
_stoe_measurement_max_exposure_per_frame '12.0 s'
_stoe_measurement_mean_exposure_per_frame '10.1 s'
_stoe_measurement_min_exposure_per_frame '3.0 s'
_stoe_measurement_total_exposure_time '19.3 h'
_stoe_measurement_total_frame_number 6888
_stoe_measurement_total_run_number 44
_stoe_measurement_tube_power     '250 W'
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 0.68985(7) 0.65392(6) 0.32558(4) 0.0270(2) Uani 1 1 d . . . . .
P1 P 0.53492(12) 0.67988(10) 0.39799(7) 0.0265(3) Uani 1 1 d . . . . .
P2 P 0.62083(12) 0.59780(10) 0.19564(7) 0.0284(3) Uani 1 1 d . . . . .
P3 P 0.84286(13) 1.14490(11) 0.35341(9) 0.0351(3) Uani 1 1 d . . . . .
F1 F 0.9776(3) 1.1964(3) 0.4131(2) 0.0507(9) Uani 1 1 d . . . . .
F4 F 0.7085(3) 1.0940(3) 0.2932(2) 0.0502(8) Uani 1 1 d . . . . .
O1 O 0.3892(3) 0.5150(3) 0.2497(2) 0.0302(7) Uani 1 1 d . . . . .
F6 F 0.7864(4) 1.2190(4) 0.4155(2) 0.0702(12) Uani 1 1 d . . . . .
F3 F 0.9016(4) 1.0747(4) 0.2898(2) 0.0702(12) Uani 1 1 d . . . . .
F2 F 0.8960(4) 1.2303(3) 0.3188(3) 0.0719(12) Uani 1 1 d . . . . .
F5 F 0.7890(4) 1.0598(4) 0.3861(3) 0.0794(14) Uani 1 1 d . . . . .
N2 N 0.8635(4) 0.7798(3) 0.3682(2) 0.0308(9) Uani 1 1 d . . . . .
N1 N 0.8066(4) 0.5881(3) 0.3589(2) 0.0331(10) Uani 1 1 d . . . . .
C38 C 0.4010(5) 0.5599(4) 0.3851(3) 0.0295(11) Uani 1 1 d . . . . .
C27 C 0.7075(5) 0.7785(4) 0.5403(3) 0.0312(11) Uani 1 1 d . . . . .
H27 H 0.767967 0.757738 0.509707 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2487(5) 0.3871(4) 0.2893(3) 0.0309(11) Uani 1 1 d . . . . .
C39 C 0.3443(5) 0.4851(4) 0.3091(3) 0.0292(11) Uani 1 1 d . . . . .
C26 C 0.5826(5) 0.7530(4) 0.5042(3) 0.0299(11) Uani 1 1 d . . . . .
C32 C 0.4570(5) 0.7564(4) 0.3742(3) 0.0279(10) Uani 1 1 d . . . . .
C47 C 0.5001(5) 0.4637(4) 0.1453(3) 0.0304(11) Uani 1 1 d . . . . .
C45 C 0.3020(5) 0.3351(4) 0.1563(3) 0.0350(12) Uani 1 1 d . . . . .
C59 C 0.5441(5) 0.6746(4) 0.1705(3) 0.0326(11) Uani 1 1 d . . . . .
C5 C 0.9303(5) 0.6555(4) 0.3910(3) 0.0342(12) Uani 1 1 d . . . . .
C46 C 0.3950(5) 0.4346(4) 0.1822(3) 0.0302(11) Uani 1 1 d . . . . .
C28 C 0.7447(5) 0.8343(4) 0.6214(3) 0.0368(12) Uani 1 1 d . . . . .
H28 H 0.830633 0.852108 0.645733 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4959(5) 0.7855(4) 0.5508(3) 0.0323(11) Uani 1 1 d . . . . .
H31 H 0.410934 0.770276 0.526682 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8871(5) 0.8763(4) 0.3718(3) 0.0370(12) Uani 1 1 d . . . . .
H10 H 0.817329 0.888894 0.352947 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7486(5) 0.5993(4) 0.1355(3) 0.0326(11) Uani 1 1 d . . . . .
C41 C 0.2082(6) 0.3622(4) 0.3513(3) 0.0387(13) Uani 1 1 d . . . . .
H41 H 0.142908 0.295763 0.340808 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3578(5) 0.5309(4) 0.4459(3) 0.0355(12) Uani 1 1 d . . . . .
H43 H 0.394210 0.578375 0.498952 0.043 Uiso 1 1 calc R U . . .
C44 C 0.1909(5) 0.3155(4) 0.2027(3) 0.0382(12) Uani 1 1 d . . . . .
C7 C 1.0863(5) 0.8430(5) 0.4287(3) 0.0412(13) Uani 1 1 d . . . . .
H7 H 1.154723 0.830684 0.449375 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6573(6) 0.8635(4) 0.6660(3) 0.0373(12) Uani 1 1 d . . . . .
H29 H 0.682757 0.900718 0.721228 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5082(6) 0.3871(5) 0.0772(3) 0.0398(13) Uani 1 1 d . . . . .
H48 H 0.576389 0.404002 0.049246 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9628(5) 0.7628(4) 0.3966(3) 0.0328(11) Uani 1 1 d . . . . .
C33 C 0.3317(5) 0.7138(4) 0.3303(3) 0.0370(12) Uani 1 1 d . . . . .
H33 H 0.279420 0.641813 0.314101 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5319(5) 0.8389(4) 0.6308(3) 0.0354(12) Uani 1 1 d . . . . .
H30 H 0.471458 0.858861 0.661861 0.042 Uiso 1 1 calc R U . . .
C1 C 0.7702(6) 0.4892(4) 0.3526(3) 0.0392(13) Uani 1 1 d . . . . .
C34 C 0.2839(6) 0.7768(5) 0.3103(4) 0.0453(14) Uani 1 1 d . . . . .
H34 H 0.198994 0.747438 0.280153 0.054 Uiso 1 1 calc R U . . .
C4 C 1.0215(6) 0.6265(5) 0.4179(4) 0.0481(15) Uani 1 1 d . . . . .
H4 H 1.108587 0.675025 0.439975 0.058 Uiso 1 1 calc R U . . .
C9 C 1.0075(6) 0.9572(5) 0.4017(3) 0.0427(13) Uani 1 1 d . . . . .
H9 H 1.021064 1.023699 0.402620 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5306(5) 0.8617(4) 0.3970(4) 0.0410(13) Uani 1 1 d . . . . .
H37 H 0.616439 0.891124 0.425904 0.049 Uiso 1 1 calc R U . . .
C50 C 0.3155(6) 0.2593(4) 0.0886(3) 0.0436(14) Uani 1 1 d . . . . .
H50 H 0.254423 0.189149 0.069172 0.052 Uiso 1 1 calc R U . . .
C49 C 0.4163(6) 0.2849(5) 0.0495(3) 0.0456(14) Uani 1 1 d . . . . .
H49 H 0.423201 0.232376 0.003086 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7407(6) 0.6128(5) 0.0669(3) 0.0411(13) Uani 1 1 d . . . . .
H54 H 0.665585 0.619893 0.048638 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9503(6) 0.6047(5) 0.0505(4) 0.0502(16) Uani 1 1 d . . . . .
H56 H 1.018868 0.606300 0.021126 0.060 Uiso 1 1 calc R U . . .
C58 C 0.8594(6) 0.5886(5) 0.1612(3) 0.0416(13) Uani 1 1 d . . . . .
H58 H 0.866153 0.579499 0.208203 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4197(6) 0.6307(5) 0.1260(3) 0.0436(14) Uani 1 1 d . . . . .
H60 H 0.370631 0.557828 0.107508 0.052 Uiso 1 1 calc R U . . .
C8 C 1.1080(6) 0.9386(5) 0.4302(4) 0.0484(15) Uani 1 1 d . . . . .
H8 H 1.192161 0.992665 0.450764 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8412(6) 0.6159(5) 0.0251(4) 0.0473(15) Uani 1 1 d . . . . .
H55 H 0.835208 0.625863 -0.021623 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4816(6) 0.9252(5) 0.3786(4) 0.0484(15) Uani 1 1 d . . . . .
H36 H 0.532088 0.997761 0.396497 0.058 Uiso 1 1 calc R U . . .
C61 C 0.3673(7) 0.6931(6) 0.1087(4) 0.0550(17) Uani 1 1 d . . . . .
H61 H 0.282424 0.662430 0.078277 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3582(6) 0.8816(5) 0.3338(4) 0.0467(15) Uani 1 1 d . . . . .
H35 H 0.324867 0.923837 0.319390 0.056 Uiso 1 1 calc R U . . .
C64 C 0.6118(7) 0.7807(5) 0.1975(4) 0.0510(16) Uani 1 1 d . . . . .
H64 H 0.695707 0.812386 0.229234 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0886(6) 0.3509(6) 0.1783(4) 0.0524(16) Uani 1 1 d . . . . .
H52A H 0.130793 0.423297 0.184783 0.079 Uiso 1 1 calc R U . . .
H52B H 0.021714 0.346358 0.211360 0.079 Uiso 1 1 calc R U . . .
H52C H 0.047956 0.305571 0.123353 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6344(6) 0.4151(4) 0.3131(4) 0.0463(14) Uani 1 1 d . . . . .
H11A H 0.592345 0.449521 0.290954 0.056 Uiso 1 1 calc R U . . .
H11B H 0.584697 0.399397 0.352720 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9597(6) 0.5912(6) 0.1186(4) 0.0517(16) Uani 1 1 d . . . . .
H57 H 1.034860 0.583745 0.136257 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2626(6) 0.4337(4) 0.4283(3) 0.0414(13) Uani 1 1 d . . . . .
H42 H 0.233627 0.415420 0.469776 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8581(7) 0.4587(6) 0.3803(4) 0.0554(17) Uani 1 1 d . . . . .
H2 H 0.830762 0.389716 0.377243 0.066 Uiso 1 1 calc R U . . .
C3 C 0.9839(8) 0.5266(6) 0.4121(4) 0.0577(18) Uani 1 1 d . . . . .
H3 H 1.044658 0.504825 0.430046 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6265(7) 0.3115(5) 0.2470(4) 0.0594(18) Uani 1 1 d . . . . .
H12A H 0.650819 0.270130 0.270619 0.071 Uiso 1 1 calc R U . . .
H12B H 0.535156 0.270899 0.219042 0.071 Uiso 1 1 calc R U . . .
C51 C 0.1287(7) 0.2002(5) 0.1877(4) 0.0607(19) Uani 1 1 d . . . . .
H51A H 0.095128 0.157326 0.131608 0.091 Uiso 1 1 calc R U . . .
H51B H 0.057011 0.190202 0.216945 0.091 Uiso 1 1 calc R U . . .
H51C H 0.194283 0.179314 0.205082 0.091 Uiso 1 1 calc R U . . .
C62 C 0.4363(8) 0.7983(6) 0.1349(4) 0.0576(18) Uani 1 1 d . . . . .
H62 H 0.399993 0.840766 0.122868 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5590(9) 0.8416(6) 0.1788(4) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.608257 0.914331 0.196527 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7123(8) 0.3255(6) 0.1887(4) 0.0618(18) Uani 1 1 d D . . . .
H13A H 0.801957 0.370921 0.218242 0.074 Uiso 0.65 1 calc R U P A 1
H13B H 0.684098 0.364480 0.164219 0.074 Uiso 0.65 1 calc R U P A 1
H13C H 0.804703 0.364626 0.214943 0.074 Uiso 0.35 1 calc R U P B 2
H13D H 0.687958 0.364559 0.162712 0.074 Uiso 0.35 1 calc R U P B 2
C14 C 0.7194(15) 0.2301(7) 0.1234(5) 0.099(2) Uani 0.65 1 d DG . P C 1
C15 C 0.7057(12) 0.1408(8) 0.1343(4) 0.099(2) Uani 0.65 1 d G . P C 1
H15 H 0.683753 0.136492 0.181718 0.119 Uiso 0.65 1 calc R U P C 1
C16 C 0.7240(13) 0.0578(7) 0.0757(5) 0.099(2) Uani 0.65 1 d G . P C 1
H16 H 0.714625 -0.003244 0.083107 0.119 Uiso 0.65 1 calc R U P C 1
C17 C 0.7560(12) 0.0641(7) 0.0063(5) 0.099(2) Uani 0.65 1 d G . P C 1
H17 H 0.768564 0.007367 -0.033743 0.119 Uiso 0.65 1 calc R U P C 1
C18 C 0.7697(14) 0.1534(9) -0.0045(5) 0.099(2) Uani 0.65 1 d G . P C 1
H18 H 0.791631 0.157714 -0.051984 0.119 Uiso 0.65 1 calc R U P C 1
C19 C 0.7514(16) 0.2364(7) 0.0540(6) 0.099(2) Uani 0.65 1 d G . P C 1
H19 H 0.760760 0.297450 0.046626 0.119 Uiso 0.65 1 calc R U P C 1
C20 C 0.692(2) 0.2160(14) 0.1293(10) 0.115(6) Uani 0.35 1 d DG . P C 2
C21 C 0.612(2) 0.1146(17) 0.1160(9) 0.115(6) Uani 0.35 1 d G . P C 2
H21 H 0.566576 0.101896 0.155507 0.138 Uiso 0.35 1 calc R U P C 2
C22 C 0.5987(19) 0.0318(13) 0.0450(11) 0.115(6) Uani 0.35 1 d G . P C 2
H22 H 0.544082 -0.037439 0.035962 0.138 Uiso 0.35 1 calc R U P C 2
C23 C 0.665(2) 0.0504(16) -0.0128(9) 0.115(6) Uani 0.35 1 d G . P C 2
H23 H 0.656052 -0.006135 -0.061294 0.138 Uiso 0.35 1 calc R U P C 2
C24 C 0.745(2) 0.1518(19) 0.0005(12) 0.115(6) Uani 0.35 1 d G . P C 2
H24 H 0.790515 0.164504 -0.039006 0.138 Uiso 0.35 1 calc R U P C 2
C25 C 0.758(2) 0.2346(14) 0.0715(14) 0.115(6) Uani 0.35 1 d G . P C 2
H25 H 0.813011 0.303841 0.080538 0.138 Uiso 0.35 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -1 30 0.2027
2 -10 1 0.0930
30 28 -23 0.1453
-3 3 1 0.1148
19 -30 21 0.0337
-30 3 -2 0.0888
-2 15 -3 0.0663
0 1 -30 0.1663
30 -7 7 0.0864
-19 30 -18 0.0362
15 -13 -3 0.0956
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
P1 Cu1 P2 112.81(5) . . ?
N2 Cu1 P1 112.53(12) . . ?
N2 Cu1 P2 112.92(12) . . ?
N2 Cu1 N1 79.93(17) . . ?
N1 Cu1 P1 116.50(12) . . ?
N1 Cu1 P2 117.95(12) . . ?
C38 P1 Cu1 114.06(16) . . ?
C38 P1 C26 103.9(2) . . ?
C38 P1 C32 104.7(2) . . ?
C26 P1 Cu1 118.89(16) . . ?
C32 P1 Cu1 112.74(15) . . ?
C32 P1 C26 100.8(2) . . ?
C47 P2 Cu1 116.01(16) . . ?
C47 P2 C53 103.0(2) . . ?
C59 P2 Cu1 115.25(17) . . ?
C59 P2 C47 103.1(2) . . ?
C59 P2 C53 102.1(2) . . ?
C53 P2 Cu1 115.39(18) . . ?
F1 P3 F4 179.5(2) . . ?
F6 P3 F1 90.7(2) . . ?
F6 P3 F4 89.4(2) . . ?
F6 P3 F2 89.5(3) . . ?
F3 P3 F1 89.4(2) . . ?
F3 P3 F4 90.5(2) . . ?
F3 P3 F6 177.4(3) . . ?
F3 P3 F2 87.9(3) . . ?
F2 P3 F1 90.7(2) . . ?
F2 P3 F4 88.9(2) . . ?
F5 P3 F1 90.2(2) . . ?
F5 P3 F4 90.3(2) . . ?
F5 P3 F6 90.9(3) . . ?
F5 P3 F3 91.8(3) . . ?
F5 P3 F2 179.1(3) . . ?
C46 O1 C39 114.9(4) . . ?
C10 N2 Cu1 126.8(4) . . ?
C10 N2 C6 118.2(5) . . ?
C6 N2 Cu1 115.0(3) . . ?
C5 N1 Cu1 113.5(3) . . ?
C5 N1 C1 119.2(5) . . ?
C1 N1 Cu1 127.3(4) . . ?
C39 C38 P1 118.0(4) . . ?
C39 C38 C43 116.3(4) . . ?
C43 C38 P1 125.4(4) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C39 C40 C41 116.5(5) . . ?
C39 C40 C44 119.0(4) . . ?
C41 C40 C44 124.4(5) . . ?
C38 C39 O1 115.4(4) . . ?
C40 C39 O1 119.4(5) . . ?
C40 C39 C38 125.2(4) . . ?
C27 C26 P1 120.0(4) . . ?
C27 C26 C31 118.5(5) . . ?
C31 C26 P1 121.5(4) . . ?
C33 C32 P1 123.9(4) . . ?
C37 C32 P1 117.4(4) . . ?
C37 C32 C33 118.6(5) . . ?
C46 C47 P2 116.7(4) . . ?
C48 C47 P2 125.9(4) . . ?
C48 C47 C46 117.2(5) . . ?
C46 C45 C44 118.4(5) . . ?
C46 C45 C50 116.7(5) . . ?
C50 C45 C44 124.9(5) . . ?
C60 C59 P2 123.0(4) . . ?
C64 C59 P2 118.6(4) . . ?
C64 C59 C60 118.4(5) . . ?
N1 C5 C6 116.1(4) . . ?
N1 C5 C4 121.8(5) . . ?
C4 C5 C6 122.1(5) . . ?
O1 C46 C47 115.1(4) . . ?
C45 C46 O1 120.4(4) . . ?
C45 C46 C47 124.4(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.1(5) . . ?
C30 C31 H31 119.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.1(5) . . ?
C9 C10 H10 118.4 . . ?
C54 C53 P2 122.9(4) . . ?
C54 C53 C58 118.9(5) . . ?
C58 C53 P2 118.2(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.1(5) . . ?
C42 C43 H43 119.9 . . ?
C40 C44 C45 107.0(4) . . ?
C40 C44 C52 107.2(5) . . ?
C52 C44 C45 108.2(5) . . ?
C51 C44 C40 112.3(5) . . ?
C51 C44 C45 111.6(5) . . ?
C51 C44 C52 110.3(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
N2 C6 C5 115.4(5) . . ?
N2 C6 C7 120.8(5) . . ?
C7 C6 C5 123.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N1 C1 C11 117.7(5) . . ?
N1 C1 C2 120.3(6) . . ?
C2 C1 C11 121.9(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C10 C9 H9 121.0 . . ?
C10 C9 C8 118.1(6) . . ?
C8 C9 H9 121.0 . . ?
C32 C37 H37 119.2 . . ?
C32 C37 C36 121.5(6) . . ?
C36 C37 H37 119.2 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C57 C56 C55 119.9(5) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 C53 120.3(6) . . ?
C57 C58 H58 119.8 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(6) . . ?
C61 C60 H60 119.9 . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C54 C55 C56 120.5(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.3(6) . . ?
C35 C36 H36 120.3 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(6) . . ?
C62 C61 H61 119.6 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C59 C64 H64 119.7 . . ?
C59 C64 C63 120.7(6) . . ?
C63 C64 H64 119.7 . . ?
C44 C52 H52A 109.5 . . ?
C44 C52 H52B 109.5 . . ?
C44 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 C11 H11A 108.8 . . ?
C1 C11 H11B 108.8 . . ?
C1 C11 C12 113.6(5) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C56 C57 C58 120.0(6) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.9(6) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.9(6) . . ?
C63 C62 H62 120.6 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 120.9(7) . . ?
C62 C63 H63 119.5 . . ?
C12 C13 H13A 107.5 . . ?
C12 C13 H13B 107.5 . . ?
C12 C13 H13C 110.5 . . ?
C12 C13 H13D 110.5 . . ?
C12 C13 C14 119.2(8) . . ?
C12 C13 C20 106.1(12) . . ?
H13A C13 H13B 107.0 . . ?
H13C C13 H13D 108.7 . . ?
C14 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
C20 C13 H13C 110.5 . . ?
C20 C13 H13D 110.5 . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C13 118.5(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C13 136.0(17) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 C13 102.9(17) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
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 2.2642(13) . ?
Cu1 P2 2.2695(15) . ?
Cu1 N2 2.047(4) . ?
Cu1 N1 2.092(4) . ?
P1 C38 1.822(5) . ?
P1 C26 1.825(5) . ?
P1 C32 1.825(5) . ?
P2 C47 1.833(5) . ?
P2 C59 1.832(5) . ?
P2 C53 1.834(5) . ?
P3 F1 1.600(4) . ?
P3 F4 1.602(4) . ?
P3 F6 1.582(4) . ?
P3 F3 1.581(4) . ?
P3 F2 1.599(4) . ?
P3 F5 1.570(4) . ?
O1 C39 1.397(5) . ?
O1 C46 1.395(6) . ?
N2 C10 1.352(7) . ?
N2 C6 1.358(7) . ?
N1 C5 1.346(7) . ?
N1 C1 1.351(7) . ?
C38 C39 1.392(7) . ?
C38 C43 1.410(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(7) . ?
C27 C28 1.394(8) . ?
C40 C39 1.384(7) . ?
C40 C41 1.396(7) . ?
C40 C44 1.532(8) . ?
C26 C31 1.402(7) . ?
C32 C33 1.400(7) . ?
C32 C37 1.386(7) . ?
C47 C46 1.399(7) . ?
C47 C48 1.382(8) . ?
C45 C46 1.374(7) . ?
C45 C44 1.538(7) . ?
C45 C50 1.395(8) . ?
C59 C60 1.393(8) . ?
C59 C64 1.376(8) . ?
C5 C6 1.483(8) . ?
C5 C4 1.387(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.374(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(8) . ?
C53 C54 1.386(8) . ?
C53 C58 1.394(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(8) . ?
C44 C52 1.538(9) . ?
C44 C51 1.530(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.400(8) . ?
C7 C8 1.359(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C30 H30 0.9500 . ?
C1 C11 1.491(9) . ?
C1 C2 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.369(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(8) . ?
C49 H49 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.380(9) . ?
C56 C57 1.378(10) . ?
C58 H58 0.9500 . ?
C58 C57 1.386(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(9) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.386(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.369(11) . ?
C35 H35 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.381(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.543(9) . ?
C57 H57 0.9500 . ?
C42 H42 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.365(10) . ?
C3 H3 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.496(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.375(11) . ?
C63 H63 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.513(9) . ?
C13 C20 1.523(14) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
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
Cu1 P1 C38 C39 -47.5(4) . . . . ?
Cu1 P1 C38 C43 125.6(4) . . . . ?
Cu1 P1 C26 C27 -9.4(5) . . . . ?
Cu1 P1 C26 C31 170.0(3) . . . . ?
Cu1 P1 C32 C33 104.8(4) . . . . ?
Cu1 P1 C32 C37 -70.9(4) . . . . ?
Cu1 P2 C47 C46 46.6(4) . . . . ?
Cu1 P2 C47 C48 -128.7(5) . . . . ?
Cu1 P2 C59 C60 -124.7(4) . . . . ?
Cu1 P2 C59 C64 54.5(5) . . . . ?
Cu1 P2 C53 C54 -151.1(4) . . . . ?
Cu1 P2 C53 C58 27.5(5) . . . . ?
Cu1 N2 C10 C9 179.9(4) . . . . ?
Cu1 N2 C6 C5 1.1(5) . . . . ?
Cu1 N2 C6 C7 -178.9(4) . . . . ?
Cu1 N1 C5 C6 -0.4(5) . . . . ?
Cu1 N1 C5 C4 178.8(4) . . . . ?
Cu1 N1 C1 C11 4.2(7) . . . . ?
Cu1 N1 C1 C2 -177.4(4) . . . . ?
P1 C38 C39 O1 -5.8(6) . . . . ?
P1 C38 C39 C40 175.0(4) . . . . ?
P1 C38 C43 C42 -174.4(4) . . . . ?
P1 C26 C31 C30 178.8(4) . . . . ?
P1 C32 C33 C34 -175.4(4) . . . . ?
P1 C32 C37 C36 177.2(5) . . . . ?
P2 C47 C46 O1 5.7(6) . . . . ?
P2 C47 C46 C45 -174.1(4) . . . . ?
P2 C47 C48 C49 173.1(5) . . . . ?
P2 C59 C60 C61 -179.7(4) . . . . ?
P2 C59 C64 C63 178.8(6) . . . . ?
P2 C53 C54 C55 178.3(5) . . . . ?
P2 C53 C58 C57 -178.8(5) . . . . ?
N2 C10 C9 C8 -1.0(9) . . . . ?
N1 C5 C6 N2 -0.4(6) . . . . ?
N1 C5 C6 C7 179.6(5) . . . . ?
N1 C5 C4 C3 -0.5(9) . . . . ?
N1 C1 C11 C12 128.2(6) . . . . ?
N1 C1 C2 C3 -2.2(9) . . . . ?
C38 P1 C26 C27 118.7(4) . . . . ?
C38 P1 C26 C31 -61.9(4) . . . . ?
C38 P1 C32 C33 -19.8(5) . . . . ?
C38 P1 C32 C37 164.6(4) . . . . ?
C38 C43 C42 C41 0.6(9) . . . . ?
C27 C26 C31 C30 -1.7(7) . . . . ?
C27 C28 C29 C30 -0.8(8) . . . . ?
C40 C41 C42 C43 -0.1(9) . . . . ?
C39 O1 C46 C47 -143.8(4) . . . . ?
C39 O1 C46 C45 36.1(7) . . . . ?
C39 C38 C43 C42 -1.2(8) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C39 C40 C44 C45 35.3(6) . . . . ?
C39 C40 C44 C52 -80.5(6) . . . . ?
C39 C40 C44 C51 158.1(5) . . . . ?
C26 P1 C38 C39 -178.5(4) . . . . ?
C26 P1 C38 C43 -5.4(5) . . . . ?
C26 P1 C32 C33 -127.4(4) . . . . ?
C26 P1 C32 C37 56.9(4) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C26 C31 C30 C29 1.6(8) . . . . ?
C32 P1 C38 C39 76.2(4) . . . . ?
C32 P1 C38 C43 -110.8(5) . . . . ?
C32 P1 C26 C27 -133.1(4) . . . . ?
C32 P1 C26 C31 46.3(4) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C32 C37 C36 C35 -2.5(9) . . . . ?
C47 P2 C59 C60 2.7(5) . . . . ?
C47 P2 C59 C64 -178.0(5) . . . . ?
C47 P2 C53 C54 81.5(5) . . . . ?
C47 P2 C53 C58 -100.0(5) . . . . ?
C47 C48 C49 C50 1.0(10) . . . . ?
C45 C50 C49 C48 0.8(10) . . . . ?
C59 P2 C47 C46 -80.4(4) . . . . ?
C59 P2 C47 C48 104.4(5) . . . . ?
C59 P2 C53 C54 -25.3(5) . . . . ?
C59 P2 C53 C58 153.3(4) . . . . ?
C59 C60 C61 C62 -0.1(9) . . . . ?
C59 C64 C63 C62 2.0(11) . . . . ?
C5 N1 C1 C11 -176.9(5) . . . . ?
C5 N1 C1 C2 1.5(8) . . . . ?
C5 C4 C3 C2 -0.2(10) . . . . ?
C46 O1 C39 C38 145.5(4) . . . . ?
C46 O1 C39 C40 -35.3(6) . . . . ?
C46 C47 C48 C49 -2.1(8) . . . . ?
C46 C45 C44 C40 -34.7(7) . . . . ?
C46 C45 C44 C52 80.5(6) . . . . ?
C46 C45 C44 C51 -157.9(6) . . . . ?
C46 C45 C50 C49 -1.3(9) . . . . ?
C28 C27 C26 P1 180.0(4) . . . . ?
C28 C27 C26 C31 0.6(7) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C10 N2 C6 C5 179.9(4) . . . . ?
C10 N2 C6 C7 -0.2(7) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C53 P2 C47 C46 173.6(4) . . . . ?
C53 P2 C47 C48 -1.6(6) . . . . ?
C53 P2 C59 C60 109.4(5) . . . . ?
C53 P2 C59 C64 -71.3(5) . . . . ?
C53 C54 C55 C56 0.6(9) . . . . ?
C53 C58 C57 C56 0.2(10) . . . . ?
C41 C40 C39 O1 -180.0(5) . . . . ?
C41 C40 C39 C38 -0.8(8) . . . . ?
C41 C40 C44 C45 -147.2(5) . . . . ?
C41 C40 C44 C52 97.0(6) . . . . ?
C41 C40 C44 C51 -24.3(8) . . . . ?
C43 C38 C39 O1 -179.5(4) . . . . ?
C43 C38 C39 C40 1.3(8) . . . . ?
C44 C40 C39 O1 -2.2(7) . . . . ?
C44 C40 C39 C38 176.9(5) . . . . ?
C44 C40 C41 C42 -177.4(5) . . . . ?
C44 C45 C46 O1 1.0(8) . . . . ?
C44 C45 C46 C47 -179.1(5) . . . . ?
C44 C45 C50 C49 177.9(6) . . . . ?
C48 C47 C46 O1 -178.6(5) . . . . ?
C48 C47 C46 C45 1.5(8) . . . . ?
C6 N2 C10 C9 1.3(8) . . . . ?
C6 C5 C4 C3 178.7(5) . . . . ?
C6 C7 C8 C9 1.5(9) . . . . ?
C33 C32 C37 C36 1.3(8) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
C1 N1 C5 C6 -179.5(4) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C1 C11 C12 C13 -50.9(8) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C4 C5 C6 N2 -179.7(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C37 C32 C33 C34 0.2(8) . . . . ?
C37 C36 C35 C34 2.1(9) . . . . ?
C50 C45 C46 O1 -179.7(5) . . . . ?
C50 C45 C46 C47 0.1(8) . . . . ?
C50 C45 C44 C40 146.1(6) . . . . ?
C50 C45 C44 C52 -98.7(7) . . . . ?
C50 C45 C44 C51 22.9(8) . . . . ?
C54 C53 C58 C57 -0.1(9) . . . . ?
C58 C53 C54 C55 -0.2(8) . . . . ?
C60 C59 C64 C63 -1.9(9) . . . . ?
C60 C61 C62 C63 0.0(10) . . . . ?
C8 C7 C6 N2 -1.2(8) . . . . ?
C8 C7 C6 C5 178.8(5) . . . . ?
C55 C56 C57 C58 0.2(10) . . . . ?
C61 C62 C63 C64 -1.0(11) . . . . ?
C64 C59 C60 C61 1.0(8) . . . . ?
C11 C1 C2 C3 176.2(6) . . . . ?
C11 C12 C13 C14 176.7(8) . . . . ?
C11 C12 C13 C20 179.6(9) . . . . ?
C57 C56 C55 C54 -0.6(10) . . . . ?
C2 C1 C11 C12 -50.2(8) . . . . ?
C12 C13 C14 C15 -32.0(13) . . . . ?
C12 C13 C14 C19 153.6(7) . . . . ?
C12 C13 C20 C21 4.2(19) . . . . ?
C12 C13 C20 C25 171.5(8) . . . . ?
C13 C14 C15 C16 -174.3(12) . . . . ?
C13 C14 C19 C18 174.4(11) . . . . ?
C13 C20 C21 C22 165.6(19) . . . . ?
C13 C20 C25 C24 -169.8(14) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
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 0.000 0.000 0.000 240.5 69.6 '1.6 C4H10O1'
2 -0.058 0.440 0.750 8.0 0.0 ?
3 0.058 0.560 0.250 8.0 0.0 ?
