#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:37:47 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715287.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_7715287
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         'C57 H54 Cu N2 O P2, F6 P, 1.5[C4H10O1]'
_chemical_formula_sum            'C63 H69 Cu F6 N2 O2.5 P3'
_chemical_formula_weight         1164.65
_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                111.777(2)
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                110.6690(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1185(2)
_cell_length_b                   15.4476(3)
_cell_length_c                   18.7346(4)
_cell_measurement_reflns_used    83428
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.90
_cell_measurement_theta_min      2.59
_cell_volume                     2743.64(11)
_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                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
 3694 frames, detector distance = 40 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  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.336
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.1887
_exptl_absorpt_correction_T_min  0.1040
_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    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.21
_exptl_crystal_size_rad          0.260
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0070(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10717
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1261
_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)+(0.1000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9265
_reflns_number_total             10717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00276h2.cif
_cod_data_source_block           mem157_150k
_cod_depositor_comments
'Adding full bibliography for 7715280--7715292.cif.'
_cod_original_cell_volume        2743.64(10)
_cod_original_formula_sum        'C63 H69 Cu F6 N2 O2.50 P3'
_cod_database_code               7715287
_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   0.683
_shelx_estimated_absorpt_t_min   0.572
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F6 \\sim F1-F8 \\sim F1-F10 \\sim F1-F5 \\sim F4-F6 \\sim F4-F8 \\sim
F4-F10 \\sim F4-F5 \\sim F6-F8 \\sim F6-
 F5 \\sim F8-F10 \\sim F10-F5
 with sigma of 0.04
 P3-F1 \\sim P3-F4 \\sim P3-F6 \\sim P3-F8 \\sim P3-F10 \\sim P3-F5
 with sigma of 0.02
 F2-F9 \\sim F2-F3 \\sim F9-F7 \\sim F7-F3
 with sigma of 0.04
 P3-F2 \\sim P3-F9 \\sim P3-F1 \\sim P3-F7 \\sim P3-F4 \\sim P3-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6) = Uanis(F10) = Uanis(F5) = Uanis(F8)
Uanis(F3) = Uanis(F2) = Uanis(F9) = Uanis(F7)
4. Others
 Fixed Sof: F6(0.7) F8(0.7) F10(0.7) F5(0.7) F3(0.3) F7(0.3) F2(0.3) F9(0.3)
5.a Ternary CH refined with riding coordinates:
 C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C18(H18A,H18B), C17(H17A,
 H17B), C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C49(H49), C47(H47), C51(H51), C48(H48), C30(H30), C28(H28),
 C36(H36), C53(H53), C3(H3), C37(H37), C10(H10), C35(H35), C29(H29), C7(H7),
 C55(H55), C4(H4), C41(H41), C2(H2), C57(H57), C20(H20), C24(H24), C9(H9),
 C54(H54), C42(H42), C56(H56), C21(H21), C22(H22), C23(H23), C8(H8), C45(H45),
 C43(H43), C44(H44)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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 MEM157_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   5.6
_stoe_evaluation_integration_b   -1.0
_stoe_evaluation_integration_ems 0.010
_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 97.2
_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 146.7
_stoe_evaluation_lana_max_2theta_desired 146.7
_stoe_evaluation_lana_mean_redundancy 4.8
_stoe_evaluation_lana_number_refls_after_or 51972
_stoe_evaluation_lana_number_refls_outliers 19127
_stoe_evaluation_lana_number_refls_total 71099
_stoe_evaluation_lana_number_refls_unique 10727
_stoe_evaluation_lana_number_refls_written 51972
_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          12.7   28.5   44.3   60.1   75.9   91.7  107.5  123.3  139.1
#----------------------------------------------------------------------------
<Resolution>    5.60   2.95   2.03   1.50   1.25   1.08   0.95   0.88   0.83
N(total)         136   1543   3523   7482  14767  15262  10314  11695   6377
<Redundancy>     1.8    3.3    3.3    4.5    6.7    6.1    3.9    4.8    3.9
Complet. [%%]    89.0  100.0  100.0  100.0  100.0   99.8   99.1   98.4   84.3
<I/sigma>      425.9  162.8   94.1   45.3   27.8   19.0   11.7    5.0    1.8
R(int)         0.023  0.039  0.043  0.049  0.055  0.059  0.100  0.253  0.387
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     MEM157_150K
_stoe_measurement_max_exposure_per_frame '5.0 s'
_stoe_measurement_mean_exposure_per_frame '4.9 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '5.0 h'
_stoe_measurement_total_frame_number 3694
_stoe_measurement_total_run_number 62
_stoe_measurement_tube_power     '50.0 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 0.69792(8) 0.67008(6) 0.32998(5) 0.0574(3) Uani 1 1 d . . . . .
P2 P 0.54153(15) 0.69128(11) 0.40083(9) 0.0575(4) Uani 1 1 d . . . . .
P1 P 0.62867(15) 0.61160(12) 0.19891(9) 0.0591(4) Uani 1 1 d . . . . .
P3 P 0.83948(17) 1.15416(14) 0.35262(11) 0.0713(5) Uani 1 1 d D . . . .
O1 O 0.3973(4) 0.5289(3) 0.2541(2) 0.0583(9) Uani 1 1 d . . . . .
F1 F 0.9742(4) 1.2082(4) 0.4121(3) 0.0978(14) Uani 1 1 d D . . . .
F4 F 0.7059(4) 1.0980(4) 0.2918(3) 0.0972(13) Uani 1 1 d D . . . .
N1 N 0.8190(5) 0.6103(4) 0.3650(3) 0.0589(11) Uani 1 1 d . . . . .
N2 N 0.8716(5) 0.7959(4) 0.3715(3) 0.0648(12) Uani 1 1 d . . . . .
C52 C 0.4614(6) 0.7628(4) 0.3740(3) 0.0599(13) Uani 1 1 d . . . . .
C46 C 0.5922(5) 0.7614(4) 0.5063(4) 0.0578(13) Uani 1 1 d . . . . .
C27 C 0.3071(6) 0.3547(4) 0.1615(3) 0.0597(13) Uani 1 1 d . . . . .
C5 C 0.9456(6) 0.6785(5) 0.3935(4) 0.0621(14) Uani 1 1 d . . . . .
C33 C 0.3517(6) 0.5005(4) 0.3132(3) 0.0565(13) Uani 1 1 d . . . . .
C50 C 0.7554(6) 0.8302(5) 0.6229(3) 0.0624(14) Uani 1 1 d . . . . .
H50 H 0.836782 0.839818 0.646552 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2573(6) 0.4044(4) 0.2948(4) 0.0599(13) Uani 1 1 d . . . . .
C49 C 0.6764(6) 0.8693(5) 0.6679(4) 0.0643(14) Uani 1 1 d . . . . .
H49 H 0.704585 0.905285 0.721816 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5134(6) 0.8019(4) 0.5529(4) 0.0615(14) Uani 1 1 d . . . . .
H47 H 0.431907 0.792815 0.529718 0.074 Uiso 1 1 calc R U . . .
C51 C 0.7139(6) 0.7766(4) 0.5426(4) 0.0607(13) Uani 1 1 d . . . . .
H51 H 0.767769 0.750346 0.512691 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4094(6) 0.5745(4) 0.3896(3) 0.0604(13) Uani 1 1 d . . . . .
C48 C 0.5552(6) 0.8552(5) 0.6330(4) 0.0634(14) Uani 1 1 d . . . . .
H48 H 0.501928 0.881581 0.663402 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5067(6) 0.4823(5) 0.1501(4) 0.0616(14) Uani 1 1 d . . . . .
C26 C 0.4032(6) 0.4523(4) 0.1873(3) 0.0587(13) Uani 1 1 d . . . . .
C30 C 0.5115(6) 0.4085(5) 0.0804(4) 0.0650(14) Uani 1 1 d . . . . .
H30 H 0.578814 0.424562 0.053522 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7561(6) 0.6097(5) 0.1405(4) 0.0636(14) Uani 1 1 d . . . . .
C28 C 0.3164(6) 0.2847(5) 0.0918(4) 0.0672(15) Uani 1 1 d . . . . .
H28 H 0.254404 0.218332 0.071500 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2003(6) 0.3341(5) 0.2088(4) 0.0684(16) Uani 1 1 d . . . . .
C6 C 0.9740(6) 0.7812(5) 0.3975(4) 0.0621(14) Uani 1 1 d . . . . .
C36 C 0.2706(6) 0.4523(5) 0.4333(4) 0.0655(15) Uani 1 1 d . . . . .
H36 H 0.242619 0.435255 0.474212 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6414(6) 0.4509(4) 0.3333(4) 0.0625(14) Uani 1 1 d . . . . .
H11A H 0.607128 0.470352 0.296019 0.075 Uiso 1 1 calc R U . . .
H11B H 0.599669 0.467703 0.378156 0.075 Uiso 1 1 calc R U . . .
C53 C 0.5361(6) 0.8657(5) 0.3950(4) 0.0691(16) Uani 1 1 d . . . . .
H53 H 0.620452 0.895432 0.424423 0.083 Uiso 1 1 calc R U . . .
C1 C 0.7826(6) 0.5157(5) 0.3600(4) 0.0629(14) Uani 1 1 d . . . . .
C3 C 1.0025(7) 0.5526(5) 0.4108(4) 0.0755(17) Uani 1 1 d . . . . .
H3 H 1.065139 0.532495 0.425849 0.091 Uiso 1 1 calc R U . . .
F6 F 0.9023(7) 1.0848(6) 0.2939(4) 0.1059(11) Uani 0.7 1 d D . P A 1
C37 C 0.2164(6) 0.3818(5) 0.3570(4) 0.0664(15) Uani 1 1 d . . . . .
H37 H 0.152045 0.318589 0.347485 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8923(6) 0.8895(5) 0.3751(4) 0.0682(15) Uani 1 1 d . . . . .
H10 H 0.821107 0.900431 0.358808 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3649(6) 0.5473(4) 0.4502(4) 0.0622(14) Uani 1 1 d . . . . .
H35 H 0.399200 0.593377 0.502094 0.075 Uiso 1 1 calc R U . . .
C40 C 0.5501(6) 0.6830(5) 0.1692(4) 0.0650(14) Uani 1 1 d . . . . .
C29 C 0.4153(6) 0.3110(5) 0.0517(4) 0.0692(15) Uani 1 1 d . . . . .
H29 H 0.417261 0.262454 0.004557 0.083 Uiso 1 1 calc R U . . .
C7 C 1.0975(6) 0.8600(5) 0.4268(4) 0.0714(16) Uani 1 1 d . . . . .
H7 H 1.167142 0.849415 0.445786 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3614(7) 0.8806(5) 0.3282(4) 0.0730(17) Uani 1 1 d . . . . .
H55 H 0.327547 0.919619 0.313058 0.088 Uiso 1 1 calc R U . . .
C4 C 1.0393(7) 0.6498(5) 0.4161(4) 0.0732(17) Uani 1 1 d . . . . .
H4 H 1.126204 0.695537 0.434712 0.088 Uiso 1 1 calc R U . . .
C41 C 0.4273(7) 0.6387(6) 0.1225(4) 0.0741(17) Uani 1 1 d . . . . .
H41 H 0.379855 0.569103 0.104493 0.089 Uiso 1 1 calc R U . . .
C2 C 0.8753(7) 0.4851(5) 0.3836(4) 0.0711(16) Uani 1 1 d . . . . .
H2 H 0.850675 0.419675 0.380851 0.085 Uiso 1 1 calc R U . . .
C57 C 0.3370(6) 0.7201(5) 0.3296(4) 0.0661(15) Uani 1 1 d . . . . .
H57 H 0.285715 0.651622 0.314827 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7508(7) 0.6200(6) 0.0701(4) 0.0720(17) Uani 1 1 d . . . . .
H20 H 0.679567 0.629257 0.051616 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5962(7) 0.3351(5) 0.2954(4) 0.0705(16) Uani 1 1 d . . . . .
H12A H 0.650402 0.316242 0.323568 0.085 Uiso 1 1 calc R U . . .
H12B H 0.506880 0.304987 0.301875 0.085 Uiso 1 1 calc R U . . .
F8 F 0.8876(7) 1.2294(6) 0.3105(4) 0.1059(11) Uani 0.7 1 d D . P A 1
F10 F 0.7809(7) 1.2263(6) 0.4079(4) 0.1059(11) Uani 0.7 1 d D . P A 1
C24 C 0.8645(6) 0.5970(5) 0.1670(4) 0.0719(16) Uani 1 1 d . . . . .
H24 H 0.871358 0.590619 0.214239 0.086 Uiso 1 1 calc R U . . .
C9 C 1.0116(7) 0.9681(5) 0.4013(4) 0.0739(17) Uani 1 1 d . . . . .
H9 H 1.021997 1.030650 0.401500 0.089 Uiso 1 1 calc R U . . .
C54 C 0.4861(7) 0.9240(6) 0.3726(5) 0.0780(19) Uani 1 1 d . . . . .
H54 H 0.536628 0.992565 0.387311 0.094 Uiso 1 1 calc R U . . .
C42 C 0.3742(8) 0.6972(7) 0.1025(5) 0.087(2) Uani 1 1 d . . . . .
H42 H 0.291200 0.666544 0.071235 0.104 Uiso 1 1 calc R U . . .
C56 C 0.2882(7) 0.7798(5) 0.3070(4) 0.0712(16) Uani 1 1 d . . . . .
H56 H 0.204424 0.750440 0.276906 0.085 Uiso 1 1 calc R U . . .
F5 F 0.7926(7) 1.0778(6) 0.3916(5) 0.1059(11) Uani 0.7 1 d D . P A 1
C21 C 0.8477(7) 0.6170(6) 0.0270(4) 0.082(2) Uani 1 1 d . . . . .
H21 H 0.841326 0.623250 -0.020372 0.098 Uiso 1 1 calc R U . . .
C22 C 0.9544(7) 0.6046(6) 0.0544(4) 0.083(2) Uani 1 1 d . . . . .
H22 H 1.021196 0.603624 0.025983 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6010(7) 0.2897(5) 0.2091(4) 0.0730(17) Uani 1 1 d . . . . .
H13 H 0.544470 0.308561 0.181707 0.088 Uiso 1 1 calc R U . . .
C23 C 0.9620(7) 0.5937(6) 0.1237(4) 0.085(2) Uani 1 1 d . . . . .
H23 H 1.033305 0.584008 0.141660 0.102 Uiso 1 1 calc R U . . .
C8 C 1.1168(7) 0.9529(5) 0.4277(4) 0.0779(18) Uani 1 1 d . . . . .
H8 H 1.199713 1.005133 0.445852 0.094 Uiso 1 1 calc R U . . .
C45 C 0.6166(9) 0.7855(6) 0.1950(4) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.699300 0.816949 0.226696 0.103 Uiso 1 1 calc R U . . .
C43 C 0.4423(10) 0.7995(7) 0.1280(5) 0.091(2) Uani 1 1 d . . . . .
H43 H 0.406875 0.838295 0.113687 0.110 Uiso 1 1 calc R U . . .
C38 C 0.0918(7) 0.3616(8) 0.1819(5) 0.100(3) Uani 1 1 d . . . . .
H38A H 0.054300 0.318369 0.127657 0.150 Uiso 1 1 calc R U . . .
H38B H 0.128462 0.431102 0.188504 0.150 Uiso 1 1 calc R U . . .
H38C H 0.025012 0.352664 0.212691 0.150 Uiso 1 1 calc R U . . .
C39 C 0.1458(9) 0.2222(6) 0.1966(5) 0.104(3) Uani 1 1 d . . . . .
H39A H 0.076639 0.210044 0.225369 0.157 Uiso 1 1 calc R U . . .
H39B H 0.214577 0.207098 0.214833 0.157 Uiso 1 1 calc R U . . .
H39C H 0.112336 0.179554 0.141850 0.157 Uiso 1 1 calc R U . . .
C14 C 0.5436(10) 0.1748(6) 0.1772(5) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.592322 0.153909 0.206825 0.118 Uiso 1 1 calc R U . . .
H14B H 0.453599 0.151462 0.184438 0.118 Uiso 1 1 calc R U . . .
C44 C 0.5621(11) 0.8435(7) 0.1744(5) 0.102(3) Uani 1 1 d . . . . .
H44 H 0.608604 0.913258 0.192739 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7374(7) 0.3286(7) 0.1898(4) 0.086(2) Uani 1 1 d . . . . .
H18A H 0.767874 0.401191 0.204922 0.103 Uiso 1 1 calc R U . . .
H18B H 0.798011 0.316919 0.220004 0.103 Uiso 1 1 calc R U . . .
C17 C 0.7369(9) 0.2769(9) 0.1038(5) 0.106(3) Uani 1 1 d . . . . .
H17A H 0.825802 0.300451 0.094870 0.127 Uiso 1 1 calc R U . . .
H17B H 0.685141 0.295851 0.074209 0.127 Uiso 1 1 calc R U . . .
C15 C 0.5466(13) 0.1249(8) 0.0916(6) 0.126(4) Uani 1 1 d . . . . .
H15A H 0.514916 0.052101 0.075517 0.152 Uiso 1 1 calc R U . . .
H15B H 0.488033 0.137902 0.061085 0.152 Uiso 1 1 calc R U . . .
C16 C 0.6819(13) 0.1628(10) 0.0744(6) 0.131(4) Uani 1 1 d . . . . .
H16A H 0.678314 0.132718 0.018352 0.157 Uiso 1 1 calc R U . . .
H16B H 0.738560 0.142813 0.099628 0.157 Uiso 1 1 calc R U . . .
F3 F 0.8191(16) 1.0413(9) 0.3403(10) 0.103(2) Uani 0.3 1 d D . P A 2
F7 F 0.7580(15) 1.1580(11) 0.4223(8) 0.103(2) Uani 0.3 1 d D . P A 2
F2 F 0.9186(15) 1.1463(12) 0.2840(8) 0.103(2) Uani 0.3 1 d D . P A 2
F9 F 0.8538(16) 1.2645(9) 0.3680(10) 0.103(2) Uani 0.3 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 30 0.1818
30 24 -29 0.0191
-30 19 4 0.0327
5 -10 7 0.0431
-15 -6 5 0.0623
1 0 -10 0.1819
15 0 -2 0.0506
-12 30 -17 0.0416
-9 -15 14 0.0231
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 113.52(6) . . ?
N1 Cu1 P2 116.93(14) . . ?
N1 Cu1 P1 116.53(14) . . ?
N2 Cu1 P2 112.89(15) . . ?
N2 Cu1 P1 112.45(15) . . ?
N2 Cu1 N1 80.2(2) . . ?
C52 P2 Cu1 112.02(19) . . ?
C46 P2 Cu1 117.83(19) . . ?
C46 P2 C52 102.3(3) . . ?
C34 P2 Cu1 114.7(2) . . ?
C34 P2 C52 105.0(3) . . ?
C34 P2 C46 103.4(3) . . ?
C25 P1 Cu1 116.55(19) . . ?
C25 P1 C19 102.3(3) . . ?
C25 P1 C40 101.9(3) . . ?
C19 P1 Cu1 115.3(2) . . ?
C19 P1 C40 103.5(3) . . ?
C40 P1 Cu1 115.3(2) . . ?
F1 P3 F4 178.6(3) . . ?
F1 P3 F6 87.7(3) . . ?
F1 P3 F8 92.2(3) . . ?
F1 P3 F3 95.7(7) . . ?
F1 P3 F7 91.8(6) . . ?
F4 P3 F6 90.9(3) . . ?
F4 P3 F8 88.1(3) . . ?
F4 P3 F3 83.3(7) . . ?
F4 P3 F7 89.1(6) . . ?
F8 P3 F6 87.4(4) . . ?
F10 P3 F1 92.3(3) . . ?
F10 P3 F4 89.1(3) . . ?
F10 P3 F6 176.8(4) . . ?
F10 P3 F8 89.4(4) . . ?
F5 P3 F1 88.4(3) . . ?
F5 P3 F4 91.3(3) . . ?
F5 P3 F6 90.9(4) . . ?
F5 P3 F8 178.2(4) . . ?
F5 P3 F10 92.3(4) . . ?
F3 P3 F7 87.8(7) . . ?
F2 P3 F1 88.4(7) . . ?
F2 P3 F4 90.7(7) . . ?
F2 P3 F3 90.1(8) . . ?
F2 P3 F7 177.9(8) . . ?
F9 P3 F1 84.9(7) . . ?
F9 P3 F4 96.2(7) . . ?
F9 P3 F3 176.7(8) . . ?
F9 P3 F7 89.0(8) . . ?
F9 P3 F2 93.2(8) . . ?
C33 O1 C26 116.1(4) . . ?
C5 N1 Cu1 112.7(4) . . ?
C1 N1 Cu1 126.1(4) . . ?
C1 N1 C5 121.2(5) . . ?
C6 N2 Cu1 114.7(4) . . ?
C6 N2 C10 118.0(6) . . ?
C10 N2 Cu1 127.2(4) . . ?
C53 C52 P2 117.0(5) . . ?
C57 C52 P2 124.2(5) . . ?
C57 C52 C53 118.6(6) . . ?
C47 C46 P2 122.3(4) . . ?
C51 C46 P2 119.4(4) . . ?
C51 C46 C47 118.3(6) . . ?
C26 C27 C31 118.9(5) . . ?
C28 C27 C26 115.2(5) . . ?
C28 C27 C31 125.8(5) . . ?
N1 C5 C6 116.5(5) . . ?
N1 C5 C4 120.1(6) . . ?
C4 C5 C6 123.5(6) . . ?
O1 C33 C32 120.1(5) . . ?
O1 C33 C34 115.1(5) . . ?
C32 C33 C34 124.7(5) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C33 C32 C31 118.4(5) . . ?
C37 C32 C33 116.8(6) . . ?
C37 C32 C31 124.7(5) . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(6) . . ?
C48 C47 H47 119.6 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.7 . . ?
C33 C34 P2 117.6(4) . . ?
C35 C34 P2 126.2(5) . . ?
C35 C34 C33 116.0(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0(6) . . ?
C47 C48 H48 120.0 . . ?
C26 C25 P1 117.6(5) . . ?
C26 C25 C30 116.9(6) . . ?
C30 C25 P1 125.5(5) . . ?
O1 C26 C25 115.4(5) . . ?
C27 C26 O1 119.3(5) . . ?
C27 C26 C25 125.3(6) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C20 C19 P1 123.3(5) . . ?
C20 C19 C24 117.7(6) . . ?
C24 C19 P1 119.0(5) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C31 C32 108.5(5) . . ?
C27 C31 C38 107.6(5) . . ?
C27 C31 C39 110.6(6) . . ?
C32 C31 C38 107.8(6) . . ?
C32 C31 C39 111.2(6) . . ?
C39 C31 C38 110.9(7) . . ?
N2 C6 C5 115.8(6) . . ?
N2 C6 C7 120.7(6) . . ?
C7 C6 C5 123.5(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(6) . . ?
H11A C11 H11B 106.9 . . ?
C1 C11 H11A 107.4 . . ?
C1 C11 H11B 107.4 . . ?
C1 C11 C12 119.7(5) . . ?
C12 C11 H11A 107.4 . . ?
C12 C11 H11B 107.4 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
N1 C1 C11 116.3(5) . . ?
N1 C1 C2 119.9(6) . . ?
C2 C1 C11 123.7(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(6) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(6) . . ?
C36 C37 H37 119.8 . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C9 123.6(6) . . ?
C9 C10 H10 118.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C41 C40 P1 123.6(5) . . ?
C45 C40 P1 118.2(5) . . ?
C45 C40 C41 118.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.2(6) . . ?
C28 C29 H29 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C56 C55 C54 119.3(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(7) . . ?
C42 C41 H41 119.8 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C52 C57 H57 120.1 . . ?
C52 C57 C56 119.9(6) . . ?
C56 C57 H57 120.1 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.4(5) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.4(7) . . ?
C8 C9 H9 120.8 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(8) . . ?
C43 C42 H42 119.6 . . ?
C55 C56 C57 121.2(6) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C12 C13 H13 107.1 . . ?
C12 C13 C18 114.5(6) . . ?
C14 C13 C12 110.3(6) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C18 110.5(7) . . ?
C18 C13 H13 107.1 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.8(8) . . ?
C44 C45 H45 119.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.9(8) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.7(8) . . ?
C43 C44 H44 119.6 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C13 111.9(7) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 C16 112.5(8) . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.3(9) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 C17 110.1(8) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
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 P2 2.2669(17) . ?
Cu1 P1 2.2726(17) . ?
Cu1 N1 2.088(5) . ?
Cu1 N2 2.057(5) . ?
P2 C52 1.827(6) . ?
P2 C46 1.815(6) . ?
P2 C34 1.811(6) . ?
P1 C25 1.818(7) . ?
P1 C19 1.824(7) . ?
P1 C40 1.841(7) . ?
P3 F1 1.578(4) . ?
P3 F4 1.578(4) . ?
P3 F6 1.598(7) . ?
P3 F8 1.591(7) . ?
P3 F10 1.564(7) . ?
P3 F5 1.558(7) . ?
P3 F3 1.601(11) . ?
P3 F7 1.611(11) . ?
P3 F2 1.575(11) . ?
P3 F9 1.567(11) . ?
O1 C33 1.385(6) . ?
O1 C26 1.391(7) . ?
N1 C5 1.362(8) . ?
N1 C1 1.336(7) . ?
N2 C6 1.346(8) . ?
N2 C10 1.355(8) . ?
C52 C53 1.398(8) . ?
C52 C57 1.381(8) . ?
C46 C47 1.400(8) . ?
C46 C51 1.394(8) . ?
C27 C26 1.390(8) . ?
C27 C28 1.388(8) . ?
C27 C31 1.522(8) . ?
C5 C6 1.476(8) . ?
C5 C4 1.377(8) . ?
C33 C32 1.385(8) . ?
C33 C34 1.403(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.377(8) . ?
C50 C51 1.385(8) . ?
C32 C31 1.524(8) . ?
C32 C37 1.384(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.384(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(8) . ?
C51 H51 0.9300 . ?
C34 C35 1.401(8) . ?
C48 H48 0.9300 . ?
C25 C26 1.394(8) . ?
C25 C30 1.397(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(9) . ?
C19 C20 1.386(8) . ?
C19 C24 1.391(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(9) . ?
C31 C38 1.539(10) . ?
C31 C39 1.537(9) . ?
C6 C7 1.392(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(9) . ?
C36 C35 1.377(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C1 1.476(9) . ?
C11 C12 1.534(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.383(8) . ?
C1 C2 1.396(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(9) . ?
C3 C2 1.364(9) . ?
C37 H37 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.360(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.381(9) . ?
C40 C45 1.367(9) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.367(9) . ?
C55 H55 0.9300 . ?
C55 C54 1.382(10) . ?
C55 C56 1.366(9) . ?
C4 H4 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.386(10) . ?
C2 H2 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.398(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.517(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(10) . ?
C54 H54 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.366(12) . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.377(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(10) . ?
C13 H13 0.9800 . ?
C13 C14 1.517(10) . ?
C13 C18 1.533(10) . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.394(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.353(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.507(12) . ?
C44 H44 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.508(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.510(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
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 P2 C52 C53 -69.7(5) . . . . ?
Cu1 P2 C52 C57 105.0(5) . . . . ?
Cu1 P2 C46 C47 162.7(4) . . . . ?
Cu1 P2 C46 C51 -16.9(5) . . . . ?
Cu1 P2 C34 C33 -47.7(5) . . . . ?
Cu1 P2 C34 C35 127.3(5) . . . . ?
Cu1 P1 C25 C26 43.4(5) . . . . ?
Cu1 P1 C25 C30 -132.7(5) . . . . ?
Cu1 P1 C19 C20 -151.1(5) . . . . ?
Cu1 P1 C19 C24 29.1(6) . . . . ?
Cu1 P1 C40 C41 -126.0(5) . . . . ?
Cu1 P1 C40 C45 53.7(6) . . . . ?
Cu1 N1 C5 C6 2.2(6) . . . . ?
Cu1 N1 C5 C4 -177.3(5) . . . . ?
Cu1 N1 C1 C11 -5.5(8) . . . . ?
Cu1 N1 C1 C2 178.1(4) . . . . ?
Cu1 N2 C6 C5 -1.0(7) . . . . ?
Cu1 N2 C6 C7 179.6(5) . . . . ?
Cu1 N2 C10 C9 -177.9(5) . . . . ?
P2 C52 C53 C54 175.7(5) . . . . ?
P2 C52 C57 C56 -174.9(5) . . . . ?
P2 C46 C47 C48 -179.8(5) . . . . ?
P2 C46 C51 C50 179.7(4) . . . . ?
P2 C34 C35 C36 -174.6(5) . . . . ?
P1 C25 C26 O1 6.8(7) . . . . ?
P1 C25 C26 C27 -175.0(5) . . . . ?
P1 C25 C30 C29 176.6(5) . . . . ?
P1 C19 C20 C21 -179.1(6) . . . . ?
P1 C19 C24 C23 179.0(6) . . . . ?
P1 C40 C41 C42 -180.0(5) . . . . ?
P1 C40 C45 C44 180.0(6) . . . . ?
O1 C33 C32 C31 -3.5(9) . . . . ?
O1 C33 C32 C37 -179.9(5) . . . . ?
O1 C33 C34 P2 -4.4(7) . . . . ?
O1 C33 C34 C35 -179.8(5) . . . . ?
N1 C5 C6 N2 -0.9(8) . . . . ?
N1 C5 C6 C7 178.5(6) . . . . ?
N1 C5 C4 C3 -1.2(10) . . . . ?
N1 C1 C2 C3 -0.7(10) . . . . ?
N2 C6 C7 C8 -1.5(10) . . . . ?
N2 C10 C9 C8 -1.8(11) . . . . ?
C52 P2 C46 C47 39.4(5) . . . . ?
C52 P2 C46 C51 -140.2(5) . . . . ?
C52 P2 C34 C33 75.7(5) . . . . ?
C52 P2 C34 C35 -109.3(6) . . . . ?
C52 C53 C54 C55 -0.6(11) . . . . ?
C52 C57 C56 C55 -0.3(10) . . . . ?
C46 P2 C52 C53 57.4(5) . . . . ?
C46 P2 C52 C57 -127.8(5) . . . . ?
C46 P2 C34 C33 -177.3(4) . . . . ?
C46 P2 C34 C35 -2.4(6) . . . . ?
C46 C47 C48 C49 0.2(9) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C5 N1 C1 C11 176.0(5) . . . . ?
C5 N1 C1 C2 -0.5(9) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C33 O1 C26 C27 35.9(7) . . . . ?
C33 O1 C26 C25 -145.8(5) . . . . ?
C33 C32 C31 C27 33.9(8) . . . . ?
C33 C32 C31 C38 -82.4(7) . . . . ?
C33 C32 C31 C39 155.8(6) . . . . ?
C33 C32 C37 C36 -1.2(9) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C50 C49 C48 C47 -0.1(9) . . . . ?
C32 C33 C34 P2 174.6(5) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C49 C50 C51 C46 0.0(9) . . . . ?
C47 C46 C51 C50 0.1(8) . . . . ?
C51 C46 C47 C48 -0.2(8) . . . . ?
C51 C50 C49 C48 0.0(9) . . . . ?
C34 P2 C52 C53 165.2(5) . . . . ?
C34 P2 C52 C57 -20.1(6) . . . . ?
C34 P2 C46 C47 -69.5(5) . . . . ?
C34 P2 C46 C51 110.9(5) . . . . ?
C34 C33 C32 C31 177.6(6) . . . . ?
C34 C33 C32 C37 1.2(9) . . . . ?
C25 P1 C19 C20 81.4(6) . . . . ?
C25 P1 C19 C24 -98.4(6) . . . . ?
C25 P1 C40 C41 1.2(6) . . . . ?
C25 P1 C40 C45 -179.1(6) . . . . ?
C25 C30 C29 C28 -1.8(10) . . . . ?
C26 O1 C33 C32 -33.2(7) . . . . ?
C26 O1 C33 C34 145.8(5) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C26 C27 C31 C32 -31.2(8) . . . . ?
C26 C27 C31 C38 85.2(7) . . . . ?
C26 C27 C31 C39 -153.5(6) . . . . ?
C26 C25 C30 C29 0.4(9) . . . . ?
C30 C25 C26 O1 -176.7(5) . . . . ?
C30 C25 C26 C27 1.6(9) . . . . ?
C19 P1 C25 C26 170.1(5) . . . . ?
C19 P1 C25 C30 -6.1(6) . . . . ?
C19 P1 C40 C41 107.1(6) . . . . ?
C19 P1 C40 C45 -73.2(6) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
C19 C24 C23 C22 1.0(12) . . . . ?
C28 C27 C26 O1 176.2(5) . . . . ?
C28 C27 C26 C25 -1.9(9) . . . . ?
C28 C27 C31 C32 151.0(6) . . . . ?
C28 C27 C31 C38 -92.6(8) . . . . ?
C28 C27 C31 C39 28.7(9) . . . . ?
C31 C27 C26 O1 -1.8(8) . . . . ?
C31 C27 C26 C25 -180.0(6) . . . . ?
C31 C27 C28 C29 178.3(6) . . . . ?
C31 C32 C37 C36 -177.3(6) . . . . ?
C6 N2 C10 C9 2.1(10) . . . . ?
C6 C5 C4 C3 179.3(6) . . . . ?
C6 C7 C8 C9 1.8(11) . . . . ?
C11 C1 C2 C3 -176.9(6) . . . . ?
C11 C12 C13 C14 -175.3(6) . . . . ?
C11 C12 C13 C18 59.3(8) . . . . ?
C53 C52 C57 C56 -0.3(10) . . . . ?
C1 N1 C5 C6 -179.0(5) . . . . ?
C1 N1 C5 C4 1.4(9) . . . . ?
C1 C11 C12 C13 -82.1(8) . . . . ?
C37 C32 C31 C27 -150.0(6) . . . . ?
C37 C32 C31 C38 93.6(8) . . . . ?
C37 C32 C31 C39 -28.1(9) . . . . ?
C37 C36 C35 C34 -0.5(10) . . . . ?
C10 N2 C6 C5 179.0(5) . . . . ?
C10 N2 C6 C7 -0.4(9) . . . . ?
C10 C9 C8 C7 -0.2(11) . . . . ?
C35 C36 C37 C32 0.9(10) . . . . ?
C40 P1 C25 C26 -83.0(5) . . . . ?
C40 P1 C25 C30 100.8(6) . . . . ?
C40 P1 C19 C20 -24.2(6) . . . . ?
C40 P1 C19 C24 156.0(5) . . . . ?
C40 C41 C42 C43 0.3(11) . . . . ?
C40 C45 C44 C43 -0.4(13) . . . . ?
C4 C5 C6 N2 178.6(6) . . . . ?
C4 C5 C6 C7 -2.0(10) . . . . ?
C4 C3 C2 C1 1.0(11) . . . . ?
C41 C40 C45 C44 -0.3(11) . . . . ?
C41 C42 C43 C44 -1.0(12) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C57 C52 C53 C54 0.7(10) . . . . ?
C20 C19 C24 C23 -0.7(11) . . . . ?
C20 C21 C22 C23 1.1(13) . . . . ?
C12 C11 C1 N1 156.2(5) . . . . ?
C12 C11 C1 C2 -27.5(9) . . . . ?
C12 C13 C14 C15 -179.5(8) . . . . ?
C12 C13 C18 C17 177.2(7) . . . . ?
C24 C19 C20 C21 0.6(11) . . . . ?
C54 C55 C56 C57 0.4(11) . . . . ?
C42 C43 C44 C45 1.0(13) . . . . ?
C56 C55 C54 C53 0.0(11) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C13 C14 C15 C16 54.6(12) . . . . ?
C13 C18 C17 C16 -55.0(10) . . . . ?
C45 C40 C41 C42 0.3(10) . . . . ?
C14 C13 C18 C17 52.0(9) . . . . ?
C14 C15 C16 C17 -55.0(12) . . . . ?
C18 C13 C14 C15 -51.9(10) . . . . ?
C18 C17 C16 C15 55.7(11) . . . . ?
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 0.000 406.9 104.2 '2.4 C4H10O1'
