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#$Date: 2022-08-13 02:01:20 +0300 (Sat, 13 Aug 2022) $
#$Revision: 277228 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710952.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_7710952
loop_
_publ_author_name
'Wöhler, Jannika'
'Meyer, Marco'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 The effects of introducing terminal alkenyl substituents into the
 2,2'-bipyridine domain in [Cu(NN)(PP)]+ coordination compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01799G
_journal_year                    2022
_chemical_formula_moiety         'C54 H48 Cu N2 O P2, F6 P, 1[CH2Cl2]'
_chemical_formula_sum            'C55 H50 Cl2 Cu F6 N2 O P3'
_chemical_formula_weight         1096.32
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-05-06 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.521(3)
_cell_angle_beta                 98.067(4)
_cell_angle_gamma                110.792(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9227(5)
_cell_length_b                   13.4650(6)
_cell_length_c                   18.5972(8)
_cell_measurement_reflns_used    78381
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.61
_cell_measurement_theta_min      2.54
_cell_volume                     2613.8(2)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_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 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40293
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.389
_diffrn_reflns_theta_min         2.537
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.2058
_exptl_absorpt_correction_T_min  0.0710
_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_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9708
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0750
_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)+(0.1428P)²+1.9527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8577
_reflns_number_total             9708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01799g2.cif
_cod_data_source_block           woj057_150k
_cod_database_code               7710952
_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   0.822
_shelx_estimated_absorpt_t_min   0.529
_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
2. Restrained distances
 C58-C15 \\sim C14-C13 \\sim C21-C19 \\sim C20-C19
 with sigma of 0.02
 C21-C19 \\sim C20-C19 \\sim C14-C13 \\sim C58-C15
 with sigma of 0.005
3. Others
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5) H11D(0.5) H19A(0.5) H19(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15(0.5) C13(0.5) H13(0.5) C58(0.5) H58A(0.5) H58B(0.5)
4.a Riding coordinates:
 C58(H58A,H58B)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D), C17(H17A,H17B), C18(H18A,H18B), C12(H12A,
 H12B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C53(H53), C44(H44), C39(H39), C47(H47), C51(H51),
 C48(H48), C36(H36), C43(H43), C38(H38), C23(H23), C49(H49), C7(H7), C27(H27),
 C37(H37), C50(H50), C54(H54), C26(H26), C9(H9), C8(H8), C57(H57), C29(H29),
 C33(H33), C31(H31), C30(H30), C24(H24), C4(H4), C55(H55), C2(H2), C25(H25),
 C32(H32), C3(H3), C56(H56), C19(H19A), C19(H19), C15(H15), C13(H13)
4.d X=CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C14(H14A,H14B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-08-17
_olex2_date_sample_submission    2021-07-18
_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 WOJ057_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 0.34496(4) 0.59849(4) 0.30502(3) 0.03917(18) Uani 1 1 d . . . . .
P1 P 0.17002(8) 0.62103(6) 0.25975(5) 0.0380(2) Uani 1 1 d . . . . .
P2 P 0.39857(8) 0.49647(6) 0.20860(4) 0.0376(2) Uani 1 1 d . . . . .
P3 P 0.02773(10) 0.05873(8) 0.32432(6) 0.0545(3) Uani 1 1 d . . . . .
O1 O 0.3086(2) 0.62921(18) 0.13727(12) 0.0396(5) Uani 1 1 d . . . . .
F1 F -0.1035(2) 0.0661(2) 0.31318(16) 0.0725(7) Uani 1 1 d . . . . .
F4 F 0.1597(2) 0.0508(2) 0.33623(17) 0.0731(7) Uani 1 1 d . . . . .
F6 F 0.0860(3) 0.1736(2) 0.39440(15) 0.0741(7) Uani 1 1 d . . . . .
F3 F -0.0068(3) -0.0068(2) 0.38359(17) 0.0766(7) Uani 1 1 d . . . . .
F2 F 0.0634(3) 0.1279(2) 0.26707(16) 0.0788(8) Uani 1 1 d . . . . .
N2 N 0.5088(3) 0.7403(2) 0.37252(16) 0.0410(6) Uani 1 1 d . . . . .
F5 F -0.0292(3) -0.0558(2) 0.25575(18) 0.0876(9) Uani 1 1 d . . . . .
N1 N 0.3554(3) 0.5718(2) 0.41277(16) 0.0424(6) Uani 1 1 d . . . . .
C40 C 0.2388(3) 0.5166(3) 0.09511(18) 0.0390(7) Uani 1 1 d . . . . .
C41 C 0.1411(3) 0.4818(3) 0.03261(19) 0.0431(7) Uani 1 1 d . . . . .
H41 H 0.116303 0.534771 0.017414 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5404(3) 0.5756(3) 0.18528(18) 0.0395(7) Uani 1 1 d . . . . .
C45 C 0.2795(3) 0.4412(3) 0.11873(18) 0.0385(7) Uani 1 1 d . . . . .
C22 C 0.0290(3) 0.4984(3) 0.19883(19) 0.0434(7) Uani 1 1 d . . . . .
C35 C 0.2516(3) 0.7047(2) 0.14455(19) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.5544(3) 0.7251(3) 0.43807(19) 0.0447(7) Uani 1 1 d . . . . .
C34 C 0.1872(3) 0.7146(3) 0.20123(19) 0.0406(7) Uani 1 1 d . . . . .
C52 C 0.4209(3) 0.3715(3) 0.21525(19) 0.0421(7) Uani 1 1 d . . . . .
C42 C 0.0788(3) 0.3672(3) -0.00814(19) 0.0444(7) Uani 1 1 d . . . . .
H42 H 0.009671 0.341446 -0.050720 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3461(3) 0.3038(3) 0.2505(2) 0.0470(8) Uani 1 1 d . . . . .
H53 H 0.287413 0.325247 0.272285 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2163(3) 0.3271(3) 0.0760(2) 0.0433(7) Uani 1 1 d . . . . .
H44 H 0.241492 0.273738 0.090257 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1430(3) 0.7993(3) 0.2114(2) 0.0439(7) Uani 1 1 d . . . . .
H39 H 0.098420 0.808574 0.249267 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6486(3) 0.6356(3) 0.24431(19) 0.0431(7) Uani 1 1 d . . . . .
H47 H 0.647303 0.631736 0.294521 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5446(3) 0.5807(3) 0.1119(2) 0.0464(8) Uani 1 1 d . . . . .
H51 H 0.471898 0.540536 0.070764 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7575(3) 0.7004(3) 0.2311(2) 0.0465(8) Uani 1 1 d . . . . .
H48 H 0.830094 0.741752 0.272292 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5850(3) 0.8212(3) 0.3499(2) 0.0445(7) Uani 1 1 d . . . . .
C36 C 0.2722(3) 0.7740(3) 0.1001(2) 0.0457(7) Uani 1 1 d . . . . .
H36 H 0.316326 0.764754 0.061956 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1197(4) 0.6888(3) 0.3400(2) 0.0451(7) Uani 1 1 d . . . . .
C43 C 0.1174(3) 0.2914(3) 0.0133(2) 0.0467(8) Uani 1 1 d . . . . .
H43 H 0.075643 0.213657 -0.015331 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1629(4) 0.8697(3) 0.1672(2) 0.0472(8) Uani 1 1 d . . . . .
H38 H 0.131786 0.926462 0.175149 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0243(4) 0.3910(3) 0.1875(2) 0.0482(8) Uani 1 1 d . . . . .
H23 H 0.094836 0.381451 0.209922 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4649(4) 0.6417(3) 0.4637(2) 0.0468(8) Uani 1 1 d . . . . .
C49 C 0.7613(3) 0.7053(3) 0.1579(2) 0.0487(8) Uani 1 1 d . . . . .
H49 H 0.836131 0.749970 0.148545 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6771(4) 0.7860(3) 0.4791(2) 0.0535(9) Uani 1 1 d . . . . .
H7 H 0.707844 0.771924 0.523732 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0741(3) 0.5109(3) 0.1648(2) 0.0506(8) Uani 1 1 d . . . . .
H27 H -0.071747 0.583944 0.171289 0.061 Uiso 1 1 calc R U . . .
C37 C 0.2271(4) 0.8587(3) 0.1119(2) 0.0500(8) Uani 1 1 d . . . . .
H37 H 0.240838 0.907632 0.082062 0.060 Uiso 1 1 calc R U . . .
C50 C 0.6550(4) 0.6445(3) 0.0987(2) 0.0526(9) Uani 1 1 d . . . . .
H50 H 0.657546 0.646374 0.048231 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5321(4) 0.8398(3) 0.2780(2) 0.0504(8) Uani 1 1 d . . . . .
H11A H 0.468068 0.767835 0.241592 0.060 Uiso 0.5 1 calc R U P A 1
H11B H 0.598659 0.868400 0.252602 0.060 Uiso 0.5 1 calc R U P A 1
H11C H 0.443574 0.787211 0.258113 0.060 Uiso 0.5 1 calc R U P B 2
H11D H 0.575460 0.820196 0.238570 0.060 Uiso 0.5 1 calc R U P B 2
C1 C 0.2685(4) 0.4977(3) 0.4344(2) 0.0494(8) Uani 1 1 d . . . . .
C54 C 0.3561(4) 0.2053(3) 0.2541(2) 0.0542(9) Uani 1 1 d . . . . .
H54 H 0.303784 0.159369 0.277656 0.065 Uiso 1 1 calc R U . . .
C26 C -0.1800(4) 0.4177(4) 0.1217(2) 0.0623(11) Uani 1 1 d . . . . .
H26 H -0.250297 0.427024 0.098548 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7073(4) 0.8863(3) 0.3900(2) 0.0520(8) Uani 1 1 d . . . . .
H9 H 0.758251 0.943351 0.373034 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1450(4) 0.4268(3) 0.3786(2) 0.0521(8) Uani 1 1 d . . . . .
H17A H 0.139440 0.349595 0.357258 0.063 Uiso 1 1 calc R U . . .
H17B H 0.138582 0.457033 0.335593 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7545(4) 0.8673(3) 0.4548(2) 0.0538(9) Uani 1 1 d . . . . .
H8 H 0.838927 0.909651 0.482341 0.065 Uiso 1 1 calc R U . . .
C57 C 0.5087(5) 0.3406(4) 0.1858(3) 0.0642(11) Uani 1 1 d . . . . .
H57 H 0.562809 0.386774 0.163208 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0015(4) 0.6586(3) 0.3446(2) 0.0529(9) Uani 1 1 d . . . . .
H29 H -0.066231 0.597686 0.304792 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2130(4) 0.7749(3) 0.3999(2) 0.0588(10) Uani 1 1 d . . . . .
H33 H 0.297115 0.793759 0.398287 0.071 Uiso 1 1 calc R U . . .
C31 C 0.0648(5) 0.8055(4) 0.4658(2) 0.0679(12) Uani 1 1 d . . . . .
H31 H 0.045841 0.846498 0.508303 0.082 Uiso 1 1 calc R U . . .
C30 C -0.0290(4) 0.7176(4) 0.4079(2) 0.0603(10) Uani 1 1 d . . . . .
H30 H -0.112619 0.696995 0.411037 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0825(4) 0.2973(3) 0.1439(2) 0.0630(11) Uani 1 1 d . . . . .
H24 H -0.084951 0.224038 0.136144 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4912(4) 0.6379(4) 0.5377(2) 0.0611(10) Uani 1 1 d . . . . .
H4 H 0.568418 0.688341 0.572996 0.073 Uiso 1 1 calc R U . . .
C55 C 0.4417(5) 0.1750(3) 0.2236(3) 0.0637(11) Uani 1 1 d . . . . .
H55 H 0.449019 0.107780 0.226024 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2943(5) 0.4891(4) 0.5080(3) 0.0686(11) Uani 1 1 d . . . . .
H2 H 0.234908 0.433511 0.522045 0.082 Uiso 1 1 calc R U . . .
C25 C -0.1850(4) 0.3114(4) 0.1118(2) 0.0670(12) Uani 1 1 d . . . . .
H25 H -0.258985 0.247699 0.082803 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1852(5) 0.8337(4) 0.4620(3) 0.0716(12) Uani 1 1 d . . . . .
H32 H 0.249940 0.893931 0.502246 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4045(5) 0.5604(5) 0.5593(3) 0.0739(13) Uani 1 1 d . . . . .
H3 H 0.421296 0.556507 0.609776 0.089 Uiso 1 1 calc R U . . .
C56 C 0.5170(5) 0.2416(4) 0.1896(4) 0.0805(16) Uani 1 1 d . . . . .
H56 H 0.575870 0.219674 0.168324 0.097 Uiso 1 1 calc R U . . .
C18 C 0.0364(5) 0.4219(5) 0.4139(3) 0.0741(13) Uani 1 1 d . . . . .
H18A H 0.041700 0.390115 0.456246 0.089 Uiso 1 1 calc R U . . .
H18B H 0.042760 0.499199 0.436223 0.089 Uiso 1 1 calc R U . . .
C19 C -0.0854(5) 0.3534(6) 0.3579(3) 0.101(2) Uani 1 1 d D . . . .
H19A H -0.090535 0.282634 0.328185 0.122 Uiso 0.5 1 calc R U P C 2
H19 H -0.084637 0.346338 0.305890 0.122 Uiso 0.5 1 calc R U P D 1
C12 C 0.4737(12) 0.9263(8) 0.2999(6) 0.068(3) Uani 0.5 1 d . . P E 1
H12A H 0.432710 0.931722 0.251800 0.082 Uiso 0.5 1 calc R U P E 1
H12B H 0.408066 0.895676 0.325405 0.082 Uiso 0.5 1 calc R U P E 1
C20 C -0.1808(8) 0.3660(9) 0.3408(6) 0.075(2) Uiso 0.5 1 d D . P F 2
H20A H -0.186731 0.433631 0.366672 0.090 Uiso 0.5 1 calc R U P F 2
H20B H -0.249225 0.308081 0.301474 0.090 Uiso 0.5 1 calc R U P F 2
C21 C -0.1867(9) 0.3046(11) 0.3680(9) 0.108(4) Uiso 0.5 1 d D . P F 1
H21A H -0.195141 0.307601 0.418465 0.129 Uiso 0.5 1 calc R U P F 1
H21B H -0.257127 0.263520 0.325416 0.129 Uiso 0.5 1 calc R U P F 1
C16 C 0.5412(10) 0.9579(7) 0.2875(5) 0.0531(19) Uani 0.5 1 d . . P E 2
H16A H 0.628972 1.011977 0.309006 0.064 Uiso 0.5 1 calc R U P E 2
H16B H 0.511857 0.963285 0.236726 0.064 Uiso 0.5 1 calc R U P E 2
C14 C 0.5328(16) 1.0964(13) 0.4029(8) 0.098(4) Uiso 0.5 1 d D . P E 1
H14A H 0.455044 1.066991 0.414525 0.118 Uiso 0.5 1 calc R U P E 1
H14B H 0.592104 1.169848 0.432555 0.118 Uiso 0.5 1 calc R U P E 1
C15 C 0.4643(10) 0.9878(8) 0.3403(5) 0.060(2) Uani 0.5 1 d D . P E 2
H15 H 0.379023 0.938127 0.322543 0.072 Uiso 0.5 1 calc R U P E 2
C13 C 0.5566(12) 1.0398(9) 0.3497(6) 0.085(3) Uani 0.5 1 d D . P E 1
H13 H 0.635369 1.072349 0.339899 0.102 Uiso 0.5 1 calc R U P E 1
C58 C 0.4881(15) 1.0624(11) 0.4011(6) 0.091(4) Uiso 0.5 1 d D . P E 2
H58A H 0.429898 1.065952 0.422826 0.110 Uiso 0.5 1 d R U P E 2
H58B H 0.563158 1.111132 0.422076 0.110 Uiso 0.5 1 d R U P E 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -17 30 0.3859
-1 30 -29 0.1272
8 -30 19 0.2402
15 1 -1 0.1414
-30 -2 1 0.1151
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 111.65(3) . . ?
N2 Cu1 P1 120.19(8) . . ?
N2 Cu1 P2 107.25(8) . . ?
N1 Cu1 P1 113.91(8) . . ?
N1 Cu1 P2 121.07(8) . . ?
N1 Cu1 N2 79.50(11) . . ?
C22 P1 Cu1 120.26(11) . . ?
C34 P1 Cu1 115.89(11) . . ?
C34 P1 C22 100.85(15) . . ?
C28 P1 Cu1 110.30(12) . . ?
C28 P1 C22 104.76(16) . . ?
C28 P1 C34 102.84(15) . . ?
C46 P2 Cu1 115.11(10) . . ?
C45 P2 Cu1 110.68(10) . . ?
C45 P2 C46 104.05(14) . . ?
C45 P2 C52 102.24(15) . . ?
C52 P2 Cu1 120.45(11) . . ?
C52 P2 C46 102.38(15) . . ?
F1 P3 F4 179.43(17) . . ?
F1 P3 F6 90.34(15) . . ?
F6 P3 F4 89.56(15) . . ?
F3 P3 F1 89.80(15) . . ?
F3 P3 F4 89.64(15) . . ?
F3 P3 F6 88.69(17) . . ?
F3 P3 F2 178.22(17) . . ?
F2 P3 F1 89.94(16) . . ?
F2 P3 F4 90.62(16) . . ?
F2 P3 F6 89.56(16) . . ?
F5 P3 F1 90.18(16) . . ?
F5 P3 F4 89.91(16) . . ?
F5 P3 F6 179.14(18) . . ?
F5 P3 F3 90.63(18) . . ?
F5 P3 F2 91.13(18) . . ?
C40 O1 C35 119.4(2) . . ?
C6 N2 Cu1 110.9(2) . . ?
C10 N2 Cu1 128.1(2) . . ?
C10 N2 C6 118.1(3) . . ?
C5 N1 Cu1 112.1(2) . . ?
C1 N1 Cu1 128.3(2) . . ?
C1 N1 C5 119.6(3) . . ?
O1 C40 C45 115.0(3) . . ?
C41 C40 O1 122.5(3) . . ?
C41 C40 C45 122.4(3) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C47 C46 P2 118.3(2) . . ?
C51 C46 P2 123.1(3) . . ?
C51 C46 C47 118.6(3) . . ?
C40 C45 P2 117.8(2) . . ?
C44 C45 P2 124.4(3) . . ?
C44 C45 C40 117.5(3) . . ?
C23 C22 P1 119.8(3) . . ?
C27 C22 P1 121.3(3) . . ?
C27 C22 C23 118.9(3) . . ?
C34 C35 O1 119.2(3) . . ?
C36 C35 O1 117.8(3) . . ?
C36 C35 C34 122.7(3) . . ?
N2 C6 C5 116.1(3) . . ?
N2 C6 C7 121.7(3) . . ?
C7 C6 C5 122.2(3) . . ?
C35 C34 P1 119.0(2) . . ?
C35 C34 C39 116.9(3) . . ?
C39 C34 P1 124.1(3) . . ?
C53 C52 P2 118.8(3) . . ?
C57 C52 P2 122.5(3) . . ?
C57 C52 C53 118.7(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 H47 119.4 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
N2 C10 C11 117.7(3) . . ?
N2 C10 C9 122.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C29 C28 P1 124.9(3) . . ?
C29 C28 C33 119.2(3) . . ?
C33 C28 P1 115.9(3) . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
N1 C5 C6 117.2(3) . . ?
N1 C5 C4 121.5(4) . . ?
C4 C5 C6 121.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 H49 120.4 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37 120.4 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 H11C 108.4 . . ?
C10 C11 H11D 108.4 . . ?
C10 C11 C12 109.3(4) . . ?
C10 C11 C16 115.7(4) . . ?
H11A C11 H11B 108.3 . . ?
H11C C11 H11D 107.4 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C16 C11 H11C 108.4 . . ?
C16 C11 H11D 108.4 . . ?
N1 C1 C17 118.5(3) . . ?
N1 C1 C2 120.1(4) . . ?
C2 C1 C17 121.4(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C1 C17 H17A 108.9 . . ?
C1 C17 H17B 108.9 . . ?
C1 C17 C18 113.4(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C52 C57 H57 120.2 . . ?
C52 C57 C56 119.6(4) . . ?
C56 C57 H57 120.2 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.1(4) . . ?
C55 C56 H56 119.4 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.0(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 112.3 . . ?
C18 C19 H19 114.9 . . ?
C20 C19 C18 135.3(9) . . ?
C20 C19 H19A 112.3 . . ?
C21 C19 C18 130.2(9) . . ?
C21 C19 H19 114.9 . . ?
C11 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 C11 117.4(9) . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C19 C21 H21A 120.0 . . ?
C19 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 C11 110.8(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H14A C14 H14B 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
C16 C15 H15 113.1 . . ?
C58 C15 C16 133.9(13) . . ?
C58 C15 H15 113.1 . . ?
C12 C13 H13 117.4 . . ?
C14 C13 C12 125.3(16) . . ?
C14 C13 H13 117.4 . . ?
C15 C58 H58A 120.1 . . ?
C15 C58 H58B 119.9 . . ?
H58A C58 H58B 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 2.2883(9) . ?
Cu1 P2 2.2849(9) . ?
Cu1 N2 2.121(3) . ?
Cu1 N1 2.117(3) . ?
P1 C22 1.842(4) . ?
P1 C34 1.839(4) . ?
P1 C28 1.838(3) . ?
P2 C46 1.828(3) . ?
P2 C45 1.823(3) . ?
P2 C52 1.826(3) . ?
P3 F1 1.590(3) . ?
P3 F4 1.603(3) . ?
P3 F6 1.596(3) . ?
P3 F3 1.588(3) . ?
P3 F2 1.589(3) . ?
P3 F5 1.579(3) . ?
O1 C40 1.390(4) . ?
O1 C35 1.401(4) . ?
N2 C6 1.358(4) . ?
N2 C10 1.350(4) . ?
N1 C5 1.349(5) . ?
N1 C1 1.347(5) . ?
C40 C41 1.374(5) . ?
C40 C45 1.404(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(5) . ?
C46 C47 1.393(5) . ?
C46 C51 1.391(5) . ?
C45 C44 1.399(4) . ?
C22 C23 1.387(5) . ?
C22 C27 1.387(5) . ?
C35 C34 1.395(5) . ?
C35 C36 1.377(5) . ?
C6 C5 1.479(5) . ?
C6 C7 1.384(5) . ?
C34 C39 1.400(4) . ?
C52 C53 1.393(5) . ?
C52 C57 1.387(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(5) . ?
C10 C11 1.514(5) . ?
C10 C9 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(5) . ?
C28 C29 1.376(6) . ?
C28 C33 1.382(5) . ?
C43 H43 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.374(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C5 C4 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.378(5) . ?
C37 H37 0.9500 . ?
C50 H50 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.557(12) . ?
C11 C16 1.517(8) . ?
C1 C17 1.493(6) . ?
C1 C2 1.404(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.520(6) . ?
C8 H8 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.389(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.381(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(7) . ?
C31 C32 1.364(7) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(7) . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C3 H3 0.9500 . ?
C56 H56 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.479(8) . ?
C19 H19A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.219(7) . ?
C19 C21 1.220(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.460(14) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.511(13) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C14 C13 1.222(7) . ?
C15 H15 0.9500 . ?
C15 C58 1.228(7) . ?
C13 H13 0.9500 . ?
C58 H58A 0.8601 . ?
C58 H58B 0.8600 . ?
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 C22 C23 7.3(3) . . . . ?
Cu1 P1 C22 C27 -173.8(2) . . . . ?
Cu1 P1 C34 C35 44.9(3) . . . . ?
Cu1 P1 C34 C39 -132.9(3) . . . . ?
Cu1 P1 C28 C29 -138.3(3) . . . . ?
Cu1 P1 C28 C33 40.4(3) . . . . ?
Cu1 P2 C46 C47 54.3(3) . . . . ?
Cu1 P2 C46 C51 -124.1(3) . . . . ?
Cu1 P2 C45 C40 50.5(3) . . . . ?
Cu1 P2 C45 C44 -122.1(3) . . . . ?
Cu1 P2 C52 C53 35.1(3) . . . . ?
Cu1 P2 C52 C57 -145.6(3) . . . . ?
Cu1 N2 C6 C5 -22.2(3) . . . . ?
Cu1 N2 C6 C7 159.1(3) . . . . ?
Cu1 N2 C10 C11 22.9(4) . . . . ?
Cu1 N2 C10 C9 -157.4(3) . . . . ?
Cu1 N1 C5 C6 2.0(4) . . . . ?
Cu1 N1 C5 C4 -179.6(3) . . . . ?
Cu1 N1 C1 C17 -3.2(5) . . . . ?
Cu1 N1 C1 C2 177.5(3) . . . . ?
P1 C22 C23 C24 177.9(3) . . . . ?
P1 C22 C27 C26 -177.7(3) . . . . ?
P1 C34 C39 C38 177.6(3) . . . . ?
P1 C28 C29 C30 -178.9(3) . . . . ?
P1 C28 C33 C32 178.1(4) . . . . ?
P2 C46 C47 C48 -177.5(2) . . . . ?
P2 C46 C51 C50 178.5(3) . . . . ?
P2 C45 C44 C43 172.4(3) . . . . ?
P2 C52 C53 C54 177.3(3) . . . . ?
P2 C52 C57 C56 -177.0(4) . . . . ?
O1 C40 C41 C42 177.7(3) . . . . ?
O1 C40 C45 P2 9.8(4) . . . . ?
O1 C40 C45 C44 -177.0(3) . . . . ?
O1 C35 C34 P1 -4.4(4) . . . . ?
O1 C35 C34 C39 173.6(3) . . . . ?
O1 C35 C36 C37 -173.3(3) . . . . ?
N2 C6 C5 N1 14.1(4) . . . . ?
N2 C6 C5 C4 -164.3(3) . . . . ?
N2 C6 C7 C8 2.4(5) . . . . ?
N2 C10 C11 C12 88.4(6) . . . . ?
N2 C10 C11 C16 123.0(5) . . . . ?
N2 C10 C9 C8 1.0(5) . . . . ?
N1 C5 C4 C3 0.7(6) . . . . ?
N1 C1 C17 C18 -133.7(4) . . . . ?
N1 C1 C2 C3 4.0(7) . . . . ?
C40 O1 C35 C34 83.6(4) . . . . ?
C40 O1 C35 C36 -102.8(4) . . . . ?
C40 C41 C42 C43 -1.6(5) . . . . ?
C40 C45 C44 C43 -0.2(5) . . . . ?
C41 C40 C45 P2 -173.3(3) . . . . ?
C41 C40 C45 C44 -0.1(5) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C46 P2 C45 C40 -73.7(3) . . . . ?
C46 P2 C45 C44 113.7(3) . . . . ?
C46 P2 C52 C53 164.4(3) . . . . ?
C46 P2 C52 C57 -16.3(4) . . . . ?
C46 C47 C48 C49 -1.1(5) . . . . ?
C46 C51 C50 C49 -1.3(6) . . . . ?
C45 P2 C46 C47 175.6(2) . . . . ?
C45 P2 C46 C51 -2.8(3) . . . . ?
C45 P2 C52 C53 -88.0(3) . . . . ?
C45 P2 C52 C57 91.3(4) . . . . ?
C45 C40 C41 C42 1.0(5) . . . . ?
C45 C44 C43 C42 -0.4(5) . . . . ?
C22 P1 C34 C35 -86.6(3) . . . . ?
C22 P1 C34 C39 95.6(3) . . . . ?
C22 P1 C28 C29 -7.5(4) . . . . ?
C22 P1 C28 C33 171.2(3) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C22 C27 C26 C25 0.0(6) . . . . ?
C35 O1 C40 C41 32.0(4) . . . . ?
C35 O1 C40 C45 -151.1(3) . . . . ?
C35 C34 C39 C38 -0.2(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C6 N2 C10 C11 -178.3(3) . . . . ?
C6 N2 C10 C9 1.5(5) . . . . ?
C6 C5 C4 C3 178.9(4) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C34 P1 C22 C23 136.1(3) . . . . ?
C34 P1 C22 C27 -45.1(3) . . . . ?
C34 P1 C28 C29 97.6(3) . . . . ?
C34 P1 C28 C33 -83.7(3) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C34 C39 C38 C37 -0.1(5) . . . . ?
C52 P2 C46 C47 -78.2(3) . . . . ?
C52 P2 C46 C51 103.3(3) . . . . ?
C52 P2 C45 C40 180.0(2) . . . . ?
C52 P2 C45 C44 7.4(3) . . . . ?
C52 C53 C54 C55 0.9(6) . . . . ?
C52 C57 C56 C55 -1.5(9) . . . . ?
C53 C52 C57 C56 2.3(7) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C39 C38 C37 C36 0.4(6) . . . . ?
C47 C46 C51 C50 0.1(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C51 C46 C47 C48 1.1(5) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C10 N2 C6 C5 175.4(3) . . . . ?
C10 N2 C6 C7 -3.2(5) . . . . ?
C10 C11 C12 C13 63.1(11) . . . . ?
C10 C11 C16 C15 -64.6(8) . . . . ?
C10 C9 C8 C7 -1.8(5) . . . . ?
C36 C35 C34 P1 -177.7(3) . . . . ?
C36 C35 C34 C39 0.2(5) . . . . ?
C28 P1 C22 C23 -117.4(3) . . . . ?
C28 P1 C22 C27 61.5(3) . . . . ?
C28 P1 C34 C35 165.3(3) . . . . ?
C28 P1 C34 C39 -12.5(3) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C28 C33 C32 C31 1.6(7) . . . . ?
C23 C22 C27 C26 1.1(5) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C5 N1 C1 C17 175.8(3) . . . . ?
C5 N1 C1 C2 -3.6(5) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C5 C4 C3 C2 -0.2(7) . . . . ?
C7 C6 C5 N1 -167.3(3) . . . . ?
C7 C6 C5 C4 14.4(5) . . . . ?
C27 C22 C23 C24 -0.9(5) . . . . ?
C27 C26 C25 C24 -1.3(6) . . . . ?
C11 C10 C9 C8 -179.2(3) . . . . ?
C11 C12 C13 C14 -138.6(14) . . . . ?
C11 C16 C15 C58 121.2(14) . . . . ?
C1 N1 C5 C6 -177.1(3) . . . . ?
C1 N1 C5 C4 1.3(5) . . . . ?
C1 C17 C18 C19 178.8(5) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C54 C55 C56 C57 0.4(9) . . . . ?
C9 C10 C11 C12 -91.3(6) . . . . ?
C9 C10 C11 C16 -56.7(6) . . . . ?
C17 C1 C2 C3 -175.3(4) . . . . ?
C17 C18 C19 C20 -131.9(9) . . . . ?
C17 C18 C19 C21 155.7(11) . . . . ?
C57 C52 C53 C54 -2.0(6) . . . . ?
C29 C28 C33 C32 -3.1(6) . . . . ?
C33 C28 C29 C30 2.5(6) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C2 C1 C17 C18 45.7(5) . . . . ?
C32 C31 C30 C29 -1.3(7) . . . . ?
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 -0.890 0.000 0.000 384.1 90.4 '2 CH2Cl2'
