#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:22:56 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246703.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_7246703
loop_
_publ_author_name
'Gejsnæs-Schaad, Deyanira'
'Meyer, Marco'
'Prescimone, Alessandro'
'Housecroft, Catherine E.'
'Constable, Edwin C.'
_publ_section_title
;
 Introducing intramolecular, interligand arene--alkynyl π-interactions
 into heteroleptic [Cu(NN)(PP)]+ complexes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3000
_journal_page_last               3012
_journal_paper_doi               10.1039/D3CE00355H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C53 H44 Cu N2 O P2, F6 P, 1.5[CH2Cl2]'
_chemical_formula_sum            'C54.5 H47 Cl3 Cu F6 N2 O P3'
_chemical_formula_weight         1122.74
_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             2022-10-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.459(3)
_cell_angle_beta                 93.961(3)
_cell_angle_gamma                108.337(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9817(8)
_cell_length_b                   15.1190(8)
_cell_length_c                   18.4780(12)
_cell_measurement_reflns_used    47791
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.58
_cell_measurement_theta_min      3.30
_cell_volume                     2627.9(3)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
 3775 frames, detector distance = 40 mm
;
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55621
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.882
_diffrn_reflns_theta_min         3.305
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.2836
_exptl_absorpt_correction_T_min  0.1307
_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    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.160
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00182(10)
_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   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0889
_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)+(0.0200P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7323
_reflns_number_total             10279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00355h2.cif
_cod_data_source_block           scd036_150k
_cod_depositor_comments
'Adding full bibliography for 7246701--7246704.cif.'
_cod_original_formula_sum        'C54.50 H47 Cl3 Cu F6 N2 O P3'
_cod_database_code               7246703
_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   0.687
_shelx_estimated_absorpt_t_min   0.581
_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.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C43(H43), C10(H10), C47(H47), C32(H32), C35(H35), C30(H30),
 C49(H49), C31(H31), C53(H53), C44(H44), C45(H45), C9(H9), C51(H51), C36(H36),
 C46(H46), C16(H16), C22(H22), C2(H2), C50(H50), C7(H7), C20(H20), C52(H52),
 C4(H4), C8(H8), C17(H17), C26(H26), C18(H18), C19(H19), C23(H23), C3(H3),
 C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
2.d :
 C14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-10-04
_olex2_date_sample_submission    2022-09-28
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id SCD036_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 0.017
_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 98.0
_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 145.8
_stoe_evaluation_lana_max_2theta_desired 145.8
_stoe_evaluation_lana_mean_redundancy 5.4
_stoe_evaluation_lana_number_refls_after_or 55625
_stoe_evaluation_lana_number_refls_outliers 12915
_stoe_evaluation_lana_number_refls_total 68540
_stoe_evaluation_lana_number_refls_unique 10282
_stoe_evaluation_lana_number_refls_written 55625
_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          13.8   29.4   45.0   60.6   76.2   91.8  107.4  123.0  138.6
#----------------------------------------------------------------------------
<Resolution>    5.22   2.87   1.98   1.48   1.25   1.08   0.95   0.88   0.83
N(total)         140   1251   2713   7633  14469  15219   9900  11087   6128
<Redundancy>     1.7    2.8    3.0    5.4    7.9    7.1    4.4    5.2    4.0
Complet. [%%]    88.6  100.0  100.0  100.0  100.0   99.9   99.0   98.4   89.5
<I/sigma>      153.3   63.3   34.2   16.0   10.2    6.8    4.2    2.1    0.8
R(int)         0.035  0.031  0.036  0.050  0.055  0.071  0.120  0.256  0.427
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     SCD036_150K
_stoe_measurement_max_exposure_per_frame '4.0 s'
_stoe_measurement_mean_exposure_per_frame '3.5 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '3.7 h'
_stoe_measurement_total_frame_number 3775
_stoe_measurement_total_run_number 35
_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 0.19163(7) -0.33521(6) 0.33222(5) 0.0495(2) Uani 1 1 d . . . . .
P2 P 0.03714(13) -0.31254(10) 0.40429(8) 0.0492(3) Uani 1 1 d . . . . .
P1 P 0.11654(13) -0.39591(11) 0.19824(8) 0.0498(3) Uani 1 1 d . . . . .
P3 P 0.33474(15) 0.14672(13) 0.34048(11) 0.0637(4) Uani 1 1 d . . . . .
O1 O -0.1126(3) -0.4783(3) 0.2523(2) 0.0486(8) Uani 1 1 d . . . . .
F1 F 0.2033(3) 0.1002(3) 0.2740(2) 0.0829(11) Uani 1 1 d . . . . .
F4 F 0.4687(3) 0.1945(3) 0.4051(2) 0.0844(11) Uani 1 1 d . . . . .
N1 N 0.3186(4) -0.3982(3) 0.3649(3) 0.0500(10) Uani 1 1 d . . . . .
N2 N 0.3648(4) -0.2093(3) 0.3741(3) 0.0512(10) Uani 1 1 d . . . . .
F6 F 0.2821(4) 0.2277(3) 0.3977(3) 0.0986(14) Uani 1 1 d . . . . .
F3 F 0.3975(4) 0.2264(4) 0.3042(3) 0.1025(14) Uani 1 1 d . . . . .
F2 F 0.3906(5) 0.0693(4) 0.2822(3) 0.1146(17) Uani 1 1 d . . . . .
F5 F 0.2725(4) 0.0700(4) 0.3762(4) 0.132(2) Uani 1 1 d . . . . .
C39 C -0.1528(5) -0.5070(4) 0.3132(3) 0.0474(11) Uani 1 1 d . . . . .
C28 C -0.1038(5) -0.5584(4) 0.1846(3) 0.0483(11) Uani 1 1 d . . . . .
C27 C -0.0006(5) -0.5288(4) 0.1490(3) 0.0496(12) Uani 1 1 d . . . . .
C29 C -0.1939(5) -0.6570(4) 0.1596(3) 0.0481(11) Uani 1 1 d . . . . .
C38 C -0.0929(5) -0.4315(4) 0.3910(3) 0.0500(12) Uani 1 1 d . . . . .
C48 C -0.0469(5) -0.2400(4) 0.3761(3) 0.0501(12) Uani 1 1 d . . . . .
C42 C 0.0891(5) -0.2395(4) 0.5120(3) 0.0504(12) Uani 1 1 d . . . . .
C37 C -0.1285(5) -0.4593(4) 0.4530(3) 0.0529(12) Uani 1 1 d . . . . .
H37 H -0.089855 -0.411447 0.507288 0.064 Uiso 1 1 calc R U . . .
C34 C -0.2436(5) -0.6035(4) 0.2937(3) 0.0492(11) Uani 1 1 d . . . . .
C5 C 0.4442(5) -0.3294(4) 0.3967(3) 0.0538(12) Uani 1 1 d . . . . .
C6 C 0.4695(5) -0.2251(4) 0.4014(3) 0.0540(12) Uani 1 1 d . . . . .
C43 C 0.2168(5) -0.2127(4) 0.5505(3) 0.0521(12) Uani 1 1 d . . . . .
H43 H 0.276476 -0.234339 0.519788 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3818(5) -0.1169(4) 0.3748(3) 0.0564(13) Uani 1 1 d . . . . .
H10 H 0.307384 -0.105712 0.356679 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0019(5) -0.2065(4) 0.5590(3) 0.0525(12) Uani 1 1 d . . . . .
H47 H -0.085708 -0.222796 0.534051 0.063 Uiso 1 1 calc R U . . .
C1 C 0.2880(6) -0.4954(4) 0.3554(3) 0.0544(13) Uani 1 1 d . . . . .
C32 C 0.0123(5) -0.6063(4) 0.0824(3) 0.0556(13) Uani 1 1 d . . . . .
H32 H 0.082012 -0.590354 0.056226 0.067 Uiso 1 1 calc R U . . .
C35 C -0.2778(5) -0.6273(4) 0.3573(3) 0.0557(13) Uani 1 1 d . . . . .
H35 H -0.341148 -0.692735 0.346883 0.067 Uiso 1 1 calc R U . . .
C30 C -0.1773(5) -0.7324(4) 0.0929(3) 0.0564(13) Uani 1 1 d . . . . .
H30 H -0.235303 -0.802082 0.073618 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0246(6) -0.1357(4) 0.3999(4) 0.0602(14) Uani 1 1 d . . . . .
H49 H 0.110489 -0.105082 0.432647 0.072 Uiso 1 1 calc R U . . .
C31 C -0.0763(6) -0.7066(4) 0.0544(3) 0.0578(13) Uani 1 1 d . . . . .
H31 H -0.068077 -0.758654 0.007987 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0308(5) -0.3255(4) 0.1680(3) 0.0527(12) Uani 1 1 d . . . . .
C53 C -0.1731(5) -0.2833(4) 0.3292(3) 0.0576(13) Uani 1 1 d . . . . .
H53 H -0.224612 -0.353841 0.313420 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2593(6) -0.1548(4) 0.6328(3) 0.0556(13) Uani 1 1 d . . . . .
H44 H 0.347587 -0.136514 0.657873 0.067 Uiso 1 1 calc R U . . .
C45 C 0.1727(6) -0.1237(4) 0.6784(3) 0.0556(13) Uani 1 1 d . . . . .
H45 H 0.201436 -0.084250 0.734757 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5031(6) -0.0376(4) 0.4010(4) 0.0609(14) Uani 1 1 d . . . . .
H9 H 0.512449 0.026329 0.399505 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2431(5) -0.3967(4) 0.1393(3) 0.0536(12) Uani 1 1 d . . . . .
C51 C -0.1512(6) -0.1203(5) 0.3286(4) 0.0647(15) Uani 1 1 d . . . . .
H51 H -0.186674 -0.080061 0.311464 0.078 Uiso 1 1 calc R U . . .
C36 C -0.2191(5) -0.5554(4) 0.4357(3) 0.0567(13) Uani 1 1 d . . . . .
H36 H -0.241999 -0.572922 0.478450 0.068 Uiso 1 1 calc R U . . .
C33 C -0.3027(5) -0.6749(4) 0.2051(3) 0.0559(13) Uani 1 1 d . . . . .
C11 C 0.1481(6) -0.5665(4) 0.3205(4) 0.0591(13) Uani 1 1 d . . . . .
H11A H 0.105697 -0.538849 0.289828 0.071 Uiso 1 1 calc R U . . .
H11B H 0.102958 -0.566495 0.365029 0.071 Uiso 1 1 calc R U . . .
C46 C 0.0446(6) -0.1504(4) 0.6415(3) 0.0584(13) Uani 1 1 d . . . . .
H46 H -0.014932 -0.130124 0.672996 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2378(5) -0.3779(5) 0.0717(3) 0.0596(14) Uani 1 1 d . . . . .
H16 H 0.164761 -0.364736 0.054107 0.072 Uiso 1 1 calc R U . . .
C22 C -0.0942(5) -0.3730(5) 0.1195(4) 0.0593(14) Uani 1 1 d . . . . .
H22 H -0.138830 -0.445256 0.100632 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3835(6) -0.5277(5) 0.3796(4) 0.0647(15) Uani 1 1 d . . . . .
H2 H 0.361146 -0.596608 0.373430 0.078 Uiso 1 1 calc R U . . .
C50 C -0.0274(6) -0.0761(5) 0.3766(4) 0.0662(16) Uani 1 1 d . . . . .
H50 H 0.022126 -0.004934 0.393718 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5926(5) -0.1478(5) 0.4305(4) 0.0621(14) Uani 1 1 d . . . . .
H7 H 0.665121 -0.158927 0.451306 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3507(6) -0.4170(5) 0.1632(4) 0.0615(14) Uani 1 1 d . . . . .
H20 H 0.356417 -0.430217 0.209419 0.074 Uiso 1 1 calc R U . . .
C52 C -0.2233(6) -0.2227(5) 0.3055(4) 0.0641(15) Uani 1 1 d . . . . .
H52 H -0.309091 -0.252610 0.272684 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5415(6) -0.3573(5) 0.4212(4) 0.0637(15) Uani 1 1 d . . . . .
H4 H 0.628802 -0.308488 0.443654 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6092(6) -0.0533(5) 0.4289(4) 0.0663(15) Uani 1 1 d . . . . .
H8 H 0.693862 -0.000201 0.447174 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3368(6) -0.3778(5) 0.0292(4) 0.0647(15) Uani 1 1 d . . . . .
H17 H 0.332355 -0.363606 -0.016514 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0936(6) -0.2202(5) 0.1938(4) 0.0656(15) Uani 1 1 d . . . . .
H26 H 0.179581 -0.186468 0.226680 0.079 Uiso 1 1 calc R U . . .
C41 C -0.3636(6) -0.7891(4) 0.1892(4) 0.0696(16) Uani 1 1 d . . . . .
H41A H -0.402594 -0.831216 0.131895 0.104 Uiso 1 1 calc R U . . .
H41B H -0.431848 -0.797948 0.220115 0.104 Uiso 1 1 calc R U . . .
H41C H -0.295172 -0.810664 0.205459 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4425(6) -0.3987(5) 0.0538(4) 0.0682(16) Uani 1 1 d . . . . .
H18 H 0.510337 -0.399517 0.024557 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4491(6) -0.4182(5) 0.1206(4) 0.0698(17) Uani 1 1 d . . . . .
H19 H 0.521576 -0.432572 0.137447 0.084 Uiso 1 1 calc R U . . .
C23 C -0.1546(6) -0.3154(5) 0.0984(4) 0.0664(16) Uani 1 1 d . . . . .
H23 H -0.240585 -0.348378 0.065528 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5108(7) -0.4574(5) 0.4127(4) 0.0723(17) Uani 1 1 d . . . . .
H3 H 0.577116 -0.477613 0.429522 0.087 Uiso 1 1 calc R U . . .
C40 C -0.4110(5) -0.6437(5) 0.1767(4) 0.0646(15) Uani 1 1 d . . . . .
H40A H -0.373190 -0.571636 0.185134 0.097 Uiso 1 1 calc R U . . .
H40B H -0.479731 -0.651690 0.207458 0.097 Uiso 1 1 calc R U . . .
H40C H -0.449110 -0.687820 0.119588 0.097 Uiso 1 1 calc R U . . .
C24 C -0.0905(7) -0.2110(5) 0.1249(4) 0.0719(17) Uani 1 1 d . . . . .
H24 H -0.131994 -0.171981 0.110334 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0335(7) -0.1634(5) 0.1726(4) 0.0736(17) Uani 1 1 d . . . . .
H25 H 0.078045 -0.091220 0.190970 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1267(7) -0.6783(5) 0.2651(4) 0.0763(18) Uani 1 1 d . . . . .
H12A H 0.161579 -0.709033 0.296301 0.092 Uiso 1 1 calc R U . . .
H12B H 0.031367 -0.718626 0.244208 0.092 Uiso 1 1 calc R U . . .
C13 C 0.1920(7) -0.6843(5) 0.1978(5) 0.0790(19) Uani 1 1 d . . . . .
C14 C 0.2446(9) -0.6874(7) 0.1441(5) 0.106(3) Uani 1 1 d . . . . .
H14 H 0.287132 -0.689879 0.100657 0.127 Uiso 1 1 calc R U . . .
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
5 12 -30 0.1214
3 -17 30 0.1335
-13 -8 -30 0.0850
11 6 30 0.0800
-2 9 -15 0.1339
-1 -5 10 0.0800
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 113.40(6) . . ?
N1 Cu1 P2 117.73(12) . . ?
N1 Cu1 P1 115.33(12) . . ?
N2 Cu1 P2 113.96(13) . . ?
N2 Cu1 P1 111.95(13) . . ?
N2 Cu1 N1 80.27(17) . . ?
C38 P2 Cu1 114.70(16) . . ?
C48 P2 Cu1 110.87(16) . . ?
C48 P2 C38 105.3(2) . . ?
C42 P2 Cu1 118.48(17) . . ?
C42 P2 C38 103.9(2) . . ?
C42 P2 C48 102.1(2) . . ?
C27 P1 Cu1 115.32(17) . . ?
C27 P1 C21 103.0(2) . . ?
C21 P1 Cu1 115.78(18) . . ?
C15 P1 Cu1 114.84(18) . . ?
C15 P1 C27 103.0(2) . . ?
C15 P1 C21 103.2(2) . . ?
F4 P3 F1 178.1(2) . . ?
F6 P3 F1 89.6(2) . . ?
F6 P3 F4 91.1(2) . . ?
F6 P3 F3 88.3(3) . . ?
F3 P3 F1 88.7(2) . . ?
F3 P3 F4 89.6(2) . . ?
F2 P3 F1 90.7(2) . . ?
F2 P3 F4 88.6(2) . . ?
F2 P3 F6 177.6(3) . . ?
F2 P3 F3 89.3(3) . . ?
F5 P3 F1 91.1(3) . . ?
F5 P3 F4 90.6(3) . . ?
F5 P3 F6 90.9(3) . . ?
F5 P3 F3 179.2(3) . . ?
F5 P3 F2 91.5(3) . . ?
C39 O1 C28 114.3(4) . . ?
C5 N1 Cu1 112.8(3) . . ?
C1 N1 Cu1 126.8(4) . . ?
C1 N1 C5 120.3(5) . . ?
C6 N2 Cu1 114.5(4) . . ?
C10 N2 Cu1 126.5(4) . . ?
C10 N2 C6 119.0(5) . . ?
C38 C39 O1 114.8(4) . . ?
C34 C39 O1 119.9(5) . . ?
C34 C39 C38 125.2(5) . . ?
C27 C28 O1 114.8(4) . . ?
C29 C28 O1 119.3(4) . . ?
C29 C28 C27 125.8(5) . . ?
C28 C27 P1 118.2(4) . . ?
C28 C27 C32 116.5(5) . . ?
C32 C27 P1 124.9(4) . . ?
C28 C29 C30 115.9(5) . . ?
C28 C29 C33 118.6(4) . . ?
C30 C29 C33 125.5(5) . . ?
C39 C38 P2 118.4(4) . . ?
C39 C38 C37 116.0(5) . . ?
C37 C38 P2 125.2(4) . . ?
C49 C48 P2 116.8(4) . . ?
C53 C48 P2 124.3(4) . . ?
C53 C48 C49 118.8(5) . . ?
C43 C42 P2 120.5(4) . . ?
C43 C42 C47 118.3(5) . . ?
C47 C42 P2 121.2(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C39 C34 C35 116.9(5) . . ?
C39 C34 C33 118.1(4) . . ?
C35 C34 C33 125.0(5) . . ?
N1 C5 C6 116.4(5) . . ?
N1 C5 C4 121.0(5) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C6 C5 116.0(5) . . ?
N2 C6 C7 121.0(5) . . ?
C7 C6 C5 123.0(5) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(5) . . ?
C44 C43 H43 119.3 . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.7(5) . . ?
C9 C10 H10 118.6 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 119.9(5) . . ?
C46 C47 H47 120.0 . . ?
N1 C1 C11 117.4(5) . . ?
N1 C1 C2 120.9(5) . . ?
C2 C1 C11 121.7(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 H49 119.5 . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C22 C21 P1 122.8(4) . . ?
C26 C21 P1 118.9(4) . . ?
C26 C21 C22 118.3(5) . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.5(5) . . ?
C52 C53 H53 120.3 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9 120.8 . . ?
C16 C15 P1 123.1(4) . . ?
C16 C15 C20 118.1(5) . . ?
C20 C15 P1 118.8(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.9(5) . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C29 C33 C34 107.2(4) . . ?
C29 C33 C41 111.3(5) . . ?
C29 C33 C40 108.7(4) . . ?
C34 C33 C41 112.7(5) . . ?
C34 C33 C40 108.2(5) . . ?
C40 C33 C41 108.5(5) . . ?
C1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
C1 C11 C12 115.5(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46 119.6 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(6) . . ?
C51 C50 H50 120.1 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(5) . . ?
C19 C20 H20 119.6 . . ?
C53 C52 H52 119.4 . . ?
C51 C52 C53 121.1(6) . . ?
C51 C52 H52 119.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(6) . . ?
C3 C4 H4 120.4 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(6) . . ?
C25 C26 H26 119.4 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.5(5) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C14 C13 C12 178.8(8) . . ?
C13 C14 H14 180.0 . . ?
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 P2 2.2579(14) . ?
Cu1 P1 2.2710(16) . ?
Cu1 N1 2.092(4) . ?
Cu1 N2 2.057(4) . ?
P2 C38 1.826(5) . ?
P2 C48 1.825(5) . ?
P2 C42 1.810(6) . ?
P1 C27 1.826(6) . ?
P1 C21 1.829(6) . ?
P1 C15 1.824(5) . ?
P3 F1 1.594(4) . ?
P3 F4 1.594(4) . ?
P3 F6 1.579(4) . ?
P3 F3 1.591(4) . ?
P3 F2 1.577(4) . ?
P3 F5 1.549(4) . ?
O1 C39 1.404(5) . ?
O1 C28 1.404(5) . ?
N1 C5 1.360(7) . ?
N1 C1 1.336(6) . ?
N2 C6 1.349(7) . ?
N2 C10 1.344(7) . ?
C39 C38 1.394(7) . ?
C39 C34 1.374(7) . ?
C28 C27 1.388(7) . ?
C28 C29 1.377(7) . ?
C27 C32 1.390(7) . ?
C29 C30 1.393(7) . ?
C29 C33 1.522(7) . ?
C38 C37 1.403(7) . ?
C48 C49 1.393(7) . ?
C48 C53 1.389(7) . ?
C42 C43 1.386(7) . ?
C42 C47 1.414(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.377(7) . ?
C34 C35 1.398(7) . ?
C34 C33 1.526(7) . ?
C5 C6 1.479(7) . ?
C5 C4 1.373(7) . ?
C6 C7 1.381(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.389(8) . ?
C1 C11 1.492(8) . ?
C1 C2 1.401(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(8) . ?
C31 H31 0.9500 . ?
C21 C22 1.386(8) . ?
C21 C26 1.386(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.388(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(8) . ?
C15 C16 1.386(7) . ?
C15 C20 1.395(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.375(8) . ?
C51 C52 1.372(8) . ?
C36 H36 0.9500 . ?
C33 C41 1.540(7) . ?
C33 C40 1.538(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(8) . ?
C46 H46 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(9) . ?
C50 H50 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(7) . ?
C52 H52 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.385(8) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(8) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(9) . ?
C3 H3 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.465(10) . ?
C13 C14 1.176(11) . ?
C14 H14 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 P2 C38 C39 -47.7(4) . . . . ?
Cu1 P2 C38 C37 124.6(4) . . . . ?
Cu1 P2 C48 C49 -71.4(4) . . . . ?
Cu1 P2 C48 C53 104.7(4) . . . . ?
Cu1 P2 C42 C43 -10.3(5) . . . . ?
Cu1 P2 C42 C47 168.4(3) . . . . ?
Cu1 P1 C27 C28 46.9(4) . . . . ?
Cu1 P1 C27 C32 -126.2(4) . . . . ?
Cu1 P1 C21 C22 -126.1(4) . . . . ?
Cu1 P1 C21 C26 54.5(5) . . . . ?
Cu1 P1 C15 C16 -145.3(4) . . . . ?
Cu1 P1 C15 C20 34.6(5) . . . . ?
Cu1 N1 C5 C6 -0.9(6) . . . . ?
Cu1 N1 C5 C4 -179.6(4) . . . . ?
Cu1 N1 C1 C11 -2.3(7) . . . . ?
Cu1 N1 C1 C2 179.5(4) . . . . ?
Cu1 N2 C6 C5 0.3(6) . . . . ?
Cu1 N2 C6 C7 179.2(4) . . . . ?
Cu1 N2 C10 C9 -177.1(4) . . . . ?
P2 C38 C37 C36 -173.4(4) . . . . ?
P2 C48 C49 C50 175.4(5) . . . . ?
P2 C48 C53 C52 -174.4(4) . . . . ?
P2 C42 C43 C44 178.6(4) . . . . ?
P2 C42 C47 C46 -179.9(4) . . . . ?
P1 C27 C32 C31 174.1(4) . . . . ?
P1 C21 C22 C23 180.0(4) . . . . ?
P1 C21 C26 C25 179.9(5) . . . . ?
P1 C15 C16 C17 179.1(5) . . . . ?
P1 C15 C20 C19 -179.8(5) . . . . ?
O1 C39 C38 P2 -5.3(6) . . . . ?
O1 C39 C38 C37 -178.2(4) . . . . ?
O1 C39 C34 C35 179.2(4) . . . . ?
O1 C39 C34 C33 -2.9(7) . . . . ?
O1 C28 C27 P1 5.5(6) . . . . ?
O1 C28 C27 C32 179.2(4) . . . . ?
O1 C28 C29 C30 -179.0(4) . . . . ?
O1 C28 C29 C33 1.7(7) . . . . ?
N1 C5 C6 N2 0.4(7) . . . . ?
N1 C5 C6 C7 -178.5(5) . . . . ?
N1 C5 C4 C3 0.5(9) . . . . ?
N1 C1 C11 C12 144.3(5) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N2 C6 C7 C8 -2.2(8) . . . . ?
N2 C10 C9 C8 -1.6(9) . . . . ?
C39 O1 C28 C27 -143.3(4) . . . . ?
C39 O1 C28 C29 36.4(6) . . . . ?
C39 C38 C37 C36 -1.0(7) . . . . ?
C39 C34 C35 C36 -1.0(8) . . . . ?
C39 C34 C33 C29 37.3(6) . . . . ?
C39 C34 C33 C41 160.2(5) . . . . ?
C39 C34 C33 C40 -79.7(6) . . . . ?
C28 O1 C39 C38 143.6(4) . . . . ?
C28 O1 C39 C34 -35.8(6) . . . . ?
C28 C27 C32 C31 0.9(8) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C28 C29 C33 C34 -36.8(6) . . . . ?
C28 C29 C33 C41 -160.5(5) . . . . ?
C28 C29 C33 C40 80.0(6) . . . . ?
C27 P1 C21 C22 0.7(5) . . . . ?
C27 P1 C21 C26 -178.7(4) . . . . ?
C27 P1 C15 C16 88.5(5) . . . . ?
C27 P1 C15 C20 -91.6(5) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C27 C28 C29 C33 -178.7(5) . . . . ?
C27 C32 C31 C30 -1.7(9) . . . . ?
C29 C28 C27 P1 -174.1(4) . . . . ?
C29 C28 C27 C32 -0.4(8) . . . . ?
C29 C30 C31 C32 2.0(9) . . . . ?
C38 P2 C48 C49 164.0(4) . . . . ?
C38 P2 C48 C53 -19.9(5) . . . . ?
C38 P2 C42 C43 118.3(4) . . . . ?
C38 P2 C42 C47 -63.0(5) . . . . ?
C38 C39 C34 C35 -0.2(8) . . . . ?
C38 C39 C34 C33 177.8(5) . . . . ?
C38 C37 C36 C35 0.0(8) . . . . ?
C48 P2 C38 C39 74.5(4) . . . . ?
C48 P2 C38 C37 -113.3(5) . . . . ?
C48 P2 C42 C43 -132.4(4) . . . . ?
C48 P2 C42 C47 46.3(5) . . . . ?
C48 C49 C50 C51 -0.6(9) . . . . ?
C48 C53 C52 C51 -1.0(9) . . . . ?
C42 P2 C38 C39 -178.6(4) . . . . ?
C42 P2 C38 C37 -6.3(5) . . . . ?
C42 P2 C48 C49 55.7(5) . . . . ?
C42 P2 C48 C53 -128.2(5) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C42 C47 C46 C45 1.8(8) . . . . ?
C34 C39 C38 P2 174.1(4) . . . . ?
C34 C39 C38 C37 1.2(8) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C5 N1 C1 C11 179.8(5) . . . . ?
C5 N1 C1 C2 1.5(8) . . . . ?
C5 C6 C7 C8 176.6(5) . . . . ?
C5 C4 C3 C2 0.2(10) . . . . ?
C6 N2 C10 C9 1.4(8) . . . . ?
C6 C5 C4 C3 -178.1(5) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C43 C42 C47 C46 -1.1(8) . . . . ?
C43 C44 C45 C46 -0.1(8) . . . . ?
C10 N2 C6 C5 -178.4(5) . . . . ?
C10 N2 C6 C7 0.5(8) . . . . ?
C10 C9 C8 C7 -0.1(9) . . . . ?
C47 C42 C43 C44 -0.2(8) . . . . ?
C1 N1 C5 C6 177.3(5) . . . . ?
C1 N1 C5 C4 -1.4(8) . . . . ?
C1 C11 C12 C13 -57.7(7) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C35 C34 C33 C29 -144.9(5) . . . . ?
C35 C34 C33 C41 -22.0(8) . . . . ?
C35 C34 C33 C40 98.0(6) . . . . ?
C30 C29 C33 C34 143.9(5) . . . . ?
C30 C29 C33 C41 20.2(8) . . . . ?
C30 C29 C33 C40 -99.3(6) . . . . ?
C49 C48 C53 C52 1.7(8) . . . . ?
C21 P1 C27 C28 -80.2(4) . . . . ?
C21 P1 C27 C32 106.7(5) . . . . ?
C21 P1 C15 C16 -18.4(6) . . . . ?
C21 P1 C15 C20 161.5(5) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C21 C26 C25 C24 -0.1(10) . . . . ?
C53 C48 C49 C50 -0.9(8) . . . . ?
C44 C45 C46 C47 -1.2(8) . . . . ?
C15 P1 C27 C28 172.8(4) . . . . ?
C15 P1 C27 C32 -0.3(5) . . . . ?
C15 P1 C21 C22 107.6(5) . . . . ?
C15 P1 C21 C26 -71.8(5) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C15 C20 C19 C18 0.4(10) . . . . ?
C33 C29 C30 C31 177.9(5) . . . . ?
C33 C34 C35 C36 -178.8(5) . . . . ?
C11 C1 C2 C3 -179.0(6) . . . . ?
C16 C15 C20 C19 0.0(9) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C22 C21 C26 C25 0.5(9) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C2 C1 C11 C12 -37.5(8) . . . . ?
C50 C51 C52 C53 -0.6(9) . . . . ?
C20 C15 C16 C17 -0.8(9) . . . . ?
C52 C51 C50 C49 1.4(9) . . . . ?
C4 C5 C6 N2 179.1(5) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
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 -0.433 0.000 0.000 489.8 120.7 '3 CH2Cl2'
