#------------------------------------------------------------------------------
#$Date: 2020-02-05 01:39:14 +0200 (Wed, 05 Feb 2020) $
#$Revision: 247851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557227.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_1557227
loop_
_publ_author_name
'Nohara, Isaak'
'Keller, Aramis'
'Tarassenko, Nikolai'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 Heteroleptic [Cu(PP)(NN)][PF6] Compounds with Isomeric
 Dibromo-1,10-Phenanthroline Ligands
;
_journal_issue                   1
_journal_name_full               Inorganics
_journal_page_first              4
_journal_paper_doi               10.3390/inorganics8010004
_journal_volume                  8
_journal_year                    2020
_chemical_formula_moiety
'0.5(C102 H76 Br4 Cu2 N4 O2 P4), F6 P, 1.1[CH2Cl2]'
_chemical_formula_sum            'C52.1 H40.2 Br2 Cl2.2 Cu F6 N2 O P3'
_chemical_formula_weight         1218.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-16
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.059(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.3182(16)
_cell_length_b                   14.1050(6)
_cell_length_c                   11.8205(5)
_cell_measurement_reflns_used    30478
_cell_measurement_temperature    130
_cell_measurement_theta_max      57.32
_cell_measurement_theta_min      3.33
_cell_volume                     5432.5(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      ' 2284 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15005
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.714
_diffrn_reflns_theta_min         3.326
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    4.895
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_correction_T_min  0.0046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published 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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             2441
_exptl_crystal_recrystallization_method
;
The material was recrystallised from a mixture of DCM and Et2O 
by solvent layering
;
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0865P)²+41.9785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4802
_reflns_number_total             5607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ISN166_130K.cif
_cod_data_source_block           isn166_130k
_cod_original_formula_sum        'C52.10 H40.20 Br2 Cl2.20 Cu F6 N2 O P3'
_cod_database_code               1557227
_shelx_shelxl_version_number     2014/7
_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   0.828
_shelx_estimated_absorpt_t_min   0.374
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C21 \\sim C24-C23 \\sim C24-C25 \\sim C26-C25 \\sim C27-C26 \\sim C27-C21
 with sigma of 0.02
 C37-C13 \\sim C33-C13 \\sim C33-C34 \\sim C35-C34 \\sim C35-C36 \\sim C36-C37
 with sigma of 0.02
 C8-C7 \\sim C12-C7 \\sim C11-C12 \\sim C9-C8
 with sigma of 0.02
3. Restrained planarity
 C13, C33, C34, C35, C36, C37
 with sigma of 0.1
 C21, C27, C26, C25, C24, C23
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C22)
5. Rigid body (RIGU) restrains
 C21, C27, C26, C25, C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C33, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9, C12, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C20(0.5) H20(0.5) C19(0.5) H19(0.5) O1(0.5) C18(0.5) H18(0.5)
 C15(0.5) C22(0.5) C14(0.5) C17(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C31(0.5) H31(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C32(0.5) H32(0.5)
 C8(0.5) H8(0.5) C16(0.5) C9(0.5) H9(0.5) C36(0.5) H36(0.5) C12(0.5) H12(0.5)
 C33(0.5) C37(0.5) H37(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C30(0.5)
 H30(0.5) C11(0.5) H11(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C25(0.5)
 H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5)
7.a Riding coordinates:
 C31(H31), C32(H32), C8(H8), C9(H9), C33(H33), C10(H10)
7.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C20(H20), C40(H40), C43(H43), C41(H41), C42(H42), C2(H2), C19(H19),
 C3(H3), C6(H6), C18(H18), C36(H36), C12(H12), C37(H37), C34(H34), C35(H35),
 C30(H30), C11(H11), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23)
7.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_olex2_date_sample_submission    2019-05-27
_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 ISN166_130K
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Br1 Br 0.68234(3) 0.74769(4) 0.56471(5) 0.0659(3) Uani 1 1 d . . . . .
Cu1 Cu 0.66628(3) 0.5000 0.57027(8) 0.0328(3) Uani 1 2 d S T P . .
P2 P 0.69539(6) 0.5000 0.41459(14) 0.0346(4) Uani 1 2 d S T P A .
P1 P 0.59596(6) 0.5000 0.53924(16) 0.0370(4) Uani 1 2 d S T P . .
P3 P 0.81888(8) 0.5000 1.00328(19) 0.0553(6) Uani 1 2 d S T P . .
N1 N 0.68529(13) 0.5955(3) 0.7090(3) 0.0388(9) Uani 1 1 d . . . . .
F4 F 0.8415(3) 0.5000 0.8975(7) 0.104(2) Uani 1 2 d S T P . .
F3 F 0.78909(17) 0.4204(4) 0.9470(6) 0.119(2) Uani 1 1 d . . . . .
C38 C 0.7514(2) 0.5000 0.4463(6) 0.0381(15) Uani 1 2 d S T P . .
C39 C 0.7752(2) 0.5000 0.3622(6) 0.0383(15) Uani 1 2 d S T P . .
H39 H 0.7617 0.5000 0.2831 0.046 Uiso 1 2 calc RS T P . .
C5 C 0.68895(17) 0.5503(4) 0.8124(4) 0.0415(11) Uani 1 1 d . . . . .
C21 C 0.68124(16) 0.3973(4) 0.3188(4) 0.0421(8) Uani 1 1 d D U . . .
C20 C 0.7139(5) 0.3307(11) 0.2930(13) 0.0421(8) Uani 0.5 1 d . U . A 1
H20 H 0.7419 0.3493 0.3145 0.050 Uiso 0.5 1 calc R . . A 1
C1 C 0.68640(18) 0.6876(4) 0.7098(5) 0.0465(12) Uani 1 1 d . . . . .
F2 F 0.7987(3) 0.5000 1.1093(6) 0.130(3) Uani 1 2 d S T P . .
F1 F 0.85030(19) 0.4185(4) 1.0557(6) 0.120(2) Uani 1 1 d . . . . .
C40 C 0.8164(3) 0.5000 0.3887(8) 0.0503(19) Uani 1 2 d S T P . .
H40 H 0.8315 0.5000 0.3290 0.060 Uiso 1 2 calc RS T P . .
C4 C 0.6926(2) 0.6010(4) 0.9169(4) 0.0513(14) Uani 1 1 d . . . . .
C43 C 0.7721(2) 0.5000 0.5627(6) 0.0452(17) Uani 1 2 d S T P . .
H43 H 0.7568 0.5000 0.6221 0.054 Uiso 1 2 calc RS T P . .
C41 C 0.8371(3) 0.5000 0.5063(8) 0.0516(19) Uani 1 2 d S T P . .
H41 H 0.8662 0.5000 0.5263 0.062 Uiso 1 2 calc RS T P . .
C42 C 0.8142(3) 0.5000 0.5913(7) 0.0519(19) Uani 1 2 d S T P . .
H42 H 0.8278 0.5000 0.6704 0.062 Uiso 1 2 calc RS T P . .
C2 C 0.6900(2) 0.7455(4) 0.8078(5) 0.0541(15) Uani 1 1 d . . . . .
H2 H 0.6902 0.8127 0.8024 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5759(2) 0.5000 0.6725(7) 0.0539(19) Uani 1 2 d DS TU P . .
C19 C 0.7047(5) 0.2450(11) 0.2401(13) 0.0421(8) Uani 0.5 1 d . . . A 1
H19 H 0.7260 0.2077 0.2205 0.050 Uiso 0.5 1 calc R . . A 1
C3 C 0.6930(2) 0.7001(5) 0.9126(5) 0.0639(17) Uani 1 1 d . . . . .
H3 H 0.6954 0.7360 0.9816 0.077 Uiso 1 1 calc R . . . .
C6 C 0.6948(3) 0.5480(5) 1.0222(5) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.6963 0.5811 1.0930 0.085 Uiso 1 1 calc R . . . .
C13 C 0.57114(17) 0.4016(5) 0.4567(6) 0.0641(16) Uani 1 1 d D U . . .
O1 O 0.6140(2) 0.4039(4) 0.3407(5) 0.0358(14) Uani 0.5 1 d . . . A 1
C18 C 0.6637(4) 0.2108(8) 0.2138(9) 0.0421(8) Uani 0.5 1 d . . . A 1
H18 H 0.6575 0.1524 0.1739 0.050 Uiso 0.5 1 calc R . . A 1
C15 C 0.5706(4) 0.2651(7) 0.3293(10) 0.039(2) Uani 0.5 1 d . . . A 1
C22 C 0.6445(3) 0.3501(7) 0.3049(9) 0.0421(8) Uani 0.5 1 d . . . A 1
C14 C 0.5848(3) 0.3495(6) 0.3834(8) 0.036(2) Uani 0.5 1 d . . . A 1
C17 C 0.6325(3) 0.2636(7) 0.2471(9) 0.0421(8) Uani 0.5 1 d . . . A 1
C29 C 0.5826(4) 0.1273(8) 0.1997(12) 0.057(3) Uani 0.5 1 d . . . A 1
H29A H 0.5981 0.0917 0.2658 0.085 Uiso 0.5 1 calc GR . . A 1
H29B H 0.5930 0.1115 0.1302 0.085 Uiso 0.5 1 calc GR . . A 1
H29C H 0.5535 0.1106 0.1876 0.085 Uiso 0.5 1 calc GR . . A 1
C31 C 0.5286(4) 0.2498(7) 0.4708(10) 0.046(2) Uani 0.5 1 d . . . A 1
H31 H 0.5093 0.2140 0.5020 0.056 Uiso 0.5 1 d R . . A 1
C28 C 0.5640(4) 0.2915(10) 0.1184(10) 0.059(3) Uani 0.5 1 d . . . A 1
H28A H 0.5350 0.2727 0.1025 0.089 Uiso 0.5 1 calc GR . . A 1
H28B H 0.5756 0.2781 0.0505 0.089 Uiso 0.5 1 calc GR . . A 1
H28C H 0.5662 0.3595 0.1356 0.089 Uiso 0.5 1 calc GR . . A 1
C32 C 0.5426(3) 0.3374(8) 0.5198(10) 0.048(2) Uani 0.5 1 d . . . A 1
H32 H 0.5356 0.3579 0.5898 0.057 Uiso 0.5 1 d R . . A 1
C8 C 0.5899(3) 0.5557(10) 0.7639(8) 0.057(3) Uani 0.5 1 d D U . B 1
H8 H 0.6080 0.6061 0.7558 0.069 Uiso 0.5 1 d R . . B 1
C16 C 0.5879(4) 0.2347(7) 0.2240(10) 0.047(3) Uani 0.5 1 d . . . A 1
C9 C 0.5779(5) 0.5447(13) 0.8672(11) 0.086(4) Uani 0.5 1 d D U . B 1
H9 H 0.5922 0.5825 0.9292 0.103 Uiso 0.5 1 d R . . B 1
C36 C 0.5673(5) 0.2428(11) 0.3947(14) 0.075(4) Uani 0.5 1 d D U . A 2
H36 H 0.5752 0.1788 0.4122 0.090 Uiso 0.5 1 calc R . . A 2
C12 C 0.5518(4) 0.5806(10) 0.6935(11) 0.064(3) Uani 0.5 1 d D U . B 2
H12 H 0.5434 0.6258 0.6337 0.076 Uiso 0.5 1 calc R . . B 2
C33 C 0.5436(3) 0.4284(8) 0.3463(9) 0.052(2) Uani 0.5 1 d D U . A 2
H33 H 0.5362 0.5000 0.3307 0.062 Uiso 1 2 d RS T P A 2
C37 C 0.5844(4) 0.3139(7) 0.4712(14) 0.066(3) Uani 0.5 1 d D U . A 2
H37 H 0.6059 0.2988 0.5350 0.079 Uiso 0.5 1 calc R . . A 2
C34 C 0.5272(4) 0.3568(8) 0.2667(12) 0.063(3) Uani 0.5 1 d D U . A 2
H34 H 0.5086 0.3723 0.1966 0.076 Uiso 0.5 1 calc R . . A 2
C35 C 0.5388(4) 0.2629(8) 0.2926(13) 0.067(3) Uani 0.5 1 d D U . A 2
H35 H 0.5275 0.2132 0.2416 0.081 Uiso 0.5 1 calc R . . A 2
C30 C 0.5421(4) 0.2145(7) 0.3761(11) 0.049(3) Uani 0.5 1 d . . . A 1
H30 H 0.5319 0.1556 0.3430 0.058 Uiso 0.5 1 calc R . . A 1
C11 C 0.5407(5) 0.5934(14) 0.7994(12) 0.086(4) Uani 0.5 1 d D U . B 2
H11 H 0.5269 0.6479 0.8192 0.103 Uiso 0.5 1 calc R . . B 2
C27 C 0.6412(3) 0.4052(7) 0.2450(7) 0.046(2) Uani 0.5 1 d D U . A 2
H27 H 0.6249 0.4605 0.2441 0.055 Uiso 0.5 1 calc R . . A 2
C26 C 0.6275(4) 0.3270(7) 0.1747(9) 0.049(2) Uani 0.5 1 d D U . A 2
H26 H 0.6010 0.3278 0.1257 0.059 Uiso 0.5 1 calc R . . A 2
C25 C 0.6524(3) 0.2492(8) 0.1764(10) 0.052(2) Uani 0.5 1 d D U . A 2
H25 H 0.6428 0.1957 0.1297 0.062 Uiso 0.5 1 calc R . . A 2
C24 C 0.6918(3) 0.2484(9) 0.2464(11) 0.045(3) Uani 0.5 1 d D U . A 2
H24 H 0.7086 0.1940 0.2467 0.054 Uiso 0.5 1 calc R . . A 2
C23 C 0.7069(4) 0.3259(7) 0.3160(9) 0.038(2) Uani 0.5 1 d D U . A 2
H23 H 0.7343 0.3274 0.3593 0.045 Uiso 0.5 1 calc R . . A 2
C10 C 0.5549(5) 0.5000 0.8890(12) 0.116(4) Uani 1 2 d S TU P . .
H10 H 0.5434 0.5000 0.9549 0.139 Uiso 1 2 d RS T P B .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.9501 1.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0411 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 '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
-6 3 -2 0.0610
6 -3 2 0.0240
1 0 -1 0.0540
-5 1 3 0.1070
3 1 -1 0.0270
-8 4 1 0.0790
4 -3 0 0.0560
-8 -2 3 0.1000
-4 -1 -8 0.0540
5 2 3 0.0250
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
P2 Cu1 P1 117.97(8) . .
N1 Cu1 P2 121.55(12) 6_565 .
N1 Cu1 P2 121.55(12) . .
N1 Cu1 P1 104.73(12) 6_565 .
N1 Cu1 P1 104.73(12) . .
N1 Cu1 N1 79.2(2) 6_565 .
C38 P2 Cu1 115.4(2) . .
C38 P2 C21 104.2(2) . 6_565
C38 P2 C21 104.2(2) . .
C21 P2 Cu1 113.86(16) . .
C21 P2 Cu1 113.86(16) 6_565 .
C21 P2 C21 104.0(3) 6_565 .
C7 P1 Cu1 114.0(3) . .
C13 P1 Cu1 115.21(18) 6_565 .
C13 P1 Cu1 115.21(18) . .
C13 P1 C7 104.9(3) 6_565 .
C13 P1 C7 104.9(3) . .
C13 P1 C13 101.2(5) . 6_565
F4 P3 F1 85.7(3) . 6_565
F4 P3 F1 85.7(3) . .
F3 P3 F4 91.7(3) 6_565 .
F3 P3 F4 91.7(3) . .
F3 P3 F3 92.6(5) 6_565 .
F3 P3 F1 177.3(4) . 6_565
F3 P3 F1 177.3(4) 6_565 .
F3 P3 F1 87.4(3) 6_565 6_565
F3 P3 F1 87.4(3) . .
F2 P3 F4 177.6(6) . .
F2 P3 F3 90.0(4) . 6_565
F2 P3 F3 90.0(4) . .
F2 P3 F1 92.7(4) . 6_565
F2 P3 F1 92.7(4) . .
F1 P3 F1 92.6(5) 6_565 .
C5 N1 Cu1 110.7(3) . .
C1 N1 Cu1 130.3(4) . .
C1 N1 C5 117.7(4) . .
C39 C38 P2 124.2(6) . .
C39 C38 C43 117.7(7) . .
C43 C38 P2 118.1(5) . .
C38 C39 H39 118.7 . .
C40 C39 C38 122.6(7) . .
C40 C39 H39 118.7 . .
N1 C5 C5 117.9(3) . 6_565
N1 C5 C4 121.6(5) . .
C4 C5 C5 120.4(3) . 6_565
C20 C21 P2 120.6(7) . .
C22 C21 P2 124.3(5) . .
C22 C21 C20 109.6(8) . .
C27 C21 P2 113.5(5) . .
C23 C21 P2 122.0(7) . .
C23 C21 C27 124.4(8) . .
C21 C20 H20 118.8 . .
C19 C20 C21 122.5(13) . .
C19 C20 H20 118.8 . .
N1 C1 Br1 116.4(4) . .
N1 C1 C2 125.9(5) . .
C2 C1 Br1 117.7(4) . .
C39 C40 H40 120.2 . .
C39 C40 C41 119.6(7) . .
C41 C40 H40 120.2 . .
C5 C4 C6 118.3(5) . .
C3 C4 C5 118.3(5) . .
C3 C4 C6 123.4(5) . .
C38 C43 H43 119.8 . .
C42 C43 C38 120.4(7) . .
C42 C43 H43 119.8 . .
C40 C41 H41 120.6 . .
C42 C41 C40 118.9(8) . .
C42 C41 H41 120.6 . .
C43 C42 C41 120.8(8) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C1 C2 H2 121.7 . .
C3 C2 C1 116.7(5) . .
C3 C2 H2 121.7 . .
C8 C7 P1 124.4(6) . .
C8 C7 P1 124.4(6) 6_565 .
C8 C7 C8 71.9(12) 6_565 .
C12 C7 P1 117.6(6) 6_565 .
C12 C7 P1 117.6(6) . .
C12 C7 C12 104.1(12) . 6_565
C20 C19 H19 119.5 . .
C20 C19 C18 121.0(13) . .
C18 C19 H19 119.5 . .
C4 C3 H3 120.1 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.1 . .
C4 C6 H6 119.4 . .
C6 C6 C4 121.2(3) 6_565 .
C6 C6 H6 119.4 6_565 .
C14 C13 P1 128.2(6) . .
C14 C13 C32 108.5(7) . .
C32 C13 P1 115.7(6) . .
C33 C13 P1 114.4(6) . .
C37 C13 P1 123.6(7) . .
C37 C13 C33 119.0(9) . .
C22 O1 C14 114.2(7) . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.6(11) . .
C17 C18 H18 120.2 . .
C14 C15 C16 117.5(9) . .
C14 C15 C30 116.9(10) . .
C30 C15 C16 125.5(10) . .
C21 C22 O1 112.6(8) . .
C21 C22 C17 129.1(9) . .
O1 C22 C17 117.7(9) . .
C13 C14 O1 107.3(7) . .
C13 C14 C15 131.7(9) . .
C15 C14 O1 119.7(8) . .
C18 C17 C22 116.4(10) . .
C18 C17 C16 124.5(9) . .
C22 C17 C16 119.2(9) . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C16 C29 H29A 109.5 . .
C16 C29 H29B 109.5 . .
C16 C29 H29C 109.5 . .
C32 C31 H31 120.0 . .
C30 C31 H31 118.9 . .
C30 C31 C32 121.1(10) . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C16 C28 H28A 109.5 . .
C16 C28 H28B 109.5 . .
C16 C28 H28C 109.5 . .
C13 C32 H32 120.6 . .
C31 C32 C13 118.8(9) . .
C31 C32 H32 120.6 . .
C7 C8 C8 54.1(6) . 6_565
C7 C8 H8 118.7 . .
C7 C8 C9 89.8(9) . 6_565
C7 C8 C9 122.4(13) . .
C8 C8 H8 138.5 6_565 .
C8 C8 C9 43.9(5) 6_565 6_565
C9 C8 C8 83.5(10) . 6_565
C9 C8 H8 144.8 6_565 .
C9 C8 H8 118.9 . .
C9 C8 C9 39.6(12) . 6_565
C15 C16 C29 112.1(9) . .
C15 C16 C28 106.9(9) . .
C17 C16 C15 107.5(9) . .
C17 C16 C29 111.5(9) . .
C17 C16 C28 109.0(10) . .
C29 C16 C28 109.6(10) . .
C8 C9 C8 52.6(9) . 6_565
C8 C9 H9 115.6 . .
C8 C9 H9 138.7 6_565 .
C9 C9 C8 96.5(10) 6_565 .
C9 C9 C8 43.9(5) 6_565 6_565
C9 C9 H9 124.2 6_565 .
C10 C9 C8 88.5(13) . 6_565
C10 C9 C8 129.9(17) . .
C10 C9 C9 53.8(10) . 6_565
C10 C9 H9 114.5 . .
C37 C36 H36 119.1 . .
C37 C36 C35 121.7(14) . .
C35 C36 H36 119.1 . .
C7 C12 H12 119.3 . .
C11 C12 C7 121.4(14) . .
C11 C12 H12 119.3 . .
C13 C33 C33 104.8(5) . 6_565
C13 C33 H33 118.7 . .
C33 C33 H33 15.1 6_565 .
C34 C33 C13 119.2(10) . .
C34 C33 C33 135.7(7) . 6_565
C34 C33 H33 122.0 . .
C13 C37 C36 121.0(13) . .
C13 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C33 C34 H34 120.6 . .
C35 C34 C33 118.8(12) . .
C35 C34 H34 120.6 . .
C36 C35 H35 120.4 . .
C34 C35 C36 119.2(13) . .
C34 C35 H35 120.4 . .
C15 C30 H30 120.0 . .
C31 C30 C15 120.0(10) . .
C31 C30 H30 120.0 . .
C12 C11 H11 124.1 . .
C12 C11 C10 111.7(13) . .
C10 C11 H11 124.1 . .
C21 C27 H27 121.8 . .
C26 C27 C21 116.5(9) . .
C26 C27 H27 121.8 . .
C27 C26 H26 120.0 . .
C25 C26 C27 120.0(10) . .
C25 C26 H26 120.0 . .
C26 C25 H25 119.8 . .
C26 C25 C24 120.3(10) . .
C24 C25 H25 119.8 . .
C25 C24 H24 119.3 . .
C25 C24 C23 121.4(11) . .
C23 C24 H24 119.3 . .
C21 C23 C24 117.0(11) . .
C21 C23 H23 121.5 . .
C24 C23 H23 121.5 . .
C9 C10 C9 72(2) 6_565 .
C9 C10 H10 129.9 . .
C9 C10 H10 129.9 6_565 .
C11 C10 C11 102.1(13) 6_565 .
C11 C10 H10 114.3 . .
C11 C10 H10 114.3 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.893(5) .
Cu1 P2 2.2523(18) .
Cu1 P1 2.295(2) .
Cu1 N1 2.115(4) .
Cu1 N1 2.115(4) 6_565
P2 C38 1.827(8) .
P2 C21 1.839(5) .
P2 C21 1.839(5) 6_565
P1 C7 1.835(8) .
P1 C13 1.796(6) 6_565
P1 C13 1.796(6) .
P3 F4 1.590(6) .
P3 F3 1.553(5) .
P3 F3 1.553(5) 6_565
P3 F2 1.541(7) .
P3 F1 1.591(5) 6_565
P3 F1 1.591(5) .
N1 C5 1.362(6) .
N1 C1 1.299(7) .
C38 C39 1.394(9) .
C38 C43 1.403(11) .
C39 H39 0.9500 .
C39 C40 1.341(11) .
C5 C5 1.419(10) 6_565
C5 C4 1.410(7) .
C21 C20 1.517(16) .
C21 C22 1.374(12) .
C21 C27 1.437(10) .
C21 C23 1.326(11) .
C20 H20 0.9500 .
C20 C19 1.367(18) .
C1 C2 1.402(7) .
C40 H40 0.9500 .
C40 C41 1.417(13) .
C4 C3 1.400(9) .
C4 C6 1.439(8) .
C43 H43 0.9500 .
C43 C42 1.375(12) .
C41 H41 0.9500 .
C41 C42 1.382(12) .
C42 H42 0.9500 .
C2 H2 0.9500 .
C2 C3 1.378(9) .
C7 C8 1.339(11) .
C7 C8 1.339(11) 6_565
C7 C12 1.441(11) 6_565
C7 C12 1.441(11) .
C19 H19 0.9500 .
C19 C18 1.421(18) .
C3 H3 0.9500 .
C6 C6 1.355(14) 6_565
C6 H6 0.9500 .
C13 C14 1.289(11) .
C13 C32 1.606(13) .
C13 C33 1.480(11) .
C13 C37 1.313(11) .
O1 C22 1.401(12) .
O1 C14 1.414(11) .
C18 H18 0.9500 .
C18 C17 1.400(15) .
C15 C14 1.387(14) .
C15 C16 1.538(15) .
C15 C30 1.391(16) .
C22 C17 1.413(14) .
C17 C16 1.510(16) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 C16 1.545(14) .
C31 H31 0.9501 .
C31 C32 1.403(15) .
C31 C30 1.383(17) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 C16 1.556(16) .
C32 H32 0.9501 .
C8 C8 1.57(3) 6_565
C8 H8 0.9500 .
C8 C9 1.370(12) .
C8 C9 1.96(2) 6_565
C9 C8 1.96(2) 6_565
C9 C9 1.26(4) 6_565
C9 H9 0.9497 .
C9 C10 1.066(17) .
C36 H36 0.9500 .
C36 C37 1.390(13) .
C36 C35 1.401(13) .
C12 H12 0.9500 .
C12 C11 1.390(13) .
C33 C33 2.02(2) 6_565
C33 H33 1.0467 .
C33 C34 1.409(11) .
C37 H37 0.9500 .
C34 H34 0.9500 .
C34 C35 1.396(12) .
C35 H35 0.9500 .
C30 H30 0.9500 .
C11 H11 0.9500 .
C11 C10 1.69(2) .
C27 H27 0.9500 .
C27 C26 1.398(11) .
C26 H26 0.9500 .
C26 C25 1.374(11) .
C25 H25 0.9500 .
C25 C24 1.397(12) .
C24 H24 0.9500 .
C24 C23 1.398(12) .
C23 H23 0.9500 .
C10 C9 1.066(17) 6_565
C10 C11 1.69(2) 6_565
C10 H10 0.9369 .
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 0.500 -0.995 467.4 94.0 '0.55 CH2Cl2'
2 0.500 0.000 -0.363 467.4 94.0 '0.55 CH2Cl2'
