#------------------------------------------------------------------------------
#$Date: 2023-03-08 10:39:14 +0200 (Wed, 08 Mar 2023) $
#$Revision: 281731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106874.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_8106874
loop_
_publ_author_name
'Hosten, Eric C.'
'Betz, Richard'
_publ_section_title
;
 Crystal structure of bis(ethyltriphenylphos-phonium)
 tetrabromidocuprate(II), (C20H20P)2[CuBr4]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              355
_journal_page_last               359
_journal_paper_doi               10.1515/ncrs-2014-9028
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         '2(C20 H20 P), Br4 Cu'
_chemical_formula_sum            'C40 H40 Br4 Cu P2'
_chemical_formula_weight         965.84
_chemical_name_common
;
bis(ethyltriphenylphosphonium) tetrabromidocuprate(II)
;
_chemical_name_systematic
;
bis(ethyltriphenylphosphonium) tetrabromidocuprate(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.016(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6469(9)
_cell_length_b                   12.4301(5)
_cell_length_c                   25.5369(9)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.28
_cell_volume                     7822.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Farrugia, 2012), Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97, PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19458
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.138
_exptl_absorpt_coefficient_mu    4.754
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;                                                              
SADABS (Bruker, 2008)                                          
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         19458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0733
_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)+(0.0388P)²+65.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                11882
_reflns_number_total             19458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2014-9028_suppl.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br11 Br 0.41734(4) 0.36082(8) 0.64480(3) 0.0371(2) Uani 1 1 d . . . . .
Br12 Br 0.43208(4) 0.07584(8) 0.62522(4) 0.0426(2) Uani 1 1 d . . . . .
Br13 Br 0.39177(4) 0.16645(7) 0.49817(3) 0.0346(2) Uani 1 1 d . . . . .
Br14 Br 0.29179(4) 0.28102(9) 0.58247(4) 0.0421(2) Uani 1 1 d . . . . .
Br21 Br 0.50791(4) 0.16997(7) 0.09922(4) 0.0354(2) Uani 1 1 d . . . . .
Br22 Br 0.42770(4) 0.26520(9) 0.20742(3) 0.0431(2) Uani 1 1 d . . . . .
Br23 Br 0.36418(4) 0.38624(7) 0.09745(3) 0.0330(2) Uani 1 1 d . . . . .
Br24 Br 0.37217(4) 0.10677(8) 0.05918(4) 0.0416(2) Uani 1 1 d . . . . .
Cu1 Cu 0.38395(4) 0.22207(8) 0.58752(4) 0.0274(2) Uani 1 1 d . . . . .
Cu2 Cu 0.41836(4) 0.23142(8) 0.11547(4) 0.0282(2) Uani 1 1 d . . . . .
P1 P 0.41531(9) 0.77718(18) 0.51221(8) 0.0268(5) Uani 1 1 d . . . . .
P2 P 0.76573(9) 0.18333(19) 0.27438(8) 0.0289(5) Uani 1 1 d . . . . .
P3 P 0.01833(9) 0.27755(17) 0.41696(8) 0.0252(4) Uani 1 1 d . . . . .
P4 P 0.22496(9) 0.30970(19) 0.23191(9) 0.0312(5) Uani 1 1 d . . . . .
C11 C 0.4508(4) 0.8758(7) 0.4763(4) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.4497 0.9448 0.4956 0.047 Uiso 1 1 calc R U . . .
H11B H 0.4892 0.8538 0.4737 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4274(4) 0.8933(9) 0.4209(4) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.4479 0.9501 0.4034 0.080 Uiso 1 1 calc R U . . .
H12B H 0.3892 0.9147 0.4230 0.080 Uiso 1 1 calc R U . . .
H12C H 0.4301 0.8264 0.4008 0.080 Uiso 1 1 calc R U . . .
C21 C 0.8013(3) 0.2580(7) 0.2256(3) 0.0298(19) Uani 1 1 d . . . . .
H21A H 0.8171 0.2071 0.2003 0.036 Uiso 1 1 calc R U . . .
H21B H 0.7751 0.3042 0.2062 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8463(4) 0.3282(9) 0.2484(4) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.8654 0.3641 0.2200 0.075 Uiso 1 1 calc R U . . .
H22B H 0.8720 0.2834 0.2685 0.075 Uiso 1 1 calc R U . . .
H22C H 0.8307 0.3824 0.2716 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0166(4) 0.3807(7) 0.4502(3) 0.034(2) Uani 1 1 d . . . . .
H31A H -0.0205 0.3600 0.4874 0.041 Uiso 1 1 calc R U . . .
H31B H 0.0051 0.4477 0.4492 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0733(4) 0.4024(8) 0.4260(4) 0.037(2) Uani 1 1 d . . . . .
H32A H -0.0695 0.4283 0.3900 0.056 Uiso 1 1 calc R U . . .
H32B H -0.0919 0.4570 0.4467 0.056 Uiso 1 1 calc R U . . .
H32C H -0.0945 0.3357 0.4258 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2776(4) 0.2390(8) 0.1984(4) 0.043(2) Uani 1 1 d . . . . .
H41A H 0.3033 0.2920 0.1840 0.052 Uiso 1 1 calc R U . . .
H41B H 0.2978 0.1937 0.2239 0.052 Uiso 1 1 calc R U . . .
C42 C 0.2562(5) 0.1681(8) 0.1540(4) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.2336 0.2113 0.1300 0.087 Uiso 1 1 calc R U . . .
H42B H 0.2345 0.1095 0.1684 0.087 Uiso 1 1 calc R U . . .
H42C H 0.2868 0.1379 0.1349 0.087 Uiso 1 1 calc R U . . .
C111 C 0.4413(4) 0.7691(8) 0.5783(3) 0.035(2) Uani 1 1 d . . . . .
C112 C 0.4892(4) 0.8141(10) 0.5916(4) 0.056(3) Uani 1 1 d . . . . .
H112 H 0.5081 0.8577 0.5674 0.067 Uiso 1 1 calc R U . . .
C113 C 0.5108(5) 0.7952(12) 0.6426(5) 0.071(4) Uani 1 1 d . . . . .
H113 H 0.5446 0.8265 0.6528 0.086 Uiso 1 1 calc R U . . .
C114 C 0.4840(6) 0.7333(13) 0.6765(4) 0.076(4) Uani 1 1 d . . . . .
H114 H 0.4987 0.7220 0.7107 0.092 Uiso 1 1 calc R U . . .
C115 C 0.4356(7) 0.6863(12) 0.6626(4) 0.081(4) Uani 1 1 d . . . . .
H115 H 0.4175 0.6410 0.6866 0.097 Uiso 1 1 calc R U . . .
C116 C 0.4134(5) 0.7048(10) 0.6135(4) 0.061(3) Uani 1 1 d . . . . .
H116 H 0.3794 0.6740 0.6037 0.073 Uiso 1 1 calc R U . . .
C121 C 0.4215(3) 0.6464(7) 0.4833(3) 0.0277(18) Uani 1 1 d . . . . .
C122 C 0.4618(4) 0.6248(8) 0.4482(3) 0.036(2) Uani 1 1 d . . . . .
H122 H 0.4835 0.6818 0.4354 0.044 Uiso 1 1 calc R U . . .
C123 C 0.4707(4) 0.5201(8) 0.4313(4) 0.039(2) Uani 1 1 d . . . . .
H123 H 0.4989 0.5049 0.4075 0.047 Uiso 1 1 calc R U . . .
C124 C 0.4385(4) 0.4390(8) 0.4496(4) 0.042(2) Uani 1 1 d . . . . .
H124 H 0.4442 0.3674 0.4379 0.050 Uiso 1 1 calc R U . . .
C125 C 0.3979(4) 0.4597(7) 0.4846(4) 0.039(2) Uani 1 1 d . . . . .
H125 H 0.3756 0.4028 0.4965 0.047 Uiso 1 1 calc R U . . .
C126 C 0.3897(4) 0.5623(7) 0.5022(4) 0.036(2) Uani 1 1 d . . . . .
H126 H 0.3625 0.5763 0.5272 0.043 Uiso 1 1 calc R U . . .
C131 C 0.3459(3) 0.8181(6) 0.5137(3) 0.0248(17) Uani 1 1 d . . . . .
C132 C 0.3054(3) 0.7676(7) 0.4836(3) 0.0328(19) Uani 1 1 d . . . . .
H132 H 0.3138 0.7050 0.4640 0.039 Uiso 1 1 calc R U . . .
C133 C 0.2531(4) 0.8084(8) 0.4820(4) 0.039(2) Uani 1 1 d . . . . .
H133 H 0.2253 0.7732 0.4622 0.047 Uiso 1 1 calc R U . . .
C134 C 0.2418(4) 0.9012(9) 0.5097(4) 0.044(3) Uani 1 1 d . . . . .
H134 H 0.2060 0.9297 0.5087 0.053 Uiso 1 1 calc R U . . .
C135 C 0.2817(4) 0.9532(8) 0.5390(4) 0.038(2) Uani 1 1 d . . . . .
H135 H 0.2737 1.0178 0.5572 0.046 Uiso 1 1 calc R U . . .
C136 C 0.3334(4) 0.9096(7) 0.5412(3) 0.036(2) Uani 1 1 d . . . . .
H136 H 0.3607 0.9436 0.5621 0.043 Uiso 1 1 calc R U . . .
C211 C 0.7015(3) 0.1419(7) 0.2480(3) 0.0297(19) Uani 1 1 d . . . . .
C212 C 0.6951(4) 0.1271(7) 0.1944(3) 0.037(2) Uani 1 1 d . . . . .
H212 H 0.7251 0.1378 0.1721 0.044 Uiso 1 1 calc R U . . .
C213 C 0.6453(4) 0.0968(8) 0.1730(4) 0.047(3) Uani 1 1 d . . . . .
H213 H 0.6411 0.0864 0.1363 0.056 Uiso 1 1 calc R U . . .
C214 C 0.6019(4) 0.0818(8) 0.2055(4) 0.048(3) Uani 1 1 d . . . . .
H214 H 0.5675 0.0628 0.1910 0.057 Uiso 1 1 calc R U . . .
C215 C 0.6082(4) 0.0946(8) 0.2600(4) 0.045(2) Uani 1 1 d . . . . .
H215 H 0.5784 0.0822 0.2823 0.054 Uiso 1 1 calc R U . . .
C216 C 0.6576(4) 0.1250(8) 0.2804(4) 0.039(2) Uani 1 1 d . . . . .
H216 H 0.6619 0.1347 0.3172 0.046 Uiso 1 1 calc R U . . .
C221 C 0.7543(3) 0.2719(7) 0.3284(3) 0.0293(18) Uani 1 1 d . . . . .
C222 C 0.7182(4) 0.3558(8) 0.3218(4) 0.038(2) Uani 1 1 d . . . . .
H222 H 0.6972 0.3604 0.2904 0.046 Uiso 1 1 calc R U . . .
C223 C 0.7122(4) 0.4324(8) 0.3595(4) 0.047(3) Uani 1 1 d . . . . .
H223 H 0.6868 0.4891 0.3546 0.057 Uiso 1 1 calc R U . . .
C224 C 0.7436(4) 0.4270(8) 0.4054(4) 0.047(3) Uani 1 1 d . . . . .
H224 H 0.7396 0.4803 0.4317 0.056 Uiso 1 1 calc R U . . .
C225 C 0.7806(4) 0.3439(8) 0.4126(4) 0.044(3) Uani 1 1 d . . . . .
H225 H 0.8023 0.3404 0.4437 0.053 Uiso 1 1 calc R U . . .
C226 C 0.7859(4) 0.2663(8) 0.3742(3) 0.038(2) Uani 1 1 d . . . . .
H226 H 0.8110 0.2091 0.3790 0.045 Uiso 1 1 calc R U . . .
C231 C 0.8052(4) 0.0692(7) 0.2953(3) 0.0309(19) Uani 1 1 d . . . . .
C232 C 0.7846(4) -0.0007(8) 0.3325(4) 0.042(2) Uani 1 1 d . . . . .
H232 H 0.7501 0.0129 0.3471 0.051 Uiso 1 1 calc R U . . .
C233 C 0.8140(5) -0.0894(9) 0.3484(4) 0.052(3) Uani 1 1 d . . . . .
H233 H 0.7994 -0.1376 0.3734 0.063 Uiso 1 1 calc R U . . .
C234 C 0.8640(5) -0.1082(8) 0.3282(4) 0.050(3) Uani 1 1 d . . . . .
H234 H 0.8844 -0.1692 0.3393 0.060 Uiso 1 1 calc R U . . .
C235 C 0.8847(4) -0.0394(9) 0.2919(4) 0.047(3) Uani 1 1 d . . . . .
H235 H 0.9197 -0.0528 0.2783 0.056 Uiso 1 1 calc R U . . .
C236 C 0.8554(4) 0.0504(8) 0.2743(4) 0.039(2) Uani 1 1 d . . . . .
H236 H 0.8697 0.0972 0.2486 0.047 Uiso 1 1 calc R U . . .
C311 C -0.0147(3) 0.1507(7) 0.4238(3) 0.0262(18) Uani 1 1 d . . . . .
C312 C -0.0501(3) 0.1324(8) 0.4635(3) 0.033(2) Uani 1 1 d . . . . .
H312 H -0.0606 0.1906 0.4852 0.039 Uiso 1 1 calc R U . . .
C313 C -0.0710(4) 0.0306(8) 0.4726(4) 0.043(2) Uani 1 1 d . . . . .
H313 H -0.0948 0.0188 0.5009 0.052 Uiso 1 1 calc R U . . .
C314 C -0.0571(4) -0.0529(8) 0.4404(4) 0.043(2) Uani 1 1 d . . . . .
H314 H -0.0722 -0.1224 0.4456 0.051 Uiso 1 1 calc R U . . .
C315 C -0.0212(4) -0.0360(8) 0.4003(4) 0.043(2) Uani 1 1 d . . . . .
H315 H -0.0111 -0.0943 0.3785 0.051 Uiso 1 1 calc R U . . .
C316 C 0.0004(4) 0.0657(7) 0.3917(4) 0.033(2) Uani 1 1 d . . . . .
H316 H 0.0252 0.0771 0.3642 0.040 Uiso 1 1 calc R U . . .
C321 C 0.0213(3) 0.3203(7) 0.3500(3) 0.0251(17) Uani 1 1 d . . . . .
C322 C 0.0497(4) 0.4142(7) 0.3404(3) 0.0319(19) Uani 1 1 d . . . . .
H322 H 0.0705 0.4467 0.3678 0.038 Uiso 1 1 calc R U . . .
C323 C 0.0481(4) 0.4613(8) 0.2912(4) 0.040(2) Uani 1 1 d . . . . .
H323 H 0.0670 0.5265 0.2849 0.048 Uiso 1 1 calc R U . . .
C324 C 0.0185(4) 0.4117(8) 0.2511(4) 0.041(2) Uani 1 1 d . . . . .
H324 H 0.0178 0.4430 0.2172 0.050 Uiso 1 1 calc R U . . .
C325 C -0.0098(4) 0.3184(8) 0.2596(3) 0.040(2) Uani 1 1 d . . . . .
H325 H -0.0295 0.2855 0.2317 0.048 Uiso 1 1 calc R U . . .
C326 C -0.0096(4) 0.2717(8) 0.3092(3) 0.035(2) Uani 1 1 d . . . . .
H326 H -0.0299 0.2082 0.3155 0.042 Uiso 1 1 calc R U . . .
C331 C 0.0862(3) 0.2624(7) 0.4428(3) 0.0266(17) Uani 1 1 d . . . . .
C332 C 0.1041(4) 0.3163(9) 0.4871(4) 0.046(2) Uani 1 1 d . . . . .
H332 H 0.0815 0.3675 0.5036 0.055 Uiso 1 1 calc R U . . .
C333 C 0.1556(4) 0.2945(11) 0.5071(4) 0.056(3) Uani 1 1 d . . . . .
H333 H 0.1682 0.3310 0.5376 0.068 Uiso 1 1 calc R U . . .
C334 C 0.1885(4) 0.2215(8) 0.4834(4) 0.047(3) Uani 1 1 d . . . . .
H334 H 0.2238 0.2079 0.4975 0.057 Uiso 1 1 calc R U . . .
C335 C 0.1709(4) 0.1678(9) 0.4396(5) 0.058(3) Uani 1 1 d . . . . .
H335 H 0.1937 0.1166 0.4233 0.069 Uiso 1 1 calc R U . . .
C336 C 0.1201(4) 0.1883(8) 0.4193(4) 0.046(3) Uani 1 1 d . . . . .
H336 H 0.1079 0.1514 0.3887 0.055 Uiso 1 1 calc R U . . .
C411 C 0.2489(4) 0.3491(8) 0.2953(4) 0.039(2) Uani 1 1 d . . . . .
C412 C 0.2123(4) 0.3650(8) 0.3360(4) 0.041(2) Uani 1 1 d . . . . .
H412 H 0.1745 0.3544 0.3300 0.049 Uiso 1 1 calc R U . . .
C413 C 0.2316(6) 0.3963(9) 0.3847(4) 0.062(4) Uani 1 1 d . . . . .
H413 H 0.2069 0.4060 0.4125 0.075 Uiso 1 1 calc R U . . .
C414 C 0.2850(7) 0.4131(10) 0.3934(5) 0.074(4) Uani 1 1 d . . . . .
H414 H 0.2978 0.4337 0.4273 0.089 Uiso 1 1 calc R U . . .
C415 C 0.3210(6) 0.4006(9) 0.3533(5) 0.066(4) Uani 1 1 d . . . . .
H415 H 0.3585 0.4147 0.3597 0.079 Uiso 1 1 calc R U . . .
C416 C 0.3040(4) 0.3680(9) 0.3039(4) 0.052(3) Uani 1 1 d . . . . .
H416 H 0.3293 0.3588 0.2766 0.062 Uiso 1 1 calc R U . . .
C421 C 0.1692(4) 0.2199(7) 0.2390(3) 0.033(2) Uani 1 1 d . . . . .
C422 C 0.1244(4) 0.2251(8) 0.2049(4) 0.041(2) Uani 1 1 d . . . . .
H422 H 0.1220 0.2811 0.1796 0.049 Uiso 1 1 calc R U . . .
C423 C 0.0832(5) 0.1488(9) 0.2077(5) 0.057(3) Uani 1 1 d . . . . .
H423 H 0.0526 0.1532 0.1848 0.069 Uiso 1 1 calc R U . . .
C424 C 0.0871(5) 0.0683(9) 0.2433(5) 0.060(3) Uani 1 1 d . . . . .
H424 H 0.0593 0.0155 0.2447 0.072 Uiso 1 1 calc R U . . .
C425 C 0.1303(5) 0.0618(8) 0.2772(4) 0.055(3) Uani 1 1 d . . . . .
H425 H 0.1318 0.0054 0.3023 0.066 Uiso 1 1 calc R U . . .
C426 C 0.1717(4) 0.1358(8) 0.2758(4) 0.041(2) Uani 1 1 d . . . . .
H426 H 0.2018 0.1300 0.2994 0.049 Uiso 1 1 calc R U . . .
C431 C 0.2043(3) 0.4245(7) 0.1953(3) 0.0300(19) Uani 1 1 d . . . . .
C432 C 0.2218(3) 0.4422(7) 0.1448(3) 0.0302(19) Uani 1 1 d . . . . .
H432 H 0.2472 0.3947 0.1295 0.036 Uiso 1 1 calc R U . . .
C433 C 0.2017(4) 0.5311(8) 0.1162(3) 0.036(2) Uani 1 1 d . . . . .
H433 H 0.2122 0.5412 0.0809 0.043 Uiso 1 1 calc R U . . .
C434 C 0.1672(4) 0.6030(7) 0.1390(3) 0.036(2) Uani 1 1 d . . . . .
H434 H 0.1545 0.6637 0.1198 0.043 Uiso 1 1 calc R U . . .
C435 C 0.1510(4) 0.5876(8) 0.1892(4) 0.042(2) Uani 1 1 d . . . . .
H435 H 0.1276 0.6383 0.2051 0.051 Uiso 1 1 calc R U . . .
C436 C 0.1686(4) 0.4980(8) 0.2171(4) 0.039(2) Uani 1 1 d . . . . .
H436 H 0.1560 0.4867 0.2516 0.047 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 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Br12 Cu1 Br14 136.66(6) . .
Br12 Cu1 Br13 96.76(5) . .
Br14 Cu1 Br13 97.45(5) . .
Br12 Cu1 Br11 98.06(5) . .
Br14 Cu1 Br11 97.36(5) . .
Br13 Cu1 Br11 139.13(6) . .
Br21 Cu2 Br23 138.08(6) . .
Br21 Cu2 Br24 96.92(5) . .
Br23 Cu2 Br24 98.52(5) . .
Br21 Cu2 Br22 98.87(5) . .
Br23 Cu2 Br22 95.26(5) . .
Br24 Cu2 Br22 137.83(6) . .
C11 P1 C131 107.2(4) . .
C11 P1 C121 111.6(4) . .
C131 P1 C121 110.8(4) . .
C11 P1 C111 110.8(5) . .
C131 P1 C111 108.7(4) . .
C121 P1 C111 107.8(4) . .
C211 P2 C221 108.5(4) . .
C211 P2 C21 109.1(4) . .
C221 P2 C21 107.6(4) . .
C211 P2 C231 110.9(4) . .
C221 P2 C231 110.3(4) . .
C21 P2 C231 110.3(4) . .
C31 P3 C311 111.5(4) . .
C31 P3 C321 105.8(4) . .
C311 P3 C321 112.4(4) . .
C31 P3 C331 110.9(4) . .
C311 P3 C331 107.2(4) . .
C321 P3 C331 109.2(4) . .
C431 P4 C421 110.0(4) . .
C431 P4 C411 110.2(4) . .
C421 P4 C411 108.8(4) . .
C431 P4 C41 110.2(4) . .
C421 P4 C41 107.9(5) . .
C411 P4 C41 109.7(5) . .
C12 C11 P1 113.3(7) . .
C12 C11 H11A 108.9 . .
P1 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
P1 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C22 C21 P2 113.1(6) . .
C22 C21 H21A 109.0 . .
P2 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
P2 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C32 C31 P3 112.3(6) . .
C32 C31 H31A 109.2 . .
P3 C31 H31A 109.2 . .
C32 C31 H31B 109.2 . .
P3 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C42 C41 P4 113.3(7) . .
C42 C41 H41A 108.9 . .
P4 C41 H41A 108.9 . .
C42 C41 H41B 108.9 . .
P4 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C112 C111 C116 121.2(9) . .
C112 C111 P1 120.7(8) . .
C116 C111 P1 117.7(7) . .
C111 C112 C113 118.5(12) . .
C111 C112 H112 120.8 . .
C113 C112 H112 120.8 . .
C114 C113 C112 120.4(11) . .
C114 C113 H113 119.8 . .
C112 C113 H113 119.8 . .
C113 C114 C115 120.9(11) . .
C113 C114 H114 119.5 . .
C115 C114 H114 119.5 . .
C114 C115 C116 119.7(13) . .
C114 C115 H115 120.1 . .
C116 C115 H115 120.1 . .
C115 C116 C111 119.2(11) . .
C115 C116 H116 120.4 . .
C111 C116 H116 120.4 . .
C122 C121 C126 119.6(8) . .
C122 C121 P1 120.8(7) . .
C126 C121 P1 119.0(6) . .
C121 C122 C123 120.3(9) . .
C121 C122 H122 119.9 . .
C123 C122 H122 119.9 . .
C124 C123 C122 119.2(9) . .
C124 C123 H123 120.4 . .
C122 C123 H123 120.4 . .
C123 C124 C125 121.0(9) . .
C123 C124 H124 119.5 . .
C125 C124 H124 119.5 . .
C126 C125 C124 120.1(9) . .
C126 C125 H125 120.0 . .
C124 C125 H125 120.0 . .
C125 C126 C121 119.8(9) . .
C125 C126 H126 120.1 . .
C121 C126 H126 120.1 . .
C136 C131 C132 119.3(8) . .
C136 C131 P1 118.0(6) . .
C132 C131 P1 122.4(7) . .
C133 C132 C131 120.5(9) . .
C133 C132 H132 119.8 . .
C131 C132 H132 119.8 . .
C134 C133 C132 119.0(9) . .
C134 C133 H133 120.5 . .
C132 C133 H133 120.5 . .
C133 C134 C135 121.2(9) . .
C133 C134 H134 119.4 . .
C135 C134 H134 119.4 . .
C134 C135 C136 119.0(9) . .
C134 C135 H135 120.5 . .
C136 C135 H135 120.5 . .
C131 C136 C135 121.0(8) . .
C131 C136 H136 119.5 . .
C135 C136 H136 119.5 . .
C212 C211 C216 119.5(8) . .
C212 C211 P2 119.7(7) . .
C216 C211 P2 120.8(7) . .
C213 C212 C211 120.5(9) . .
C213 C212 H212 119.7 . .
C211 C212 H212 119.7 . .
C214 C213 C212 119.4(9) . .
C214 C213 H213 120.3 . .
C212 C213 H213 120.3 . .
C213 C214 C215 120.6(9) . .
C213 C214 H214 119.7 . .
C215 C214 H214 119.7 . .
C216 C215 C214 119.3(9) . .
C216 C215 H215 120.3 . .
C214 C215 H215 120.3 . .
C215 C216 C211 120.7(9) . .
C215 C216 H216 119.7 . .
C211 C216 H216 119.7 . .
C222 C221 C226 119.3(9) . .
C222 C221 P2 118.7(7) . .
C226 C221 P2 121.4(7) . .
C223 C222 C221 121.2(9) . .
C223 C222 H222 119.4 . .
C221 C222 H222 119.4 . .
C222 C223 C224 119.7(10) . .
C222 C223 H223 120.2 . .
C224 C223 H223 120.2 . .
C225 C224 C223 120.1(9) . .
C225 C224 H224 120.0 . .
C223 C224 H224 120.0 . .
C226 C225 C224 119.6(10) . .
C226 C225 H225 120.2 . .
C224 C225 H225 120.2 . .
C225 C226 C221 120.1(9) . .
C225 C226 H226 120.0 . .
C221 C226 H226 120.0 . .
C236 C231 C232 120.1(9) . .
C236 C231 P2 120.2(7) . .
C232 C231 P2 119.7(7) . .
C233 C232 C231 120.4(10) . .
C233 C232 H232 119.8 . .
C231 C232 H232 119.8 . .
C234 C233 C232 120.0(10) . .
C234 C233 H233 120.0 . .
C232 C233 H233 120.0 . .
C233 C234 C235 120.0(10) . .
C233 C234 H234 120.0 . .
C235 C234 H234 120.0 . .
C234 C235 C236 121.3(10) . .
C234 C235 H235 119.4 . .
C236 C235 H235 119.4 . .
C231 C236 C235 118.2(9) . .
C231 C236 H236 120.9 . .
C235 C236 H236 120.9 . .
C312 C311 C316 119.4(8) . .
C312 C311 P3 121.1(7) . .
C316 C311 P3 119.1(6) . .
C311 C312 C313 121.3(9) . .
C311 C312 H312 119.4 . .
C313 C312 H312 119.4 . .
C314 C313 C312 119.5(9) . .
C314 C313 H313 120.3 . .
C312 C313 H313 120.3 . .
C313 C314 C315 120.0(9) . .
C313 C314 H314 120.0 . .
C315 C314 H314 120.0 . .
C314 C315 C316 120.5(9) . .
C314 C315 H315 119.7 . .
C316 C315 H315 119.7 . .
C315 C316 C311 119.4(9) . .
C315 C316 H316 120.3 . .
C311 C316 H316 120.3 . .
C322 C321 C326 119.7(7) . .
C322 C321 P3 116.7(6) . .
C326 C321 P3 123.1(6) . .
C323 C322 C321 120.7(8) . .
C323 C322 H322 119.6 . .
C321 C322 H322 119.6 . .
C322 C323 C324 119.1(9) . .
C322 C323 H323 120.5 . .
C324 C323 H323 120.5 . .
C325 C324 C323 121.3(8) . .
C325 C324 H324 119.4 . .
C323 C324 H324 119.4 . .
C324 C325 C326 120.2(9) . .
C324 C325 H325 119.9 . .
C326 C325 H325 119.9 . .
C325 C326 C321 119.1(8) . .
C325 C326 H326 120.5 . .
C321 C326 H326 120.5 . .
C332 C331 C336 119.5(8) . .
C332 C331 P3 122.1(7) . .
C336 C331 P3 118.3(6) . .
C331 C332 C333 118.9(10) . .
C331 C332 H332 120.5 . .
C333 C332 H332 120.5 . .
C334 C333 C332 121.0(9) . .
C334 C333 H333 119.5 . .
C332 C333 H333 119.5 . .
C333 C334 C335 120.3(9) . .
C333 C334 H334 119.9 . .
C335 C334 H334 119.9 . .
C334 C335 C336 119.5(10) . .
C334 C335 H335 120.2 . .
C336 C335 H335 120.2 . .
C335 C336 C331 120.9(9) . .
C335 C336 H336 119.6 . .
C331 C336 H336 119.6 . .
C416 C411 C412 119.9(9) . .
C416 C411 P4 119.7(8) . .
C412 C411 P4 120.4(8) . .
C413 C412 C411 119.5(11) . .
C413 C412 H412 120.2 . .
C411 C412 H412 120.2 . .
C414 C413 C412 120.8(12) . .
C414 C413 H413 119.6 . .
C412 C413 H413 119.6 . .
C413 C414 C415 120.1(11) . .
C413 C414 H414 120.0 . .
C415 C414 H414 120.0 . .
C414 C415 C416 121.5(12) . .
C414 C415 H415 119.2 . .
C416 C415 H415 119.2 . .
C415 C416 C411 118.1(12) . .
C415 C416 H416 120.9 . .
C411 C416 H416 120.9 . .
C422 C421 C426 118.4(9) . .
C422 C421 P4 120.7(7) . .
C426 C421 P4 120.6(7) . .
C423 C422 C421 120.4(9) . .
C423 C422 H422 119.8 . .
C421 C422 H422 119.8 . .
C424 C423 C422 119.7(11) . .
C424 C423 H423 120.1 . .
C422 C423 H423 120.1 . .
C423 C424 C425 121.0(10) . .
C423 C424 H424 119.5 . .
C425 C424 H424 119.5 . .
C424 C425 C426 121.0(10) . .
C424 C425 H425 119.5 . .
C426 C425 H425 119.5 . .
C425 C426 C421 119.4(10) . .
C425 C426 H426 120.3 . .
C421 C426 H426 120.3 . .
C432 C431 C436 118.5(8) . .
C432 C431 P4 121.8(7) . .
C436 C431 P4 119.7(7) . .
C431 C432 C433 119.7(8) . .
C431 C432 H432 120.1 . .
C433 C432 H432 120.1 . .
C434 C433 C432 120.3(8) . .
C434 C433 H433 119.8 . .
C432 C433 H433 119.8 . .
C435 C434 C433 120.1(9) . .
C435 C434 H434 119.9 . .
C433 C434 H434 119.9 . .
C434 C435 C436 120.2(9) . .
C434 C435 H435 119.9 . .
C436 C435 H435 119.9 . .
C435 C436 C431 121.1(9) . .
C435 C436 H436 119.5 . .
C431 C436 H436 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br11 Cu1 2.3975(13) .
Br12 Cu1 2.3659(14) .
Br13 Cu1 2.3954(12) .
Br14 Cu1 2.3880(13) .
Br21 Cu2 2.3790(13) .
Br22 Cu2 2.3923(13) .
Br23 Cu2 2.3826(13) .
Br24 Cu2 2.3886(14) .
P1 C11 1.771(9) .
P1 C131 1.786(8) .
P1 C121 1.793(9) .
P1 C111 1.798(9) .
P2 C211 1.785(9) .
P2 C221 1.792(9) .
P2 C21 1.795(8) .
P2 C231 1.796(9) .
P3 C31 1.770(9) .
P3 C311 1.784(8) .
P3 C321 1.793(8) .
P3 C331 1.798(8) .
P4 C431 1.776(9) .
P4 C421 1.782(9) .
P4 C411 1.782(10) .
P4 C41 1.796(9) .
C11 C12 1.534(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 C22 1.520(13) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C31 C32 1.543(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 C42 1.523(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C111 C112 1.346(13) .
C111 C116 1.393(14) .
C112 C113 1.418(16) .
C112 H112 0.9500 .
C113 C114 1.342(19) .
C113 H113 0.9500 .
C114 C115 1.369(19) .
C114 H114 0.9500 .
C115 C116 1.380(14) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C122 1.376(12) .
C121 C126 1.397(12) .
C122 C123 1.390(13) .
C122 H122 0.9500 .
C123 C124 1.371(13) .
C123 H123 0.9500 .
C124 C125 1.377(13) .
C124 H124 0.9500 .
C125 C126 1.367(12) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C136 1.375(12) .
C131 C132 1.398(11) .
C132 C133 1.385(13) .
C132 H132 0.9500 .
C133 C134 1.384(14) .
C133 H133 0.9500 .
C134 C135 1.385(14) .
C134 H134 0.9500 .
C135 C136 1.385(12) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C211 C212 1.388(12) .
C211 C216 1.390(12) .
C212 C213 1.387(13) .
C212 H212 0.9500 .
C213 C214 1.377(14) .
C213 H213 0.9500 .
C214 C215 1.405(14) .
C214 H214 0.9500 .
C215 C216 1.370(13) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C222 1.378(12) .
C221 C226 1.395(12) .
C222 C223 1.365(13) .
C222 H222 0.9500 .
C223 C224 1.393(15) .
C223 H223 0.9500 .
C224 C225 1.389(15) .
C224 H224 0.9500 .
C225 C226 1.384(13) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 C236 1.377(13) .
C231 C232 1.389(12) .
C232 C233 1.376(14) .
C232 H232 0.9500 .
C233 C234 1.365(15) .
C233 H233 0.9500 .
C234 C235 1.368(15) .
C234 H234 0.9500 .
C235 C236 1.399(13) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C311 C312 1.369(11) .
C311 C316 1.391(12) .
C312 C313 1.388(13) .
C312 H312 0.9500 .
C313 C314 1.372(14) .
C313 H313 0.9500 .
C314 C315 1.381(13) .
C314 H314 0.9500 .
C315 C316 1.391(13) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C322 1.387(12) .
C321 C326 1.414(11) .
C322 C323 1.385(12) .
C322 H322 0.9500 .
C323 C324 1.391(14) .
C323 H323 0.9500 .
C324 C325 1.373(14) .
C324 H324 0.9500 .
C325 C326 1.392(12) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C331 C332 1.378(12) .
C331 C336 1.387(12) .
C332 C333 1.387(14) .
C332 H332 0.9500 .
C333 C334 1.365(15) .
C333 H333 0.9500 .
C334 C335 1.368(15) .
C334 H334 0.9500 .
C335 C336 1.371(13) .
C335 H335 0.9500 .
C336 H336 0.9500 .
C411 C416 1.393(14) .
C411 C412 1.400(13) .
C412 C413 1.380(14) .
C412 H412 0.9500 .
C413 C414 1.347(18) .
C413 H413 0.9500 .
C414 C415 1.377(18) .
C414 H414 0.9500 .
C415 C416 1.382(15) .
C415 H415 0.9500 .
C416 H416 0.9500 .
C421 C422 1.396(13) .
C421 C426 1.406(12) .
C422 C423 1.392(14) .
C422 H422 0.9500 .
C423 C424 1.355(16) .
C423 H423 0.9500 .
C424 C425 1.361(17) .
C424 H424 0.9500 .
C425 C426 1.375(15) .
C425 H425 0.9500 .
C426 H426 0.9500 .
C431 C432 1.385(11) .
C431 C436 1.391(12) .
C432 C433 1.410(12) .
C432 H432 0.9500 .
C433 C434 1.372(13) .
C433 H433 0.9500 .
C434 C435 1.362(13) .
C434 H434 0.9500 .
C435 C436 1.387(13) .
C435 H435 0.9500 .
C436 H436 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C42 H42C Br24 0.98 2.91 3.854(10) 162.5 .
C114 H114 Br22 0.95 2.75 3.646(11) 158.0 3_666
C136 H136 Br12 0.95 2.88 3.821(9) 170.8 1_565
C313 H313 Br23 0.95 2.93 3.737(10) 143.6 4_566
C334 H334 Br14 0.95 2.87 3.633(10) 138.5 .
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
C131 P1 C11 C12 -56.6(8) . . . .
C121 P1 C11 C12 64.8(8) . . . .
C111 P1 C11 C12 -175.1(7) . . . .
C211 P2 C21 C22 160.3(7) . . . .
C221 P2 C21 C22 42.8(8) . . . .
C231 P2 C21 C22 -77.6(8) . . . .
C311 P3 C31 C32 -65.5(7) . . . .
C321 P3 C31 C32 57.0(7) . . . .
C331 P3 C31 C32 175.2(6) . . . .
C431 P4 C41 C42 -79.6(8) . . . .
C421 P4 C41 C42 40.5(8) . . . .
C411 P4 C41 C42 158.9(7) . . . .
C11 P1 C111 C112 -14.9(10) . . . .
C131 P1 C111 C112 -132.4(8) . . . .
C121 P1 C111 C112 107.4(9) . . . .
C11 P1 C111 C116 172.2(8) . . . .
C131 P1 C111 C116 54.7(9) . . . .
C121 P1 C111 C116 -65.4(9) . . . .
C116 C111 C112 C113 -0.3(16) . . . .
P1 C111 C112 C113 -172.9(8) . . . .
C111 C112 C113 C114 0.2(18) . . . .
C112 C113 C114 C115 1(2) . . . .
C113 C114 C115 C116 -2(2) . . . .
C114 C115 C116 C111 2(2) . . . .
C112 C111 C116 C115 -0.6(18) . . . .
P1 C111 C116 C115 172.2(10) . . . .
C11 P1 C121 C122 18.0(8) . . . .
C131 P1 C121 C122 137.3(7) . . . .
C111 P1 C121 C122 -103.8(7) . . . .
C11 P1 C121 C126 -170.9(7) . . . .
C131 P1 C121 C126 -51.6(8) . . . .
C111 P1 C121 C126 67.3(8) . . . .
C126 C121 C122 C123 0.3(13) . . . .
P1 C121 C122 C123 171.4(7) . . . .
C121 C122 C123 C124 0.9(14) . . . .
C122 C123 C124 C125 -0.7(14) . . . .
C123 C124 C125 C126 -0.8(15) . . . .
C124 C125 C126 C121 2.0(14) . . . .
C122 C121 C126 C125 -1.8(13) . . . .
P1 C121 C126 C125 -173.0(7) . . . .
C11 P1 C131 C136 -67.0(8) . . . .
C121 P1 C131 C136 171.1(6) . . . .
C111 P1 C131 C136 52.8(8) . . . .
C11 P1 C131 C132 105.9(8) . . . .
C121 P1 C131 C132 -16.0(8) . . . .
C111 P1 C131 C132 -134.3(7) . . . .
C136 C131 C132 C133 -0.9(13) . . . .
P1 C131 C132 C133 -173.7(7) . . . .
C131 C132 C133 C134 1.5(13) . . . .
C132 C133 C134 C135 -0.3(14) . . . .
C133 C134 C135 C136 -1.5(14) . . . .
C132 C131 C136 C135 -0.9(13) . . . .
P1 C131 C136 C135 172.2(7) . . . .
C134 C135 C136 C131 2.1(14) . . . .
C221 P2 C211 C212 144.1(7) . . . .
C21 P2 C211 C212 27.2(9) . . . .
C231 P2 C211 C212 -94.5(8) . . . .
C221 P2 C211 C216 -35.3(9) . . . .
C21 P2 C211 C216 -152.3(7) . . . .
C231 P2 C211 C216 86.0(8) . . . .
C216 C211 C212 C213 0.6(14) . . . .
P2 C211 C212 C213 -178.9(8) . . . .
C211 C212 C213 C214 0.3(15) . . . .
C212 C213 C214 C215 -1.5(16) . . . .
C213 C214 C215 C216 1.8(16) . . . .
C214 C215 C216 C211 -0.9(15) . . . .
C212 C211 C216 C215 -0.3(14) . . . .
P2 C211 C216 C215 179.1(8) . . . .
C211 P2 C221 C222 -49.0(8) . . . .
C21 P2 C221 C222 68.9(8) . . . .
C231 P2 C221 C222 -170.7(7) . . . .
C211 P2 C221 C226 139.5(7) . . . .
C21 P2 C221 C226 -102.6(8) . . . .
C231 P2 C221 C226 17.8(8) . . . .
C226 C221 C222 C223 -1.2(13) . . . .
P2 C221 C222 C223 -172.8(7) . . . .
C221 C222 C223 C224 1.0(15) . . . .
C222 C223 C224 C225 -0.1(15) . . . .
C223 C224 C225 C226 -0.5(14) . . . .
C224 C225 C226 C221 0.3(14) . . . .
C222 C221 C226 C225 0.5(13) . . . .
P2 C221 C226 C225 172.0(7) . . . .
C211 P2 C231 C236 121.5(7) . . . .
C221 P2 C231 C236 -118.3(7) . . . .
C21 P2 C231 C236 0.4(8) . . . .
C211 P2 C231 C232 -58.0(8) . . . .
C221 P2 C231 C232 62.2(8) . . . .
C21 P2 C231 C232 -179.0(7) . . . .
C236 C231 C232 C233 -0.5(14) . . . .
P2 C231 C232 C233 178.9(8) . . . .
C231 C232 C233 C234 1.1(15) . . . .
C232 C233 C234 C235 -0.6(16) . . . .
C233 C234 C235 C236 -0.6(15) . . . .
C232 C231 C236 C235 -0.6(13) . . . .
P2 C231 C236 C235 179.9(7) . . . .
C234 C235 C236 C231 1.2(14) . . . .
C31 P3 C311 C312 -20.3(8) . . . .
C321 P3 C311 C312 -138.8(7) . . . .
C331 P3 C311 C312 101.2(7) . . . .
C31 P3 C311 C316 166.9(7) . . . .
C321 P3 C311 C316 48.3(8) . . . .
C331 P3 C311 C316 -71.6(7) . . . .
C316 C311 C312 C313 0.4(13) . . . .
P3 C311 C312 C313 -172.4(7) . . . .
C311 C312 C313 C314 -1.8(14) . . . .
C312 C313 C314 C315 2.2(15) . . . .
C313 C314 C315 C316 -1.2(14) . . . .
C314 C315 C316 C311 -0.2(14) . . . .
C312 C311 C316 C315 0.6(13) . . . .
P3 C311 C316 C315 173.5(7) . . . .
C31 P3 C321 C322 62.7(7) . . . .
C311 P3 C321 C322 -175.4(6) . . . .
C331 P3 C321 C322 -56.7(8) . . . .
C31 P3 C321 C326 -108.4(8) . . . .
C311 P3 C321 C326 13.5(9) . . . .
C331 P3 C321 C326 132.2(7) . . . .
C326 C321 C322 C323 0.1(13) . . . .
P3 C321 C322 C323 -171.3(7) . . . .
C321 C322 C323 C324 -1.4(13) . . . .
C322 C323 C324 C325 1.1(14) . . . .
C323 C324 C325 C326 0.5(14) . . . .
C324 C325 C326 C321 -1.7(14) . . . .
C322 C321 C326 C325 1.4(13) . . . .
P3 C321 C326 C325 172.2(7) . . . .
C31 P3 C331 C332 7.6(9) . . . .
C311 P3 C331 C332 -114.3(8) . . . .
C321 P3 C331 C332 123.8(8) . . . .
C31 P3 C331 C336 -176.8(7) . . . .
C311 P3 C331 C336 61.3(8) . . . .
C321 P3 C331 C336 -60.7(8) . . . .
C336 C331 C332 C333 -0.3(15) . . . .
P3 C331 C332 C333 175.2(8) . . . .
C331 C332 C333 C334 0.4(16) . . . .
C332 C333 C334 C335 -0.4(17) . . . .
C333 C334 C335 C336 0.4(18) . . . .
C334 C335 C336 C331 -0.4(18) . . . .
C332 C331 C336 C335 0.3(16) . . . .
P3 C331 C336 C335 -175.3(9) . . . .
C431 P4 C411 C416 -93.3(8) . . . .
C421 P4 C411 C416 146.0(8) . . . .
C41 P4 C411 C416 28.2(9) . . . .
C431 P4 C411 C412 84.3(8) . . . .
C421 P4 C411 C412 -36.3(9) . . . .
C41 P4 C411 C412 -154.2(8) . . . .
C416 C411 C412 C413 -1.9(14) . . . .
P4 C411 C412 C413 -179.6(8) . . . .
C411 C412 C413 C414 1.0(16) . . . .
C412 C413 C414 C415 0.9(19) . . . .
C413 C414 C415 C416 -1.8(19) . . . .
C414 C415 C416 C411 0.8(17) . . . .
C412 C411 C416 C415 1.0(15) . . . .
P4 C411 C416 C415 178.7(8) . . . .
C431 P4 C421 C422 20.5(9) . . . .
C411 P4 C421 C422 141.3(8) . . . .
C41 P4 C421 C422 -99.7(8) . . . .
C431 P4 C421 C426 -165.8(7) . . . .
C411 P4 C421 C426 -45.0(8) . . . .
C41 P4 C421 C426 74.0(8) . . . .
C426 C421 C422 C423 0.4(14) . . . .
P4 C421 C422 C423 174.3(8) . . . .
C421 C422 C423 C424 -0.9(17) . . . .
C422 C423 C424 C425 1.3(18) . . . .
C423 C424 C425 C426 -1.2(17) . . . .
C424 C425 C426 C421 0.7(16) . . . .
C422 C421 C426 C425 -0.3(14) . . . .
P4 C421 C426 C425 -174.2(8) . . . .
C421 P4 C431 C432 -109.6(7) . . . .
C411 P4 C431 C432 130.4(7) . . . .
C41 P4 C431 C432 9.2(9) . . . .
C421 P4 C431 C436 69.0(8) . . . .
C411 P4 C431 C436 -51.0(9) . . . .
C41 P4 C431 C436 -172.2(8) . . . .
C436 C431 C432 C433 -2.4(13) . . . .
P4 C431 C432 C433 176.2(7) . . . .
C431 C432 C433 C434 3.4(13) . . . .
C432 C433 C434 C435 -1.5(14) . . . .
C433 C434 C435 C436 -1.2(14) . . . .
C434 C435 C436 C431 2.2(15) . . . .
C432 C431 C436 C435 -0.4(14) . . . .
P4 C431 C436 C435 -179.0(7) . . . .
