#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:37:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180047 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034163.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_7034163
loop_
_publ_author_name
'Heindl, Claudia'
'Kuntz, Andrea'
'Peresypkina, Eugenia V.'
'Virovets, Alexander V.'
'Zabel, Manfred'
'Lüdeker, David'
'Brunklaus, Gunther'
'Scheer, Manfred'
_publ_section_title
;
 Unexpected fragmentations of triphosphaferrocene - formation of
 supramolecular assemblies containing the (1,2,4-P3C2Mes2)(-) ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6502
_journal_page_last               6509
_journal_paper_doi               10.1039/c5dt00303b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_structural
'[{Cu5Br(CH3CN)5(P3C20H22)4Cu(MeCN)2CuBr2}2Cu(CH3CN)2] CuBr2 *2(CH3CN)'
_chemical_formula_sum            'C196 H230 Br8 Cu16 N18 P24'
_chemical_formula_weight         5237.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.6111(4)
_cell_length_b                   20.1860(2)
_cell_length_c                   23.5404(3)
_cell_measurement_reflns_used    36954
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      3.1120
_cell_volume                     12325.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Supernova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.282
_diffrn_reflns_theta_min         2.774
_diffrn_source                   'Supernova Cu'
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       prism
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.2506
_exptl_crystal_size_mid          0.1262
_exptl_crystal_size_min          0.0391
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2350
_refine_ls_number_reflns         38117
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0589
_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)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                33313
_reflns_number_total             38117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00303b2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7034160--7034167.cif.'
_cod_database_code               7034163
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Cu1A Cu 0.9872(2) 0.1824(4) 0.0030(3) 0.125(2) Uani 0.5 1 d . . P . .
Cu2A Cu 0.9868(2) 0.3402(4) -0.0004(4) 0.131(2) Uani 0.5 1 d . . P . .
Br1A Br 0.98306(11) 0.2665(2) 0.06417(12) 0.1629(14) Uani 1 1 d . . . . .
Br2A Br 0.9908(3) 0.0976(3) -0.0562(4) 0.187(3) Uani 0.5 1 d . . P . .
Br3A Br 0.9960(3) 0.4032(4) -0.0746(5) 0.251(6) Uani 0.5 1 d . . P . .
Br2 Br 0.72700(8) -0.13472(8) 0.16258(8) 0.0952(5) Uani 1 1 d . . . . .
Br5 Br 0.56128(4) 0.28395(6) 0.23150(5) 0.0534(2) Uani 1 1 d . . . . .
Br6 Br 1.41154(4) 0.21598(6) 0.43070(4) 0.0518(2) Uani 1 1 d . . . . .
Cu21 Cu 0.67956(8) -0.03554(8) 0.14856(8) 0.0518(4) Uani 0.85 1 d . . P A 1
Br11 Br 0.59851(6) -0.03338(7) 0.07936(7) 0.0622(3) Uani 0.85 1 d . . P A 1
Cu22 Cu 0.7601(5) -0.0411(6) 0.2125(6) 0.070(3) Uiso 0.15 1 d . . P A 2
Br12 Br 0.8424(5) -0.0601(6) 0.2673(6) 0.094(3) Uiso 0.15 1 d . . P A 2
Cu3A Cu 0.63273(5) 0.24139(7) 0.18731(6) 0.0424(3) Uani 0.95 1 d . . P . .
Cu3B Cu 0.6222(8) 0.3787(9) 0.2819(9) 0.026(4) Uiso 0.05 1 d . . P . .
N31 N 0.5853(8) 0.4596(11) 0.2569(10) 0.058(6) Uani 0.5 1 d . . P . .
C31A C 0.5575(11) 0.4798(11) 0.2355(13) 0.105(17) Uani 0.5 1 d D . P . .
C31B C 0.5121(10) 0.5012(16) 0.1895(15) 0.093(11) Uani 0.5 1 d D . P . .
H31L H 0.4956 0.5393 0.2035 0.140 Uiso 0.5 1 calc R U P . .
H31M H 0.4874 0.4646 0.1804 0.140 Uiso 0.5 1 calc R U P . .
H31N H 0.5237 0.5137 0.1542 0.140 Uiso 0.5 1 calc DR U P . .
Cu4 Cu 0.62886(5) 0.23802(6) 0.30787(6) 0.0406(3) Uani 1 1 d . . . . .
Cu5 Cu 0.72015(5) 0.21294(6) 0.36164(6) 0.0397(3) Uani 1 1 d . . . . .
Cu7 Cu 0.77190(5) 0.39685(7) 0.27966(6) 0.0437(3) Uani 1 1 d . . . . .
Cu8 Cu 0.77069(5) 0.29786(7) 0.20461(6) 0.0450(3) Uani 1 1 d . . . . .
Cu9 Cu 0.63846(6) 0.51308(8) 0.00300(7) 0.0545(3) Uani 1 1 d . . . . .
Cu10 Cu 0.98891(5) 0.24994(8) 0.44997(6) 0.0475(3) Uani 1 1 d . . . . .
Cu11 Cu 1.20053(5) 0.20428(6) 0.30135(5) 0.0366(2) Uani 1 1 d . . . . .
Cu12 Cu 1.34071(5) 0.26108(6) 0.35019(5) 0.0370(2) Uani 1 1 d . . . . .
Cu13 Cu 1.34582(4) 0.26570(6) 0.47328(5) 0.0350(2) Uani 1 1 d . . . . .
Cu14 Cu 1.25549(4) 0.29467(5) 0.48328(5) 0.0339(2) Uani 1 1 d . . . . .
Cu15 Cu 1.33258(5) -0.02707(7) 0.17713(6) 0.0461(3) Uani 1 1 d . . . . .
Cu16 Cu 1.29136(7) 0.53849(7) 0.28760(7) 0.0493(3) Uani 0.95 1 d . . P B 1
Br4A Br 1.37178(5) 0.53444(7) 0.25940(6) 0.0677(3) Uani 0.95 1 d . . P B 1
Cu17 Cu 1.2142(8) 0.5459(10) 0.3145(9) 0.030(4) Uiso 0.05 1 d . . P B 2
Br4B Br 1.1316(9) 0.5720(11) 0.3311(10) 0.058(5) Uiso 0.05 1 d . . P B 2
Br3 Br 1.24553(8) 0.63846(7) 0.28258(7) 0.0907(5) Uani 1 1 d . . . . .
Cu18 Cu 1.20128(5) 0.10957(6) 0.37983(5) 0.0364(2) Uani 1 1 d . . . . .
P11 P 0.71650(10) 0.40087(13) 0.19016(11) 0.0490(5) Uani 1 1 d . . . . .
P12 P 0.66139(9) 0.33389(13) 0.14919(12) 0.0486(5) Uani 1 1 d . . . . .
P13 P 0.67767(10) 0.43945(13) 0.06814(12) 0.0508(5) Uani 1 1 d . . . . .
P21 P 0.80068(8) 0.23592(12) 0.35520(11) 0.0452(5) Uani 1 1 d . . . . .
P22 P 0.82393(9) 0.30128(13) 0.29745(11) 0.0460(5) Uani 1 1 d . . . . .
P23 P 0.91396(8) 0.25185(13) 0.38461(11) 0.0468(5) Uani 1 1 d . . . . .
P31 P 0.72327(10) 0.39520(11) 0.34746(11) 0.0461(5) Uani 1 1 d . . . . .
P32 P 0.67820(9) 0.31699(11) 0.36718(10) 0.0399(4) Uani 1 1 d . . . . .
P33 P 0.68332(10) 0.42700(11) 0.45173(11) 0.0474(5) Uani 1 1 d . . . . .
P41 P 0.72560(9) 0.20095(11) 0.20665(11) 0.0415(5) Uani 1 1 d . . . . .
P42 P 0.68166(8) 0.17137(10) 0.26621(10) 0.0378(4) Uani 1 1 d . . . . .
P43 P 0.70117(11) 0.05768(12) 0.19424(13) 0.0543(6) Uani 1 1 d . . . . .
P51 P 1.14936(8) 0.20634(11) 0.36895(10) 0.0393(4) Uani 1 1 d . . . . .
P52 P 1.17414(8) 0.27122(11) 0.43814(10) 0.0379(4) Uani 1 1 d . . . . .
P53 P 1.06173(8) 0.24960(12) 0.41800(10) 0.0419(5) Uani 1 1 d . . . . .
P61 P 1.24773(8) 0.30007(9) 0.32338(9) 0.0342(4) Uani 1 1 d . . . . .
P62 P 1.29185(8) 0.33180(9) 0.40440(9) 0.0328(4) Uani 1 1 d . . . . .
P63 P 1.27167(10) 0.44327(10) 0.32030(10) 0.0451(5) Uani 1 1 d . . . . .
P71 P 1.25595(8) 0.10243(10) 0.31792(9) 0.0368(4) Uani 1 1 d . . . . .
P72 P 1.31056(8) 0.16782(10) 0.29900(9) 0.0365(4) Uani 1 1 d . . . . .
P73 P 1.29520(9) 0.05326(10) 0.21829(10) 0.0399(4) Uani 1 1 d . . . . .
P81 P 1.29630(8) 0.19045(10) 0.51198(9) 0.0363(4) Uani 1 1 d . . . . .
P82 P 1.25066(9) 0.11210(10) 0.47168(9) 0.0374(4) Uani 1 1 d . . . . .
P83 P 1.29306(9) 0.08240(10) 0.59643(9) 0.0382(4) Uani 1 1 d . . . . .
C11 C 0.7185(4) 0.4570(6) 0.1354(5) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.6466(4) 0.3662(5) 0.0804(5) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.8582(4) 0.2186(5) 0.3996(4) 0.0452(19) Uani 1 1 d . . . . .
C22 C 0.8909(4) 0.3013(5) 0.3244(5) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.7199(4) 0.4512(5) 0.4017(4) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.6613(3) 0.3491(5) 0.4295(4) 0.0423(18) Uani 1 1 d . . . . .
C41 C 0.7316(4) 0.1264(5) 0.1731(4) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.6737(4) 0.0862(5) 0.2495(5) 0.047(2) Uani 1 1 d . . . . .
C51 C 1.0831(3) 0.2025(5) 0.3667(4) 0.0436(19) Uani 1 1 d . . . . .
C52 C 1.1173(3) 0.2863(4) 0.4591(4) 0.0402(17) Uani 1 1 d . . . . .
C61 C 1.2426(3) 0.3727(4) 0.2853(4) 0.0426(18) Uani 1 1 d . . . . .
C62 C 1.2986(4) 0.4164(4) 0.3893(4) 0.0410(18) Uani 1 1 d . . . . .
C71 C 1.2542(4) 0.0413(4) 0.2647(4) 0.0411(18) Uani 1 1 d . . . . .
C72 C 1.3251(4) 0.1291(4) 0.2396(4) 0.0421(18) Uani 1 1 d . . . . .
C81 C 1.3152(3) 0.1598(4) 0.5827(3) 0.0361(16) Uani 1 1 d . . . . .
C82 C 1.2561(3) 0.0572(4) 0.5291(3) 0.0355(16) Uani 1 1 d . . . . .
C111 C 0.7475(5) 0.5189(6) 0.1449(5) 0.056(2) Uani 1 1 d . . . . .
C112 C 0.7934(5) 0.5290(6) 0.1262(5) 0.062(3) Uani 1 1 d . . . . .
C113 C 0.8198(6) 0.5876(6) 0.1363(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.8516 0.5928 0.1248 0.087 Uiso 1 1 calc R U . . .
C114 C 0.7991(6) 0.6416(6) 0.1644(6) 0.074(4) Uani 1 1 d . . . . .
C115 C 0.7544(6) 0.6332(7) 0.1824(6) 0.076(4) Uani 1 1 d . . . . .
H11B H 0.7408 0.6686 0.2009 0.092 Uiso 1 1 calc R U . . .
C116 C 0.7286(6) 0.5730(6) 0.1736(6) 0.069(3) Uani 1 1 d . . . . .
C117 C 0.6803(8) 0.5644(8) 0.1971(10) 0.111(7) Uani 1 1 d . . . . .
H11C H 0.6866 0.5812 0.2371 0.167 Uiso 1 1 calc R U . . .
H11D H 0.6712 0.5173 0.1967 0.167 Uiso 1 1 calc R U . . .
H11E H 0.6518 0.5892 0.1726 0.167 Uiso 1 1 calc R U . . .
C118 C 0.8150(6) 0.4737(7) 0.0984(7) 0.084(4) Uani 1 1 d . . . . .
H11F H 0.8422 0.4903 0.0803 0.125 Uiso 1 1 calc R U . . .
H11G H 0.7876 0.4535 0.0686 0.125 Uiso 1 1 calc R U . . .
H11H H 0.8294 0.4404 0.1279 0.125 Uiso 1 1 calc R U . . .
C119 C 0.8295(9) 0.7073(8) 0.1778(8) 0.100(6) Uani 1 1 d . . . . .
H11I H 0.8276 0.7229 0.2167 0.151 Uiso 1 1 calc R U . . .
H11J H 0.8144 0.7407 0.1488 0.151 Uiso 1 1 calc R U . . .
H11K H 0.8656 0.6998 0.1765 0.151 Uiso 1 1 calc R U . . .
C121 C 0.6087(4) 0.3356(5) 0.0336(5) 0.057(2) Uani 1 1 d . . . . .
C122 C 0.5550(5) 0.3421(7) 0.0307(6) 0.068(3) Uani 1 1 d . . . . .
C123 C 0.5197(7) 0.3126(8) -0.0120(7) 0.083(4) Uiso 1 1 d . . . . .
H12A H 0.4839 0.3169 -0.0131 0.100 Uiso 1 1 calc R U . . .
C124 C 0.5358(7) 0.2767(8) -0.0535(8) 0.097(6) Uani 1 1 d . . . . .
C125 C 0.5884(7) 0.2704(7) -0.0546(7) 0.084(4) Uani 1 1 d . . . . .
H12B H 0.5988 0.2471 -0.0851 0.101 Uiso 1 1 calc R U . . .
C126 C 0.6243(6) 0.2992(6) -0.0101(6) 0.068(3) Uani 1 1 d . . . . .
C127 C 0.5380(5) 0.3849(8) 0.0747(7) 0.084(4) Uani 1 1 d . U . . .
H12C H 0.5021 0.3984 0.0597 0.126 Uiso 1 1 calc R U . . .
H12D H 0.5599 0.4243 0.0822 0.126 Uiso 1 1 calc R U . . .
H12E H 0.5407 0.3600 0.1111 0.126 Uiso 1 1 calc R U . . .
C128 C 0.4956(10) 0.2377(11) -0.1021(10) 0.135(10) Uani 1 1 d . U . . .
H12F H 0.4650 0.2652 -0.1159 0.203 Uiso 1 1 calc R U . . .
H12G H 0.4857 0.1965 -0.0856 0.203 Uiso 1 1 calc R U . . .
H12H H 0.5115 0.2275 -0.1349 0.203 Uiso 1 1 calc R U . . .
C129 C 0.6821(6) 0.2929(6) -0.0107(7) 0.078(4) Uani 1 1 d . . . . .
H12I H 0.6857 0.2684 -0.0455 0.117 Uiso 1 1 calc R U . . .
H12J H 0.7001 0.2691 0.0243 0.117 Uiso 1 1 calc R U . . .
H12K H 0.6971 0.3372 -0.0112 0.117 Uiso 1 1 calc R U . . .
C211 C 0.8589(3) 0.1744(5) 0.4520(4) 0.046(2) Uani 1 1 d . . . . .
C212 C 0.8504(4) 0.2042(5) 0.5023(5) 0.050(2) Uani 1 1 d . . . . .
C213 C 0.8460(4) 0.1627(6) 0.5491(5) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.8407 0.1822 0.5840 0.071 Uiso 1 1 calc R U . . .
C214 C 0.8491(5) 0.0933(6) 0.5459(6) 0.072(3) Uani 1 1 d . . . . .
C215 C 0.8589(5) 0.0668(5) 0.4956(6) 0.065(3) Uani 1 1 d . . . . .
H21B H 0.8625 0.0201 0.4934 0.078 Uiso 1 1 calc R U . . .
C216 C 0.8639(4) 0.1044(5) 0.4484(6) 0.059(3) Uani 1 1 d . . . . .
C217 C 0.8451(5) 0.2790(6) 0.5066(6) 0.062(3) Uani 1 1 d . . . . .
H21C H 0.8483 0.2916 0.5475 0.093 Uiso 1 1 calc R U . . .
H21D H 0.8113 0.2929 0.4837 0.093 Uiso 1 1 calc R U . . .
H21E H 0.8723 0.3008 0.4913 0.093 Uiso 1 1 calc R U . . .
C218 C 0.8420(8) 0.0513(9) 0.5972(8) 0.100(5) Uani 1 1 d . . . . .
H21F H 0.8500 0.0049 0.5905 0.151 Uiso 1 1 calc R U . . .
H21G H 0.8063 0.0548 0.6013 0.151 Uiso 1 1 calc R U . . .
H21H H 0.8653 0.0671 0.6330 0.151 Uiso 1 1 calc R U . . .
C219 C 0.8733(5) 0.0733(6) 0.3936(6) 0.070(3) Uani 1 1 d . . . . .
H21I H 0.8836 0.0270 0.4013 0.105 Uiso 1 1 calc R U . . .
H21J H 0.9008 0.0975 0.3810 0.105 Uiso 1 1 calc R U . . .
H21K H 0.8417 0.0753 0.3630 0.105 Uiso 1 1 calc R U . . .
C221 C 0.9230(4) 0.3459(6) 0.2958(5) 0.058(3) Uani 1 1 d . . . . .
C222 C 0.9324(4) 0.3265(7) 0.2420(5) 0.062(3) Uani 1 1 d . . . . .
C223 C 0.9583(5) 0.3727(9) 0.2126(7) 0.084(5) Uani 1 1 d . . . . .
H22A H 0.9641 0.3610 0.1755 0.101 Uiso 1 1 calc R U . . .
C224 C 0.9748(6) 0.4315(8) 0.2351(9) 0.095(6) Uani 1 1 d . . . . .
C225 C 0.9684(5) 0.4478(9) 0.2908(8) 0.089(5) Uani 1 1 d . . . . .
H22B H 0.9822 0.4881 0.3085 0.107 Uiso 1 1 calc R U . . .
C226 C 0.9414(4) 0.4048(6) 0.3212(6) 0.065(3) Uani 1 1 d . . . . .
C227 C 0.9335(6) 0.4264(7) 0.3781(7) 0.082(4) Uani 1 1 d . . . . .
H22C H 0.8991 0.4129 0.3821 0.124 Uiso 1 1 calc R U . . .
H22D H 0.9365 0.4747 0.3810 0.124 Uiso 1 1 calc R U . . .
H22E H 0.9596 0.4060 0.4092 0.124 Uiso 1 1 calc R U . . .
C228 C 1.0040(8) 0.4860(10) 0.2080(10) 0.114(6) Uani 1 1 d . U . . .
H22F H 1.0145 0.4680 0.1738 0.170 Uiso 1 1 calc R U . . .
H22G H 1.0346 0.5002 0.2369 0.170 Uiso 1 1 calc R U . . .
H22H H 0.9812 0.5241 0.1963 0.170 Uiso 1 1 calc R U . . .
C229 C 0.9192(5) 0.2614(8) 0.2174(6) 0.080(4) Uani 1 1 d . . . . .
H22I H 0.9325 0.2563 0.1821 0.120 Uiso 1 1 calc R U . . .
H22J H 0.8817 0.2562 0.2077 0.120 Uiso 1 1 calc R U . . .
H22K H 0.9346 0.2275 0.2459 0.120 Uiso 1 1 calc R U . . .
C311 C 0.7517(5) 0.5127(5) 0.4066(5) 0.054(2) Uani 1 1 d . . . . .
C312 C 0.8041(5) 0.5091(6) 0.4319(5) 0.061(3) Uani 1 1 d . . . . .
C313 C 0.8354(6) 0.5647(6) 0.4310(6) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.8713 0.5621 0.4478 0.083 Uiso 1 1 calc R U . . .
C314 C 0.8145(7) 0.6240(6) 0.4058(7) 0.082(4) Uani 1 1 d . . . . .
C315 C 0.7617(6) 0.6269(6) 0.3852(6) 0.073(4) Uani 1 1 d . . . . .
H31B H 0.7469 0.6680 0.3706 0.087 Uiso 1 1 calc R U . . .
C316 C 0.7290(6) 0.5732(6) 0.3846(5) 0.069(3) Uani 1 1 d . . . . .
C317 C 0.8287(5) 0.4435(6) 0.4588(6) 0.064(3) Uani 1 1 d . . . . .
H31C H 0.8634 0.4524 0.4822 0.095 Uiso 1 1 calc R U . . .
H31D H 0.8309 0.4123 0.4276 0.095 Uiso 1 1 calc R U . . .
H31E H 0.8075 0.4244 0.4837 0.095 Uiso 1 1 calc R U . . .
C318 C 0.6720(7) 0.5795(6) 0.3588(7) 0.083(4) Uani 1 1 d . . . . .
H31F H 0.6613 0.5452 0.3290 0.125 Uiso 1 1 calc R U . . .
H31G H 0.6646 0.6233 0.3411 0.125 Uiso 1 1 calc R U . . .
H31H H 0.6529 0.5739 0.3896 0.125 Uiso 1 1 calc R U . . .
C319 C 0.8512(8) 0.6833(8) 0.4055(8) 0.097(5) Uani 1 1 d . U . . .
H31I H 0.8327 0.7189 0.3812 0.146 Uiso 1 1 calc R U . . .
H31J H 0.8806 0.6691 0.3898 0.146 Uiso 1 1 calc R U . . .
H31K H 0.8637 0.6996 0.4454 0.146 Uiso 1 1 calc R U . . .
C321 C 0.6294(4) 0.3105(4) 0.4623(4) 0.0420(17) Uiso 1 1 d . . . . .
C322 C 0.6540(4) 0.2751(4) 0.5123(4) 0.0450(18) Uiso 1 1 d . . . . .
C323 C 0.6240(4) 0.2406(5) 0.5430(5) 0.057(2) Uiso 1 1 d . . . . .
H32A H 0.6402 0.2150 0.5759 0.068 Uiso 1 1 calc R U . . .
C324 C 0.5698(5) 0.2428(6) 0.5265(5) 0.059(2) Uiso 1 1 d . . . . .
C325 C 0.5467(4) 0.2787(5) 0.4783(5) 0.051(2) Uiso 1 1 d . . . . .
H32B H 0.5101 0.2800 0.4670 0.061 Uiso 1 1 calc R U . . .
C326 C 0.5756(4) 0.3133(5) 0.4454(4) 0.049(2) Uiso 1 1 d . . . . .
C327 C 0.7121(4) 0.2745(5) 0.5320(5) 0.052(2) Uiso 1 1 d . . . . .
H32C H 0.7225 0.2410 0.5625 0.078 Uiso 1 1 calc R U . . .
H32D H 0.7241 0.3182 0.5474 0.078 Uiso 1 1 calc R U . . .
H32E H 0.7273 0.2638 0.4988 0.078 Uiso 1 1 calc R U . . .
C328 C 0.5384(5) 0.2039(6) 0.5612(6) 0.069(3) Uiso 1 1 d . . . . .
H32F H 0.5193 0.1688 0.5368 0.104 Uiso 1 1 calc R U . . .
H32G H 0.5140 0.2336 0.5741 0.104 Uiso 1 1 calc R U . . .
H32H H 0.5614 0.1841 0.5953 0.104 Uiso 1 1 calc R U . . .
C329 C 0.5475(4) 0.3511(5) 0.3920(5) 0.055(2) Uiso 1 1 d . . . . .
H32I H 0.5103 0.3466 0.3880 0.083 Uiso 1 1 calc R U . . .
H32J H 0.5572 0.3332 0.3573 0.083 Uiso 1 1 calc R U . . .
H32K H 0.5571 0.3981 0.3963 0.083 Uiso 1 1 calc R U . . .
C411 C 0.7656(5) 0.1246(5) 0.1297(5) 0.058(3) Uani 1 1 d . . . . .
C412 C 0.8200(6) 0.1216(6) 0.1522(7) 0.076(4) Uani 1 1 d . . . . .
C413 C 0.8507(6) 0.1243(8) 0.1107(9) 0.093(5) Uani 1 1 d . U . . .
H41A H 0.8871 0.1248 0.1244 0.112 Uiso 1 1 calc R U . . .
C414 C 0.8311(6) 0.1261(7) 0.0518(8) 0.084(5) Uani 1 1 d . . . . .
C415 C 0.7780(8) 0.1273(6) 0.0318(7) 0.093(6) Uani 1 1 d . . . . .
H41B H 0.7637 0.1290 -0.0089 0.112 Uiso 1 1 calc R U . . .
C416 C 0.7452(5) 0.1260(6) 0.0700(6) 0.066(3) Uani 1 1 d . . . . .
C417 C 0.8423(6) 0.1145(8) 0.2158(8) 0.090(4) Uani 1 1 d . . . . .
H41C H 0.8799 0.1171 0.2231 0.135 Uiso 1 1 calc R U . . .
H41D H 0.8323 0.0715 0.2292 0.135 Uiso 1 1 calc R U . . .
H41E H 0.8293 0.1501 0.2370 0.135 Uiso 1 1 calc R U . . .
C418 C 0.8696(7) 0.1317(9) 0.0131(8) 0.098(5) Uani 1 1 d . U . . .
H41F H 0.8540 0.1146 -0.0258 0.148 Uiso 1 1 calc R U . . .
H41G H 0.9005 0.1058 0.0300 0.148 Uiso 1 1 calc R U . . .
H41H H 0.8791 0.1782 0.0101 0.148 Uiso 1 1 calc R U . . .
C419 C 0.6881(6) 0.1287(7) 0.0460(5) 0.076(4) Uani 1 1 d . . . . .
H41I H 0.6711 0.0961 0.0662 0.114 Uiso 1 1 calc R U . . .
H41J H 0.6806 0.1185 0.0042 0.114 Uiso 1 1 calc R U . . .
H41K H 0.6754 0.1731 0.0519 0.114 Uiso 1 1 calc R U . . .
C421 C 0.6492(4) 0.0431(4) 0.2864(4) 0.047(2) Uani 1 1 d . . . . .
C422 C 0.6797(5) 0.0091(5) 0.3327(5) 0.055(2) Uani 1 1 d . . . . .
C423 C 0.6550(5) -0.0260(6) 0.3702(6) 0.067(3) Uani 1 1 d . . . . .
H42A H 0.6754 -0.0461 0.4041 0.081 Uiso 1 1 calc R U . . .
C424 C 0.6020(6) -0.0322(6) 0.3593(6) 0.069(3) Uani 1 1 d . . . . .
C425 C 0.5732(4) -0.0003(5) 0.3122(5) 0.056(2) Uani 1 1 d . . . . .
H42B H 0.5367 -0.0040 0.3046 0.067 Uiso 1 1 calc R U . . .
C426 C 0.5955(4) 0.0380(5) 0.2746(4) 0.048(2) Uani 1 1 d . . . . .
C427 C 0.7375(5) 0.0110(6) 0.3459(6) 0.066(3) Uani 1 1 d . . . . .
H42C H 0.7495 0.0030 0.3101 0.100 Uiso 1 1 calc R U . . .
H42D H 0.7513 -0.0232 0.3747 0.100 Uiso 1 1 calc R U . . .
H42E H 0.7495 0.0546 0.3616 0.100 Uiso 1 1 calc R U . . .
C428 C 0.5767(8) -0.0698(8) 0.4014(8) 0.099(5) Uani 1 1 d . . . . .
H42F H 0.5429 -0.0503 0.4010 0.148 Uiso 1 1 calc R U . . .
H42G H 0.5985 -0.0669 0.4408 0.148 Uiso 1 1 calc R U . . .
H42H H 0.5724 -0.1164 0.3895 0.148 Uiso 1 1 calc R U . . .
C429 C 0.5620(4) 0.0727(6) 0.2232(5) 0.060(3) Uani 1 1 d . . . . .
H42I H 0.5262 0.0583 0.2189 0.089 Uiso 1 1 calc R U . . .
H42J H 0.5738 0.0617 0.1877 0.089 Uiso 1 1 calc R U . . .
H42K H 0.5642 0.1207 0.2294 0.089 Uiso 1 1 calc R U . . .
C511 C 1.0495(4) 0.1616(6) 0.3207(5) 0.053(2) Uani 1 1 d . . . . .
C512 C 1.0303(4) 0.1002(6) 0.3349(6) 0.066(3) Uani 1 1 d . . . . .
C513 C 1.0051(5) 0.0589(8) 0.2914(8) 0.084(4) Uani 1 1 d . . . . .
H51A H 0.9921 0.0179 0.3018 0.100 Uiso 1 1 calc R U . . .
C514 C 0.9982(6) 0.0741(8) 0.2354(8) 0.086(4) Uani 1 1 d . U . . .
C515 C 1.0158(5) 0.1376(9) 0.2191(6) 0.090(5) Uani 1 1 d . . . . .
H51B H 1.0109 0.1493 0.1792 0.108 Uiso 1 1 calc R U . . .
C516 C 1.0401(4) 0.1815(8) 0.2625(5) 0.069(3) Uani 1 1 d . . . . .
C517 C 1.0370(5) 0.0783(7) 0.3978(7) 0.077(4) Uani 1 1 d . . . . .
H51C H 1.0358 0.0298 0.3995 0.115 Uiso 1 1 calc R U . . .
H51D H 1.0093 0.0970 0.4140 0.115 Uiso 1 1 calc R U . . .
H51E H 1.0704 0.0939 0.4204 0.115 Uiso 1 1 calc R U . . .
C518 C 0.9712(8) 0.0283(9) 0.1878(9) 0.111(6) Uani 1 1 d . U . . .
H51F H 0.9904 -0.0135 0.1900 0.166 Uiso 1 1 calc R U . . .
H51G H 0.9696 0.0490 0.1498 0.166 Uiso 1 1 calc R U . . .
H51H H 0.9362 0.0194 0.1926 0.166 Uiso 1 1 calc R U . . .
C519 C 1.0539(5) 0.2472(7) 0.2452(5) 0.068(3) Uani 1 1 d . . . . .
H51I H 1.0416 0.2524 0.2030 0.102 Uiso 1 1 calc R U . . .
H51J H 1.0915 0.2523 0.2556 0.102 Uiso 1 1 calc R U . . .
H51K H 1.0379 0.2809 0.2654 0.102 Uiso 1 1 calc R U . . .
C521 C 1.1177(3) 0.3272(4) 0.5111(4) 0.0385(17) Uani 1 1 d . . . . .
C522 C 1.1090(4) 0.3965(4) 0.5061(5) 0.048(2) Uani 1 1 d . . . . .
C523 C 1.1124(5) 0.4313(5) 0.5580(6) 0.067(3) Uani 1 1 d . . . . .
H52A H 1.1064 0.4777 0.5554 0.080 Uiso 1 1 calc R U . . .
C524 C 1.1237(5) 0.4039(6) 0.6122(6) 0.063(3) Uani 1 1 d . . . . .
C525 C 1.1329(5) 0.3377(6) 0.6155(5) 0.059(3) Uani 1 1 d . . . . .
H52B H 1.1416 0.3175 0.6529 0.070 Uiso 1 1 calc R U . . .
C526 C 1.1300(4) 0.2970(4) 0.5652(4) 0.045(2) Uani 1 1 d . . . . .
C527 C 1.0957(5) 0.4297(5) 0.4489(6) 0.065(3) Uani 1 1 d . . . . .
H52C H 1.0920 0.4774 0.4546 0.097 Uiso 1 1 calc R U . . .
H52D H 1.0631 0.4118 0.4262 0.097 Uiso 1 1 calc R U . . .
H52E H 1.1231 0.4219 0.4280 0.097 Uiso 1 1 calc R U . . .
C528 C 1.1279(7) 0.4450(8) 0.6674(7) 0.091(5) Uani 1 1 d . . . . .
H52F H 1.1531 0.4805 0.6682 0.136 Uiso 1 1 calc R U . . .
H52G H 1.1389 0.4165 0.7017 0.136 Uiso 1 1 calc R U . . .
H52H H 1.0942 0.4643 0.6678 0.136 Uiso 1 1 calc R U . . .
C529 C 1.1387(5) 0.2248(5) 0.5722(5) 0.055(2) Uani 1 1 d . . . . .
H52I H 1.1139 0.2013 0.5417 0.083 Uiso 1 1 calc R U . . .
H52J H 1.1339 0.2110 0.6105 0.083 Uiso 1 1 calc R U . . .
H52K H 1.1738 0.2142 0.5689 0.083 Uiso 1 1 calc R U . . .
C611 C 1.2109(4) 0.3747(4) 0.2232(4) 0.047(2) Uani 1 1 d . . . . .
C612 C 1.2333(5) 0.3670(5) 0.1757(4) 0.053(2) Uani 1 1 d . . . . .
C613 C 1.2041(5) 0.3652(5) 0.1202(5) 0.065(3) Uani 1 1 d . . . . .
H61A H 1.2205 0.3600 0.0885 0.078 Uiso 1 1 calc R U . . .
C614 C 1.1505(6) 0.3708(6) 0.1090(5) 0.075(4) Uani 1 1 d . . . . .
C615 C 1.1270(5) 0.3783(6) 0.1562(7) 0.075(4) Uani 1 1 d . . . . .
H61B H 1.0905 0.3812 0.1493 0.090 Uiso 1 1 calc R U . . .
C616 C 1.1570(5) 0.3815(6) 0.2147(6) 0.062(3) Uani 1 1 d . . . . .
C617 C 1.2901(5) 0.3601(7) 0.1849(5) 0.064(3) Uani 1 1 d . . . . .
H61C H 1.2992 0.3517 0.1475 0.096 Uiso 1 1 calc R U . . .
H61D H 1.3018 0.3231 0.2115 0.096 Uiso 1 1 calc R U . . .
H61E H 1.3067 0.4011 0.2019 0.096 Uiso 1 1 calc R U . . .
C618 C 1.1151(7) 0.3680(8) 0.0484(7) 0.094(5) Uani 1 1 d . U . . .
H61F H 1.0804 0.3545 0.0517 0.141 Uiso 1 1 calc R U . . .
H61G H 1.1286 0.3358 0.0245 0.141 Uiso 1 1 calc R U . . .
H61H H 1.1134 0.4118 0.0302 0.141 Uiso 1 1 calc R U . . .
C619 C 1.1312(5) 0.3931(8) 0.2644(7) 0.080(4) Uani 1 1 d . . . . .
H61I H 1.1415 0.3585 0.2938 0.120 Uiso 1 1 calc R U . . .
H61J H 1.0937 0.3921 0.2499 0.120 Uiso 1 1 calc R U . . .
H61K H 1.1414 0.4365 0.2819 0.120 Uiso 1 1 calc R U . . .
C621 C 1.3224(4) 0.4621(4) 0.4379(4) 0.0425(19) Uani 1 1 d . . . . .
C622 C 1.3761(4) 0.4695(4) 0.4548(4) 0.0412(18) Uani 1 1 d . . . . .
C623 C 1.3967(4) 0.5108(5) 0.5021(5) 0.053(2) Uani 1 1 d . . . . .
H62A H 1.4330 0.5167 0.5133 0.063 Uiso 1 1 calc R U . . .
C624 C 1.3654(5) 0.5432(5) 0.5329(6) 0.063(3) Uani 1 1 d . . . . .
C625 C 1.3124(5) 0.5355(5) 0.5157(6) 0.060(3) Uani 1 1 d . . . . .
H62B H 1.2907 0.5574 0.5369 0.072 Uiso 1 1 calc R U . . .
C626 C 1.2900(4) 0.4960(4) 0.4677(5) 0.050(2) Uani 1 1 d . . . . .
C627 C 1.4115(4) 0.4352(5) 0.4235(4) 0.049(2) Uani 1 1 d . . . . .
H62C H 1.4473 0.4465 0.4418 0.073 Uiso 1 1 calc R U . . .
H62D H 1.4038 0.4493 0.3827 0.073 Uiso 1 1 calc R U . . .
H62E H 1.4067 0.3872 0.4254 0.073 Uiso 1 1 calc R U . . .
C628 C 1.3882(7) 0.5830(8) 0.5865(8) 0.101(6) Uani 1 1 d . . . . .
H62F H 1.3746 0.5667 0.6194 0.152 Uiso 1 1 calc R U . . .
H62G H 1.3790 0.6297 0.5795 0.152 Uiso 1 1 calc R U . . .
H62H H 1.4258 0.5783 0.5956 0.152 Uiso 1 1 calc R U . . .
C629 C 1.2324(4) 0.4911(5) 0.4497(5) 0.057(2) Uani 1 1 d . . . . .
H62I H 1.2224 0.4446 0.4422 0.086 Uiso 1 1 calc R U . . .
H62J H 1.2200 0.5171 0.4141 0.086 Uiso 1 1 calc R U . . .
H62K H 1.2171 0.5083 0.4809 0.086 Uiso 1 1 calc R U . . .
C711 C 1.2247(4) -0.0214(4) 0.2621(4) 0.0428(19) Uani 1 1 d . . . . .
C712 C 1.2390(4) -0.0714(5) 0.3046(5) 0.053(2) Uani 1 1 d . . . . .
C713 C 1.2137(5) -0.1305(5) 0.2996(5) 0.062(3) Uani 1 1 d . . . . .
H71A H 1.2249 -0.1645 0.3274 0.074 Uiso 1 1 calc R U . . .
C714 C 1.1715(5) -0.1411(5) 0.2540(6) 0.062(3) Uani 1 1 d . . . . .
C715 C 1.1555(5) -0.0934(5) 0.2146(5) 0.059(3) Uani 1 1 d . . . . .
H71B H 1.1260 -0.1015 0.1843 0.071 Uiso 1 1 calc R U . . .
C716 C 1.1811(4) -0.0302(5) 0.2165(4) 0.051(2) Uani 1 1 d . . . . .
C717 C 1.2846(5) -0.0604(6) 0.3561(6) 0.068(3) Uani 1 1 d . . . . .
H71C H 1.2956 -0.1030 0.3749 0.102 Uiso 1 1 calc R U . . .
H71D H 1.2743 -0.0306 0.3843 0.102 Uiso 1 1 calc R U . . .
H71E H 1.3133 -0.0407 0.3422 0.102 Uiso 1 1 calc R U . . .
C718 C 1.1423(8) -0.2080(6) 0.2489(7) 0.087(5) Uani 1 1 d . . . . .
H71F H 1.1115 -0.2055 0.2171 0.130 Uiso 1 1 calc R U . . .
H71G H 1.1321 -0.2173 0.2856 0.130 Uiso 1 1 calc R U . . .
H71H H 1.1649 -0.2435 0.2409 0.130 Uiso 1 1 calc R U . . .
C719 C 1.1619(5) 0.0227(6) 0.1746(6) 0.068(3) Uani 1 1 d . . . . .
H71I H 1.1661 0.0655 0.1947 0.102 Uiso 1 1 calc R U . . .
H71J H 1.1253 0.0152 0.1572 0.102 Uiso 1 1 calc R U . . .
H71K H 1.1815 0.0228 0.1440 0.102 Uiso 1 1 calc R U . . .
C721 C 1.3574(3) 0.1605(4) 0.2038(4) 0.0414(18) Uani 1 1 d . . . . .
C722 C 1.4106(4) 0.1619(4) 0.2213(4) 0.0457(19) Uani 1 1 d . . . . .
C723 C 1.4399(4) 0.1884(5) 0.1854(5) 0.052(2) Uani 1 1 d . . . . .
H72A H 1.4764 0.1887 0.1976 0.062 Uiso 1 1 calc R U . . .
C724 C 1.4157(5) 0.2149(5) 0.1307(5) 0.058(3) Uani 1 1 d . . . . .
C725 C 1.3629(4) 0.2145(5) 0.1141(4) 0.051(2) Uani 1 1 d . . . . .
H72B H 1.3467 0.2330 0.0774 0.061 Uiso 1 1 calc R U . . .
C726 C 1.3327(4) 0.1884(5) 0.1485(4) 0.0454(19) Uani 1 1 d . . . . .
C727 C 1.4379(4) 0.1332(6) 0.2792(5) 0.057(2) Uani 1 1 d . . . . .
H72C H 1.4241 0.0890 0.2838 0.086 Uiso 1 1 calc R U . . .
H72D H 1.4324 0.1621 0.3107 0.086 Uiso 1 1 calc R U . . .
H72E H 1.4749 0.1299 0.2806 0.086 Uiso 1 1 calc R U . . .
C728 C 1.4492(6) 0.2423(7) 0.0913(7) 0.081(4) Uani 1 1 d . . . . .
H72F H 1.4399 0.2887 0.0820 0.121 Uiso 1 1 calc R U . . .
H72G H 1.4435 0.2163 0.0553 0.121 Uiso 1 1 calc R U . . .
H72H H 1.4855 0.2395 0.1115 0.121 Uiso 1 1 calc R U . . .
C729 C 1.2748(4) 0.1907(6) 0.1288(5) 0.054(2) Uani 1 1 d . . . . .
H72I H 1.2652 0.2140 0.0915 0.081 Uiso 1 1 calc R U . . .
H72J H 1.2604 0.2141 0.1580 0.081 Uiso 1 1 calc R U . . .
H72K H 1.2611 0.1454 0.1243 0.081 Uiso 1 1 calc R U . . .
C811 C 1.3520(4) 0.1975(4) 0.6274(4) 0.0433(19) Uani 1 1 d . . . . .
C812 C 1.4046(4) 0.1904(5) 0.6327(5) 0.054(2) Uani 1 1 d . . . . .
C813 C 1.4385(5) 0.2284(6) 0.6741(5) 0.065(3) Uani 1 1 d . . . . .
H81A H 1.4746 0.2243 0.6773 0.078 Uiso 1 1 calc R U . . .
C814 C 1.4207(7) 0.2713(6) 0.7098(6) 0.084(5) Uani 1 1 d . . . . .
C815 C 1.3688(7) 0.2782(6) 0.7044(5) 0.072(4) Uani 1 1 d . . . . .
H81B H 1.3565 0.3094 0.7283 0.086 Uiso 1 1 calc R U . . .
C816 C 1.3330(5) 0.2402(5) 0.6645(4) 0.055(2) Uani 1 1 d . . . . .
C817 C 1.4258(4) 0.1426(5) 0.5933(5) 0.055(2) Uani 1 1 d . . . . .
H81C H 1.4079 0.1000 0.5918 0.082 Uiso 1 1 calc R U . . .
H81D H 1.4628 0.1360 0.6089 0.082 Uiso 1 1 calc R U . . .
H81E H 1.4203 0.1612 0.5539 0.082 Uiso 1 1 calc R U . . .
C818 C 1.4579(8) 0.3146(8) 0.7531(8) 0.099(5) Uani 1 1 d . U . . .
H81F H 1.4383 0.3456 0.7719 0.149 Uiso 1 1 calc R U . . .
H81G H 1.4799 0.3396 0.7325 0.149 Uiso 1 1 calc R U . . .
H81H H 1.4795 0.2865 0.7828 0.149 Uiso 1 1 calc R U . . .
C819 C 1.2759(6) 0.2454(6) 0.6630(5) 0.068(3) Uani 1 1 d . . . . .
H81I H 1.2572 0.2570 0.6236 0.102 Uiso 1 1 calc R U . . .
H81J H 1.2703 0.2797 0.6904 0.102 Uiso 1 1 calc R U . . .
H81K H 1.2634 0.2028 0.6742 0.102 Uiso 1 1 calc R U . . .
C821 C 1.2282(4) -0.0069(4) 0.5178(4) 0.0426(19) Uani 1 1 d . . . . .
C822 C 1.1750(5) -0.0093(5) 0.5145(5) 0.054(2) Uani 1 1 d . . . . .
C823 C 1.1490(6) -0.0696(6) 0.4968(5) 0.066(3) Uani 1 1 d . . . . .
H82A H 1.1128 -0.0724 0.4933 0.080 Uiso 1 1 calc R U . . .
C824 C 1.1757(8) -0.1243(5) 0.4846(6) 0.083(5) Uani 1 1 d . . . . .
C825 C 1.2272(6) -0.1219(5) 0.4894(5) 0.065(3) Uani 1 1 d . . . . .
H82B H 1.2450 -0.1604 0.4815 0.078 Uiso 1 1 calc R U . . .
C826 C 1.2544(5) -0.0638(4) 0.5057(4) 0.056(3) Uani 1 1 d . . . . .
C827 C 1.1463(4) 0.0510(6) 0.5281(5) 0.058(3) Uani 1 1 d . . . . .
H82C H 1.1510 0.0875 0.5023 0.087 Uiso 1 1 calc R U . . .
H82D H 1.1597 0.0641 0.5688 0.087 Uiso 1 1 calc R U . . .
H82E H 1.1095 0.0406 0.5220 0.087 Uiso 1 1 calc R U . . .
C828 C 1.1435(8) -0.1866(7) 0.4621(7) 0.090(4) Uani 1 1 d . U . . .
H82F H 1.1596 -0.2256 0.4835 0.135 Uiso 1 1 calc R U . . .
H82G H 1.1422 -0.1924 0.4205 0.135 Uiso 1 1 calc R U . . .
H82H H 1.1085 -0.1813 0.4681 0.135 Uiso 1 1 calc R U . . .
C829 C 1.3120(6) -0.0648(6) 0.5126(5) 0.070(3) Uani 1 1 d . . . . .
H82I H 1.3223 -0.1063 0.4969 0.106 Uiso 1 1 calc R U . . .
H82J H 1.3288 -0.0614 0.5540 0.106 Uiso 1 1 calc R U . . .
H82K H 1.3225 -0.0273 0.4915 0.106 Uiso 1 1 calc R U . . .
N5 N 0.7140(3) 0.1509(4) 0.4249(3) 0.0444(16) Uani 1 1 d . . . . .
C5A C 0.7120(4) 0.1164(6) 0.4599(5) 0.054(2) Uani 1 1 d . . . . .
C5B C 0.7108(6) 0.0699(7) 0.5079(6) 0.075(4) Uani 1 1 d . . . . .
H5B1 H 0.7364 0.0350 0.5085 0.113 Uiso 1 1 calc R U . . .
H5B2 H 0.6764 0.0501 0.5021 0.113 Uiso 1 1 calc R U . . .
H5B3 H 0.7187 0.0939 0.5451 0.113 Uiso 1 1 calc R U . . .
N7 N 0.8167(4) 0.4755(5) 0.2843(4) 0.060(2) Uani 1 1 d . . . . .
C7A C 0.8428(4) 0.5187(6) 0.2863(5) 0.057(2) Uani 1 1 d . . . . .
C7B C 0.8782(5) 0.5764(6) 0.2910(7) 0.072(3) Uani 1 1 d . . . . .
H7B1 H 0.8581 0.6174 0.2854 0.108 Uiso 1 1 calc R U . . .
H7B2 H 0.8984 0.5731 0.2610 0.108 Uiso 1 1 calc R U . . .
H7B3 H 0.9015 0.5767 0.3296 0.108 Uiso 1 1 calc R U . . .
N8 N 0.7999(4) 0.2996(5) 0.1348(4) 0.060(2) Uani 1 1 d . . . . .
C8A C 0.8135(5) 0.3000(6) 0.0943(6) 0.067(3) Uani 1 1 d . . . . .
C8B C 0.8324(7) 0.3004(9) 0.0404(7) 0.092(5) Uani 1 1 d . . . . .
H8B1 H 0.8668 0.2806 0.0478 0.138 Uiso 1 1 calc R U . . .
H8B2 H 0.8341 0.3462 0.0270 0.138 Uiso 1 1 calc R U . . .
H8B3 H 0.8088 0.2748 0.0104 0.138 Uiso 1 1 calc R U . . .
N10A N 0.9895(4) 0.3266(5) 0.5067(5) 0.068(2) Uiso 1 1 d . . . . .
C10A C 0.9877(7) 0.3722(9) 0.5320(8) 0.096(5) Uiso 1 1 d . . . . .
C10B C 0.9815(12) 0.4449(15) 0.5570(14) 0.158(10) Uiso 1 1 d . . . . .
H10A H 0.9850 0.4781 0.5278 0.237 Uiso 1 1 calc R U . . .
H10B H 1.0081 0.4521 0.5925 0.237 Uiso 1 1 calc R U . . .
H10C H 0.9473 0.4490 0.5659 0.237 Uiso 1 1 calc R U . . .
N10B N 0.9900(4) 0.1709(5) 0.5047(5) 0.066(2) Uiso 1 1 d . . . . .
C10C C 0.9903(7) 0.1247(9) 0.5301(8) 0.087(4) Uiso 1 1 d . . . . .
C10D C 0.9923(12) 0.0656(15) 0.5598(14) 0.159(10) Uiso 1 1 d . . . . .
H10D H 1.0008 0.0296 0.5356 0.239 Uiso 1 1 calc R U . . .
H10E H 0.9588 0.0568 0.5689 0.239 Uiso 1 1 calc R U . . .
H10F H 1.0188 0.0683 0.5961 0.239 Uiso 1 1 calc R U . . .
N12 N 1.3842(3) 0.3152(4) 0.3083(4) 0.0467(17) Uani 1 1 d . . . . .
C12A C 1.4083(4) 0.3389(5) 0.2806(4) 0.046(2) Uani 1 1 d . . . . .
C12B C 1.4404(5) 0.3706(7) 0.2458(6) 0.076(4) Uani 1 1 d . . . . .
H12L H 1.4767 0.3602 0.2622 0.113 Uiso 1 1 calc R U . . .
H12M H 1.4354 0.4187 0.2462 0.113 Uiso 1 1 calc R U . . .
H12N H 1.4306 0.3544 0.2056 0.113 Uiso 1 1 calc R U . . .
N13 N 1.3836(3) 0.3248(4) 0.5385(3) 0.0429(16) Uani 1 1 d . . . . .
C13A C 1.3951(5) 0.3603(5) 0.5758(5) 0.056(2) Uani 1 1 d . . . . .
C13B C 1.4083(8) 0.4107(8) 0.6233(8) 0.097(5) Uani 1 1 d . U . . .
H13A H 1.4052 0.4552 0.6063 0.146 Uiso 1 1 calc R U . . .
H13B H 1.4437 0.4036 0.6453 0.146 Uiso 1 1 calc R U . . .
H13C H 1.3846 0.4063 0.6495 0.146 Uiso 1 1 calc R U . . .
N14 N 1.2603(3) 0.3596(4) 0.5474(3) 0.0422(16) Uani 1 1 d . . . . .
C14A C 1.2582(4) 0.3946(4) 0.5828(4) 0.0442(19) Uani 1 1 d . . . . .
C14B C 1.2556(5) 0.4417(6) 0.6307(5) 0.063(3) Uani 1 1 d . . . . .
H14I H 1.2234 0.4349 0.6435 0.094 Uiso 1 1 calc R U . . .
H14J H 1.2569 0.4873 0.6166 0.094 Uiso 1 1 calc R U . . .
H14K H 1.2850 0.4341 0.6635 0.094 Uiso 1 1 calc R U . . .
N15A N 1.3540(5) -0.0963(5) 0.2413(4) 0.069(3) Uani 1 1 d . . . . .
C15A C 1.3595(8) -0.1356(8) 0.2761(6) 0.098(6) Uani 1 1 d . . . . .
C15B C 1.3585(9) -0.1911(10) 0.3199(8) 0.106(5) Uani 1 1 d . U . . .
H15D H 1.3923 -0.2128 0.3297 0.158 Uiso 1 1 calc R U . . .
H15E H 1.3321 -0.2237 0.3027 0.158 Uiso 1 1 calc R U . . .
H15F H 1.3504 -0.1726 0.3553 0.158 Uiso 1 1 calc R U . . .
N15B N 1.3983(3) 0.0092(5) 0.1575(5) 0.059(2) Uani 1 1 d . . . . .
C15C C 1.4269(4) 0.0270(6) 0.1329(5) 0.060(3) Uani 1 1 d . . . . .
C15D C 1.4630(5) 0.0513(8) 0.0968(6) 0.080(4) Uani 1 1 d . . . . .
H15G H 1.4952 0.0261 0.1067 0.120 Uiso 1 1 calc R U . . .
H15H H 1.4702 0.0984 0.1048 0.120 Uiso 1 1 calc R U . . .
H15I H 1.4470 0.0453 0.0554 0.120 Uiso 1 1 calc R U . . .
N17 N 1.1544(3) 0.0321(4) 0.3623(4) 0.0494(18) Uani 1 1 d . . . . .
C17A C 1.1287(4) -0.0122(5) 0.3521(5) 0.053(2) Uani 1 1 d . . . . .
C17B C 1.0955(5) -0.0710(6) 0.3407(6) 0.072(3) Uani 1 1 d . . . . .
H17A H 1.1163 -0.1097 0.3357 0.108 Uiso 1 1 calc R U . . .
H17B H 1.0687 -0.0640 0.3052 0.108 Uiso 1 1 calc R U . . .
H17C H 1.0793 -0.0784 0.3737 0.108 Uiso 1 1 calc R U . . .
N21 N 0.5922(4) 0.1864(5) 0.1221(4) 0.055(2) Uani 1 1 d . . . . .
C21A C 0.5716(4) 0.1619(5) 0.0811(5) 0.053(2) Uani 1 1 d . . . . .
C21B C 0.5443(6) 0.1322(7) 0.0255(6) 0.071(3) Uani 1 1 d . . . . .
H21L H 0.5091 0.1496 0.0149 0.107 Uiso 1 1 calc R U . . .
H21M H 0.5432 0.0840 0.0297 0.107 Uiso 1 1 calc R U . . .
H21N H 0.5625 0.1434 -0.0051 0.107 Uiso 1 1 calc R U . . .
N24 N 0.5902(3) 0.1829(4) 0.3558(4) 0.0464(16) Uiso 1 1 d . . . . .
C24A C 0.5696(4) 0.1534(5) 0.3847(4) 0.0469(19) Uiso 1 1 d . . . . .
C24B C 0.5430(5) 0.1182(6) 0.4221(5) 0.062(3) Uiso 1 1 d . . . . .
H24A H 0.5680 0.1009 0.4559 0.092 Uiso 1 1 calc R U . . .
H24B H 0.5237 0.0813 0.4006 0.092 Uiso 1 1 calc R U . . .
H24C H 0.5191 0.1482 0.4354 0.092 Uiso 1 1 calc R U . . .
N32 N 1.1672(3) 0.1995(4) 0.2173(3) 0.0450(16) Uani 1 1 d . . . . .
C32A C 1.1491(4) 0.1978(5) 0.1707(5) 0.053(2) Uani 1 1 d . . . . .
C32B C 1.1260(7) 0.1933(7) 0.1077(5) 0.083(4) Uani 1 1 d . . . . .
H32L H 1.1143 0.1478 0.0978 0.124 Uiso 1 1 calc R U . . .
H32M H 1.1518 0.2056 0.0856 0.124 Uiso 1 1 calc R U . . .
H32N H 1.0965 0.2236 0.0977 0.124 Uiso 1 1 calc R U . . .
N91 N 0.5771(5) 0.4733(6) -0.0542(5) 0.075(3) Uiso 1 1 d . . . . .
C91A C 0.5443(6) 0.4541(7) -0.0902(7) 0.077(3) Uiso 1 1 d . . . . .
C91B C 0.5017(9) 0.4339(12) -0.1375(11) 0.126(7) Uiso 1 1 d . . . . .
H91A H 0.4776 0.4064 -0.1219 0.189 Uiso 1 1 calc R U . . .
H91B H 0.5151 0.4085 -0.1664 0.189 Uiso 1 1 calc R U . . .
H91C H 0.4837 0.4733 -0.1561 0.189 Uiso 1 1 calc R U . . .
N92 N 0.5982(5) 0.5695(6) 0.0461(5) 0.075(3) Uiso 1 1 d . . . . .
C92A C 0.5761(8) 0.5987(10) 0.0751(9) 0.099(5) Uiso 1 1 d . . . . .
C92B C 0.5424(13) 0.6277(17) 0.1097(14) 0.174(12) Uiso 1 1 d . . . . .
H92A H 0.5282 0.6695 0.0919 0.261 Uiso 1 1 calc R U . . .
H92B H 0.5623 0.6361 0.1494 0.261 Uiso 1 1 calc R U . . .
H92C H 0.5142 0.5969 0.1110 0.261 Uiso 1 1 calc DR U . . .
N1S N 1.4312(8) -0.0766(10) 0.4376(8) 0.121(5) Uiso 1 1 d . . . . .
C1S C 1.4179(7) -0.0218(9) 0.4298(8) 0.093(4) Uiso 1 1 d . . . . .
C2S C 1.4002(9) 0.0426(10) 0.4269(9) 0.108(6) Uiso 1 1 d . . . . .
H2SA H 1.4098 0.0653 0.3941 0.161 Uiso 1 1 calc R U . . .
H2SB H 1.4155 0.0657 0.4632 0.161 Uiso 1 1 calc R U . . .
H2SC H 1.3625 0.0425 0.4212 0.161 Uiso 1 1 calc R U . . .
N31S N 0.599(4) 0.246(5) 0.747(5) 0.13(3) Uiso 0.2 1 d . . P . .
C31S C 0.599(2) 0.209(3) 0.734(2) 0.053(11) Uiso 0.2 1 d . . P . .
C32S C 0.5984(15) 0.1354(17) 0.7208(17) 0.032(7) Uiso 0.2 1 d . . P . .
H32O H 0.5976 0.1286 0.6794 0.048 Uiso 0.2 1 calc R U P . .
H32P H 0.5675 0.1157 0.7301 0.048 Uiso 0.2 1 calc R U P . .
H32Q H 0.6292 0.1145 0.7445 0.048 Uiso 0.2 1 calc R U P . .
N2S N 1.3368(16) -0.249(2) 0.4506(18) 0.074(9) Uiso 0.3 1 d . . P . .
C21S C 1.348(2) -0.289(2) 0.436(2) 0.075(11) Uiso 0.3 1 d . . P . .
C22S C 1.3545(16) -0.3513(19) 0.4058(18) 0.060(8) Uiso 0.3 1 d . . P . .
H22L H 1.3505 -0.3887 0.4310 0.090 Uiso 0.3 1 calc R U P . .
H22M H 1.3889 -0.3526 0.3973 0.090 Uiso 0.3 1 calc R U P . .
H22N H 1.3283 -0.3541 0.3693 0.090 Uiso 0.3 1 calc R U P . .
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'
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'
P P 0.2955 0.4335 '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'
Br Br -0.6763 1.2805 '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_3
Br2A Cu1A Br1A 178.8(4) .
Br1A Cu2A Br3A 170.6(5) .
C522 C521 C52 120.9(8) .
C526 C521 C522 120.8(8) .
C526 C521 C52 118.3(8) .
Cu2A Br1A Cu1A 93.1(3) .
C521 C522 C527 121.7(9) .
C523 C522 C521 116.5(10) .
C523 C522 C527 121.8(10) .
C524 C523 C522 125.0(10) .
C523 C524 C528 122.4(12) .
C525 C524 C523 117.0(10) .
C525 C524 C528 120.6(13) .
Cu3A Br5 Cu3B 89.3(4) .
Cu4 Br5 Cu3A 70.85(5) .
Cu4 Br5 Cu3B 70.2(4) .
C524 C525 C526 122.9(12) .
Cu13 Br6 Cu12 70.97(5) .
Br2 Cu21 Br11 118.99(9) .
P43 Cu21 Br2 126.28(13) .
P43 Cu21 Br11 114.71(12) .
C521 C526 C525 117.8(9) .
C521 C526 C529 122.3(8) .
C525 C526 C529 119.8(9) .
Br2 Cu22 Br12 110.9(6) .
Br2 Cu22 P43 114.3(6) .
Br12 Cu22 P43 134.8(7) .
Br5 Cu3A Cu4 53.12(4) .
Br5 Cu3A P41 146.04(8) .
P12 Cu3A Br5 103.52(9) .
P12 Cu3A Cu4 119.98(9) .
P12 Cu3A P41 86.34(9) .
P12 Cu3A P42 126.95(10) .
P41 Cu3A Cu4 93.65(7) .
P42 Cu3A Br5 101.85(7) .
P42 Cu3A Cu4 50.86(6) .
P42 Cu3A P41 49.63(7) .
N21 Cu3A Br5 100.3(3) .
N21 Cu3A Cu4 127.9(3) .
N21 Cu3A P12 108.9(3) .
N21 Cu3A P41 107.1(3) .
N21 Cu3A P42 111.3(3) .
Br5 Cu3B Cu4 51.8(3) .
Br5 Cu3B P31 139.2(7) .
N31 Cu3B Br5 105.1(10) .
N31 Cu3B Cu4 153.6(11) .
N31 Cu3B P31 115.3(10) .
N31 Cu3B P32 145.5(11) .
P31 Cu3B Cu4 89.7(6) .
P32 Cu3B Br5 101.2(6) .
P32 Cu3B Cu4 50.0(3) .
P32 Cu3B P31 45.8(4) .
C31A N31 Cu3B 149(3) .
N31 C31A C31B 166(3) .
Br5 Cu4 Cu3A 56.02(5) .
Br5 Cu4 Cu3B 58.0(4) .
Br5 Cu4 Cu5 156.71(7) .
Cu3A Cu4 Cu3B 77.4(4) .
Cu5 Cu4 Cu3A 104.93(6) .
Cu5 Cu4 Cu3B 108.0(4) .
P32 Cu4 Br5 114.16(8) .
P32 Cu4 Cu3A 116.02(8) .
P32 Cu4 Cu3B 57.0(4) .
P32 Cu4 Cu5 59.03(7) .
P42 Cu4 Br5 109.13(8) .
P42 Cu4 Cu3A 55.56(7) .
P42 Cu4 Cu3B 119.6(4) .
P42 Cu4 Cu5 59.29(7) .
P42 Cu4 P32 109.77(9) .
N24 Cu4 Br5 103.8(2) .
N24 Cu4 Cu3A 134.6(2) .
N24 Cu4 Cu3B 129.9(4) .
N24 Cu4 Cu5 99.3(2) .
N24 Cu4 P32 109.4(2) .
N24 Cu4 P42 110.4(2) .
P21 Cu5 Cu4 139.02(9) .
P21 Cu5 P32 106.73(10) .
P21 Cu5 P42 102.98(10) .
P32 Cu5 Cu4 56.23(7) .
P32 Cu5 P42 104.51(9) .
P42 Cu5 Cu4 55.97(6) .
N5 Cu5 Cu4 105.8(2) .
N5 Cu5 P21 115.1(2) .
N5 Cu5 P32 113.3(2) .
N5 Cu5 P42 113.1(2) .
C612 C611 C616 120.2(10) .
C612 C611 C61 121.8(9) .
C616 C611 C61 117.9(9) .
P11 Cu7 Cu8 60.37(8) .
P11 Cu7 P22 115.14(11) .
P22 Cu7 Cu8 54.77(8) .
P31 Cu7 Cu8 122.12(8) .
P31 Cu7 P11 107.28(11) .
P31 Cu7 P22 105.54(10) .
N7 Cu7 Cu8 123.9(3) .
N7 Cu7 P11 106.2(3) .
N7 Cu7 P22 109.0(3) .
N7 Cu7 P31 113.9(3) .
C611 C612 C617 119.9(9) .
C613 C612 C611 121.3(12) .
C613 C612 C617 118.8(11) .
P11 Cu8 Cu7 52.38(7) .
P22 Cu8 Cu7 55.91(8) .
P22 Cu8 P11 108.29(10) .
P41 Cu8 Cu7 123.58(8) .
P41 Cu8 P11 114.88(10) .
P41 Cu8 P22 102.52(10) .
N8 Cu8 Cu7 126.3(3) .
N8 Cu8 P11 101.2(3) .
N8 Cu8 P22 120.8(3) .
N8 Cu8 P41 109.7(3) .
C612 C613 C614 121.2(13) .
P13 Cu9 P33 120.67(12) 2_564
N91 Cu9 P13 112.1(3) .
N91 Cu9 P33 107.6(3) 2_564
N92 Cu9 P13 104.7(4) .
N92 Cu9 P33 112.3(3) 2_564
N92 Cu9 N91 96.8(5) .
P53 Cu10 P23 118.54(10) .
N10A Cu10 P23 108.3(3) .
N10A Cu10 P53 110.0(3) .
N10A Cu10 N10B 100.5(4) .
N10B Cu10 P23 109.4(3) .
N10B Cu10 P53 108.6(3) .
C613 C614 C615 118.6(11) .
C613 C614 C618 124.4(15) .
C615 C614 C618 116.9(15) .
P51 Cu11 Cu18 56.54(7) .
P51 Cu11 P71 108.87(9) .
P61 Cu11 Cu18 121.96(8) .
P61 Cu11 P51 101.85(8) .
P61 Cu11 P71 112.40(8) .
P71 Cu11 Cu18 52.35(6) .
N32 Cu11 Cu18 126.3(2) .
N32 Cu11 P51 119.1(2) .
N32 Cu11 P61 111.5(3) .
N32 Cu11 P71 103.4(2) .
C614 C615 C616 121.0(13) .
Br6 Cu12 Cu13 52.80(4) .
Br6 Cu12 P61 145.20(7) .
P61 Cu12 Cu13 93.71(6) .
P62 Cu12 Br6 102.21(7) .
P62 Cu12 Cu13 51.06(6) .
P62 Cu12 P61 49.66(7) .
P72 Cu12 Br6 102.38(8) .
P72 Cu12 Cu13 119.43(7) .
P72 Cu12 P61 85.20(8) .
P72 Cu12 P62 125.89(8) .
N12 Cu12 Br6 98.6(3) .
N12 Cu12 Cu13 125.2(2) .
N12 Cu12 P61 110.3(3) .
N12 Cu12 P62 111.6(2) .
N12 Cu12 P72 111.3(2) .
Br6 Cu13 Cu12 56.24(4) .
Br6 Cu13 Cu14 157.25(7) .
Cu14 Cu13 Cu12 105.60(6) .
P62 Cu13 Br6 109.84(7) .
P62 Cu13 Cu12 55.51(6) .
P62 Cu13 Cu14 58.86(6) .
P81 Cu13 Br6 114.62(7) .
P81 Cu13 Cu12 118.08(7) .
P81 Cu13 Cu14 58.83(6) .
P81 Cu13 P62 109.35(9) .
N13 Cu13 Br6 106.0(2) .
N13 Cu13 Cu12 133.4(2) .
N13 Cu13 Cu14 96.5(2) .
N13 Cu13 P62 108.3(2) .
N13 Cu13 P81 108.4(2) .
C611 C616 C615 117.6(12) .
C611 C616 C619 122.2(11) .
C615 C616 C619 120.1(12) .
P52 Cu14 Cu13 138.03(8) .
P52 Cu14 P62 102.31(9) .
P52 Cu14 P81 106.12(9) .
P62 Cu14 Cu13 56.31(6) .
P81 Cu14 Cu13 56.21(6) .
P81 Cu14 P62 104.90(8) .
N14 Cu14 Cu13 108.8(2) .
N14 Cu14 P52 113.1(2) .
N14 Cu14 P62 114.5(2) .
N14 Cu14 P81 114.7(2) .
P73 Cu15 P83 123.84(11) 2_554
N15A Cu15 P73 104.7(3) .
N15A Cu15 P83 106.5(3) 2_554
N15B Cu15 P73 109.0(3) .
N15B Cu15 P83 104.4(3) 2_554
N15B Cu15 N15A 107.5(5) .
Br3 Cu16 Br4A 120.33(8) .
P63 Cu16 Br4A 111.77(10) .
P63 Cu16 Br3 127.83(11) .
Br4B Cu17 P63 137.3(10) .
Br3 Cu17 Br4B 107.3(10) .
Br3 Cu17 P63 115.4(8) .
P51 Cu18 Cu11 54.46(6) .
P71 Cu18 Cu11 60.53(7) .
P71 Cu18 P51 114.96(9) .
P82 Cu18 Cu11 124.07(7) .
P82 Cu18 P51 106.49(9) .
P82 Cu18 P71 107.11(9) .
N17 Cu18 Cu11 121.1(3) .
N17 Cu18 P51 107.6(3) .
N17 Cu18 P71 106.2(2) .
N17 Cu18 P82 114.8(3) .
Cu7 P11 Cu8 67.25(8) .
P12 P11 Cu7 130.57(14) .
P12 P11 Cu8 81.24(11) .
C11 P11 Cu7 126.1(4) .
C11 P11 Cu8 122.1(4) .
C11 P11 P12 102.6(4) .
P11 P12 Cu3A 128.15(15) .
C12 P12 Cu3A 131.3(4) .
C12 P12 P11 100.5(4) .
C11 P13 Cu9 126.3(4) .
C11 P13 C12 104.1(5) .
C12 P13 Cu9 120.9(4) .
P22 P21 Cu5 127.26(13) .
C21 P21 Cu5 131.9(3) .
C21 P21 P22 100.0(3) .
Cu8 P22 Cu7 69.32(8) .
P21 P22 Cu7 112.68(12) .
P21 P22 Cu8 112.76(13) .
C22 P22 Cu7 125.0(4) .
C22 P22 Cu8 134.2(3) .
C22 P22 P21 101.0(3) .
C622 C621 C626 120.4(9) .
C622 C621 C62 120.9(8) .
C626 C621 C62 118.7(9) .
C21 P23 Cu10 121.8(4) .
C22 P23 Cu10 132.3(3) .
C22 P23 C21 103.1(5) .
C621 C622 C623 118.9(8) .
C621 C622 C627 121.7(8) .
C623 C622 C627 119.3(9) .
Cu7 P31 Cu3B 104.0(4) .
P32 P31 Cu3B 60.5(4) .
P32 P31 Cu7 127.68(13) .
C31 P31 Cu3B 106.5(5) .
C31 P31 Cu7 130.1(3) .
C31 P31 P32 101.7(3) .
C624 C623 C622 121.4(10) .
Cu4 P32 Cu3B 73.1(4) .
Cu4 P32 Cu5 64.75(7) .
Cu5 P32 Cu3B 125.8(4) .
P31 P32 Cu3B 73.7(4) .
P31 P32 Cu4 131.17(13) .
P31 P32 Cu5 110.58(11) .
C32 P32 Cu3B 105.3(5) .
C32 P32 Cu4 122.7(3) .
C32 P32 Cu5 125.5(3) .
C32 P32 P31 100.0(3) .
C31 P33 Cu9 130.9(3) 2_565
C32 P33 Cu9 118.2(3) 2_565
C32 P33 C31 104.6(4) .
C623 C624 C625 119.2(10) .
C623 C624 C628 120.9(12) .
C625 C624 C628 119.8(10) .
Cu8 P41 Cu3A 102.34(9) .
P42 P41 Cu3A 63.13(9) .
P42 P41 Cu8 128.73(12) .
C41 P41 Cu3A 112.6(3) .
C41 P41 Cu8 129.1(3) .
C41 P41 P42 100.4(3) .
C624 C625 C626 121.2(9) .
Cu4 P42 Cu3A 73.58(8) .
Cu4 P42 Cu5 64.74(7) .
Cu5 P42 Cu3A 123.23(10) .
P41 P42 Cu3A 67.24(10) .
P41 P42 Cu4 126.71(12) .
P41 P42 Cu5 109.86(11) .
C42 P42 Cu3A 112.0(4) .
C42 P42 Cu4 127.3(3) .
C42 P42 Cu5 123.6(4) .
C42 P42 P41 100.7(3) .
C41 P43 Cu21 129.6(3) .
C41 P43 Cu22 111.7(4) .
C42 P43 Cu21 123.4(3) .
C42 P43 Cu22 119.2(5) .
C42 P43 C41 104.6(4) .
C621 C626 C629 122.0(9) .
C625 C626 C621 118.9(10) .
C625 C626 C629 119.1(9) .
Cu11 P51 Cu18 69.00(7) .
P52 P51 Cu11 114.68(11) .
P52 P51 Cu18 111.03(12) .
C51 P51 Cu11 136.1(3) .
C51 P51 Cu18 121.6(3) .
C51 P51 P52 101.1(3) .
P51 P52 Cu14 127.50(11) .
C52 P52 Cu14 130.2(3) .
C52 P52 P51 101.0(3) .
C51 P53 Cu10 133.1(3) .
C51 P53 C52 104.5(4) .
C52 P53 Cu10 120.3(3) .
Cu11 P61 Cu12 104.37(8) .
P62 P61 Cu11 128.77(11) .
P62 P61 Cu12 63.48(8) .
C61 P61 Cu11 128.8(3) .
C61 P61 Cu12 110.9(3) .
C61 P61 P62 100.2(3) .
Cu13 P62 Cu12 73.43(7) .
Cu13 P62 Cu14 64.84(6) .
Cu14 P62 Cu12 124.73(9) .
P61 P62 Cu12 66.86(8) .
P61 P62 Cu13 126.07(10) .
P61 P62 Cu14 111.53(10) .
C62 P62 Cu12 111.5(3) .
C62 P62 Cu13 128.4(3) .
C62 P62 Cu14 122.5(3) .
C62 P62 P61 100.0(3) .
C61 P63 Cu16 132.3(3) .
C61 P63 Cu17 116.1(6) .
C62 P63 Cu16 122.2(3) .
C62 P63 Cu17 115.2(6) .
C62 P63 C61 103.8(4) .
Cu18 P71 Cu11 67.12(7) .
P72 P71 Cu11 82.04(9) .
P72 P71 Cu18 132.15(11) .
C71 P71 Cu11 123.0(3) .
C71 P71 Cu18 125.6(3) .
C71 P71 P72 101.6(3) .
P71 P72 Cu12 126.11(11) .
C72 P72 Cu12 133.5(3) .
C72 P72 P71 100.4(3) .
C71 P73 Cu15 125.4(3) .
C71 P73 C72 104.6(4) .
C72 P73 Cu15 122.8(3) .
Cu13 P81 Cu14 64.96(6) .
P82 P81 Cu13 129.76(12) .
P82 P81 Cu14 110.86(12) .
C81 P81 Cu13 122.6(3) .
C81 P81 Cu14 126.7(3) .
C81 P81 P82 100.4(3) .
P81 P82 Cu18 127.22(11) .
C82 P82 Cu18 131.4(3) .
C82 P82 P81 101.1(3) .
C81 P83 Cu15 119.5(3) 2
C81 P83 C82 103.9(4) .
C82 P83 Cu15 133.2(3) 2
P11 C11 P13 115.3(7) .
C111 C11 P11 123.5(8) .
C111 C11 P13 120.8(8) .
C712 C711 C71 121.6(9) .
C716 C711 C712 119.8(9) .
C716 C711 C71 118.6(9) .
P12 C12 P13 117.5(7) .
C121 C12 P12 122.1(7) .
C121 C12 P13 120.5(8) .
C711 C712 C717 119.9(9) .
C713 C712 C711 120.9(11) .
C713 C712 C717 119.1(10) .
P21 C21 P23 119.6(6) .
C211 C21 P21 118.0(6) .
C211 C21 P23 122.5(7) .
C712 C713 C714 120.1(10) .
P23 C22 P22 116.2(5) .
C221 C22 P22 118.2(7) .
C221 C22 P23 125.6(7) .
P31 C31 P33 116.3(6) .
C311 C31 P31 118.7(7) .
C311 C31 P33 124.7(7) .
C713 C714 C718 120.0(12) .
C715 C714 C713 120.2(10) .
C715 C714 C718 119.8(13) .
P33 C32 P32 117.4(5) .
C321 C32 P32 121.6(7) .
C321 C32 P33 121.1(6) .
C714 C715 C716 122.7(11) .
P41 C41 P43 118.1(5) .
C411 C41 P41 117.6(7) .
C411 C41 P43 124.3(7) .
P43 C42 P42 116.3(5) .
C421 C42 P42 119.2(7) .
C421 C42 P43 124.3(7) .
C711 C716 C715 116.0(10) .
C711 C716 C719 121.7(9) .
C715 C716 C719 122.2(10) .
P53 C51 P51 116.1(5) .
C511 C51 P51 118.8(6) .
C511 C51 P53 125.1(7) .
C521 C52 P52 119.5(6) .
C521 C52 P53 123.2(6) .
P52 C52 P53 117.2(5) .
C611 C61 P61 119.4(7) .
C611 C61 P63 121.9(6) .
P61 C61 P63 118.6(5) .
C621 C62 P62 119.3(6) .
C621 C62 P63 123.1(6) .
P63 C62 P62 117.4(5) .
P73 C71 P71 115.8(5) .
C711 C71 P71 124.0(6) .
C711 C71 P73 119.8(6) .
P72 C72 P73 117.5(5) .
C721 C72 P72 122.3(6) .
C721 C72 P73 120.0(6) .
P83 C81 P81 117.5(5) .
C811 C81 P81 120.1(6) .
C811 C81 P83 122.2(6) .
P82 C82 P83 117.1(4) .
C821 C82 P82 117.9(6) .
C821 C82 P83 125.0(6) .
C112 C111 C11 123.0(10) .
C112 C111 C116 117.4(11) .
C116 C111 C11 119.6(10) .
C111 C112 C118 118.8(11) .
C113 C112 C111 121.2(12) .
C113 C112 C118 119.8(12) .
C112 C113 C114 119.9(13) .
C113 C114 C119 120.3(15) .
C115 C114 C113 119.8(11) .
C115 C114 C119 119.7(14) .
C722 C721 C72 121.9(9) .
C722 C721 C726 119.5(8) .
C726 C721 C72 118.6(8) .
C114 C115 C116 120.0(14) .
C721 C722 C727 121.0(8) .
C723 C722 C721 120.4(10) .
C723 C722 C727 118.6(9) .
C722 C723 C724 120.1(9) .
C111 C116 C117 120.1(12) .
C115 C116 C111 121.5(13) .
C115 C116 C117 118.4(13) .
C723 C724 C728 118.9(11) .
C725 C724 C723 119.1(9) .
C725 C724 C728 121.9(12) .
C726 C725 C724 122.2(10) .
C721 C726 C729 121.3(8) .
C725 C726 C721 118.6(9) .
C725 C726 C729 120.1(9) .
C122 C121 C12 121.1(11) .
C126 C121 C12 120.6(11) .
C126 C121 C122 118.3(12) .
C121 C122 C127 118.5(12) .
C123 C122 C121 121.3(15) .
C123 C122 C127 120.1(14) .
C122 C123 C124 119.4(16) .
C123 C124 C125 122.2(15) .
C123 C124 C128 120.9(19) .
C125 C124 C128 117(2) .
C812 C811 C81 120.5(8) .
C812 C811 C816 120.4(10) .
C816 C811 C81 119.1(9) .
C126 C125 C124 118.1(17) .
C811 C812 C813 119.2(11) .
C811 C812 C817 120.8(9) .
C813 C812 C817 120.0(11) .
C814 C813 C812 121.2(13) .
C121 C126 C129 120.6(12) .
C125 C126 C121 120.7(14) .
C125 C126 C129 118.7(14) .
C813 C814 C815 119.4(11) .
C813 C814 C818 120.8(17) .
C815 C814 C818 119.7(15) .
C814 C815 C816 121.7(11) .
C811 C816 C815 117.9(12) .
C811 C816 C819 121.9(10) .
C815 C816 C819 120.1(10) .
C212 C211 C21 117.5(9) .
C212 C211 C216 121.0(9) .
C216 C211 C21 121.3(10) .
C211 C212 C213 117.7(10) .
C211 C212 C217 121.4(9) .
C213 C212 C217 120.8(10) .
C214 C213 C212 122.2(12) .
C213 C214 C218 119.5(14) .
C215 C214 C213 117.3(11) .
C215 C214 C218 123.2(13) .
C822 C821 C82 119.8(8) .
C822 C821 C826 120.1(9) .
C826 C821 C82 119.9(9) .
C216 C215 C214 123.5(11) .
C821 C822 C823 117.8(11) .
C821 C822 C827 121.0(9) .
C823 C822 C827 121.2(11) .
C824 C823 C822 120.6(13) .
C211 C216 C219 120.0(11) .
C215 C216 C211 118.2(11) .
C215 C216 C219 121.8(10) .
C823 C824 C828 116.8(16) .
C825 C824 C823 121.0(11) .
C825 C824 C828 122.1(14) .
C824 C825 C826 120.7(11) .
C821 C826 C829 121.9(10) .
C825 C826 C821 119.7(12) .
C825 C826 C829 118.4(11) .
C222 C221 C22 118.3(11) .
C226 C221 C22 120.6(10) .
C226 C221 C222 121.1(11) .
C221 C222 C223 117.4(14) .
C221 C222 C229 122.6(10) .
C223 C222 C229 119.9(12) .
C224 C223 C222 122.7(14) .
C223 C224 C225 118.9(13) .
C223 C224 C228 127.9(18) .
C225 C224 C228 113.2(18) .
C5A N5 Cu5 178.1(9) .
C224 C225 C226 120.7(17) .
N5 C5A C5B 178.5(13) .
C221 C226 C225 118.9(14) .
C221 C226 C227 123.0(10) .
C225 C226 C227 118.0(14) .
C7A N7 Cu7 178.1(10) .
N7 C7A C7B 178.2(14) .
C8A N8 Cu8 176.1(12) .
N8 C8A C8B 179.2(17) .
C312 C311 C31 119.1(10) .
C312 C311 C316 120.6(11) .
C316 C311 C31 120.3(12) .
C311 C312 C313 119.6(12) .
C311 C312 C317 120.8(9) .
C313 C312 C317 119.5(12) .
C314 C313 C312 120.7(14) .
C10A N10A Cu10 172.2(14) .
N10A C10A C10B 169(2) .
C313 C314 C319 118.3(16) .
C315 C314 C313 117.6(12) .
C315 C314 C319 124.0(15) .
C314 C315 C316 123.8(13) .
C311 C316 C318 122.0(12) .
C315 C316 C311 117.3(14) .
C315 C316 C318 120.7(12) .
C10C N10B Cu10 173.8(12) .
N10B C10C C10D 177(2) .
C12A N12 Cu12 171.5(8) .
N12 C12A C12B 178.5(13) .
C322 C321 C32 119.1(8) .
C326 C321 C32 119.8(8) .
C326 C321 C322 120.9(8) .
C13A N13 Cu13 166.5(9) .
C321 C322 C327 120.9(8) .
C323 C322 C321 118.6(9) .
C323 C322 C327 120.5(9) .
N13 C13A C13B 176.5(14) .
C322 C323 C324 121.1(11) .
C323 C324 C328 119.3(11) .
C325 C324 C323 119.2(10) .
C325 C324 C328 121.5(11) .
C324 C325 C326 121.6(10) .
C14A N14 Cu14 173.3(8) .
C321 C326 C329 122.6(9) .
C325 C326 C321 118.6(9) .
C325 C326 C329 118.8(9) .
N14 C14A C14B 179.7(14) .
C15A N15A Cu15 171.5(15) .
N15A C15A C15B 172(2) .
C15C N15B Cu15 162.2(10) .
N15B C15C C15D 176.9(14) .
C412 C411 C41 117.4(11) .
C416 C411 C41 121.9(10) .
C416 C411 C412 120.6(10) .
C411 C412 C417 121.4(11) .
C413 C412 C411 116.1(15) .
C413 C412 C417 122.5(15) .
C414 C413 C412 123.7(16) .
C413 C414 C415 118.2(11) .
C413 C414 C418 117.1(16) .
C415 C414 C418 124.6(17) .
C17A N17 Cu18 178.5(9) .
C416 C415 C414 121.4(16) .
N17 C17A C17B 178.0(13) .
C411 C416 C419 121.0(9) .
C415 C416 C411 119.9(14) .
C415 C416 C419 119.1(14) .
C21A N21 Cu3A 170.7(9) .
N21 C21A C21B 177.5(12) .
C24A N24 Cu4 177.0(9) .
N24 C24A C24B 178.0(11) .
C422 C421 C42 119.6(9) .
C422 C421 C426 120.9(9) .
C426 C421 C42 119.5(9) .
C421 C422 C423 118.1(11) .
C421 C422 C427 122.9(10) .
C423 C422 C427 119.0(11) .
C424 C423 C422 122.0(12) .
C32A N32 Cu11 178.9(10) .
N32 C32A C32B 177.9(12) .
C423 C424 C428 120.5(13) .
C425 C424 C423 118.3(10) .
C425 C424 C428 121.1(13) .
C424 C425 C426 122.2(11) .
C421 C426 C425 118.3(10) .
C421 C426 C429 121.4(9) .
C425 C426 C429 120.3(10) .
C91A N91 Cu9 173.7(12) .
N91 C91A C91B 176.3(18) .
C92A N92 Cu9 174.2(14) .
N92 C92A C92B 171(2) .
C512 C511 C51 120.4(10) .
C516 C511 C51 120.0(11) .
C516 C511 C512 119.5(11) .
C511 C512 C517 121.2(10) .
C513 C512 C511 119.9(14) .
C513 C512 C517 118.9(13) .
N1S C1S C2S 173(2) .
C514 C513 C512 122.5(17) .
C513 C514 C515 119.3(13) .
C513 C514 C518 122.3(18) .
C515 C514 C518 118.4(17) .
C516 C515 C514 119.5(15) .
C511 C516 C515 119.1(15) .
C511 C516 C519 122.4(11) .
C515 C516 C519 118.5(14) .
N31S C31S C32S 168(10) .
N2S C21S C22S 168(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A Br1A 2.245(9) .
Cu1A Br2A 2.223(11) .
Cu2A Br1A 2.144(9) .
Cu2A Br3A 2.218(12) .
C521 C522 1.418(12) .
C521 C526 1.385(14) .
C522 C523 1.396(15) .
C522 C527 1.474(16) .
C523 C524 1.362(19) .
Br2 Cu21 2.350(2) .
Br2 Cu22 2.295(13) .
C524 C525 1.357(16) .
C524 C528 1.525(15) .
Br5 Cu3A 2.5138(17) .
Br5 Cu3B 2.61(2) .
Br5 Cu4 2.4249(17) .
C525 C526 1.428(14) .
Br6 Cu12 2.5254(16) .
Br6 Cu13 2.4196(14) .
Cu21 Br11 2.395(3) .
Cu21 P43 2.180(3) .
C526 C529 1.479(13) .
Cu22 Br12 2.313(19) .
Cu22 P43 2.514(14) .
Cu3A Cu4 2.8637(19) .
Cu3A P12 2.276(3) .
Cu3A P41 2.545(3) .
Cu3A P42 2.462(3) .
Cu3A N21 2.003(10) .
Cu3B N31 1.93(3) .
Cu3B Cu4 2.902(19) .
Cu3B P31 2.81(2) .
Cu3B P32 2.54(2) .
N31 C31A 0.90(3) .
C31A C31B 1.49(2) .
Cu4 Cu5 2.5272(18) .
Cu4 P32 2.323(3) .
Cu4 P42 2.316(2) .
Cu4 N24 2.023(8) .
Cu5 P21 2.231(2) .
Cu5 P32 2.396(3) .
Cu5 P42 2.402(3) .
Cu5 N5 1.980(7) .
C611 C612 1.389(15) .
C611 C616 1.409(16) .
Cu7 Cu8 2.6628(19) .
Cu7 P11 2.287(3) .
Cu7 P22 2.357(3) .
Cu7 P31 2.268(2) .
Cu7 N7 1.973(9) .
C612 C613 1.363(15) .
C612 C617 1.485(17) .
Cu8 P11 2.510(3) .
Cu8 P22 2.325(3) .
Cu8 P41 2.301(2) .
Cu8 N8 1.970(9) .
C613 C614 1.39(2) .
Cu9 P13 2.221(3) .
Cu9 P33 2.233(3) 2_564
Cu9 N91 2.035(13) .
Cu9 N92 1.990(12) .
Cu10 P23 2.231(3) .
Cu10 P53 2.230(2) .
Cu10 N10A 2.040(11) .
Cu10 N10B 2.047(11) .
C614 C615 1.40(2) .
C614 C618 1.526(18) .
Cu11 Cu18 2.6555(17) .
Cu11 P51 2.315(2) .
Cu11 P61 2.301(2) .
Cu11 P71 2.509(2) .
Cu11 N32 1.982(8) .
C615 C616 1.431(18) .
Cu12 Cu13 2.8718(17) .
Cu12 P61 2.538(2) .
Cu12 P62 2.469(2) .
Cu12 P72 2.282(2) .
Cu12 N12 2.005(8) .
Cu13 Cu14 2.5353(16) .
Cu13 P62 2.331(2) .
Cu13 P81 2.326(2) .
Cu13 N13 2.024(8) .
C616 C619 1.50(2) .
Cu14 P52 2.239(2) .
Cu14 P62 2.398(2) .
Cu14 P81 2.394(2) .
Cu14 N14 1.981(7) .
Cu15 P73 2.233(2) .
Cu15 P83 2.252(3) 2_554
Cu15 N15A 2.044(10) .
Cu15 N15B 2.041(9) .
Cu16 Br4A 2.380(2) .
Cu16 Br3 2.347(2) .
Cu16 P63 2.178(2) .
Cu17 Br4B 2.38(3) .
Cu17 Br3 2.24(2) .
Cu17 P63 2.56(2) .
Cu18 P51 2.373(3) .
Cu18 P71 2.282(2) .
Cu18 P82 2.266(3) .
Cu18 N17 1.986(8) .
P11 P12 2.068(4) .
P11 C11 1.725(10) .
P12 C12 1.708(12) .
P13 C11 1.746(12) .
P13 C12 1.750(10) .
P21 P22 2.085(3) .
P21 C21 1.686(10) .
P22 C22 1.754(10) .
C621 C622 1.402(13) .
C621 C626 1.404(13) .
P23 C21 1.735(9) .
P23 C22 1.730(10) .
C622 C623 1.402(13) .
C622 C627 1.492(12) .
P31 P32 2.097(3) .
P31 C31 1.722(10) .
C623 C624 1.384(15) .
P32 C32 1.752(9) .
P33 Cu9 2.233(3) 2_565
P33 C31 1.756(9) .
P33 C32 1.719(9) .
C624 C625 1.387(17) .
C624 C628 1.505(17) .
P41 P42 2.103(3) .
P41 C41 1.722(9) .
C625 C626 1.403(15) .
P42 C42 1.766(9) .
P43 C41 1.735(10) .
P43 C42 1.727(10) .
C626 C629 1.502(15) .
P51 P52 2.079(3) .
P51 C51 1.754(9) .
P52 C52 1.720(8) .
P53 C51 1.730(9) .
P53 C52 1.741(9) .
P61 P62 2.104(3) .
P61 C61 1.709(9) .
P62 C62 1.761(8) .
P63 C61 1.738(9) .
P63 C62 1.710(9) .
P71 P72 2.084(3) .
P71 C71 1.752(8) .
P72 C72 1.721(8) .
P73 C71 1.724(9) .
P73 C72 1.746(9) .
P81 P82 2.088(3) .
P81 C81 1.742(8) .
P82 C82 1.729(8) .
P83 Cu15 2.252(3) 2
P83 C81 1.726(8) .
P83 C82 1.744(9) .
C11 C111 1.460(16) .
C711 C712 1.413(14) .
C711 C716 1.404(14) .
C12 C121 1.454(16) .
C712 C713 1.363(16) .
C712 C717 1.528(17) .
C21 C211 1.519(13) .
C713 C714 1.385(19) .
C22 C221 1.498(13) .
C31 C311 1.493(14) .
C714 C715 1.338(18) .
C714 C718 1.549(15) .
C32 C321 1.488(12) .
C715 C716 1.443(14) .
C41 C411 1.509(13) .
C42 C421 1.481(13) .
C716 C719 1.465(17) .
C51 C511 1.490(13) .
C52 C521 1.474(12) .
C61 C611 1.516(13) .
C62 C621 1.497(12) .
C71 C711 1.484(12) .
C72 C721 1.474(12) .
C81 C811 1.478(13) .
C82 C821 1.486(11) .
C111 C112 1.402(16) .
C111 C116 1.433(17) .
C112 C113 1.369(16) .
C112 C118 1.473(19) .
C113 C114 1.45(2) .
C114 C115 1.36(2) .
C114 C119 1.549(18) .
C721 C722 1.383(13) .
C721 C726 1.437(14) .
C115 C116 1.389(19) .
C722 C723 1.379(13) .
C722 C727 1.509(15) .
C723 C724 1.411(17) .
C116 C117 1.52(2) .
C724 C725 1.373(17) .
C724 C728 1.524(14) .
C725 C726 1.366(13) .
C726 C729 1.508(14) .
C121 C122 1.421(17) .
C121 C126 1.400(18) .
C122 C123 1.35(2) .
C122 C127 1.49(2) .
C123 C124 1.36(3) .
C124 C125 1.41(3) .
C124 C128 1.59(2) .
C811 C812 1.384(15) .
C811 C816 1.399(14) .
C125 C126 1.38(2) .
C812 C813 1.399(16) .
C812 C817 1.532(16) .
C813 C814 1.36(2) .
C126 C129 1.55(2) .
C814 C815 1.37(2) .
C814 C818 1.527(19) .
C815 C816 1.407(17) .
C816 C819 1.516(19) .
C211 C212 1.392(15) .
C211 C216 1.423(14) .
C212 C213 1.411(14) .
C212 C217 1.522(15) .
C213 C214 1.406(18) .
C214 C215 1.38(2) .
C214 C218 1.52(2) .
C821 C822 1.403(16) .
C821 C826 1.405(14) .
C215 C216 1.375(17) .
C822 C823 1.417(14) .
C822 C827 1.507(16) .
C823 C824 1.38(2) .
C216 C219 1.505(18) .
C824 C825 1.35(2) .
C824 C828 1.546(17) .
C825 C826 1.387(16) .
C826 C829 1.505(19) .
C221 C222 1.401(16) .
C221 C226 1.371(18) .
C222 C223 1.428(17) .
C222 C229 1.45(2) .
C223 C224 1.33(3) .
C224 C225 1.40(3) .
C224 C228 1.56(2) .
N5 C5A 1.089(13) .
C225 C226 1.417(17) .
C5A C5B 1.475(15) .
C226 C227 1.47(2) .
N7 C7A 1.109(14) .
C7A C7B 1.487(16) .
N8 C8A 1.092(14) .
C8A C8B 1.465(15) .
C311 C312 1.391(18) .
C311 C316 1.408(16) .
C312 C313 1.402(16) .
C312 C317 1.548(18) .
C313 C314 1.39(2) .
N10A C10A 1.10(2) .
C10A C10B 1.60(3) .
C314 C315 1.38(2) .
C314 C319 1.55(2) .
C315 C316 1.387(19) .
C316 C318 1.51(2) .
N10B C10C 1.106(19) .
C10C C10D 1.38(3) .
N12 C12A 1.119(12) .
C12A C12B 1.456(13) .
C321 C322 1.408(13) .
C321 C326 1.398(14) .
N13 C13A 1.121(13) .
C322 C323 1.380(14) .
C322 C327 1.510(14) .
C13A C13B 1.496(18) .
C323 C324 1.410(17) .
C324 C325 1.369(16) .
C324 C328 1.513(17) .
C325 C326 1.396(14) .
N14 C14A 1.106(12) .
C326 C329 1.517(15) .
C14A C14B 1.487(12) .
N15A C15A 1.126(18) .
C15A C15B 1.53(2) .
N15B C15C 1.115(15) .
C15C C15D 1.499(17) .
C411 C412 1.427(19) .
C411 C416 1.389(19) .
C412 C413 1.407(19) .
C412 C417 1.49(2) .
C413 C414 1.37(3) .
C414 C415 1.39(3) .
C414 C418 1.520(16) .
N17 C17A 1.119(13) .
C415 C416 1.384(14) .
C17A C17B 1.467(14) .
C416 C419 1.50(2) .
N21 C21A 1.114(14) .
C21A C21B 1.474(17) .
N24 C24A 1.132(13) .
C24A C24B 1.437(15) .
C421 C422 1.387(15) .
C421 C426 1.395(14) .
C422 C423 1.402(16) .
C422 C427 1.501(17) .
C423 C424 1.38(2) .
N32 C32A 1.095(13) .
C32A C32B 1.476(16) .
C424 C425 1.360(18) .
C424 C428 1.521(17) .
C425 C426 1.403(14) .
C426 C429 1.507(16) .
N91 C91A 1.141(19) .
C91A C91B 1.46(3) .
N92 C92A 1.16(2) .
C92A C92B 1.46(3) .
C511 C512 1.410(17) .
C511 C516 1.395(18) .
N1S C1S 1.16(2) .
C512 C513 1.373(17) .
C512 C517 1.52(2) .
C1S C2S 1.38(3) .
C513 C514 1.32(2) .
C514 C515 1.44(3) .
C514 C518 1.51(2) .
C515 C516 1.398(18) .
N31S C31S 0.80(11) .
C516 C519 1.46(2) .
C31S C32S 1.52(6) .
N2S C21S 0.96(6) .
C21S C22S 1.47(6) .
