#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:37:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180047 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034162.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_7034162
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_moiety         'C112 H136 Br16 Cu20 N16 P12, 6(C2 H3 N)'
_chemical_formula_structural
'[{Cu7Br4(P3 C2(C9 H11)2)2(MeCN)7}2{Cu2Br2(MeCN)2}{Cu2Br3}2]*6(MeCN)'
_chemical_formula_sum            'C124 H154 Br16 Cu20 N22 P12'
_chemical_formula_weight         4873.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.321(2)
_cell_angle_beta                 96.606(2)
_cell_angle_gamma                108.593(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7655(4)
_cell_length_b                   16.7179(5)
_cell_length_c                   17.9266(5)
_cell_measurement_reflns_used    12342
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.2420
_cell_measurement_theta_min      2.4120
_cell_volume                     4162.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25708
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.39
_diffrn_reflns_theta_min         2.48
_diffrn_source_type              Micro-source
_exptl_absorpt_coefficient_mu    8.645
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.1247
_exptl_crystal_size_mid          0.0690
_exptl_crystal_size_min          0.0361
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         15945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                11431
_reflns_number_total             15945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00303b2.cif
_cod_data_source_block           ne
_cod_depositor_comments
'Adding full bibliography for 7034160--7034167.cif.'
_cod_database_code               7034162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.43170(6) 0.08290(6) 0.29948(5) 0.02284(18) Uani 1 1 d .
Cu2 Cu 0.37303(6) 0.19567(6) 0.35616(5) 0.02201(18) Uani 1 1 d .
Cu3 Cu 0.37914(6) 0.31433(6) 0.23434(5) 0.02494(19) Uani 1 1 d .
Cu4 Cu 0.54343(6) 0.34412(5) 0.14476(5) 0.02043(18) Uani 1 1 d .
Cu5 Cu 0.56737(6) 0.20148(5) 0.15944(5) 0.01982(17) Uani 1 1 d .
Cu6 Cu 0.58678(7) 0.32456(6) 0.41968(5) 0.0261(2) Uani 1 1 d .
Cu7 Cu 0.56573(6) 0.44364(6) 0.33372(5) 0.02388(19) Uani 1 1 d .
Cu8 Cu 0.08406(6) 0.07642(5) 0.00620(5) 0.01982(17) Uani 1 1 d .
Cu9 Cu 1.01190(6) 0.51816(5) 0.26070(5) 0.02188(18) Uani 1 1 d .
Cu10 Cu 1.19999(7) 0.65104(7) 0.24216(6) 0.0342(2) Uani 1 1 d .
Br1 Br 0.50048(4) 0.46013(4) 0.20152(3) 0.02329(13) Uani 1 1 d .
Br2 Br 0.40722(4) 0.35147(4) 0.37588(3) 0.02052(12) Uani 1 1 d .
Br3 Br 0.52253(4) 0.17276(4) 0.42465(3) 0.02299(13) Uani 1 1 d .
Br4 Br 0.55049(4) 0.06831(4) 0.22213(4) 0.02505(13) Uani 1 1 d .
Br5 Br 1.13439(5) 0.50606(4) 0.19063(4) 0.02910(14) Uani 1 1 d .
Br6 Br 1.06770(5) 0.66348(4) 0.30373(4) 0.02774(14) Uani 1 1 d .
Br7 Br -0.06903(4) 0.06098(4) 0.05646(4) 0.02639(14) Uani 1 1 d .
Br8 Br 1.35013(5) 0.74894(5) 0.24585(5) 0.03774(17) Uani 1 1 d .
P1 P 0.34312(9) 0.15685(9) 0.23340(7) 0.0160(3) Uani 1 1 d .
P2 P 0.41383(9) 0.22225(9) 0.14510(8) 0.0162(3) Uani 1 1 d .
P3 P 0.21094(9) 0.12201(9) 0.09029(8) 0.0169(3) Uani 1 1 d .
P4 P 0.67733(10) 0.37629(9) 0.32876(8) 0.0179(3) Uani 1 1 d .
P5 P 0.67318(10) 0.32023(9) 0.22271(8) 0.0176(3) Uani 1 1 d .
P6 P 0.86955(10) 0.43515(9) 0.27641(8) 0.0191(3) Uani 1 1 d .
C1 C 0.2298(4) 0.1049(3) 0.1857(3) 0.0181(11) Uani 1 1 d .
C2 C 0.3205(4) 0.1896(3) 0.0710(3) 0.0192(11) Uani 1 1 d .
C3 C 0.7982(4) 0.4398(3) 0.3442(3) 0.0201(11) Uani 1 1 d .
C4 C 0.7921(4) 0.3676(4) 0.2068(3) 0.0185(11) Uani 1 1 d .
C11 C 0.1600(4) 0.0391(4) 0.2251(3) 0.0180(11) Uani 1 1 d .
C12 C 0.0971(4) 0.0597(4) 0.2690(3) 0.0192(11) Uani 1 1 d .
C13 C 0.0421(4) -0.0022(4) 0.3128(3) 0.0217(12) Uani 1 1 d .
H13A H -0.0009 0.0118 0.3420 0.026 Uiso 1 1 calc R
C14 C 0.0485(4) -0.0837(4) 0.3149(3) 0.0220(12) Uani 1 1 d .
C15 C 0.1077(4) -0.1033(4) 0.2668(3) 0.0198(11) Uani 1 1 d .
H15A H 0.1108 -0.1591 0.2650 0.024 Uiso 1 1 calc R
C16 C 0.1616(4) -0.0440(4) 0.2218(3) 0.0195(11) Uani 1 1 d .
C17 C -0.0037(5) -0.1470(4) 0.3675(4) 0.0272(13) Uani 1 1 d .
H17A H -0.0724 -0.1531 0.3599 0.041 Uiso 1 1 calc R
H17B H 0.0226 -0.1274 0.4196 0.041 Uiso 1 1 calc R
H17C H 0.0049 -0.2016 0.3574 0.041 Uiso 1 1 calc R
C18 C 0.0876(5) 0.1461(4) 0.2702(4) 0.0262(13) Uani 1 1 d .
H18A H 0.0470 0.1504 0.3086 0.039 Uiso 1 1 calc R
H18B H 0.0580 0.1562 0.2209 0.039 Uiso 1 1 calc R
H18C H 0.1514 0.1884 0.2818 0.039 Uiso 1 1 calc R
C19 C 0.2222(4) -0.0710(4) 0.1713(4) 0.0243(12) Uani 1 1 d .
H19A H 0.2183 -0.1297 0.1803 0.036 Uiso 1 1 calc R
H19B H 0.2893 -0.0345 0.1821 0.036 Uiso 1 1 calc R
H19C H 0.1985 -0.0664 0.1187 0.036 Uiso 1 1 calc R
C21 C 0.3412(4) 0.2145(3) -0.0074(3) 0.0172(11) Uani 1 1 d .
C22 C 0.3644(4) 0.1590(4) -0.0550(3) 0.0200(11) Uani 1 1 d .
C23 C 0.3882(4) 0.1861(4) -0.1262(3) 0.0229(12) Uani 1 1 d .
H23A H 0.4045 0.1489 -0.1586 0.027 Uiso 1 1 calc R
C24 C 0.3891(4) 0.2646(4) -0.1517(3) 0.0222(12) Uani 1 1 d .
C25 C 0.3658(4) 0.3180(4) -0.1025(3) 0.0204(11) Uani 1 1 d .
H25A H 0.3667 0.3723 -0.1184 0.025 Uiso 1 1 calc R
C26 C 0.3416(4) 0.2950(4) -0.0318(3) 0.0213(12) Uani 1 1 d .
C27 C 0.3624(5) 0.0725(4) -0.0317(4) 0.0261(13) Uani 1 1 d .
H27A H 0.3888 0.0463 -0.0691 0.039 Uiso 1 1 calc R
H27B H 0.2958 0.0377 -0.0279 0.039 Uiso 1 1 calc R
H27C H 0.4012 0.0769 0.0173 0.039 Uiso 1 1 calc R
C28 C 0.4135(5) 0.2918(4) -0.2280(3) 0.0282(13) Uani 1 1 d .
H28A H 0.4705 0.2777 -0.2381 0.042 Uiso 1 1 calc R
H28B H 0.4268 0.3530 -0.2304 0.042 Uiso 1 1 calc R
H28C H 0.3592 0.2627 -0.2658 0.042 Uiso 1 1 calc R
C29 C 0.3141(5) 0.3548(4) 0.0174(3) 0.0267(13) Uani 1 1 d .
H29A H 0.3192 0.4072 -0.0087 0.040 Uiso 1 1 calc R
H29B H 0.3576 0.3677 0.0646 0.040 Uiso 1 1 calc R
H29C H 0.2477 0.3286 0.0281 0.040 Uiso 1 1 calc R
C31 C 0.8314(4) 0.4962(4) 0.4132(3) 0.0200(11) Uani 1 1 d .
C32 C 0.8580(4) 0.4644(4) 0.4824(3) 0.0234(12) Uani 1 1 d .
C33 C 0.8828(5) 0.5181(4) 0.5464(3) 0.0263(13) Uani 1 1 d .
H33A H 0.9001 0.4970 0.5931 0.032 Uiso 1 1 calc R
C34 C 0.8831(5) 0.6008(4) 0.5447(4) 0.0277(13) Uani 1 1 d .
C35 C 0.8595(4) 0.6313(4) 0.4762(4) 0.0264(13) Uani 1 1 d .
H35A H 0.8604 0.6883 0.4743 0.032 Uiso 1 1 calc R
C36 C 0.8344(4) 0.5812(4) 0.4097(3) 0.0216(12) Uani 1 1 d .
C37 C 0.9067(6) 0.6560(5) 0.6164(4) 0.0441(19) Uani 1 1 d .
H37A H 0.9511 0.7119 0.6078 0.066 Uiso 1 1 calc R
H37B H 0.9368 0.6298 0.6565 0.066 Uiso 1 1 calc R
H37C H 0.8473 0.6620 0.6314 0.066 Uiso 1 1 calc R
C38 C 0.8591(5) 0.3750(4) 0.4883(4) 0.0327(15) Uani 1 1 d .
H38A H 0.8914 0.3685 0.5377 0.049 Uiso 1 1 calc R
H38B H 0.8937 0.3620 0.4489 0.049 Uiso 1 1 calc R
H38C H 0.7928 0.3362 0.4822 0.049 Uiso 1 1 calc R
C39 C 0.8106(4) 0.6169(4) 0.3361(3) 0.0238(12) Uani 1 1 d .
H39A H 0.8100 0.6746 0.3450 0.036 Uiso 1 1 calc R
H39B H 0.7470 0.5817 0.3124 0.036 Uiso 1 1 calc R
H39C H 0.8591 0.6176 0.3029 0.036 Uiso 1 1 calc R
C41 C 0.8243(4) 0.3526(4) 0.1336(3) 0.0194(11) Uani 1 1 d .
C42 C 0.8366(4) 0.2748(4) 0.1169(3) 0.0205(11) Uani 1 1 d .
C43 C 0.8646(4) 0.2619(4) 0.0473(4) 0.0246(12) Uani 1 1 d .
H43A H 0.8708 0.2086 0.0354 0.030 Uiso 1 1 calc R
C44 C 0.8834(4) 0.3233(4) -0.0046(3) 0.0262(13) Uani 1 1 d .
C45 C 0.8726(4) 0.4007(4) 0.0130(3) 0.0255(13) Uani 1 1 d .
H45A H 0.8860 0.4439 -0.0222 0.031 Uiso 1 1 calc R
C46 C 0.8426(4) 0.4166(4) 0.0809(3) 0.0200(11) Uani 1 1 d .
C47 C 0.8246(5) 0.2067(4) 0.1733(4) 0.0281(13) Uani 1 1 d .
H47A H 0.8444 0.1608 0.1538 0.042 Uiso 1 1 calc R
H47B H 0.7569 0.1847 0.1820 0.042 Uiso 1 1 calc R
H47C H 0.8647 0.2304 0.2207 0.042 Uiso 1 1 calc R
C48 C 0.9157(6) 0.3067(5) -0.0779(4) 0.0375(16) Uani 1 1 d .
H48A H 0.9367 0.2567 -0.0744 0.056 Uiso 1 1 calc R
H48B H 0.9694 0.3556 -0.0888 0.056 Uiso 1 1 calc R
H48C H 0.8621 0.2969 -0.1182 0.056 Uiso 1 1 calc R
C49 C 0.8302(5) 0.5007(4) 0.0956(4) 0.0277(13) Uani 1 1 d .
H49A H 0.8320 0.5309 0.0489 0.041 Uiso 1 1 calc R
H49B H 0.8823 0.5339 0.1333 0.041 Uiso 1 1 calc R
H49C H 0.7681 0.4921 0.1144 0.041 Uiso 1 1 calc R
N1 N 0.3621(4) -0.0213(4) 0.3471(3) 0.0272(11) Uani 1 1 d .
N2 N 0.2694(4) 0.1449(3) 0.4184(3) 0.0261(11) Uani 1 1 d .
N3 N 0.2502(4) 0.3277(3) 0.1982(3) 0.0241(10) Uani 1 1 d .
N4 N 0.5805(4) 0.3765(3) 0.0433(3) 0.0281(12) Uani 1 1 d .
N5 N 0.5985(4) 0.1770(3) 0.0584(3) 0.0289(12) Uani 1 1 d .
N6 N 0.6141(4) 0.3780(4) 0.5217(3) 0.0320(12) Uani 1 1 d .
N7 N 0.5897(4) 0.5537(3) 0.3863(3) 0.0267(11) Uani 1 1 d .
N8 N 0.0906(4) 0.1546(4) -0.0794(3) 0.0320(12) Uani 1 1 d .
C1A C 0.3214(4) -0.0798(4) 0.3753(3) 0.0247(13) Uani 1 1 d .
C2A C 0.2088(4) 0.1085(4) 0.4516(3) 0.0249(12) Uani 1 1 d .
C3A C 0.1782(4) 0.3177(4) 0.1658(4) 0.0259(13) Uani 1 1 d .
C4A C 0.6046(4) 0.3880(4) -0.0145(3) 0.0226(12) Uani 1 1 d .
C5A C 0.6134(5) 0.1577(4) 0.0019(4) 0.0304(14) Uani 1 1 d .
C6A C 0.6354(5) 0.4121(4) 0.5794(4) 0.0297(14) Uani 1 1 d .
C7A C 0.6100(5) 0.6207(4) 0.4096(3) 0.0264(13) Uani 1 1 d .
C8A C 0.1045(5) 0.2004(4) -0.1264(4) 0.0265(13) Uani 1 1 d .
C1B C 0.2709(5) -0.1558(4) 0.4121(4) 0.0330(15) Uani 1 1 d .
H1B1 H 0.2508 -0.2042 0.3759 0.049 Uiso 1 1 calc R
H1B2 H 0.2141 -0.1486 0.4308 0.049 Uiso 1 1 calc R
H1B3 H 0.3139 -0.1657 0.4542 0.049 Uiso 1 1 calc R
C2B C 0.1325(5) 0.0642(5) 0.4955(4) 0.0393(17) Uani 1 1 d .
H2B1 H 0.1529 0.0811 0.5488 0.059 Uiso 1 1 calc R
H2B2 H 0.1189 0.0031 0.4885 0.059 Uiso 1 1 calc R
H2B3 H 0.0742 0.0785 0.4788 0.059 Uiso 1 1 calc R
C3B C 0.0823(5) 0.3003(5) 0.1239(5) 0.0369(16) Uani 1 1 d .
H3B1 H 0.0606 0.2429 0.1010 0.055 Uiso 1 1 calc R
H3B2 H 0.0849 0.3410 0.0844 0.055 Uiso 1 1 calc R
H3B3 H 0.0371 0.3052 0.1583 0.055 Uiso 1 1 calc R
C4B C 0.6361(5) 0.4034(5) -0.0880(4) 0.0326(15) Uani 1 1 d .
H4B1 H 0.6019 0.4379 -0.1154 0.049 Uiso 1 1 calc R
H4B2 H 0.6222 0.3495 -0.1160 0.049 Uiso 1 1 calc R
H4B3 H 0.7055 0.4334 -0.0826 0.049 Uiso 1 1 calc R
C5B C 0.6331(7) 0.1308(6) -0.0697(4) 0.050(2) Uani 1 1 d .
H5B1 H 0.6929 0.1165 -0.0625 0.076 Uiso 1 1 calc R
H5B2 H 0.6400 0.1765 -0.1047 0.076 Uiso 1 1 calc R
H5B3 H 0.5798 0.0810 -0.0903 0.076 Uiso 1 1 calc R
C6B C 0.6608(6) 0.4554(5) 0.6524(4) 0.0421(19) Uani 1 1 d .
H6B1 H 0.6302 0.4995 0.6537 0.063 Uiso 1 1 calc R
H6B2 H 0.7309 0.4812 0.6622 0.063 Uiso 1 1 calc R
H6B3 H 0.6385 0.4150 0.6910 0.063 Uiso 1 1 calc R
C7B C 0.6384(6) 0.7080(4) 0.4383(4) 0.0409(18) Uani 1 1 d .
H7B1 H 0.6780 0.7143 0.4870 0.061 Uiso 1 1 calc R
H7B2 H 0.5807 0.7232 0.4442 0.061 Uiso 1 1 calc R
H7B3 H 0.6755 0.7453 0.4028 0.061 Uiso 1 1 calc R
C8B C 0.1226(5) 0.2588(5) -0.1867(4) 0.0374(16) Uani 1 1 d .
H8B1 H 0.1601 0.3155 -0.1657 0.056 Uiso 1 1 calc R
H8B2 H 0.0611 0.2600 -0.2131 0.056 Uiso 1 1 calc R
H8B3 H 0.1587 0.2404 -0.2220 0.056 Uiso 1 1 calc R
N1S N 0.3175(6) -0.0069(5) 0.5425(5) 0.0551(19) Uani 1 1 d .
N2S N 0.9181(5) 0.1285(5) 0.4165(5) 0.0516(18) Uani 1 1 d .
N3S N 0.2332(5) 0.1284(5) -0.3181(4) 0.0428(16) Uani 1 1 d .
C11S C 0.3768(6) 0.0428(5) 0.5819(5) 0.0404(17) Uani 1 1 d .
C12S C 0.4507(6) 0.1058(5) 0.6296(5) 0.0426(17) Uani 1 1 d .
H12A H 0.4996 0.1389 0.5993 0.064 Uiso 1 1 calc R
H12B H 0.4807 0.0781 0.6685 0.064 Uiso 1 1 calc R
H12C H 0.4222 0.1433 0.6533 0.064 Uiso 1 1 calc R
C21S C 0.8536(5) 0.1499(5) 0.3964(4) 0.0337(15) Uani 1 1 d .
C22S C 0.7739(6) 0.1779(5) 0.3698(4) 0.0397(17) Uani 1 1 d .
H22A H 0.7980 0.2340 0.3494 0.060 Uiso 1 1 calc R
H22B H 0.7375 0.1809 0.4115 0.060 Uiso 1 1 calc R
H22C H 0.7319 0.1380 0.3303 0.060 Uiso 1 1 calc R
C31S C 0.2166(5) 0.0760(5) -0.2755(4) 0.0325(15) Uani 1 1 d .
C32S C 0.1980(6) 0.0091(6) -0.2233(5) 0.050(2) Uani 1 1 d .
H32A H 0.1584 -0.0441 -0.2500 0.076 Uiso 1 1 calc R
H32B H 0.1637 0.0225 -0.1838 0.076 Uiso 1 1 calc R
H32C H 0.2591 0.0034 -0.2006 0.076 Uiso 1 1 calc R
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 1 1 0.0180 -1.0001 1.0000 1.0003 -0.1402 0.0306 -0.0122
1 -1 -1 0.0180 1.0001 -1.0000 -1.0003 0.1402 -0.0306 0.0122
-5 2 -2 0.0230 -5.0000 2.0000 -2.0001 -0.3679 -0.4337 0.0575
5 -2 2 0.0230 5.0000 -2.0000 2.0001 0.3679 0.4337 -0.0575
1 -1 1 0.0342 1.0000 -1.0000 0.9999 0.0745 0.1238 0.0553
2 -5 -2 0.0338 2.0003 -4.9999 -2.0014 0.3835 -0.1072 0.2935
-5 9 -6 0.0223 -5.0001 8.9998 -5.9983 -0.4773 -0.6349 -0.6568
-6 8 7 0.0203 -6.0006 7.9998 7.0023 -0.9425 0.2913 -0.2308
6 -8 -7 0.0203 6.0006 -7.9998 -7.0023 0.9425 -0.2913 0.2308
-5 -3 0 0.0466 -4.9999 -2.9998 -0.0014 -0.2616 -0.3561 0.5493
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
N1 Cu1 P1 118.45(16) . .
N1 Cu1 Br4 114.86(17) . .
P1 Cu1 Br4 107.74(5) . .
N1 Cu1 Cu2 103.57(17) . .
P1 Cu1 Cu2 54.58(4) . .
Br4 Cu1 Cu2 141.11(4) . .
N1 Cu1 Br3 97.63(16) . .
P1 Cu1 Br3 108.43(5) . .
Br4 Cu1 Br3 108.85(4) . .
Cu2 Cu1 Br3 58.16(3) . .
N2 Cu2 P1 116.93(16) . .
N2 Cu2 Br2 104.03(16) . .
P1 Cu2 Br2 111.29(5) . .
N2 Cu2 Br3 105.45(16) . .
P1 Cu2 Br3 114.95(5) . .
Br2 Cu2 Br3 102.71(3) . .
N2 Cu2 Cu1 111.26(16) . .
P1 Cu2 Cu1 56.99(5) . .
Br2 Cu2 Cu1 144.24(4) . .
Br3 Cu2 Cu1 62.87(3) . .
N2 Cu2 Cu3 129.35(17) . .
P1 Cu2 Cu3 55.95(4) . .
Br2 Cu2 Cu3 55.36(3) . .
Br3 Cu2 Cu3 123.24(4) . .
Cu1 Cu2 Cu3 103.17(4) . .
N3 Cu3 P2 108.75(16) . .
N3 Cu3 P1 103.42(16) . .
P2 Cu3 P1 50.66(5) . .
N3 Cu3 Br2 105.22(16) . .
P2 Cu3 Br2 139.92(5) . .
P1 Cu3 Br2 101.20(5) . .
N3 Cu3 Br1 102.10(15) . .
P2 Cu3 Br1 99.29(5) . .
P1 Cu3 Br1 145.71(5) . .
Br2 Cu3 Br1 93.74(3) . .
N3 Cu3 Cu2 113.99(16) . .
P2 Cu3 Cu2 92.81(5) . .
P1 Cu3 Cu2 47.71(4) . .
Br2 Cu3 Cu2 53.51(3) . .
Br1 Cu3 Cu2 135.70(4) . .
N3 Cu3 Cu4 125.68(16) . .
P2 Cu3 Cu4 49.37(4) . .
P1 Cu3 Cu4 94.38(4) . .
Br2 Cu3 Cu4 121.10(4) . .
Br1 Cu3 Cu4 51.82(3) . .
Cu2 Cu3 Cu4 115.79(4) . .
N4 Cu4 P2 114.43(15) . .
N4 Cu4 P5 110.63(16) . .
P2 Cu4 P5 106.07(6) . .
N4 Cu4 Br1 108.45(16) . .
P2 Cu4 Br1 107.59(5) . .
P5 Cu4 Br1 109.55(5) . .
N4 Cu4 Cu5 103.69(16) . .
P2 Cu4 Cu5 58.88(4) . .
P5 Cu4 Cu5 55.58(4) . .
Br1 Cu4 Cu5 147.81(4) . .
N4 Cu4 Cu3 141.55(16) . .
P2 Cu4 Cu3 52.71(4) . .
P5 Cu4 Cu3 107.82(5) . .
Br1 Cu4 Cu3 57.11(3) . .
Cu5 Cu4 Cu3 97.67(4) . .
N5 Cu5 P5 115.26(17) . .
N5 Cu5 P2 108.66(17) . .
P5 Cu5 P2 106.34(6) . .
N5 Cu5 Br4 102.74(17) . .
P5 Cu5 Br4 115.65(5) . .
P2 Cu5 Br4 107.89(5) . .
N5 Cu5 Cu4 102.53(17) . .
P5 Cu5 Cu4 58.86(5) . .
P2 Cu5 Cu4 55.91(4) . .
Br4 Cu5 Cu4 153.54(4) . .
N6 Cu6 P4 122.59(18) . .
N6 Cu6 Br3 110.51(18) . .
P4 Cu6 Br3 117.42(6) . .
N6 Cu6 Cu7 103.65(18) . .
P4 Cu6 Cu7 55.77(5) . .
Br3 Cu6 Cu7 138.91(5) . .
N6 Cu6 Br2 98.31(18) . .
P4 Cu6 Br2 105.55(5) . .
Br3 Cu6 Br2 96.46(4) . .
Cu7 Cu6 Br2 55.74(3) . .
N7 Cu7 P4 124.98(17) . .
N7 Cu7 Br1 105.39(17) . .
P4 Cu7 Br1 107.87(5) . .
N7 Cu7 Br2 103.54(16) . .
P4 Cu7 Br2 114.10(5) . .
Br1 Cu7 Br2 97.21(4) . .
N7 Cu7 Cu6 114.92(17) . .
P4 Cu7 Cu6 53.90(4) . .
Br1 Cu7 Cu6 139.01(4) . .
Br2 Cu7 Cu6 67.15(3) . .
N8 Cu8 P3 111.74(16) . .
N8 Cu8 Br7 106.46(18) . .
P3 Cu8 Br7 113.74(5) . .
N8 Cu8 Br7 103.59(18) . 2
P3 Cu8 Br7 113.04(5) . 2
Br7 Cu8 Br7 107.56(3) . 2
N8 Cu8 Cu8 116.00(16) . 2
P3 Cu8 Cu8 132.20(6) . 2
Br7 Cu8 Cu8 54.07(3) . 2
Br7 Cu8 Cu8 53.50(3) 2 2
P6 Cu9 Br5 134.04(6) . .
P6 Cu9 Br6 121.74(6) . .
Br5 Cu9 Br6 103.64(4) . .
P6 Cu9 Cu10 172.92(6) . .
Br5 Cu9 Cu10 52.24(3) . .
Br6 Cu9 Cu10 51.59(3) . .
Br8 Cu10 Br6 126.90(5) . .
Br8 Cu10 Br5 131.57(6) . .
Br6 Cu10 Br5 101.23(4) . .
Br8 Cu10 Cu9 171.64(5) . .
Br6 Cu10 Cu9 50.99(3) . .
Br5 Cu10 Cu9 50.42(3) . .
Cu4 Br1 Cu7 96.02(4) . .
Cu4 Br1 Cu3 71.07(3) . .
Cu7 Br1 Cu3 77.88(3) . .
Cu2 Br2 Cu7 114.85(4) . .
Cu2 Br2 Cu3 71.13(3) . .
Cu7 Br2 Cu3 78.35(3) . .
Cu2 Br2 Cu6 75.00(3) . .
Cu7 Br2 Cu6 57.11(3) . .
Cu3 Br2 Cu6 102.15(3) . .
Cu6 Br3 Cu2 82.64(4) . .
Cu6 Br3 Cu1 118.68(4) . .
Cu2 Br3 Cu1 58.97(3) . .
Cu1 Br4 Cu5 94.90(4) . .
Cu9 Br5 Cu10 77.34(4) . .
Cu9 Br6 Cu10 77.43(4) . .
Cu8 Br7 Cu8 72.44(3) . 2
C1 P1 P2 100.6(2) . .
C1 P1 Cu2 125.0(2) . .
P2 P1 Cu2 127.32(7) . .
C1 P1 Cu1 121.0(2) . .
P2 P1 Cu1 112.01(7) . .
Cu2 P1 Cu1 68.43(5) . .
C1 P1 Cu3 111.1(2) . .
P2 P1 Cu3 62.36(6) . .
Cu2 P1 Cu3 76.34(5) . .
Cu1 P1 Cu3 127.32(6) . .
C2 P2 P1 100.0(2) . .
C2 P2 Cu4 123.2(2) . .
P1 P2 Cu4 131.91(7) . .
C2 P2 Cu5 129.4(2) . .
P1 P2 Cu5 104.74(7) . .
Cu4 P2 Cu5 65.21(5) . .
C2 P2 Cu3 110.5(2) . .
P1 P2 Cu3 66.98(6) . .
Cu4 P2 Cu3 77.92(5) . .
Cu5 P2 Cu3 119.64(6) . .
C2 P3 C1 104.2(3) . .
C2 P3 Cu8 123.5(2) . .
C1 P3 Cu8 132.28(19) . .
C3 P4 P5 100.5(2) . .
C3 P4 Cu6 124.4(2) . .
P5 P4 Cu6 128.31(8) . .
C3 P4 Cu7 116.3(2) . .
P5 P4 Cu7 113.88(8) . .
Cu6 P4 Cu7 70.33(5) . .
C4 P5 P4 99.8(2) . .
C4 P5 Cu5 125.3(2) . .
P4 P5 Cu5 132.11(8) . .
C4 P5 Cu4 121.5(2) . .
P4 P5 Cu4 106.31(7) . .
Cu5 P5 Cu4 65.56(5) . .
C3 P6 C4 104.4(3) . .
C3 P6 Cu9 129.6(2) . .
C4 P6 Cu9 123.9(2) . .
C11 C1 P1 118.5(4) . .
C11 C1 P3 123.4(4) . .
P1 C1 P3 117.4(3) . .
C21 C2 P3 122.9(4) . .
C21 C2 P2 119.1(4) . .
P3 C2 P2 117.8(3) . .
C31 C3 P6 124.3(4) . .
C31 C3 P4 118.4(4) . .
P6 C3 P4 117.2(3) . .
C41 C4 P6 121.5(4) . .
C41 C4 P5 120.5(4) . .
P6 C4 P5 118.0(3) . .
C16 C11 C12 119.4(5) . .
C16 C11 C1 118.9(5) . .
C12 C11 C1 121.5(5) . .
C13 C12 C11 119.2(5) . .
C13 C12 C18 119.3(5) . .
C11 C12 C18 121.5(5) . .
C14 C13 C12 122.2(5) . .
C14 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
C13 C14 C15 116.9(5) . .
C13 C14 C17 121.7(6) . .
C15 C14 C17 121.4(6) . .
C16 C15 C14 122.3(6) . .
C16 C15 H15A 118.9 . .
C14 C15 H15A 118.9 . .
C15 C16 C11 119.8(5) . .
C15 C16 C19 118.6(5) . .
C11 C16 C19 121.6(5) . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C21 C26 120.1(5) . .
C22 C21 C2 119.6(5) . .
C26 C21 C2 120.2(5) . .
C23 C22 C21 118.1(5) . .
C23 C22 C27 120.4(5) . .
C21 C22 C27 121.5(5) . .
C24 C23 C22 123.1(6) . .
C24 C23 H23A 118.5 . .
C22 C23 H23A 118.5 . .
C23 C24 C25 117.1(5) . .
C23 C24 C28 122.2(6) . .
C25 C24 C28 120.7(6) . .
C26 C25 C24 122.6(6) . .
C26 C25 H25A 118.7 . .
C24 C25 H25A 118.7 . .
C25 C26 C21 119.0(6) . .
C25 C26 C29 119.7(5) . .
C21 C26 C29 121.2(5) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C36 C31 C32 120.1(5) . .
C36 C31 C3 119.7(5) . .
C32 C31 C3 120.2(5) . .
C33 C32 C31 118.3(6) . .
C33 C32 C38 119.8(6) . .
C31 C32 C38 121.9(5) . .
C34 C33 C32 122.6(6) . .
C34 C33 H33A 118.7 . .
C32 C33 H33A 118.7 . .
C35 C34 C33 118.2(6) . .
C35 C34 C37 121.1(6) . .
C33 C34 C37 120.7(6) . .
C34 C35 C36 122.3(6) . .
C34 C35 H35A 118.8 . .
C36 C35 H35A 118.8 . .
C35 C36 C31 118.5(6) . .
C35 C36 C39 120.8(5) . .
C31 C36 C39 120.7(5) . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C32 C38 H38A 109.5 . .
C32 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C42 C41 C46 119.8(5) . .
C42 C41 C4 120.1(5) . .
C46 C41 C4 120.1(5) . .
C43 C42 C41 118.7(5) . .
C43 C42 C47 119.4(6) . .
C41 C42 C47 121.8(5) . .
C44 C43 C42 122.6(6) . .
C44 C43 H43A 118.7 . .
C42 C43 H43A 118.7 . .
C43 C44 C45 118.2(6) . .
C43 C44 C48 120.2(6) . .
C45 C44 C48 121.6(6) . .
C44 C45 C46 122.0(6) . .
C44 C45 H45A 119.0 . .
C46 C45 H45A 119.0 . .
C45 C46 C41 118.7(6) . .
C45 C46 C49 119.2(5) . .
C41 C46 C49 122.0(5) . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48A 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C44 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C1A N1 Cu1 178.3(6) . .
C2A N2 Cu2 173.6(5) . .
C3A N3 Cu3 161.2(5) . .
C4A N4 Cu4 173.0(5) . .
C5A N5 Cu5 175.5(6) . .
C6A N6 Cu6 175.6(6) . .
C7A N7 Cu7 171.6(5) . .
C8A N8 Cu8 172.8(5) . .
N1 C1A C1B 178.6(8) . .
N2 C2A C2B 178.3(7) . .
N3 C3A C3B 177.3(7) . .
N4 C4A C4B 179.4(8) . .
N5 C5A C5B 178.3(8) . .
N6 C6A C6B 179.1(8) . .
N7 C7A C7B 178.3(7) . .
N8 C8A C8B 179.7(9) . .
C1A C1B H1B1 109.5 . .
C1A C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
C1A C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
C2A C2B H2B1 109.5 . .
C2A C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C2A C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C3A C3B H3B1 109.5 . .
C3A C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C3A C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
C4A C4B H4B1 109.5 . .
C4A C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
C4A C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C5A C5B H5B1 109.5 . .
C5A C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
C5A C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
C6A C6B H6B1 109.5 . .
C6A C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C6A C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C7A C7B H7B1 109.5 . .
C7A C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C7A C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C8A C8B H8B1 109.5 . .
C8A C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C8A C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1S C11S C12S 178.8(9) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N2S C21S C22S 178.5(8) . .
C21S C22S H22A 109.5 . .
C21S C22S H22B 109.5 . .
H22A C22S H22B 109.5 . .
C21S C22S H22C 109.5 . .
H22A C22S H22C 109.5 . .
H22B C22S H22C 109.5 . .
N3S C31S C32S 178.1(9) . .
C31S C32S H32A 109.5 . .
C31S C32S H32B 109.5 . .
H32A C32S H32B 109.5 . .
C31S C32S H32C 109.5 . .
H32A C32S H32C 109.5 . .
H32B C32S H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.974(6) .
Cu1 P1 2.3093(16) .
Cu1 Br4 2.4266(11) .
Cu1 Cu2 2.5611(13) .
Cu1 Br3 2.6599(11) .
Cu2 N2 1.971(5) .
Cu2 P1 2.2443(15) .
Cu2 Br2 2.5049(11) .
Cu2 Br3 2.5392(11) .
Cu2 Cu3 2.9483(13) .
Cu3 N3 2.021(5) .
Cu3 P2 2.4198(16) .
Cu3 P1 2.5139(17) .
Cu3 Br2 2.5634(11) .
Cu3 Br1 2.6403(11) .
Cu3 Cu4 2.9743(13) .
Cu4 N4 1.987(6) .
Cu4 P2 2.3086(15) .
Cu4 P5 2.3793(16) .
Cu4 Br1 2.4718(11) .
Cu4 Cu5 2.5307(12) .
Cu5 N5 1.990(6) .
Cu5 P5 2.2930(15) .
Cu5 P2 2.3864(16) .
Cu5 Br4 2.4536(11) .
Cu6 N6 1.972(6) .
Cu6 P4 2.2298(16) .
Cu6 Br3 2.4155(11) .
Cu6 Cu7 2.5987(13) .
Cu6 Br2 2.8521(12) .
Cu7 N7 1.972(5) .
Cu7 P4 2.2817(17) .
Cu7 Br1 2.5044(11) .
Cu7 Br2 2.5580(11) .
Cu8 N8 2.011(6) .
Cu8 P3 2.1887(15) .
Cu8 Br7 2.4673(10) .
Cu8 Br7 2.4852(10) 2
Cu8 Cu8 2.9262(16) 2
Cu9 P6 2.1687(16) .
Cu9 Br5 2.3756(11) .
Cu9 Br6 2.3942(10) .
Cu9 Cu10 3.0074(13) .
Cu10 Br8 2.2912(12) .
Cu10 Br6 2.4143(13) .
Cu10 Br5 2.4368(13) .
Br7 Cu8 2.4852(10) 2
P1 C1 1.738(6) .
P1 P2 2.1125(19) .
P2 C2 1.748(6) .
P3 C2 1.726(6) .
P3 C1 1.741(6) .
P4 C3 1.750(6) .
P4 P5 2.1007(19) .
P5 C4 1.739(6) .
P6 C3 1.715(6) .
P6 C4 1.724(6) .
C1 C11 1.491(8) .
C2 C21 1.504(8) .
C3 C31 1.487(8) .
C4 C41 1.492(8) .
C11 C16 1.399(8) .
C11 C12 1.403(8) .
C12 C13 1.402(8) .
C12 C18 1.496(8) .
C13 C14 1.396(9) .
C13 H13A 0.9500 .
C14 C15 1.402(8) .
C14 C17 1.504(8) .
C15 C16 1.385(8) .
C15 H15A 0.9500 .
C16 C19 1.503(8) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 C22 1.403(8) .
C21 C26 1.416(8) .
C22 C23 1.403(8) .
C22 C27 1.500(8) .
C23 C24 1.390(9) .
C23 H23A 0.9500 .
C24 C25 1.395(9) .
C24 C28 1.493(8) .
C25 C26 1.381(8) .
C25 H25A 0.9500 .
C26 C29 1.507(9) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C36 1.410(8) .
C31 C32 1.415(9) .
C32 C33 1.392(8) .
C32 C38 1.505(9) .
C33 C34 1.383(9) .
C33 H33A 0.9500 .
C34 C35 1.382(10) .
C34 C37 1.519(9) .
C35 C36 1.395(8) .
C35 H35A 0.9500 .
C36 C39 1.502(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C41 C42 1.405(8) .
C41 C46 1.414(8) .
C42 C43 1.395(9) .
C42 C47 1.507(9) .
C43 C44 1.374(9) .
C43 H43A 0.9500 .
C44 C45 1.392(10) .
C44 C48 1.501(9) .
C45 C46 1.394(9) .
C45 H45A 0.9500 .
C46 C49 1.499(9) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
N1 C1A 1.129(8) .
N2 C2A 1.142(8) .
N3 C3A 1.113(8) .
N4 C4A 1.132(9) .
N5 C5A 1.128(9) .
N6 C6A 1.139(9) .
N7 C7A 1.127(8) .
N8 C8A 1.134(9) .
C1A C1B 1.457(9) .
C2A C2B 1.455(9) .
C3A C3B 1.465(9) .
C4A C4B 1.445(8) .
C5A C5B 1.449(9) .
C6A C6B 1.443(9) .
C7A C7B 1.457(9) .
C8A C8B 1.451(9) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
N1S C11S 1.159(11) .
N2S C21S 1.143(10) .
N3S C31S 1.151(10) .
C11S C12S 1.440(12) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C21S C22S 1.433(11) .
C22S H22A 0.9800 .
C22S H22B 0.9800 .
C22S H22C 0.9800 .
C31S C32S 1.441(11) .
C32S H32A 0.9800 .
C32S H32B 0.9800 .
C32S H32C 0.9800 .
