#------------------------------------------------------------------------------
#$Date: 2023-07-27 00:56:20 +0300 (Thu, 27 Jul 2023) $
#$Revision: 285351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131925.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_7131925
loop_
_publ_author_name
'Heinl, Sebastian'
'Peresypkina, Eugenia V.'
'Kremer, Werner'
'Scheer, Manfred'
_publ_section_title
;
 A lens-shaped supramolecule based on the bulky pentaphosphaferrocene
 [CpBIGFe(η5-P5)] and CuBr2
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03244B
_journal_year                    2023
_chemical_formula_moiety         'C342 H408 Br32 Cu32 Fe6 N6 P30, 2.4(C H2 Cl2)'
_chemical_formula_structural
'[(C55 H65 Fe P5)6 {Cu Br}32 (C H3 C N)6] * 2.4(C H2 Cl2)'
_chemical_formula_sum            'C344.4 H412.8 Br32 Cl4.8 Cu32 Fe6 N6 P30'
_chemical_formula_weight         10661.14
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   30.0348(4)
_cell_length_b                   30.0348(4)
_cell_length_c                   38.1116(9)
_cell_measurement_reflns_used    30191
_cell_measurement_temperature    123.02(10)
_cell_measurement_theta_max      72.2990
_cell_measurement_theta_min      3.5690
_cell_volume                     29774.0(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.02(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            71417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.488
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_min         3.479
_exptl_absorpt_coefficient_mu    9.061
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       prism
_exptl_crystal_F_000             15770
_exptl_crystal_size_max          0.1088
_exptl_crystal_size_mid          0.0682
_exptl_crystal_size_min          0.0680
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0492
_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)+(0.0816P)²+486.2281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10124
_reflns_number_total             11894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03244b2.cif
_cod_data_source_block           last
_cod_original_cell_volume        29774.0(11)
_cod_original_formula_sum        'C344.40 H412.80 Br32 Cl4.80 Cu32 Fe6 N6 P30'
_cod_database_code               7131925
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1C Cu 0.333333 0.666667 0.71224(15) 0.0753(13) Uani 0.5 3 d S T P . .
Cu1 Cu 0.57320(4) 0.93346(4) 0.65195(3) 0.0391(2) Uani 1 1 d . . . . .
Cu2 Cu 0.44634(4) 0.96218(4) 0.68642(3) 0.0373(2) Uani 1 1 d . . . . .
Cu3 Cu 0.30009(4) 0.86324(4) 0.60626(3) 0.0424(2) Uani 1 1 d . . . . .
Cu4 Cu 0.22562(17) 0.7167(2) 0.58169(12) 0.0268(8) Uani 0.5 1 d . . P A 1
Cu5 Cu 0.32359(13) 0.73808(12) 0.56106(10) 0.0339(7) Uani 0.3333 1 d . . P A 1
Cu4B Cu 0.2115(3) 0.7122(3) 0.57308(17) 0.0287(12) Uani 0.3333 1 d . . P A 2
Cu5B Cu 0.33975(9) 0.75388(9) 0.54379(7) 0.0325(5) Uani 0.5 1 d . . P A 2
Cu6 Cu 0.38454(8) 0.75994(7) 0.63420(5) 0.0393(4) Uani 0.5 1 d . . P A .
Br1 Br 0.59870(3) 0.97641(2) 0.70758(2) 0.03487(16) Uani 1 1 d . . . . .
Br2 Br 0.45541(2) 0.90628(2) 0.73491(2) 0.03164(16) Uani 1 1 d . . . . .
Br3 Br 0.64133(3) 0.92888(3) 0.62422(2) 0.03532(16) Uani 1 1 d . . . . .
Br4 Br 0.26052(2) 0.73862(2) 0.52238(2) 0.03344(16) Uani 1 1 d . . . . .
Br6 Br 0.38327(3) 0.76086(3) 0.70227(2) 0.04093(18) Uani 1 1 d . . . . .
Br5 Br 0.333333 0.666667 0.54487(3) 0.0365(3) Uani 1 3 d S T P . .
P1 P 0.49218(6) 0.88638(6) 0.63524(4) 0.0287(3) Uani 1 1 d . . . . .
P2 P 0.43530(6) 0.90611(6) 0.64535(4) 0.0290(3) Uani 1 1 d . . . . .
P3 P 0.36920(6) 0.85673(6) 0.61632(4) 0.0297(3) Uani 1 1 d . . . . .
P4 P 0.38546(6) 0.80708(6) 0.58701(4) 0.0289(3) Uani 1 1 d . . . . .
P5 P 0.46186(6) 0.82535(6) 0.59881(4) 0.0287(3) Uani 1 1 d . . . . .
Fe1 Fe 0.44891(3) 0.89552(3) 0.58547(2) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.5121(2) 0.9625(2) 0.56429(15) 0.0276(12) Uani 1 1 d . . . . .
C2 C 0.4689(2) 0.9704(2) 0.56918(15) 0.0261(11) Uani 1 1 d . . . . .
C3 C 0.4271(2) 0.9335(2) 0.54834(15) 0.0278(12) Uani 1 1 d . . . . .
C4 C 0.4437(2) 0.9021(2) 0.53034(15) 0.0274(12) Uani 1 1 d . . . . .
C5 C 0.4965(2) 0.9202(2) 0.54027(15) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.5647(2) 0.9949(2) 0.57839(16) 0.0306(12) Uani 1 1 d . . . . .
C7 C 0.6067(2) 1.0112(2) 0.55627(17) 0.0339(13) Uani 1 1 d . . . . .
H7A H 0.601344 1.001155 0.532314 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5736(3) 1.0124(2) 0.61336(17) 0.0361(14) Uani 1 1 d . . . . .
H8A H 0.545563 1.003199 0.628875 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6561(3) 1.0419(3) 0.5685(2) 0.0473(17) Uani 1 1 d . . . . .
H9A H 0.684225 1.051789 0.552975 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6239(3) 1.0432(3) 0.62495(18) 0.0453(17) Uani 1 1 d . . . . .
H10A H 0.629555 1.053932 0.648773 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6655(3) 1.0587(3) 0.6033(2) 0.055(2) Uani 1 1 d D . . . .
C12 C 0.718(3) 1.088(3) 0.6228(19) 0.095(9) Uiso 0.225 1 d D . P B 5
H12A H 0.745180 1.085437 0.610067 0.113 Uiso 0.225 1 calc R U P B 5
H12B H 0.715383 1.075025 0.646963 0.113 Uiso 0.225 1 calc R U P B 5
C13 C 0.731(2) 1.1481(14) 0.6235(14) 0.095(9) Uiso 0.225 1 d D . P B 5
H13A H 0.757398 1.169432 0.640888 0.113 Uiso 0.225 1 calc R U P B 5
H13B H 0.699527 1.150974 0.627145 0.113 Uiso 0.225 1 calc R U P B 5
C14 C 0.754(2) 1.161(2) 0.5786(15) 0.095(9) Uiso 0.225 1 d D . P B 5
H14A H 0.778663 1.149623 0.573468 0.113 Uiso 0.225 1 calc R U P B 5
H14B H 0.725674 1.147025 0.561223 0.113 Uiso 0.225 1 calc R U P B 5
C15 C 0.780(2) 1.2198(19) 0.5815(15) 0.095(9) Uiso 0.225 1 d D . P B 5
H15M H 0.813768 1.235601 0.570379 0.142 Uiso 0.225 1 calc R U P B 5
H15N H 0.783722 1.229759 0.606301 0.142 Uiso 0.225 1 calc R U P B 5
H15O H 0.758635 1.231670 0.569691 0.142 Uiso 0.225 1 calc R U P B 5
C12D C 0.7182(8) 1.1046(9) 0.6138(7) 0.014(5) Uiso 0.175 1 d D U P B 3
H12I H 0.715557 1.135907 0.616996 0.017 Uiso 0.175 1 calc R U P B 3
H12J H 0.744003 1.111347 0.595373 0.017 Uiso 0.175 1 calc R U P B 3
C13D C 0.735(2) 1.090(3) 0.6497(15) 0.078(15) Uiso 0.175 1 d D U P B 3
H13I H 0.717023 1.096043 0.669366 0.093 Uiso 0.175 1 calc R U P B 3
H13J H 0.723020 1.052477 0.649420 0.093 Uiso 0.175 1 calc R U P B 3
C14D C 0.791(3) 1.119(3) 0.6559(19) 0.11(2) Uiso 0.175 1 d D U P B 3
H14I H 0.801437 1.155291 0.660981 0.130 Uiso 0.175 1 calc R U P B 3
H14J H 0.808897 1.118624 0.634182 0.130 Uiso 0.175 1 calc R U P B 3
C15D C 0.810(3) 1.098(4) 0.687(2) 0.18(4) Uiso 0.175 1 d D U P B 3
H15A H 0.847011 1.119399 0.689033 0.263 Uiso 0.175 1 calc R U P B 3
H15B H 0.793026 1.099294 0.708430 0.263 Uiso 0.175 1 calc R U P B 3
H15C H 0.800498 1.062569 0.681589 0.263 Uiso 0.175 1 calc R U P B 3
C12A C 0.7214(16) 1.086(2) 0.617(3) 0.073(5) Uiso 0.275 1 d D . P B 4
H12C H 0.721221 1.080623 0.642557 0.088 Uiso 0.275 1 calc R U P B 4
H12D H 0.739999 1.070082 0.605762 0.088 Uiso 0.275 1 calc R U P B 4
C13A C 0.7493(13) 1.1428(11) 0.6091(12) 0.073(5) Uiso 0.275 1 d D . P B 4
H13C H 0.748992 1.147970 0.583446 0.088 Uiso 0.275 1 calc R U P B 4
H13D H 0.785604 1.158145 0.616603 0.088 Uiso 0.275 1 calc R U P B 4
C14A C 0.7240(15) 1.1709(12) 0.6283(10) 0.073(5) Uiso 0.275 1 d D . P B 4
H14C H 0.686228 1.151363 0.625361 0.088 Uiso 0.275 1 calc R U P B 4
H14D H 0.732104 1.174170 0.653659 0.088 Uiso 0.275 1 calc R U P B 4
C15A C 0.7468(15) 1.2244(11) 0.6112(10) 0.073(5) Uiso 0.275 1 d D . P B 4
H15D H 0.734356 1.244563 0.623628 0.110 Uiso 0.275 1 calc R U P B 4
H15E H 0.736189 1.220512 0.586554 0.110 Uiso 0.275 1 calc R U P B 4
H15F H 0.784430 1.242026 0.612535 0.110 Uiso 0.275 1 calc R U P B 4
C12B C 0.7222(16) 1.085(5) 0.615(3) 0.088(8) Uiso 0.225 1 d D . P B -1
H12E H 0.744082 1.116063 0.601304 0.106 Uiso 0.225 1 calc R U P B -1
H12F H 0.735882 1.061168 0.613848 0.106 Uiso 0.225 1 calc R U P B -1
C13B C 0.7190(17) 1.1007(19) 0.6579(11) 0.088(8) Uiso 0.225 1 d D . P B -1
H13E H 0.705618 1.124849 0.658716 0.106 Uiso 0.225 1 calc R U P B -1
H13F H 0.694749 1.069290 0.670996 0.106 Uiso 0.225 1 calc R U P B -1
C14B C 0.7668(19) 1.1231(16) 0.6739(14) 0.088(8) Uiso 0.225 1 d D . P B -1
H14E H 0.781743 1.100920 0.669122 0.106 Uiso 0.225 1 calc R U P B -1
H14F H 0.761152 1.122195 0.699574 0.106 Uiso 0.225 1 calc R U P B -1
C15B C 0.8074(16) 1.1785(15) 0.6642(14) 0.088(8) Uiso 0.225 1 d D . P B -1
H15G H 0.838919 1.188739 0.677625 0.132 Uiso 0.225 1 calc R U P B -1
H15H H 0.815014 1.180314 0.639033 0.132 Uiso 0.225 1 calc R U P B -1
H15I H 0.794309 1.201707 0.669654 0.132 Uiso 0.225 1 calc R U P B -1
C12C C 0.7205(18) 1.082(3) 0.618(3) 0.070(14) Uiso 0.1 1 d D . P B 2
H12G H 0.720104 1.088430 0.643553 0.084 Uiso 0.1 1 calc R U P B 2
H12H H 0.732454 1.056723 0.615214 0.084 Uiso 0.1 1 calc R U P B 2
C13C C 0.7582(12) 1.132(2) 0.600(2) 0.070(14) Uiso 0.1 1 d D . P B 2
H13G H 0.750044 1.129093 0.574174 0.084 Uiso 0.1 1 calc R U P B 2
H13H H 0.793630 1.138443 0.602175 0.084 Uiso 0.1 1 calc R U P B 2
C14C C 0.755(3) 1.179(3) 0.615(3) 0.070(14) Uiso 0.1 1 d D . P B 2
H14G H 0.727110 1.166135 0.631910 0.084 Uiso 0.1 1 calc R U P B 2
H14H H 0.748079 1.196140 0.595493 0.084 Uiso 0.1 1 calc R U P B 2
C15C C 0.807(3) 1.217(3) 0.633(2) 0.070(14) Uiso 0.1 1 d D . P B 2
H15J H 0.804275 1.246073 0.642104 0.105 Uiso 0.1 1 calc R U P B 2
H15K H 0.813936 1.199776 0.651914 0.105 Uiso 0.1 1 calc R U P B 2
H15L H 0.834879 1.229743 0.615542 0.105 Uiso 0.1 1 calc R U P B 2
C16 C 0.4700(2) 1.0136(2) 0.58950(15) 0.0289(12) Uani 1 1 d . . . . .
C17 C 0.5123(3) 1.0634(2) 0.58643(17) 0.0350(14) Uani 1 1 d . . . . .
H17A H 0.540851 1.069072 0.572450 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4287(3) 1.0068(2) 0.60978(16) 0.0345(13) Uani 1 1 d . . . . .
H18A H 0.399590 0.973379 0.612218 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5131(3) 1.1042(3) 0.6034(2) 0.0445(17) Uani 1 1 d . . . . .
H19A H 0.542400 1.137531 0.601159 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4295(3) 1.0482(3) 0.62659(17) 0.0413(16) Uani 1 1 d . . . . .
H20A H 0.400838 1.042825 0.640307 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4719(3) 1.0977(3) 0.6236(2) 0.0482(18) Uani 1 1 d . . . . .
C22 C 0.4653(13) 1.1363(11) 0.6473(6) 0.029(6) Uiso 0.3 1 d D U P C 1
H22A H 0.493088 1.171429 0.641426 0.034 Uiso 0.3 1 calc R U P C 1
H22B H 0.432332 1.134150 0.641119 0.034 Uiso 0.3 1 calc R U P C 1
C23 C 0.4660(11) 1.1294(11) 0.6875(6) 0.040(6) Uiso 0.3 1 d D U P C 1
H23A H 0.500413 1.136416 0.695162 0.048 Uiso 0.3 1 calc R U P C 1
H23B H 0.440403 1.093731 0.694203 0.048 Uiso 0.3 1 calc R U P C 1
C24 C 0.4524(14) 1.1686(13) 0.7052(6) 0.061(7) Uiso 0.3 1 d D U P C 1
H24A H 0.481141 1.204114 0.701633 0.073 Uiso 0.3 1 calc R U P C 1
H24B H 0.421318 1.165679 0.694028 0.073 Uiso 0.3 1 calc R U P C 1
C25 C 0.443(2) 1.157(2) 0.7454(7) 0.106(15) Uiso 0.3 1 d D U P C 1
H25A H 0.431108 1.179489 0.755662 0.159 Uiso 0.3 1 calc R U P C 1
H25B H 0.474689 1.163694 0.756752 0.159 Uiso 0.3 1 calc R U P C 1
H25C H 0.416286 1.121100 0.748812 0.159 Uiso 0.3 1 calc R U P C 1
C22A C 0.4850(12) 1.1463(10) 0.6444(7) 0.021(6) Uiso 0.25 1 d D U P C 2
H22C H 0.506000 1.176007 0.628922 0.026 Uiso 0.25 1 calc R U P C 2
H22D H 0.452280 1.145898 0.648676 0.026 Uiso 0.25 1 calc R U P C 2
C23A C 0.5127(17) 1.1568(16) 0.6791(10) 0.071(10) Uiso 0.25 1 d D U P C 2
H23C H 0.494100 1.125372 0.693620 0.086 Uiso 0.25 1 calc R U P C 2
H23D H 0.547279 1.161735 0.674454 0.086 Uiso 0.25 1 calc R U P C 2
C24A C 0.5194(19) 1.2008(19) 0.7007(11) 0.093(13) Uiso 0.25 1 d D U P C 2
H24C H 0.486291 1.191455 0.712169 0.112 Uiso 0.25 1 calc R U P C 2
H24D H 0.528423 1.230440 0.685092 0.112 Uiso 0.25 1 calc R U P C 2
C25A C 0.562(2) 1.217(2) 0.7295(13) 0.114(18) Uiso 0.25 1 d D U P C 2
H25D H 0.564068 1.246497 0.742691 0.172 Uiso 0.25 1 calc R U P C 2
H25E H 0.552609 1.188534 0.745442 0.172 Uiso 0.25 1 calc R U P C 2
H25F H 0.594786 1.227561 0.718335 0.172 Uiso 0.25 1 calc R U P C 2
C22B C 0.4703(17) 1.1449(14) 0.6376(8) 0.036(8) Uiso 0.275 1 d D U P C 3
H22E H 0.442316 1.147904 0.626191 0.043 Uiso 0.275 1 calc R U P C 3
H22F H 0.503324 1.176731 0.633124 0.043 Uiso 0.275 1 calc R U P C 3
C23B C 0.460(2) 1.136(2) 0.6778(9) 0.091(14) Uiso 0.275 1 d D U P C 3
H23E H 0.422810 1.113357 0.681195 0.110 Uiso 0.275 1 calc R U P C 3
H23F H 0.476653 1.115772 0.685789 0.110 Uiso 0.275 1 calc R U P C 3
C24B C 0.478(2) 1.180(2) 0.7012(10) 0.103(14) Uiso 0.275 1 d D U P C 3
H24E H 0.459796 1.198737 0.694235 0.123 Uiso 0.275 1 calc R U P C 3
H24F H 0.514863 1.203258 0.696990 0.123 Uiso 0.275 1 calc R U P C 3
C25B C 0.470(3) 1.169(3) 0.7412(10) 0.15(2) Uiso 0.275 1 d D U P C 3
H25G H 0.482782 1.201797 0.753900 0.229 Uiso 0.275 1 calc R U P C 3
H25H H 0.432894 1.147261 0.746149 0.229 Uiso 0.275 1 calc R U P C 3
H25I H 0.488185 1.151801 0.748915 0.229 Uiso 0.275 1 calc R U P C 3
C22C C 0.462(5) 1.139(5) 0.638(2) 0.121(17) Uiso 0.175 1 d D . P C 4
H22G H 0.425391 1.124354 0.642836 0.145 Uiso 0.175 1 calc R U P C 4
H22H H 0.473305 1.166933 0.620715 0.145 Uiso 0.175 1 calc R U P C 4
C23C C 0.494(3) 1.160(3) 0.6722(19) 0.121(17) Uiso 0.175 1 d D . P C 4
H23G H 0.529691 1.169256 0.667708 0.145 Uiso 0.175 1 calc R U P C 4
H23H H 0.493299 1.191452 0.679100 0.145 Uiso 0.175 1 calc R U P C 4
C24C C 0.473(3) 1.122(3) 0.7027(19) 0.121(17) Uiso 0.175 1 d D . P C 4
H24G H 0.499338 1.133889 0.721376 0.145 Uiso 0.175 1 calc R U P C 4
H24H H 0.467547 1.088078 0.694385 0.145 Uiso 0.175 1 calc R U P C 4
C25C C 0.422(3) 1.113(3) 0.719(2) 0.121(17) Uiso 0.175 1 d D . P C 4
H25J H 0.411995 1.088197 0.738173 0.181 Uiso 0.175 1 calc R U P C 4
H25K H 0.427144 1.145783 0.728024 0.181 Uiso 0.175 1 calc R U P C 4
H25L H 0.395280 1.099866 0.700971 0.181 Uiso 0.175 1 calc R U P C 4
C26 C 0.3763(2) 0.9304(2) 0.54304(15) 0.0283(12) Uani 1 1 d . . . . .
C27 C 0.3307(2) 0.8832(2) 0.54024(15) 0.0319(13) Uani 1 1 d . . . . .
H27A H 0.330965 0.852190 0.544365 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3747(3) 0.9750(2) 0.53699(16) 0.0329(13) Uani 1 1 d . . . . .
H28A H 0.405352 1.007430 0.538490 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2850(3) 0.8814(3) 0.53151(17) 0.0379(14) Uani 1 1 d . . . . .
H29A H 0.254530 0.848925 0.529169 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3284(3) 0.9726(3) 0.52873(18) 0.0419(16) Uani 1 1 d . . . . .
H30A H 0.328049 1.003678 0.524774 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2828(3) 0.9261(3) 0.5261(2) 0.0472(17) Uani 1 1 d D . . . .
C32 C 0.2322(8) 0.9216(9) 0.5141(5) 0.019(4) Uiso 0.3 1 d D U P D 1
H32A H 0.225096 0.909164 0.489570 0.023 Uiso 0.3 1 calc R U P D 1
H32B H 0.234945 0.955779 0.514956 0.023 Uiso 0.3 1 calc R U P D 1
C33 C 0.1838(9) 0.8805(11) 0.5400(8) 0.053(7) Uiso 0.3 1 d D U P D 1
H33A H 0.184049 0.847917 0.542992 0.064 Uiso 0.3 1 calc R U P D 1
H33B H 0.185720 0.895768 0.563399 0.064 Uiso 0.3 1 calc R U P D 1
C34 C 0.1334(15) 0.871(2) 0.5190(18) 0.14(2) Uiso 0.3 1 d D U P D 1
H34A H 0.131579 0.858070 0.494943 0.172 Uiso 0.3 1 calc R U P D 1
H34B H 0.129862 0.902427 0.518276 0.172 Uiso 0.3 1 calc R U P D 1
C35 C 0.0853(12) 0.8197(14) 0.5506(10) 0.073(9) Uiso 0.3 1 d D U P D 1
H35A H 0.050142 0.808306 0.542744 0.110 Uiso 0.3 1 calc R U P D 1
H35B H 0.090220 0.834142 0.574274 0.110 Uiso 0.3 1 calc R U P D 1
H35C H 0.091066 0.790339 0.550862 0.110 Uiso 0.3 1 calc R U P D 1
C32A C 0.2314(11) 0.9226(15) 0.5216(9) 0.078(4) Uiso 0.45 1 d D . P D 2
H32C H 0.239295 0.958658 0.519321 0.093 Uiso 0.45 1 calc R U P D 2
H32D H 0.219276 0.906898 0.498167 0.093 Uiso 0.45 1 calc R U P D 2
C33A C 0.1919(8) 0.9013(11) 0.5409(7) 0.078(4) Uiso 0.45 1 d D . P D 2
H33C H 0.200150 0.922715 0.562300 0.093 Uiso 0.45 1 calc R U P D 2
H33D H 0.188147 0.868015 0.548426 0.093 Uiso 0.45 1 calc R U P D 2
C34A C 0.1382(8) 0.8898(10) 0.5289(7) 0.078(4) Uiso 0.45 1 d D . P D 2
H34C H 0.135603 0.883701 0.503292 0.093 Uiso 0.45 1 calc R U P D 2
H34D H 0.135658 0.921077 0.533013 0.093 Uiso 0.45 1 calc R U P D 2
C35A C 0.0911(8) 0.8438(9) 0.5465(7) 0.078(4) Uiso 0.45 1 d D . P D 2
H35D H 0.065123 0.824131 0.528618 0.117 Uiso 0.45 1 calc R U P D 2
H35E H 0.076367 0.856680 0.564031 0.117 Uiso 0.45 1 calc R U P D 2
H35F H 0.101929 0.821613 0.557950 0.117 Uiso 0.45 1 calc R U P D 2
C32B C 0.2381(19) 0.9236(19) 0.504(2) 0.083(9) Uiso 0.125 1 d D . P D 3
H32E H 0.234532 0.904986 0.482303 0.100 Uiso 0.125 1 calc R U P D 3
H32F H 0.205672 0.904169 0.517822 0.100 Uiso 0.125 1 calc R U P D 3
C33B C 0.247(3) 0.977(3) 0.4960(13) 0.083(9) Uiso 0.125 1 d D . P D 3
H33E H 0.213972 0.977101 0.499029 0.100 Uiso 0.125 1 calc R U P D 3
H33F H 0.271641 1.002171 0.513185 0.100 Uiso 0.125 1 calc R U P D 3
C34B C 0.267(2) 0.996(3) 0.4589(16) 0.083(9) Uiso 0.125 1 d D . P D 3
H34E H 0.292517 0.985575 0.452804 0.100 Uiso 0.125 1 calc R U P D 3
H34F H 0.285100 1.034264 0.458515 0.100 Uiso 0.125 1 calc R U P D 3
C35B C 0.224(3) 0.975(4) 0.4313(15) 0.083(9) Uiso 0.125 1 d D . P D 3
H35G H 0.238722 0.987913 0.408052 0.125 Uiso 0.125 1 calc R U P D 3
H35H H 0.206551 0.937248 0.431257 0.125 Uiso 0.125 1 calc R U P D 3
H35I H 0.199135 0.985935 0.436967 0.125 Uiso 0.125 1 calc R U P D 3
C32C C 0.242(2) 0.943(3) 0.534(2) 0.083(9) Uiso 0.125 1 d D . P D 4
H32G H 0.237969 0.952816 0.509992 0.100 Uiso 0.125 1 calc R U P D 4
H32H H 0.211483 0.908351 0.537327 0.100 Uiso 0.125 1 calc R U P D 4
C33C C 0.227(3) 0.976(3) 0.5560(18) 0.083(9) Uiso 0.125 1 d D . P D 4
H33G H 0.216870 0.960817 0.579768 0.100 Uiso 0.125 1 calc R U P D 4
H33H H 0.257187 1.010825 0.558455 0.100 Uiso 0.125 1 calc R U P D 4
C34C C 0.182(2) 0.980(3) 0.539(2) 0.083(9) Uiso 0.125 1 d D . P D 4
H34G H 0.150451 0.945754 0.540991 0.100 Uiso 0.125 1 calc R U P D 4
H34H H 0.189745 0.988137 0.514070 0.100 Uiso 0.125 1 calc R U P D 4
C35C C 0.174(3) 1.021(3) 0.557(3) 0.083(9) Uiso 0.125 1 d D . P D 4
H35J H 0.145240 1.022032 0.546043 0.125 Uiso 0.125 1 calc R U P D 4
H35K H 0.165911 1.012059 0.582209 0.125 Uiso 0.125 1 calc R U P D 4
H35L H 0.205186 1.054420 0.555302 0.125 Uiso 0.125 1 calc R U P D 4
C36 C 0.4140(2) 0.8621(2) 0.50383(15) 0.0287(12) Uani 1 1 d . . . . .
C37 C 0.3868(3) 0.8714(3) 0.47823(16) 0.0352(14) Uani 1 1 d . . . . .
H37A H 0.388674 0.903893 0.476933 0.042 Uiso 1 1 calc R U . E 1
C38 C 0.4139(2) 0.8151(2) 0.50284(16) 0.0324(13) Uani 1 1 d . . . . .
H38A H 0.434092 0.809088 0.519276 0.039 Uiso 1 1 calc R U . F 1
C39 C 0.3563(6) 0.8321(6) 0.4541(3) 0.029(3) Uani 0.65 1 d . . P G 1
H39A H 0.336232 0.837788 0.437361 0.035 Uiso 0.65 1 calc R U P G 1
C40 C 0.3841(8) 0.7765(7) 0.4776(5) 0.031(4) Uani 0.65 1 d . . P G 1
H40A H 0.384397 0.745048 0.477211 0.037 Uiso 0.65 1 calc R U P G 1
C41 C 0.3553(6) 0.7851(5) 0.4543(4) 0.037(3) Uani 0.65 1 d D . P . .
C42 C 0.3266(12) 0.7494(10) 0.4248(6) 0.044(6) Uani 0.475 1 d D U P G 1
H42G H 0.289932 0.738989 0.427885 0.053 Uiso 0.475 1 calc R U P G 1
H42H H 0.329191 0.718132 0.428291 0.053 Uiso 0.475 1 calc R U P G 1
C43 C 0.3400(8) 0.7653(10) 0.3860(6) 0.064(7) Uani 0.475 1 d D . P G 1
H43G H 0.338924 0.797235 0.381815 0.077 Uiso 0.475 1 calc R U P G 1
H43H H 0.375630 0.772914 0.381491 0.077 Uiso 0.475 1 calc R U P G 1
C44 C 0.3048(10) 0.7252(8) 0.3603(5) 0.068(6) Uani 0.475 1 d D . P G 1
H44G H 0.268866 0.715231 0.366230 0.082 Uiso 0.475 1 calc R U P G 1
H44H H 0.308229 0.694295 0.363091 0.082 Uiso 0.475 1 calc R U P G 1
C45 C 0.3153(10) 0.7434(10) 0.3182(7) 0.075(7) Uiso 0.475 1 d D . P G 1
H45J H 0.290741 0.715080 0.303375 0.112 Uiso 0.475 1 calc R U P G 1
H45K H 0.310966 0.773335 0.314918 0.112 Uiso 0.475 1 calc R U P G 1
H45L H 0.350407 0.752357 0.311773 0.112 Uiso 0.475 1 calc R U P G 1
C42A C 0.329(3) 0.7409(13) 0.4276(9) 0.024(11) Uiso 0.175 1 d D U P G 2
H42C H 0.303280 0.709130 0.439890 0.029 Uiso 0.175 1 calc R U P G 2
H42D H 0.354331 0.734267 0.416311 0.029 Uiso 0.175 1 calc R U P G 2
C43A C 0.2979(16) 0.7565(17) 0.3965(12) 0.054(9) Uiso 0.175 1 d D U P G 2
H43C H 0.272966 0.725646 0.383224 0.065 Uiso 0.175 1 calc R U P G 2
H43D H 0.279661 0.772850 0.407172 0.065 Uiso 0.175 1 calc R U P G 2
C44A C 0.3417(18) 0.7944(19) 0.3726(12) 0.062(12) Uiso 0.175 1 d D U P G 2
H44C H 0.362050 0.827844 0.384590 0.075 Uiso 0.175 1 calc R U P G 2
H44D H 0.327431 0.800038 0.350699 0.075 Uiso 0.175 1 calc R U P G 2
C45A C 0.378(2) 0.770(3) 0.3635(18) 0.088(18) Uiso 0.175 1 d D U P G 2
H45D H 0.406046 0.794058 0.348195 0.133 Uiso 0.175 1 calc R U P G 2
H45E H 0.391951 0.765055 0.385226 0.133 Uiso 0.175 1 calc R U P G 2
H45F H 0.357449 0.737344 0.351451 0.133 Uiso 0.175 1 calc R U P G 2
C39B C 0.3683(13) 0.8436(13) 0.4482(10) 0.047(10) Uiso 0.35 1 d . . P G 3
H39B H 0.347096 0.851195 0.431664 0.056 Uiso 0.35 1 calc R U P G 3
C40B C 0.3941(15) 0.7874(14) 0.4760(12) 0.036(11) Uiso 0.35 1 d . . P G 3
H40B H 0.400396 0.757835 0.473622 0.044 Uiso 0.35 1 calc R U P G 3
C41B C 0.3666(13) 0.7942(13) 0.4466(9) 0.045(10) Uiso 0.35 1 d D . P G 3
C42C C 0.354(3) 0.771(4) 0.412(3) 0.070(13) Uiso 0.1 1 d D . P G 3
H42A H 0.376690 0.758450 0.402170 0.084 Uiso 0.1 1 d . U P H 3
H42B H 0.348560 0.789490 0.392340 0.084 Uiso 0.1 1 d . U P I 3
C43C C 0.296(2) 0.720(3) 0.411(3) 0.070(13) Uiso 0.1 1 d D . P G 3
H43A H 0.309910 0.710410 0.427660 0.084 Uiso 0.1 1 d . U P J 3
H43B H 0.322050 0.757090 0.452410 0.084 Uiso 0.1 1 d . U P K 3
C44C C 0.258(3) 0.739(3) 0.419(2) 0.070(13) Uiso 0.1 1 d D . P G 3
H44A H 0.274747 0.776334 0.415563 0.084 Uiso 0.1 1 calc R U P G 3
H44B H 0.248313 0.732112 0.444530 0.084 Uiso 0.1 1 calc R U P G 3
C45C C 0.208(3) 0.712(4) 0.397(2) 0.070(13) Uiso 0.1 1 d D . P G 3
H45A H 0.185633 0.725378 0.403837 0.105 Uiso 0.1 1 calc R U P G 3
H45B H 0.217322 0.719254 0.372282 0.105 Uiso 0.1 1 calc R U P G 3
H45C H 0.190876 0.675011 0.401262 0.105 Uiso 0.1 1 calc R U P G 3
C42B C 0.305(2) 0.738(3) 0.4249(13) 0.078(8) Uiso 0.25 1 d D . P G 4
H42E H 0.276734 0.744981 0.420484 0.093 Uiso 0.25 1 calc R U P G 4
H42F H 0.291783 0.701856 0.432094 0.093 Uiso 0.25 1 calc R U P G 4
C43B C 0.354(3) 0.760(3) 0.3886(15) 0.078(8) Uiso 0.25 1 d D . P G 4
H43E H 0.360692 0.792659 0.377923 0.093 Uiso 0.25 1 calc R U P G 4
H43F H 0.386376 0.761732 0.395861 0.093 Uiso 0.25 1 calc R U P G 4
C44B C 0.320(2) 0.7120(19) 0.3649(11) 0.078(8) Uiso 0.25 1 d D . P G 4
H44E H 0.282681 0.697675 0.370032 0.093 Uiso 0.25 1 calc R U P G 4
H44F H 0.328694 0.684769 0.368080 0.093 Uiso 0.25 1 calc R U P G 4
C45B C 0.335(2) 0.738(2) 0.3223(13) 0.078(8) Uiso 0.25 1 d D . P G 4
H45G H 0.314949 0.710343 0.305210 0.116 Uiso 0.25 1 calc R U P G 4
H45H H 0.325825 0.764781 0.319940 0.116 Uiso 0.25 1 calc R U P G 4
H45I H 0.371481 0.751976 0.318002 0.116 Uiso 0.25 1 calc R U P G 4
C46 C 0.5295(2) 0.9020(2) 0.52457(15) 0.0299(12) Uani 1 1 d . . . . .
C47 C 0.5635(2) 0.8937(2) 0.54399(17) 0.0341(13) Uani 1 1 d . . . . .
H47A H 0.565023 0.897851 0.568753 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5277(3) 0.8948(3) 0.48815(17) 0.0377(14) Uani 1 1 d . . . . .
H48A H 0.505406 0.901529 0.474287 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5956(3) 0.8791(3) 0.5273(2) 0.0434(16) Uani 1 1 d . . . . .
H49A H 0.620256 0.875545 0.540859 0.052 Uiso 1 1 calc R U . . .
C50 C 0.5576(3) 0.8781(3) 0.47239(19) 0.0498(19) Uani 1 1 d . . . . .
H50A H 0.554486 0.872209 0.447794 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5924(4) 0.8694(3) 0.4910(2) 0.056(2) Uani 1 1 d . . . . .
C52 C 0.6213(7) 0.8463(8) 0.4739(5) 0.031(5) Uiso 0.4 1 d D . P L 1
H52A H 0.599032 0.820641 0.456281 0.037 Uiso 0.4 1 calc R U P L 1
H52B H 0.630415 0.828353 0.491891 0.037 Uiso 0.4 1 calc R U P L 1
C53 C 0.6706(7) 0.8877(7) 0.4561(5) 0.044(4) Uiso 0.4 1 d D . P L 1
H53A H 0.693267 0.873404 0.450821 0.053 Uiso 0.4 1 calc R U P L 1
H53B H 0.689171 0.917160 0.472191 0.053 Uiso 0.4 1 calc R U P L 1
C54 C 0.6579(9) 0.9063(10) 0.4216(6) 0.059(6) Uiso 0.4 1 d D . P L 1
H54A H 0.634416 0.919974 0.425955 0.071 Uiso 0.4 1 calc R U P L 1
H54B H 0.642179 0.878330 0.404081 0.071 Uiso 0.4 1 calc R U P L 1
C55 C 0.7167(13) 0.9535(13) 0.4085(9) 0.100(10) Uiso 0.4 1 d D . P L 1
H55A H 0.713384 0.968401 0.386448 0.151 Uiso 0.4 1 calc R U P L 1
H55B H 0.731516 0.980239 0.426514 0.151 Uiso 0.4 1 calc R U P L 1
H55C H 0.739213 0.938950 0.404827 0.151 Uiso 0.4 1 calc R U P L 1
C52B C 0.614(2) 0.844(2) 0.4678(16) 0.080(8) Uiso 0.225 1 d D . P L 2
H52E H 0.644858 0.847076 0.480438 0.095 Uiso 0.225 1 calc R U P L 2
H52F H 0.588623 0.806401 0.467993 0.095 Uiso 0.225 1 calc R U P L 2
C53B C 0.6287(19) 0.8548(18) 0.4353(12) 0.080(8) Uiso 0.225 1 d D . P L 2
H53E H 0.597896 0.845450 0.420746 0.095 Uiso 0.225 1 calc R U P L 2
H53F H 0.643566 0.833664 0.427277 0.095 Uiso 0.225 1 calc R U P L 2
C54B C 0.673(2) 0.919(2) 0.4283(16) 0.080(8) Uiso 0.225 1 d D . P L 2
H54E H 0.658166 0.940745 0.434538 0.095 Uiso 0.225 1 calc R U P L 2
H54F H 0.703948 0.929484 0.443152 0.095 Uiso 0.225 1 calc R U P L 2
C55B C 0.6874(19) 0.9258(19) 0.3923(12) 0.080(8) Uiso 0.225 1 d D . P L 2
H55G H 0.712654 0.962000 0.387924 0.119 Uiso 0.225 1 calc R U P L 2
H55H H 0.702512 0.904411 0.386398 0.119 Uiso 0.225 1 calc R U P L 2
H55I H 0.656881 0.915635 0.377812 0.119 Uiso 0.225 1 calc R U P L 2
C52A C 0.645(3) 0.867(5) 0.481(2) 0.101(11) Uiso 0.2 1 d D . P L 3
H52C H 0.660862 0.865072 0.502672 0.121 Uiso 0.2 1 calc R U P L 3
H52D H 0.633842 0.834948 0.467555 0.121 Uiso 0.2 1 calc R U P L 3
C53A C 0.686(3) 0.911(3) 0.4590(15) 0.101(11) Uiso 0.2 1 d D . P L 3
H53C H 0.709593 0.938456 0.475273 0.121 Uiso 0.2 1 calc R U P L 3
H53D H 0.669661 0.925292 0.443965 0.121 Uiso 0.2 1 calc R U P L 3
C54A C 0.719(3) 0.897(3) 0.4354(13) 0.101(11) Uiso 0.2 1 d D . P L 3
H54C H 0.705364 0.859577 0.436389 0.121 Uiso 0.2 1 calc R U P L 3
H54D H 0.754744 0.914191 0.444654 0.121 Uiso 0.2 1 calc R U P L 3
C55A C 0.721(3) 0.913(3) 0.3963(12) 0.101(11) Uiso 0.2 1 d D . P L 3
H55D H 0.746812 0.909172 0.383604 0.152 Uiso 0.2 1 calc R U P L 3
H55E H 0.729497 0.949452 0.395277 0.152 Uiso 0.2 1 calc R U P L 3
H55F H 0.687044 0.891699 0.385523 0.152 Uiso 0.2 1 calc R U P L 3
C52C C 0.634(4) 0.865(5) 0.475(2) 0.085(10) Uiso 0.175 1 d D . P L 4
H52G H 0.620642 0.827594 0.471043 0.102 Uiso 0.175 1 calc R U P L 4
H52H H 0.661487 0.875948 0.493020 0.102 Uiso 0.175 1 calc R U P L 4
C53C C 0.658(2) 0.894(3) 0.441(2) 0.085(10) Uiso 0.175 1 d D . P L 4
H53G H 0.630316 0.890527 0.425239 0.102 Uiso 0.175 1 calc R U P L 4
H53H H 0.679976 0.930854 0.446376 0.102 Uiso 0.175 1 calc R U P L 4
C54C C 0.689(3) 0.880(3) 0.4205(18) 0.085(10) Uiso 0.175 1 d D . P L 4
H54G H 0.674969 0.868800 0.396594 0.102 Uiso 0.175 1 calc R U P L 4
H54H H 0.691298 0.851154 0.431961 0.102 Uiso 0.175 1 calc R U P L 4
C55C C 0.753(2) 0.939(3) 0.4192(18) 0.085(10) Uiso 0.175 1 d D . P L 4
H55J H 0.776678 0.932289 0.405737 0.127 Uiso 0.175 1 calc R U P L 4
H55K H 0.749454 0.966366 0.408098 0.127 Uiso 0.175 1 calc R U P L 4
H55L H 0.765666 0.948847 0.443212 0.127 Uiso 0.175 1 calc R U P L 4
N1 N 0.5120(2) 1.0288(2) 0.69017(16) 0.0435(13) Uani 1 1 d . . . . .
C1N C 0.5483(4) 1.0644(3) 0.6942(3) 0.064(2) Uani 1 1 d . . . . .
C2N C 0.6004(9) 1.1100(9) 0.7081(7) 0.076(6) Uiso 0.5 1 d . . P M 1
H2NA H 0.613101 1.097773 0.727410 0.114 Uiso 0.5 1 calc R U P M 1
H2NB H 0.594838 1.137656 0.716648 0.114 Uiso 0.5 1 calc R U P M 1
H2NC H 0.625699 1.123016 0.689117 0.114 Uiso 0.5 1 calc R U P M 1
C3N C 0.5946(9) 1.1145(9) 0.6926(7) 0.077(6) Uiso 0.5 1 d . . P M 2
H3NA H 0.598966 1.128389 0.668837 0.115 Uiso 0.5 1 calc R U P M 2
H3NB H 0.624373 1.110970 0.698822 0.115 Uiso 0.5 1 calc R U P M 2
H3NC H 0.591730 1.137833 0.709246 0.115 Uiso 0.5 1 calc R U P M 2
C1S C 0.705(2) 1.2685(11) 0.7674(16) 0.025 Uiso 0.09 1 d D U P N 5
H1SA H 0.677263 1.266548 0.782785 0.030 Uiso 0.09 1 calc R U P N 5
H1SB H 0.690160 1.263512 0.743539 0.030 Uiso 0.09 1 calc R U P N 5
Cl11 Cl 0.7493(13) 1.3428(10) 0.7664(7) 0.054(5) Uiso 0.09 1 d D . P N 5
Cl12 Cl 0.6941(10) 1.2015(9) 0.7751(8) 0.055(6) Uiso 0.09 1 d D . P N 5
C3S C 0.6827(13) 1.2652(11) 0.7534(9) 0.017(7) Uiso 0.135 1 d D . P O 1
H3SA H 0.690220 1.243590 0.767830 0.020 Uiso 0.135 1 d . U P P 1
H3SB H 0.695660 1.265740 0.730540 0.020 Uiso 0.135 1 d . U P Q 1
Cl31 Cl 0.7256(12) 1.3345(9) 0.7715(7) 0.099(8) Uiso 0.135 1 d D . P O 1
Cl32 Cl 0.6037(16) 1.2347(14) 0.7471(11) 0.067(9) Uiso 0.075 1 d . . P O 1
Cl33 Cl 0.605(2) 1.233(2) 0.7638(15) 0.070(14) Uiso 0.06 1 d . . P O 1
C2S C 0.717(3) 1.226(3) 0.7214(10) 0.04(2) Uiso 0.075 1 d D . P R 3
H2SA H 0.702221 1.249352 0.722371 0.049 Uiso 0.075 1 calc R U P R 3
H2SB H 0.754536 1.249649 0.724360 0.049 Uiso 0.075 1 calc R U P R 3
Cl21 Cl 0.6984(17) 1.1942(19) 0.7643(11) 0.081(7) Uiso 0.075 1 d D . P R 3
Cl22 Cl 0.7121(15) 1.2108(14) 0.6753(9) 0.081(7) Uiso 0.075 1 d D . P R 3
C4S C 0.623(3) 1.247(3) 0.7208(16) 0.06(2) Uiso 0.1 1 d D . P S 6
H4SA H 0.630801 1.282781 0.722165 0.071 Uiso 0.1 1 calc R U P S 6
H4SB H 0.592636 1.230455 0.704860 0.071 Uiso 0.1 1 calc R U P S 6
Cl41 Cl 0.5886(11) 1.2264(11) 0.7596(8) 0.054(6) Uiso 0.1 1 d D . P S 6
Cl42 Cl 0.6694(11) 1.2561(10) 0.6892(7) 0.061(6) Uiso 0.1 1 d D . P S 6
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'
Fe Fe -1.1336 3.1974 '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'
Cl Cl 0.3639 0.7018 '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 0 1 0.0310 1.0000 0.0002 1.0000 0.0150 -0.0644 -0.0278
-1 0 -1 0.0370 -1.0000 -0.0002 -1.0000 -0.0150 0.0644 0.0278
-1 1 1 0.0351 -1.0000 0.9999 1.0000 -0.0197 -0.0295 0.0623
1 -1 -1 0.0331 1.0000 -0.9999 -1.0000 0.0197 0.0295 -0.0623
0 1 0 0.0371 -0.0000 1.0000 0.0000 0.0432 -0.0292 0.0280
0 -1 0 0.0441 0.0000 -1.0000 -0.0000 -0.0432 0.0292 -0.0280
1 -1 0 0.0370 1.0000 -0.9999 -0.0000 -0.0043 -0.0028 -0.0591
-1 1 0 0.0370 -1.0000 0.9999 0.0000 0.0043 0.0028 0.0591
1 -1 1 0.0394 1.0000 -0.9998 1.0000 -0.0283 -0.0351 -0.0558
-1 1 -1 0.0394 -1.0000 0.9998 -1.0000 0.0283 0.0351 0.0558
-1 -1 2 0.0492 -1.0000 -1.0000 2.0000 -0.1302 -0.0033 0.0096
1 1 -2 0.0492 1.0000 1.0000 -2.0000 0.1302 0.0033 -0.0096
1 0 0 0.0372 1.0000 0.0001 -0.0000 0.0390 -0.0320 -0.0311
-1 0 0 0.0372 -1.0000 -0.0001 0.0000 -0.0390 0.0320 0.0311
0 0 1 0.0459 0.0000 0.0000 1.0000 -0.0240 -0.0323 0.0033
0 0 -1 0.0459 -0.0000 -0.0000 -1.0000 0.0240 0.0323 -0.0033
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu6 Cu1C Cu6 116.06(9) 14_456 13_566 ?
Cu6 Cu1C Cu6 116.06(9) 14_456 15_556 ?
Cu6 Cu1C Cu6 116.05(9) 13_566 15_556 ?
Cu6 Cu1C Br6 159.5(3) 14_456 2_665 ?
Cu6 Cu1C Br6 57.79(6) 13_566 2_665 ?
Cu6 Cu1C Br6 60.24(6) 15_556 2_665 ?
Cu6 Cu1C Br6 57.79(6) 14_456 3_565 ?
Cu6 Cu1C Br6 60.24(6) 13_566 3_565 ?
Cu6 Cu1C Br6 159.5(3) 15_556 3_565 ?
Br6 Cu1C Br6 117.70(7) 2_665 3_565 ?
Cu6 Cu1C Br6 60.24(6) 14_456 . ?
Cu6 Cu1C Br6 159.5(3) 13_566 . ?
Cu6 Cu1C Br6 57.79(6) 15_556 . ?
Br6 Cu1C Br6 117.70(7) 2_665 . ?
Br6 Cu1C Br6 117.70(7) 3_565 . ?
Cu6 Cu1C Br5 101.61(14) 14_456 13_566 ?
Cu6 Cu1C Br5 101.61(14) 13_566 13_566 ?
Cu6 Cu1C Br5 101.60(14) 15_556 13_566 ?
Br6 Cu1C Br5 98.81(13) 2_665 13_566 ?
Br6 Cu1C Br5 98.82(13) 3_565 13_566 ?
Br6 Cu1C Br5 98.81(13) . 13_566 ?
P1 Cu1 Br3 122.76(6) . . ?
P1 Cu1 Br1 123.50(6) . . ?
Br3 Cu1 Br1 111.90(4) . . ?
N1 Cu2 P2 120.99(19) . . ?
N1 Cu2 Br3 107.80(18) . 15_556 ?
P2 Cu2 Br3 124.15(6) . 15_556 ?
N1 Cu2 Br2 103.13(18) . . ?
P2 Cu2 Br2 92.05(5) . . ?
Br3 Cu2 Br2 102.31(4) 15_556 . ?
P3 Cu3 Br1 124.73(6) . 15_556 ?
P3 Cu3 Br2 122.28(6) . 15_556 ?
Br1 Cu3 Br2 107.85(4) 15_556 15_556 ?
P5 Cu4 Br2 124.8(2) 2_665 15_556 ?
P5 Cu4 Br4 122.5(2) 2_665 . ?
Br2 Cu4 Br4 103.4(2) 15_556 . ?
P5 Cu4 Br6 84.07(15) 2_665 15_556 ?
Br2 Cu4 Br6 102.80(15) 15_556 15_556 ?
Br4 Cu4 Br6 116.18(19) . 15_556 ?
P5 Cu4 Cu5 114.2(2) 2_665 . ?
Br2 Cu4 Cu5 117.1(2) 15_556 . ?
Br4 Cu4 Cu5 54.27(14) . . ?
Br6 Cu4 Cu5 61.95(12) 15_556 . ?
P4 Cu5 Br5 122.38(14) . . ?
P4 Cu5 Br4 124.33(15) . . ?
Br5 Cu5 Br4 107.35(12) . . ?
P4 Cu5 Cu4 112.66(17) . . ?
Br5 Cu5 Cu4 117.05(17) . . ?
Br4 Cu5 Cu4 55.36(11) . . ?
P4 Cu5 Br6 80.30(12) . 15_556 ?
Br5 Cu5 Br6 103.62(14) . 15_556 ?
Br4 Cu5 Br6 112.38(14) . 15_556 ?
Cu4 Cu5 Br6 57.05(12) . 15_556 ?
P5 Cu4B Br4 129.2(4) 2_665 . ?
P5 Cu4B Br2 124.0(3) 2_665 15_556 ?
Br4 Cu4B Br2 106.4(3) . 15_556 ?
P4 Cu5B Br4 127.01(10) . . ?
P4 Cu5B Br5 115.57(10) . . ?
Br4 Cu5B Br5 105.08(8) . . ?
P4 Cu6 Br6 119.93(10) . 14_456 ?
P4 Cu6 Cu1C 110.52(15) . 13_566 ?
Br6 Cu6 Cu1C 61.11(5) 14_456 13_566 ?
P4 Cu6 Br6 86.56(8) . 15_556 ?
Br6 Cu6 Br6 120.64(9) 14_456 15_556 ?
Cu1C Cu6 Br6 59.88(5) 13_566 15_556 ?
P4 Cu6 P5 51.78(7) . . ?
Br6 Cu6 P5 83.35(8) 14_456 . ?
Cu1C Cu6 P5 125.09(14) 13_566 . ?
Br6 Cu6 P5 138.09(9) 15_556 . ?
P4 Cu6 Br6 141.02(10) . . ?
Br6 Cu6 Br6 94.11(7) 14_456 . ?
Cu1C Cu6 Br6 102.08(15) 13_566 . ?
Br6 Cu6 Br6 91.96(7) 15_556 . ?
P5 Cu6 Br6 122.20(9) . . ?
Cu3 Br1 Cu1 81.39(4) 14_456 . ?
Cu4 Br2 Cu3 108.78(11) 14_456 14_456 ?
Cu4 Br2 Cu4B 11.77(14) 14_456 14_456 ?
Cu3 Br2 Cu4B 117.31(16) 14_456 14_456 ?
Cu4 Br2 Cu2 121.06(13) 14_456 . ?
Cu3 Br2 Cu2 113.14(4) 14_456 . ?
Cu4B Br2 Cu2 120.01(18) 14_456 . ?
Cu1 Br3 Cu2 100.91(4) . 14_456 ?
Cu4B Br4 Cu5B 100.72(15) . . ?
Cu5 Br4 Cu4 70.37(14) . . ?
Cu6 Br6 Cu1C 61.10(5) 15_556 . ?
Cu6 Br6 Cu6 118.89(9) 15_556 14_456 ?
Cu1C Br6 Cu6 59.88(5) . 14_456 ?
Cu6 Br6 Cu6 87.93(7) 15_556 . ?
Cu1C Br6 Cu6 98.32(14) . . ?
Cu6 Br6 Cu6 86.00(6) 14_456 . ?
Cu6 Br6 Cu4 90.52(13) 15_556 14_456 ?
Cu1C Br6 Cu4 119.31(17) . 14_456 ?
Cu6 Br6 Cu4 131.83(13) 14_456 14_456 ?
Cu6 Br6 Cu4 135.65(13) . 14_456 ?
Cu6 Br6 Cu5 104.75(8) 15_556 14_456 ?
Cu1C Br6 Cu5 75.31(14) . 14_456 ?
Cu6 Br6 Cu5 74.33(8) 14_456 14_456 ?
Cu6 Br6 Cu5 159.96(8) . 14_456 ?
Cu4 Br6 Cu5 61.00(13) 14_456 14_456 ?
Cu5 Br5 Cu5 113.56(8) . 2_665 ?
Cu5 Br5 Cu5 113.56(8) . 3_565 ?
Cu5 Br5 Cu5 113.56(8) 2_665 3_565 ?
Cu5 Br5 Cu5B 109.46(10) . 2_665 ?
Cu5 Br5 Cu5B 18.79(9) 2_665 2_665 ?
Cu5 Br5 Cu5B 128.77(9) 3_565 2_665 ?
Cu5B Br5 Cu5B 119.974(4) . 2_665 ?
Cu5 Br5 Cu5B 128.77(9) . 3_565 ?
Cu5 Br5 Cu5B 109.46(10) 2_665 3_565 ?
Cu5 Br5 Cu5B 18.79(9) 3_565 3_565 ?
Cu5 Br5 Cu1C 75.01(10) . 13_566 ?
Cu5 Br5 Cu1C 75.01(10) 2_665 13_566 ?
Cu5 Br5 Cu1C 75.02(10) 3_565 13_566 ?
P2 P1 P5 107.86(9) . . ?
P2 P1 Cu1 123.79(9) . . ?
P5 P1 Cu1 127.19(9) . . ?
P2 P1 Fe1 63.18(6) . . ?
P5 P1 Fe1 63.54(6) . . ?
Cu1 P1 Fe1 130.00(8) . . ?
P3 P2 P1 108.55(9) . . ?
P3 P2 Cu2 129.96(9) . . ?
P1 P2 Cu2 120.86(9) . . ?
P3 P2 Fe1 64.13(6) . . ?
P1 P2 Fe1 64.33(6) . . ?
Cu2 P2 Fe1 144.95(8) . . ?
P2 P3 P4 107.88(9) . . ?
P2 P3 Cu3 128.70(9) . . ?
P4 P3 Cu3 122.02(9) . . ?
P2 P3 Fe1 63.35(6) . . ?
P4 P3 Fe1 63.44(6) . . ?
Cu3 P3 Fe1 128.93(8) . . ?
P3 P4 P5 107.92(9) . . ?
P3 P4 Cu5 121.18(12) . . ?
P5 P4 Cu5 129.13(12) . . ?
P3 P4 Cu5B 128.48(10) . . ?
P5 P4 Cu5B 122.76(10) . . ?
P3 P4 Cu6 94.95(9) . . ?
P5 P4 Cu6 70.70(8) . . ?
Cu5 P4 Cu6 91.57(13) . . ?
Cu5B P4 Cu6 109.04(10) . . ?
P3 P4 Fe1 63.98(6) . . ?
P5 P4 Fe1 63.68(6) . . ?
Cu5 P4 Fe1 150.18(13) . . ?
Cu5B P4 Fe1 130.31(10) . . ?
Cu6 P4 Fe1 117.92(8) . . ?
P1 P5 P4 107.77(9) . . ?
P1 P5 Cu4B 128.6(2) . 3_565 ?
P4 P5 Cu4B 123.5(2) . 3_565 ?
P1 P5 Cu4 130.40(17) . 3_565 ?
P4 P5 Cu4 120.70(17) . 3_565 ?
P1 P5 Fe1 64.02(6) . . ?
P4 P5 Fe1 63.26(6) . . ?
Cu4B P5 Fe1 135.45(15) 3_565 . ?
Cu4 P5 Fe1 147.90(11) 3_565 . ?
P1 P5 Cu6 98.78(8) . . ?
P4 P5 Cu6 57.52(7) . . ?
Cu4B P5 Cu6 110.81(17) 3_565 . ?
Cu4 P5 Cu6 98.43(12) 3_565 . ?
Fe1 P5 Cu6 107.81(8) . . ?
C2 Fe1 C3 39.5(2) . . ?
C2 Fe1 C1 39.9(2) . . ?
C3 Fe1 C1 66.7(2) . . ?
C2 Fe1 C5 66.8(2) . . ?
C3 Fe1 C5 66.7(2) . . ?
C1 Fe1 C5 39.8(2) . . ?
C2 Fe1 C4 66.8(2) . . ?
C3 Fe1 C4 39.8(2) . . ?
C1 Fe1 C4 66.9(2) . . ?
C5 Fe1 C4 39.8(2) . . ?
C2 Fe1 P2 96.67(16) . . ?
C3 Fe1 P2 116.80(17) . . ?
C1 Fe1 P2 111.87(17) . . ?
C5 Fe1 P2 150.13(17) . . ?
C4 Fe1 P2 156.31(17) . . ?
C2 Fe1 P4 147.30(17) . . ?
C3 Fe1 P4 109.16(17) . . ?
C1 Fe1 P4 155.52(17) . . ?
C5 Fe1 P4 115.79(17) . . ?
C4 Fe1 P4 94.20(16) . . ?
P2 Fe1 P4 91.75(6) . . ?
C2 Fe1 P5 157.05(17) . . ?
C3 Fe1 P5 148.36(17) . . ?
C1 Fe1 P5 117.22(17) . . ?
C5 Fe1 P5 95.93(17) . . ?
C4 Fe1 P5 110.21(16) . . ?
P2 Fe1 P5 91.63(6) . . ?
P4 Fe1 P5 53.06(6) . . ?
C2 Fe1 P3 110.27(17) . . ?
C3 Fe1 P3 94.99(17) . . ?
C1 Fe1 P3 148.89(17) . . ?
C5 Fe1 P3 155.21(17) . . ?
C4 Fe1 P3 115.53(17) . . ?
P2 Fe1 P3 52.52(6) . . ?
P4 Fe1 P3 52.58(6) . . ?
P5 Fe1 P3 91.75(6) . . ?
C2 Fe1 P1 118.32(16) . . ?
C3 Fe1 P1 157.59(17) . . ?
C1 Fe1 P1 97.55(16) . . ?
C5 Fe1 P1 111.99(17) . . ?
C4 Fe1 P1 149.87(17) . . ?
P2 Fe1 P1 52.49(6) . . ?
P4 Fe1 P1 91.73(6) . . ?
P5 Fe1 P1 52.44(5) . . ?
P3 Fe1 P1 91.33(6) . . ?
C5 C1 C2 107.7(5) . . ?
C5 C1 C6 125.4(5) . . ?
C2 C1 C6 126.6(5) . . ?
C5 C1 Fe1 70.2(3) . . ?
C2 C1 Fe1 69.8(3) . . ?
C6 C1 Fe1 129.8(4) . . ?
C3 C2 C1 108.3(5) . . ?
C3 C2 C16 126.2(5) . . ?
C1 C2 C16 125.3(5) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 Fe1 70.3(3) . . ?
C16 C2 Fe1 130.0(4) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 C26 126.6(5) . . ?
C4 C3 C26 124.8(5) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 Fe1 70.3(3) . . ?
C26 C3 Fe1 129.7(4) . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 C36 126.1(5) . . ?
C5 C4 C36 126.0(5) . . ?
C3 C4 Fe1 69.9(3) . . ?
C5 C4 Fe1 70.0(3) . . ?
C36 C4 Fe1 130.1(4) . . ?
C1 C5 C4 108.1(5) . . ?
C1 C5 C46 126.9(5) . . ?
C4 C5 C46 124.6(5) . . ?
C1 C5 Fe1 70.0(3) . . ?
C4 C5 Fe1 70.2(3) . . ?
C46 C5 Fe1 131.3(4) . . ?
C7 C6 C8 118.3(6) . . ?
C7 C6 C1 119.7(5) . . ?
C8 C6 C1 122.0(6) . . ?
C9 C7 C6 121.0(6) . . ?
C10 C8 C6 119.3(6) . . ?
C7 C9 C11 121.3(7) . . ?
C11 C10 C8 122.6(7) . . ?
C10 C11 C9 117.5(6) . . ?
C10 C11 C12A 123(4) . . ?
C9 C11 C12A 119(4) . . ?
C10 C11 C12C 122(5) . . ?
C9 C11 C12C 119(6) . . ?
C10 C11 C12D 120.1(13) . . ?
C9 C11 C12D 120.1(13) . . ?
C10 C11 C12B 125(4) . . ?
C9 C11 C12B 116(3) . . ?
C10 C11 C12 114(3) . . ?
C9 C11 C12 129(3) . . ?
C11 C12 C13 104(5) . . ?
C12 C13 C14 95(4) . . ?
C15 C14 C13 96(4) . . ?
C11 C12D C13D 107(3) . . ?
C14D C13D C12D 113(5) . . ?
C13D C14D C15D 114(5) . . ?
C13A C12A C11 112(4) . . ?
C12A C13A C14A 112(4) . . ?
C15A C14A C13A 106(3) . . ?
C11 C12B C13B 103(4) . . ?
C14B C13B C12B 111(4) . . ?
C13B C14B C15B 119(4) . . ?
C13C C12C C11 111.7(17) . . ?
C12C C13C C14C 111.8(17) . . ?
C13C C14C C15C 110.9(17) . . ?
C18 C16 C17 118.1(6) . . ?
C18 C16 C2 122.0(5) . . ?
C17 C16 C2 119.8(6) . . ?
C19 C17 C16 120.9(6) . . ?
C16 C18 C20 120.7(6) . . ?
C17 C19 C21 121.2(7) . . ?
C18 C20 C21 120.9(7) . . ?
C19 C21 C20 118.1(6) . . ?
C19 C21 C22C 128(5) . . ?
C20 C21 C22C 113(5) . . ?
C19 C21 C22A 111.6(13) . . ?
C20 C21 C22A 129.4(14) . . ?
C19 C21 C22B 120.0(16) . . ?
C20 C21 C22B 121.3(17) . . ?
C19 C21 C22 130.8(14) . . ?
C20 C21 C22 110.8(14) . . ?
C23 C22 C21 117.4(19) . . ?
C22 C23 C24 107(2) . . ?
C25 C24 C23 110(3) . . ?
C23A C22A C21 120(2) . . ?
C24A C23A C22A 119(4) . . ?
C23A C24A C25A 114(4) . . ?
C21 C22B C23B 106(3) . . ?
C24B C23B C22B 119(4) . . ?
C23B C24B C25B 117(4) . . ?
C24B C25B C35B 128(5) . 6_465 ?
C21 C22C C23C 109(8) . . ?
C24C C23C C22C 114(3) . . ?
C23C C24C C25C 115(3) . . ?
C28 C26 C27 118.4(6) . . ?
C28 C26 C3 119.4(5) . . ?
C27 C26 C3 121.8(5) . . ?
C29 C27 C26 120.6(6) . . ?
C26 C28 C30 120.4(6) . . ?
C27 C29 C31 121.4(7) . . ?
C31 C30 C28 121.8(6) . . ?
C30 C31 C29 117.4(6) . . ?
C30 C31 C32A 122.8(16) . . ?
C29 C31 C32A 119.4(16) . . ?
C30 C31 C32 123.4(11) . . ?
C29 C31 C32 118.9(11) . . ?
C30 C31 C32B 119.0(19) . . ?
C29 C31 C32B 119(2) . . ?
C30 C31 C32C 102(3) . . ?
C29 C31 C32C 135(4) . . ?
C31 C32 C33 110.4(17) . . ?
C34 C33 C32 103(3) . . ?
C33 C34 C35 95(4) . . ?
C33A C32A C31 130(3) . . ?
C32A C33A C34A 124(3) . . ?
C33A C34A C35A 117(2) . . ?
C33B C32B C31 111.9(17) . . ?
C34B C33B C32B 114(3) . . ?
C33B C34B C35B 112(3) . . ?
C34B C35B C25B 156(7) . 8_664 ?
C33C C32C C31 148(5) . . ?
C34C C33C C32C 111.9(11) . . ?
C33C C34C C35C 111.8(11) . . ?
C37 C36 C38 118.4(6) . . ?
C37 C36 C4 119.7(5) . . ?
C38 C36 C4 121.9(5) . . ?
C39B C37 C36 124.7(18) . . ?
C36 C37 C39 119.4(8) . . ?
C40B C38 C36 116(2) . . ?
C36 C38 C40 121.2(9) . . ?
C41 C39 C37 121.3(11) . . ?
C41 C40 C38 119.4(13) . . ?
C40 C41 C39 120.1(13) . . ?
C40 C41 C42 123.6(17) . . ?
C39 C41 C42 115.8(16) . . ?
C40B C41 C39B 107(2) . . ?
C40B C41 C42C 120(4) . . ?
C39B C41 C42C 96(4) . . ?
C41 C42 C43 122(2) . . ?
C44 C43 C42 114(2) . . ?
C43 C44 C45 114.9(19) . . ?
C41 C42A C43A 110(3) . . ?
C44A C43A C42A 104(3) . . ?
C43A C44A C45A 108(4) . . ?
C37 C39B C41B 117(3) . . ?
C37 C39B C41 110(2) . . ?
C41B C39B C41 15.0(14) . . ?
C38 C40B C41 128(4) . . ?
C38 C40B C41B 130(4) . . ?
C41 C40B C41B 17.0(14) . . ?
C42C C41B C39B 113(5) . . ?
C42C C41B C40B 132(5) . . ?
C39B C41B C40B 112(3) . . ?
C41B C42C C43C 112(7) . . ?
C41B C42C C41 13.7(18) . . ?
C43C C42C C41 98(6) . . ?
C44C C43C C42C 107(5) . . ?
C43C C44C C45C 113(3) . . ?
C41 C42B C43B 89(3) . . ?
C44B C43B C42B 94(4) . . ?
C43B C44B C45B 103(4) . . ?
C47 C46 C48 118.5(6) . . ?
C47 C46 C5 123.0(5) . . ?
C48 C46 C5 118.5(6) . . ?
C46 C47 C49 120.2(6) . . ?
C50 C48 C46 120.6(7) . . ?
C47 C49 C51 121.7(7) . . ?
C48 C50 C51 122.5(7) . . ?
C50 C51 C49 116.2(7) . . ?
C50 C51 C52C 125(4) . . ?
C49 C51 C52C 117(4) . . ?
C50 C51 C52 121.8(10) . . ?
C49 C51 C52 121.7(10) . . ?
C50 C51 C52B 111(3) . . ?
C49 C51 C52B 132(3) . . ?
C50 C51 C52A 135(3) . . ?
C49 C51 C52A 106(3) . . ?
C51 C52 C53 111.4(16) . . ?
C52 C53 C54 110.9(16) . . ?
C53 C54 C55 102.2(18) . . ?
C53B C52B C51 126(5) . . ?
C52B C53B C54B 114(5) . . ?
C55B C54B C53B 108(5) . . ?
C53A C52A C51 119(8) . . ?
C52A C53A C54A 116(6) . . ?
C53A C54A C55A 113(3) . . ?
C51 C52C C53C 119(8) . . ?
C54C C53C C52C 119(8) . . ?
C53C C54C C55C 104(5) . . ?
C1N N1 Cu2 175.7(8) . . ?
N1 C1N C3N 168.6(15) . . ?
N1 C1N C2N 167.0(14) . . ?
Cl12 C1S Cl11 151(3) . . ?
Cl31 C3S Cl33 115(2) . . ?
Cl31 C3S Cl32 121(2) . . ?
Cl33 C3S Cl32 17.8(17) . . ?
Cl33 Cl31 Cl32 26(3) 2_775 2_775 ?
Cl33 Cl31 C3S 137(4) 2_775 . ?
Cl32 Cl31 C3S 114(2) 2_775 . ?
Cl33 Cl32 Cl31 58(6) . 3_575 ?
Cl33 Cl32 C3S 79(8) . . ?
Cl31 Cl32 C3S 86(2) 3_575 . ?
Cl32 Cl33 Cl31 96(7) . 3_575 ?
Cl32 Cl33 C3S 84(8) . . ?
Cl31 Cl33 C3S 93(4) 3_575 . ?
Cl22 C2S Cl21 140(5) . . ?
Cl41 C4S Cl42 158(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1C Cu6 2.481(2) 14_456 ?
Cu1C Cu6 2.481(2) 13_566 ?
Cu1C Cu6 2.481(2) 15_556 ?
Cu1C Br6 2.4809(12) 2_665 ?
Cu1C Br6 2.4809(12) 3_565 ?
Cu1C Br6 2.4809(12) . ?
Cu1C Br5 2.905(6) 13_566 ?
Cu1 P1 2.2105(18) . ?
Cu1 Br3 2.3675(12) . ?
Cu1 Br1 2.3992(11) . ?
Cu2 N1 1.991(7) . ?
Cu2 P2 2.1996(17) . ?
Cu2 Br3 2.3923(12) 15_556 ?
Cu2 Br2 2.6011(12) . ?
Cu3 P3 2.2137(19) . ?
Cu3 Br1 2.3714(12) 15_556 ?
Cu3 Br2 2.4166(11) 15_556 ?
Cu4 P5 2.210(6) 2_665 ?
Cu4 Br2 2.411(6) 15_556 ?
Cu4 Br4 2.440(5) . ?
Cu4 Br6 2.679(3) 15_556 ?
Cu4 Cu5 2.793(6) . ?
Cu5 P4 2.208(3) . ?
Cu5 Br5 2.386(3) . ?
Cu5 Br4 2.407(3) . ?
Cu5 Br6 2.818(4) 15_556 ?
Cu4B P5 2.200(8) 2_665 ?
Cu4B Br4 2.315(8) . ?
Cu4B Br2 2.437(8) 15_556 ?
Cu5B P4 2.227(2) . ?
Cu5B Br4 2.334(2) . ?
Cu5B Br5 2.529(2) . ?
Cu6 P4 2.280(2) . ?
Cu6 Br6 2.397(2) 14_456 ?
Cu6 Br6 2.490(2) 15_556 ?
Cu6 P5 2.551(3) . ?
Cu6 Br6 2.595(2) . ?
P1 P2 2.105(2) . ?
P1 P5 2.109(2) . ?
P1 Fe1 2.3913(17) . ?
P2 P3 2.102(2) . ?
P2 Fe1 2.3678(17) . ?
P3 P4 2.107(2) . ?
P3 Fe1 2.3837(17) . ?
P4 P5 2.124(2) . ?
P4 Fe1 2.3726(17) . ?
P5 Fe1 2.3815(17) . ?
Fe1 C2 2.112(6) . ?
Fe1 C3 2.117(6) . ?
Fe1 C1 2.118(6) . ?
Fe1 C5 2.121(6) . ?
Fe1 C4 2.123(6) . ?
C1 C5 1.442(8) . ?
C1 C2 1.443(8) . ?
C1 C6 1.481(9) . ?
C2 C3 1.430(8) . ?
C2 C16 1.496(8) . ?
C3 C4 1.444(8) . ?
C3 C26 1.493(8) . ?
C4 C5 1.445(8) . ?
C4 C36 1.478(8) . ?
C5 C46 1.477(8) . ?
C6 C7 1.387(9) . ?
C6 C8 1.408(9) . ?
C7 C9 1.378(10) . ?
C8 C10 1.391(9) . ?
C9 C11 1.398(11) . ?
C10 C11 1.370(11) . ?
C11 C12A 1.54(2) . ?
C11 C12C 1.54(2) . ?
C11 C12D 1.543(17) . ?
C11 C12B 1.55(2) . ?
C11 C12 1.56(7) . ?
C12 C13 1.64(9) . ?
C13 C14 1.82(8) . ?
C14 C15 1.53(7) . ?
C12D C13D 1.59(5) . ?
C13D C14D 1.49(8) . ?
C14D C15D 1.55(2) . ?
C12A C13A 1.51(8) . ?
C13A C14A 1.57(5) . ?
C14A C15A 1.541(19) . ?
C12B C13B 1.70(9) . ?
C13B C14B 1.38(6) . ?
C14B C15B 1.54(2) . ?
C12C C13C 1.54(2) . ?
C13C C14C 1.54(2) . ?
C14C C15C 1.55(2) . ?
C16 C18 1.385(9) . ?
C16 C17 1.403(9) . ?
C17 C19 1.375(10) . ?
C18 C20 1.390(9) . ?
C19 C21 1.384(11) . ?
C20 C21 1.397(11) . ?
C21 C22C 1.50(14) . ?
C21 C22A 1.53(2) . ?
C21 C22B 1.54(4) . ?
C21 C22 1.56(2) . ?
C22 C23 1.545(18) . ?
C23 C24 1.58(4) . ?
C24 C25 1.565(19) . ?
C22A C23A 1.51(4) . ?
C23A C24A 1.48(6) . ?
C24A C25A 1.56(2) . ?
C22B C23B 1.56(2) . ?
C23B C24B 1.46(6) . ?
C24B C25B 1.55(2) . ?
C25B C35B 1.91(9) 6_465 ?
C22C C23C 1.54(2) . ?
C23C C24C 1.53(2) . ?
C24C C25C 1.54(2) . ?
C26 C28 1.384(9) . ?
C26 C27 1.399(9) . ?
C27 C29 1.386(9) . ?
C28 C30 1.393(10) . ?
C29 C31 1.394(10) . ?
C30 C31 1.388(11) . ?
C31 C32A 1.50(3) . ?
C31 C32 1.52(2) . ?
C31 C32B 1.54(2) . ?
C31 C32C 1.550(10) . ?
C32 C33 1.68(3) . ?
C33 C34 1.61(6) . ?
C34 C35 1.92(6) . ?
C32A C33A 1.27(4) . ?
C33A C34A 1.54(3) . ?
C34A C35A 1.551(18) . ?
C32B C33B 1.54(2) . ?
C33B C34B 1.53(2) . ?
C34B C35B 1.54(2) . ?
C32C C33C 1.543(10) . ?
C33C C34C 1.541(10) . ?
C34C C35C 1.545(10) . ?
C36 C37 1.387(9) . ?
C36 C38 1.411(9) . ?
C37 C39B 1.36(4) . ?
C37 C39 1.414(15) . ?
C38 C40B 1.26(4) . ?
C38 C40 1.426(19) . ?
C39 C41 1.40(2) . ?
C40 C41 1.35(2) . ?
C41 C40B 1.40(5) . ?
C41 C42 1.49(2) . ?
C41 C42A 1.54(2) . ?
C41 C39B 1.62(4) . ?
C41 C42C 1.67(12) . ?
C41 C42B 1.84(6) . ?
C42 C43 1.55(4) . ?
C43 C44 1.50(3) . ?
C44 C45 1.67(3) . ?
C42A C43A 1.70(7) . ?
C43A C44A 1.54(2) . ?
C44A C45A 1.61(7) . ?
C39B C41B 1.46(5) . ?
C40B C41B 1.47(6) . ?
C41B C42C 1.46(13) . ?
C42C C43C 1.65(11) . ?
C43C C44C 1.53(2) . ?
C44C C45C 1.54(2) . ?
C42B C43B 1.88(8) . ?
C43B C44B 1.57(8) . ?
C44B C45B 1.75(7) . ?
C46 C47 1.382(9) . ?
C46 C48 1.402(9) . ?
C47 C49 1.396(9) . ?
C48 C50 1.367(10) . ?
C49 C51 1.407(11) . ?
C50 C51 1.394(12) . ?
C51 C52C 1.45(8) . ?
C51 C52 1.50(2) . ?
C51 C52B 1.53(7) . ?
C51 C52A 1.65(8) . ?
C52 C53 1.535(17) . ?
C53 C54 1.548(17) . ?
C54 C55 1.70(4) . ?
C52B C53B 1.30(7) . ?
C53B C54B 1.73(7) . ?
C54B C55B 1.42(7) . ?
C52A C53A 1.52(11) . ?
C53A C54A 1.54(2) . ?
C54A C55A 1.56(2) . ?
C52C C53C 1.56(11) . ?
C53C C54C 1.42(8) . ?
C54C C55C 1.85(9) . ?
N1 C1N 1.092(10) . ?
C1N C3N 1.45(3) . ?
C1N C2N 1.57(3) . ?
C1S Cl12 1.89(3) . ?
C1S Cl11 1.95(3) . ?
C3S Cl31 1.95(3) . ?
C3S Cl33 2.06(7) . ?
C3S Cl32 2.09(5) . ?
Cl31 Cl33 1.24(6) 2_775 ?
Cl31 Cl32 1.46(5) 2_775 ?
Cl32 Cl33 0.64(6) . ?
C2S Cl22 1.81(3) . ?
C2S Cl21 1.84(3) . ?
C4S Cl41 1.73(3) . ?
C4S Cl42 1.76(3) . ?
