#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305779.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_4305779
loop_
_publ_author_name
'Hai-Bing Xu'
'Li-Yi Zhang'
'Jun Ni'
'Hsiu-Yi Chao'
'Zhong-Ning Chen'
_publ_section_title
;
Conformation Changes and Luminescent Properties of Au-Ln (Ln = Nd, Eu, Er,
Yb) Arrays with 5-Ethynyl-2,2'-Bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10744
_journal_page_last               10752
_journal_paper_doi               10.1021/ic800733x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C44 H26 Au Er F18 Fe0.5 N2 O7 P'
_chemical_formula_weight         1459.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.348(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9836(7)
_cell_length_b                   28.1903(13)
_cell_length_c                   15.4321(8)
_cell_measurement_reflns_used    7131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.3709
_cell_volume                     5128.5(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    4.763
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9016
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                7444
_reflns_number_total             9016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800733x_si_001_5.cif
_cod_data_source_block           compound_13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C44 H26 Au Er F18 Fe0.50 N2 O7 P'
_cod_database_code               4305779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 2.23808(3) 0.839110(12) 2.00778(2) 0.04966(14) Uani 1 1 d . . .
Au1 Au 2.29936(3) 0.547947(10) 2.16378(2) 0.05203(14) Uani 1 1 d . . .
Fe1 Fe 2.0000 0.5000 2.0000 0.0632(5) Uani 1 2 d S . .
P1 P 2.24602(15) 0.47067(7) 2.14004(13) 0.0446(4) Uani 1 1 d . . .
F1 F 2.5763(14) 0.9468(5) 1.9759(8) 0.247(9) Uani 1 1 d . . .
F2 F 2.4514(10) 0.9562(3) 1.8771(11) 0.218(7) Uani 1 1 d . . .
F3 F 2.5860(11) 0.9208(3) 1.8551(9) 0.203(6) Uani 1 1 d . . .
F4 F 2.4542(15) 0.7271(6) 1.8504(11) 0.144(6) Uani 0.50 1 d PDU A 1
F4' F 2.4795(15) 0.7145(7) 1.9263(15) 0.129(6) Uiso 0.50 1 d PDU A 2
F5 F 2.6186(12) 0.7527(6) 1.9016(16) 0.152(7) Uani 0.50 1 d PDU A 1
F5' F 2.5643(18) 0.7543(7) 1.8416(11) 0.137(6) Uiso 0.50 1 d PDU A 2
F6 F 2.5174(15) 0.7194(5) 1.9859(11) 0.130(6) Uani 0.50 1 d PDU A 1
F6' F 2.6293(14) 0.7508(6) 1.9799(11) 0.122(5) Uiso 0.50 1 d PDU A 2
F7 F 2.1681(10) 1.0053(3) 1.9603(8) 0.184(5) Uani 1 1 d . . .
F8 F 2.1262(11) 1.0083(3) 1.8241(7) 0.174(5) Uani 1 1 d . . .
F9 F 2.0061(8) 0.9881(3) 1.8972(7) 0.156(4) Uani 1 1 d . . .
F10 F 2.0841(11) 0.8207(6) 1.6819(7) 0.233(8) Uani 1 1 d . . .
F11 F 2.2532(10) 0.8254(5) 1.6925(6) 0.205(6) Uani 1 1 d . . .
F12 F 2.1509(15) 0.8781(4) 1.6431(6) 0.217(7) Uani 1 1 d . . .
F13 F 2.0717(9) 0.6778(3) 1.9790(7) 0.162(4) Uani 1 1 d D . .
F14 F 1.9997(8) 0.7092(3) 1.8611(6) 0.145(3) Uani 1 1 d D . .
F15 F 1.8995(7) 0.6964(3) 1.9560(8) 0.208(6) Uani 1 1 d D . .
F16 F 1.8781(11) 0.8287(4) 2.1776(8) 0.191(5) Uani 1 1 d D . .
F17 F 1.9231(10) 0.8895(4) 2.1425(10) 0.228(8) Uani 1 1 d D . .
F18 F 1.8035(9) 0.8525(6) 2.0638(7) 0.244(8) Uani 1 1 d D . .
O1 O 2.3877(5) 0.8874(2) 1.9796(4) 0.0645(15) Uani 1 1 d . . .
O01 O 2.0653(14) 0.3761(6) 1.7950(14) 0.113(6) Uani 0.50 1 d P . .
O2 O 2.3804(5) 0.7896(2) 1.9750(4) 0.0631(15) Uani 1 1 d . . .
O02 O 2.039(4) 0.2995(10) 1.777(3) 0.25(2) Uani 0.50 1 d P . .
O3 O 2.1591(5) 0.9111(2) 1.9604(4) 0.0643(15) Uani 1 1 d . . .
O4 O 2.2009(5) 0.8367(2) 1.8556(4) 0.0681(16) Uani 1 1 d . . .
O5 O 2.1293(5) 0.7721(2) 1.9740(4) 0.0601(14) Uani 1 1 d . . .
O6 O 2.0783(5) 0.8484(2) 2.0705(4) 0.0657(16) Uani 1 1 d . . .
N1 N 2.3066(5) 0.7881(2) 2.1400(4) 0.0513(15) Uani 1 1 d . . .
N2 N 2.3059(6) 0.8830(2) 2.1470(5) 0.0564(17) Uani 1 1 d . . .
C1 C 2.3297(7) 0.6169(3) 2.1802(6) 0.056(2) Uani 1 1 d . . .
C2 C 2.3354(7) 0.6595(3) 2.1880(6) 0.058(2) Uani 1 1 d . . .
C12 C 2.3379(6) 0.8076(3) 2.2196(5) 0.0524(19) Uani 1 1 d . . .
C13 C 2.3732(8) 0.7795(3) 2.2945(6) 0.060(2) Uani 1 1 d . . .
H13A H 2.3969 0.7934 2.3494 0.072 Uiso 1 1 calc R . .
C14 C 2.3722(8) 0.7308(3) 2.2852(6) 0.064(2) Uani 1 1 d . . .
H14A H 2.3938 0.7116 2.3343 0.076 Uiso 1 1 calc R . .
C15 C 2.3389(7) 0.7103(3) 2.2027(6) 0.055(2) Uani 1 1 d . . .
C16 C 2.3074(7) 0.7416(3) 2.1316(6) 0.056(2) Uani 1 1 d . . .
H16A H 2.2858 0.7288 2.0756 0.067 Uiso 1 1 calc R . .
C22 C 2.3381(6) 0.8601(3) 2.2239(6) 0.0489(18) Uani 1 1 d . . .
C23 C 2.3722(8) 0.8850(3) 2.3015(6) 0.062(2) Uani 1 1 d . . .
H23A H 2.3959 0.8689 2.3542 0.074 Uiso 1 1 calc R . .
C24 C 2.3708(9) 0.9335(4) 2.2999(7) 0.076(3) Uani 1 1 d . . .
H24A H 2.3926 0.9507 2.3516 0.091 Uiso 1 1 calc R . .
C25 C 2.3369(10) 0.9565(3) 2.2217(8) 0.081(3) Uani 1 1 d . . .
H25A H 2.3368 0.9895 2.2194 0.097 Uiso 1 1 calc R . .
C26 C 2.3036(8) 0.9307(3) 2.1475(7) 0.069(2) Uani 1 1 d . . .
H26A H 2.2782 0.9466 2.0948 0.083 Uiso 1 1 calc R . .
C41 C 2.2716(6) 0.4311(3) 2.2337(5) 0.0471(17) Uani 1 1 d . . .
C42 C 2.1980(8) 0.3954(4) 2.2449(7) 0.074(3) Uani 1 1 d . . .
H42A H 2.1328 0.3911 2.2028 0.088 Uiso 1 1 calc R . .
C43 C 2.2184(10) 0.3653(5) 2.3184(8) 0.095(4) Uani 1 1 d . . .
H43A H 2.1690 0.3405 2.3237 0.114 Uiso 1 1 calc R . .
C44 C 2.3103(10) 0.3728(4) 2.3809(8) 0.089(3) Uani 1 1 d . . .
H44A H 2.3248 0.3531 2.4299 0.107 Uiso 1 1 calc R . .
C45 C 2.3827(9) 0.4096(5) 2.3724(8) 0.101(4) Uani 1 1 d . . .
H45A H 2.4458 0.4146 2.4161 0.121 Uiso 1 1 calc R . .
C46 C 2.3636(7) 0.4391(4) 2.3004(7) 0.072(3) Uani 1 1 d . . .
H46A H 2.4122 0.4644 2.2965 0.086 Uiso 1 1 calc R . .
C51 C 2.3069(6) 0.4415(3) 2.0543(5) 0.0504(18) Uani 1 1 d . . .
C52 C 2.2957(8) 0.3932(3) 2.0427(6) 0.068(2) Uani 1 1 d . . .
H52A H 2.2625 0.3748 2.0813 0.082 Uiso 1 1 calc R . .
C53 C 2.3359(10) 0.3718(4) 1.9702(7) 0.087(3) Uani 1 1 d . . .
H53A H 2.3267 0.3395 1.9591 0.104 Uiso 1 1 calc R . .
C54 C 2.3898(9) 0.4008(4) 1.9159(7) 0.078(3) Uani 1 1 d . . .
H54A H 2.4198 0.3869 1.8705 0.094 Uiso 1 1 calc R . .
C55 C 2.3991(8) 0.4480(4) 1.9279(7) 0.073(3) Uani 1 1 d . . .
H55A H 2.4335 0.4663 1.8900 0.088 Uiso 1 1 calc R . .
C56 C 2.3580(7) 0.4694(3) 1.9960(6) 0.057(2) Uani 1 1 d . . .
H56A H 2.3637 0.5021 2.0036 0.068 Uiso 1 1 calc R . .
C61 C 2.0961(6) 0.4664(3) 2.1032(6) 0.0531(19) Uani 1 1 d . . .
C62 C 2.0171(8) 0.4979(4) 2.1349(7) 0.083(3) Uani 1 1 d . . .
H62A H 2.0340 0.5242 2.1768 0.100 Uiso 1 1 calc R . .
C63 C 1.9050(9) 0.4801(6) 2.0919(10) 0.114(6) Uani 1 1 d . . .
H63A H 1.8322 0.4943 2.0982 0.136 Uiso 1 1 calc R . .
C64 C 1.9171(9) 0.4422(5) 2.0395(10) 0.100(5) Uani 1 1 d . . .
H64A H 1.8551 0.4248 2.0030 0.120 Uiso 1 1 calc R . .
C65 C 2.0325(7) 0.4324(4) 2.0464(7) 0.071(3) Uani 1 1 d . . .
H65A H 2.0647 0.4069 2.0155 0.085 Uiso 1 1 calc R . .
C101 C 2.5205(10) 0.9257(4) 1.9119(8) 0.079(3) Uani 1 1 d . . .
C102 C 2.4648(7) 0.8803(3) 1.9371(6) 0.061(2) Uani 1 1 d . . .
C103 C 2.5081(9) 0.8383(3) 1.9110(9) 0.080(3) Uani 1 1 d . . .
H10A H 2.5658 0.8379 1.8779 0.096 Uiso 1 1 calc R . .
C104 C 2.4612(8) 0.7961(3) 1.9367(7) 0.066(2) Uani 1 1 d . A .
C105 C 2.5216(12) 0.7499(5) 1.9175(10) 0.107(5) Uani 1 1 d D . .
C106 C 2.1120(12) 0.9842(4) 1.8913(9) 0.089(3) Uani 1 1 d . . .
C107 C 2.1441(7) 0.9324(3) 1.8871(7) 0.065(2) Uani 1 1 d . . .
C108 C 2.1499(8) 0.9143(4) 1.8054(6) 0.072(3) Uani 1 1 d . . .
H10B H 2.1369 0.9340 1.7564 0.087 Uiso 1 1 calc R . .
C109 C 2.1744(7) 0.8678(4) 1.7955(6) 0.063(2) Uani 1 1 d . . .
C110 C 2.1696(11) 0.8472(5) 1.7038(7) 0.090(3) Uani 1 1 d . . .
C111 C 1.9976(10) 0.7110(4) 1.9464(10) 0.094(3) Uani 1 1 d DU . .
C112 C 2.0340(8) 0.7588(3) 1.9833(7) 0.065(2) Uani 1 1 d U . .
C113 C 1.9595(8) 0.7838(4) 2.0261(7) 0.077(3) Uani 1 1 d U . .
H11A H 1.8884 0.7709 2.0276 0.092 Uiso 1 1 calc R . .
C114 C 1.9872(8) 0.8272(3) 2.0666(7) 0.064(2) Uani 1 1 d U . .
C115 C 1.8997(10) 0.8522(5) 2.1133(10) 0.093(3) Uani 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O3 117.9(2) . . ?
O5 Er1 O6 73.1(2) . . ?
O3 Er1 O6 73.1(2) . . ?
O5 Er1 O4 75.4(2) . . ?
O3 Er1 O4 73.2(2) . . ?
O6 Er1 O4 114.0(2) . . ?
O5 Er1 O2 82.3(2) . . ?
O3 Er1 O2 137.3(2) . . ?
O6 Er1 O2 148.6(2) . . ?
O4 Er1 O2 77.1(2) . . ?
O5 Er1 O1 148.5(2) . . ?
O3 Er1 O1 73.4(2) . . ?
O6 Er1 O1 136.8(2) . . ?
O4 Er1 O1 81.0(2) . . ?
O2 Er1 O1 72.2(2) . . ?
O5 Er1 N2 133.5(2) . . ?
O3 Er1 N2 83.5(2) . . ?
O6 Er1 N2 75.4(2) . . ?
O4 Er1 N2 150.0(2) . . ?
O2 Er1 N2 110.4(2) . . ?
O1 Er1 N2 74.3(2) . . ?
O5 Er1 N1 78.7(2) . . ?
O3 Er1 N1 144.9(2) . . ?
O6 Er1 N1 84.2(2) . . ?
O4 Er1 N1 141.6(2) . . ?
O2 Er1 N1 71.8(2) . . ?
O1 Er1 N1 109.4(2) . . ?
N2 Er1 N1 64.8(2) . . ?
C1 Au1 P1 174.3(3) . . ?
C61 Fe1 C61 180.000(4) 3_969 . ?
C61 Fe1 C65 40.9(4) 3_969 3_969 ?
C61 Fe1 C65 139.1(4) . 3_969 ?
C61 Fe1 C65 139.1(4) 3_969 . ?
C61 Fe1 C65 40.9(4) . . ?
C65 Fe1 C65 180.000(4) 3_969 . ?
C61 Fe1 C63 68.7(4) 3_969 3_969 ?
C61 Fe1 C63 111.3(4) . 3_969 ?
C65 Fe1 C63 66.3(5) 3_969 3_969 ?
C65 Fe1 C63 113.7(5) . 3_969 ?
C61 Fe1 C63 111.3(4) 3_969 . ?
C61 Fe1 C63 68.7(4) . . ?
C65 Fe1 C63 113.7(5) 3_969 . ?
C65 Fe1 C63 66.3(5) . . ?
C63 Fe1 C63 180.000(7) 3_969 . ?
C61 Fe1 C62 138.5(4) 3_969 . ?
C61 Fe1 C62 41.5(4) . . ?
C65 Fe1 C62 111.0(5) 3_969 . ?
C65 Fe1 C62 69.0(5) . . ?
C63 Fe1 C62 137.9(5) 3_969 . ?
C63 Fe1 C62 42.1(5) . . ?
C61 Fe1 C62 41.5(4) 3_969 3_969 ?
C61 Fe1 C62 138.5(4) . 3_969 ?
C65 Fe1 C62 69.0(5) 3_969 3_969 ?
C65 Fe1 C62 111.0(5) . 3_969 ?
C63 Fe1 C62 42.1(5) 3_969 3_969 ?
C63 Fe1 C62 137.9(5) . 3_969 ?
C62 Fe1 C62 180.000(4) . 3_969 ?
C61 Fe1 C64 68.5(4) 3_969 3_969 ?
C61 Fe1 C64 111.5(4) . 3_969 ?
C65 Fe1 C64 39.8(4) 3_969 3_969 ?
C65 Fe1 C64 140.2(4) . 3_969 ?
C63 Fe1 C64 38.8(6) 3_969 3_969 ?
C63 Fe1 C64 141.2(6) . 3_969 ?
C62 Fe1 C64 110.9(6) . 3_969 ?
C62 Fe1 C64 69.1(6) 3_969 3_969 ?
C61 Fe1 C64 111.5(4) 3_969 . ?
C61 Fe1 C64 68.5(4) . . ?
C65 Fe1 C64 140.2(4) 3_969 . ?
C65 Fe1 C64 39.8(4) . . ?
C63 Fe1 C64 141.2(6) 3_969 . ?
C63 Fe1 C64 38.8(6) . . ?
C62 Fe1 C64 69.1(6) . . ?
C62 Fe1 C64 110.9(6) 3_969 . ?
C64 Fe1 C64 180.0(5) 3_969 . ?
C61 P1 C41 103.2(3) . . ?
C61 P1 C51 104.5(4) . . ?
C41 P1 C51 105.6(4) . . ?
C61 P1 Au1 110.6(3) . . ?
C41 P1 Au1 117.3(3) . . ?
C51 P1 Au1 114.3(3) . . ?
C102 O1 Er1 132.1(6) . . ?
C104 O2 Er1 133.1(6) . . ?
C107 O3 Er1 133.3(6) . . ?
C109 O4 Er1 134.1(6) . . ?
C112 O5 Er1 136.2(6) . . ?
C114 O6 Er1 135.8(6) . . ?
C16 N1 C12 119.6(7) . . ?
C16 N1 Er1 119.8(6) . . ?
C12 N1 Er1 120.5(5) . . ?
C26 N2 C22 118.6(8) . . ?
C26 N2 Er1 119.9(6) . . ?
C22 N2 Er1 121.3(5) . . ?
C2 C1 Au1 172.8(8) . . ?
C1 C2 C15 176.1(10) . . ?
N1 C12 C13 121.2(8) . . ?
N1 C12 C22 116.8(7) . . ?
C13 C12 C22 122.0(7) . . ?
C14 C13 C12 118.7(8) . . ?
C13 C14 C15 120.3(8) . . ?
C14 C15 C16 116.5(8) . . ?
C14 C15 C2 123.3(8) . . ?
C16 C15 C2 120.1(8) . . ?
N1 C16 C15 123.7(8) . . ?
N2 C22 C23 120.8(8) . . ?
N2 C22 C12 116.3(7) . . ?
C23 C22 C12 122.9(8) . . ?
C24 C23 C22 119.3(9) . . ?
C25 C24 C23 119.4(9) . . ?
C26 C25 C24 119.3(9) . . ?
N2 C26 C25 122.5(10) . . ?
C42 C41 C46 118.0(8) . . ?
C42 C41 P1 122.3(6) . . ?
C46 C41 P1 119.5(6) . . ?
C41 C42 C43 121.7(9) . . ?
C44 C43 C42 119.1(11) . . ?
C43 C44 C45 120.0(10) . . ?
C44 C45 C46 121.2(10) . . ?
C45 C46 C41 119.8(9) . . ?
C52 C51 C56 120.7(8) . . ?
C52 C51 P1 120.0(7) . . ?
C56 C51 P1 119.1(6) . . ?
C51 C52 C53 118.7(9) . . ?
C54 C53 C52 118.5(10) . . ?
C55 C54 C53 121.9(10) . . ?
C54 C55 C56 120.4(10) . . ?
C55 C56 C51 119.8(9) . . ?
C65 C61 C62 108.1(8) . . ?
C65 C61 P1 129.5(7) . . ?
C62 C61 P1 122.2(8) . . ?
C65 C61 Fe1 70.4(5) . . ?
C62 C61 Fe1 70.4(5) . . ?
P1 C61 Fe1 128.0(4) . . ?
C61 C62 C63 103.8(12) . . ?
C61 C62 Fe1 68.1(5) . . ?
C63 C62 Fe1 68.7(7) . . ?
C64 C63 C62 110.4(11) . . ?
C64 C63 Fe1 70.9(8) . . ?
C62 C63 Fe1 69.2(5) . . ?
C63 C64 C65 108.6(12) . . ?
C63 C64 Fe1 70.4(8) . . ?
C65 C64 Fe1 69.8(6) . . ?
C64 C65 C61 109.1(11) . . ?
C64 C65 Fe1 70.5(7) . . ?
C61 C65 Fe1 68.7(5) . . ?
F1 C101 F2 103.4(13) . . ?
F1 C101 F3 106.6(13) . . ?
F2 C101 F3 102.7(12) . . ?
F1 C101 C102 113.5(10) . . ?
F2 C101 C102 113.7(10) . . ?
F3 C101 C102 115.6(10) . . ?
O1 C102 C103 130.1(8) . . ?
O1 C102 C101 113.7(9) . . ?
C103 C102 C101 116.2(8) . . ?
C102 C103 C104 117.0(9) . . ?
O2 C104 C103 130.5(9) . . ?
O2 C104 C105 113.7(8) . . ?
C103 C104 C105 115.8(8) . . ?
F4' C105 F5 122.3(18) . . ?
F4' C105 F4 57.3(12) . . ?
F5 C105 F4 109.3(14) . . ?
F4' C105 F5' 115.1(17) . . ?
F5 C105 F5' 46.5(11) . . ?
F4 C105 F5' 69.6(12) . . ?
F4' C105 F6 43.8(11) . . ?
F5 C105 F6 111.1(15) . . ?
F4 C105 F6 101.1(12) . . ?
F5' C105 F6 142.2(15) . . ?
F4' C105 F6' 107.2(15) . . ?
F5 C105 F6' 51.6(12) . . ?
F4 C105 F6' 147.6(14) . . ?
F5' C105 F6' 98.1(12) . . ?
F6 C105 F6' 69.8(12) . . ?
F4' C105 C104 119.0(15) . . ?
F5 C105 C104 118.4(13) . . ?
F4 C105 C104 108.1(13) . . ?
F5' C105 C104 110.4(13) . . ?
F6 C105 C104 107.4(11) . . ?
F6' C105 C104 104.2(13) . . ?
F8 C106 F9 106.7(12) . . ?
F8 C106 F7 107.3(13) . . ?
F9 C106 F7 106.0(12) . . ?
F8 C106 C107 114.0(11) . . ?
F9 C106 C107 110.2(10) . . ?
F7 C106 C107 112.3(10) . . ?
O3 C107 C108 128.5(9) . . ?
O3 C107 C106 114.5(9) . . ?
C108 C107 C106 116.9(9) . . ?
C109 C108 C107 120.6(9) . . ?
O4 C109 C108 127.8(9) . . ?
O4 C109 C110 112.1(10) . . ?
C108 C109 C110 120.1(10) . . ?
F11 C110 F10 108.2(16) . . ?
F11 C110 F12 106.4(13) . . ?
F10 C110 F12 100.4(13) . . ?
F11 C110 C109 115.7(11) . . ?
F10 C110 C109 111.6(10) . . ?
F12 C110 C109 113.3(12) . . ?
F15 C111 F14 106.5(11) . . ?
F15 C111 F13 107.3(11) . . ?
F14 C111 F13 102.7(10) . . ?
F15 C111 C112 117.1(10) . . ?
F14 C111 C112 110.9(10) . . ?
F13 C111 C112 111.2(10) . . ?
O5 C112 C113 125.8(9) . . ?
O5 C112 C111 116.3(8) . . ?
C113 C112 C111 117.9(9) . . ?
C114 C113 C112 122.5(9) . . ?
O6 C114 C113 125.8(8) . . ?
O6 C114 C115 115.1(9) . . ?
C113 C114 C115 119.0(9) . . ?
F17 C115 F16 104.1(14) . . ?
F17 C115 F18 111.1(12) . . ?
F16 C115 F18 100.8(11) . . ?
F17 C115 C114 117.2(10) . . ?
F16 C115 C114 112.4(11) . . ?
F18 C115 C114 110.0(12) . . ?
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
Er1 O5 2.300(6) . ?
Er1 O3 2.303(6) . ?
Er1 O6 2.310(6) . ?
Er1 O4 2.312(7) . ?
Er1 O2 2.328(6) . ?
Er1 O1 2.352(6) . ?
Er1 N2 2.486(7) . ?
Er1 N1 2.510(7) . ?
Au1 C1 1.985(8) . ?
Au1 P1 2.281(2) . ?
Fe1 C61 2.025(7) 3_969 ?
Fe1 C61 2.025(7) . ?
Fe1 C65 2.047(10) 3_969 ?
Fe1 C65 2.047(10) . ?
Fe1 C63 2.050(11) 3_969 ?
Fe1 C63 2.050(11) . ?
Fe1 C62 2.056(10) . ?
Fe1 C62 2.056(10) 3_969 ?
Fe1 C64 2.056(12) 3_969 ?
Fe1 C64 2.056(12) . ?
P1 C61 1.788(8) . ?
P1 C41 1.807(8) . ?
P1 C51 1.818(8) . ?
F1 C101 1.241(15) . ?
F2 C101 1.247(14) . ?
F3 C101 1.285(13) . ?
F4 C105 1.356(19) . ?
F4' C105 1.136(19) . ?
F5 C105 1.233(16) . ?
F5' C105 1.37(2) . ?
F6 C105 1.370(17) . ?
F6' C105 1.46(2) . ?
F7 C106 1.297(15) . ?
F8 C106 1.277(13) . ?
F9 C106 1.293(14) . ?
F10 C110 1.264(15) . ?
F11 C110 1.214(14) . ?
F12 C110 1.270(16) . ?
F13 C111 1.325(14) . ?
F14 C111 1.322(14) . ?
F15 C111 1.279(12) . ?
F16 C115 1.257(15) . ?
F17 C115 1.160(15) . ?
F18 C115 1.263(16) . ?
O1 C102 1.243(10) . ?
O2 C104 1.235(10) . ?
O02 O02 1.14(7) 2_958 ?
O3 C107 1.264(11) . ?
O4 C109 1.275(11) . ?
O5 C112 1.235(10) . ?
O6 C114 1.237(11) . ?
N1 C16 1.318(10) . ?
N1 C12 1.336(10) . ?
N2 C26 1.345(11) . ?
N2 C22 1.346(11) . ?
C1 C2 1.207(11) . ?
C2 C15 1.450(11) . ?
C12 C13 1.404(12) . ?
C12 C22 1.479(11) . ?
C13 C14 1.381(12) . ?
C14 C15 1.389(12) . ?
C15 C16 1.406(12) . ?
C22 C23 1.386(11) . ?
C23 C24 1.369(13) . ?
C24 C25 1.365(15) . ?
C25 C26 1.354(14) . ?
C41 C42 1.370(12) . ?
C41 C46 1.385(12) . ?
C42 C43 1.401(14) . ?
C43 C44 1.344(16) . ?
C44 C45 1.374(16) . ?
C45 C46 1.374(15) . ?
C51 C52 1.376(12) . ?
C51 C56 1.416(12) . ?
C52 C53 1.430(14) . ?
C53 C54 1.406(16) . ?
C54 C55 1.346(14) . ?
C55 C56 1.376(13) . ?
C61 C65 1.424(13) . ?
C61 C62 1.445(13) . ?
C62 C63 1.476(18) . ?
C63 C64 1.36(2) . ?
C64 C65 1.395(15) . ?
C101 C102 1.523(12) . ?
C102 C103 1.383(13) . ?
C103 C104 1.402(13) . ?
C104 C105 1.545(15) . ?
C106 C107 1.514(14) . ?
C107 C108 1.374(14) . ?
C108 C109 1.358(14) . ?
C109 C110 1.520(14) . ?
C111 C112 1.497(14) . ?
C112 C113 1.395(13) . ?
C113 C114 1.386(14) . ?
C114 C115 1.545(14) . ?
