#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:18:02 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705713.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_7705713
loop_
_publ_author_name
'Koehne, Ingo'
'Lik, Artur'
'Gerstel, Miriam'
'Bruhn, Clemens'
'Reithmaier, Johann Peter'
'Benyoucef, Mohamed'
'Pietschnig, Rudolf'
_publ_section_title
;
 Functionalised phosphonate ester supported lanthanide (Ln = La, Nd, Dy,
 Er) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16683
_journal_page_last               16692
_journal_paper_doi               10.1039/d0dt03047c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C39 H50 Br3 Cl2 Er F12 O10 P3, Cl'
_chemical_formula_sum            'C39 H50 Br3 Cl3 Er F12 O10 P3'
_chemical_formula_weight         1513.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                111.069(10)
_cell_angle_beta                 110.094(11)
_cell_angle_gamma                91.110(12)
_cell_formula_units_Z            2
_cell_length_a                   13.3443(19)
_cell_length_b                   14.464(2)
_cell_length_c                   16.184(2)
_cell_measurement_reflns_used    18972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.46
_cell_volume                     2700.8(7)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Mercury (P. A. Wood et al., 2020)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
 203 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18654
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.829
_diffrn_reflns_theta_min         1.455
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.102
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       block
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0594
_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)+(0.0750P)²+13.7578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7205
_reflns_number_total             10143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           i3071
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_database_code               7705713
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.791
_shelx_estimated_absorpt_t_min   0.661
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C26, C24, C25, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3.a Rotating group:
 O10(H10D,H10E)
3.b Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C21(H21), C24(H24), C34(H34), C37(H37)
3.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B), C33(H33A,H33B)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
C1 C -0.0450(8) 0.1705(7) 0.3234(6) 0.034(2) Uani 1 1 d . . . . .
C2 C -0.1221(8) 0.1076(7) 0.2406(7) 0.037(2) Uani 1 1 d . . . . .
C3 C -0.1002(9) 0.0656(7) 0.1600(7) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.0019(9) 0.0891(8) 0.1653(7) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.0785(7) 0.1528(7) 0.2481(7) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.0574(8) 0.1961(6) 0.3292(6) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.1410(8) 0.2693(7) 0.4189(7) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.1045 0.3167 0.4555 0.044 Uiso 1 1 calc R . . . .
H7B H 0.1868 0.3085 0.4021 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3243(7) 0.0589(6) 0.4472(7) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.3591 0.0821 0.5182 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2503(9) -0.0385(7) 0.4061(7) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.2918 -0.0896 0.4208 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.2156 -0.0596 0.3367 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.1948 -0.0302 0.4340 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.4085(8) 0.0545(8) 0.4048(8) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.4588 0.1182 0.4385 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.3736 0.0427 0.3370 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.4484 -0.0004 0.4111 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.1561(9) 0.1962(8) 0.6228(7) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.2322 0.2129 0.6703 0.051 Uiso 1 1 calc R . . . .
C12 C 0.1033(11) 0.2864(9) 0.6414(9) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.1037 0.3098 0.7064 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.0285 0.2697 0.5954 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.1428 0.3395 0.6348 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.0975(10) 0.1133(9) 0.6282(9) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.0245 0.0941 0.5789 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.0930 0.1346 0.6914 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.1359 0.0557 0.6180 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.8903(7) 0.7527(6) 1.0094(6) 0.0307(19) Uani 1 1 d . . . . .
C15 C 0.9907(9) 0.8034(7) 1.0728(7) 0.039(2) Uani 1 1 d . . . . .
C16 C 1.0740(8) 0.8032(7) 1.0436(6) 0.034(2) Uani 1 1 d . . . . .
C17 C 1.0549(8) 0.7526(8) 0.9490(7) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.9537(8) 0.7038(7) 0.8869(6) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.8680(8) 0.7009(7) 0.9138(7) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.7593(7) 0.6446(6) 0.8450(6) 0.0278(18) Uani 1 1 d . . . . .
H20A H 0.7492 0.6434 0.7811 0.033 Uiso 1 1 calc R . . . .
H20B H 0.7035 0.6797 0.8651 0.033 Uiso 1 1 calc R . . . .
C21 C 0.8184(8) 0.3873(7) 0.7203(7) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.7404 0.3695 0.6770 0.042 Uiso 1 1 calc R . . . .
C22 C 0.8550(10) 0.2995(8) 0.7430(9) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.9317 0.3168 0.7848 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.8449 0.2423 0.6838 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.8125 0.2818 0.7755 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.8824(8) 0.4212(7) 0.6762(7) 0.039(2) Uani 1 1 d . . . . .
H23A H 0.8509 0.4741 0.6565 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.8825 0.3645 0.6201 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.9568 0.4476 0.7223 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.7901(10) 0.4578(9) 0.9797(9) 0.0585(18) Uani 1 1 d . U . . .
H24 H 0.8161 0.4036 0.9370 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6976(11) 0.4161(11) 0.9818(10) 0.076(3) Uani 1 1 d . U . . .
H25A H 0.6803 0.4634 1.0341 0.091 Uiso 1 1 calc GR . . . .
H25B H 0.7093 0.3537 0.9920 0.091 Uiso 1 1 calc GR . . . .
H25C H 0.6374 0.4016 0.9210 0.091 Uiso 1 1 calc GR . . . .
C26 C 0.8799(11) 0.5061(11) 1.0741(9) 0.075(3) Uani 1 1 d . U . . .
H26A H 0.9140 0.4542 1.0940 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.8516 0.5470 1.1213 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.9337 0.5489 1.0692 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.5237(7) 0.8515(8) 0.7579(6) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.5121(8) 0.9511(7) 0.7845(7) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.4264(9) 0.9820(7) 0.7320(7) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.3524(8) 0.9094(8) 0.6515(7) 0.039(2) Uani 1 1 d . . . . .
C31 C 0.3638(8) 0.8124(7) 0.6270(6) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.4473(8) 0.7793(7) 0.6781(7) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.4564(7) 0.6722(7) 0.6527(7) 0.035(2) Uani 1 1 d . . . . .
H33A H 0.5331 0.6643 0.6660 0.042 Uiso 1 1 calc R . . . .
H33B H 0.4151 0.6348 0.5835 0.042 Uiso 1 1 calc R . . . .
C34 C 0.1961(8) 0.5610(7) 0.6478(7) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.2184 0.4959 0.6497 0.042 Uiso 1 1 calc R . . . .
C35 C 0.1538(8) 0.5522(9) 0.5478(7) 0.046(3) Uani 1 1 d . . . . .
H35A H 0.1241 0.6128 0.5446 0.056 Uiso 1 1 calc GR . . . .
H35B H 0.0967 0.4934 0.5087 0.056 Uiso 1 1 calc GR . . . .
H35C H 0.2125 0.5445 0.5237 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.1184(9) 0.5888(9) 0.6972(8) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.1551 0.6013 0.7650 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.0574 0.5337 0.6679 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.0918 0.6496 0.6911 0.061 Uiso 1 1 calc GR . . . .
C37 C 0.4460(8) 0.6890(7) 0.9023(6) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.3845 0.6335 0.8781 0.044 Uiso 1 1 calc R . . . .
C38 C 0.4118(11) 0.7862(9) 0.9417(9) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.4717 0.8407 0.9645 0.074 Uiso 1 1 calc GR . . . .
H38B H 0.3913 0.7885 0.9949 0.074 Uiso 1 1 calc GR . . . .
H38C H 0.3497 0.7939 0.8917 0.074 Uiso 1 1 calc GR . . . .
C39 C 0.5419(10) 0.6702(11) 0.9700(8) 0.060(3) Uani 1 1 d . . . . .
H39A H 0.5232 0.6604 1.0201 0.072 Uiso 1 1 calc GR . . . .
H39B H 0.6000 0.7279 0.9991 0.072 Uiso 1 1 calc GR . . . .
H39C H 0.5663 0.6099 0.9359 0.072 Uiso 1 1 calc GR . . . .
Br1 Br -0.20725(10) -0.01284(9) 0.04299(8) 0.0573(3) Uani 1 1 d . . . . .
Br2 Br 1.21180(10) 0.86656(10) 1.12833(8) 0.0624(4) Uani 1 1 d . . . . .
Br3 Br 0.41396(11) 1.11618(8) 0.76861(9) 0.0580(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5662(2) 0.21854(18) 0.6581(2) 0.0518(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4103(2) 0.3691(2) 0.81054(18) 0.0523(7) Uani 1 1 d . . . . .
Cl3 Cl 0.32812(18) 0.44125(17) 0.40899(16) 0.0345(5) Uani 1 1 d . . . . .
Er1 Er 0.47456(3) 0.37081(3) 0.68102(3) 0.02569(13) Uani 1 1 d . . . . .
F1 F -0.0709(5) 0.2077(5) 0.3998(4) 0.0485(15) Uani 1 1 d . . . . .
F2 F -0.2206(5) 0.0881(5) 0.2370(5) 0.0580(17) Uani 1 1 d . . . . .
F3 F 0.0287(5) 0.0524(5) 0.0892(4) 0.0568(17) Uani 1 1 d . . . . .
F4 F 0.1750(4) 0.1772(5) 0.2489(4) 0.0452(14) Uani 1 1 d . . . . .
F5 F 0.8116(4) 0.7556(4) 1.0428(4) 0.0396(13) Uani 1 1 d . . . . .
F6 F 1.0051(5) 0.8525(4) 1.1641(4) 0.0477(14) Uani 1 1 d . . . . .
F7 F 1.1337(5) 0.7491(5) 0.9157(4) 0.0504(15) Uani 1 1 d . . . . .
F8 F 0.9402(5) 0.6561(4) 0.7946(4) 0.0403(13) Uani 1 1 d . . . . .
F9 F 0.6113(4) 0.8282(4) 0.8102(4) 0.0425(13) Uani 1 1 d . . . . .
F10 F 0.5871(5) 1.0171(4) 0.8629(4) 0.0508(15) Uani 1 1 d . . . . .
F11 F 0.2667(5) 0.9355(5) 0.5977(4) 0.0549(16) Uani 1 1 d . . . . .
F12 F 0.2868(5) 0.7453(4) 0.5487(4) 0.0456(14) Uani 1 1 d . . . . .
O1 O 0.2580(5) 0.1304(4) 0.4215(4) 0.0311(13) Uani 1 1 d . . . . .
O2 O 0.1565(5) 0.1599(5) 0.5264(4) 0.0344(14) Uani 1 1 d . . . . .
O3 O 0.3158(5) 0.2896(4) 0.5730(4) 0.0315(13) Uani 1 1 d . . . . .
O4 O 0.8318(5) 0.4694(4) 0.8101(4) 0.0322(14) Uani 1 1 d . . . . .
O5 O 0.7693(5) 0.5360(5) 0.9421(4) 0.0365(12) Uani 1 1 d . U . . .
O6 O 0.6338(5) 0.4672(4) 0.7729(4) 0.0307(13) Uani 1 1 d . . . . .
O7 O 0.2892(5) 0.6394(4) 0.7022(4) 0.0310(14) Uani 1 1 d . . . . .
O8 O 0.4744(5) 0.6888(5) 0.8226(4) 0.0318(14) Uani 1 1 d . . . . .
O9 O 0.4128(5) 0.5150(4) 0.6936(5) 0.0363(15) Uani 1 1 d . . . . .
O10 O 0.5030(5) 0.3922(5) 0.5571(4) 0.0347(14) Uani 1 1 d . . . . .
H10D H 0.5738 0.4191 0.5709 0.052 Uiso 1 1 d GR . . . .
H10E H 0.4548 0.4170 0.5092 0.052 Uiso 1 1 d GR . . . .
P1 P 0.22595(18) 0.21393(17) 0.49347(16) 0.0293(5) Uani 1 1 d . . . . .
P2 P 0.74176(18) 0.52071(17) 0.83750(16) 0.0274(5) Uani 1 1 d . . . . .
P3 P 0.40640(19) 0.62056(17) 0.71802(16) 0.0283(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.4(8) . . ?
F1 C1 C2 118.2(9) . . ?
F1 C1 C6 120.4(9) . . ?
C1 C2 C3 121.1(9) . . ?
F2 C2 C1 119.6(9) . . ?
F2 C2 C3 119.3(9) . . ?
C2 C3 C4 118.1(9) . . ?
C2 C3 Br1 121.9(8) . . ?
C4 C3 Br1 119.8(8) . . ?
C5 C4 C3 120.7(9) . . ?
F3 C4 C3 121.5(9) . . ?
F3 C4 C5 117.8(9) . . ?
C4 C5 C6 121.8(9) . . ?
F4 C5 C4 118.7(9) . . ?
F4 C5 C6 119.4(9) . . ?
C1 C6 C7 121.7(8) . . ?
C5 C6 C1 116.9(9) . . ?
C5 C6 C7 121.4(9) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 P1 114.4(7) . . ?
H7A C7 H7B 107.6 . . ?
P1 C7 H7A 108.7 . . ?
P1 C7 H7B 108.7 . . ?
C9 C8 H8 110.3 . . ?
C9 C8 C10 113.1(8) . . ?
C10 C8 H8 110.3 . . ?
O1 C8 H8 110.3 . . ?
O1 C8 C9 106.5(8) . . ?
O1 C8 C10 106.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 109.5 . . ?
C13 C11 H11 109.5 . . ?
C13 C11 C12 111.5(10) . . ?
O2 C11 H11 109.5 . . ?
O2 C11 C12 110.5(9) . . ?
O2 C11 C13 106.2(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.6(9) . . ?
F5 C14 C15 117.8(8) . . ?
F5 C14 C19 119.6(8) . . ?
C16 C15 C14 120.7(9) . . ?
F6 C15 C14 118.7(9) . . ?
F6 C15 C16 120.6(9) . . ?
C15 C16 C17 118.3(9) . . ?
C15 C16 Br2 121.7(7) . . ?
C17 C16 Br2 119.9(7) . . ?
C18 C17 C16 119.9(9) . . ?
F7 C17 C16 121.3(9) . . ?
F7 C17 C18 118.7(9) . . ?
C17 C18 C19 123.5(9) . . ?
F8 C18 C17 116.9(8) . . ?
F8 C18 C19 119.7(8) . . ?
C14 C19 C20 122.8(8) . . ?
C18 C19 C14 114.9(9) . . ?
C18 C19 C20 122.3(8) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 P2 112.0(6) . . ?
H20A C20 H20B 107.9 . . ?
P2 C20 H20A 109.2 . . ?
P2 C20 H20B 109.2 . . ?
C22 C21 H21 109.6 . . ?
C23 C21 H21 109.6 . . ?
C23 C21 C22 112.4(8) . . ?
O4 C21 H21 109.6 . . ?
O4 C21 C22 107.5(8) . . ?
O4 C21 C23 108.0(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 114.9(12) . . ?
C25 C24 O5 111.6(10) . . ?
C26 C24 H24 108.3 . . ?
O5 C24 H24 108.3 . . ?
O5 C24 C26 105.2(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 120.8(9) . . ?
F9 C27 C28 117.9(9) . . ?
F9 C27 C32 121.3(9) . . ?
C29 C28 C27 121.7(9) . . ?
F10 C28 C27 118.1(9) . . ?
F10 C28 C29 120.2(9) . . ?
C28 C29 C30 116.8(9) . . ?
C28 C29 Br3 120.7(8) . . ?
C30 C29 Br3 122.5(8) . . ?
C31 C30 C29 121.0(10) . . ?
F11 C30 C29 119.3(9) . . ?
F11 C30 C31 119.7(9) . . ?
C30 C31 C32 123.6(9) . . ?
F12 C31 C30 117.6(9) . . ?
F12 C31 C32 118.8(9) . . ?
C27 C32 C33 120.8(9) . . ?
C31 C32 C27 116.2(9) . . ?
C31 C32 C33 123.0(9) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 P3 111.7(6) . . ?
H33A C33 H33B 108.0 . . ?
P3 C33 H33A 109.3 . . ?
P3 C33 H33B 109.3 . . ?
C35 C34 H34 109.1 . . ?
C35 C34 C36 114.4(9) . . ?
C36 C34 H34 109.1 . . ?
O7 C34 H34 109.1 . . ?
O7 C34 C35 109.0(8) . . ?
O7 C34 C36 106.0(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37 109.3 . . ?
C38 C37 C39 114.6(10) . . ?
C39 C37 H37 109.3 . . ?
O8 C37 H37 109.3 . . ?
O8 C37 C38 107.3(8) . . ?
O8 C37 C39 106.9(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl1 Er1 Cl2 100.36(10) . . ?
O3 Er1 Cl1 95.13(17) . . ?
O3 Er1 Cl2 89.57(17) . . ?
O3 Er1 O6 169.6(2) . . ?
O3 Er1 O9 89.4(2) . . ?
O3 Er1 O10 84.6(2) . . ?
O6 Er1 Cl1 89.57(17) . . ?
O6 Er1 Cl2 98.68(16) . . ?
O6 Er1 O9 84.7(2) . . ?
O6 Er1 O10 86.1(2) . . ?
O9 Er1 Cl1 170.56(18) . . ?
O9 Er1 Cl2 87.95(18) . . ?
O9 Er1 O10 81.0(2) . . ?
O10 Er1 Cl1 91.19(18) . . ?
O10 Er1 Cl2 167.48(17) . . ?
C8 O1 P1 122.9(6) . . ?
C11 O2 P1 124.5(6) . . ?
P1 O3 Er1 164.8(4) . . ?
C21 O4 P2 126.5(6) . . ?
C24 O5 P2 125.3(7) . . ?
P2 O6 Er1 172.9(4) . . ?
C34 O7 P3 123.6(5) . . ?
C37 O8 P3 122.4(6) . . ?
P3 O9 Er1 162.9(4) . . ?
Er1 O10 H10D 114.9 . . ?
Er1 O10 H10E 128.4 . . ?
H10D O10 H10E 106.2 . . ?
O1 P1 C7 101.5(4) . . ?
O1 P1 O2 105.6(3) . . ?
O2 P1 C7 109.0(4) . . ?
O3 P1 C7 110.8(4) . . ?
O3 P1 O1 115.8(4) . . ?
O3 P1 O2 113.4(4) . . ?
O4 P2 C20 108.1(4) . . ?
O5 P2 C20 102.4(4) . . ?
O5 P2 O4 105.5(4) . . ?
O6 P2 C20 111.8(4) . . ?
O6 P2 O4 113.4(3) . . ?
O6 P2 O5 114.8(4) . . ?
O7 P3 C33 108.9(4) . . ?
O8 P3 C33 102.9(4) . . ?
O8 P3 O7 105.7(3) . . ?
O9 P3 C33 112.9(4) . . ?
O9 P3 O7 111.1(4) . . ?
O9 P3 O8 114.7(4) . . ?
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
C1 C2 1.350(13) . ?
C1 C6 1.371(13) . ?
C1 F1 1.326(10) . ?
C2 C3 1.362(14) . ?
C2 F2 1.316(11) . ?
C3 C4 1.364(15) . ?
C3 Br1 1.856(10) . ?
C4 C5 1.351(14) . ?
C4 F3 1.330(11) . ?
C5 C6 1.367(13) . ?
C5 F4 1.322(10) . ?
C6 C7 1.485(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 P1 1.782(10) . ?
C8 H8 1.0000 . ?
C8 C9 1.491(12) . ?
C8 C10 1.496(12) . ?
C8 O1 1.455(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.480(14) . ?
C11 C13 1.463(15) . ?
C11 O2 1.459(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.364(14) . ?
C14 C19 1.373(13) . ?
C14 F5 1.331(10) . ?
C15 C16 1.348(13) . ?
C15 F6 1.331(11) . ?
C16 C17 1.365(13) . ?
C16 Br2 1.844(9) . ?
C17 C18 1.361(14) . ?
C17 F7 1.331(11) . ?
C18 C19 1.361(13) . ?
C18 F8 1.345(10) . ?
C19 C20 1.483(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 P2 1.757(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.490(14) . ?
C21 C23 1.462(13) . ?
C21 O4 1.458(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.380(17) . ?
C24 C26 1.484(17) . ?
C24 O5 1.455(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.376(14) . ?
C27 C32 1.372(13) . ?
C27 F9 1.318(11) . ?
C28 C29 1.362(15) . ?
C28 F10 1.321(11) . ?
C29 C30 1.367(14) . ?
C29 Br3 1.843(10) . ?
C30 C31 1.342(14) . ?
C30 F11 1.333(12) . ?
C31 C32 1.353(13) . ?
C31 F12 1.336(11) . ?
C32 C33 1.471(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 P3 1.775(9) . ?
C34 H34 1.0000 . ?
C34 C35 1.474(14) . ?
C34 C36 1.493(13) . ?
C34 O7 1.443(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.474(14) . ?
C37 C39 1.475(15) . ?
C37 O8 1.463(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cl1 Er1 2.512(2) . ?
Cl2 Er1 2.530(2) . ?
Er1 O3 2.192(6) . ?
Er1 O6 2.212(6) . ?
Er1 O9 2.224(6) . ?
Er1 O10 2.286(6) . ?
O1 P1 1.533(6) . ?
O2 P1 1.537(7) . ?
O3 P1 1.473(6) . ?
O4 P2 1.535(6) . ?
O5 P2 1.534(6) . ?
O6 P2 1.452(6) . ?
O7 P3 1.542(6) . ?
O8 P3 1.540(6) . ?
O9 P3 1.445(6) . ?
O10 H10D 0.9338 . ?
O10 H10E 1.0058 . ?
