#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:18:02 +0100 (jue 07 de ene de 2021) $
#$Revision: 260749 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705718.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_7705718
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         'C63 H74 Br3 Cl3 Nd O10 P3'
_chemical_formula_sum            'C63 H74 Br3 Cl3 Nd O10 P3'
_chemical_formula_weight         1574.45
_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             2020-04-08
_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                103.591(4)
_cell_angle_beta                 100.785(4)
_cell_angle_gamma                111.726(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6169(7)
_cell_length_b                   15.8635(9)
_cell_length_c                   17.6449(8)
_cell_measurement_reflns_used    21648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.25
_cell_volume                     3279.2(3)
_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      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26012
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.851
_diffrn_reflns_theta_min         1.246
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.4904
_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    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         13831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0477
_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)+(0.0360P)²+12.2600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9355
_reflns_number_total             13831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           i2983
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_database_code               7705718
_shelx_shelxl_version_number     2017/1
_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   0.945
_shelx_estimated_absorpt_t_min   0.558
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{O10, H10A, H10B} sigma for 1-2: 0.02, 1-3: 0.04
as
{Nd1, C1, Br1}
3.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16), C40(H40), C37(H37), C58(H58), C61(H61)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C25(H25), C26(H26), C32(H32), C33(H33), C27(H27), C28(H28), C34(H34), C35(H35),
  C53(H53), C54(H54), C55(H55), C56(H56), C49(H49), C48(H48), C47(H47), C46(H46)
3.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C42(H42A,H42B,H42C)
;
_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
Nd1 Nd 0.18919(2) 0.49388(2) 0.62227(2) 0.01703(8) Uani 1 1 d D . . . .
C1 C 0.1450(5) 0.5550(4) 0.8668(3) 0.0226(12) Uani 1 1 d D . . . .
H1A H 0.064115 0.514934 0.842036 0.027 Uiso 1 1 calc R . . . .
H1B H 0.181901 0.513115 0.851363 0.027 Uiso 1 1 calc R . . . .
Br1 Br 0.21907(6) 0.63138(5) 1.23946(4) 0.03970(17) Uani 1 1 d D . . . .
O1 O 0.1881(3) 0.6090(3) 0.7366(2) 0.0211(8) Uani 1 1 d . . . . .
P1 P 0.18502(12) 0.64711(10) 0.82087(8) 0.0182(3) Uani 1 1 d . . . . .
Cl1 Cl -0.02440(11) 0.39606(11) 0.62178(9) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.3011(3) 0.7274(3) 0.8742(2) 0.0203(8) Uani 1 1 d . . . . .
P2 P 0.44959(11) 0.70638(10) 0.65642(8) 0.0195(3) Uani 1 1 d . . . . .
Br2 Br 0.89240(5) 1.11074(5) 0.97618(4) 0.03340(15) Uani 1 1 d . . . . .
C2 C 0.1700(5) 0.5861(4) 0.9595(3) 0.0233(12) Uani 1 1 d . . . . .
Cl2 Cl 0.14412(11) 0.43201(10) 0.45482(8) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.1013(3) 0.6929(3) 0.8251(2) 0.0193(8) Uani 1 1 d . . . . .
P3 P 0.13885(12) 0.24937(10) 0.61507(8) 0.0196(3) Uani 1 1 d . . . . .
Cl3 Cl 0.34584(11) 0.50444(10) 0.75631(8) 0.0247(3) Uani 1 1 d . . . . .
Br3 Br -0.06290(5) -0.08990(4) 0.81735(4) 0.02750(14) Uani 1 1 d . . . . .
C3 C 0.0951(5) 0.6069(4) 0.9956(3) 0.0234(12) Uani 1 1 d . . . . .
O4 O 0.3479(3) 0.6144(3) 0.6134(2) 0.0220(8) Uani 1 1 d . . . . .
C4 C -0.0021(5) 0.6076(4) 0.9504(4) 0.0247(12) Uani 1 1 d . . . . .
H4 H -0.019035 0.590564 0.892583 0.030 Uiso 1 1 calc R . . . .
O9 O 0.0250(3) 0.1708(3) 0.5553(2) 0.0247(9) Uani 1 1 d . . . . .
C9 C 0.2049(5) 0.6203(4) 1.1274(3) 0.0268(13) Uani 1 1 d . . . . .
O8 O 0.2206(3) 0.2011(3) 0.6199(2) 0.0269(9) Uani 1 1 d . . . . .
C8 C 0.1158(5) 0.6288(4) 1.0832(3) 0.0265(13) Uani 1 1 d . . . . .
O7 O 0.1813(3) 0.3362(3) 0.5913(2) 0.0208(8) Uani 1 1 d . . . . .
C7 C 0.0412(5) 0.6574(4) 1.1192(4) 0.0277(13) Uani 1 1 d . . . . .
H7 H 0.055025 0.675082 1.176852 0.033 Uiso 1 1 calc R . . . .
O6 O 0.4650(3) 0.7765(3) 0.6057(2) 0.0232(8) Uani 1 1 d . . . . .
C6 C -0.0472(6) 0.6596(4) 1.0728(4) 0.0329(15) Uani 1 1 d . . . . .
H6 H -0.093857 0.680072 1.098182 0.039 Uiso 1 1 calc R . . . .
O5 O 0.5607(3) 0.6978(3) 0.6734(2) 0.0227(8) Uani 1 1 d . . . . .
C5 C -0.0722(5) 0.6319(4) 0.9870(4) 0.0302(14) Uani 1 1 d . . . . .
H5 H -0.137542 0.630220 0.954733 0.036 Uiso 1 1 calc R . . . .
C21 C 0.0630(5) 0.7566(4) 0.7177(3) 0.0264(13) Uani 1 1 d . . . . .
H21A H 0.007565 0.748605 0.668973 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.129162 0.756473 0.703398 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.083272 0.817796 0.759994 0.040 Uiso 1 1 calc GR . . . .
C20 C -0.0877(5) 0.6666(4) 0.7727(4) 0.0270(13) Uani 1 1 d . . . . .
H20A H -0.142010 0.666039 0.727230 0.041 Uiso 1 1 calc GR . . . .
H20B H -0.069031 0.721548 0.821190 0.041 Uiso 1 1 calc GR . . . .
H20C H -0.119247 0.606736 0.784822 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.4463(5) 0.7630(4) 0.7561(3) 0.0222(12) Uani 1 1 d . . . . .
H22A H 0.386613 0.784488 0.749189 0.027 Uiso 1 1 calc R . . . .
H22B H 0.426223 0.714076 0.783471 0.027 Uiso 1 1 calc R . . . .
C23 C 0.5526(5) 0.8482(4) 0.8120(3) 0.0209(12) Uani 1 1 d . . . . .
C10 C 0.2818(5) 0.6005(4) 1.0929(3) 0.0267(13) Uani 1 1 d . . . . .
O10 O 0.1086(4) 0.5974(3) 0.5679(3) 0.0239(9) Uani 1 1 d D . . . .
H10A H 0.044(5) 0.592(4) 0.575(4) 0.025(16) Uiso 1 1 d D . . . .
H10B H 0.104(8) 0.590(7) 0.522(6) 0.08(3) Uiso 1 1 d D . . . .
C11 C 0.3737(5) 0.5922(4) 1.1384(3) 0.0292(13) Uani 1 1 d . . . . .
H11 H 0.380981 0.595073 1.193703 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4515(5) 0.5803(5) 1.1041(4) 0.0346(15) Uani 1 1 d . . . . .
H12 H 0.512246 0.574636 1.135283 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4417(5) 0.5764(5) 1.0223(4) 0.0330(14) Uani 1 1 d . . . . .
H13 H 0.498656 0.572370 0.999889 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3517(5) 0.5785(4) 0.9746(4) 0.0283(13) Uani 1 1 d . . . . .
H14 H 0.345631 0.573489 0.919094 0.034 Uiso 1 1 calc R . . . .
C19 C 0.0156(5) 0.6751(4) 0.7494(3) 0.0245(12) Uani 1 1 d . . . . .
H19 H -0.000097 0.613140 0.707634 0.029 Uiso 1 1 calc R . . . .
C18 C 0.4385(5) 0.8355(4) 1.0004(3) 0.0275(13) Uani 1 1 d . . . . .
H18A H 0.491854 0.845066 0.969231 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.434101 0.782481 1.021119 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.462736 0.894562 1.046473 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.3268(5) 0.8929(4) 0.9153(3) 0.0247(12) Uani 1 1 d . . . . .
H17A H 0.381733 0.907578 0.885755 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.345945 0.949997 0.961960 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.253106 0.873935 0.878515 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.3262(4) 0.8116(4) 0.9457(3) 0.0205(11) Uani 1 1 d . . . . .
H16 H 0.269315 0.794867 0.975008 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2664(5) 0.5880(4) 1.0075(3) 0.0207(11) Uani 1 1 d . . . . .
C24 C 0.6317(4) 0.8326(4) 0.8623(3) 0.0205(11) Uani 1 1 d . . . . .
C25 C 0.6154(5) 0.7394(4) 0.8665(3) 0.0245(12) Uani 1 1 d . . . . .
H25 H 0.548796 0.684882 0.832482 0.029 Uiso 1 1 calc R . . . .
C31 C 0.6766(5) 1.0221(4) 0.8620(3) 0.0243(12) Uani 1 1 d . . . . .
C30 C 0.7539(4) 1.0042(4) 0.9105(3) 0.0227(12) Uani 1 1 d . . . . .
C29 C 0.7356(4) 0.9138(4) 0.9145(3) 0.0235(12) Uani 1 1 d . . . . .
C26 C 0.6927(5) 0.7272(5) 0.9178(4) 0.0311(14) Uani 1 1 d . . . . .
H26 H 0.679082 0.664605 0.919568 0.037 Uiso 1 1 calc R . . . .
C32 C 0.6970(5) 1.1156(4) 0.8562(4) 0.0283(13) Uani 1 1 d . . . . .
H32 H 0.767282 1.168360 0.885620 0.034 Uiso 1 1 calc R . . . .
C33 C 0.6172(5) 1.1295(5) 0.8092(4) 0.0307(14) Uani 1 1 d . . . . .
H33 H 0.631872 1.191848 0.806360 0.037 Uiso 1 1 calc R . . . .
C27 C 0.7923(5) 0.8057(5) 0.9681(4) 0.0294(13) Uani 1 1 d . . . . .
H27 H 0.845608 0.796013 1.003675 0.035 Uiso 1 1 calc R . . . .
C28 C 0.8131(5) 0.8947(4) 0.9664(3) 0.0268(13) Uani 1 1 d . . . . .
H28 H 0.881589 0.946808 1.000707 0.032 Uiso 1 1 calc R . . . .
C34 C 0.5125(5) 1.0517(4) 0.7644(4) 0.0293(14) Uani 1 1 d . . . . .
H34 H 0.456454 1.062960 0.733369 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3341(5) 0.6967(5) 0.4671(3) 0.0345(15) Uani 1 1 d . . . . .
H41A H 0.270723 0.696245 0.429652 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.312837 0.633861 0.474754 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.396021 0.709910 0.443943 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.3691(5) 0.7741(4) 0.5489(3) 0.0266(13) Uani 1 1 d . . . . .
H40 H 0.305904 0.760218 0.572499 0.032 Uiso 1 1 calc R . . . .
C39 C 0.7020(5) 0.7143(5) 0.6089(4) 0.0358(15) Uani 1 1 d . . . . .
H39A H 0.727125 0.681962 0.567555 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.756202 0.737452 0.662949 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.694757 0.769004 0.596075 0.054 Uiso 1 1 calc GR . . . .
C38 C 0.5897(6) 0.5572(5) 0.6265(5) 0.0474(19) Uani 1 1 d . . . . .
H38A H 0.514242 0.515584 0.623927 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.640181 0.575801 0.681291 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.613603 0.522343 0.585822 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.5915(5) 0.6447(4) 0.6091(3) 0.0292(14) Uani 1 1 d . . . . .
H37 H 0.535515 0.624938 0.555051 0.035 Uiso 1 1 calc R . . . .
C36 C 0.5726(5) 0.9417(4) 0.8127(3) 0.0228(12) Uani 1 1 d . . . . .
C35 C 0.4909(5) 0.9615(4) 0.7650(3) 0.0247(12) Uani 1 1 d . . . . .
H35 H 0.420431 0.910223 0.733426 0.030 Uiso 1 1 calc R . . . .
C51 C -0.0085(5) 0.0194(4) 0.7837(3) 0.0217(12) Uani 1 1 d . . . . .
C52 C -0.0848(4) 0.0438(4) 0.7409(3) 0.0193(11) Uani 1 1 d . . . . .
C53 C -0.2025(5) -0.0131(4) 0.7172(3) 0.0256(13) Uani 1 1 d . . . . .
H53 H -0.230601 -0.069938 0.730981 0.031 Uiso 1 1 calc R . . . .
C54 C -0.2740(5) 0.0127(5) 0.6755(3) 0.0282(13) Uani 1 1 d . . . . .
H54 H -0.351729 -0.025847 0.660001 0.034 Uiso 1 1 calc R . . . .
C55 C -0.2327(5) 0.0968(5) 0.6553(3) 0.0296(14) Uani 1 1 d . . . . .
H55 H -0.283667 0.114733 0.626544 0.035 Uiso 1 1 calc R . . . .
C56 C -0.1233(5) 0.1530(4) 0.6752(3) 0.0248(12) Uani 1 1 d . . . . .
H56 H -0.098519 0.209851 0.660990 0.030 Uiso 1 1 calc R . . . .
C57 C -0.0434(5) 0.1274(4) 0.7179(3) 0.0202(11) Uani 1 1 d . . . . .
C58 C 0.3178(5) 0.2279(5) 0.5893(4) 0.0298(14) Uani 1 1 d . . . . .
H58 H 0.306852 0.259688 0.547793 0.036 Uiso 1 1 calc R . . . .
C59 C 0.4184(5) 0.2967(5) 0.6597(4) 0.0406(16) Uani 1 1 d . . . . .
H59A H 0.482795 0.318577 0.639797 0.061 Uiso 1 1 calc GR . . . .
H59B H 0.431580 0.264521 0.698942 0.061 Uiso 1 1 calc GR . . . .
H59C H 0.406752 0.352233 0.686590 0.061 Uiso 1 1 calc GR . . . .
C60 C 0.3221(6) 0.1347(5) 0.5487(5) 0.0480(19) Uani 1 1 d . . . . .
H60A H 0.253535 0.093040 0.503485 0.072 Uiso 1 1 calc GR . . . .
H60B H 0.329662 0.102237 0.588762 0.072 Uiso 1 1 calc GR . . . .
H60C H 0.385731 0.148438 0.527387 0.072 Uiso 1 1 calc GR . . . .
C61 C -0.0137(5) 0.1605(5) 0.4688(3) 0.0271(13) Uani 1 1 d . . . . .
H61 H 0.029571 0.222080 0.460332 0.033 Uiso 1 1 calc R . . . .
C62 C 0.0037(8) 0.0816(7) 0.4173(5) 0.066(3) Uani 1 1 d . . . . .
H62A H -0.030923 0.069044 0.359418 0.099 Uiso 1 1 calc GR . . . .
H62B H -0.029902 0.023127 0.431032 0.099 Uiso 1 1 calc GR . . . .
H62C H 0.083423 0.100576 0.427586 0.099 Uiso 1 1 calc GR . . . .
C63 C -0.1322(5) 0.1420(6) 0.4506(4) 0.0421(17) Uani 1 1 d . . . . .
H63A H -0.162165 0.133018 0.392799 0.063 Uiso 1 1 calc GR . . . .
H63B H -0.138460 0.196976 0.484903 0.063 Uiso 1 1 calc GR . . . .
H63C H -0.174117 0.083843 0.462139 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.1065(5) 0.0706(4) 0.8031(3) 0.0212(12) Uani 1 1 d . . . . .
C49 C 0.1843(5) 0.0418(4) 0.8407(3) 0.0232(12) Uani 1 1 d . . . . .
H49 H 0.157946 -0.015259 0.854435 0.028 Uiso 1 1 calc R . . . .
C48 C 0.2945(5) 0.0930(5) 0.8575(3) 0.0277(13) Uani 1 1 d . . . . .
H48 H 0.344419 0.070894 0.881480 0.033 Uiso 1 1 calc R . . . .
C47 C 0.3360(5) 0.1799(4) 0.8395(3) 0.0274(13) Uani 1 1 d . . . . .
H47 H 0.413750 0.217214 0.853545 0.033 Uiso 1 1 calc R . . . .
C46 C 0.2647(5) 0.2096(4) 0.8023(3) 0.0238(12) Uani 1 1 d . . . . .
H46 H 0.293827 0.267591 0.790210 0.029 Uiso 1 1 calc R . . . .
C45 C 0.1475(5) 0.1562(4) 0.7808(3) 0.0218(12) Uani 1 1 d . . . . .
C44 C 0.0718(5) 0.1831(4) 0.7378(3) 0.0212(12) Uani 1 1 d . . . . .
C43 C 0.1157(5) 0.2708(4) 0.7122(3) 0.0216(12) Uani 1 1 d . . . . .
H43A H 0.186562 0.318627 0.754111 0.026 Uiso 1 1 calc R . . . .
H43B H 0.062512 0.299632 0.711615 0.026 Uiso 1 1 calc R . . . .
C42 C 0.4049(5) 0.8732(5) 0.5416(4) 0.0340(15) Uani 1 1 d . . . . .
H42A H 0.466920 0.887112 0.518562 0.051 Uiso 1 1 calc GR . . . .
H42B H 0.428349 0.921079 0.595910 0.051 Uiso 1 1 calc GR . . . .
H42C H 0.342634 0.875871 0.505647 0.051 Uiso 1 1 calc GR . . . .
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'
Nd Nd -0.1943 3.0179 '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
O1 Nd1 Cl1 81.32(10) . . ?
O1 Nd1 Cl2 144.86(9) . . ?
O1 Nd1 Cl3 75.16(9) . . ?
O1 Nd1 O10 72.08(13) . . ?
Cl1 Nd1 Cl2 95.81(4) . . ?
Cl1 Nd1 Cl3 112.42(4) . . ?
Cl2 Nd1 Cl3 135.92(4) . . ?
O4 Nd1 O1 89.61(12) . . ?
O4 Nd1 Cl1 160.38(9) . . ?
O4 Nd1 Cl2 81.62(9) . . ?
O4 Nd1 Cl3 81.57(9) . . ?
O4 Nd1 O7 116.14(12) . . ?
O4 Nd1 O10 78.21(13) . . ?
O7 Nd1 O1 136.67(12) . . ?
O7 Nd1 Cl1 81.73(9) . . ?
O7 Nd1 Cl2 76.43(9) . . ?
O7 Nd1 Cl3 75.10(9) . . ?
O7 Nd1 O10 143.59(13) . . ?
O10 Nd1 Cl1 82.44(10) . . ?
O10 Nd1 Cl2 72.82(10) . . ?
O10 Nd1 Cl3 141.31(10) . . ?
H1A C1 H1B 107.1 . . ?
P1 C1 H1A 107.8 . . ?
P1 C1 H1B 107.8 . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C2 C1 P1 118.0(4) . . ?
P1 O1 Nd1 155.9(2) . . ?
O1 P1 C1 112.0(2) . . ?
O1 P1 O2 109.3(2) . . ?
O1 P1 O3 113.3(2) . . ?
O2 P1 C1 109.1(2) . . ?
O2 P1 O3 106.7(2) . . ?
O3 P1 C1 106.2(2) . . ?
C16 O2 P1 127.0(3) . . ?
O4 P2 O6 111.8(2) . . ?
O4 P2 O5 115.9(2) . . ?
O4 P2 C22 110.5(2) . . ?
O6 P2 C22 110.5(2) . . ?
O5 P2 O6 103.8(2) . . ?
O5 P2 C22 103.9(2) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C15 120.7(5) . . ?
C15 C2 C1 118.9(5) . . ?
C19 O3 P1 120.5(3) . . ?
O9 P3 O8 106.9(2) . . ?
O9 P3 C43 104.1(2) . . ?
O8 P3 C43 105.5(2) . . ?
O7 P3 O9 113.2(2) . . ?
O7 P3 O8 112.2(2) . . ?
O7 P3 C43 114.2(2) . . ?
C2 C3 C4 123.0(5) . . ?
C2 C3 C8 119.6(5) . . ?
C4 C3 C8 117.5(5) . . ?
P2 O4 Nd1 147.7(2) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.8 . . ?
C61 O9 P3 123.6(3) . . ?
C8 C9 Br1 117.9(4) . . ?
C8 C9 C10 123.0(5) . . ?
C10 C9 Br1 119.0(4) . . ?
C58 O8 P3 123.8(4) . . ?
C9 C8 C3 118.4(5) . . ?
C9 C8 C7 123.8(5) . . ?
C7 C8 C3 117.9(5) . . ?
P3 O7 Nd1 140.2(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C40 O6 P2 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.3(5) . . ?
C5 C6 H6 119.4 . . ?
C37 O5 P2 122.4(3) . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
P2 C22 H22A 108.3 . . ?
P2 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 P2 116.1(4) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 C36 120.2(5) . . ?
C36 C23 C22 120.6(5) . . ?
C9 C10 C11 123.0(5) . . ?
C9 C10 C15 118.0(5) . . ?
C11 C10 C15 119.0(5) . . ?
Nd1 O10 H10A 117(4) . . ?
Nd1 O10 H10B 113(7) . . ?
H10A O10 H10B 108(8) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
O3 C19 C21 107.2(5) . . ?
O3 C19 C20 106.8(4) . . ?
O3 C19 H19 109.3 . . ?
C21 C19 C20 114.7(5) . . ?
C21 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
O2 C16 C18 105.8(4) . . ?
O2 C16 C17 108.3(4) . . ?
O2 C16 H16 110.3 . . ?
C18 C16 C17 111.8(5) . . ?
C18 C16 H16 110.3 . . ?
C17 C16 H16 110.3 . . ?
C2 C15 C10 119.8(5) . . ?
C2 C15 C14 122.5(5) . . ?
C14 C15 C10 117.7(5) . . ?
C23 C24 C25 123.1(5) . . ?
C23 C24 C29 119.6(5) . . ?
C25 C24 C29 117.3(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(6) . . ?
C26 C25 H25 119.2 . . ?
C30 C31 C32 123.3(5) . . ?
C30 C31 C36 117.8(5) . . ?
C32 C31 C36 118.8(5) . . ?
C31 C30 Br2 118.0(4) . . ?
C29 C30 Br2 118.5(4) . . ?
C29 C30 C31 123.5(5) . . ?
C30 C29 C24 118.2(5) . . ?
C30 C29 C28 124.1(5) . . ?
C28 C29 C24 117.6(5) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(6) . . ?
C34 C33 H33 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.2(6) . . ?
C27 C28 H28 118.9 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
O6 C40 C41 110.2(5) . . ?
O6 C40 H40 109.3 . . ?
O6 C40 C42 106.5(5) . . ?
C41 C40 H40 109.3 . . ?
C42 C40 C41 112.2(5) . . ?
C42 C40 H40 109.3 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
O5 C37 C39 106.2(5) . . ?
O5 C37 C38 108.1(5) . . ?
O5 C37 H37 109.0 . . ?
C39 C37 H37 109.0 . . ?
C38 C37 C39 115.4(5) . . ?
C38 C37 H37 109.0 . . ?
C23 C36 C31 120.7(5) . . ?
C23 C36 C35 122.0(5) . . ?
C31 C36 C35 117.4(5) . . ?
C34 C35 C36 121.4(6) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C52 C51 Br3 118.5(4) . . ?
C52 C51 C50 123.7(5) . . ?
C50 C51 Br3 117.8(4) . . ?
C51 C52 C53 122.8(5) . . ?
C51 C52 C57 118.2(5) . . ?
C57 C52 C53 118.9(5) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(6) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(6) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.3(6) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(6) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 117.6(5) . . ?
C44 C57 C52 120.4(5) . . ?
C44 C57 C56 122.0(5) . . ?
O8 C58 H58 109.4 . . ?
O8 C58 C59 108.5(5) . . ?
O8 C58 C60 106.0(5) . . ?
C59 C58 H58 109.4 . . ?
C59 C58 C60 113.9(5) . . ?
C60 C58 H58 109.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O9 C61 H61 109.2 . . ?
O9 C61 C62 109.6(5) . . ?
O9 C61 C63 106.6(5) . . ?
C62 C61 H61 109.2 . . ?
C63 C61 H61 109.2 . . ?
C63 C61 C62 113.0(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C51 C50 C49 124.0(5) . . ?
C51 C50 C45 117.6(5) . . ?
C49 C50 C45 118.4(5) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.0(5) . . ?
C48 C49 H49 119.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.1(5) . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 H47 119.9 . . ?
C47 C46 H46 119.1 . . ?
C47 C46 C45 121.8(5) . . ?
C45 C46 H46 119.1 . . ?
C46 C45 C50 117.5(5) . . ?
C44 C45 C50 119.8(5) . . ?
C44 C45 C46 122.7(5) . . ?
C57 C44 C45 120.3(5) . . ?
C57 C44 C43 120.4(5) . . ?
C45 C44 C43 119.3(5) . . ?
P3 C43 H43A 108.5 . . ?
P3 C43 H43B 108.5 . . ?
C44 C43 P3 115.3(4) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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
Nd1 O1 2.388(3) . ?
Nd1 Cl1 2.7405(14) . ?
Nd1 Cl2 2.7535(13) . ?
Nd1 Cl3 2.7987(14) . ?
Nd1 O4 2.357(4) . ?
Nd1 O7 2.388(4) . ?
Nd1 O10 2.551(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 P1 1.795(6) . ?
C1 C2 1.524(7) . ?
Br1 C9 1.909(5) . ?
O1 P1 1.483(3) . ?
P1 O2 1.548(4) . ?
P1 O3 1.565(4) . ?
O2 C16 1.484(6) . ?
P2 O4 1.488(4) . ?
P2 O6 1.564(4) . ?
P2 O5 1.550(4) . ?
P2 C22 1.793(5) . ?
Br2 C30 1.913(6) . ?
C2 C3 1.395(8) . ?
C2 C15 1.409(8) . ?
O3 C19 1.490(6) . ?
P3 O9 1.553(4) . ?
P3 O8 1.568(4) . ?
P3 O7 1.477(4) . ?
P3 C43 1.778(5) . ?
Br3 C51 1.899(6) . ?
C3 C4 1.417(8) . ?
C3 C8 1.451(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(8) . ?
O9 C61 1.466(6) . ?
C9 C8 1.383(8) . ?
C9 C10 1.400(8) . ?
O8 C58 1.478(6) . ?
C8 C7 1.447(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.339(9) . ?
O6 C40 1.474(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.409(9) . ?
O5 C37 1.471(6) . ?
C5 H5 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.503(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.506(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(8) . ?
C23 C24 1.398(8) . ?
C23 C36 1.402(8) . ?
C10 C11 1.422(9) . ?
C10 C15 1.437(7) . ?
O10 H10A 0.89(6) . ?
O10 H10B 0.77(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.431(8) . ?
C19 H19 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.503(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.506(8) . ?
C16 H16 1.0000 . ?
C24 C25 1.432(8) . ?
C24 C29 1.454(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.358(8) . ?
C31 C30 1.384(8) . ?
C31 C32 1.437(8) . ?
C31 C36 1.439(8) . ?
C30 C29 1.384(8) . ?
C29 C28 1.430(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.342(9) . ?
C28 H28 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.354(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.514(8) . ?
C40 H40 1.0000 . ?
C40 C42 1.509(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C37 1.502(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.484(9) . ?
C37 H37 1.0000 . ?
C36 C35 1.442(8) . ?
C35 H35 0.9500 . ?
C51 C52 1.393(8) . ?
C51 C50 1.398(8) . ?
C52 C53 1.435(8) . ?
C52 C57 1.423(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.351(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.402(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.346(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.442(8) . ?
C57 C44 1.410(8) . ?
C58 H58 1.0000 . ?
C58 C59 1.493(9) . ?
C58 C60 1.511(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.488(9) . ?
C61 C63 1.484(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C50 C49 1.417(8) . ?
C50 C45 1.444(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.348(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.420(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.357(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.425(8) . ?
C45 C44 1.415(8) . ?
C44 C43 1.509(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
