#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:18:02 +0100 (jue 07 de ene de 2021) $
#$Revision: 260749 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705711.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_7705711
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         'C78 H120 Br6 Cl6 Nd2 O18 P6'
_chemical_formula_sum            'C78 H120 Br6 Cl6 Nd2 O18 P6'
_chemical_formula_weight         2512.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 116.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0648(5)
_cell_length_b                   29.1214(12)
_cell_length_c                   14.2850(5)
_cell_measurement_reflns_used    46124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      3.04
_cell_volume                     5250.5(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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 1.83, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24449
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.496
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    12.863
_exptl_absorpt_correction_T_max  0.3453
_exptl_absorpt_correction_T_min  0.0395
_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    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.639
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1465P)²+66.8124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7701
_reflns_number_total             9520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03047c2.cif
_cod_data_source_block           sv0766
_cod_depositor_comments
'Adding full bibliography for 7705708--7705721.cif.'
_cod_original_cell_volume        5250.5(3)
_cod_database_code               7705711
_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   0.391
_shelx_estimated_absorpt_t_min   0.173
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C21(H21), C24(H24), C34(H34), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C16(H16), C17(H17), C19(H19), C20(H20),
 C29(H29), C30(H30), C32(H32), C33(H33)
2.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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_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 0.2384(9) 0.5759(4) 0.4572(10) 0.049(3) Uani 1 1 d . . . . .
H1A H 0.298381 0.564575 0.521437 0.059 Uiso 1 1 calc R . . . .
H1B H 0.268437 0.595406 0.420045 0.059 Uiso 1 1 calc R . . . .
C2 C 0.1691(9) 0.6060(4) 0.4890(11) 0.050(3) Uani 1 1 d . . . . .
C3 C 0.1922(12) 0.6100(5) 0.5944(12) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.249906 0.593385 0.645431 0.076 Uiso 1 1 calc R . . . .
C4 C 0.1313(14) 0.6380(5) 0.6245(13) 0.071(4) Uani 1 1 d . . . . .
H4 H 0.147206 0.639974 0.696296 0.085 Uiso 1 1 calc R . . . .
C5 C 0.0512(13) 0.6621(5) 0.5552(13) 0.066(4) Uani 1 1 d . . . . .
C6 C 0.0246(12) 0.6584(5) 0.4507(12) 0.063(4) Uani 1 1 d . . . . .
H6 H -0.034777 0.674754 0.401131 0.076 Uiso 1 1 calc R . . . .
C7 C 0.0844(10) 0.6309(5) 0.4171(11) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.067130 0.629145 0.344988 0.067 Uiso 1 1 calc R . . . .
C8 C 0.1787(8) 0.4673(4) 0.5144(9) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.255289 0.476005 0.546067 0.055 Uiso 1 1 calc R . . . .
C9 C 0.1670(12) 0.4202(5) 0.4719(12) 0.067(4) Uani 1 1 d . . . . .
H9A H 0.194446 0.419064 0.419691 0.101 Uiso 1 1 calc GR . . . .
H9B H 0.091964 0.411570 0.439340 0.101 Uiso 1 1 calc GR . . . .
H9C H 0.206931 0.398707 0.528588 0.101 Uiso 1 1 calc GR . . . .
C10 C 0.1383(15) 0.4727(6) 0.5945(15) 0.081(5) Uani 1 1 d . . . . .
H10A H 0.142274 0.505087 0.614439 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.181652 0.454250 0.656024 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.064545 0.462316 0.565471 0.122 Uiso 1 1 calc GR . . . .
C11 C 0.0291(11) 0.5234(5) 0.1776(11) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.072733 0.496166 0.178022 0.066 Uiso 1 1 calc R . . . .
C12 C 0.0208(14) 0.5545(6) 0.0927(12) 0.080(5) Uani 1 1 d . . . . .
H12A H 0.091057 0.558978 0.095550 0.120 Uiso 1 1 calc GR . . . .
H12B H -0.007520 0.584208 0.100878 0.120 Uiso 1 1 calc GR . . . .
H12C H -0.026842 0.541050 0.025266 0.120 Uiso 1 1 calc GR . . . .
C13 C -0.0730(11) 0.5067(6) 0.1733(14) 0.067(4) Uani 1 1 d . . . . .
H13A H -0.058552 0.486340 0.232636 0.100 Uiso 1 1 calc GR . . . .
H13B H -0.112445 0.489840 0.108068 0.100 Uiso 1 1 calc GR . . . .
H13C H -0.115074 0.532990 0.176261 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.5750(10) 0.5888(5) 0.2764(11) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.580641 0.598586 0.345038 0.072 Uiso 1 1 calc R . . . .
H14B H 0.606899 0.557800 0.285665 0.072 Uiso 1 1 calc R . . . .
C15 C 0.6404(10) 0.6212(5) 0.2462(11) 0.057(3) Uani 1 1 d . . . . .
C16 C 0.6627(10) 0.6643(5) 0.2866(11) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.631952 0.675058 0.329806 0.070 Uiso 1 1 calc R . . . .
C17 C 0.7304(12) 0.6930(5) 0.2651(13) 0.065(4) Uani 1 1 d . . . . .
H17 H 0.745201 0.723471 0.291595 0.079 Uiso 1 1 calc R . . . .
C18 C 0.7743(13) 0.6756(6) 0.2046(13) 0.072(4) Uani 1 1 d . . . . .
C19 C 0.7524(12) 0.6328(6) 0.1625(15) 0.076(4) Uani 1 1 d . . . . .
H19 H 0.783320 0.622150 0.119367 0.091 Uiso 1 1 calc R . . . .
C20 C 0.6858(12) 0.6055(5) 0.1830(12) 0.065(4) Uani 1 1 d . . . . .
H20 H 0.669902 0.575538 0.154032 0.078 Uiso 1 1 calc R . . . .
C21 C 0.3475(14) 0.6520(5) 0.2391(12) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.389285 0.637970 0.309320 0.083 Uiso 1 1 calc R . . . .
C22 C 0.2346(15) 0.6427(7) 0.2060(15) 0.086(5) Uani 1 1 d . . . . .
H22A H 0.225274 0.610307 0.218541 0.128 Uiso 1 1 calc GR . . . .
H22B H 0.194673 0.649457 0.131425 0.128 Uiso 1 1 calc GR . . . .
H22C H 0.208658 0.662091 0.245827 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.3732(14) 0.7028(5) 0.2454(13) 0.071(4) Uani 1 1 d . . . . .
H23A H 0.447602 0.706834 0.259680 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.361250 0.716912 0.301582 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.327552 0.717618 0.178951 0.106 Uiso 1 1 calc GR . . . .
C24 C 0.3346(9) 0.5563(4) -0.0097(10) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.281284 0.548287 0.016343 0.064 Uiso 1 1 calc R . . . .
C25 C 0.2936(12) 0.5956(5) -0.0834(12) 0.071(4) Uani 1 1 d . . . . .
H25A H 0.296298 0.623655 -0.044379 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.220112 0.589474 -0.133725 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.337235 0.599537 -0.120534 0.107 Uiso 1 1 calc GR . . . .
C26 C 0.3609(11) 0.5140(5) -0.0526(13) 0.065(4) Uani 1 1 d . . . . .
H26A H 0.394521 0.491540 0.003451 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.409634 0.521914 -0.082384 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.295832 0.500935 -0.107103 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.3663(11) 0.3223(5) 0.4244(11) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.371652 0.344237 0.479464 0.070 Uiso 1 1 calc R . . . .
H27B H 0.313519 0.298641 0.418866 0.070 Uiso 1 1 calc R . . . .
C28 C 0.4721(11) 0.2995(4) 0.4565(10) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.4814(12) 0.2516(5) 0.4575(11) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.419085 0.233510 0.436354 0.071 Uiso 1 1 calc R . . . .
C30 C 0.5765(13) 0.2296(5) 0.4876(12) 0.067(4) Uani 1 1 d . . . . .
H30 H 0.581082 0.197060 0.488765 0.081 Uiso 1 1 calc R . . . .
C31 C 0.6653(12) 0.2566(5) 0.5160(12) 0.061(3) Uani 1 1 d . . . . .
C32 C 0.6648(12) 0.3037(5) 0.5155(12) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.727691 0.321148 0.534085 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5654(11) 0.3247(4) 0.4856(11) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.561690 0.357237 0.485268 0.068 Uiso 1 1 calc R . . . .
C34 C 0.1222(12) 0.3601(5) 0.1522(11) 0.064(4) Uani 1 1 d . . . . .
H34 H 0.157463 0.381860 0.123152 0.077 Uiso 1 1 calc R . . . .
C35 C 0.0346(12) 0.3837(6) 0.1671(14) 0.072(4) Uani 1 1 d . . . . .
H35A H 0.065186 0.405555 0.225058 0.108 Uiso 1 1 calc GR . . . .
H35B H -0.007233 0.360750 0.182948 0.108 Uiso 1 1 calc GR . . . .
H35C H -0.011283 0.400142 0.103158 0.108 Uiso 1 1 calc GR . . . .
C36 C 0.0833(14) 0.3184(6) 0.0850(16) 0.093(6) Uani 1 1 d . . . . .
H36A H 0.139956 0.306184 0.069835 0.140 Uiso 1 1 calc GR . . . .
H36B H 0.022234 0.326593 0.019499 0.140 Uiso 1 1 calc GR . . . .
H36C H 0.062136 0.295034 0.121502 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.4403(14) 0.3441(5) 0.2008(14) 0.071(4) Uani 1 1 d . . . . .
H37 H 0.479965 0.369054 0.250831 0.085 Uiso 1 1 calc R . . . .
C38 C 0.3921(17) 0.3631(7) 0.0969(15) 0.088(5) Uani 1 1 d . . . . .
H38A H 0.346282 0.388893 0.094597 0.132 Uiso 1 1 calc GR . . . .
H38B H 0.349802 0.339466 0.047257 0.132 Uiso 1 1 calc GR . . . .
H38C H 0.447554 0.374021 0.078388 0.132 Uiso 1 1 calc GR . . . .
C39 C 0.5149(16) 0.3044(8) 0.2173(19) 0.105(7) Uani 1 1 d . . . . .
H39A H 0.533240 0.290433 0.285508 0.157 Uiso 1 1 calc GR . . . .
H39B H 0.579446 0.315507 0.214638 0.157 Uiso 1 1 calc GR . . . .
H39C H 0.480475 0.281459 0.162372 0.157 Uiso 1 1 calc GR . . . .
Br1 Br -0.03566(18) 0.70015(7) 0.59396(18) 0.0903(6) Uani 1 1 d . . . . .
Br2 Br 0.86908(18) 0.71394(10) 0.1758(2) 0.1146(9) Uani 1 1 d . . . . .
Br3 Br 0.80263(13) 0.22790(6) 0.56411(16) 0.0785(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2413(2) 0.46723(11) 0.1198(2) 0.0564(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5661(2) 0.46359(11) 0.2859(2) 0.0521(7) Uani 1 1 d . . . . .
Cl3 Cl 0.5003(2) 0.44539(9) 0.5297(2) 0.0452(6) Uani 1 1 d . . . . .
Nd1 Nd 0.39502(5) 0.48126(2) 0.31965(5) 0.0412(2) Uani 1 1 d . . . . .
O1 O 0.2548(5) 0.5002(3) 0.3578(6) 0.0447(18) Uani 1 1 d . . . . .
O2 O 0.0868(6) 0.5492(3) 0.2775(6) 0.0477(19) Uani 1 1 d . . . . .
O3 O 0.1185(6) 0.4991(3) 0.4278(7) 0.0492(19) Uani 1 1 d . . . . .
O4 O 0.3829(7) 0.5515(3) 0.2276(6) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.3832(8) 0.6328(3) 0.1669(8) 0.062(2) Uani 1 1 d . . . . .
O6 O 0.4350(7) 0.5714(3) 0.0809(7) 0.057(2) Uani 1 1 d . . . . .
O7 O 0.3550(7) 0.4008(3) 0.3153(7) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.1971(7) 0.3442(3) 0.2565(8) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.3547(8) 0.3262(3) 0.2290(8) 0.063(2) Uani 1 1 d . . . . .
P1 P 0.1768(2) 0.52805(11) 0.3773(2) 0.0451(7) Uani 1 1 d . . . . .
P2 P 0.4369(3) 0.58412(11) 0.1875(3) 0.0543(8) Uani 1 1 d . . . . .
P3 P 0.3195(2) 0.35257(11) 0.3019(3) 0.0496(7) 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 0.0181 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'
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'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
H1A C1 H1B 107.3 . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C2 C1 P1 116.8(8) . . ?
P1 C1 H1A 108.1 . . ?
P1 C1 H1B 108.1 . . ?
C3 C2 C1 119.7(11) . . ?
C7 C2 C1 122.3(13) . . ?
C7 C2 C3 118.0(13) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(14) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(16) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.2(15) . . ?
C4 C5 Br1 122.3(13) . . ?
C6 C5 Br1 117.4(11) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(13) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.0(14) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 H8 108.9 . . ?
C9 C8 C10 113.7(13) . . ?
C10 C8 H8 108.9 . . ?
O3 C8 H8 108.9 . . ?
O3 C8 C9 108.6(10) . . ?
O3 C8 C10 107.7(10) . . ?
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 108.6 . . ?
C12 C11 C13 116.1(13) . . ?
C12 C11 O2 106.8(11) . . ?
C13 C11 H11 108.6 . . ?
C13 C11 O2 108.0(12) . . ?
O2 C11 H11 108.6 . . ?
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 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C15 C14 P2 116.8(10) . . ?
P2 C14 H14A 108.1 . . ?
P2 C14 H14B 108.1 . . ?
C16 C15 C14 120.8(15) . . ?
C16 C15 C20 119.5(13) . . ?
C20 C15 C14 119.5(13) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(15) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.3(14) . . ?
C18 C17 H17 121.4 . . ?
C17 C18 Br2 118.1(13) . . ?
C19 C18 C17 123.0(15) . . ?
C19 C18 Br2 118.9(15) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(18) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(15) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 H21 108.7 . . ?
C22 C21 C23 113.4(15) . . ?
C23 C21 H21 108.7 . . ?
O5 C21 H21 108.7 . . ?
O5 C21 C22 111.4(14) . . ?
O5 C21 C23 105.8(12) . . ?
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 108.8 . . ?
C25 C24 C26 115.6(14) . . ?
C25 C24 O6 107.9(10) . . ?
C26 C24 H24 108.8 . . ?
C26 C24 O6 106.6(10) . . ?
O6 C24 H24 108.8 . . ?
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 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C28 C27 P3 113.6(10) . . ?
P3 C27 H27A 108.9 . . ?
P3 C27 H27B 108.9 . . ?
C29 C28 C27 121.2(12) . . ?
C33 C28 C27 122.3(11) . . ?
C33 C28 C29 116.6(13) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(13) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.3(13) . . ?
C31 C30 H30 121.3 . . ?
C30 C31 Br3 119.4(11) . . ?
C32 C31 C30 124.7(14) . . ?
C32 C31 Br3 115.9(11) . . ?
C31 C32 H32 122.1 . . ?
C31 C32 C33 115.9(13) . . ?
C33 C32 H32 122.1 . . ?
C28 C33 C32 122.7(12) . . ?
C28 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 H34 110.9 . . ?
C36 C34 H34 110.9 . . ?
C36 C34 C35 111.8(14) . . ?
O8 C34 H34 110.9 . . ?
O8 C34 C35 105.4(12) . . ?
O8 C34 C36 106.8(12) . . ?
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 108.4 . . ?
C38 C37 C39 115.8(16) . . ?
C38 C37 O9 109.7(15) . . ?
C39 C37 H37 108.4 . . ?
C39 C37 O9 105.9(14) . . ?
O9 C37 H37 108.4 . . ?
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 . . ?
Nd1 Cl3 Nd1 111.13(9) . 3_666 ?
Cl1 Nd1 Cl3 146.34(9) . . ?
Cl1 Nd1 Cl3 141.51(9) . 3_666 ?
Cl2 Nd1 Cl1 98.09(10) . . ?
Cl2 Nd1 Cl3 91.58(9) . . ?
Cl2 Nd1 Cl3 94.10(9) . 3_666 ?
Cl3 Nd1 Cl3 68.87(9) . 3_666 ?
O1 Nd1 Cl1 85.4(2) . . ?
O1 Nd1 Cl2 175.9(2) . . ?
O1 Nd1 Cl3 81.8(2) . 3_666 ?
O1 Nd1 Cl3 86.7(2) . . ?
O1 Nd1 O4 93.6(3) . . ?
O1 Nd1 O7 91.4(3) . . ?
O4 Nd1 Cl1 74.0(2) . . ?
O4 Nd1 Cl2 85.3(2) . . ?
O4 Nd1 Cl3 139.2(2) . . ?
O4 Nd1 Cl3 70.8(2) . 3_666 ?
O4 Nd1 O7 149.1(3) . . ?
O7 Nd1 Cl1 76.1(2) . . ?
O7 Nd1 Cl2 91.5(2) . . ?
O7 Nd1 Cl3 140.0(2) . 3_666 ?
O7 Nd1 Cl3 71.4(2) . . ?
P1 O1 Nd1 160.6(5) . . ?
C11 O2 P1 123.7(8) . . ?
C8 O3 P1 120.2(7) . . ?
P2 O4 Nd1 146.6(6) . . ?
C21 O5 P2 120.4(9) . . ?
C24 O6 P2 121.1(9) . . ?
P3 O7 Nd1 173.5(6) . . ?
C34 O8 P3 122.3(9) . . ?
C37 O9 P3 122.4(9) . . ?
O1 P1 C1 111.0(5) . . ?
O1 P1 O2 114.4(5) . . ?
O1 P1 O3 112.0(5) . . ?
O2 P1 C1 104.4(5) . . ?
O2 P1 O3 104.8(5) . . ?
O3 P1 C1 109.7(6) . . ?
O4 P2 C14 110.8(6) . . ?
O4 P2 O5 111.4(6) . . ?
O4 P2 O6 115.8(5) . . ?
O5 P2 C14 110.2(6) . . ?
O6 P2 C14 104.8(7) . . ?
O6 P2 O5 103.4(5) . . ?
O7 P3 C27 112.4(6) . . ?
O7 P3 O8 116.7(5) . . ?
O7 P3 O9 111.8(6) . . ?
O8 P3 C27 100.9(6) . . ?
O9 P3 C27 108.8(6) . . ?
O9 P3 O8 105.3(6) . . ?
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 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(17) . ?
C1 P1 1.766(13) . ?
C2 C3 1.40(2) . ?
C2 C7 1.386(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.33(2) . ?
C5 C6 1.37(2) . ?
C5 Br1 1.903(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.479(19) . ?
C8 C10 1.49(2) . ?
C8 O3 1.477(14) . ?
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 1.48(2) . ?
C11 C13 1.492(19) . ?
C11 O2 1.496(16) . ?
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 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(18) . ?
C14 P2 1.797(13) . ?
C15 C16 1.36(2) . ?
C15 C20 1.39(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(2) . ?
C18 C19 1.36(2) . ?
C18 Br2 1.917(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.36(2) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.47(2) . ?
C21 C23 1.52(2) . ?
C21 O5 1.445(19) . ?
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 1.488(19) . ?
C24 C26 1.49(2) . ?
C24 O6 1.500(14) . ?
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 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.504(19) . ?
C27 P3 1.804(14) . ?
C28 C29 1.403(18) . ?
C28 C33 1.396(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.38(2) . ?
C31 C32 1.372(19) . ?
C31 Br3 1.932(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(2) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.51(2) . ?
C34 C36 1.49(2) . ?
C34 O8 1.470(17) . ?
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 1.44(2) . ?
C37 C39 1.51(2) . ?
C37 O9 1.52(2) . ?
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 Nd1 2.747(3) . ?
Cl2 Nd1 2.703(3) . ?
Cl3 Nd1 2.892(3) . ?
Cl3 Nd1 2.927(3) 3_666 ?
Nd1 O1 2.333(7) . ?
Nd1 O4 2.398(9) . ?
Nd1 O7 2.403(8) . ?
O1 P1 1.485(8) . ?
O2 P1 1.556(8) . ?
O3 P1 1.557(9) . ?
O4 P2 1.479(9) . ?
O5 P2 1.571(10) . ?
O6 P2 1.557(11) . ?
O7 P3 1.476(8) . ?
O8 P3 1.568(9) . ?
O9 P3 1.542(10) . ?
