# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0839
_database_code_depnum_ccdc_archive 'CCDC 2021050'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Br O3 P'
_chemical_formula_weight         435.28

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3927(5)
_cell_length_b                   10.6107(4)
_cell_length_c                   15.1024(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.267(3)
_cell_angle_gamma                90
_cell_volume                     1947.62(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16266
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      71.30

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.799
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3993
_exptl_absorpt_correction_T_max  0.7167
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu-Genix
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            8933
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         70.845
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3618
_reflns_number_gt                3420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 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
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+4.9326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3618
_refine_ls_number_parameters     263
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.78420(2) 0.35386(3) 0.68423(3) 0.04921(14) Uani 1 1 d . . . . .
O1 O 0.23843(13) 0.15590(15) 0.57214(11) 0.0173(3) Uani 1 1 d . . . . .
P1 P 0.19848(4) 0.28285(5) 0.54434(4) 0.01184(13) Uani 1 1 d . . . . .
C1 C 0.29060(17) 0.3806(2) 0.49524(15) 0.0131(4) Uani 1 1 d . . . . .
H1A H 0.285272 0.355749 0.431341 0.016 Uiso 1 1 calc R U . . .
H1AB H 0.266068 0.469270 0.496053 0.016 Uiso 1 1 calc R U . . .
C2 C 0.41019(18) 0.3726(2) 0.54293(15) 0.0131(4) Uani 1 1 d . . . . .
C3 C 0.47906(19) 0.2807(2) 0.51570(16) 0.0158(5) Uani 1 1 d . . . . .
O3 O 0.16475(13) 0.36276(15) 0.62317(10) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.4405(2) 0.1921(2) 0.44586(17) 0.0217(5) Uani 1 1 d . . . . .
H4 H 0.365127 0.193623 0.417185 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5082(2) 0.1054(3) 0.4189(2) 0.0313(6) Uani 1 1 d . . . . .
H5 H 0.480120 0.049329 0.370889 0.038 Uiso 1 1 calc R U . . .
C8 C 0.59387(19) 0.2740(2) 0.55877(18) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.6606(2) 0.1790(3) 0.5295(2) 0.0330(7) Uani 1 1 d . . . . .
H7 H 0.735704 0.172396 0.558305 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6200(3) 0.0982(3) 0.4620(2) 0.0378(8) Uani 1 1 d . . . . .
H6 H 0.666620 0.036609 0.443451 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6324(2) 0.3609(2) 0.62739(18) 0.0241(6) Uani 1 1 d . . . . .
C10 C 0.5667(2) 0.4524(2) 0.65668(16) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.6053(2) 0.5405(3) 0.72762(17) 0.0281(6) Uani 1 1 d . . . . .
H11 H 0.680061 0.537085 0.757773 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5385(2) 0.6281(3) 0.75280(18) 0.0326(7) Uani 1 1 d . . . . .
H12 H 0.566475 0.685155 0.800213 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4266(2) 0.6354(3) 0.70881(18) 0.0284(6) Uani 1 1 d . . . . .
H13 H 0.380283 0.698404 0.725999 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3856(2) 0.5526(2) 0.64217(17) 0.0204(5) Uani 1 1 d . . . . .
H14 H 0.310053 0.558009 0.614384 0.024 Uiso 1 1 calc R U . . .
C15 C 0.45198(19) 0.4578(2) 0.61241(15) 0.0149(5) Uani 1 1 d . . . . .
O2 O 0.09370(12) 0.29067(16) 0.46607(10) 0.0162(3) Uani 1 1 d D . . . .
C16 C -0.0115(6) 0.2322(8) 0.4745(8) 0.0173(9) Uani 0.660(17) 1 d D U P A 1
H16 H -0.011653 0.215533 0.539651 0.021 Uiso 0.660(17) 1 calc R U P A 1
C17 C -0.0248(6) 0.1095(7) 0.4231(6) 0.0370(16) Uani 0.660(17) 1 d D U P A 1
H17A H -0.026434 0.126023 0.358977 0.055 Uiso 0.660(17) 1 calc R U P A 1
H17B H -0.093836 0.069109 0.429948 0.055 Uiso 0.660(17) 1 calc R U P A 1
H17C H 0.037050 0.053701 0.446851 0.055 Uiso 0.660(17) 1 calc R U P A 1
C18 C -0.0999(4) 0.3262(6) 0.4384(7) 0.0359(19) Uani 0.660(17) 1 d D U P A 1
H18A H -0.096560 0.346858 0.375782 0.054 Uiso 0.660(17) 1 calc R U P A 1
H18B H -0.088786 0.402866 0.475218 0.054 Uiso 0.660(17) 1 calc R U P A 1
H18C H -0.172066 0.289977 0.440744 0.054 Uiso 0.660(17) 1 calc R U P A 1
C16A C -0.0127(11) 0.2453(16) 0.4839(16) 0.0173(9) Uani 0.340(17) 1 d D . P A 2
H16A H -0.000321 0.195802 0.541350 0.021 Uiso 0.340(17) 1 calc R U P A 2
C17A C -0.0584(12) 0.161(2) 0.4058(8) 0.041(4) Uani 0.340(17) 1 d D U P A 2
H17D H -0.070285 0.209590 0.349624 0.062 Uiso 0.340(17) 1 calc R U P A 2
H17E H -0.128469 0.124973 0.414470 0.062 Uiso 0.340(17) 1 calc R U P A 2
H17F H -0.006158 0.092418 0.402193 0.062 Uiso 0.340(17) 1 calc R U P A 2
C18A C -0.0819(8) 0.3594(10) 0.4928(13) 0.034(3) Uani 0.340(17) 1 d D U P A 2
H18D H -0.089119 0.410992 0.438166 0.050 Uiso 0.340(17) 1 calc R U P A 2
H18E H -0.046649 0.409109 0.545268 0.050 Uiso 0.340(17) 1 calc R U P A 2
H18F H -0.155008 0.332504 0.500924 0.050 Uiso 0.340(17) 1 calc R U P A 2
C20 C 0.1050(2) 0.2204(3) 0.73098(17) 0.0240(5) Uani 1 1 d . . . . .
H20A H 0.029834 0.252551 0.712348 0.036 Uiso 1 1 calc R U . . .
H20B H 0.117520 0.196051 0.794767 0.036 Uiso 1 1 calc R U . . .
H20C H 0.115015 0.146807 0.694228 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1766(2) 0.4395(3) 0.77277(18) 0.0289(6) Uani 1 1 d . . . . .
H21A H 0.231025 0.501653 0.761985 0.043 Uiso 1 1 calc R U . . .
H21B H 0.189914 0.417933 0.837091 0.043 Uiso 1 1 calc R U . . .
H21C H 0.102495 0.474939 0.754699 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1862(2) 0.3220(2) 0.71802(15) 0.0185(5) Uani 1 1 d . . . . .
H19 H 0.262691 0.287984 0.734624 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 C9 1.910(2) . ?
O1 P1 1.4679(17) . ?
P1 O2 1.5782(16) . ?
P1 O3 1.5829(16) . ?
P1 C1 1.805(2) . ?
C1 C2 1.518(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C15 1.405(3) . ?
C2 C3 1.409(3) . ?
C3 C4 1.424(4) . ?
C3 C8 1.446(3) . ?
O3 C19 1.470(3) . ?
C4 C5 1.360(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9500 . ?
C8 C9 1.400(4) . ?
C8 C7 1.427(4) . ?
C7 C6 1.352(5) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C9 C10 1.394(4) . ?
C10 C11 1.432(4) . ?
C10 C15 1.449(3) . ?
C11 C12 1.348(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(3) . ?
C14 H14 0.9500 . ?
O2 C16 1.471(7) . ?
O2 C16A 1.477(14) . ?
C16 C18 1.503(9) . ?
C16 C17 1.509(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16A C17A 1.503(16) . ?
C16A C18A 1.505(14) . ?
C16A H16A 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C20 C19 1.513(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C19 1.513(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19 1.0000 . ?

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 P1 O2 116.40(10) . . ?
O1 P1 O3 113.59(9) . . ?
O2 P1 O3 103.63(9) . . ?
O1 P1 C1 116.07(10) . . ?
O2 P1 C1 98.97(9) . . ?
O3 P1 C1 106.41(10) . . ?
C2 C1 P1 114.22(15) . . ?
C2 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 H1AB 108.7 . . ?
P1 C1 H1AB 108.7 . . ?
H1A C1 H1AB 107.6 . . ?
C15 C2 C3 120.5(2) . . ?
C15 C2 C1 120.1(2) . . ?
C3 C2 C1 119.4(2) . . ?
C2 C3 C4 122.6(2) . . ?
C2 C3 C8 120.1(2) . . ?
C4 C3 C8 117.3(2) . . ?
C19 O3 P1 123.47(15) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C9 C8 C7 124.1(2) . . ?
C9 C8 C3 117.6(2) . . ?
C7 C8 C3 118.3(3) . . ?
C6 C7 C8 121.9(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C10 C9 C8 123.9(2) . . ?
C10 C9 Br1 118.0(2) . . ?
C8 C9 Br1 118.1(2) . . ?
C9 C10 C11 124.2(2) . . ?
C9 C10 C15 117.6(2) . . ?
C11 C10 C15 118.3(2) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 122.3(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C2 C15 C14 122.5(2) . . ?
C2 C15 C10 120.3(2) . . ?
C14 C15 C10 117.2(2) . . ?
C16 O2 P1 121.7(5) . . ?
C16A O2 P1 118.6(10) . . ?
O2 C16 C18 106.5(6) . . ?
O2 C16 C17 109.2(5) . . ?
C18 C16 C17 112.7(7) . . ?
O2 C16 H16 109.4 . . ?
C18 C16 H16 109.4 . . ?
C17 C16 H16 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C16A C17A 105.3(13) . . ?
O2 C16A C18A 107.4(11) . . ?
C17A C16A C18A 114.7(15) . . ?
O2 C16A H16A 109.8 . . ?
C17A C16A H16A 109.8 . . ?
C18A C16A H16A 109.8 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C19 C20 109.74(19) . . ?
O3 C19 C21 105.8(2) . . ?
C20 C19 C21 113.0(2) . . ?
O3 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C21 C19 H19 109.4 . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0908
_database_code_depnum_ccdc_archive 'CCDC 2021051'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_sv0908              
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O1       .       2.78 Ang.
RESPONSE: The -I-effect of the fluoride substituents most likely causes a depletion of electron density at the bromide substituent of each molecule. To compensate for this lack of electron density, the P=O oxygen atom of a neighboring molecule donates electron density to the bromide forming a so-called halogen bond. Thus, the O...Br distance (2.773 \%A) is shorter than the sum of the van der Waals radii of both atoms (3.35 \%A) causing an A-Alert upon cif-file check.
;
# Added during the CSD deposition process: Thursday 08 October 2020 02:46 PM
# end Validation Reply Form


_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 Br F4 O3 P'
_chemical_formula_sum            'C13 H16 Br F4 O3 P'
_chemical_formula_weight         407.14
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6543(6)
_cell_length_b                   11.3119(8)
_cell_length_c                   11.4882(9)
_cell_angle_alpha                115.082(6)
_cell_angle_beta                 97.147(6)
_cell_angle_gamma                106.395(6)
_cell_volume                     829.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.75
_cell_measurement_theta_min      4.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  0.5356
_exptl_absorpt_correction_T_min  0.1315
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6462
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.479
_diffrn_reflns_theta_min         4.428
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2882
_reflns_number_total             3010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.052
_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)+(0.0753P)²+0.8702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_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)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.49432(4) 0.78928(3) 0.21288(3) 0.02635(14) Uani 1 1 d . . . . .
P1 P 0.48863(8) 0.16933(6) 0.23382(6) 0.01666(17) Uani 1 1 d . . . . .
F1 F 0.1858(2) 0.24998(17) 0.02097(17) 0.0291(4) Uani 1 1 d . . . . .
O1 O 0.4923(3) 0.03116(19) 0.20569(19) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.5229(4) 0.2093(3) 0.1003(2) 0.0201(5) Uani 1 1 d . . . . .
H1A H 0.6478 0.2085 0.0866 0.024 Uiso 1 1 calc R . . . .
H1B H 0.4241 0.1346 0.0165 0.024 Uiso 1 1 calc R . . . .
F2 F 0.1720(2) 0.49931(18) 0.07214(19) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.2987(2) 0.18835(18) 0.26245(18) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.5145(4) 0.3492(3) 0.1261(2) 0.0189(5) Uani 1 1 d . . . . .
F3 F 0.8327(2) 0.71414(17) 0.27930(18) 0.0334(4) Uani 1 1 d . . . . .
O3 O 0.6487(2) 0.30236(18) 0.35475(17) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.3476(4) 0.3644(3) 0.0871(3) 0.0210(5) Uani 1 1 d . . . . .
F4 F 0.8451(2) 0.46407(17) 0.22701(17) 0.0284(4) Uani 1 1 d . . . . .
C4 C 0.3390(4) 0.4925(3) 0.1126(3) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.5013(4) 0.6141(3) 0.1802(3) 0.0228(5) Uani 1 1 d . . . . .
C6 C 0.6708(4) 0.6007(3) 0.2178(3) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.6770(4) 0.4714(3) 0.1905(3) 0.0210(5) Uani 1 1 d . . . . .
C8 C 0.1303(4) 0.0703(3) 0.2405(3) 0.0258(6) Uani 1 1 d . . . . .
H8 H 0.1276 -0.0191 0.1666 0.031 Uiso 1 1 calc R . . . .
C9 C -0.0393(4) 0.1009(3) 0.1983(3) 0.0329(7) Uani 1 1 d . . . . .
H9A H -0.0297 0.1933 0.2666 0.049 Uiso 1 1 calc GR . . . .
H9B H -0.1557 0.0285 0.1883 0.049 Uiso 1 1 calc GR . . . .
H9C H -0.0425 0.1007 0.1127 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.1420(5) 0.0602(4) 0.3678(4) 0.0413(8) Uani 1 1 d . . . . .
H10A H 0.2576 0.0444 0.3916 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.0309 -0.0184 0.3543 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.1451 0.1480 0.4403 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.6655(4) 0.3346(3) 0.4949(2) 0.0216(5) Uani 1 1 d . . . . .
H11 H 0.5364 0.3032 0.5070 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7595(4) 0.4927(3) 0.5753(3) 0.0295(6) Uani 1 1 d . . . . .
H12A H 0.8833 0.5232 0.5596 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.7770 0.5220 0.6708 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.6794 0.5356 0.5479 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.7801(4) 0.2584(3) 0.5290(3) 0.0308(6) Uani 1 1 d . . . . .
H13A H 0.7144 0.1567 0.4708 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.7945 0.2806 0.6227 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.9057 0.2885 0.5155 0.046 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C5 1.873(3) . ?
P1 O1 1.4653(18) . ?
P1 C1 1.803(3) . ?
P1 O2 1.5824(18) . ?
P1 O3 1.5681(18) . ?
F1 C3 1.347(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.503(3) . ?
F2 C4 1.339(3) . ?
O2 C8 1.473(3) . ?
C2 C3 1.382(4) . ?
C2 C7 1.392(4) . ?
F3 C6 1.340(3) . ?
O3 C11 1.471(3) . ?
C3 C4 1.375(4) . ?
F4 C7 1.339(3) . ?
C4 C5 1.388(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.377(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.509(4) . ?
C8 C10 1.509(5) . ?
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 1.509(4) . ?
C11 C13 1.515(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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 P1 C1 112.97(11) . . ?
O1 P1 O2 113.88(11) . . ?
O1 P1 O3 117.66(10) . . ?
O2 P1 C1 106.92(11) . . ?
O3 P1 C1 100.12(11) . . ?
O3 P1 O2 103.83(10) . . ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.60(18) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C8 O2 P1 122.44(16) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 C7 116.2(2) . . ?
C7 C2 C1 121.3(2) . . ?
C11 O3 P1 122.88(15) . . ?
F1 C3 C2 119.4(2) . . ?
F1 C3 C4 117.9(2) . . ?
C4 C3 C2 122.7(2) . . ?
F2 C4 C3 119.4(2) . . ?
F2 C4 C5 120.1(2) . . ?
C3 C4 C5 120.5(2) . . ?
C4 C5 Br1 121.3(2) . . ?
C6 C5 Br1 120.9(2) . . ?
C6 C5 C4 117.7(2) . . ?
F3 C6 C5 120.1(2) . . ?
F3 C6 C7 118.9(2) . . ?
C7 C6 C5 121.0(2) . . ?
F4 C7 C2 119.6(2) . . ?
F4 C7 C6 118.5(2) . . ?
C6 C7 C2 121.9(2) . . ?
O2 C8 H8 109.5 . . ?
O2 C8 C9 106.0(2) . . ?
O2 C8 C10 108.7(2) . . ?
C9 C8 H8 109.5 . . ?
C10 C8 H8 109.5 . . ?
C10 C8 C9 113.6(3) . . ?
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 . . ?
O3 C11 H11 109.9 . . ?
O3 C11 C12 104.9(2) . . ?
O3 C11 C13 108.7(2) . . ?
C12 C11 H11 109.9 . . ?
C12 C11 C13 113.5(2) . . ?
C13 C11 H11 109.9 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2902
_database_code_depnum_ccdc_archive 'CCDC 2021052'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H63 N3 Nd O18 P3'
_chemical_formula_sum            'C39 H63 N3 Nd O18 P3'
_chemical_formula_weight         1099.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.3724(7)
_cell_length_b                   20.4341(6)
_cell_length_c                   16.3173(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.312(3)
_cell_angle_gamma                90
_cell_volume                     5083.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.34
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.3265
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35429
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.720
_diffrn_reflns_theta_min         1.258
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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_source                   ?
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                16024
_reflns_number_total             19054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 6647 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         19054
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+6.8169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H48A,H48B,H48C} of C48, All C(H,H) groups
 At 1.5 times of:
  {H35A,H35B,H35C} of C35, {H77A,H77B,H77C} of C77, {H75A,H75B,H75C} of C75,
  {H38A,H38B,H38C} of C38, {H36A,H36B,H36C} of C36, {H78A,H78B,H78C} of C78,
  {H74A,H74B,H74C} of C74, {H39A,H39B,H39C} of C39, {H13D,H13E,H13F} of C13A,
  {H9A,H9B,H9C} of C9, {H10A,H10B,H10C} of C10, {H9AA,H9AB,H9AC} of C9A, {H10D,
  H10E,H10F} of C10A, {H12A,H12B,H12C} of C12, {H13A,H13B,H13C} of C13, {H12D,
  H12E,H12F} of C12A, {H49D,H49E,H49F} of C49A, {H49A,H49B,H49C} of C49, {H48D,
  H48E,H48F} of C48A, {H65A,H65B,H65C} of C65, {H64A,H64B,H64C} of C64, {H25A,
  H25B,H25C} of C25, {H51A,H51B,H51C} of C51, {H61A,H61B,H61C} of C61, {H26A,
  H26B,H26C} of C26, {H62A,H62B,H62C} of C62, {H52A,H52B,H52C} of C52, {H23A,
  H23B,H23C} of C23, {H22A,H22B,H22C} of C22
2. Uiso/Uaniso restraints and constraints
O2 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O2A \\sim C8A \\sim C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O3 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O3A \\sim C11A \\sim C12A \\sim C13A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O20 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O20A \\sim C47A \\sim C48A \\sim C49A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C49) = Uanis(C49A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
3. Rigid body (RIGU) restrains
 C9, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O20A, C47A, C48A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C28, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C10A, C9, C9A, C8A, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
4. Same fragment restrains
{P2, O5, C21, C22, C23} sigma for 1-2: 0.02, 1-3: 0.04
{P1, O2A, C8A, C9A, C10A} sigma for 1-2: 0.02, 1-3: 0.04
as
{P1, O2, C8, C9, C10}
{O3A, C11A, C12A, C13A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O3, C11, C12, C13}
{P4, O20A, C47A, C48A, C49A} sigma for 1-2: 0.02, 1-3: 0.04
as
{P4, O20, C47, C48, C49}
{P3, C27A, C28A, C29A, C30A, C31A, C32A, C33A} sigma for 1-2: 0.02, 1-3: 0.04
as
{P3, C27, C28, C29, C30, C31, C32, C33}
5. Others
 Sof(O2A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(O2)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(O3A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(2)
 Sof(O3)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
 Sof(O20A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(3)
 Sof(O20)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(3)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=1-FVAR(4)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C8A(H8A), C11(H11), C11A(H11A), C47(H47), C47A(H47A), C21(H21),
 C24(H24), C50(H50), C60(H60), C63(H63), C73(H73), C76(H76), C34(H34), C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C40(H40A,H40B), C53(H53A,H53B), C66(H66A,H66B),
 C27(H27A,H27B), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C7(H7), C6(H6), C20(H20), C16(H16), C18(H18), C17(H17),
 C19(H19), C42(H42), C43(H43), C46(H46), C45(H45), C44(H44), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C3(H3)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C48A(H48D,H48E,
 H48F), C49A(H49D,H49E,H49F), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C74(H74A,H74B,H74C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C75(H75A,H75B,H75C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.42988(3) 0.47916(2) 0.51997(3) 0.03591(13) Uani 1 1 d . . . . .
C1 C 0.6969(6) 0.4035(5) 0.6161(6) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.6866 0.4410 0.6521 0.061 Uiso 1 1 calc R . . . .
H1B H 0.6588 0.3671 0.6301 0.061 Uiso 1 1 calc R . . . .
N1 N 0.4227(5) 0.4231(3) 0.6871(4) 0.0380(15) Uani 1 1 d . . . . .
O1 O 0.5714(4) 0.4465(3) 0.4975(4) 0.0437(14) Uani 1 1 d . . . . .
P1 P 0.66440(16) 0.42626(13) 0.51317(15) 0.0461(5) Uani 1 1 d D . . . .
O2 O 0.7297(9) 0.4643(8) 0.4731(12) 0.048(4) Uani 0.49(2) 1 d D U P A 1
C8 C 0.7338(19) 0.5292(10) 0.4408(17) 0.064(6) Uani 0.49(2) 1 d D U P A 1
H8 H 0.6825 0.5413 0.3996 0.077 Uiso 0.49(2) 1 calc R . P A 1
C9 C 0.754(3) 0.5770(18) 0.508(3) 0.121(9) Uani 0.49(2) 1 d D U P A 1
H9A H 0.7386 0.6210 0.4875 0.181 Uiso 0.49(2) 1 calc GR . P A 1
H9B H 0.8168 0.5753 0.5284 0.181 Uiso 0.49(2) 1 calc GR . P A 1
H9C H 0.7202 0.5664 0.5534 0.181 Uiso 0.49(2) 1 calc GR . P A 1
C10 C 0.8177(15) 0.5207(11) 0.4048(15) 0.064(5) Uani 0.49(2) 1 d D U P A 1
H10A H 0.8135 0.4821 0.3689 0.095 Uiso 0.49(2) 1 calc GR . P A 1
H10B H 0.8661 0.5149 0.4494 0.095 Uiso 0.49(2) 1 calc GR . P A 1
H10C H 0.8286 0.5596 0.3724 0.095 Uiso 0.49(2) 1 calc GR . P A 1
O2A O 0.7285(8) 0.4899(7) 0.5109(9) 0.036(4) Uani 0.51(2) 1 d D U P A 2
C8A C 0.7142(17) 0.5340(10) 0.4441(14) 0.062(6) Uani 0.51(2) 1 d D U P A 2
H8A H 0.6496 0.5282 0.4287 0.074 Uiso 0.51(2) 1 calc R . P A 2
C9A C 0.7167(16) 0.6028(10) 0.4661(17) 0.067(6) Uani 0.51(2) 1 d D U P A 2
H9AA H 0.7147 0.6294 0.4160 0.101 Uiso 0.51(2) 1 calc GR . P A 2
H9AB H 0.7709 0.6121 0.5027 0.101 Uiso 0.51(2) 1 calc GR . P A 2
H9AC H 0.6661 0.6133 0.4947 0.101 Uiso 0.51(2) 1 calc GR . P A 2
C10A C 0.742(4) 0.5353(15) 0.3634(19) 0.155(13) Uani 0.51(2) 1 d D U P A 2
H10D H 0.7088 0.5023 0.3284 0.232 Uiso 0.51(2) 1 calc GR . P A 2
H10E H 0.8044 0.5257 0.3677 0.232 Uiso 0.51(2) 1 calc GR . P A 2
H10F H 0.7301 0.5788 0.3389 0.232 Uiso 0.51(2) 1 calc GR . P A 2
O3 O 0.6892(8) 0.3810(8) 0.4485(9) 0.042(4) Uani 0.54(2) 1 d D U P A 1
C11 C 0.6227(16) 0.3470(10) 0.3908(12) 0.054(5) Uani 0.54(2) 1 d D U P A 1
H11 H 0.5671 0.3423 0.4162 0.065 Uiso 0.54(2) 1 calc R . P A 1
C12 C 0.661(2) 0.2805(10) 0.3787(15) 0.075(8) Uani 0.54(2) 1 d D U P A 1
H12A H 0.6235 0.2568 0.3356 0.112 Uiso 0.54(2) 1 calc GR . P A 1
H12B H 0.6652 0.2559 0.4306 0.112 Uiso 0.54(2) 1 calc GR . P A 1
H12C H 0.7199 0.2855 0.3621 0.112 Uiso 0.54(2) 1 calc GR . P A 1
C13 C 0.6061(16) 0.3856(12) 0.3137(12) 0.072(7) Uani 0.54(2) 1 d D U P A 1
H13A H 0.5666 0.3612 0.2728 0.108 Uiso 0.54(2) 1 calc GR . P A 1
H13B H 0.6618 0.3937 0.2921 0.108 Uiso 0.54(2) 1 calc GR . P A 1
H13C H 0.5791 0.4275 0.3252 0.108 Uiso 0.54(2) 1 calc GR . P A 1
O3A O 0.6745(11) 0.3487(10) 0.4768(10) 0.052(5) Uani 0.46(2) 1 d D U P A 2
C11A C 0.676(2) 0.3345(13) 0.3883(14) 0.069(8) Uani 0.46(2) 1 d D U P A 2
H11A H 0.7052 0.3710 0.3616 0.083 Uiso 0.46(2) 1 calc R . P A 2
C12A C 0.730(3) 0.2730(17) 0.388(2) 0.127(18) Uani 0.46(2) 1 d D U P A 2
H12D H 0.7403 0.2633 0.3312 0.190 Uiso 0.46(2) 1 calc GR . P A 2
H12E H 0.6976 0.2366 0.4093 0.190 Uiso 0.46(2) 1 calc GR . P A 2
H12F H 0.7856 0.2792 0.4228 0.190 Uiso 0.46(2) 1 calc GR . P A 2
C13A C 0.5853(18) 0.3245(15) 0.3450(18) 0.079(9) Uani 0.46(2) 1 d D U P A 2
H13D H 0.5882 0.3147 0.2866 0.119 Uiso 0.46(2) 1 calc GR . P A 2
H13E H 0.5508 0.3644 0.3493 0.119 Uiso 0.46(2) 1 calc GR . P A 2
H13F H 0.5575 0.2880 0.3705 0.119 Uiso 0.46(2) 1 calc GR . P A 2
Nd2 Nd 0.92709(3) 0.52896(2) 0.02558(3) 0.03945(15) Uani 1 1 d . . . . .
C2 C 0.7911(6) 0.3823(5) 0.6363(6) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.4456(5) 0.5202(5) 0.3502(5) 0.053(2) Uani 1 1 d . . . . .
P2 P 0.32937(15) 0.30953(11) 0.51531(14) 0.0405(5) Uani 1 1 d D . . . .
N5 N 0.8828(6) 0.5684(4) -0.1472(5) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.9651(7) 0.3404(6) 0.6735(7) 0.065(3) Uani 1 1 d . . . . .
H5 H 1.0241 0.3264 0.6871 0.078 Uiso 1 1 calc R . . . .
O5 O 0.3792(4) 0.2480(3) 0.5523(4) 0.0457(15) Uani 1 1 d D . . . .
P5 P 0.90011(17) 0.34231(12) 0.00363(15) 0.0449(5) Uani 1 1 d . . . . .
O4 O 0.3889(4) 0.3661(3) 0.5071(4) 0.0398(13) Uani 1 1 d . . . . .
P4 P 0.70595(16) 0.60003(12) -0.00457(15) 0.0424(5) Uani 1 1 d D . . . .
O20 O 0.692(2) 0.6141(12) 0.0858(11) 0.035(7) Uani 0.47(2) 1 d D U P B 1
C47 C 0.630(2) 0.5858(17) 0.136(3) 0.057(11) Uani 0.47(2) 1 d D U P B 1
H47 H 0.6513 0.5988 0.1946 0.069 Uiso 0.47(2) 1 calc R . P B 1
C48 C 0.6310(15) 0.5146(9) 0.1357(14) 0.054(7) Uani 0.47(2) 1 d D U P B 1
H48A H 0.6032 0.4987 0.0820 0.065 Uiso 0.47(2) 1 calc GR . P B 1
H48B H 0.5989 0.4979 0.1795 0.065 Uiso 0.47(2) 1 calc GR . P B 1
H48C H 0.6919 0.4992 0.1451 0.065 Uiso 0.47(2) 1 calc GR . P B 1
C49 C 0.543(4) 0.620(5) 0.115(7) 0.062(7) Uani 0.47(2) 1 d D U P B 1
H49A H 0.5157 0.6058 0.0604 0.094 Uiso 0.47(2) 1 calc GR . P B 1
H49B H 0.5518 0.6673 0.1154 0.094 Uiso 0.47(2) 1 calc GR . P B 1
H49C H 0.5039 0.6085 0.1564 0.094 Uiso 0.47(2) 1 calc GR . P B 1
O20A O 0.682(3) 0.6153(17) 0.0820(14) 0.074(11) Uani 0.53(2) 1 d D U P B 2
C47A C 0.623(2) 0.578(2) 0.128(2) 0.068(9) Uani 0.53(2) 1 d D U P B 2
H47A H 0.6069 0.5357 0.0987 0.082 Uiso 0.53(2) 1 calc R . P B 2
C48A C 0.6660(14) 0.5636(11) 0.2123(11) 0.063(6) Uani 0.53(2) 1 d D U P B 2
H48D H 0.7156 0.5340 0.2092 0.095 Uiso 0.53(2) 1 calc GR . P B 2
H48E H 0.6239 0.5430 0.2446 0.095 Uiso 0.53(2) 1 calc GR . P B 2
H48F H 0.6872 0.6046 0.2392 0.095 Uiso 0.53(2) 1 calc GR . P B 2
C49A C 0.541(4) 0.620(4) 0.127(6) 0.062(7) Uani 0.53(2) 1 d D U P B 2
H49D H 0.5172 0.6298 0.0694 0.094 Uiso 0.53(2) 1 calc GR . P B 2
H49E H 0.5559 0.6610 0.1564 0.094 Uiso 0.53(2) 1 calc GR . P B 2
H49F H 0.4966 0.5965 0.1535 0.094 Uiso 0.53(2) 1 calc GR . P B 2
N4 N 0.9734(6) 0.6559(4) 0.1095(5) 0.0481(19) Uani 1 1 d . . . . .
C4 C 0.9380(8) 0.4006(7) 0.6973(8) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.9796 0.4292 0.7267 0.092 Uiso 1 1 calc R . . . .
C7 C 0.8170(8) 0.3210(6) 0.6116(11) 0.090(5) Uani 1 1 d . . . . .
H7 H 0.7750 0.2925 0.5826 0.107 Uiso 1 1 calc R . . . .
O7 O 0.2772(4) 0.4926(3) 0.4744(4) 0.0426(15) Uani 1 1 d . . . . .
O6 O 0.2798(4) 0.2842(3) 0.4321(4) 0.0488(15) Uani 1 1 d . . . . .
P6 P 1.15559(16) 0.52766(13) -0.02969(14) 0.0456(5) Uani 1 1 d . . . . .
N6 N 0.9236(5) 0.4790(5) 0.1957(4) 0.0518(18) Uani 1 1 d . . . . .
C6 C 0.9035(8) 0.3012(7) 0.6290(11) 0.095(5) Uani 1 1 d . . . . .
H6 H 0.9206 0.2598 0.6100 0.114 Uiso 1 1 calc R . . . .
O8 O 0.1182(4) 0.4650(3) 0.4918(4) 0.0511(16) Uani 1 1 d . . . . .
O9 O 0.1520(4) 0.5686(3) 0.4218(4) 0.0513(16) Uani 1 1 d . . . . .
O10 O 0.4946(4) 0.4249(3) 0.6559(4) 0.0445(14) Uani 1 1 d . . . . .
O12 O 0.4133(4) 0.3896(3) 0.7462(4) 0.0497(15) Uani 1 1 d . . . . .
O11 O 0.3607(4) 0.4584(3) 0.6509(4) 0.0428(14) Uani 1 1 d . . . . .
O13 O 0.4200(4) 0.4633(3) 0.3658(4) 0.0494(17) Uani 1 1 d . . . . .
O14 O 0.4569(5) 0.5594(3) 0.4102(4) 0.0536(17) Uani 1 1 d . . . . .
C14 C 0.2452(6) 0.3298(5) 0.5756(6) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.2711 0.3574 0.6223 0.055 Uiso 1 1 calc R . . . .
H14B H 0.2013 0.3568 0.5412 0.055 Uiso 1 1 calc R . . . .
O15 O 0.4599(6) 0.5359(5) 0.2819(4) 0.084(3) Uani 1 1 d . . . . .
C15 C 0.1975(6) 0.2737(4) 0.6107(6) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.2164(7) 0.2566(5) 0.6930(6) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.2605 0.2798 0.7273 0.064 Uiso 1 1 calc R . . . .
C16 C 0.1324(6) 0.2386(5) 0.5609(7) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.1182 0.2495 0.5042 0.058 Uiso 1 1 calc R . . . .
O16 O 0.5312(4) 0.5629(3) 0.5960(4) 0.0491(15) Uani 1 1 d . . . . .
O18 O 0.4922(5) 0.6566(3) 0.6427(5) 0.0629(19) Uani 1 1 d . . . . .
C18 C 0.1087(7) 0.1724(5) 0.6769(7) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.0780 0.1380 0.6998 0.069 Uiso 1 1 calc R . . . .
C17 C 0.0887(7) 0.1877(5) 0.5951(8) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.0450 0.1635 0.5616 0.069 Uiso 1 1 calc R . . . .
O17 O 0.3964(4) 0.5912(3) 0.5734(4) 0.0529(16) Uani 1 1 d . . . . .
O19 O 0.7731(4) 0.5490(3) -0.0100(4) 0.0424(14) Uani 1 1 d . . . . .
C19 C 0.1718(7) 0.2057(5) 0.7262(7) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.1852 0.1944 0.7829 0.069 Uiso 1 1 calc R . . . .
C40 C 0.7384(7) 0.6783(5) -0.0391(7) 0.052(2) Uani 1 1 d . . . . .
H40A H 0.7954 0.6904 -0.0075 0.062 Uiso 1 1 calc R . . . .
H40B H 0.7470 0.6750 -0.0981 0.062 Uiso 1 1 calc R . . . .
C42 C 0.6752(8) 0.7650(5) 0.0453(7) 0.059(3) Uani 1 1 d . . . . .
H42 H 0.7201 0.7545 0.0888 0.071 Uiso 1 1 calc R . . . .
C41 C 0.6728(6) 0.7324(5) -0.0296(7) 0.050(2) Uani 1 1 d . . . . .
C43 C 0.6148(9) 0.8120(6) 0.0585(8) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.6172 0.8332 0.1106 0.081 Uiso 1 1 calc R . . . .
C46 C 0.6076(7) 0.7478(5) -0.0915(6) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.6047 0.7259 -0.1431 0.065 Uiso 1 1 calc R . . . .
C45 C 0.5461(8) 0.7949(5) -0.0799(8) 0.066(3) Uani 1 1 d . . . . .
H45 H 0.5005 0.8046 -0.1232 0.080 Uiso 1 1 calc R . . . .
C44 C 0.5505(8) 0.8280(5) -0.0053(8) 0.065(3) Uani 1 1 d . . . . .
H44 H 0.5094 0.8616 0.0019 0.078 Uiso 1 1 calc R . . . .
O22 O 0.9022(4) 0.4144(3) 0.0132(4) 0.0478(15) Uani 1 1 d . . . . .
C22 C 0.4517(8) 0.1963(5) 0.6738(7) 0.064(3) Uani 1 1 d D . . . .
H22A H 0.4336 0.1561 0.6435 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.4084 0.2075 0.7107 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.5091 0.1894 0.7064 0.097 Uiso 1 1 calc GR . . . .
C21 C 0.4579(6) 0.2510(5) 0.6138(6) 0.050(2) Uani 1 1 d D . . . .
H21 H 0.4599 0.2939 0.6435 0.060 Uiso 1 1 calc R . . . .
O21 O 0.6162(4) 0.5819(3) -0.0537(4) 0.0490(15) Uani 1 1 d . . . . .
O23 O 0.8318(5) 0.3110(3) 0.0517(4) 0.0522(16) Uani 1 1 d . . . . .
C23 C 0.5351(7) 0.2447(6) 0.5701(8) 0.069(3) Uani 1 1 d D . . . .
H23A H 0.5320 0.2032 0.5396 0.104 Uiso 1 1 calc GR . . . .
H23B H 0.5883 0.2454 0.6102 0.104 Uiso 1 1 calc GR . . . .
H23C H 0.5365 0.2812 0.5314 0.104 Uiso 1 1 calc GR . . . .
C24 C 0.3300(8) 0.2597(5) 0.3660(7) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.3900 0.2459 0.3908 0.070 Uiso 1 1 calc R . . . .
O24 O 0.9899(5) 0.3084(4) 0.0356(4) 0.0583(18) Uani 1 1 d . . . . .
O25 O 1.0694(4) 0.5051(3) -0.0087(4) 0.0477(15) Uani 1 1 d . . . . .
C25 C 0.2820(10) 0.2034(6) 0.3267(9) 0.084(4) Uani 1 1 d . . . . .
H25A H 0.2242 0.2177 0.3005 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.2747 0.1702 0.3686 0.126 Uiso 1 1 calc GR . . . .
H25C H 0.3151 0.1848 0.2848 0.126 Uiso 1 1 calc GR . . . .
O26 O 1.2281(4) 0.5359(4) 0.0458(4) 0.0535(17) Uani 1 1 d . . . . .
C26 C 0.3365(14) 0.3140(7) 0.3067(8) 0.122(7) Uani 1 1 d . . . . .
H26A H 0.3793 0.3026 0.2694 0.183 Uiso 1 1 calc GR . . . .
H26B H 0.3554 0.3540 0.3371 0.183 Uiso 1 1 calc GR . . . .
H26C H 0.2790 0.3213 0.2745 0.183 Uiso 1 1 calc GR . . . .
O27 O 1.1958(4) 0.4779(4) -0.0867(4) 0.0529(16) Uani 1 1 d . . . . .
O28 O 0.8961(4) 0.6317(3) 0.1015(4) 0.0520(16) Uani 1 1 d . . . . .
O29 O 1.0295(4) 0.6235(3) 0.0768(4) 0.0517(16) Uani 1 1 d . . . . .
C50 C 0.6027(6) 0.5269(5) -0.1135(5) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.6477 0.4923 -0.0979 0.055 Uiso 1 1 calc R . . . .
C51 C 0.5133(7) 0.5007(5) -0.1031(7) 0.057(3) Uani 1 1 d . . . . .
H51A H 0.4980 0.4653 -0.1429 0.085 Uiso 1 1 calc GR . . . .
H51B H 0.4699 0.5359 -0.1128 0.085 Uiso 1 1 calc GR . . . .
H51C H 0.5137 0.4838 -0.0469 0.085 Uiso 1 1 calc GR . . . .
C52 C 0.6111(8) 0.5511(6) -0.1976(7) 0.066(3) Uani 1 1 d . . . . .
H52A H 0.6045 0.5145 -0.2367 0.099 Uiso 1 1 calc GR . . . .
H52B H 0.6689 0.5712 -0.1981 0.099 Uiso 1 1 calc GR . . . .
H52C H 0.5654 0.5838 -0.2138 0.099 Uiso 1 1 calc GR . . . .
C53 C 0.8785(7) 0.3158(6) -0.1004(6) 0.056(2) Uani 1 1 d . . . . .
H53A H 0.9059 0.3470 -0.1359 0.068 Uiso 1 1 calc R . . . .
H53B H 0.9067 0.2727 -0.1054 0.068 Uiso 1 1 calc R . . . .
C54 C 0.7838(6) 0.3100(5) -0.1319(5) 0.047(2) Uani 1 1 d . . . . .
C55 C 0.7339(7) 0.3650(5) -0.1573(6) 0.052(2) Uani 1 1 d . . . . .
H55 H 0.7607 0.4070 -0.1565 0.063 Uiso 1 1 calc R . . . .
C56 C 0.6452(7) 0.3583(6) -0.1838(7) 0.058(3) Uani 1 1 d . . . . .
H56 H 0.6117 0.3956 -0.2031 0.070 Uiso 1 1 calc R . . . .
C57 C 0.6053(8) 0.2986(6) -0.1825(7) 0.068(3) Uani 1 1 d . . . . .
H57 H 0.5439 0.2950 -0.1984 0.081 Uiso 1 1 calc R . . . .
C58 C 0.6533(8) 0.2438(6) -0.1584(8) 0.069(3) Uani 1 1 d . . . . .
H58 H 0.6255 0.2022 -0.1587 0.083 Uiso 1 1 calc R . . . .
C59 C 0.7447(8) 0.2496(5) -0.1331(6) 0.058(3) Uani 1 1 d . . . . .
H59 H 0.7787 0.2118 -0.1172 0.070 Uiso 1 1 calc R . . . .
C60 C 0.7757(8) 0.3466(5) 0.1032(7) 0.064(3) Uani 1 1 d . . . . .
H60 H 0.7976 0.3925 0.1121 0.076 Uiso 1 1 calc R . . . .
C61 C 0.6834(9) 0.3476(7) 0.0579(9) 0.087(4) Uani 1 1 d . . . . .
H61A H 0.6842 0.3661 0.0026 0.130 Uiso 1 1 calc GR . . . .
H61B H 0.6459 0.3744 0.0887 0.130 Uiso 1 1 calc GR . . . .
H61C H 0.6604 0.3028 0.0531 0.130 Uiso 1 1 calc GR . . . .
C62 C 0.7815(12) 0.3119(11) 0.1840(9) 0.120(6) Uani 1 1 d . . . . .
H62A H 0.7595 0.2672 0.1751 0.181 Uiso 1 1 calc GR . . . .
H62B H 0.7460 0.3352 0.2205 0.181 Uiso 1 1 calc GR . . . .
H62C H 0.8427 0.3107 0.2094 0.181 Uiso 1 1 calc GR . . . .
C63 C 1.0284(8) 0.3183(6) 0.1212(7) 0.060(3) Uani 1 1 d . . . . .
H63 H 0.9931 0.3513 0.1480 0.072 Uiso 1 1 calc R . . . .
C64 C 1.1193(9) 0.3440(8) 0.1188(9) 0.093(4) Uani 1 1 d . . . . .
H64A H 1.1537 0.3118 0.0923 0.139 Uiso 1 1 calc GR . . . .
H64B H 1.1472 0.3522 0.1753 0.139 Uiso 1 1 calc GR . . . .
H64C H 1.1164 0.3850 0.0873 0.139 Uiso 1 1 calc GR . . . .
C65 C 1.0273(11) 0.2547(6) 0.1657(9) 0.092(5) Uani 1 1 d . . . . .
H65A H 0.9665 0.2413 0.1681 0.139 Uiso 1 1 calc GR . . . .
H65B H 1.0577 0.2596 0.2219 0.139 Uiso 1 1 calc GR . . . .
H65C H 1.0571 0.2213 0.1363 0.139 Uiso 1 1 calc GR . . . .
C66 C 1.1499(7) 0.6066(5) -0.0765(6) 0.052(2) Uani 1 1 d . . . . .
H66A H 1.1012 0.6070 -0.1225 0.062 Uiso 1 1 calc R . . . .
H66B H 1.1363 0.6394 -0.0353 0.062 Uiso 1 1 calc R . . . .
C67 C 1.2333(6) 0.6265(5) -0.1094(5) 0.044(2) Uani 1 1 d . . . . .
C68 C 1.2389(7) 0.6228(5) -0.1934(6) 0.057(3) Uani 1 1 d . . . . .
H68 H 1.1894 0.6085 -0.2299 0.068 Uiso 1 1 calc R . . . .
C69 C 1.3158(8) 0.6397(5) -0.2256(7) 0.062(3) Uani 1 1 d . . . . .
H69 H 1.3191 0.6360 -0.2832 0.074 Uiso 1 1 calc R . . . .
C70 C 1.3856(7) 0.6616(5) -0.1738(7) 0.054(2) Uani 1 1 d . . . . .
H70 H 1.4380 0.6734 -0.1954 0.065 Uiso 1 1 calc R . . . .
C71 C 1.3817(7) 0.6669(5) -0.0901(6) 0.054(2) Uani 1 1 d . . . . .
H71 H 1.4307 0.6826 -0.0542 0.065 Uiso 1 1 calc R . . . .
C72 C 1.3053(7) 0.6489(5) -0.0591(6) 0.050(2) Uani 1 1 d . . . . .
H72 H 1.3028 0.6523 -0.0014 0.060 Uiso 1 1 calc R . . . .
C73 C 1.2706(7) 0.4815(6) 0.0924(6) 0.057(2) Uani 1 1 d . . . . .
H73 H 1.2437 0.4395 0.0704 0.069 Uiso 1 1 calc R . . . .
C74 C 1.3661(8) 0.4827(9) 0.0794(9) 0.092(4) Uani 1 1 d . . . . .
H74A H 1.3709 0.4788 0.0202 0.138 Uiso 1 1 calc GR . . . .
H74B H 1.3969 0.4461 0.1091 0.138 Uiso 1 1 calc GR . . . .
H74C H 1.3925 0.5241 0.1003 0.138 Uiso 1 1 calc GR . . . .
C76 C 1.1430(7) 0.4409(6) -0.1509(6) 0.057(3) Uani 1 1 d . . . . .
H76 H 1.0876 0.4654 -0.1692 0.068 Uiso 1 1 calc R . . . .
C77 C 1.1961(8) 0.4354(7) -0.2220(7) 0.072(3) Uani 1 1 d . . . . .
H77A H 1.1643 0.4085 -0.2656 0.108 Uiso 1 1 calc GR . . . .
H77B H 1.2527 0.4149 -0.2028 0.108 Uiso 1 1 calc GR . . . .
H77C H 1.2059 0.4791 -0.2437 0.108 Uiso 1 1 calc GR . . . .
C78 C 1.1209(8) 0.3759(6) -0.1166(7) 0.067(3) Uani 1 1 d . . . . .
H78A H 1.0874 0.3499 -0.1602 0.101 Uiso 1 1 calc GR . . . .
H78B H 1.0857 0.3825 -0.0712 0.101 Uiso 1 1 calc GR . . . .
H78C H 1.1751 0.3528 -0.0959 0.101 Uiso 1 1 calc GR . . . .
C75 C 1.2542(8) 0.4899(6) 0.1806(6) 0.071(3) Uani 1 1 d . . . . .
H75A H 1.1913 0.4853 0.1842 0.107 Uiso 1 1 calc GR . . . .
H75B H 1.2739 0.5334 0.2002 0.107 Uiso 1 1 calc GR . . . .
H75C H 1.2866 0.4564 0.2150 0.107 Uiso 1 1 calc GR . . . .
O30 O 0.9903(5) 0.7053(4) 0.1469(5) 0.0629(19) Uani 1 1 d . . . . .
O32 O 0.9159(4) 0.6087(3) -0.0918(4) 0.0513(16) Uani 1 1 d . . . . .
O31 O 0.8911(5) 0.5080(4) -0.1287(4) 0.0562(18) Uani 1 1 d . . . . .
O33 O 0.8446(6) 0.5866(4) -0.2138(4) 0.074(2) Uani 1 1 d . . . . .
C36 C 0.1102(8) 0.4045(6) 0.3617(7) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.0714 0.3927 0.3115 0.103 Uiso 1 1 calc GR . . . .
H36B H 0.1348 0.3647 0.3890 0.103 Uiso 1 1 calc GR . . . .
H36C H 0.1579 0.4322 0.3470 0.103 Uiso 1 1 calc GR . . . .
O36 O 0.9223(6) 0.4524(5) 0.2604(5) 0.089(3) Uani 1 1 d . . . . .
C35 C -0.0091(9) 0.4009(7) 0.4534(8) 0.084(4) Uani 1 1 d . . . . .
H35A H -0.0509 0.3842 0.4078 0.126 Uiso 1 1 calc GR . . . .
H35B H -0.0403 0.4277 0.4900 0.126 Uiso 1 1 calc GR . . . .
H35C H 0.0194 0.3641 0.4846 0.126 Uiso 1 1 calc GR . . . .
O35 O 0.9957(4) 0.4897(4) 0.1663(4) 0.0534(16) Uani 1 1 d . . . . .
C34 C 0.0585(6) 0.4415(6) 0.4196(6) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.0294 0.4799 0.3897 0.066 Uiso 1 1 calc R . . . .
O34 O 0.8550(4) 0.4986(3) 0.1511(4) 0.0485(15) Uani 1 1 d . . . . .
C37 C 0.1973(6) 0.5911(5) 0.3531(6) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.2325 0.5543 0.3338 0.055 Uiso 1 1 calc R . . . .
C38 C 0.1259(7) 0.6099(5) 0.2852(6) 0.057(3) Uani 1 1 d . . . . .
H38A H 0.1522 0.6230 0.2361 0.086 Uiso 1 1 calc GR . . . .
H38B H 0.0921 0.6466 0.3037 0.086 Uiso 1 1 calc GR . . . .
H38C H 0.0869 0.5725 0.2717 0.086 Uiso 1 1 calc GR . . . .
P3 P 0.19014(16) 0.51877(13) 0.48878(14) 0.0457(6) Uani 1 1 d D . . . .
C27 C 0.191(5) 0.557(4) 0.587(3) 0.065(3) Uani 0.18(3) 1 d D U P C 1
H27A H 0.1902 0.5225 0.6289 0.078 Uiso 0.18(3) 1 calc R . P C 1
H27B H 0.2474 0.5809 0.5992 0.078 Uiso 0.18(3) 1 calc R . P C 1
C28 C 0.117(5) 0.605(3) 0.597(6) 0.063(4) Uani 0.18(3) 1 d D U P C 1
C29 C 0.131(4) 0.672(3) 0.579(4) 0.060(11) Uani 0.18(3) 1 d D U P C 1
H29 H 0.1813 0.6846 0.5546 0.072 Uiso 0.18(3) 1 calc R . P C 1
C30 C 0.070(5) 0.718(3) 0.597(4) 0.072(13) Uani 0.18(3) 1 d D U P C 1
H30 H 0.0772 0.7631 0.5859 0.086 Uiso 0.18(3) 1 calc R . P C 1
C31 C -0.002(5) 0.696(4) 0.631(5) 0.068(15) Uani 0.18(3) 1 d D U P C 1
H31 H -0.0462 0.7273 0.6383 0.082 Uiso 0.18(3) 1 calc R . P C 1
C32 C -0.013(5) 0.634(4) 0.656(5) 0.062(13) Uani 0.18(3) 1 d D U P C 1
H32 H -0.0598 0.6222 0.6860 0.075 Uiso 0.18(3) 1 calc R . P C 1
C33 C 0.046(4) 0.587(3) 0.634(4) 0.060(11) Uani 0.18(3) 1 d D U P C 1
H33 H 0.0364 0.5424 0.6451 0.072 Uiso 0.18(3) 1 calc R . P C 1
C27A C 0.1982(12) 0.5575(11) 0.5871(9) 0.065(3) Uani 0.82(3) 1 d D U P C 2
H27C H 0.2161 0.5246 0.6305 0.078 Uiso 0.82(3) 1 calc R . P C 2
H27D H 0.2448 0.5912 0.5902 0.078 Uiso 0.82(3) 1 calc R . P C 2
C28A C 0.1126(12) 0.5899(9) 0.6051(12) 0.063(4) Uani 0.82(3) 1 d D U P C 2
C29A C 0.1064(13) 0.6583(9) 0.6007(10) 0.067(5) Uani 0.82(3) 1 d D U P C 2
H29A H 0.1537 0.6834 0.5851 0.080 Uiso 0.82(3) 1 calc R . P C 2
C30A C 0.0305(12) 0.6896(11) 0.6195(12) 0.082(6) Uani 0.82(3) 1 d D U P C 2
H30A H 0.0253 0.7359 0.6178 0.099 Uiso 0.82(3) 1 calc R . P C 2
C31A C -0.0357(12) 0.6512(12) 0.6403(13) 0.086(7) Uani 0.82(3) 1 d D U P C 2
H31A H -0.0876 0.6718 0.6532 0.103 Uiso 0.82(3) 1 calc R . P C 2
C32A C -0.0312(12) 0.5845(13) 0.6435(12) 0.100(7) Uani 0.82(3) 1 d D U P C 2
H32A H -0.0790 0.5597 0.6583 0.120 Uiso 0.82(3) 1 calc R . P C 2
C33A C 0.0438(12) 0.5535(13) 0.6249(12) 0.088(6) Uani 0.82(3) 1 d D U P C 2
H33A H 0.0474 0.5070 0.6259 0.105 Uiso 0.82(3) 1 calc R . P C 2
C3 C 0.8518(7) 0.4209(7) 0.6797(7) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.8350 0.4625 0.6984 0.081 Uiso 1 1 calc R . . . .
N3 N 0.4738(6) 0.6061(4) 0.6053(5) 0.0499(19) Uani 1 1 d . . . . .
C39 C 0.2569(9) 0.6464(6) 0.3823(11) 0.097(5) Uani 1 1 d . . . . .
H39A H 0.2811 0.6658 0.3351 0.145 Uiso 1 1 calc GR . . . .
H39B H 0.3049 0.6301 0.4224 0.145 Uiso 1 1 calc GR . . . .
H39C H 0.2239 0.6797 0.4086 0.145 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.349(5) . ?
Nd1 O4 2.397(6) . ?
Nd1 O7 2.386(5) . ?
Nd1 O10 2.565(6) . ?
Nd1 O11 2.540(6) . ?
Nd1 O13 2.521(6) . ?
Nd1 O14 2.501(6) . ?
Nd1 O16 2.531(6) . ?
Nd1 O17 2.526(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 P1 1.754(10) . ?
C1 C2 1.506(13) . ?
N1 O10 1.275(9) . ?
N1 O12 1.206(9) . ?
N1 O11 1.278(9) . ?
O1 P1 1.479(6) . ?
P1 O2 1.485(12) . ?
P1 O2A 1.635(12) . ?
P1 O3 1.488(11) . ?
P1 O3A 1.706(18) . ?
O2 C8 1.431(18) . ?
C8 H8 1.0000 . ?
C8 C9 1.47(2) . ?
C8 C10 1.49(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O2A C8A 1.410(19) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.45(2) . ?
C8A C10A 1.43(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O3 C11 1.47(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.50(3) . ?
C11 C13 1.48(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O3A C11A 1.48(2) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.50(3) . ?
C11A C13A 1.49(3) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
Nd2 O19 2.400(6) . ?
Nd2 O22 2.376(6) . ?
Nd2 O25 2.377(6) . ?
Nd2 O28 2.514(7) . ?
Nd2 O29 2.564(7) . ?
Nd2 O32 2.504(6) . ?
Nd2 O31 2.544(7) . ?
Nd2 O35 2.532(7) . ?
Nd2 O34 2.528(6) . ?
C2 C7 1.390(17) . ?
C2 C3 1.350(15) . ?
N2 O13 1.265(11) . ?
N2 O14 1.260(10) . ?
N2 O15 1.206(10) . ?
P2 O5 1.553(6) . ?
P2 O4 1.491(6) . ?
P2 O6 1.559(6) . ?
P2 C14 1.772(9) . ?
N5 O32 1.280(10) . ?
N5 O31 1.273(11) . ?
N5 O33 1.225(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.370(18) . ?
C5 C6 1.375(18) . ?
O5 C21 1.472(11) . ?
P5 O22 1.482(7) . ?
P5 O23 1.529(7) . ?
P5 O24 1.573(7) . ?
P5 C53 1.773(10) . ?
P4 O20 1.546(15) . ?
P4 O20A 1.538(17) . ?
P4 O19 1.478(6) . ?
P4 C40 1.788(10) . ?
P4 O21 1.550(7) . ?
O20 C47 1.457(18) . ?
C47 H47 1.0000 . ?
C47 C48 1.46(4) . ?
C47 C49 1.51(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O20A C47A 1.47(2) . ?
C47A H47A 1.0000 . ?
C47A C48A 1.48(4) . ?
C47A C49A 1.52(3) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
N4 O28 1.279(10) . ?
N4 O29 1.260(10) . ?
N4 O30 1.190(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(16) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(16) . ?
O7 P3 1.487(6) . ?
O6 C24 1.488(12) . ?
P6 O25 1.483(6) . ?
P6 O26 1.561(7) . ?
P6 O27 1.557(7) . ?
P6 C66 1.783(10) . ?
N6 O36 1.190(10) . ?
N6 O35 1.282(10) . ?
N6 O34 1.268(10) . ?
C6 H6 0.9500 . ?
O8 C34 1.479(11) . ?
O8 P3 1.565(7) . ?
O9 C37 1.467(11) . ?
O9 P3 1.553(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(13) . ?
C15 C20 1.383(14) . ?
C15 C16 1.403(14) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(14) . ?
O16 N3 1.271(10) . ?
O18 N3 1.213(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(16) . ?
C18 C19 1.361(15) . ?
C17 H17 0.9500 . ?
O17 N3 1.273(11) . ?
C19 H19 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.516(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(15) . ?
C42 C43 1.372(16) . ?
C41 C46 1.366(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(17) . ?
C46 H46 0.9500 . ?
C46 C45 1.379(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(16) . ?
C44 H44 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.497(13) . ?
C21 H21 1.0000 . ?
C21 C23 1.464(14) . ?
O21 C50 1.486(11) . ?
O23 C60 1.470(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.469(16) . ?
C24 C26 1.484(18) . ?
O24 C63 1.460(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O26 C73 1.456(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O27 C76 1.453(12) . ?
C50 H50 1.0000 . ?
C50 C51 1.504(14) . ?
C50 C52 1.480(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.485(14) . ?
C54 C55 1.395(14) . ?
C54 C59 1.372(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.368(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.370(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.418(16) . ?
C59 H59 0.9500 . ?
C60 H60 1.0000 . ?
C60 C61 1.514(19) . ?
C60 C62 1.489(19) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.497(17) . ?
C63 C65 1.490(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.507(13) . ?
C67 C68 1.387(13) . ?
C67 C72 1.370(14) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.355(15) . ?
C70 H70 0.9500 . ?
C70 C71 1.378(15) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(14) . ?
C72 H72 0.9500 . ?
C73 H73 1.0000 . ?
C73 C74 1.510(15) . ?
C73 C75 1.502(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C77 1.506(13) . ?
C76 C78 1.498(16) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.511(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.490(16) . ?
C34 H34 1.0000 . ?
C37 H37 1.0000 . ?
C37 C38 1.507(13) . ?
C37 C39 1.495(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
P3 C27 1.78(3) . ?
P3 C27A 1.779(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.53(3) . ?
C28 C29 1.41(3) . ?
C28 C33 1.37(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(4) . ?
C33 H33 0.9500 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.534(15) . ?
C28A C29A 1.40(2) . ?
C28A C33A 1.37(2) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.40(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.36(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.36(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.38(2) . ?
C33A H33A 0.9500 . ?
C3 H3 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
N1 Nd1 N3 86.5(2) . . ?
O1 Nd1 N1 100.2(2) . . ?
O1 Nd1 N2 75.2(2) . . ?
O1 Nd1 O4 87.2(2) . . ?
O1 Nd1 O7 151.4(2) . . ?
O1 Nd1 O10 75.4(2) . . ?
O1 Nd1 O11 125.4(2) . . ?
O1 Nd1 O13 75.3(2) . . ?
O1 Nd1 O14 80.4(2) . . ?
O1 Nd1 O16 75.2(2) . . ?
O1 Nd1 O17 123.0(2) . . ?
O1 Nd1 N3 99.3(2) . . ?
N2 Nd1 N1 173.5(2) . . ?
N2 Nd1 N3 98.7(2) . . ?
O4 Nd1 N1 70.7(2) . . ?
O4 Nd1 N2 104.2(2) . . ?
O4 Nd1 O10 74.2(2) . . ?
O4 Nd1 O11 77.22(19) . . ?
O4 Nd1 O13 78.9(2) . . ?
O4 Nd1 O14 129.4(2) . . ?
O4 Nd1 O16 146.5(2) . . ?
O4 Nd1 O17 147.3(2) . . ?
O4 Nd1 N3 157.1(2) . . ?
O7 Nd1 N1 100.4(2) . . ?
O7 Nd1 N2 82.5(2) . . ?
O7 Nd1 O4 81.2(2) . . ?
O7 Nd1 O10 125.27(19) . . ?
O7 Nd1 O11 77.4(2) . . ?
O7 Nd1 O13 76.8(2) . . ?
O7 Nd1 O14 87.0(2) . . ?
O7 Nd1 O16 126.5(2) . . ?
O7 Nd1 O17 76.6(2) . . ?
O7 Nd1 N3 101.6(2) . . ?
O10 Nd1 N1 25.27(19) . . ?
O10 Nd1 N2 150.5(2) . . ?
O10 Nd1 N3 86.1(2) . . ?
O11 Nd1 N1 25.27(19) . . ?
O11 Nd1 N2 159.3(2) . . ?
O11 Nd1 O10 50.08(19) . . ?
O11 Nd1 N3 81.2(2) . . ?
O13 Nd1 N1 149.4(2) . . ?
O13 Nd1 N2 25.4(2) . . ?
O13 Nd1 O10 140.8(2) . . ?
O13 Nd1 O11 147.0(2) . . ?
O13 Nd1 O16 122.1(2) . . ?
O13 Nd1 O17 118.2(2) . . ?
O13 Nd1 N3 124.0(2) . . ?
O14 Nd1 N1 159.8(2) . . ?
O14 Nd1 N2 25.2(2) . . ?
O14 Nd1 O10 145.2(2) . . ?
O14 Nd1 O11 146.9(2) . . ?
O14 Nd1 O13 50.6(2) . . ?
O14 Nd1 O16 76.1(2) . . ?
O14 Nd1 O17 73.3(2) . . ?
O14 Nd1 N3 73.5(2) . . ?
O16 Nd1 N1 84.5(2) . . ?
O16 Nd1 N2 98.6(2) . . ?
O16 Nd1 O10 73.8(2) . . ?
O16 Nd1 O11 89.9(2) . . ?
O16 Nd1 N3 25.0(2) . . ?
O17 Nd1 N1 90.0(2) . . ?
O17 Nd1 N2 96.4(2) . . ?
O17 Nd1 O10 99.6(2) . . ?
O17 Nd1 O11 74.7(2) . . ?
O17 Nd1 O16 50.0(2) . . ?
O17 Nd1 N3 25.0(2) . . ?
H1A C1 H1B 107.4 . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C2 C1 P1 115.8(7) . . ?
O10 N1 Nd1 59.2(4) . . ?
O10 N1 O11 115.7(6) . . ?
O12 N1 Nd1 167.0(6) . . ?
O12 N1 O10 122.2(7) . . ?
O12 N1 O11 122.1(7) . . ?
O11 N1 Nd1 58.1(4) . . ?
P1 O1 Nd1 161.2(4) . . ?
O1 P1 C1 113.1(4) . . ?
O1 P1 O2 118.0(6) . . ?
O1 P1 O2A 110.2(6) . . ?
O1 P1 O3 112.4(6) . . ?
O1 P1 O3A 109.2(6) . . ?
O2 P1 C1 115.7(8) . . ?
O2 P1 O3 76.4(10) . . ?
O2A P1 C1 97.7(6) . . ?
O2A P1 O3A 130.4(9) . . ?
O3 P1 C1 116.5(7) . . ?
O3A P1 C1 93.4(7) . . ?
C8 O2 P1 135.3(14) . . ?
O2 C8 H8 114.2 . . ?
O2 C8 C9 111(2) . . ?
O2 C8 C10 96.8(16) . . ?
C9 C8 H8 114.3 . . ?
C9 C8 C10 105(2) . . ?
C10 C8 H8 114.2 . . ?
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 . . ?
C8A O2A P1 119.3(14) . . ?
O2A C8A H8A 99.8 . . ?
O2A C8A C9A 115.5(19) . . ?
O2A C8A C10A 133(2) . . ?
C9A C8A H8A 99.8 . . ?
C10A C8A H8A 99.9 . . ?
C10A C8A C9A 102.0(19) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.4 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.4 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11 O3 P1 121.7(13) . . ?
O3 C11 H11 109.9 . . ?
O3 C11 C12 105(2) . . ?
O3 C11 C13 108.8(17) . . ?
C12 C11 H11 109.9 . . ?
C13 C11 H11 109.9 . . ?
C13 C11 C12 113.4(18) . . ?
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 . . ?
C11A O3A P1 122.5(17) . . ?
O3A C11A H11A 110.0 . . ?
O3A C11A C12A 104(2) . . ?
O3A C11A C13A 111(2) . . ?
C12A C11A H11A 110.0 . . ?
C13A C11A H11A 110.0 . . ?
C13A C11A C12A 111(3) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N5 Nd2 N4 102.5(2) . . ?
N5 Nd2 N6 165.2(2) . . ?
N6 Nd2 N4 84.3(2) . . ?
O19 Nd2 N5 67.6(2) . . ?
O19 Nd2 N4 97.7(2) . . ?
O19 Nd2 N6 98.6(2) . . ?
O19 Nd2 O28 74.5(2) . . ?
O19 Nd2 O29 119.8(2) . . ?
O19 Nd2 O32 74.6(2) . . ?
O19 Nd2 O31 72.9(2) . . ?
O19 Nd2 O35 123.9(2) . . ?
O19 Nd2 O34 73.5(2) . . ?
O22 Nd2 N5 100.0(2) . . ?
O22 Nd2 N4 157.5(2) . . ?
O22 Nd2 N6 73.7(2) . . ?
O22 Nd2 O19 90.2(2) . . ?
O22 Nd2 O25 85.5(2) . . ?
O22 Nd2 O28 145.7(2) . . ?
O22 Nd2 O29 148.8(2) . . ?
O22 Nd2 O32 125.5(2) . . ?
O22 Nd2 O31 74.8(2) . . ?
O22 Nd2 O35 79.0(2) . . ?
O22 Nd2 O34 75.2(2) . . ?
O25 Nd2 N5 86.4(2) . . ?
O25 Nd2 N4 96.5(2) . . ?
O25 Nd2 N6 106.1(2) . . ?
O25 Nd2 O19 152.5(2) . . ?
O25 Nd2 O28 121.7(2) . . ?
O25 Nd2 O29 71.7(2) . . ?
O25 Nd2 O32 85.9(2) . . ?
O25 Nd2 O31 79.8(2) . . ?
O25 Nd2 O35 81.9(2) . . ?
O25 Nd2 O34 130.7(2) . . ?
O28 Nd2 N5 102.1(2) . . ?
O28 Nd2 N4 25.2(2) . . ?
O28 Nd2 N6 78.4(2) . . ?
O28 Nd2 O29 50.0(2) . . ?
O28 Nd2 O31 126.7(2) . . ?
O28 Nd2 O35 84.3(2) . . ?
O28 Nd2 O34 71.1(2) . . ?
O29 Nd2 N5 99.5(2) . . ?
O29 Nd2 N4 24.9(2) . . ?
O29 Nd2 N6 92.2(2) . . ?
O32 Nd2 N5 25.8(2) . . ?
O32 Nd2 N4 76.9(2) . . ?
O32 Nd2 N6 158.9(2) . . ?
O32 Nd2 O28 80.5(2) . . ?
O32 Nd2 O29 74.9(2) . . ?
O32 Nd2 O31 50.8(2) . . ?
O32 Nd2 O35 151.6(2) . . ?
O32 Nd2 O34 141.7(2) . . ?
O31 Nd2 N5 25.7(2) . . ?
O31 Nd2 N4 127.7(2) . . ?
O31 Nd2 N6 147.3(2) . . ?
O31 Nd2 O29 119.8(2) . . ?
O35 Nd2 N5 168.3(2) . . ?
O35 Nd2 N4 79.1(2) . . ?
O35 Nd2 N6 25.5(2) . . ?
O35 Nd2 O29 77.0(2) . . ?
O35 Nd2 O31 149.0(2) . . ?
O34 Nd2 N5 140.9(2) . . ?
O34 Nd2 N4 86.9(2) . . ?
O34 Nd2 N6 25.1(2) . . ?
O34 Nd2 O29 103.6(2) . . ?
O34 Nd2 O31 134.3(2) . . ?
O34 Nd2 O35 50.4(2) . . ?
C7 C2 C1 119.8(10) . . ?
C3 C2 C1 121.9(10) . . ?
C3 C2 C7 118.3(10) . . ?
O13 N2 Nd1 58.7(4) . . ?
O14 N2 Nd1 57.8(4) . . ?
O14 N2 O13 116.3(7) . . ?
O15 N2 Nd1 174.2(7) . . ?
O15 N2 O13 121.9(9) . . ?
O15 N2 O14 121.8(9) . . ?
O5 P2 O6 103.4(4) . . ?
O5 P2 C14 109.4(4) . . ?
O4 P2 O5 112.6(4) . . ?
O4 P2 O6 114.6(4) . . ?
O4 P2 C14 111.7(4) . . ?
O6 P2 C14 104.5(4) . . ?
O32 N5 Nd2 58.3(4) . . ?
O31 N5 Nd2 60.0(4) . . ?
O31 N5 O32 115.9(7) . . ?
O33 N5 Nd2 164.6(7) . . ?
O33 N5 O32 122.3(9) . . ?
O33 N5 O31 121.8(9) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(11) . . ?
C6 C5 H5 121.3 . . ?
C21 O5 P2 123.6(6) . . ?
O22 P5 O23 111.7(4) . . ?
O22 P5 O24 113.4(4) . . ?
O22 P5 C53 113.8(5) . . ?
O23 P5 O24 106.1(4) . . ?
O23 P5 C53 107.9(5) . . ?
O24 P5 C53 103.4(4) . . ?
P2 O4 Nd1 153.7(4) . . ?
O20 P4 C40 102.3(9) . . ?
O20 P4 O21 108.2(12) . . ?
O20A P4 C40 102.6(13) . . ?
O20A P4 O21 102.7(15) . . ?
O19 P4 O20 111.9(14) . . ?
O19 P4 O20A 116.8(16) . . ?
O19 P4 C40 112.8(4) . . ?
O19 P4 O21 112.5(4) . . ?
O21 P4 C40 108.5(4) . . ?
C47 O20 P4 130(2) . . ?
O20 C47 H47 105.7 . . ?
O20 C47 C49 108(2) . . ?
C48 C47 O20 112(2) . . ?
C48 C47 H47 105.7 . . ?
C48 C47 C49 118(5) . . ?
C49 C47 H47 105.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47A O20A P4 127(3) . . ?
O20A C47A H47A 109.3 . . ?
O20A C47A C48A 110(3) . . ?
O20A C47A C49A 105(2) . . ?
C48A C47A H47A 109.3 . . ?
C48A C47A C49A 113(4) . . ?
C49A C47A H47A 109.3 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
O28 N4 Nd2 56.7(4) . . ?
O29 N4 Nd2 58.8(4) . . ?
O29 N4 O28 115.5(7) . . ?
O30 N4 Nd2 176.3(6) . . ?
O30 N4 O28 121.3(8) . . ?
O30 N4 O29 123.1(8) . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.8(12) . . ?
C3 C4 H4 119.1 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(13) . . ?
C6 C7 H7 119.8 . . ?
P3 O7 Nd1 149.4(4) . . ?
C24 O6 P2 120.1(6) . . ?
O25 P6 O26 114.9(4) . . ?
O25 P6 O27 111.6(4) . . ?
O25 P6 C66 112.6(4) . . ?
O26 P6 C66 103.4(5) . . ?
O27 P6 O26 104.1(4) . . ?
O27 P6 C66 109.7(5) . . ?
O36 N6 Nd2 173.0(8) . . ?
O36 N6 O35 121.5(9) . . ?
O36 N6 O34 123.2(8) . . ?
O35 N6 Nd2 58.0(4) . . ?
O34 N6 Nd2 57.8(4) . . ?
O34 N6 O35 115.3(7) . . ?
C5 C6 C7 121.1(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C34 O8 P3 124.9(6) . . ?
C37 O9 P3 124.7(5) . . ?
N1 O10 Nd1 95.5(4) . . ?
N1 O11 Nd1 96.7(4) . . ?
N2 O13 Nd1 95.9(5) . . ?
N2 O14 Nd1 97.0(5) . . ?
P2 C14 H14A 108.0 . . ?
P2 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 P2 117.2(6) . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C20 C15 C14 120.5(9) . . ?
C20 C15 C16 118.6(9) . . ?
C16 C15 C14 120.9(9) . . ?
C15 C20 H20 119.5 . . ?
C15 C20 C19 121.0(10) . . ?
C19 C20 H20 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16 120.2 . . ?
N3 O16 Nd1 97.8(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.2(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(11) . . ?
C18 C17 H17 120.0 . . ?
N3 O17 Nd1 97.9(5) . . ?
P4 O19 Nd2 141.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(10) . . ?
C18 C19 H19 120.3 . . ?
P4 C40 H40A 108.8 . . ?
P4 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 P4 113.8(7) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C43 C42 C41 122.2(11) . . ?
C42 C41 C40 119.8(10) . . ?
C46 C41 C40 121.9(9) . . ?
C46 C41 C42 118.3(10) . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(11) . . ?
C44 C43 H43 120.6 . . ?
C41 C46 H46 119.6 . . ?
C41 C46 C45 120.8(10) . . ?
C45 C46 H46 119.6 . . ?
C46 C45 H45 119.9 . . ?
C46 C45 C44 120.2(11) . . ?
C44 C45 H45 119.9 . . ?
C43 C44 C45 119.8(10) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
P5 O22 Nd2 171.8(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
O5 C21 C22 107.4(8) . . ?
O5 C21 H21 109.7 . . ?
C22 C21 H21 109.7 . . ?
C23 C21 O5 108.2(8) . . ?
C23 C21 C22 112.1(8) . . ?
C23 C21 H21 109.7 . . ?
C50 O21 P4 124.2(6) . . ?
C60 O23 P5 125.3(6) . . ?
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 . . ?
O6 C24 H24 109.9 . . ?
C25 C24 O6 107.6(9) . . ?
C25 C24 H24 109.9 . . ?
C25 C24 C26 111.8(11) . . ?
C26 C24 O6 107.8(10) . . ?
C26 C24 H24 109.9 . . ?
C63 O24 P5 119.2(7) . . ?
P6 O25 Nd2 150.1(4) . . ?
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 . . ?
C73 O26 P6 123.9(7) . . ?
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 . . ?
C76 O27 P6 122.9(6) . . ?
N4 O28 Nd2 98.1(5) . . ?
N4 O29 Nd2 96.3(5) . . ?
O21 C50 H50 109.4 . . ?
O21 C50 C51 104.4(7) . . ?
C51 C50 H50 109.4 . . ?
C52 C50 O21 109.6(8) . . ?
C52 C50 H50 109.4 . . ?
C52 C50 C51 114.4(9) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P5 C53 H53A 108.7 . . ?
P5 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 P5 114.2(7) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C55 C54 C53 121.1(10) . . ?
C59 C54 C53 119.1(9) . . ?
C59 C54 C55 119.8(10) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(10) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(11) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.5(11) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(11) . . ?
C59 C58 H58 120.2 . . ?
C54 C59 C58 119.7(10) . . ?
C54 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
O23 C60 H60 109.6 . . ?
O23 C60 C61 108.0(9) . . ?
O23 C60 C62 107.3(11) . . ?
C61 C60 H60 109.6 . . ?
C62 C60 H60 109.6 . . ?
C62 C60 C61 112.6(11) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O24 C63 H63 109.5 . . ?
O24 C63 C64 106.8(10) . . ?
O24 C63 C65 108.5(10) . . ?
C64 C63 H63 109.5 . . ?
C65 C63 H63 109.5 . . ?
C65 C63 C64 112.8(12) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
P6 C66 H66A 108.9 . . ?
P6 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 P6 113.5(7) . . ?
C67 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C68 C67 C66 120.0(9) . . ?
C72 C67 C66 122.4(9) . . ?
C72 C67 C68 117.5(9) . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.4(10) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 120.4 . . ?
C70 C69 C68 119.2(9) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.9(9) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C72 119.1(9) . . ?
C72 C71 H71 120.4 . . ?
C67 C72 C71 121.9(9) . . ?
C67 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
O26 C73 H73 109.3 . . ?
O26 C73 C74 107.0(10) . . ?
O26 C73 C75 107.1(9) . . ?
C74 C73 H73 109.3 . . ?
C75 C73 H73 109.3 . . ?
C75 C73 C74 114.7(10) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O27 C76 H76 109.4 . . ?
O27 C76 C77 106.7(9) . . ?
O27 C76 C78 108.9(9) . . ?
C77 C76 H76 109.4 . . ?
C78 C76 H76 109.4 . . ?
C78 C76 C77 113.1(10) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 O32 Nd2 96.0(5) . . ?
N5 O31 Nd2 94.3(5) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
N6 O35 Nd2 96.5(5) . . ?
O8 C34 C36 109.8(8) . . ?
O8 C34 C35 106.0(8) . . ?
O8 C34 H34 109.1 . . ?
C36 C34 H34 109.1 . . ?
C35 C34 C36 113.6(11) . . ?
C35 C34 H34 109.1 . . ?
N6 O34 Nd2 97.1(5) . . ?
O9 C37 H37 109.5 . . ?
O9 C37 C38 105.6(7) . . ?
O9 C37 C39 109.0(10) . . ?
C38 C37 H37 109.5 . . ?
C39 C37 H37 109.5 . . ?
C39 C37 C38 113.7(9) . . ?
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 . . ?
O7 P3 O8 114.0(4) . . ?
O7 P3 O9 113.0(4) . . ?
O7 P3 C27 113(2) . . ?
O7 P3 C27A 110.0(6) . . ?
O8 P3 C27 102(3) . . ?
O8 P3 C27A 104.6(9) . . ?
O9 P3 O8 106.2(4) . . ?
O9 P3 C27 108(2) . . ?
O9 P3 C27A 108.6(7) . . ?
P3 C27 H27A 107.9 . . ?
P3 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 P3 117(4) . . ?
C28 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C29 C28 C27 117(4) . . ?
C33 C28 C27 122(4) . . ?
C33 C28 C29 120(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 119(4) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 121.1 . . ?
C31 C30 C29 118(4) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 117.7 . . ?
C32 C31 C30 125(4) . . ?
C32 C31 H31 117.7 . . ?
C31 C32 H32 121.5 . . ?
C31 C32 C33 117(4) . . ?
C33 C32 H32 121.5 . . ?
C28 C33 C32 121(4) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
P3 C27A H27C 108.8 . . ?
P3 C27A H27D 108.8 . . ?
H27C C27A H27D 107.7 . . ?
C28A C27A P3 113.7(11) . . ?
C28A C27A H27C 108.8 . . ?
C28A C27A H27D 108.8 . . ?
C29A C28A C27A 118.4(15) . . ?
C33A C28A C27A 121.3(16) . . ?
C33A C28A C29A 120.3(15) . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A C28A 119.9(19) . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A H30A 121.2 . . ?
C31A C30A C29A 118(2) . . ?
C31A C30A H30A 121.2 . . ?
C30A C31A H31A 118.4 . . ?
C30A C31A C32A 123.3(16) . . ?
C32A C31A H31A 118.4 . . ?
C31A C32A H32A 120.3 . . ?
C31A C32A C33A 119(2) . . ?
C33A C32A H32A 120.3 . . ?
C28A C33A C32A 120(2) . . ?
C28A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C2 C3 C4 120.9(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O16 N3 Nd1 57.3(4) . . ?
O16 N3 O17 114.3(7) . . ?
O18 N3 Nd1 177.7(7) . . ?
O18 N3 O16 121.9(9) . . ?
O18 N3 O17 123.8(8) . . ?
O17 N3 Nd1 57.0(4) . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0766
_database_code_depnum_ccdc_archive 'CCDC 2021057'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_chemical_formula_structural     ?
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.0648(5)
_cell_length_b                   29.1214(12)
_cell_length_c                   14.2850(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.184(2)
_cell_angle_gamma                90
_cell_volume                     5250.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.391
_shelx_estimated_absorpt_T_min   0.173
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7701
_reflns_number_total             9520
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.639
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.053
_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
_refine_special_details          
;
The B-Alert on low bond precision is due to bad 
crystal quality - no hints for twinning are found.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT342_sv0766              
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0223 Ang.
RESPONSE: The crystal had bad quality - no hints for twinning were found.  
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2894
_database_code_depnum_ccdc_archive 'CCDC 2021053'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H63 Dy N3 O18 P3'
_chemical_formula_sum            'C39 H63 Dy N3 O18 P3'
_chemical_formula_weight         1117.33
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0470(5)
_cell_length_b                   21.2523(7)
_cell_length_c                   16.3650(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.899(3)
_cell_angle_gamma                90
_cell_volume                     5183.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      1.26
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.719
_diffrn_reflns_theta_min         1.580
_diffrn_ambient_temperature      100(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 201 frames, detector distance = 110 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_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8484
_reflns_number_total             9767
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9767
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+3.5567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 O6A, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38A, C38, C39, C39A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C37A, C37, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3. Same fragment restrains
{O6A, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6, C24, C25, C26}
{O9, C37A, C38A, C39A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O9, C37, C38, C39}
{O5, C21A, C22A, C23A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O5, C21, C22, C23}
4. Others
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(2)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(2)
 Sof(O6A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(3)
 Sof(O6)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C24(H24), C24A(H24A), C34(H34), C37(H37), C37A(H37A),
 C21(H21), C21A(H21A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C20(H20), C19(H19), C18(H18),
 C17(H17), C16(H16), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
5.d Fitted hexagon refined as free rotating group:
 C15(C20,C19,C18,C17,C16)
5.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C22A(H22D,H22E,H22F), C23A(H23D,H23E,
 H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4765(2) 0.40875(15) 0.6572(2) 0.0599(8) Uani 1 1 d . . . . .
H1A H 0.4428 0.4376 0.6893 0.072 Uiso 1 1 calc R . . . .
H1B H 0.4895 0.4318 0.6076 0.072 Uiso 1 1 calc R . . . .
C2 C 0.4178(2) 0.35335(16) 0.6300(2) 0.0622(8) Uani 1 1 d . . . . .
C3 C 0.3696(2) 0.32250(19) 0.6829(3) 0.0793(10) Uani 1 1 d . . . . .
H3 H 0.3727 0.3365 0.7384 0.095 Uiso 1 1 calc R . . . .
C4 C 0.3167(3) 0.2714(2) 0.6566(4) 0.1132(19) Uani 1 1 d . . . . .
H4 H 0.2828 0.2510 0.6937 0.136 Uiso 1 1 calc R . . . .
C5 C 0.3129(4) 0.2501(2) 0.5782(5) 0.136(3) Uani 1 1 d . . . . .
H5 H 0.2779 0.2142 0.5608 0.163 Uiso 1 1 calc R . . . .
C6 C 0.3590(4) 0.2802(3) 0.5250(4) 0.120(2) Uani 1 1 d . . . . .
H6 H 0.3549 0.2658 0.4697 0.143 Uiso 1 1 calc R . . . .
C7 C 0.4123(3) 0.3317(2) 0.5497(3) 0.0835(11) Uani 1 1 d . . . . .
H7 H 0.4450 0.3522 0.5117 0.100 Uiso 1 1 calc R . . . .
C8 C 0.6143(2) 0.33933(18) 0.8683(2) 0.0694(9) Uani 1 1 d . . . . .
H8 H 0.6728 0.3315 0.8475 0.083 Uiso 1 1 calc R . . . .
C9 C 0.6292(4) 0.3816(2) 0.9399(3) 0.120(2) Uani 1 1 d . . . . .
H9A H 0.6695 0.4157 0.9286 0.179 Uiso 1 1 calc GR . . . .
H9B H 0.6562 0.3579 0.9884 0.179 Uiso 1 1 calc GR . . . .
H9C H 0.5717 0.3993 0.9503 0.179 Uiso 1 1 calc GR . . . .
C10 C 0.5749(3) 0.2781(2) 0.8887(3) 0.0922(13) Uani 1 1 d . . . . .
H10A H 0.5672 0.2511 0.8397 0.138 Uiso 1 1 calc GR . . . .
H10B H 0.5164 0.2854 0.9070 0.138 Uiso 1 1 calc GR . . . .
H10C H 0.6150 0.2574 0.9329 0.138 Uiso 1 1 calc GR . . . .
C11 C 0.6653(3) 0.32131(18) 0.6165(2) 0.0743(10) Uani 1 1 d . . . . .
H11 H 0.6409 0.3529 0.5739 0.089 Uiso 1 1 calc R . . . .
C12 C 0.6452(4) 0.2567(2) 0.5825(4) 0.1190(18) Uani 1 1 d . . . . .
H12A H 0.5800 0.2508 0.5714 0.179 Uiso 1 1 calc GR . . . .
H12B H 0.6711 0.2253 0.6228 0.179 Uiso 1 1 calc GR . . . .
H12C H 0.6712 0.2517 0.5312 0.179 Uiso 1 1 calc GR . . . .
C13 C 0.7614(3) 0.3332(2) 0.6398(3) 0.1001(14) Uani 1 1 d . . . . .
H13A H 0.7918 0.3311 0.5906 0.150 Uiso 1 1 calc GR . . . .
H13B H 0.7868 0.3015 0.6797 0.150 Uiso 1 1 calc GR . . . .
H13C H 0.7700 0.3751 0.6646 0.150 Uiso 1 1 calc GR . . . .
C14 C 0.4297(2) 0.61870(16) 0.6516(2) 0.0616(8) Uani 1 1 d . . . . .
H14A H 0.4793 0.6454 0.6376 0.074 Uiso 1 1 calc R . . . .
H14B H 0.4242 0.5824 0.6134 0.074 Uiso 1 1 calc R . . . .
C15 C 0.34491(14) 0.65583(13) 0.63673(18) 0.0684(9) Uani 1 1 d . . . . .
C20 C 0.3474(2) 0.72105(13) 0.6429(3) 0.135(2) Uani 1 1 d G . . . .
H20 H 0.4033 0.7421 0.6564 0.162 Uiso 1 1 calc R . . . .
C19 C 0.2683(3) 0.75553(15) 0.6295(3) 0.183(4) Uani 1 1 d G . . . .
H19 H 0.2700 0.8001 0.6338 0.219 Uiso 1 1 calc R . . . .
C18 C 0.1866(2) 0.7248(2) 0.6099(2) 0.148(3) Uani 1 1 d G . . . .
H18 H 0.1325 0.7483 0.6008 0.178 Uiso 1 1 calc R . . . .
C17 C 0.18407(14) 0.6596(2) 0.6037(2) 0.144(3) Uani 1 1 d G . . . .
H17 H 0.1282 0.6385 0.5903 0.173 Uiso 1 1 calc R . . . .
C16 C 0.2632(2) 0.62508(15) 0.6171(2) 0.1085(16) Uani 1 1 d G . . . .
H16 H 0.2615 0.5805 0.6129 0.130 Uiso 1 1 calc R . . . .
O6 O 0.4466(12) 0.6450(8) 0.8125(13) 0.065(3) Uani 0.60(3) 1 d D . P A 1
C24 C 0.5136(10) 0.6943(6) 0.8349(9) 0.079(3) Uani 0.60(3) 1 d D . P A 1
H24 H 0.5538 0.6976 0.7912 0.095 Uiso 0.60(3) 1 calc R . P A 1
C25 C 0.5678(8) 0.6777(11) 0.9149(9) 0.120(6) Uani 0.60(3) 1 d D . P A 1
H25A H 0.5993 0.6379 0.9090 0.180 Uiso 0.60(3) 1 calc GR . P A 1
H25B H 0.5282 0.6732 0.9573 0.180 Uiso 0.60(3) 1 calc GR . P A 1
H25C H 0.6118 0.7110 0.9310 0.180 Uiso 0.60(3) 1 calc GR . P A 1
C26 C 0.4649(16) 0.7548(5) 0.8405(13) 0.155(7) Uani 0.60(3) 1 d D . P A 1
H26A H 0.5078 0.7897 0.8448 0.233 Uiso 0.60(3) 1 calc GR . P A 1
H26B H 0.4340 0.7542 0.8895 0.233 Uiso 0.60(3) 1 calc GR . P A 1
H26C H 0.4208 0.7602 0.7911 0.233 Uiso 0.60(3) 1 calc GR . P A 1
O6A O 0.4584(17) 0.6423(12) 0.824(2) 0.068(5) Uani 0.40(3) 1 d D U P A 2
C24A C 0.5399(12) 0.6754(9) 0.8604(12) 0.069(4) Uani 0.40(3) 1 d D U P A 2
H24A H 0.5857 0.6763 0.8216 0.083 Uiso 0.40(3) 1 calc R . P A 2
C25A C 0.5738(11) 0.6402(11) 0.9372(11) 0.089(4) Uani 0.40(3) 1 d D U P A 2
H25D H 0.5823 0.5959 0.9237 0.133 Uiso 0.40(3) 1 calc GR . P A 2
H25E H 0.5302 0.6434 0.9763 0.133 Uiso 0.40(3) 1 calc GR . P A 2
H25F H 0.6312 0.6582 0.9619 0.133 Uiso 0.40(3) 1 calc GR . P A 2
C26A C 0.5107(16) 0.7402(8) 0.8789(14) 0.108(6) Uani 0.40(3) 1 d D U P A 2
H26D H 0.4925 0.7628 0.8271 0.163 Uiso 0.40(3) 1 calc GR . P A 2
H26E H 0.5604 0.7625 0.9114 0.163 Uiso 0.40(3) 1 calc GR . P A 2
H26F H 0.4598 0.7378 0.9103 0.163 Uiso 0.40(3) 1 calc GR . P A 2
C27 C 0.9352(2) 0.48991(17) 0.6285(2) 0.0605(8) Uani 1 1 d . . . . .
H27A H 0.8820 0.4685 0.5985 0.073 Uiso 1 1 calc R . . . .
H27B H 0.9336 0.5342 0.6095 0.073 Uiso 1 1 calc R . . . .
C28 C 1.0180(2) 0.45941(15) 0.6038(2) 0.0558(7) Uani 1 1 d . . . . .
C29 C 1.0099(3) 0.40714(19) 0.5557(3) 0.0856(11) Uani 1 1 d . . . . .
H29 H 0.9524 0.3891 0.5396 0.103 Uiso 1 1 calc R . . . .
C30 C 1.0859(4) 0.3796(2) 0.5298(3) 0.1056(16) Uani 1 1 d . . . . .
H30 H 1.0797 0.3435 0.4953 0.127 Uiso 1 1 calc R . . . .
C31 C 1.1690(3) 0.4046(3) 0.5541(3) 0.0952(14) Uani 1 1 d . . . . .
H31 H 1.2211 0.3855 0.5382 0.114 Uiso 1 1 calc R . . . .
C32 C 1.1756(3) 0.4555(3) 0.5999(4) 0.1096(17) Uani 1 1 d . . . . .
H32 H 1.2331 0.4733 0.6164 0.132 Uiso 1 1 calc R . . . .
C33 C 1.1014(3) 0.4840(2) 0.6248(3) 0.0918(13) Uani 1 1 d . . . . .
H33 H 1.1088 0.5213 0.6571 0.110 Uiso 1 1 calc R . . . .
C34 C 0.9812(2) 0.59508(18) 0.8152(3) 0.0773(10) Uani 1 1 d . . . . .
H34 H 0.9150 0.6018 0.8113 0.093 Uiso 1 1 calc R . . . .
C35 C 1.0198(4) 0.6426(2) 0.7629(4) 0.1158(17) Uani 1 1 d . . . . .
H35A H 0.9954 0.6359 0.7049 0.174 Uiso 1 1 calc GR . . . .
H35B H 1.0852 0.6382 0.7697 0.174 Uiso 1 1 calc GR . . . .
H35C H 1.0041 0.6850 0.7797 0.174 Uiso 1 1 calc GR . . . .
C36 C 1.0211(4) 0.5970(3) 0.9014(3) 0.1248(19) Uani 1 1 d . . . . .
H36A H 1.0840 0.5839 0.9061 0.187 Uiso 1 1 calc GR . . . .
H36B H 0.9884 0.5684 0.9336 0.187 Uiso 1 1 calc GR . . . .
H36C H 1.0177 0.6400 0.9225 0.187 Uiso 1 1 calc GR . . . .
O9 O 0.95308(14) 0.42185(10) 0.76364(13) 0.0601(5) Uani 1 1 d D U . . .
C37 C 0.9677(9) 0.4033(7) 0.8502(6) 0.087(6) Uani 0.63(3) 1 d D U P B 1
H37 H 0.9502 0.4380 0.8861 0.105 Uiso 0.63(3) 1 calc R . P B 1
C38 C 0.9114(15) 0.3466(10) 0.8571(8) 0.135(7) Uani 0.63(3) 1 d D U P B 1
H38A H 0.8480 0.3587 0.8499 0.202 Uiso 0.63(3) 1 calc GR . P B 1
H38B H 0.9275 0.3274 0.9116 0.202 Uiso 0.63(3) 1 calc GR . P B 1
H38C H 0.9216 0.3162 0.8143 0.202 Uiso 0.63(3) 1 calc GR . P B 1
C39 C 1.0642(8) 0.3892(6) 0.8698(8) 0.113(5) Uani 0.63(3) 1 d D U P B 1
H39A H 1.0816 0.3591 0.8294 0.170 Uiso 0.63(3) 1 calc GR . P B 1
H39B H 1.0763 0.3709 0.9252 0.170 Uiso 0.63(3) 1 calc GR . P B 1
H39C H 1.0988 0.4281 0.8677 0.170 Uiso 0.63(3) 1 calc GR . P B 1
C37A C 0.9595(12) 0.4058(13) 0.8514(9) 0.068(8) Uani 0.37(3) 1 d D U P B 2
H37A H 0.9711 0.4454 0.8842 0.082 Uiso 0.37(3) 1 calc R . P B 2
C38A C 0.8734(13) 0.3787(13) 0.8694(14) 0.105(7) Uani 0.37(3) 1 d D U P B 2
H38D H 0.8260 0.4106 0.8596 0.157 Uiso 0.37(3) 1 calc GR . P B 2
H38E H 0.8797 0.3652 0.9272 0.157 Uiso 0.37(3) 1 calc GR . P B 2
H38F H 0.8575 0.3424 0.8334 0.157 Uiso 0.37(3) 1 calc GR . P B 2
C39A C 1.035(2) 0.363(2) 0.8749(18) 0.22(2) Uani 0.37(3) 1 d D U P B 2
H39D H 1.0127 0.3192 0.8732 0.333 Uiso 0.37(3) 1 calc GR . P B 2
H39E H 1.0634 0.3726 0.9309 0.333 Uiso 0.37(3) 1 calc GR . P B 2
H39F H 1.0788 0.3673 0.8363 0.333 Uiso 0.37(3) 1 calc GR . P B 2
Dy1 Dy 0.68995(2) 0.54404(2) 0.72778(2) 0.04527(5) Uani 1 1 d . . . . .
N1 N 0.7246(2) 0.67117(13) 0.67906(17) 0.0628(7) Uani 1 1 d . . . . .
N2 N 0.7492(2) 0.56466(18) 0.89998(19) 0.0800(9) Uani 1 1 d . . . . .
N3 N 0.64815(16) 0.51588(12) 0.55489(15) 0.0523(6) Uani 1 1 d . . . . .
O1 O 0.64467(14) 0.44131(10) 0.72476(14) 0.0583(5) Uani 1 1 d . . . . .
O2 O 0.55197(14) 0.36861(12) 0.80277(14) 0.0664(6) Uani 1 1 d . . . . .
O3 O 0.61709(15) 0.32702(10) 0.68656(14) 0.0620(5) Uani 1 1 d . . . . .
O4 O 0.54844(13) 0.55936(10) 0.76524(13) 0.0565(5) Uani 1 1 d . . . . .
O7 O 0.83379(13) 0.50703(10) 0.75178(13) 0.0568(5) Uani 1 1 d . . . . .
O8 O 0.99845(14) 0.53268(10) 0.78261(16) 0.0653(6) Uani 1 1 d . . . . .
O10 O 0.7417(2) 0.72583(13) 0.6673(2) 0.0950(9) Uani 1 1 d . . . . .
O11 O 0.64954(15) 0.65479(10) 0.69715(16) 0.0673(6) Uani 1 1 d . . . . .
O12 O 0.77970(15) 0.62727(12) 0.67432(16) 0.0718(6) Uani 1 1 d . . . . .
O13 O 0.7810(3) 0.5722(2) 0.97147(18) 0.1366(15) Uani 1 1 d . . . . .
O14 O 0.75248(17) 0.60693(12) 0.84653(14) 0.0708(6) Uani 1 1 d . . . . .
O15 O 0.71179(17) 0.51409(13) 0.87449(15) 0.0737(6) Uani 1 1 d . . . . .
O16 O 0.62817(16) 0.50142(13) 0.48299(14) 0.0761(7) Uani 1 1 d . . . . .
O17 O 0.59337(14) 0.54321(10) 0.59500(13) 0.0576(5) Uani 1 1 d . . . . .
O18 O 0.72395(13) 0.50417(12) 0.59397(13) 0.0655(6) Uani 1 1 d . . . . .
P1 P 0.58017(5) 0.38898(4) 0.71837(5) 0.04965(17) Uani 1 1 d . . . . .
P2 P 0.45936(5) 0.58999(4) 0.75382(5) 0.05250(18) Uani 1 1 d . . . . .
P3 P 0.92479(5) 0.48950(4) 0.73538(5) 0.05076(17) Uani 1 1 d . . . . .
O5 O 0.38065(14) 0.54529(10) 0.76672(14) 0.0587(5) Uani 1 1 d D . . . .
C21 C 0.3529(14) 0.5264(8) 0.8462(7) 0.075(8) Uani 0.570(11) 1 d D . P C 1
H21 H 0.4001 0.5402 0.8918 0.090 Uiso 0.570(11) 1 calc R . P C 1
C22 C 0.3472(8) 0.4551(4) 0.8469(7) 0.111(4) Uani 0.570(11) 1 d D . P C 1
H22A H 0.3069 0.4408 0.7983 0.167 Uiso 0.570(11) 1 calc GR . P C 1
H22B H 0.3239 0.4413 0.8970 0.167 Uiso 0.570(11) 1 calc GR . P C 1
H22C H 0.4070 0.4373 0.8459 0.167 Uiso 0.570(11) 1 calc GR . P C 1
C23 C 0.2691(5) 0.5575(5) 0.8562(6) 0.090(3) Uani 0.570(11) 1 d D . P C 1
H23A H 0.2768 0.6031 0.8527 0.135 Uiso 0.570(11) 1 calc GR . P C 1
H23B H 0.2521 0.5466 0.9101 0.135 Uiso 0.570(11) 1 calc GR . P C 1
H23C H 0.2221 0.5436 0.8125 0.135 Uiso 0.570(11) 1 calc GR . P C 1
C21A C 0.3575(12) 0.5298(8) 0.8479(8) 0.059(9) Uani 0.430(11) 1 d D . P C 2
H21A H 0.3545 0.5698 0.8796 0.071 Uiso 0.430(11) 1 calc R . P C 2
C22A C 0.2634(9) 0.5031(13) 0.8294(10) 0.158(11) Uani 0.430(11) 1 d D . P C 2
H22D H 0.2205 0.5375 0.8160 0.238 Uiso 0.430(11) 1 calc GR . P C 2
H22E H 0.2486 0.4803 0.8778 0.238 Uiso 0.430(11) 1 calc GR . P C 2
H22F H 0.2603 0.4742 0.7824 0.238 Uiso 0.430(11) 1 calc GR . P C 2
C23A C 0.4217(8) 0.4897(6) 0.8936(7) 0.099(4) Uani 0.430(11) 1 d D . P C 2
H23D H 0.4241 0.4496 0.8644 0.148 Uiso 0.430(11) 1 calc GR . P C 2
H23E H 0.4044 0.4820 0.9483 0.148 Uiso 0.430(11) 1 calc GR . P C 2
H23F H 0.4809 0.5097 0.8996 0.148 Uiso 0.430(11) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.502(4) . ?
C1 P1 1.785(3) . ?
C2 C3 1.371(5) . ?
C2 C7 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.346(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(7) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.469(6) . ?
C8 C10 1.487(5) . ?
C8 O2 1.463(4) . ?
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 1.496(6) . ?
C11 C13 1.466(6) . ?
C11 O3 1.444(4) . ?
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 1.491(4) . ?
C14 P2 1.778(3) . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
O6 C24 1.465(10) . ?
O6 P2 1.54(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.486(12) . ?
C24 C26 1.489(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 . ?
O6A C24A 1.468(14) . ?
O6A P2 1.60(3) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.489(16) . ?
C24A C26A 1.489(15) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.507(4) . ?
C27 P3 1.778(3) . ?
C28 C29 1.356(5) . ?
C28 C33 1.361(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.312(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.492(6) . ?
C34 C36 1.457(6) . ?
C34 O8 1.466(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O9 C37 1.458(8) . ?
O9 C37A 1.466(12) . ?
O9 P3 1.552(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.486(12) . ?
C37 C39 1.473(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A H37A 1.0000 . ?
C37A C38A 1.485(15) . ?
C37A C39A 1.468(16) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
Dy1 O1 2.286(2) . ?
Dy1 O4 2.318(2) . ?
Dy1 O7 2.2856(19) . ?
Dy1 O11 2.465(2) . ?
Dy1 O12 2.458(2) . ?
Dy1 O14 2.438(2) . ?
Dy1 O15 2.462(2) . ?
Dy1 O17 2.442(2) . ?
Dy1 O18 2.466(2) . ?
N1 O10 1.211(4) . ?
N1 O11 1.256(3) . ?
N1 O12 1.258(4) . ?
N2 O13 1.212(4) . ?
N2 O14 1.259(4) . ?
N2 O15 1.257(4) . ?
N3 O16 1.213(3) . ?
N3 O17 1.264(3) . ?
N3 O18 1.253(3) . ?
O1 P1 1.470(2) . ?
O2 P1 1.561(2) . ?
O3 P1 1.547(2) . ?
O4 P2 1.479(2) . ?
O7 P3 1.479(2) . ?
O8 P3 1.560(2) . ?
P2 O5 1.555(2) . ?
O5 C21 1.476(9) . ?
O5 C21A 1.457(11) . ?
C21 H21 1.0000 . ?
C21 C22 1.518(15) . ?
C21 C23 1.45(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21A 1.0000 . ?
C21A C22A 1.518(17) . ?
C21A C23A 1.42(2) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

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 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C2 C1 P1 114.5(2) . . ?
P1 C1 H1A 108.6 . . ?
P1 C1 H1B 108.6 . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 C1 119.8(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.7(5) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 H8 109.1 . . ?
C9 C8 C10 112.2(3) . . ?
C10 C8 H8 109.1 . . ?
O2 C8 H8 109.1 . . ?
O2 C8 C9 109.7(3) . . ?
O2 C8 C10 107.5(3) . . ?
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 108.7 . . ?
C13 C11 H11 108.7 . . ?
C13 C11 C12 113.4(4) . . ?
O3 C11 H11 108.7 . . ?
O3 C11 C12 105.9(4) . . ?
O3 C11 C13 111.4(3) . . ?
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 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C15 C14 P2 115.7(2) . . ?
P2 C14 H14A 108.3 . . ?
P2 C14 H14B 108.3 . . ?
C20 C15 C14 120.1(2) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 C14 119.9(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C24 O6 P2 123.9(15) . . ?
O6 C24 H24 109.5 . . ?
O6 C24 C25 109.0(10) . . ?
O6 C24 C26 107.8(10) . . ?
C25 C24 H24 109.5 . . ?
C25 C24 C26 111.4(9) . . ?
C26 C24 H24 109.5 . . ?
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 . . ?
C24A O6A P2 123(2) . . ?
O6A C24A H24A 111.0 . . ?
O6A C24A C25A 106.0(15) . . ?
O6A C24A C26A 105.8(15) . . ?
C25A C24A H24A 111.0 . . ?
C26A C24A H24A 111.0 . . ?
C26A C24A C25A 111.7(12) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C28 C27 P3 116.7(2) . . ?
P3 C27 H27A 108.1 . . ?
P3 C27 H27B 108.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 C33 117.9(4) . . ?
C33 C28 C27 122.3(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.1(5) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 120.8(4) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 H34 109.3 . . ?
C36 C34 H34 109.3 . . ?
C36 C34 C35 113.3(4) . . ?
C36 C34 O8 107.9(4) . . ?
O8 C34 H34 109.3 . . ?
O8 C34 C35 107.6(4) . . ?
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 . . ?
C37 O9 P3 122.6(7) . . ?
C37A O9 P3 119.0(11) . . ?
O9 C37 H37 110.7 . . ?
O9 C37 C38 106.3(9) . . ?
O9 C37 C39 106.2(8) . . ?
C38 C37 H37 110.7 . . ?
C39 C37 H37 110.7 . . ?
C39 C37 C38 111.9(11) . . ?
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 . . ?
O9 C37A H37A 108.3 . . ?
O9 C37A C38A 110.1(14) . . ?
O9 C37A C39A 110.2(16) . . ?
C38A C37A H37A 108.3 . . ?
C39A C37A H37A 108.3 . . ?
C39A C37A C38A 111.7(19) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N2 Dy1 N1 94.86(9) . . ?
N2 Dy1 N3 173.83(9) . . ?
N3 Dy1 N1 86.92(8) . . ?
O1 Dy1 N1 162.43(8) . . ?
O1 Dy1 N2 102.63(9) . . ?
O1 Dy1 N3 75.86(8) . . ?
O1 Dy1 O4 81.84(8) . . ?
O1 Dy1 O11 147.48(8) . . ?
O1 Dy1 O12 148.91(8) . . ?
O1 Dy1 O14 128.47(8) . . ?
O1 Dy1 O15 76.92(8) . . ?
O1 Dy1 O17 80.49(8) . . ?
O1 Dy1 O18 75.53(8) . . ?
O4 Dy1 N1 98.57(8) . . ?
O4 Dy1 N2 83.78(9) . . ?
O4 Dy1 N3 101.82(7) . . ?
O4 Dy1 O11 73.13(8) . . ?
O4 Dy1 O12 124.23(8) . . ?
O4 Dy1 O14 88.86(8) . . ?
O4 Dy1 O15 77.45(8) . . ?
O4 Dy1 O17 77.32(7) . . ?
O4 Dy1 O18 126.38(7) . . ?
O7 Dy1 N1 99.61(8) . . ?
O7 Dy1 N2 74.03(9) . . ?
O7 Dy1 N3 99.86(7) . . ?
O7 Dy1 O1 86.99(8) . . ?
O7 Dy1 O4 152.30(8) . . ?
O7 Dy1 O11 124.39(8) . . ?
O7 Dy1 O12 75.83(8) . . ?
O7 Dy1 O14 78.41(8) . . ?
O7 Dy1 O15 75.35(8) . . ?
O7 Dy1 O17 125.73(7) . . ?
O7 Dy1 O18 74.17(7) . . ?
O11 Dy1 N1 25.64(8) . . ?
O11 Dy1 N2 95.08(10) . . ?
O11 Dy1 N3 89.09(8) . . ?
O11 Dy1 O18 102.88(8) . . ?
O12 Dy1 N1 25.67(8) . . ?
O12 Dy1 N2 97.34(9) . . ?
O12 Dy1 N3 81.73(8) . . ?
O12 Dy1 O11 51.16(8) . . ?
O12 Dy1 O15 121.80(8) . . ?
O12 Dy1 O18 74.93(9) . . ?
O14 Dy1 N1 69.04(8) . . ?
O14 Dy1 N2 25.84(9) . . ?
O14 Dy1 N3 155.02(8) . . ?
O14 Dy1 O11 72.31(9) . . ?
O14 Dy1 O12 73.65(9) . . ?
O14 Dy1 O15 51.63(8) . . ?
O14 Dy1 O17 146.12(8) . . ?
O14 Dy1 O18 142.33(8) . . ?
O15 Dy1 N1 120.44(8) . . ?
O15 Dy1 N2 25.85(9) . . ?
O15 Dy1 N3 152.57(8) . . ?
O15 Dy1 O11 116.19(9) . . ?
O15 Dy1 O18 139.55(9) . . ?
O17 Dy1 N1 82.47(8) . . ?
O17 Dy1 N2 160.25(9) . . ?
O17 Dy1 N3 25.88(7) . . ?
O17 Dy1 O11 74.10(8) . . ?
O17 Dy1 O12 88.70(8) . . ?
O17 Dy1 O15 148.12(8) . . ?
O17 Dy1 O18 51.56(7) . . ?
O18 Dy1 N1 90.51(8) . . ?
O18 Dy1 N2 148.20(9) . . ?
O18 Dy1 N3 25.70(7) . . ?
O10 N1 Dy1 173.1(2) . . ?
O10 N1 O11 121.4(3) . . ?
O10 N1 O12 123.1(3) . . ?
O11 N1 Dy1 58.16(15) . . ?
O11 N1 O12 115.5(3) . . ?
O12 N1 Dy1 57.86(15) . . ?
O13 N2 Dy1 174.8(3) . . ?
O13 N2 O14 121.9(4) . . ?
O13 N2 O15 122.2(4) . . ?
O14 N2 Dy1 57.56(16) . . ?
O15 N2 Dy1 58.62(16) . . ?
O15 N2 O14 116.0(3) . . ?
O16 N3 Dy1 176.8(2) . . ?
O16 N3 O17 121.9(2) . . ?
O16 N3 O18 122.1(3) . . ?
O17 N3 Dy1 57.53(14) . . ?
O18 N3 Dy1 58.58(14) . . ?
O18 N3 O17 116.0(2) . . ?
P1 O1 Dy1 156.34(14) . . ?
C8 O2 P1 122.8(2) . . ?
C11 O3 P1 125.6(2) . . ?
P2 O4 Dy1 151.40(14) . . ?
P3 O7 Dy1 159.09(14) . . ?
C34 O8 P3 124.3(2) . . ?
N1 O11 Dy1 96.20(18) . . ?
N1 O12 Dy1 96.48(17) . . ?
N2 O14 Dy1 96.60(19) . . ?
N2 O15 Dy1 95.5(2) . . ?
N3 O17 Dy1 96.59(16) . . ?
N3 O18 Dy1 95.72(16) . . ?
O1 P1 C1 112.31(14) . . ?
O1 P1 O2 113.83(14) . . ?
O1 P1 O3 113.81(13) . . ?
O2 P1 C1 103.80(15) . . ?
O3 P1 C1 109.78(14) . . ?
O3 P1 O2 102.45(13) . . ?
O6 P2 C14 106.8(8) . . ?
O6 P2 O5 102.5(7) . . ?
O6A P2 C14 114.1(13) . . ?
O4 P2 C14 112.10(14) . . ?
O4 P2 O6 116.3(6) . . ?
O4 P2 O6A 108.3(10) . . ?
O4 P2 O5 114.08(13) . . ?
O5 P2 C14 103.86(15) . . ?
O5 P2 O6A 104.2(11) . . ?
O9 P3 C27 103.89(15) . . ?
O9 P3 O8 104.50(13) . . ?
O7 P3 C27 112.74(13) . . ?
O7 P3 O9 113.72(13) . . ?
O7 P3 O8 112.00(13) . . ?
O8 P3 C27 109.38(15) . . ?
C21 O5 P2 126.8(7) . . ?
C21A O5 P2 122.9(7) . . ?
O5 C21 H21 108.7 . . ?
O5 C21 C22 107.5(9) . . ?
C22 C21 H21 108.7 . . ?
C23 C21 O5 109.3(12) . . ?
C23 C21 H21 108.7 . . ?
C23 C21 C22 113.7(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 . . ?
O5 C21A H21A 108.3 . . ?
O5 C21A C22A 103.6(11) . . ?
C22A C21A H21A 108.3 . . ?
C23A C21A O5 112.6(11) . . ?
C23A C21A H21A 108.3 . . ?
C23A C21A C22A 115.3(13) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3071
_database_code_depnum_ccdc_archive 'CCDC 2021063'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_i3071               
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       1.80 eA-3
RESPONSE: High residual electron densities located close to very heavy atoms (here Er or Br) can be expected due to low crystal quality.
;
# Added during the CSD deposition process: Thursday 08 October 2020 02:46 PM
# end Validation Reply Form


_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3443(19)
_cell_length_b                   14.464(2)
_cell_length_c                   16.184(2)
_cell_angle_alpha                111.069(10)
_cell_angle_beta                 110.094(11)
_cell_angle_gamma                91.110(12)
_cell_volume                     2700.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.46
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.661
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7205
_reflns_number_total             10143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.122
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0709
_database_code_depnum_ccdc_archive 'CCDC 2021055'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_sv0709              
;
PROBLEM: Short Inter HL..A Contact  Br2      ..O9       .       3.06 Ang.
RESPONSE: Just like in L6, halogen bonds are formed. In this case between the bromide Br2 and the outwards titled N=O (O9) oxygen atoms of a NO3- anion of adjacent molecules. But in contrast to L6, there is less lack of electron density at the bromides. Thus, the O...Br distance of 3.06 \%A is longer, but still shorter than the sum of the van der Waals radii of both atoms (3.35 \%A), still causing a B-Alert upon cif-file check.
;
# Added during the CSD deposition process: Thursday 08 October 2020 02:46 PM
# end Validation Reply Form


_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C78 H120 Br6 N6 Nd2 O36 P6)'
_chemical_formula_sum            'C39 H60 Br3 N3 Nd O18 P3'
_chemical_formula_weight         1335.78
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4380(3)
_cell_length_b                   20.2226(3)
_cell_length_c                   20.3926(3)
_cell_angle_alpha                61.9330(10)
_cell_angle_beta                 70.4940(10)
_cell_angle_gamma                67.9000(10)
_cell_volume                     5439.20(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    120459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.21
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.237
_shelx_estimated_absorpt_T_min   0.095
_exptl_absorpt_coefficient_mu    11.279
_exptl_absorpt_correction_T_max  0.2169
_exptl_absorpt_correction_T_min  0.0426
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.179
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61374
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.474
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.981
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18960
_reflns_number_total             19710
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         19710
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+7.2803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
O11 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O11A \\sim C8A \\sim C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O36 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O36A \\sim C76A \\sim C77A \\sim C78A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O11A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{P1, O11A, C8A, C9A, C10A} sigma for 1-2: 0.02, 1-3: 0.04
as
{P1, O11, C8, C9, C10}
{P6, O36A, C76A, C77A, C78A} sigma for 1-2: 0.02, 1-3: 0.04
as
{P6, O36, C76, C77, C78}
5. Others
 Sof(O11A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(O11)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(O36A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(2)
 Sof(O36)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=
 Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C24(H24), C34(H34), C37(H37), C47(H47), C50(H50),
 C60(H60), C63(H63), C73(H73), C8(H8), C8A(H8A), C76(H76), C76A(H76A)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B), C33(H33A,H33B), C46(H46A,H46B), C59(H59A,H59B),
 C72(H72A,H72B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18),
 C27(H27), C28(H28), C30(H30), C31(H31), C40(H40), C41(H41), C43(H43), C44(H44),
  C53(H53), C54(H54), C56(H56), C57(H57), C66(H66), C67(H67), C69(H69), C70(H70)
6.d Idealised Me refined as rotating group:
 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), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.9498(3) 0.7451(2) 0.4979(2) 0.0354(8) Uani 1 1 d . . . . .
H1 H 0.9663 0.7032 0.4829 0.042 Uiso 1 1 calc R . . . .
C2 C 0.9810(3) 0.8099(2) 0.4501(2) 0.0362(8) Uani 1 1 d . . . . .
H2 H 1.0187 0.8128 0.4024 0.043 Uiso 1 1 calc R . . . .
C3 C 0.9564(2) 0.87076(19) 0.47264(19) 0.0321(7) Uani 1 1 d . . . . .
C4 C 0.8994(3) 0.8682(2) 0.5406(2) 0.0394(8) Uani 1 1 d . . . . .
H4 H 0.8812 0.9110 0.5547 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8691(3) 0.8023(2) 0.5880(2) 0.0390(8) Uani 1 1 d . . . . .
H5 H 0.8301 0.8000 0.6350 0.047 Uiso 1 1 calc R . . . .
C6 C 0.8947(2) 0.73984(19) 0.56781(19) 0.0305(7) Uani 1 1 d . . . . .
C7 C 0.8626(3) 0.6674(2) 0.6200(2) 0.0357(8) Uani 1 1 d . . . . .
H7A H 0.8438 0.6513 0.5896 0.043 Uiso 1 1 calc R . . . .
H7B H 0.8094 0.6804 0.6571 0.043 Uiso 1 1 calc R . . . .
C11 C 1.0229(3) 0.5645(2) 0.7746(2) 0.0445(9) Uani 1 1 d . . . . .
H11 H 1.0484 0.5137 0.7689 0.053 Uiso 1 1 calc R . . . .
C12 C 0.9672(4) 0.5522(4) 0.8518(3) 0.0733(15) Uani 1 1 d . . . . .
H12A H 0.9388 0.6024 0.8565 0.110 Uiso 1 1 calc GR . . . .
H12B H 1.0051 0.5180 0.8897 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.9209 0.5283 0.8599 0.110 Uiso 1 1 calc GR . . . .
C13 C 1.0972(5) 0.5990(5) 0.7571(4) 0.101(3) Uani 1 1 d . . . . .
H13A H 1.1266 0.6108 0.7039 0.151 Uiso 1 1 calc GR . . . .
H13B H 1.1407 0.5619 0.7896 0.151 Uiso 1 1 calc GR . . . .
H13C H 1.0731 0.6468 0.7662 0.151 Uiso 1 1 calc GR . . . .
C14 C 0.8609(2) 0.10016(19) 1.05881(19) 0.0314(7) Uani 1 1 d . . . . .
H14 H 0.8010 0.1298 1.0539 0.038 Uiso 1 1 calc R . . . .
C15 C 0.8763(2) 0.0317(2) 1.1219(2) 0.0331(7) Uani 1 1 d . . . . .
H15 H 0.8278 0.0144 1.1601 0.040 Uiso 1 1 calc R . . . .
C16 C 0.9639(2) -0.01104(18) 1.12821(19) 0.0303(7) Uani 1 1 d . . . . .
C17 C 1.0347(2) 0.0130(2) 1.0729(2) 0.0336(7) Uani 1 1 d . . . . .
H17 H 1.0944 -0.0172 1.0780 0.040 Uiso 1 1 calc R . . . .
C18 C 1.0184(2) 0.08165(19) 1.0099(2) 0.0328(7) Uani 1 1 d . . . . .
H18 H 1.0672 0.0981 0.9715 0.039 Uiso 1 1 calc R . . . .
C19 C 0.9314(2) 0.12675(18) 1.00198(19) 0.0286(7) Uani 1 1 d . . . . .
C20 C 0.9116(2) 0.20060(19) 0.93280(19) 0.0303(7) Uani 1 1 d . . . . .
H20A H 0.8459 0.2213 0.9375 0.036 Uiso 1 1 calc R . . . .
H20B H 0.9350 0.1874 0.8877 0.036 Uiso 1 1 calc R . . . .
C21 C 1.1158(3) 0.2598(2) 0.8252(2) 0.0453(9) Uani 1 1 d . . . . .
H21 H 1.0762 0.2747 0.7896 0.054 Uiso 1 1 calc R . . . .
C22 C 1.1850(3) 0.1854(3) 0.8273(3) 0.0522(10) Uani 1 1 d . . . . .
H22A H 1.2232 0.1934 0.7771 0.078 Uiso 1 1 calc GR . . . .
H22B H 1.1554 0.1452 0.8419 0.078 Uiso 1 1 calc GR . . . .
H22C H 1.2216 0.1690 0.8643 0.078 Uiso 1 1 calc GR . . . .
C23 C 1.1548(5) 0.3249(3) 0.8018(5) 0.107(3) Uani 1 1 d . . . . .
H23A H 1.1992 0.3292 0.7548 0.160 Uiso 1 1 calc GR . . . .
H23B H 1.1837 0.3150 0.8417 0.160 Uiso 1 1 calc GR . . . .
H23C H 1.1072 0.3735 0.7934 0.160 Uiso 1 1 calc GR . . . .
C24 C 0.9513(3) 0.3391(2) 1.0067(2) 0.0418(9) Uani 1 1 d . . . . .
H24 H 0.9869 0.3692 0.9586 0.050 Uiso 1 1 calc R . . . .
C25 C 1.0067(3) 0.2948(3) 1.0673(2) 0.0518(11) Uani 1 1 d . . . . .
H25A H 1.0606 0.2590 1.0514 0.078 Uiso 1 1 calc GR . . . .
H25B H 0.9718 0.2652 1.1144 0.078 Uiso 1 1 calc GR . . . .
H25C H 1.0240 0.3313 1.0756 0.078 Uiso 1 1 calc GR . . . .
C26 C 0.8646(4) 0.3927(3) 1.0267(3) 0.0586(12) Uani 1 1 d . . . . .
H26A H 0.8765 0.4314 1.0357 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.8285 0.3628 1.0725 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.8320 0.4191 0.9848 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.4256(3) 0.3861(2) 0.8490(2) 0.0393(8) Uani 1 1 d . . . . .
H27 H 0.4616 0.3730 0.8074 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3378(3) 0.3817(3) 0.8737(2) 0.0446(9) Uani 1 1 d . . . . .
H28 H 0.3130 0.3663 0.8489 0.054 Uiso 1 1 calc R . . . .
C29 C 0.2868(3) 0.4000(2) 0.9352(2) 0.0382(8) Uani 1 1 d . . . . .
C30 C 0.3210(3) 0.4212(2) 0.9732(2) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.2853 0.4326 1.0160 0.044 Uiso 1 1 calc R . . . .
C31 C 0.4090(2) 0.4255(2) 0.9474(2) 0.0345(7) Uani 1 1 d . . . . .
H31 H 0.4340 0.4397 0.9732 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4616(2) 0.40961(19) 0.88450(19) 0.0313(7) Uani 1 1 d . . . . .
C33 C 0.5556(2) 0.4185(2) 0.8557(2) 0.0353(8) Uani 1 1 d . . . . .
H33A H 0.5564 0.4651 0.8598 0.042 Uiso 1 1 calc R . . . .
H33B H 0.5727 0.4276 0.8013 0.042 Uiso 1 1 calc R . . . .
C34 C 0.6474(3) 0.3204(2) 1.0410(2) 0.0358(8) Uani 1 1 d . . . . .
H34 H 0.7137 0.3073 1.0234 0.043 Uiso 1 1 calc R . . . .
C35 C 0.6141(4) 0.4013(2) 1.0388(2) 0.0507(11) Uani 1 1 d . . . . .
H35A H 0.6290 0.4382 0.9869 0.076 Uiso 1 1 calc GR . . . .
H35B H 0.6425 0.4047 1.0720 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.5491 0.4138 1.0562 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.6229(4) 0.2604(2) 1.1182(2) 0.0527(11) Uani 1 1 d . . . . .
H36A H 0.6389 0.2101 1.1150 0.079 Uiso 1 1 calc GR . . . .
H36B H 0.5585 0.2759 1.1370 0.079 Uiso 1 1 calc GR . . . .
H36C H 0.6556 0.2562 1.1530 0.079 Uiso 1 1 calc GR . . . .
C37 C 0.6391(3) 0.1878(2) 0.9487(2) 0.0369(8) Uani 1 1 d . . . . .
H37 H 0.6447 0.1841 0.9978 0.044 Uiso 1 1 calc R . . . .
C38 C 0.7214(3) 0.1358(2) 0.9198(2) 0.0441(9) Uani 1 1 d . . . . .
H38A H 0.7121 0.1331 0.8762 0.066 Uiso 1 1 calc GR . . . .
H38B H 0.7328 0.0836 0.9600 0.066 Uiso 1 1 calc GR . . . .
H38C H 0.7728 0.1567 0.9045 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.5540(3) 0.1697(3) 0.9592(3) 0.0555(11) Uani 1 1 d . . . . .
H39A H 0.5487 0.1732 0.9112 0.083 Uiso 1 1 calc GR . . . .
H39B H 0.5029 0.2071 0.9756 0.083 Uiso 1 1 calc GR . . . .
H39C H 0.5548 0.1171 0.9978 0.083 Uiso 1 1 calc GR . . . .
C40 C 0.4505(3) 1.2301(2) 0.3587(2) 0.0364(8) Uani 1 1 d . . . . .
H40 H 0.3996 1.2217 0.3546 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4803(3) 1.2947(2) 0.3046(2) 0.0365(8) Uani 1 1 d . . . . .
H41 H 0.4504 1.3304 0.2636 0.044 Uiso 1 1 calc R . . . .
C42 C 0.5543(2) 1.30597(19) 0.31161(19) 0.0308(7) Uani 1 1 d . . . . .
C43 C 0.5980(2) 1.25520(19) 0.37173(19) 0.0308(7) Uani 1 1 d . . . . .
H43 H 0.6481 1.2644 0.3762 0.037 Uiso 1 1 calc R . . . .
C44 C 0.5677(2) 1.19103(19) 0.42517(18) 0.0298(7) Uani 1 1 d . . . . .
H44 H 0.5972 1.1560 0.4666 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4943(2) 1.1773(2) 0.41874(19) 0.0312(7) Uani 1 1 d . . . . .
C46 C 0.4647(3) 1.1050(2) 0.47356(19) 0.0340(7) Uani 1 1 d . . . . .
H46A H 0.5185 1.0603 0.4804 0.041 Uiso 1 1 calc R . . . .
H46B H 0.4268 1.0972 0.4503 0.041 Uiso 1 1 calc R . . . .
C47 C 0.2937(3) 1.2337(2) 0.5822(2) 0.0388(8) Uani 1 1 d . . . . .
H47 H 0.3275 1.2157 0.6228 0.047 Uiso 1 1 calc R . . . .
C48 C 0.1950(3) 1.2474(3) 0.6146(3) 0.0603(12) Uani 1 1 d . . . . .
H48A H 0.1620 1.2651 0.5747 0.091 Uiso 1 1 calc GR . . . .
H48B H 0.1761 1.2872 0.6352 0.091 Uiso 1 1 calc GR . . . .
H48C H 0.1827 1.1990 0.6552 0.091 Uiso 1 1 calc GR . . . .
C49 C 0.3190(3) 1.3038(2) 0.5167(3) 0.0534(11) Uani 1 1 d . . . . .
H49A H 0.3828 1.2896 0.4950 0.080 Uiso 1 1 calc GR . . . .
H49B H 0.3072 1.3446 0.5344 0.080 Uiso 1 1 calc GR . . . .
H49C H 0.2836 1.3229 0.4780 0.080 Uiso 1 1 calc GR . . . .
C50 C 0.3002(2) 1.0069(2) 0.6616(2) 0.0332(7) Uani 1 1 d . . . . .
H50 H 0.2828 1.0414 0.6894 0.040 Uiso 1 1 calc R . . . .
C51 C 0.2225(3) 1.0194(3) 0.6304(3) 0.0546(11) Uani 1 1 d . . . . .
H51A H 0.2030 1.0744 0.5977 0.082 Uiso 1 1 calc GR . . . .
H51B H 0.1730 1.0042 0.6722 0.082 Uiso 1 1 calc GR . . . .
H51C H 0.2407 0.9877 0.6008 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.3355(3) 0.9235(2) 0.7133(2) 0.0396(8) Uani 1 1 d . . . . .
H52A H 0.3526 0.8898 0.6860 0.059 Uiso 1 1 calc GR . . . .
H52B H 0.2888 0.9078 0.7578 0.059 Uiso 1 1 calc GR . . . .
H52C H 0.3878 0.9190 0.7295 0.059 Uiso 1 1 calc GR . . . .
C53 C 0.6002(2) 1.4107(2) 0.5233(2) 0.0330(7) Uani 1 1 d . . . . .
H53 H 0.6094 1.3907 0.5735 0.040 Uiso 1 1 calc R . . . .
C54 C 0.6225(2) 1.4792(2) 0.4702(2) 0.0341(7) Uani 1 1 d . . . . .
H54 H 0.6469 1.5060 0.4836 0.041 Uiso 1 1 calc R . . . .
C55 C 0.6082(3) 1.5076(2) 0.3973(2) 0.0364(8) Uani 1 1 d . . . . .
C56 C 0.5713(3) 1.4706(2) 0.3777(2) 0.0451(10) Uani 1 1 d . . . . .
H56 H 0.5609 1.4914 0.3278 0.054 Uiso 1 1 calc R . . . .
C57 C 0.5492(3) 1.4026(2) 0.4314(2) 0.0401(9) Uani 1 1 d . . . . .
H57 H 0.5228 1.3773 0.4180 0.048 Uiso 1 1 calc R . . . .
C58 C 0.5647(2) 1.3708(2) 0.5043(2) 0.0315(7) Uani 1 1 d . . . . .
C59 C 0.5414(2) 1.2960(2) 0.5618(2) 0.0329(7) Uani 1 1 d . . . . .
H59A H 0.5083 1.2817 0.5400 0.039 Uiso 1 1 calc R . . . .
H59B H 0.5009 1.3051 0.6069 0.039 Uiso 1 1 calc R . . . .
C60 C 0.7897(2) 1.1726(2) 0.5049(2) 0.0369(8) Uani 1 1 d . . . . .
H60 H 0.8098 1.1482 0.5543 0.044 Uiso 1 1 calc R . . . .
C61 C 0.8331(3) 1.2372(3) 0.4502(2) 0.0479(10) Uani 1 1 d . . . . .
H61A H 0.8983 1.2162 0.4413 0.072 Uiso 1 1 calc GR . . . .
H61B H 0.8171 1.2760 0.4715 0.072 Uiso 1 1 calc GR . . . .
H61C H 0.8123 1.2617 0.4022 0.072 Uiso 1 1 calc GR . . . .
C62 C 0.8062(3) 1.1107(2) 0.4770(2) 0.0481(10) Uani 1 1 d . . . . .
H62A H 0.7855 1.1346 0.4291 0.072 Uiso 1 1 calc GR . . . .
H62B H 0.7735 1.0723 0.5147 0.072 Uiso 1 1 calc GR . . . .
H62C H 0.8704 1.0851 0.4692 0.072 Uiso 1 1 calc GR . . . .
C63 C 0.6953(3) 1.2189(2) 0.69725(19) 0.0341(7) Uani 1 1 d . . . . .
H63 H 0.6815 1.1674 0.7289 0.041 Uiso 1 1 calc R . . . .
C64 C 0.6252(3) 1.2791(2) 0.7239(2) 0.0510(11) Uani 1 1 d . . . . .
H64A H 0.6411 1.3288 0.6958 0.077 Uiso 1 1 calc GR . . . .
H64B H 0.6217 1.2626 0.7781 0.077 Uiso 1 1 calc GR . . . .
H64C H 0.5671 1.2854 0.7153 0.077 Uiso 1 1 calc GR . . . .
C65 C 0.7892(4) 1.2114(4) 0.6985(3) 0.0711(16) Uani 1 1 d . . . . .
H65A H 0.8299 1.1671 0.6863 0.107 Uiso 1 1 calc GR . . . .
H65B H 0.7925 1.2033 0.7489 0.107 Uiso 1 1 calc GR . . . .
H65C H 0.8065 1.2590 0.6609 0.107 Uiso 1 1 calc GR . . . .
C66 C 0.9455(3) 0.9310(2) 0.7846(2) 0.0340(7) Uani 1 1 d . . . . .
H66 H 0.9181 0.9662 0.8091 0.041 Uiso 1 1 calc R . . . .
C67 C 1.0339(3) 0.8886(2) 0.7876(2) 0.0358(8) Uani 1 1 d . . . . .
H67 H 1.0670 0.8943 0.8140 0.043 Uiso 1 1 calc R . . . .
C68 C 1.0728(2) 0.8380(2) 0.7515(2) 0.0362(8) Uani 1 1 d . . . . .
C69 C 1.0249(3) 0.8281(2) 0.7141(2) 0.0394(8) Uani 1 1 d . . . . .
H69 H 1.0524 0.7928 0.6897 0.047 Uiso 1 1 calc R . . . .
C70 C 0.9363(3) 0.8701(2) 0.7125(2) 0.0348(8) Uani 1 1 d . . . . .
H70 H 0.9026 0.8627 0.6878 0.042 Uiso 1 1 calc R . . . .
C71 C 0.8964(2) 0.9229(2) 0.74654(19) 0.0313(7) Uani 1 1 d . . . . .
C72 C 0.8017(2) 0.9716(2) 0.7407(2) 0.0336(7) Uani 1 1 d . . . . .
H72A H 0.7933 0.9879 0.6889 0.040 Uiso 1 1 calc R . . . .
H72B H 0.7938 1.0193 0.7473 0.040 Uiso 1 1 calc R . . . .
C73 C 0.7108(3) 0.7816(2) 0.8401(3) 0.0451(9) Uani 1 1 d . . . . .
H73 H 0.7367 0.7623 0.8859 0.054 Uiso 1 1 calc R . . . .
C74 C 0.7588(4) 0.7263(3) 0.8023(3) 0.0681(15) Uani 1 1 d . . . . .
H74A H 0.7325 0.7424 0.7587 0.102 Uiso 1 1 calc GR . . . .
H74B H 0.7534 0.6740 0.8382 0.102 Uiso 1 1 calc GR . . . .
H74C H 0.8221 0.7260 0.7850 0.102 Uiso 1 1 calc GR . . . .
C75 C 0.6136(3) 0.7897(2) 0.8652(3) 0.0508(10) Uani 1 1 d . . . . .
H75A H 0.5874 0.8047 0.8219 0.076 Uiso 1 1 calc GR . . . .
H75B H 0.5861 0.8297 0.8860 0.076 Uiso 1 1 calc GR . . . .
H75C H 0.6029 0.7400 0.9042 0.076 Uiso 1 1 calc GR . . . .
Br1 Br 1.00031(3) 0.95922(2) 0.40770(2) 0.03931(9) Uani 1 1 d . . . . .
Br2 Br 0.98695(3) -0.10541(2) 1.21431(2) 0.03735(9) Uani 1 1 d . . . . .
Br3 Br 0.16574(3) 0.39496(3) 0.96879(3) 0.05894(13) Uani 1 1 d . . . . .
Br4 Br 0.59690(3) 1.39321(2) 0.23707(2) 0.03777(9) Uani 1 1 d . . . . .
Br5 Br 0.63731(3) 1.60159(2) 0.32408(2) 0.04382(10) Uani 1 1 d . . . . .
Br6 Br 1.19336(3) 0.77883(3) 0.75451(2) 0.04967(11) Uani 1 1 d . . . . .
N1 N 0.9317(2) 0.31511(16) 0.69961(16) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.7229(2) 0.48879(18) 0.64725(16) 0.0357(7) Uani 1 1 d . . . . .
N3 N 0.6982(2) 0.54024(17) 0.83962(17) 0.0338(6) Uani 1 1 d . . . . .
N4 N 0.6216(2) 0.94108(18) 0.6557(2) 0.0397(7) Uani 1 1 d . . . . .
N5 N 0.3721(2) 0.99021(18) 0.83895(17) 0.0367(7) Uani 1 1 d . . . . .
N6 N 0.4257(2) 1.18370(18) 0.77925(18) 0.0389(7) Uani 1 1 d . . . . .
Nd1 Nd 0.82217(2) 0.42827(2) 0.77012(2) 0.02681(5) Uani 1 1 d . . . . .
Nd2 Nd 0.51608(2) 1.05838(2) 0.72175(2) 0.02545(5) Uani 1 1 d . . . . .
O1 O 0.77020(18) 0.49517(15) 0.86335(15) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.68673(18) 0.53774(14) 0.78222(14) 0.0367(6) Uani 1 1 d . . . . .
O3 O 0.6426(2) 0.58199(16) 0.87043(17) 0.0482(7) Uani 1 1 d . . . . .
O4 O 0.78051(18) 0.52064(15) 0.64001(14) 0.0393(6) Uani 1 1 d . . . . .
O5 O 0.71529(19) 0.42793(15) 0.70793(14) 0.0380(6) Uani 1 1 d . . . . .
O6 O 0.6774(2) 0.51374(19) 0.60029(16) 0.0517(7) Uani 1 1 d . . . . .
O7 O 0.94231(19) 0.38255(14) 0.67453(14) 0.0397(6) Uani 1 1 d . . . . .
O8 O 0.87561(17) 0.29621(14) 0.76100(13) 0.0344(5) Uani 1 1 d . . . . .
O9 O 0.97255(18) 0.27183(14) 0.66692(14) 0.0386(6) Uani 1 1 d . . . . .
O10 O 0.91276(18) 0.51603(14) 0.71566(14) 0.0353(5) Uani 1 1 d . . . . .
O12 O 0.9624(2) 0.61805(15) 0.72026(15) 0.0422(6) Uani 1 1 d . . . . .
O13 O 0.92566(16) 0.35010(13) 0.85380(13) 0.0324(5) Uani 1 1 d . . . . .
O14 O 1.06163(16) 0.24657(14) 0.90214(13) 0.0325(5) Uani 1 1 d . . . . .
O15 O 0.93006(17) 0.28080(14) 0.99547(13) 0.0343(5) Uani 1 1 d . . . . .
O16 O 0.72744(16) 0.35238(14) 0.87591(13) 0.0322(5) Uani 1 1 d . . . . .
O17 O 0.63300(19) 0.26835(13) 0.89191(13) 0.0370(6) Uani 1 1 d . . . . .
O18 O 0.60397(16) 0.31634(14) 0.99140(13) 0.0319(5) Uani 1 1 d . . . . .
O19 O 0.45153(19) 0.96450(19) 0.84881(16) 0.0556(8) Uani 1 1 d . . . . .
O20 O 0.35772(17) 1.04387(15) 0.77564(14) 0.0379(6) Uani 1 1 d . . . . .
O21 O 0.3123(2) 0.9632(2) 0.88790(18) 0.0627(9) Uani 1 1 d . . . . .
O22 O 0.41301(17) 1.19061(14) 0.71838(15) 0.0379(6) Uani 1 1 d . . . . .
O23 O 0.4785(2) 1.12064(17) 0.81352(16) 0.0551(8) Uani 1 1 d . . . . .
O24 O 0.3886(2) 1.23392(17) 0.80445(18) 0.0569(8) Uani 1 1 d . . . . .
O25 O 0.64739(17) 0.99966(15) 0.63866(15) 0.0375(6) Uani 1 1 d . . . . .
O26 O 0.54802(17) 0.93491(14) 0.70308(16) 0.0385(6) Uani 1 1 d . . . . .
O27 O 0.6644(2) 0.89266(19) 0.6288(2) 0.0561(8) Uani 1 1 d . . . . .
O28 O 0.45698(16) 1.10533(13) 0.61050(13) 0.0308(5) Uani 1 1 d . . . . .
O29 O 0.37472(17) 1.02693(14) 0.59767(14) 0.0351(5) Uani 1 1 d . . . . .
O30 O 0.31718(17) 1.17158(14) 0.55485(14) 0.0343(5) Uani 1 1 d . . . . .
O31 O 0.60921(17) 1.14516(14) 0.65073(14) 0.0336(5) Uani 1 1 d . . . . .
O32 O 0.69551(16) 1.24014(14) 0.61741(12) 0.0306(5) Uani 1 1 d . . . . .
O33 O 0.69294(16) 1.20855(14) 0.51564(13) 0.0307(5) Uani 1 1 d . . . . .
O34 O 0.62657(16) 0.98122(15) 0.79836(14) 0.0358(5) Uani 1 1 d . . . . .
O35 O 0.73170(18) 0.85565(15) 0.78706(16) 0.0431(6) Uani 1 1 d . . . . .
P1 P 0.94408(6) 0.58724(5) 0.67029(5) 0.03170(18) Uani 1 1 d D . . . .
O11 O 1.0367(7) 0.5705(7) 0.6185(6) 0.030(2) Uani 0.495(10) 1 d D U P A 1
C8 C 1.0647(6) 0.5092(5) 0.5907(5) 0.031(2) Uani 0.495(10) 1 d D U P A 1
H8 H 1.0581 0.4597 0.6353 0.037 Uiso 0.495(10) 1 calc R . P A 1
C9 C 1.0128(7) 0.5222(5) 0.5334(5) 0.054(3) Uani 0.495(10) 1 d D U P A 1
H9A H 1.0172 0.5710 0.4895 0.081 Uiso 0.495(10) 1 calc GR . P A 1
H9B H 0.9498 0.5246 0.5574 0.081 Uiso 0.495(10) 1 calc GR . P A 1
H9C H 1.0383 0.4791 0.5167 0.081 Uiso 0.495(10) 1 calc GR . P A 1
C10 C 1.1619(6) 0.5025(7) 0.5599(8) 0.076(4) Uani 0.495(10) 1 d D U P A 1
H10A H 1.1706 0.5535 0.5228 0.114 Uiso 0.495(10) 1 calc GR . P A 1
H10B H 1.1861 0.4657 0.5352 0.114 Uiso 0.495(10) 1 calc GR . P A 1
H10C H 1.1930 0.4839 0.6013 0.114 Uiso 0.495(10) 1 calc GR . P A 1
O11A O 1.0285(9) 0.5826(9) 0.6075(8) 0.069(5) Uani 0.505(10) 1 d D U P A 2
C8A C 1.0768(13) 0.5323(9) 0.5715(9) 0.114(6) Uani 0.505(10) 1 d D U P A 2
H8A H 1.0313 0.5238 0.5558 0.136 Uiso 0.505(10) 1 calc R . P A 2
C9A C 1.1246(9) 0.4531(7) 0.6191(9) 0.102(5) Uani 0.505(10) 1 d D U P A 2
H9AA H 1.1424 0.4184 0.5929 0.153 Uiso 0.505(10) 1 calc GR . P A 2
H9AB H 1.0848 0.4331 0.6676 0.153 Uiso 0.505(10) 1 calc GR . P A 2
H9AC H 1.1779 0.4559 0.6282 0.153 Uiso 0.505(10) 1 calc GR . P A 2
C10A C 1.1332(8) 0.5732(9) 0.4991(7) 0.100(5) Uani 0.505(10) 1 d D U P A 2
H10D H 1.0946 0.6142 0.4637 0.150 Uiso 0.505(10) 1 calc GR . P A 2
H10E H 1.1740 0.5360 0.4769 0.150 Uiso 0.505(10) 1 calc GR . P A 2
H10F H 1.1680 0.5962 0.5094 0.150 Uiso 0.505(10) 1 calc GR . P A 2
P2 P 0.95714(6) 0.27597(5) 0.91668(5) 0.02769(17) Uani 1 1 d . . . . .
P3 P 0.63776(6) 0.33720(5) 0.90412(5) 0.02772(17) Uani 1 1 d . . . . .
P4 P 0.40410(6) 1.10319(5) 0.56522(5) 0.02820(17) Uani 1 1 d . . . . .
P5 P 0.63553(6) 1.21623(5) 0.59137(5) 0.02712(17) Uani 1 1 d . . . . .
P6 P 0.71582(6) 0.92635(5) 0.80679(5) 0.03009(17) Uani 1 1 d D . . . .
O36 O 0.7355(7) 0.8892(4) 0.8883(4) 0.0273(19) Uani 0.576(9) 1 d D U P B 1
C76 C 0.6715(4) 0.8927(4) 0.9543(3) 0.0345(17) Uani 0.576(9) 1 d D U P B 1
H76 H 0.6119 0.8973 0.9474 0.041 Uiso 0.576(9) 1 calc R . P B 1
C77 C 0.7010(8) 0.8154(5) 1.0146(4) 0.067(3) Uani 0.576(9) 1 d D U P B 1
H77A H 0.7029 0.7745 1.0007 0.101 Uiso 0.576(9) 1 calc GR . P B 1
H77B H 0.6589 0.8119 1.0625 0.101 Uiso 0.576(9) 1 calc GR . P B 1
H77C H 0.7608 0.8088 1.0203 0.101 Uiso 0.576(9) 1 calc GR . P B 1
C78 C 0.6626(13) 0.9571(6) 0.9732(8) 0.105(6) Uani 0.576(9) 1 d D U P B 1
H78A H 0.6512 1.0063 0.9292 0.157 Uiso 0.576(9) 1 calc GR . P B 1
H78B H 0.7180 0.9495 0.9871 0.157 Uiso 0.576(9) 1 calc GR . P B 1
H78C H 0.6126 0.9586 1.0158 0.157 Uiso 0.576(9) 1 calc GR . P B 1
O36A O 0.7353(10) 0.9031(11) 0.8842(6) 0.083(6) Uani 0.424(9) 1 d D U P B 2
C76A C 0.7011(7) 0.9353(6) 0.9376(6) 0.044(3) Uani 0.424(9) 1 d D U P B 2
H76A H 0.6967 0.9921 0.9089 0.053 Uiso 0.424(9) 1 calc R . P B 2
C77A C 0.6110(8) 0.9295(10) 0.9824(7) 0.066(4) Uani 0.424(9) 1 d D U P B 2
H77D H 0.5690 0.9511 0.9482 0.098 Uiso 0.424(9) 1 calc GR . P B 2
H77E H 0.5916 0.9587 1.0145 0.098 Uiso 0.424(9) 1 calc GR . P B 2
H77F H 0.6123 0.8748 1.0143 0.098 Uiso 0.424(9) 1 calc GR . P B 2
C78A C 0.7695(8) 0.9044(7) 0.9847(6) 0.058(3) Uani 0.424(9) 1 d D U P B 2
H78D H 0.8275 0.9108 0.9517 0.087 Uiso 0.424(9) 1 calc GR . P B 2
H78E H 0.7743 0.8491 1.0162 0.087 Uiso 0.424(9) 1 calc GR . P B 2
H78F H 0.7519 0.9328 1.0173 0.087 Uiso 0.424(9) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1 0.9500 . ?
C1 C2 1.379(5) . ?
C1 C6 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C3 C4 1.379(5) . ?
C3 Br1 1.892(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 C7 1.514(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 P1 1.787(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.490(7) . ?
C11 C13 1.489(7) . ?
C11 O12 1.479(5) . ?
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 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C14 C19 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 C17 1.377(5) . ?
C16 Br2 1.901(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 C20 1.512(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 P2 1.793(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.497(6) . ?
C21 C23 1.488(7) . ?
C21 O14 1.476(4) . ?
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 1.502(6) . ?
C24 C26 1.496(7) . ?
C24 O15 1.476(4) . ?
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 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C27 C32 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(6) . ?
C29 C30 1.374(5) . ?
C29 Br3 1.901(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(5) . ?
C32 C33 1.506(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 P3 1.787(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.500(5) . ?
C34 C36 1.503(5) . ?
C34 O18 1.465(4) . ?
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 1.505(5) . ?
C37 C39 1.500(6) . ?
C37 O17 1.478(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.388(5) . ?
C40 C45 1.392(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C42 C43 1.386(5) . ?
C42 Br4 1.899(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(5) . ?
C45 C46 1.502(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 P4 1.791(3) . ?
C47 H47 1.0000 . ?
C47 C48 1.504(6) . ?
C47 C49 1.502(6) . ?
C47 O30 1.479(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.501(5) . ?
C50 C52 1.513(5) . ?
C50 O29 1.475(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.390(5) . ?
C53 C58 1.393(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(5) . ?
C55 C56 1.367(6) . ?
C55 Br5 1.900(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 C59 1.508(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 P5 1.786(4) . ?
C60 H60 1.0000 . ?
C60 C61 1.504(6) . ?
C60 C62 1.507(5) . ?
C60 O33 1.468(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.502(5) . ?
C63 C65 1.501(6) . ?
C63 O32 1.474(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C67 1.387(5) . ?
C66 C71 1.384(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(5) . ?
C68 C69 1.381(6) . ?
C68 Br6 1.894(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(5) . ?
C71 C72 1.505(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 P6 1.786(4) . ?
C73 H73 1.0000 . ?
C73 C74 1.487(6) . ?
C73 C75 1.475(6) . ?
C73 O35 1.465(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N1 O7 1.271(4) . ?
N1 O8 1.268(4) . ?
N1 O9 1.212(4) . ?
N2 O4 1.268(4) . ?
N2 O5 1.281(4) . ?
N2 O6 1.213(4) . ?
N3 O1 1.273(4) . ?
N3 O2 1.272(4) . ?
N3 O3 1.216(4) . ?
N4 O25 1.264(4) . ?
N4 O26 1.277(4) . ?
N4 O27 1.218(4) . ?
N5 O19 1.258(4) . ?
N5 O20 1.262(4) . ?
N5 O21 1.223(4) . ?
N6 O22 1.261(4) . ?
N6 O23 1.266(4) . ?
N6 O24 1.218(4) . ?
Nd1 O1 2.577(2) . ?
Nd1 O2 2.521(2) . ?
Nd1 O4 2.566(2) . ?
Nd1 O5 2.490(2) . ?
Nd1 O7 2.511(2) . ?
Nd1 O8 2.556(2) . ?
Nd1 O10 2.373(2) . ?
Nd1 O13 2.384(2) . ?
Nd1 O16 2.424(2) . ?
Nd2 O19 2.548(3) . ?
Nd2 O20 2.536(3) . ?
Nd2 O22 2.554(2) . ?
Nd2 O23 2.516(3) . ?
Nd2 O25 2.542(2) . ?
Nd2 O26 2.536(2) . ?
Nd2 O28 2.396(2) . ?
Nd2 O31 2.381(2) . ?
Nd2 O34 2.375(2) . ?
O10 P1 1.477(2) . ?
O12 P1 1.569(3) . ?
O13 P2 1.487(2) . ?
O14 P2 1.565(3) . ?
O15 P2 1.558(2) . ?
O16 P3 1.485(3) . ?
O17 P3 1.558(2) . ?
O18 P3 1.570(2) . ?
O28 P4 1.487(2) . ?
O29 P4 1.561(2) . ?
O30 P4 1.562(3) . ?
O31 P5 1.483(2) . ?
O32 P5 1.562(2) . ?
O33 P5 1.563(2) . ?
O34 P6 1.476(3) . ?
O35 P6 1.570(3) . ?
P1 O11 1.557(8) . ?
P1 O11A 1.549(10) . ?
O11 C8 1.458(9) . ?
C8 H8 1.0000 . ?
C8 C9 1.541(12) . ?
C8 C10 1.487(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O11A C8A 1.383(13) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.490(17) . ?
C8A C10A 1.496(16) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
P6 O36 1.559(6) . ?
P6 O36A 1.529(10) . ?
O36 C76 1.418(9) . ?
C76 H76 1.0000 . ?
C76 C77 1.487(9) . ?
C76 C78 1.469(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O36A C76A 1.383(14) . ?
C76A H76A 1.0000 . ?
C76A C77A 1.473(14) . ?
C76A C78A 1.485(12) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?

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 H1 119.3 . . ?
C2 C1 C6 121.3(3) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 Br1 119.0(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 Br1 119.9(3) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 120.3(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 121.1(3) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 P1 114.5(3) . . ?
H7A C7 H7B 107.6 . . ?
P1 C7 H7A 108.6 . . ?
P1 C7 H7B 108.6 . . ?
C12 C11 H11 109.1 . . ?
C13 C11 H11 109.1 . . ?
C13 C11 C12 113.9(5) . . ?
O12 C11 H11 109.1 . . ?
O12 C11 C12 106.7(4) . . ?
O12 C11 C13 108.7(4) . . ?
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 H14 119.2 . . ?
C15 C14 C19 121.5(3) . . ?
C19 C14 H14 119.2 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 Br2 119.4(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 Br2 119.2(3) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C20 119.8(3) . . ?
C18 C19 C14 118.2(3) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C19 C20 P2 115.6(2) . . ?
H20A C20 H20B 107.4 . . ?
P2 C20 H20A 108.4 . . ?
P2 C20 H20B 108.4 . . ?
C22 C21 H21 109.3 . . ?
C23 C21 H21 109.3 . . ?
C23 C21 C22 113.2(4) . . ?
O14 C21 H21 109.3 . . ?
O14 C21 C22 108.1(3) . . ?
O14 C21 C23 107.6(4) . . ?
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 109.5 . . ?
C26 C24 H24 109.5 . . ?
C26 C24 C25 114.1(4) . . ?
O15 C24 H24 109.5 . . ?
O15 C24 C25 106.6(3) . . ?
O15 C24 C26 107.6(3) . . ?
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 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C32 120.7(4) . . ?
C32 C27 H27 119.7 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 Br3 119.2(3) . . ?
C30 C29 C28 122.1(4) . . ?
C30 C29 Br3 118.8(3) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.1(3) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C31 118.7(3) . . ?
C27 C32 C33 121.1(3) . . ?
C31 C32 C33 120.2(3) . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C32 C33 P3 114.8(2) . . ?
H33A C33 H33B 107.5 . . ?
P3 C33 H33A 108.6 . . ?
P3 C33 H33B 108.6 . . ?
C35 C34 H34 109.9 . . ?
C35 C34 C36 112.9(3) . . ?
C36 C34 H34 109.9 . . ?
O18 C34 H34 109.9 . . ?
O18 C34 C35 108.7(3) . . ?
O18 C34 C36 105.6(3) . . ?
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 109.5 . . ?
C39 C37 H37 109.5 . . ?
C39 C37 C38 113.5(3) . . ?
O17 C37 H37 109.5 . . ?
O17 C37 C38 107.8(3) . . ?
O17 C37 C39 107.0(3) . . ?
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 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C45 120.9(3) . . ?
C45 C40 H40 119.5 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 C43 121.5(3) . . ?
C41 C42 Br4 119.1(3) . . ?
C43 C42 Br4 119.4(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.1(3) . . ?
C40 C45 C46 120.0(3) . . ?
C44 C45 C46 120.9(3) . . ?
C45 C46 H46A 108.1 . . ?
C45 C46 H46B 108.1 . . ?
C45 C46 P4 116.6(2) . . ?
H46A C46 H46B 107.3 . . ?
P4 C46 H46A 108.1 . . ?
P4 C46 H46B 108.1 . . ?
C48 C47 H47 109.6 . . ?
C49 C47 H47 109.6 . . ?
C49 C47 C48 113.6(4) . . ?
O30 C47 H47 109.6 . . ?
O30 C47 C48 106.0(3) . . ?
O30 C47 C49 108.3(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50 109.6 . . ?
C51 C50 C52 113.7(3) . . ?
C52 C50 H50 109.6 . . ?
O29 C50 H50 109.6 . . ?
O29 C50 C51 108.2(3) . . ?
O29 C50 C52 106.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53 119.3 . . ?
C54 C53 C58 121.3(3) . . ?
C58 C53 H53 119.3 . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 Br5 119.1(3) . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 Br5 119.4(3) . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(4) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.3(4) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 C59 121.2(3) . . ?
C57 C58 C53 118.2(3) . . ?
C57 C58 C59 120.6(3) . . ?
C58 C59 H59A 108.6 . . ?
C58 C59 H59B 108.6 . . ?
C58 C59 P5 114.5(2) . . ?
H59A C59 H59B 107.6 . . ?
P5 C59 H59A 108.6 . . ?
P5 C59 H59B 108.6 . . ?
C61 C60 H60 109.7 . . ?
C61 C60 C62 114.5(3) . . ?
C62 C60 H60 109.7 . . ?
O33 C60 H60 109.7 . . ?
O33 C60 C61 106.2(3) . . ?
O33 C60 C62 107.0(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63 109.2 . . ?
C65 C63 H63 109.2 . . ?
C65 C63 C64 114.4(4) . . ?
O32 C63 H63 109.2 . . ?
O32 C63 C64 109.8(3) . . ?
O32 C63 C65 104.9(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 H66 119.4 . . ?
C71 C66 H66 119.4 . . ?
C71 C66 C67 121.2(3) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.7(3) . . ?
C68 C67 H67 120.6 . . ?
C67 C68 C69 121.2(3) . . ?
C67 C68 Br6 120.0(3) . . ?
C69 C68 Br6 118.8(3) . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.3(3) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(3) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 C70 119.0(3) . . ?
C66 C71 C72 120.8(3) . . ?
C70 C71 C72 120.2(3) . . ?
C71 C72 H72A 108.3 . . ?
C71 C72 H72B 108.3 . . ?
C71 C72 P6 116.0(2) . . ?
H72A C72 H72B 107.4 . . ?
P6 C72 H72A 108.3 . . ?
P6 C72 H72B 108.3 . . ?
C74 C73 H73 107.9 . . ?
C75 C73 H73 107.9 . . ?
C75 C73 C74 114.2(4) . . ?
O35 C73 H73 107.9 . . ?
O35 C73 C74 106.4(3) . . ?
O35 C73 C75 112.4(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O7 N1 Nd1 56.88(16) . . ?
O8 N1 Nd1 58.90(15) . . ?
O8 N1 O7 115.5(3) . . ?
O9 N1 Nd1 175.3(2) . . ?
O9 N1 O7 122.1(3) . . ?
O9 N1 O8 122.3(3) . . ?
O4 N2 Nd1 59.60(16) . . ?
O4 N2 O5 115.7(3) . . ?
O5 N2 Nd1 56.23(16) . . ?
O6 N2 Nd1 175.9(3) . . ?
O6 N2 O4 122.9(3) . . ?
O6 N2 O5 121.4(3) . . ?
O1 N3 Nd1 59.23(16) . . ?
O2 N3 Nd1 56.71(16) . . ?
O2 N3 O1 115.8(3) . . ?
O3 N3 Nd1 174.4(2) . . ?
O3 N3 O1 122.6(3) . . ?
O3 N3 O2 121.6(3) . . ?
O25 N4 Nd2 58.35(17) . . ?
O25 N4 O26 116.5(3) . . ?
O26 N4 Nd2 58.13(16) . . ?
O27 N4 Nd2 179.6(3) . . ?
O27 N4 O25 122.1(4) . . ?
O27 N4 O26 121.4(3) . . ?
O19 N5 Nd2 58.66(17) . . ?
O19 N5 O20 116.7(3) . . ?
O20 N5 Nd2 58.11(17) . . ?
O21 N5 Nd2 178.6(3) . . ?
O21 N5 O19 121.4(3) . . ?
O21 N5 O20 121.9(3) . . ?
O22 N6 Nd2 58.83(16) . . ?
O22 N6 O23 116.0(3) . . ?
O23 N6 Nd2 57.13(17) . . ?
O24 N6 Nd2 178.6(3) . . ?
O24 N6 O22 122.4(3) . . ?
O24 N6 O23 121.6(3) . . ?
N1 Nd1 N3 175.09(8) . . ?
N2 Nd1 N1 81.86(8) . . ?
N2 Nd1 N3 94.57(8) . . ?
O1 Nd1 N1 158.64(8) . . ?
O1 Nd1 N2 119.49(8) . . ?
O1 Nd1 N3 25.12(8) . . ?
O2 Nd1 N1 151.20(8) . . ?
O2 Nd1 N2 69.64(8) . . ?
O2 Nd1 N3 24.94(8) . . ?
O2 Nd1 O1 50.02(8) . . ?
O2 Nd1 O4 69.75(8) . . ?
O2 Nd1 O8 144.38(8) . . ?
O4 Nd1 N1 86.32(8) . . ?
O4 Nd1 N2 25.24(8) . . ?
O4 Nd1 N3 91.87(8) . . ?
O4 Nd1 O1 112.93(8) . . ?
O5 Nd1 N1 77.22(8) . . ?
O5 Nd1 N2 25.32(8) . . ?
O5 Nd1 N3 98.11(9) . . ?
O5 Nd1 O1 121.77(9) . . ?
O5 Nd1 O2 75.21(8) . . ?
O5 Nd1 O4 50.52(8) . . ?
O5 Nd1 O7 85.60(9) . . ?
O5 Nd1 O8 73.52(9) . . ?
O7 Nd1 N1 25.08(8) . . ?
O7 Nd1 N2 79.27(9) . . ?
O7 Nd1 N3 157.45(8) . . ?
O7 Nd1 O1 149.92(9) . . ?
O7 Nd1 O2 142.62(8) . . ?
O7 Nd1 O4 73.26(9) . . ?
O7 Nd1 O8 50.15(8) . . ?
O8 Nd1 N1 25.14(8) . . ?
O8 Nd1 N2 88.36(8) . . ?
O8 Nd1 N3 152.11(8) . . ?
O8 Nd1 O1 143.70(8) . . ?
O8 Nd1 O4 101.94(8) . . ?
O10 Nd1 N1 100.23(8) . . ?
O10 Nd1 N2 100.25(9) . . ?
O10 Nd1 N3 83.69(8) . . ?
O10 Nd1 O1 77.27(9) . . ?
O10 Nd1 O2 89.13(9) . . ?
O10 Nd1 O4 75.01(8) . . ?
O10 Nd1 O5 125.51(8) . . ?
O10 Nd1 O7 76.22(8) . . ?
O10 Nd1 O8 123.12(8) . . ?
O10 Nd1 O13 84.41(8) . . ?
O10 Nd1 O16 152.15(8) . . ?
O13 Nd1 N1 80.79(8) . . ?
O13 Nd1 N2 162.58(8) . . ?
O13 Nd1 N3 102.65(8) . . ?
O13 Nd1 O1 77.86(8) . . ?
O13 Nd1 O2 127.51(8) . . ?
O13 Nd1 O4 153.35(9) . . ?
O13 Nd1 O5 145.39(8) . . ?
O13 Nd1 O7 85.65(9) . . ?
O13 Nd1 O8 75.20(8) . . ?
O13 Nd1 O16 81.00(8) . . ?
O16 Nd1 N1 100.67(8) . . ?
O16 Nd1 N2 100.75(8) . . ?
O16 Nd1 N3 76.60(8) . . ?
O16 Nd1 O1 76.55(8) . . ?
O16 Nd1 O2 81.27(8) . . ?
O16 Nd1 O4 124.53(8) . . ?
O16 Nd1 O5 77.25(8) . . ?
O16 Nd1 O7 125.74(8) . . ?
O16 Nd1 O8 75.60(8) . . ?
N4 Nd2 N6 174.11(9) . . ?
N5 Nd2 N4 104.39(9) . . ?
N5 Nd2 N6 81.39(9) . . ?
O19 Nd2 N4 96.30(11) . . ?
O19 Nd2 N5 24.93(9) . . ?
O19 Nd2 N6 88.52(10) . . ?
O19 Nd2 O22 102.73(10) . . ?
O20 Nd2 N4 108.61(9) . . ?
O20 Nd2 N5 25.00(8) . . ?
O20 Nd2 N6 77.10(9) . . ?
O20 Nd2 O19 49.91(8) . . ?
O20 Nd2 O22 72.49(9) . . ?
O20 Nd2 O25 132.11(8) . . ?
O22 Nd2 N4 154.33(9) . . ?
O22 Nd2 N5 86.89(9) . . ?
O22 Nd2 N6 25.00(9) . . ?
O23 Nd2 N4 154.40(9) . . ?
O23 Nd2 N5 77.40(10) . . ?
O23 Nd2 N6 25.00(9) . . ?
O23 Nd2 O19 74.45(12) . . ?
O23 Nd2 O20 83.98(10) . . ?
O23 Nd2 O22 50.00(9) . . ?
O23 Nd2 O25 142.17(10) . . ?
O23 Nd2 O26 147.32(9) . . ?
O25 Nd2 N4 25.03(9) . . ?
O25 Nd2 N5 129.15(9) . . ?
O25 Nd2 N6 149.08(8) . . ?
O25 Nd2 O19 117.19(10) . . ?
O25 Nd2 O22 139.98(8) . . ?
O26 Nd2 N4 25.32(9) . . ?
O26 Nd2 N5 79.27(9) . . ?
O26 Nd2 N6 160.55(9) . . ?
O26 Nd2 O19 74.71(11) . . ?
O26 Nd2 O20 84.47(9) . . ?
O26 Nd2 O22 150.13(8) . . ?
O26 Nd2 O25 50.35(8) . . ?
O28 Nd2 N4 76.51(8) . . ?
O28 Nd2 N5 99.86(8) . . ?
O28 Nd2 N6 103.85(9) . . ?
O28 Nd2 O19 121.47(9) . . ?
O28 Nd2 O20 77.12(8) . . ?
O28 Nd2 O22 78.89(8) . . ?
O28 Nd2 O23 128.81(9) . . ?
O28 Nd2 O25 78.17(8) . . ?
O28 Nd2 O26 77.61(8) . . ?
O31 Nd2 N4 96.52(9) . . ?
O31 Nd2 N5 158.78(9) . . ?
O31 Nd2 N6 77.64(8) . . ?
O31 Nd2 O19 149.56(10) . . ?
O31 Nd2 O20 146.77(9) . . ?
O31 Nd2 O22 75.47(9) . . ?
O31 Nd2 O23 82.19(10) . . ?
O31 Nd2 O25 71.55(8) . . ?
O31 Nd2 O26 121.78(9) . . ?
O31 Nd2 O28 88.39(8) . . ?
O34 Nd2 N4 78.20(9) . . ?
O34 Nd2 N5 94.23(9) . . ?
O34 Nd2 N6 100.46(9) . . ?
O34 Nd2 O19 69.41(9) . . ?
O34 Nd2 O20 119.21(8) . . ?
O34 Nd2 O22 124.60(9) . . ?
O34 Nd2 O23 76.20(9) . . ?
O34 Nd2 O25 75.45(9) . . ?
O34 Nd2 O26 83.06(9) . . ?
O34 Nd2 O28 153.41(8) . . ?
O34 Nd2 O31 86.42(9) . . ?
N3 O1 Nd1 95.64(18) . . ?
N3 O2 Nd1 98.35(19) . . ?
N2 O4 Nd1 95.16(18) . . ?
N2 O5 Nd1 98.5(2) . . ?
N1 O7 Nd1 98.04(19) . . ?
N1 O8 Nd1 95.97(18) . . ?
P1 O10 Nd1 161.58(16) . . ?
C11 O12 P1 118.9(2) . . ?
P2 O13 Nd1 148.99(15) . . ?
C21 O14 P2 121.9(2) . . ?
C24 O15 P2 121.4(2) . . ?
P3 O16 Nd1 145.06(14) . . ?
C37 O17 P3 126.2(2) . . ?
C34 O18 P3 125.8(2) . . ?
N5 O19 Nd2 96.4(2) . . ?
N5 O20 Nd2 96.89(19) . . ?
N6 O22 Nd2 96.2(2) . . ?
N6 O23 Nd2 97.9(2) . . ?
N4 O25 Nd2 96.6(2) . . ?
N4 O26 Nd2 96.55(19) . . ?
P4 O28 Nd2 153.70(15) . . ?
C50 O29 P4 124.7(2) . . ?
C47 O30 P4 124.1(2) . . ?
P5 O31 Nd2 156.74(16) . . ?
C63 O32 P5 124.1(2) . . ?
C60 O33 P5 123.2(2) . . ?
P6 O34 Nd2 148.02(16) . . ?
C73 O35 P6 125.9(3) . . ?
O10 P1 C7 112.74(17) . . ?
O10 P1 O12 112.72(15) . . ?
O10 P1 O11 110.7(5) . . ?
O10 P1 O11A 116.5(6) . . ?
O12 P1 C7 103.41(16) . . ?
O11 P1 C7 113.2(5) . . ?
O11 P1 O12 103.5(4) . . ?
O11A P1 C7 103.3(7) . . ?
O11A P1 O12 106.9(6) . . ?
C8 O11 P1 122.1(8) . . ?
O11 C8 H8 108.0 . . ?
O11 C8 C9 115.9(8) . . ?
O11 C8 C10 103.2(8) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 113.4(8) . . ?
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 . . ?
C8A O11A P1 136.1(13) . . ?
O11A C8A H8A 105.1 . . ?
O11A C8A C9A 116.3(15) . . ?
O11A C8A C10A 108.9(13) . . ?
C9A C8A H8A 105.1 . . ?
C9A C8A C10A 114.9(13) . . ?
C10A C8A H8A 105.1 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O13 P2 C20 112.73(15) . . ?
O13 P2 O14 111.43(14) . . ?
O13 P2 O15 114.65(14) . . ?
O14 P2 C20 108.96(15) . . ?
O15 P2 C20 103.40(15) . . ?
O15 P2 O14 105.07(14) . . ?
O16 P3 C33 111.58(15) . . ?
O16 P3 O17 114.17(15) . . ?
O16 P3 O18 113.15(13) . . ?
O17 P3 C33 104.24(16) . . ?
O17 P3 O18 104.82(13) . . ?
O18 P3 C33 108.24(16) . . ?
O28 P4 C46 114.08(16) . . ?
O28 P4 O29 115.55(14) . . ?
O28 P4 O30 111.56(13) . . ?
O29 P4 C46 99.71(15) . . ?
O29 P4 O30 106.75(14) . . ?
O30 P4 C46 108.28(16) . . ?
O31 P5 C59 112.61(16) . . ?
O31 P5 O32 111.60(14) . . ?
O31 P5 O33 115.00(14) . . ?
O32 P5 C59 110.02(15) . . ?
O32 P5 O33 103.79(13) . . ?
O33 P5 C59 103.17(15) . . ?
O34 P6 C72 110.86(16) . . ?
O34 P6 O35 113.24(16) . . ?
O34 P6 O36 114.3(3) . . ?
O34 P6 O36A 110.7(6) . . ?
O35 P6 C72 103.25(16) . . ?
O36 P6 C72 109.5(4) . . ?
O36 P6 O35 105.0(2) . . ?
O36A P6 C72 104.1(7) . . ?
O36A P6 O35 114.0(7) . . ?
C76 O36 P6 125.7(7) . . ?
O36 C76 H76 108.4 . . ?
O36 C76 C77 103.8(6) . . ?
O36 C76 C78 115.1(9) . . ?
C77 C76 H76 108.4 . . ?
C78 C76 H76 108.4 . . ?
C78 C76 C77 112.5(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76A O36A P6 134.2(12) . . ?
O36A C76A H76A 106.1 . . ?
O36A C76A C77A 116.9(12) . . ?
O36A C76A C78A 107.5(10) . . ?
C77A C76A H76A 106.1 . . ?
C77A C76A C78A 113.4(9) . . ?
C78A C76A H76A 106.1 . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76A C78A H78D 109.5 . . ?
C76A C78A H78E 109.5 . . ?
C76A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3070
_database_code_depnum_ccdc_archive 'CCDC 2021062'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H50 Br3 Cl3 Dy F12 O10 P3'
_chemical_formula_weight         1508.28

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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4866(11)
_cell_length_b                   14.6216(17)
_cell_length_c                   16.3342(12)
_cell_angle_alpha                110.663(7)
_cell_angle_beta                 110.117(6)
_cell_angle_gamma                91.210(8)
_cell_volume                     2792.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24206
_cell_measurement_theta_min      1.44
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             1478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.802
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_T_max  0.9122
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo HF'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            19255
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10468
_reflns_number_gt                7266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 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 1.77, Darmstadt 2016
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+30.1447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10468
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.8598(7) 0.7325(7) 0.5817(6) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.814048 0.693589 0.598010 0.053 Uiso 1 1 calc R U . . .
H1B H 0.895840 0.685639 0.545551 0.053 Uiso 1 1 calc R U . . .
F1 F 1.0736(4) 0.7922(5) 0.6037(4) 0.0562(16) Uani 1 1 d . . . . .
Br1 Br 1.20726(9) 1.01343(9) 0.95896(8) 0.0608(3) Uani 1 1 d . . . . .
O1 O 0.6870(4) 0.7132(5) 0.4285(4) 0.0375(15) Uani 1 1 d . . . . .
P1 P 0.77646(18) 0.78727(19) 0.50778(16) 0.0356(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5971(2) 0.6277(2) 0.18891(17) 0.0577(7) Uani 1 1 d . . . . .
Dy1 Dy 0.52668(3) 0.62961(3) 0.31809(3) 0.03188(12) Uani 1 1 d . . . . .
C2 C 0.9443(7) 0.8046(7) 0.6722(6) 0.036(2) Uani 1 1 d . . . . .
F2 F 1.2226(4) 0.9124(5) 0.7667(4) 0.0627(17) Uani 1 1 d . . . . .
Br2 Br 0.59193(10) -0.11866(9) 0.22846(9) 0.0651(3) Uani 1 1 d . . . . .
O2 O 0.8465(5) 0.8417(5) 0.4754(4) 0.0414(15) Uani 1 1 d . . . . .
P2 P 0.59275(18) 0.37820(19) 0.28268(16) 0.0354(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4349(2) 0.78322(19) 0.3373(2) 0.0573(7) Uani 1 1 d . . . . .
C3 C 1.0457(7) 0.8304(7) 0.6796(6) 0.040(2) Uani 1 1 d . . . . .
F3 F 0.9710(5) 0.9483(5) 0.9108(4) 0.0604(17) Uani 1 1 d . . . . .
Br3 Br -0.21410(9) 0.13481(10) -0.12872(8) 0.0657(4) Uani 1 1 d . . . . .
O3 O 0.7435(5) 0.8701(5) 0.5784(4) 0.0381(15) Uani 1 1 d . . . . .
P3 P 0.25684(17) 0.47871(18) 0.16130(16) 0.0328(5) Uani 1 1 d . . . . .
Cl3 Cl 0.67186(17) 0.56027(19) 0.59217(15) 0.0413(5) Uani 1 1 d . . . . .
C4 C 1.1241(7) 0.8931(8) 0.7634(7) 0.043(2) Uani 1 1 d . . . . .
F4 F 0.8242(4) 0.8237(5) 0.7505(4) 0.0511(15) Uani 1 1 d . . . . .
O4 O 0.5862(5) 0.4840(4) 0.3090(4) 0.0411(15) Uani 1 1 d . . . . .
C5 C 1.1010(7) 0.9326(7) 0.8416(7) 0.042(2) Uani 1 1 d . . . . .
F5 F 0.7138(4) 0.2514(4) 0.4509(4) 0.0520(15) Uani 1 1 d . . . . .
O5 O 0.7104(4) 0.3595(5) 0.2980(4) 0.0361(14) Uani 1 1 d . . . . .
C6 C 0.9981(8) 0.9102(8) 0.8356(7) 0.047(2) Uani 1 1 d . . . . .
F6 F 0.7359(5) 0.0612(5) 0.3998(4) 0.0600(17) Uani 1 1 d . . . . .
O6 O 0.5252(5) 0.3111(5) 0.1788(4) 0.0395(15) Uani 1 1 d . . . . .
C7 C 0.9219(7) 0.8471(7) 0.7520(6) 0.038(2) Uani 1 1 d . . . . .
F7 F 0.4151(5) -0.0201(5) 0.1343(4) 0.0627(17) Uani 1 1 d . . . . .
O7 O 0.3666(4) 0.5324(4) 0.2256(4) 0.0338(14) Uani 1 1 d . . . . .
C8 C 0.8488(8) 0.8037(8) 0.3787(7) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.773920 0.787431 0.331062 0.052 Uiso 1 1 calc R U . . .
F8 F 0.3890(4) 0.1684(4) 0.1893(4) 0.0513(14) Uani 1 1 d . . . . .
O8 O 0.2282(4) 0.4637(5) 0.0565(4) 0.0358(14) Uani 1 1 d . . . . .
C9 C 0.9086(10) 0.8881(9) 0.3737(9) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.904402 0.871323 0.308826 0.101 Uiso 1 1 calc R U . . .
H9B H 0.983754 0.900161 0.416052 0.101 Uiso 1 1 calc R U . . .
H9C H 0.876808 0.947780 0.392935 0.101 Uiso 1 1 calc R U . . .
F9 F 0.0592(4) 0.3429(4) 0.2041(3) 0.0450(13) Uani 1 1 d . . . . .
O9 O 0.1678(4) 0.5301(5) 0.1897(4) 0.0352(14) Uani 1 1 d . . . . .
C10 C 0.9002(10) 0.7133(9) 0.3618(9) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.907342 0.693418 0.300433 0.098 Uiso 1 1 calc R U . . .
H10B H 0.855849 0.659528 0.362094 0.098 Uiso 1 1 calc R U . . .
H10C H 0.971174 0.727413 0.411737 0.098 Uiso 1 1 calc R U . . .
F10 F -0.1360(4) 0.2501(5) 0.0830(4) 0.0516(14) Uani 1 1 d . . . . .
O10 O 0.4951(6) 0.6084(5) 0.4424(5) 0.0395(16) Uani 1 1 d . . . . .
H1O H 0.441(9) 0.575(8) 0.438(7) 0.05(3) Uiso 1 1 d . . . . .
H2O H 0.549(7) 0.613(6) 0.486(6) 0.02(2) Uiso 1 1 d . . . . .
F11 F -0.0066(5) 0.1474(4) -0.1640(4) 0.0525(15) Uani 1 1 d . . . . .
C11 C 0.6765(7) 0.9415(7) 0.5529(6) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.642039 0.918475 0.482664 0.047 Uiso 1 1 calc R U . . .
F12 F 0.1868(4) 0.2438(4) -0.0430(4) 0.0448(13) Uani 1 1 d . . . . .
C12 C 0.7469(9) 1.0389(7) 0.5921(7) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.799989 1.032863 0.562671 0.075 Uiso 1 1 calc R U . . .
H12B H 0.783701 1.059316 0.660517 0.075 Uiso 1 1 calc R U . . .
H12C H 0.703462 1.088659 0.578962 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5444(7) 0.3243(7) 0.3469(6) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.586065 0.359757 0.415256 0.049 Uiso 1 1 calc R U . . .
H14B H 0.468672 0.332413 0.334943 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5920(7) 0.9420(8) 0.5940(7) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.547658 0.992168 0.583832 0.071 Uiso 1 1 calc R U . . .
H13B H 0.626493 0.957428 0.661879 0.071 Uiso 1 1 calc R U . . .
H13C H 0.547001 0.876644 0.563041 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5525(7) 0.2182(7) 0.3203(6) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.6385(8) 0.1845(8) 0.3724(6) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.6497(8) 0.0874(8) 0.3469(7) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.5780(8) 0.0146(8) 0.2671(7) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.4903(8) 0.0461(8) 0.2148(7) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.4786(7) 0.1439(8) 0.2419(7) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.8024(7) 0.4388(7) 0.3504(6) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.779121 0.502209 0.346947 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8813(8) 0.4119(9) 0.3026(8) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.846673 0.401911 0.235972 0.087 Uiso 1 1 calc R U . . .
H22B H 0.905952 0.350750 0.307440 0.087 Uiso 1 1 calc R U . . .
H22C H 0.942596 0.465580 0.333432 0.087 Uiso 1 1 calc R U . . .
C23 C 0.8456(8) 0.4492(8) 0.4524(7) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.790062 0.465743 0.478703 0.081 Uiso 1 1 calc R U . . .
H23B H 0.907912 0.502002 0.488572 0.081 Uiso 1 1 calc R U . . .
H23C H 0.866843 0.386600 0.455975 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2394(7) 0.3541(7) 0.1527(6) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.293624 0.319694 0.131151 0.043 Uiso 1 1 calc R U . . .
H27B H 0.251604 0.354283 0.216097 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5868(9) 0.2146(9) 0.0600(8) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.526695 0.161082 0.035867 0.096 Uiso 1 1 calc R U . . .
H26B H 0.646615 0.205833 0.110141 0.096 Uiso 1 1 calc R U . . .
H26C H 0.609475 0.212902 0.008663 0.096 Uiso 1 1 calc R U . . .
C25 C 0.4595(8) 0.3320(9) 0.0324(7) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.477903 0.339284 -0.018293 0.086 Uiso 1 1 calc R U . . .
H25B H 0.437855 0.393280 0.065711 0.086 Uiso 1 1 calc R U . . .
H25C H 0.400343 0.276882 0.005321 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5529(8) 0.3119(7) 0.0988(6) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.614378 0.366204 0.122945 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1285(7) 0.2973(7) 0.0850(6) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.0451(7) 0.2958(7) 0.1131(6) 0.040(2) Uani 1 1 d . . . . .
C30 C -0.0567(7) 0.2476(7) 0.0513(6) 0.040(2) Uani 1 1 d . . . . .
C31 C -0.0763(7) 0.1971(7) -0.0437(7) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.0073(8) 0.1968(7) -0.0733(6) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.1087(7) 0.2466(7) -0.0093(6) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.2072(7) 0.5419(8) 0.0191(7) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.180859 0.595319 0.060584 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3050(10) 0.5836(13) 0.0180(12) 0.106(6) Uani 1 1 d . . . . .
H35A H 0.325932 0.534202 -0.029097 0.159 Uiso 1 1 calc R U . . .
H35B H 0.361973 0.602809 0.080507 0.159 Uiso 1 1 calc R U . . .
H35C H 0.293139 0.642104 0.001970 0.159 Uiso 1 1 calc R U . . .
C37 C 0.1826(7) 0.6126(7) 0.2804(6) 0.039(2) Uani 1 1 d . . . . .
H37 H 0.259882 0.629610 0.322856 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1206(13) 0.4953(11) -0.0764(9) 0.103(6) Uani 1 1 d . . . . .
H36A H 0.098932 0.546050 -0.102184 0.154 Uiso 1 1 calc R U . . .
H36B H 0.058981 0.464220 -0.071328 0.154 Uiso 1 1 calc R U . . .
H36C H 0.146917 0.444834 -0.118269 0.154 Uiso 1 1 calc R U . . .
C39 C 0.1186(7) 0.5767(8) 0.3245(6) 0.041(2) Uani 1 1 d . . . . .
H39A H 0.043615 0.556169 0.280959 0.062 Uiso 1 1 calc R U . . .
H39B H 0.123602 0.630121 0.383271 0.062 Uiso 1 1 calc R U . . .
H39C H 0.146465 0.520219 0.338248 0.062 Uiso 1 1 calc R U . . .
C38 C 0.1469(8) 0.6990(8) 0.2571(8) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.072798 0.680377 0.211480 0.081 Uiso 1 1 calc R U . . .
H38B H 0.193163 0.719703 0.229748 0.081 Uiso 1 1 calc R U . . .
H38C H 0.151092 0.753875 0.314695 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.512(12) . ?
C1 P1 1.775(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
F1 C3 1.354(11) . ?
Br1 C5 1.888(10) . ?
O1 P1 1.479(6) . ?
O1 Dy1 2.251(5) . ?
P1 O3 1.544(6) . ?
P1 O2 1.555(7) . ?
Cl1 Dy1 2.587(3) . ?
Dy1 O7 2.253(6) . ?
Dy1 O4 2.265(6) . ?
Dy1 O10 2.331(7) . ?
Dy1 Cl2 2.561(2) . ?
C2 C3 1.363(13) . ?
C2 C7 1.372(13) . ?
F2 C4 1.331(10) . ?
Br2 C18 1.861(11) . ?
O2 C8 1.490(11) . ?
P2 O4 1.465(6) . ?
P2 O6 1.548(6) . ?
P2 O5 1.564(6) . ?
P2 C14 1.783(9) . ?
C3 C4 1.382(13) . ?
F3 C6 1.336(11) . ?
Br3 C31 1.864(9) . ?
O3 C11 1.472(10) . ?
P3 O7 1.487(6) . ?
P3 O9 1.548(6) . ?
P3 O8 1.550(6) . ?
P3 C27 1.781(9) . ?
C4 C5 1.349(14) . ?
F4 C7 1.344(10) . ?
C5 C6 1.382(14) . ?
F5 C16 1.345(10) . ?
O5 C21 1.458(10) . ?
C6 C7 1.371(13) . ?
F6 C17 1.344(10) . ?
O6 C24 1.480(10) . ?
F7 C19 1.356(11) . ?
C8 C10 1.489(14) . ?
C8 C9 1.501(15) . ?
C8 H8 1.0000 . ?
F8 C20 1.359(10) . ?
O8 C34 1.466(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F9 C29 1.341(10) . ?
O9 C37 1.489(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F10 C30 1.336(10) . ?
O10 H1O 0.83(11) . ?
O10 H2O 0.81(9) . ?
F11 C32 1.341(10) . ?
C11 C12 1.491(13) . ?
C11 C13 1.507(13) . ?
C11 H11 1.0000 . ?
F12 C33 1.342(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.474(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C20 1.381(13) . ?
C15 C16 1.398(13) . ?
C16 C17 1.359(14) . ?
C17 C18 1.370(14) . ?
C18 C19 1.394(14) . ?
C19 C20 1.371(14) . ?
C21 C22 1.505(13) . ?
C21 C23 1.512(13) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 C28 1.521(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 C24 1.492(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C24 1.466(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24 1.0000 . ?
C28 C29 1.356(13) . ?
C28 C33 1.376(13) . ?
C29 C30 1.380(12) . ?
C30 C31 1.388(13) . ?
C31 C32 1.369(13) . ?
C32 C33 1.390(13) . ?
C34 C35 1.449(15) . ?
C34 C36 1.491(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.487(13) . ?
C37 C39 1.487(12) . ?
C37 H37 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 P1 115.1(7) . . ?
C2 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
P1 O1 Dy1 165.8(4) . . ?
O1 P1 O3 115.2(4) . . ?
O1 P1 O2 113.4(4) . . ?
O3 P1 O2 105.4(4) . . ?
O1 P1 C1 111.2(4) . . ?
O3 P1 C1 101.9(4) . . ?
O2 P1 C1 108.9(4) . . ?
O1 Dy1 O7 169.6(2) . . ?
O1 Dy1 O4 90.3(2) . . ?
O7 Dy1 O4 83.9(2) . . ?
O1 Dy1 O10 84.9(2) . . ?
O7 Dy1 O10 85.6(2) . . ?
O4 Dy1 O10 79.8(2) . . ?
O1 Dy1 Cl2 94.63(17) . . ?
O7 Dy1 Cl2 89.85(16) . . ?
O4 Dy1 Cl2 169.89(18) . . ?
O10 Dy1 Cl2 91.78(19) . . ?
O1 Dy1 Cl1 89.04(17) . . ?
O7 Dy1 Cl1 99.31(16) . . ?
O4 Dy1 Cl1 87.85(18) . . ?
O10 Dy1 Cl1 166.23(18) . . ?
Cl2 Dy1 Cl1 101.05(10) . . ?
C3 C2 C7 116.6(8) . . ?
C3 C2 C1 122.6(9) . . ?
C7 C2 C1 120.8(8) . . ?
C8 O2 P1 123.9(6) . . ?
O4 P2 O6 115.6(4) . . ?
O4 P2 O5 111.2(4) . . ?
O6 P2 O5 105.5(3) . . ?
O4 P2 C14 112.9(4) . . ?
O6 P2 C14 102.6(4) . . ?
O5 P2 C14 108.4(4) . . ?
F1 C3 C2 120.1(8) . . ?
F1 C3 C4 117.4(8) . . ?
C2 C3 C4 122.5(9) . . ?
C11 O3 P1 123.9(5) . . ?
O7 P3 O9 113.4(3) . . ?
O7 P3 O8 114.7(3) . . ?
O9 P3 O8 105.7(3) . . ?
O7 P3 C27 112.1(4) . . ?
O9 P3 C27 108.6(4) . . ?
O8 P3 C27 101.6(4) . . ?
F2 C4 C5 120.5(9) . . ?
F2 C4 C3 119.5(9) . . ?
C5 C4 C3 119.9(9) . . ?
P2 O4 Dy1 163.2(4) . . ?
C4 C5 C6 118.9(9) . . ?
C4 C5 Br1 121.4(7) . . ?
C6 C5 Br1 119.7(7) . . ?
C21 O5 P2 123.0(6) . . ?
F3 C6 C7 118.8(9) . . ?
F3 C6 C5 121.1(9) . . ?
C7 C6 C5 120.1(9) . . ?
C24 O6 P2 122.7(6) . . ?
F4 C7 C6 118.1(9) . . ?
F4 C7 C2 119.9(8) . . ?
C6 C7 C2 121.9(9) . . ?
P3 O7 Dy1 172.9(4) . . ?
C10 C8 O2 110.8(8) . . ?
C10 C8 C9 112.8(9) . . ?
O2 C8 C9 105.2(8) . . ?
C10 C8 H8 109.3 . . ?
O2 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C34 O8 P3 125.2(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 O9 P3 126.6(5) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Dy1 O10 H1O 125(7) . . ?
Dy1 O10 H2O 114(6) . . ?
H1O O10 H2O 116(9) . . ?
O3 C11 C12 107.9(8) . . ?
O3 C11 C13 105.2(7) . . ?
C12 C11 C13 114.1(8) . . ?
O3 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C13 C11 H11 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C14 P2 112.2(6) . . ?
C15 C14 H14A 109.2 . . ?
P2 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
P2 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C15 C16 114.1(9) . . ?
C20 C15 C14 123.8(8) . . ?
C16 C15 C14 122.0(8) . . ?
F5 C16 C17 118.7(8) . . ?
F5 C16 C15 118.4(9) . . ?
C17 C16 C15 122.9(9) . . ?
F6 C17 C16 119.3(9) . . ?
F6 C17 C18 118.2(9) . . ?
C16 C17 C18 122.5(9) . . ?
C17 C18 C19 115.7(10) . . ?
C17 C18 Br2 123.8(8) . . ?
C19 C18 Br2 120.5(8) . . ?
F7 C19 C20 118.3(9) . . ?
F7 C19 C18 120.3(10) . . ?
C20 C19 C18 121.4(9) . . ?
F8 C20 C19 118.1(9) . . ?
F8 C20 C15 118.7(9) . . ?
C19 C20 C15 123.2(9) . . ?
O5 C21 C22 106.9(8) . . ?
O5 C21 C23 108.5(8) . . ?
C22 C21 C23 113.8(8) . . ?
O5 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C27 P3 112.7(6) . . ?
C28 C27 H27A 109.1 . . ?
P3 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
P3 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C24 O6 107.8(8) . . ?
C25 C24 C26 115.2(9) . . ?
O6 C24 C26 106.5(8) . . ?
C25 C24 H24 109.1 . . ?
O6 C24 H24 109.1 . . ?
C26 C24 H24 109.1 . . ?
C29 C28 C33 117.2(8) . . ?
C29 C28 C27 122.4(8) . . ?
C33 C28 C27 120.3(8) . . ?
F9 C29 C28 120.2(8) . . ?
F9 C29 C30 117.1(8) . . ?
C28 C29 C30 122.7(9) . . ?
F10 C30 C29 120.0(8) . . ?
F10 C30 C31 120.3(8) . . ?
C29 C30 C31 119.8(9) . . ?
C32 C31 C30 118.4(9) . . ?
C32 C31 Br3 121.3(7) . . ?
C30 C31 Br3 120.3(7) . . ?
F11 C32 C31 120.8(9) . . ?
F11 C32 C33 118.7(9) . . ?
C31 C32 C33 120.4(9) . . ?
F12 C33 C28 121.1(8) . . ?
F12 C33 C32 117.4(8) . . ?
C28 C33 C32 121.5(9) . . ?
C35 C34 O8 109.8(8) . . ?
C35 C34 C36 113.6(11) . . ?
O8 C34 C36 106.3(8) . . ?
C35 C34 H34 109.0 . . ?
O8 C34 H34 109.0 . . ?
C36 C34 H34 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C37 C39 113.7(8) . . ?
C38 C37 O9 106.9(7) . . ?
C39 C37 O9 106.9(7) . . ?
C38 C37 H37 109.7 . . ?
C39 C37 H37 109.7 . . ?
O9 C37 H37 109.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.174

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0796
_database_code_depnum_ccdc_archive 'CCDC 2021060'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54 Br2 Cl3 Dy O7 P2, 2(C2 H6 O)'
_chemical_formula_sum            'C48 H66 Br2 Cl3 Dy O9 P2'
_chemical_formula_weight         1277.61
_chemical_melting_point          ?
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'
Dy Dy -9.8046 9.8477 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2192(4)
_cell_length_b                   13.3757(4)
_cell_length_c                   20.6992(7)
_cell_angle_alpha                101.357(3)
_cell_angle_beta                 98.671(3)
_cell_angle_gamma                111.903(2)
_cell_volume                     2738.39(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    57069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.53
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   0.200
_shelx_estimated_absorpt_T_min   0.150
_exptl_absorpt_coefficient_mu    11.311
_exptl_absorpt_correction_T_max  0.2375
_exptl_absorpt_correction_T_min  0.0380
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20943
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.152
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9981
_reflns_number_total             10129
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10129
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.038
_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)+(0.0942P)²+3.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-C47
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C43A \\sim C44A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C43, C44, C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O7, C43, C44} sigma for 1-2: 0.02, 1-3: 0.04
{O7, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7, C43, C44}
{O8, C45, C46} sigma for 1-2: 0.02, 1-3: 0.04
{O8, C45A, C46A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O8, C45, C46}
6. Others
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(H8B)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=1-FVAR(2)
 Sof(H8A)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C43(H43A,H43B), C43A(H43C,H43D), C45(H45A,H45B),
 C45A(H45C,H45D), C47(H47A,H47B)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C7(H7), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35)
7.d Tetrahedral OH refined with riding coordinates:
 O8(H8A), O8(H8B)
7.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F), C46(H46A,H46B,H46C),
 C46A(H46D,H46E,H46F), C48(H48A,H48B,H48C)
7.f Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.28888(2) 0.75481(2) 0.75603(2) 0.03400(9) Uani 1 1 d . . . . .
C1 C 0.2058(4) 0.8953(3) 0.6085(2) 0.0356(8) Uani 1 1 d . . . . .
H1A H 0.135356 0.830273 0.615939 0.043 Uiso 1 1 calc R . . . .
H1B H 0.221878 0.962171 0.645171 0.043 Uiso 1 1 calc R . . . .
Br1 Br -0.01641(5) 0.95863(4) 0.33178(2) 0.04396(12) Uani 1 1 d . . . . .
P1 P 0.35433(9) 0.87263(8) 0.61686(5) 0.0323(2) Uani 1 1 d . . . . .
O1 O 0.3775(3) 0.8318(2) 0.67736(14) 0.0350(6) Uani 1 1 d . . . . .
Cl1 Cl 0.19410(13) 0.90351(9) 0.78679(5) 0.0494(3) Uani 1 1 d . . . . .
P2 P 0.20216(9) 0.60734(8) 0.88644(5) 0.0303(2) Uani 1 1 d . . . . .
Br2 Br 0.29260(6) 0.16259(4) 1.00291(3) 0.05952(16) Uani 1 1 d . . . . .
C2 C 0.1544(4) 0.9117(3) 0.5412(2) 0.0325(7) Uani 1 1 d . . . . .
O2 O 0.3553(3) 0.7951(2) 0.54997(14) 0.0365(6) Uani 1 1 d . . . . .
Cl2 Cl 0.42322(10) 0.62924(8) 0.74467(5) 0.0409(2) Uani 1 1 d . . . . .
O3 O 0.4616(3) 0.9895(2) 0.62063(14) 0.0343(6) Uani 1 1 d . . . . .
Cl3 Cl 0.08158(9) 0.62274(8) 0.65885(5) 0.0372(2) Uani 1 1 d . . . . .
C3 C 0.0584(4) 0.8186(3) 0.4898(2) 0.0335(8) Uani 1 1 d . . . . .
O5 O 0.0838(3) 0.4884(2) 0.86027(14) 0.0349(6) Uani 1 1 d . . . . .
C5 C -0.0818(4) 0.6183(4) 0.4480(2) 0.0430(9) Uani 1 1 d . . . . .
H5 H -0.112163 0.545797 0.455060 0.052 Uiso 1 1 calc R . . . .
O4 O 0.2116(3) 0.6716(2) 0.83476(13) 0.0338(5) Uani 1 1 d . . . . .
C4 C 0.0073(4) 0.7077(3) 0.4988(2) 0.0386(8) Uani 1 1 d . . . . .
H4 H 0.036845 0.696980 0.541290 0.046 Uiso 1 1 calc R . . . .
C7 C -0.0862(4) 0.7355(4) 0.3738(2) 0.0395(9) Uani 1 1 d . . . . .
H7 H -0.119335 0.743374 0.331009 0.047 Uiso 1 1 calc R . . . .
O6 O 0.1771(3) 0.6635(2) 0.95338(13) 0.0328(5) Uani 1 1 d . . . . .
C6 C -0.1305(4) 0.6314(4) 0.3842(2) 0.0450(10) Uani 1 1 d . . . . .
H6 H -0.193594 0.568128 0.349026 0.054 Uiso 1 1 calc R . . . .
C9 C 0.0535(4) 0.9401(4) 0.4166(2) 0.0361(8) Uani 1 1 d . . . . .
C8 C 0.0082(4) 0.8326(3) 0.4253(2) 0.0356(8) Uani 1 1 d . . . . .
C10 C 0.1474(4) 1.0343(3) 0.4665(2) 0.0364(8) Uani 1 1 d . . . . .
C11 C 0.1926(4) 1.1446(4) 0.4580(2) 0.0404(9) Uani 1 1 d . . . . .
H11 H 0.157899 1.155459 0.416417 0.048 Uiso 1 1 calc R . . . .
C12 C 0.2840(4) 1.2343(4) 0.5081(3) 0.0440(10) Uani 1 1 d . . . . .
H12 H 0.312494 1.306977 0.501340 0.053 Uiso 1 1 calc R . . . .
C13 C 0.3372(4) 1.2204(4) 0.5702(2) 0.0436(9) Uani 1 1 d . . . . .
H13 H 0.401803 1.283790 0.604820 0.052 Uiso 1 1 calc R . . . .
C14 C 0.2968(4) 1.1172(3) 0.5811(2) 0.0374(8) Uani 1 1 d . . . . .
H14 H 0.333668 1.109887 0.623372 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3063(5) 0.6718(3) 0.5345(2) 0.0420(9) Uani 1 1 d . . . . .
H16 H 0.229773 0.641833 0.555053 0.050 Uiso 1 1 calc R . . . .
C15 C 0.2002(4) 1.0194(3) 0.5303(2) 0.0344(8) Uani 1 1 d . . . . .
C17 C 0.2601(5) 0.6283(4) 0.4586(3) 0.0520(11) Uani 1 1 d . . . . .
H17A H 0.197903 0.658348 0.441926 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.215783 0.546225 0.445677 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.336484 0.651760 0.438673 0.078 Uiso 1 1 calc GR . . . .
C18 C 0.4166(6) 0.6434(4) 0.5643(3) 0.0536(12) Uani 1 1 d . . . . .
H18A H 0.388408 0.562052 0.550055 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.437806 0.669450 0.614060 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.495261 0.680307 0.548315 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.6008(4) 1.0128(4) 0.6212(2) 0.0416(9) Uani 1 1 d . . . . .
H19 H 0.605090 0.950818 0.587030 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6528(5) 1.1196(4) 0.6008(3) 0.0507(11) Uani 1 1 d . . . . .
H20A H 0.745602 1.139734 0.599393 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.646690 1.179768 0.633930 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.600076 1.109121 0.555715 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.6724(5) 1.0219(6) 0.6905(4) 0.0740(18) Uani 1 1 d . . . . .
H21A H 0.628985 0.952093 0.702542 0.111 Uiso 1 1 calc GR . . . .
H21B H 0.670786 1.084498 0.723598 0.111 Uiso 1 1 calc GR . . . .
H21C H 0.764517 1.035056 0.690810 0.111 Uiso 1 1 calc GR . . . .
C22 C 0.3544(4) 0.5955(3) 0.9153(2) 0.0325(8) Uani 1 1 d . . . . .
H22A H 0.401275 0.598643 0.878384 0.039 Uiso 1 1 calc R . . . .
H22B H 0.411059 0.661510 0.954295 0.039 Uiso 1 1 calc R . . . .
C23 C 0.3407(4) 0.4909(3) 0.9368(2) 0.0333(8) Uani 1 1 d . . . . .
C24 C 0.3335(4) 0.4873(4) 1.0036(2) 0.0363(8) Uani 1 1 d . . . . .
C25 C 0.3403(4) 0.5815(4) 1.0540(2) 0.0397(9) Uani 1 1 d . . . . .
H25 H 0.349022 0.648358 1.041953 0.048 Uiso 1 1 calc R . . . .
C26 C 0.3344(4) 0.5768(4) 1.1187(2) 0.0460(10) Uani 1 1 d . . . . .
H26 H 0.338923 0.640257 1.150934 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3218(5) 0.4791(5) 1.1382(2) 0.0517(11) Uani 1 1 d . . . . .
H27 H 0.317886 0.477298 1.183541 0.062 Uiso 1 1 calc R . . . .
C28 C 0.3153(4) 0.3878(4) 1.0935(2) 0.0469(10) Uani 1 1 d . . . . .
H28 H 0.307481 0.322900 1.107785 0.056 Uiso 1 1 calc R . . . .
C29 C 0.3200(4) 0.3875(4) 1.0247(2) 0.0387(8) Uani 1 1 d . . . . .
C30 C 0.3122(4) 0.2953(4) 0.9760(2) 0.0412(9) Uani 1 1 d . . . . .
C31 C 0.3187(4) 0.2951(3) 0.9087(2) 0.0389(9) Uani 1 1 d . . . . .
C32 C 0.3118(4) 0.2007(4) 0.8594(2) 0.0445(10) Uani 1 1 d . . . . .
H32 H 0.299790 0.133293 0.871564 0.053 Uiso 1 1 calc R . . . .
C33 C 0.3219(5) 0.2056(4) 0.7957(2) 0.0475(10) Uani 1 1 d . . . . .
H33 H 0.317637 0.141889 0.763759 0.057 Uiso 1 1 calc R . . . .
C34 C 0.3390(4) 0.3051(4) 0.7761(2) 0.0425(9) Uani 1 1 d . . . . .
H34 H 0.346949 0.307856 0.731319 0.051 Uiso 1 1 calc R . . . .
C35 C 0.3441(4) 0.3961(3) 0.8210(2) 0.0377(8) Uani 1 1 d . . . . .
H35 H 0.355015 0.461831 0.806900 0.045 Uiso 1 1 calc R . . . .
C36 C 0.3333(4) 0.3960(3) 0.88933(19) 0.0336(8) Uani 1 1 d . . . . .
C37 C 0.0269(4) 0.4250(4) 0.7879(2) 0.0406(9) Uani 1 1 d . . . . .
H37 H 0.096569 0.446086 0.761978 0.049 Uiso 1 1 calc R . . . .
C38 C -0.0161(5) 0.3039(4) 0.7869(3) 0.0537(12) Uani 1 1 d . . . . .
H38A H -0.057355 0.256642 0.740026 0.081 Uiso 1 1 calc GR . . . .
H38B H -0.080291 0.284849 0.814710 0.081 Uiso 1 1 calc GR . . . .
H38C H 0.061177 0.291351 0.805322 0.081 Uiso 1 1 calc GR . . . .
C39 C -0.0847(4) 0.4527(5) 0.7603(3) 0.0516(11) Uani 1 1 d . . . . .
H39A H -0.119231 0.415261 0.711509 0.077 Uiso 1 1 calc GR . . . .
H39B H -0.052320 0.533988 0.767796 0.077 Uiso 1 1 calc GR . . . .
H39C H -0.155499 0.426977 0.783689 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.0530(4) 0.6781(4) 0.9570(2) 0.0416(9) Uani 1 1 d . . . . .
H40 H -0.023541 0.613654 0.923065 0.050 Uiso 1 1 calc R . . . .
C41 C 0.0372(4) 0.6755(4) 1.0273(2) 0.0463(10) Uani 1 1 d . . . . .
H41A H -0.046604 0.679739 1.031968 0.069 Uiso 1 1 calc GR . . . .
H41B H 0.111044 0.739516 1.060609 0.069 Uiso 1 1 calc GR . . . .
H41C H 0.036735 0.605634 1.035437 0.069 Uiso 1 1 calc GR . . . .
C42 C 0.0644(6) 0.7845(5) 0.9407(3) 0.0591(13) Uani 1 1 d . . . . .
H42A H 0.074770 0.780170 0.894211 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.141733 0.847399 0.972627 0.089 Uiso 1 1 calc GR . . . .
H42C H -0.015838 0.795998 0.944635 0.089 Uiso 1 1 calc GR . . . .
O7 O 0.4818(4) 0.8824(3) 0.83964(17) 0.0509(8) Uani 1 1 d D . . . .
C43 C 0.514(5) 0.983(2) 0.8937(16) 0.087(11) Uani 0.33(5) 1 d D U P A 1
H43A H 0.572959 0.985515 0.935028 0.104 Uiso 0.33(5) 1 calc R . P A 1
H43B H 0.431817 0.985103 0.905186 0.104 Uiso 0.33(5) 1 calc R . P A 1
C44 C 0.581(4) 1.080(2) 0.867(2) 0.088(9) Uani 0.33(5) 1 d D U P A 1
H44A H 0.665505 1.080980 0.860525 0.131 Uiso 0.33(5) 1 calc GR . P A 1
H44B H 0.595960 1.149571 0.900379 0.131 Uiso 0.33(5) 1 calc GR . P A 1
H44C H 0.524258 1.072320 0.824120 0.131 Uiso 0.33(5) 1 calc GR . P A 1
H7A H 0.560(6) 0.884(4) 0.836(3) 0.046(14) Uiso 1 1 d . . . . .
C43A C 0.487(2) 0.9605(13) 0.9007(6) 0.053(3) Uani 0.67(5) 1 d D U P A 2
H43C H 0.531620 0.946564 0.940871 0.064 Uiso 0.67(5) 1 calc R . P A 2
H43D H 0.395853 0.947217 0.904139 0.064 Uiso 0.67(5) 1 calc R . P A 2
C44A C 0.5593(13) 1.0785(9) 0.9012(18) 0.091(8) Uani 0.67(5) 1 d D U P A 2
H44D H 0.510623 1.094864 0.864245 0.136 Uiso 0.67(5) 1 calc GR . P A 2
H44E H 0.648020 1.090823 0.894818 0.136 Uiso 0.67(5) 1 calc GR . P A 2
H44F H 0.567110 1.128038 0.944833 0.136 Uiso 0.67(5) 1 calc GR . P A 2
O8 O 0.7280(4) 0.9022(4) 0.8410(2) 0.0712(11) Uani 1 1 d D . . . .
H8A H 0.731167 0.843913 0.818697 0.107 Uiso 0.555(15) 1 calc R . P B 1
H8B H 0.733320 0.845508 0.817949 0.107 Uiso 0.445(15) 1 calc R . P B 2
C45 C 0.8558(8) 0.9759(8) 0.8832(5) 0.054(3) Uani 0.555(15) 1 d D . P B 1
H45A H 0.896721 0.931813 0.903643 0.065 Uiso 0.555(15) 1 calc R . P B 1
H45B H 0.846399 1.029013 0.920710 0.065 Uiso 0.555(15) 1 calc R . P B 1
C46 C 0.9442(10) 1.0400(9) 0.8457(6) 0.059(3) Uani 0.555(15) 1 d D . P B 1
H46A H 0.974443 0.990871 0.817634 0.089 Uiso 0.555(15) 1 calc GR . P B 1
H46B H 1.020892 1.102822 0.878037 0.089 Uiso 0.555(15) 1 calc GR . P B 1
H46C H 0.895766 1.068926 0.816406 0.089 Uiso 0.555(15) 1 calc GR . P B 1
C45A C 0.8396(10) 1.0059(9) 0.8389(6) 0.052(3) Uani 0.445(15) 1 d D . P B 2
H45C H 0.850968 1.000015 0.792024 0.062 Uiso 0.445(15) 1 calc R . P B 2
H45D H 0.820941 1.072279 0.854063 0.062 Uiso 0.445(15) 1 calc R . P B 2
C46A C 0.9621(12) 1.0172(13) 0.8853(8) 0.067(4) Uani 0.445(15) 1 d D . P B 2
H46D H 0.985012 0.955168 0.867110 0.101 Uiso 0.445(15) 1 calc GR . P B 2
H46E H 0.946655 1.015166 0.930441 0.101 Uiso 0.445(15) 1 calc GR . P B 2
H46F H 1.035119 1.088561 0.888699 0.101 Uiso 0.445(15) 1 calc GR . P B 2
O9 O 0.7352(5) 0.7185(5) 0.7704(3) 0.0853(13) Uiso 1 1 d D . . . .
H9 H 0.657342 0.713866 0.761993 0.128 Uiso 1 1 calc GR . . . .
C48 C 0.7455(8) 0.6304(7) 0.6586(4) 0.089(2) Uiso 1 1 d . . . . .
H48A H 0.781392 0.644326 0.619298 0.134 Uiso 1 1 calc GR . . . .
H48B H 0.648430 0.596991 0.644576 0.134 Uiso 1 1 calc GR . . . .
H48C H 0.775420 0.578938 0.676529 0.134 Uiso 1 1 calc GR . . . .
C47 C 0.7916(8) 0.7351(7) 0.7107(4) 0.087(2) Uiso 1 1 d D . . . .
H47A H 0.765583 0.788456 0.691713 0.105 Uiso 1 1 calc R . . . .
H47B H 0.889539 0.767919 0.725488 0.105 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 O1 2.255(3) . ?
Dy1 Cl1 2.6030(10) . ?
Dy1 Cl2 2.6434(9) . ?
Dy1 Cl3 2.5885(10) . ?
Dy1 O4 2.251(3) . ?
Dy1 O7 2.354(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 P1 1.791(4) . ?
C1 C2 1.515(6) . ?
Br1 C9 1.913(4) . ?
P1 O1 1.487(3) . ?
P1 O2 1.562(3) . ?
P1 O3 1.555(3) . ?
P2 O5 1.567(3) . ?
P2 O4 1.490(3) . ?
P2 O6 1.558(3) . ?
P2 C22 1.798(4) . ?
Br2 C30 1.909(4) . ?
C2 C3 1.405(5) . ?
C2 C15 1.414(5) . ?
O2 C16 1.479(5) . ?
O3 C19 1.472(5) . ?
C3 C4 1.439(6) . ?
C3 C8 1.443(6) . ?
O5 C37 1.476(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.353(6) . ?
C5 C6 1.419(7) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.366(7) . ?
C7 C8 1.426(6) . ?
O6 C40 1.487(4) . ?
C6 H6 0.9500 . ?
C9 C8 1.394(6) . ?
C9 C10 1.391(6) . ?
C10 C11 1.427(6) . ?
C10 C15 1.447(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.431(6) . ?
C16 H16 1.0000 . ?
C16 C17 1.497(7) . ?
C16 C18 1.506(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.500(6) . ?
C19 C21 1.492(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(5) . ?
C23 C24 1.406(6) . ?
C23 C36 1.411(5) . ?
C24 C25 1.438(6) . ?
C24 C29 1.447(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.349(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.432(6) . ?
C29 C30 1.396(6) . ?
C30 C31 1.404(6) . ?
C31 C32 1.428(6) . ?
C31 C36 1.441(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.354(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.422(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.355(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.439(6) . ?
C37 H37 1.0000 . ?
C37 C38 1.501(7) . ?
C37 C39 1.499(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.499(6) . ?
C40 C42 1.491(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O7 C43 1.458(18) . ?
O7 H7A 0.88(6) . ?
O7 C43A 1.449(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.48(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.478(13) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
O8 H8A 0.8400 . ?
O8 H8B 0.8400 . ?
O8 C45 1.422(9) . ?
O8 C45A 1.496(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.478(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.490(14) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
O9 H9 0.8400 . ?
O9 C47 1.489(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.445(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

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 Dy1 Cl1 92.18(7) . . ?
O1 Dy1 Cl2 88.94(7) . . ?
O1 Dy1 Cl3 87.41(8) . . ?
O1 Dy1 O7 88.97(12) . . ?
Cl1 Dy1 Cl2 169.12(4) . . ?
Cl3 Dy1 Cl1 93.28(3) . . ?
Cl3 Dy1 Cl2 97.57(3) . . ?
O4 Dy1 O1 175.51(9) . . ?
O4 Dy1 Cl1 92.03(7) . . ?
O4 Dy1 Cl2 86.63(7) . . ?
O4 Dy1 Cl3 93.91(8) . . ?
O4 Dy1 O7 89.77(12) . . ?
O7 Dy1 Cl1 85.86(10) . . ?
O7 Dy1 Cl2 83.35(9) . . ?
O7 Dy1 Cl3 176.25(9) . . ?
H1A C1 H1B 107.4 . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C2 C1 P1 116.1(3) . . ?
O1 P1 C1 111.02(18) . . ?
O1 P1 O2 112.88(16) . . ?
O1 P1 O3 114.44(16) . . ?
O2 P1 C1 111.80(18) . . ?
O3 P1 C1 102.65(17) . . ?
O3 P1 O2 103.41(15) . . ?
P1 O1 Dy1 146.40(17) . . ?
O5 P2 C22 110.26(17) . . ?
O4 P2 O5 112.36(16) . . ?
O4 P2 O6 114.16(15) . . ?
O4 P2 C22 112.01(18) . . ?
O6 P2 O5 104.18(15) . . ?
O6 P2 C22 103.26(16) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C15 120.1(4) . . ?
C15 C2 C1 120.8(3) . . ?
C16 O2 P1 124.6(3) . . ?
C19 O3 P1 124.2(2) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 C8 120.0(4) . . ?
C4 C3 C8 117.8(4) . . ?
C37 O5 P2 124.1(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
P2 O4 Dy1 159.65(17) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C40 O6 P2 123.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C8 C9 Br1 118.4(3) . . ?
C10 C9 Br1 118.5(3) . . ?
C10 C9 C8 123.1(4) . . ?
C7 C8 C3 118.1(4) . . ?
C9 C8 C3 118.6(4) . . ?
C9 C8 C7 123.3(4) . . ?
C9 C10 C11 123.2(4) . . ?
C9 C10 C15 118.1(4) . . ?
C11 C10 C15 118.7(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
O2 C16 H16 109.5 . . ?
O2 C16 C17 105.9(4) . . ?
O2 C16 C18 108.8(4) . . ?
C17 C16 H16 109.5 . . ?
C17 C16 C18 113.5(4) . . ?
C18 C16 H16 109.5 . . ?
C2 C15 C10 120.2(4) . . ?
C2 C15 C14 122.5(4) . . ?
C14 C15 C10 117.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19 109.8 . . ?
O3 C19 C20 105.0(3) . . ?
O3 C19 C21 109.1(4) . . ?
C20 C19 H19 109.8 . . ?
C21 C19 H19 109.8 . . ?
C21 C19 C20 113.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 108.3 . . ?
P2 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 P2 115.9(3) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 C36 119.9(4) . . ?
C36 C23 C22 119.8(4) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 C29 120.8(4) . . ?
C25 C24 C29 116.9(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C24 119.1(4) . . ?
C30 C29 C24 117.4(4) . . ?
C30 C29 C28 123.5(4) . . ?
C29 C30 Br2 117.8(3) . . ?
C29 C30 C31 123.7(4) . . ?
C31 C30 Br2 118.5(3) . . ?
C30 C31 C32 123.3(4) . . ?
C30 C31 C36 117.7(4) . . ?
C32 C31 C36 119.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C23 C36 C31 120.5(4) . . ?
C23 C36 C35 122.2(4) . . ?
C35 C36 C31 117.2(4) . . ?
O5 C37 H37 109.8 . . ?
O5 C37 C38 105.2(4) . . ?
O5 C37 C39 108.7(3) . . ?
C38 C37 H37 109.8 . . ?
C39 C37 H37 109.8 . . ?
C39 C37 C38 113.5(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 . . ?
O6 C40 H40 109.3 . . ?
O6 C40 C41 105.5(3) . . ?
O6 C40 C42 109.1(4) . . ?
C41 C40 H40 109.3 . . ?
C42 C40 H40 109.3 . . ?
C42 C40 C41 114.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
Dy1 O7 H7A 120(4) . . ?
C43 O7 Dy1 134(2) . . ?
C43 O7 H7A 104(4) . . ?
C43A O7 Dy1 126.1(9) . . ?
C43A O7 H7A 113(4) . . ?
O7 C43 H43A 110.4 . . ?
O7 C43 H43B 110.4 . . ?
O7 C43 C44 107(2) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C43A H43C 109.1 . . ?
O7 C43A H43D 109.1 . . ?
O7 C43A C44A 112.3(10) . . ?
H43C C43A H43D 107.9 . . ?
C44A C43A H43C 109.1 . . ?
C44A C43A H43D 109.1 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45 O8 H8A 109.5 . . ?
C45A O8 H8B 109.5 . . ?
O8 C45 H45A 109.1 . . ?
O8 C45 H45B 109.1 . . ?
O8 C45 C46 112.5(8) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C45A H45C 110.2 . . ?
O8 C45A H45D 110.2 . . ?
H45C C45A H45D 108.5 . . ?
C46A C45A O8 107.7(9) . . ?
C46A C45A H45C 110.2 . . ?
C46A C45A H45D 110.2 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C47 O9 H9 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
O9 C47 H47A 109.4 . . ?
O9 C47 H47B 109.4 . . ?
C48 C47 O9 111.3(7) . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.427 0.670 0.291 44.4 2.6 ?
2 0.573 0.330 0.709 44.4 4.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2939
_database_code_depnum_ccdc_archive 'CCDC 2021056'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H120 Br6 Cl6 La2 O18 P6'
_chemical_formula_sum            'C78 H120 Br6 Cl6 La2 O18 P6'
_chemical_formula_weight         2501.53
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.0316(6)
_cell_length_b                   28.3123(14)
_cell_length_c                   14.2123(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.555(3)
_cell_angle_gamma                90
_cell_volume                     5050.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.44
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.2507
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.823
_diffrn_reflns_theta_min         1.438
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8482
_reflns_number_total             10707
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10707
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.106
_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)+(0.0383P)²+32.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
O9A \\sim C34 \\sim C35 \\sim C36 \\sim C34A \\sim C35A \\sim C36A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O9A, C34, C35, C36, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O9A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O9, C34, C35, C36}
5. Others
 Sof(O9A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O9)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C34A(H34A), C8(H8), C11(H11), C21(H21), C24(H24), C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C16(H16), C17(H17), C19(H19), C20(H20), C29(H29),
 C30(H30), C32(H32), C33(H33), C4(H4)
6.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O9 O 0.3529(10) 0.3247(4) 0.7206(9) 0.032(2) Uani 0.625(12) 1 d D . P A 1
C34 C 0.4369(11) 0.3449(4) 0.6990(10) 0.042(3) Uani 0.625(12) 1 d D U P A 1
H34 H 0.474321 0.370501 0.751163 0.050 Uiso 0.625(12) 1 calc R . P A 1
C35 C 0.5134(12) 0.3053(6) 0.7134(10) 0.074(5) Uani 0.625(12) 1 d D U P A 1
H35A H 0.475727 0.279509 0.665162 0.111 Uiso 0.625(12) 1 calc GR . P A 1
H35B H 0.543233 0.293888 0.786087 0.111 Uiso 0.625(12) 1 calc GR . P A 1
H35C H 0.571075 0.316772 0.698393 0.111 Uiso 0.625(12) 1 calc GR . P A 1
C36 C 0.3881(11) 0.3649(5) 0.5925(9) 0.057(3) Uani 0.625(12) 1 d D U P A 1
H36A H 0.339384 0.341757 0.543246 0.086 Uiso 0.625(12) 1 calc GR . P A 1
H36B H 0.443947 0.372842 0.571584 0.086 Uiso 0.625(12) 1 calc GR . P A 1
H36C H 0.348433 0.393566 0.591553 0.086 Uiso 0.625(12) 1 calc GR . P A 1
O9A O 0.3482(18) 0.3127(8) 0.7404(16) 0.035(4) Uani 0.375(12) 1 d D U P A 2
C34A C 0.3814(19) 0.3307(7) 0.6631(14) 0.049(5) Uani 0.375(12) 1 d D U P A 2
H34A H 0.344514 0.361232 0.633151 0.059 Uiso 0.375(12) 1 calc R . P A 2
C35A C 0.5003(19) 0.3384(8) 0.721(2) 0.064(6) Uani 0.375(12) 1 d D U P A 2
H35D H 0.527354 0.346503 0.669887 0.096 Uiso 0.375(12) 1 calc GR . P A 2
H35E H 0.534976 0.309440 0.758002 0.096 Uiso 0.375(12) 1 calc GR . P A 2
H35F H 0.515712 0.364247 0.771162 0.096 Uiso 0.375(12) 1 calc GR . P A 2
C36A C 0.352(2) 0.2948(8) 0.5784(14) 0.081(8) Uani 0.375(12) 1 d D U P A 2
H36D H 0.359023 0.308415 0.518643 0.121 Uiso 0.375(12) 1 calc GR . P A 2
H36E H 0.277461 0.285097 0.555673 0.121 Uiso 0.375(12) 1 calc GR . P A 2
H36F H 0.398397 0.267305 0.605037 0.121 Uiso 0.375(12) 1 calc GR . P A 2
La1 La 0.39328(2) 0.48030(2) 0.81841(2) 0.02504(9) Uani 1 1 d . . . . .
Cl1 Cl 0.23896(15) 0.46405(8) 0.61597(12) 0.0605(6) Uani 1 1 d . . . . .
Br1 Br 0.87723(8) 0.70485(4) 0.67467(8) 0.0808(3) Uani 1 1 d . . . . .
C1 C 0.5645(5) 0.5932(3) 0.7752(5) 0.0459(17) Uani 1 1 d . . . . .
H1A H 0.569380 0.605889 0.842076 0.055 Uiso 1 1 calc R . . . .
H1B H 0.594829 0.560894 0.789985 0.055 Uiso 1 1 calc R . . . .
P1 P 0.42792(14) 0.58811(6) 0.68636(12) 0.0372(4) Uani 1 1 d . . . . .
P2 P 0.17519(11) 0.52780(6) 0.87945(10) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.4264(3) 0.57565(16) 0.5803(3) 0.0388(10) Uani 1 1 d . . . . .
Cl2 Cl 0.56800(11) 0.46594(5) 0.78323(10) 0.0321(3) Uani 1 1 d . . . . .
Br2 Br -0.03046(7) 0.70248(3) 1.09907(7) 0.0611(2) Uani 1 1 d . . . . .
C2 C 0.6338(5) 0.6224(2) 0.7450(5) 0.0399(15) Uani 1 1 d . . . . .
Br3 Br 0.80763(6) 0.22849(3) 1.06518(7) 0.0576(2) Uani 1 1 d . . . . .
O3 O 0.3755(4) 0.63704(17) 0.6664(3) 0.0503(13) Uani 1 1 d . . . . .
P3 P 0.31774(12) 0.34780(6) 0.80180(12) 0.0335(3) Uani 1 1 d . . . . .
Cl3 Cl 0.49649(11) 0.55653(5) 0.96973(9) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.6674(6) 0.6661(2) 0.7868(5) 0.0444(16) Uani 1 1 d . . . . .
H3 H 0.641024 0.679229 0.832021 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7751(6) 0.6717(3) 0.7009(6) 0.0507(19) Uani 1 1 d . . . . .
O5 O 0.1174(3) 0.49775(15) 0.9290(3) 0.0294(8) Uani 1 1 d . . . . .
C6 C 0.7430(6) 0.6289(3) 0.6583(6) 0.0523(18) Uani 1 1 d . . . . .
H6 H 0.769727 0.615903 0.613174 0.063 Uiso 1 1 calc R . . . .
O6 O 0.0855(3) 0.54991(15) 0.7808(3) 0.0338(9) Uani 1 1 d . . . . .
C7 C 0.6725(6) 0.6040(3) 0.6796(6) 0.0499(18) Uani 1 1 d . . . . .
H7 H 0.649630 0.573715 0.649061 0.060 Uiso 1 1 calc R . . . .
O7 O 0.3534(3) 0.39684(15) 0.8157(3) 0.0333(9) Uani 1 1 d . . . . .
C8 C 0.3461(8) 0.6577(3) 0.7420(6) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.387853 0.642475 0.812049 0.072 Uiso 1 1 calc R . . . .
O8 O 0.1975(3) 0.34057(17) 0.7595(4) 0.0441(11) Uani 1 1 d . . . . .
C11 C 0.3314(5) 0.5575(2) 0.4933(4) 0.0320(12) Uani 1 1 d . . . . .
H11 H 0.278151 0.548830 0.519216 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2300(9) 0.6502(4) 0.7078(8) 0.082(3) Uani 1 1 d . . . . .
H10A H 0.189035 0.664129 0.637905 0.123 Uiso 1 1 calc GR . . . .
H10B H 0.209518 0.665361 0.758058 0.123 Uiso 1 1 calc GR . . . .
H10C H 0.215144 0.616301 0.704836 0.123 Uiso 1 1 calc GR . . . .
C9 C 0.3735(9) 0.7085(3) 0.7491(7) 0.070(3) Uani 1 1 d . . . . .
H9A H 0.447415 0.711985 0.760550 0.105 Uiso 1 1 calc GR . . . .
H9B H 0.365540 0.722759 0.808022 0.105 Uiso 1 1 calc GR . . . .
H9C H 0.325837 0.724341 0.683541 0.105 Uiso 1 1 calc GR . . . .
C12 C 0.2862(6) 0.5955(3) 0.4131(5) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.338208 0.604257 0.387699 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.269548 0.623090 0.444543 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.220938 0.584005 0.353995 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.3620(5) 0.5146(3) 0.4540(6) 0.0452(16) Uani 1 1 d . . . . .
H13A H 0.298840 0.501142 0.395771 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.392568 0.491390 0.510965 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.414855 0.522858 0.429357 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.2372(4) 0.5764(2) 0.9609(4) 0.0312(12) Uani 1 1 d . . . . .
H14A H 0.298007 0.564473 1.025281 0.037 Uiso 1 1 calc R . . . .
H14B H 0.266685 0.596902 0.923966 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1691(5) 0.6061(2) 0.9936(5) 0.0328(13) Uani 1 1 d . . . . .
C16 C 0.1913(5) 0.6095(3) 1.0975(5) 0.0422(15) Uani 1 1 d . . . . .
H16 H 0.248605 0.591667 1.148173 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1331(6) 0.6381(3) 1.1300(5) 0.0483(17) Uani 1 1 d . . . . .
H17 H 0.149745 0.640120 1.202406 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0508(5) 0.6635(2) 1.0569(6) 0.0415(15) Uani 1 1 d . . . . .
C19 C 0.0284(5) 0.6608(2) 0.9534(5) 0.0406(15) Uani 1 1 d . . . . .
H19 H -0.028351 0.678905 0.902826 0.049 Uiso 1 1 calc R . . . .
C20 C 0.0866(5) 0.6324(2) 0.9220(5) 0.0395(14) Uani 1 1 d . . . . .
H20 H 0.069912 0.630655 0.849556 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1784(4) 0.4659(2) 1.0162(4) 0.0307(12) Uani 1 1 d . . . . .
H21 H 0.254577 0.476158 1.051592 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1711(6) 0.4177(2) 0.9728(5) 0.0470(16) Uani 1 1 d . . . . .
H22A H 0.096069 0.408925 0.932578 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.206491 0.395296 1.030636 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.206072 0.417141 0.926599 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.1314(7) 0.4697(3) 1.0910(6) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.137600 0.502315 1.116072 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.169540 0.448590 1.150889 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.056082 0.460656 1.055406 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.0303(5) 0.5241(3) 0.6822(4) 0.0406(15) Uani 1 1 d . . . . .
H24 H 0.074075 0.496232 0.682065 0.049 Uiso 1 1 calc R . . . .
C25 C 0.0199(7) 0.5573(4) 0.5972(6) 0.084(4) Uani 1 1 d . . . . .
H25A H -0.021619 0.542350 0.528621 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.090930 0.565358 0.604732 0.126 Uiso 1 1 calc GR . . . .
H25C H -0.016329 0.586093 0.602117 0.126 Uiso 1 1 calc GR . . . .
C26 C -0.0722(5) 0.5078(3) 0.6740(5) 0.0483(17) Uani 1 1 d . . . . .
H26A H -0.115034 0.535041 0.674401 0.072 Uiso 1 1 calc GR . . . .
H26B H -0.060024 0.487191 0.733792 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.110265 0.490119 0.608290 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.3663(5) 0.3153(3) 0.9211(5) 0.0427(15) Uani 1 1 d . . . . .
H27A H 0.369097 0.336455 0.977679 0.051 Uiso 1 1 calc R . . . .
H27B H 0.315382 0.289600 0.912976 0.051 Uiso 1 1 calc R . . . .
C28 C 0.4738(5) 0.2943(2) 0.9539(4) 0.0366(14) Uani 1 1 d . . . . .
C29 C 0.5619(5) 0.3224(2) 0.9839(5) 0.0387(14) Uani 1 1 d . . . . .
H29 H 0.554793 0.355798 0.983652 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6613(5) 0.3024(2) 1.0146(5) 0.0406(15) Uani 1 1 d . . . . .
H30 H 0.721952 0.322110 1.033740 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6724(5) 0.2546(2) 1.0175(5) 0.0398(14) Uani 1 1 d . . . . .
C32 C 0.5844(6) 0.2262(2) 0.9848(5) 0.0462(16) Uani 1 1 d . . . . .
H32 H 0.591449 0.192874 0.983894 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4857(6) 0.2464(2) 0.9533(5) 0.0486(18) Uani 1 1 d . . . . .
H33 H 0.424605 0.226703 0.930770 0.058 Uiso 1 1 calc R . . . .
C37 C 0.1204(5) 0.3578(2) 0.6552(5) 0.0424(15) Uani 1 1 d . . . . .
H37 H 0.156852 0.379046 0.625265 0.051 Uiso 1 1 calc R . . . .
C38 C 0.0395(6) 0.3843(3) 0.6719(7) 0.061(2) Uani 1 1 d . . . . .
H38A H -0.013956 0.396632 0.604529 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.073435 0.410552 0.720262 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.004869 0.363295 0.702237 0.091 Uiso 1 1 calc GR . . . .
C39 C 0.0771(6) 0.3157(3) 0.5866(7) 0.067(2) Uani 1 1 d . . . . .
H39A H 0.026738 0.325847 0.515738 0.100 Uiso 1 1 calc GR . . . .
H39B H 0.040320 0.295295 0.615707 0.100 Uiso 1 1 calc GR . . . .
H39C H 0.135635 0.298104 0.583195 0.100 Uiso 1 1 calc GR . . . .
C4 C 0.7380(6) 0.6915(3) 0.7653(6) 0.0528(19) Uani 1 1 d . . . . .
H4 H 0.760492 0.722008 0.794397 0.063 Uiso 1 1 calc R . . . .
O4 O 0.2514(3) 0.49947(16) 0.8585(3) 0.0324(9) Uani 1 1 d . . . . .
O1 O 0.3746(3) 0.55434(15) 0.7244(3) 0.0349(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O9 C34 1.460(15) . ?
O9 P3 1.585(12) . ?
C34 C35 1.501(15) . ?
C34 C36 1.468(16) . ?
O9A C34A 1.464(16) . ?
O9A P3 1.51(2) . ?
C34A C35A 1.51(2) . ?
C34A C36A 1.48(2) . ?
La1 Cl1 2.7583(15) . ?
La1 Cl2 2.7425(14) . ?
La1 Cl3 2.8952(13) 3_667 ?
La1 Cl3 2.9317(14) . ?
La1 O7 2.425(4) . ?
La1 O4 2.366(4) . ?
La1 O1 2.436(4) . ?
Br1 C5 1.884(7) . ?
C1 P1 1.768(6) . ?
C1 C2 1.479(9) . ?
P1 O2 1.539(4) . ?
P1 O3 1.534(5) . ?
P1 O1 1.459(5) . ?
P2 O5 1.545(4) . ?
P2 O6 1.537(4) . ?
P2 C14 1.757(6) . ?
P2 O4 1.470(4) . ?
O2 C11 1.447(7) . ?
Br2 C18 1.867(7) . ?
C2 C3 1.361(9) . ?
C2 C7 1.372(11) . ?
Br3 C31 1.860(7) . ?
O3 C8 1.437(9) . ?
P3 O7 1.459(4) . ?
P3 O8 1.531(5) . ?
P3 C27 1.775(6) . ?
C3 C4 1.364(10) . ?
C5 C6 1.340(11) . ?
C5 C4 1.360(12) . ?
O5 C21 1.460(6) . ?
C6 C7 1.354(11) . ?
O6 C24 1.460(7) . ?
C8 C10 1.492(14) . ?
C8 C9 1.480(11) . ?
O8 C37 1.474(7) . ?
C11 C12 1.487(8) . ?
C11 C13 1.479(9) . ?
C14 C15 1.494(8) . ?
C15 C16 1.369(9) . ?
C15 C20 1.370(8) . ?
C16 C17 1.369(9) . ?
C17 C18 1.364(9) . ?
C18 C19 1.362(9) . ?
C19 C20 1.356(9) . ?
C21 C22 1.481(9) . ?
C21 C23 1.484(8) . ?
C24 C25 1.486(10) . ?
C24 C26 1.465(9) . ?
C27 C28 1.489(9) . ?
C28 C29 1.369(9) . ?
C28 C33 1.366(9) . ?
C29 C30 1.382(9) . ?
C30 C31 1.361(9) . ?
C31 C32 1.369(9) . ?
C32 C33 1.375(10) . ?
C37 C38 1.466(11) . ?
C37 C39 1.486(10) . ?

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
C34 O9 P3 122.3(10) . . ?
O9 C34 C35 105.9(11) . . ?
O9 C34 C36 108.6(12) . . ?
C36 C34 C35 113.8(10) . . ?
C34A O9A P3 118.3(15) . . ?
O9A C34A C35A 106.8(16) . . ?
O9A C34A C36A 107.5(18) . . ?
C36A C34A C35A 112.4(16) . . ?
Cl1 La1 Cl3 146.10(5) . 3_667 ?
Cl1 La1 Cl3 142.00(6) . . ?
Cl2 La1 Cl1 97.70(6) . . ?
Cl2 La1 Cl3 93.11(4) . . ?
Cl2 La1 Cl3 91.76(4) . 3_667 ?
Cl3 La1 Cl3 69.09(5) 3_667 . ?
O7 La1 Cl1 75.68(10) . . ?
O7 La1 Cl2 94.09(10) . . ?
O7 La1 Cl3 71.21(9) . 3_667 ?
O7 La1 Cl3 139.81(9) . . ?
O7 La1 O1 149.58(13) . . ?
O4 La1 Cl1 86.37(10) . . ?
O4 La1 Cl2 174.27(11) . . ?
O4 La1 Cl3 87.02(10) . 3_667 ?
O4 La1 Cl3 81.22(10) . . ?
O4 La1 O7 90.82(15) . . ?
O4 La1 O1 92.23(15) . . ?
O1 La1 Cl1 74.33(10) . . ?
O1 La1 Cl2 85.03(11) . . ?
O1 La1 Cl3 139.17(10) . 3_667 ?
O1 La1 Cl3 70.46(9) . . ?
C2 C1 P1 118.8(4) . . ?
O2 P1 C1 104.7(3) . . ?
O3 P1 C1 109.6(3) . . ?
O3 P1 O2 103.3(3) . . ?
O1 P1 C1 111.1(3) . . ?
O1 P1 O2 115.3(3) . . ?
O1 P1 O3 112.2(3) . . ?
O5 P2 C14 109.7(3) . . ?
O6 P2 O5 104.9(2) . . ?
O6 P2 C14 104.1(3) . . ?
O4 P2 O5 111.7(2) . . ?
O4 P2 O6 114.2(2) . . ?
O4 P2 C14 111.7(3) . . ?
C11 O2 P1 121.5(4) . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 C7 118.4(7) . . ?
C7 C2 C1 119.6(6) . . ?
C8 O3 P1 120.3(5) . . ?
O9 P3 C27 111.7(5) . . ?
O9A P3 O8 103.5(9) . . ?
O9A P3 C27 97.1(7) . . ?
O7 P3 O9 106.9(5) . . ?
O7 P3 O9A 122.5(7) . . ?
O7 P3 O8 115.6(3) . . ?
O7 P3 C27 113.7(3) . . ?
O8 P3 O9 107.9(5) . . ?
O8 P3 C27 101.0(3) . . ?
La1 Cl3 La1 110.91(5) 3_667 . ?
C2 C3 C4 121.7(7) . . ?
C6 C5 Br1 119.6(7) . . ?
C6 C5 C4 121.6(7) . . ?
C4 C5 Br1 118.8(6) . . ?
C21 O5 P2 120.0(3) . . ?
C5 C6 C7 120.1(8) . . ?
C24 O6 P2 122.6(4) . . ?
C6 C7 C2 120.3(7) . . ?
P3 O7 La1 172.9(3) . . ?
O3 C8 C10 109.6(7) . . ?
O3 C8 C9 107.1(7) . . ?
C9 C8 C10 111.9(8) . . ?
C37 O8 P3 122.3(4) . . ?
O2 C11 C12 108.3(5) . . ?
O2 C11 C13 107.6(5) . . ?
C13 C11 C12 113.6(6) . . ?
C15 C14 P2 116.6(4) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 C20 118.1(6) . . ?
C20 C15 C14 121.4(6) . . ?
C17 C16 C15 121.6(6) . . ?
C18 C17 C16 119.0(6) . . ?
C17 C18 Br2 119.9(5) . . ?
C19 C18 Br2 120.1(5) . . ?
C19 C18 C17 120.0(6) . . ?
C20 C19 C18 120.5(6) . . ?
C19 C20 C15 120.8(6) . . ?
O5 C21 C22 108.1(5) . . ?
O5 C21 C23 106.5(5) . . ?
C22 C21 C23 113.3(6) . . ?
O6 C24 C25 106.3(6) . . ?
O6 C24 C26 108.4(5) . . ?
C26 C24 C25 113.5(6) . . ?
C28 C27 P3 114.2(5) . . ?
C29 C28 C27 120.8(6) . . ?
C33 C28 C27 120.2(6) . . ?
C33 C28 C29 119.0(6) . . ?
C28 C29 C30 120.2(6) . . ?
C31 C30 C29 120.2(6) . . ?
C30 C31 Br3 119.4(5) . . ?
C30 C31 C32 120.0(6) . . ?
C32 C31 Br3 120.6(5) . . ?
C31 C32 C33 119.4(6) . . ?
C28 C33 C32 121.2(6) . . ?
O8 C37 C39 107.2(6) . . ?
C38 C37 O8 106.2(6) . . ?
C38 C37 C39 113.4(6) . . ?
C5 C4 C3 118.0(7) . . ?
P2 O4 La1 160.2(3) . . ?
P1 O1 La1 145.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2983
_database_code_depnum_ccdc_archive 'CCDC 2021059'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6169(7)
_cell_length_b                   15.8635(9)
_cell_length_c                   17.6449(8)
_cell_angle_alpha                103.591(4)
_cell_angle_beta                 100.785(4)
_cell_angle_gamma                111.726(4)
_cell_volume                     3279.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.25
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.558
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9355
_reflns_number_total             13831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.057
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0743
_database_code_depnum_ccdc_archive 'CCDC 2021054'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H126 Cl6 La2 O18 P6'
_chemical_formula_sum            'C78 H126 Cl6 La2 O18 P6'
_chemical_formula_weight         2028.12
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9287(4)
_cell_length_b                   13.9984(4)
_cell_length_c                   14.8205(4)
_cell_angle_alpha                91.100(2)
_cell_angle_beta                 104.058(2)
_cell_angle_gamma                119.094(2)
_cell_volume                     2417.10(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    32151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.63
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    9.676
_exptl_absorpt_correction_T_max  0.5472
_exptl_absorpt_correction_T_min  0.1775
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19757
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.350
_diffrn_reflns_theta_min         3.115
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8807
_reflns_number_total             9025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+1.8573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_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), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2261(2) 0.2226(2) 0.84854(19) 0.0226(5) Uani 1 1 d . . . . .
H1A H 0.288196 0.225143 0.825530 0.027 Uiso 1 1 calc R . . . .
H1B H 0.257026 0.247037 0.917627 0.027 Uiso 1 1 calc R . . . .
C2 C 0.1291(2) 0.1037(2) 0.82930(19) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.0563(2) 0.0671(2) 0.88624(19) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.066935 0.117292 0.936874 0.028 Uiso 1 1 calc R . . . .
C4 C -0.0322(2) -0.0426(2) 0.8694(2) 0.0257(6) Uani 1 1 d . . . . .
H4 H -0.081442 -0.067010 0.908786 0.031 Uiso 1 1 calc R . . . .
C5 C -0.0489(2) -0.1164(2) 0.7958(2) 0.0297(6) Uani 1 1 d . . . . .
H5 H -0.109686 -0.191147 0.784280 0.036 Uiso 1 1 calc R . . . .
C6 C 0.0237(3) -0.0804(3) 0.7391(2) 0.0357(7) Uani 1 1 d . . . . .
H6 H 0.012861 -0.130693 0.688457 0.043 Uiso 1 1 calc R . . . .
C7 C 0.1125(3) 0.0293(2) 0.7561(2) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.162235 0.053298 0.717121 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1289(2) 0.4005(2) 0.92305(19) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.203553 0.414875 0.966290 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1403(3) 0.5081(3) 0.8956(2) 0.0343(7) Uani 1 1 d . . . . .
H9A H 0.201161 0.541836 0.864690 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.159530 0.558684 0.952213 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.067489 0.493480 0.852187 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.0343(3) 0.3404(3) 0.9690(2) 0.0350(7) Uani 1 1 d . . . . .
H10A H -0.039106 0.324643 0.925802 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.050676 0.386895 1.027272 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.029906 0.270645 0.983628 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.1263(2) 0.3282(2) 0.61213(19) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.203403 0.361739 0.601049 0.029 Uiso 1 1 calc R . . . .
C12 C 0.1006(3) 0.4183(3) 0.6316(2) 0.0307(6) Uani 1 1 d . . . . .
H12A H 0.028146 0.386200 0.647913 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.094119 0.452873 0.575236 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.162739 0.474320 0.684127 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.0364(3) 0.2426(3) 0.5278(2) 0.0315(6) Uani 1 1 d . . . . .
H13A H 0.051059 0.181438 0.521560 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.039763 0.276788 0.470639 0.047 Uiso 1 1 calc GR . . . .
H13C H -0.039868 0.214254 0.536427 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.5725(2) 0.4381(2) 0.59148(18) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.540182 0.394585 0.527371 0.027 Uiso 1 1 calc R . . . .
H14B H 0.560048 0.501957 0.587640 0.027 Uiso 1 1 calc R . . . .
C15 C 0.7006(2) 0.4811(2) 0.62401(19) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.7724(3) 0.5597(2) 0.7040(2) 0.0291(6) Uani 1 1 d . . . . .
H16 H 0.742032 0.590190 0.739054 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8887(3) 0.5942(3) 0.7332(2) 0.0353(7) Uani 1 1 d . . . . .
H17 H 0.937163 0.647550 0.788534 0.042 Uiso 1 1 calc R . . . .
C18 C 0.9344(3) 0.5517(3) 0.6826(2) 0.0320(6) Uani 1 1 d . . . . .
H18 H 1.013909 0.575533 0.702780 0.038 Uiso 1 1 calc R . . . .
C19 C 0.8628(3) 0.4736(3) 0.6018(2) 0.0325(6) Uani 1 1 d . . . . .
H19 H 0.893377 0.444043 0.566326 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7468(2) 0.4389(2) 0.5729(2) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.698402 0.385604 0.517500 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3250(2) 0.2034(2) 0.52588(19) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.390576 0.197055 0.516583 0.029 Uiso 1 1 calc R . . . .
C22 C 0.2801(3) 0.2468(3) 0.4425(2) 0.0315(6) Uani 1 1 d . . . . .
H22A H 0.223174 0.262888 0.455282 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.244377 0.190858 0.385822 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.343930 0.314743 0.432806 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.2356(3) 0.0931(2) 0.5407(2) 0.0332(6) Uani 1 1 d . . . . .
H23A H 0.269980 0.069765 0.595122 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.206094 0.038045 0.484377 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.172543 0.099575 0.552323 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.5612(3) 0.2324(2) 0.7763(2) 0.0279(6) Uani 1 1 d . . . . .
H24 H 0.513131 0.240862 0.812569 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6857(3) 0.3031(3) 0.8301(3) 0.0534(10) Uani 1 1 d . . . . .
H25A H 0.732843 0.297466 0.793110 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.700527 0.277547 0.890247 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.705114 0.380398 0.841976 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.5219(3) 0.1116(3) 0.7530(3) 0.0389(7) Uani 1 1 d . . . . .
H26A H 0.440338 0.071042 0.717579 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.533236 0.081866 0.811500 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.566566 0.103201 0.714852 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.6446(2) 0.8609(2) 0.7485(2) 0.0221(5) Uani 1 1 d . . . . .
H27A H 0.714068 0.868539 0.793729 0.027 Uiso 1 1 calc R . . . .
H27B H 0.612772 0.794859 0.700540 0.027 Uiso 1 1 calc R . . . .
C28 C 0.6805(2) 0.9620(2) 0.69957(19) 0.0197(5) Uani 1 1 d . . . . .
C29 C 0.6127(2) 0.9578(2) 0.61138(19) 0.0223(5) Uani 1 1 d . . . . .
H29 H 0.542549 0.891513 0.581876 0.027 Uiso 1 1 calc R . . . .
C30 C 0.6473(2) 1.0504(2) 0.5665(2) 0.0261(6) Uani 1 1 d . . . . .
H30 H 0.600988 1.047014 0.506349 0.031 Uiso 1 1 calc R . . . .
C31 C 0.7489(2) 1.1472(2) 0.6092(2) 0.0271(6) Uani 1 1 d . . . . .
H31 H 0.772091 1.210593 0.578752 0.033 Uiso 1 1 calc R . . . .
C32 C 0.8170(2) 1.1517(2) 0.6963(2) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.886961 1.218155 0.725636 0.034 Uiso 1 1 calc R . . . .
C33 C 0.7831(2) 1.0591(2) 0.7408(2) 0.0246(5) Uani 1 1 d . . . . .
H33 H 0.830747 1.062452 0.800192 0.029 Uiso 1 1 calc R . . . .
C34 C 0.3194(2) 0.7608(2) 0.72900(19) 0.0225(5) Uani 1 1 d . . . . .
H34 H 0.308452 0.685035 0.733066 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2545(3) 0.7618(3) 0.6322(2) 0.0337(7) Uani 1 1 d . . . . .
H35A H 0.265494 0.836084 0.627916 0.051 Uiso 1 1 calc GR . . . .
H35B H 0.172597 0.708211 0.620452 0.051 Uiso 1 1 calc GR . . . .
H35C H 0.283006 0.741835 0.584987 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.2855(3) 0.7949(3) 0.8075(2) 0.0337(7) Uani 1 1 d . . . . .
H36A H 0.333329 0.795417 0.868340 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.204673 0.742294 0.801371 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.296551 0.869250 0.803773 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.6715(2) 0.9519(2) 0.97855(19) 0.0245(5) Uani 1 1 d . . . . .
H37 H 0.704915 0.903858 0.972405 0.029 Uiso 1 1 calc R . . . .
C38 C 0.6033(3) 0.9149(2) 1.0489(2) 0.0296(6) Uani 1 1 d . . . . .
H38A H 0.566134 0.958578 1.051384 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.654881 0.925828 1.111349 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.544769 0.836263 1.029598 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.7662(3) 1.0723(2) 1.0037(2) 0.0328(6) Uani 1 1 d . . . . .
H39A H 0.806486 1.091483 0.955133 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.820536 1.083782 1.064731 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.733005 1.119377 1.007361 0.049 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.73443(5) 0.69866(5) 0.89869(4) 0.02072(12) Uani 1 1 d . . . . .
Cl2 Cl 0.43509(5) 0.58190(5) 0.65682(4) 0.02089(12) Uani 1 1 d . . . . .
Cl3 Cl 0.46287(5) 0.59366(4) 1.02742(4) 0.01770(12) Uani 1 1 d . . . . .
La1 La 0.49859(2) 0.55389(2) 0.84866(2) 0.01246(5) Uani 1 1 d . . . . .
O1 O 0.29467(15) 0.43019(15) 0.81134(13) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.09759(15) 0.32420(15) 0.83646(13) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.12381(15) 0.26497(15) 0.69131(13) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.51025(16) 0.41594(14) 0.75628(12) 0.0215(4) Uani 1 1 d . . . . .
O5 O 0.36612(16) 0.28367(16) 0.61172(13) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.54314(17) 0.27116(15) 0.68492(13) 0.0238(4) Uani 1 1 d . . . . .
O7 O 0.50508(15) 0.73256(14) 0.85220(12) 0.0189(3) Uani 1 1 d . . . . .
O8 O 0.44065(15) 0.83970(14) 0.73808(13) 0.0208(4) Uani 1 1 d . . . . .
O9 O 0.59234(16) 0.94052(14) 0.88701(13) 0.0221(4) Uani 1 1 d . . . . .
P1 P 0.19000(5) 0.31957(5) 0.79662(4) 0.01849(13) Uani 1 1 d . . . . .
P2 P 0.49723(6) 0.35336(5) 0.66764(4) 0.01871(13) Uani 1 1 d . . . . .
P3 P 0.54113(5) 0.83605(5) 0.81060(4) 0.01697(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.511(4) . ?
C1 P1 1.790(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.511(4) . ?
C8 C10 1.513(4) . ?
C8 O2 1.483(3) . ?
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 1.509(4) . ?
C11 C13 1.513(4) . ?
C11 O3 1.481(3) . ?
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 1.518(4) . ?
C14 P2 1.789(3) . ?
C15 C16 1.386(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.520(4) . ?
C21 C23 1.503(4) . ?
C21 O5 1.475(3) . ?
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 1.501(5) . ?
C24 C26 1.505(4) . ?
C24 O6 1.479(3) . ?
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 1.518(3) . ?
C27 P3 1.792(3) . ?
C28 C29 1.396(4) . ?
C28 C33 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.504(4) . ?
C34 C36 1.506(4) . ?
C34 O8 1.470(3) . ?
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 1.510(4) . ?
C37 C39 1.514(4) . ?
C37 O9 1.475(3) . ?
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 La1 2.7807(6) . ?
Cl2 La1 2.8596(6) . ?
Cl3 La1 2.9034(6) . ?
Cl3 La1 2.9450(5) 2_667 ?
La1 O1 2.4061(17) . ?
La1 O4 2.4374(17) . ?
La1 O7 2.4574(16) . ?
O1 P1 1.4859(18) . ?
O2 P1 1.5678(19) . ?
O3 P1 1.5621(19) . ?
O4 P2 1.4873(18) . ?
O5 P2 1.573(2) . ?
O6 P2 1.5639(18) . ?
O7 P3 1.4860(17) . ?
O8 P3 1.5677(18) . ?
O9 P3 1.5681(19) . ?

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 107.4 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C2 C1 P1 115.89(18) . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C1 120.8(2) . . ?
C7 C2 C3 119.0(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 H8 109.6 . . ?
C9 C8 C10 113.3(2) . . ?
C10 C8 H8 109.6 . . ?
O2 C8 H8 109.6 . . ?
O2 C8 C9 108.7(2) . . ?
O2 C8 C10 105.8(2) . . ?
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 109.6 . . ?
C12 C11 C13 111.8(2) . . ?
C13 C11 H11 109.6 . . ?
O3 C11 H11 109.6 . . ?
O3 C11 C12 111.5(2) . . ?
O3 C11 C13 104.8(2) . . ?
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 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C15 C14 P2 113.29(18) . . ?
P2 C14 H14A 108.9 . . ?
P2 C14 H14B 108.9 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 C14 118.9(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 H21 109.2 . . ?
C23 C21 H21 109.2 . . ?
C23 C21 C22 113.6(2) . . ?
O5 C21 H21 109.2 . . ?
O5 C21 C22 108.1(2) . . ?
O5 C21 C23 107.6(2) . . ?
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 109.6 . . ?
C25 C24 C26 114.1(3) . . ?
C26 C24 H24 109.6 . . ?
O6 C24 H24 109.6 . . ?
O6 C24 C25 107.8(3) . . ?
O6 C24 C26 106.1(2) . . ?
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 107.4 . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C28 C27 P3 116.21(18) . . ?
P3 C27 H27A 108.2 . . ?
P3 C27 H27B 108.2 . . ?
C29 C28 C27 120.8(2) . . ?
C33 C28 C27 120.3(2) . . ?
C33 C28 C29 118.9(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.7(3) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 H34 109.4 . . ?
C35 C34 C36 113.9(2) . . ?
C36 C34 H34 109.4 . . ?
O8 C34 H34 109.4 . . ?
O8 C34 C35 105.3(2) . . ?
O8 C34 C36 109.5(2) . . ?
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 109.6 . . ?
C38 C37 C39 113.3(2) . . ?
C39 C37 H37 109.6 . . ?
O9 C37 H37 109.6 . . ?
O9 C37 C38 107.8(2) . . ?
O9 C37 C39 106.8(2) . . ?
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 . . ?
La1 Cl3 La1 108.870(17) . 2_667 ?
Cl1 La1 Cl2 100.441(18) . . ?
Cl1 La1 Cl3 97.659(18) . . ?
Cl1 La1 Cl3 89.263(17) . 2_667 ?
Cl2 La1 Cl3 144.525(16) . 2_667 ?
Cl2 La1 Cl3 139.395(16) . . ?
Cl3 La1 Cl3 71.128(17) . 2_667 ?
O1 La1 Cl1 177.85(4) . . ?
O1 La1 Cl2 81.38(4) . . ?
O1 La1 Cl3 80.20(5) . . ?
O1 La1 Cl3 89.89(4) . 2_667 ?
O1 La1 O4 88.82(6) . . ?
O1 La1 O7 99.83(6) . . ?
O4 La1 Cl1 92.76(5) . . ?
O4 La1 Cl2 74.58(4) . . ?
O4 La1 Cl3 140.38(4) . . ?
O4 La1 Cl3 70.90(4) . 2_667 ?
O4 La1 O7 144.95(6) . . ?
O7 La1 Cl1 79.68(4) . . ?
O7 La1 Cl2 73.30(4) . . ?
O7 La1 Cl3 142.18(4) . 2_667 ?
O7 La1 Cl3 74.66(4) . . ?
P1 O1 La1 153.76(11) . . ?
C8 O2 P1 122.37(16) . . ?
C11 O3 P1 123.98(17) . . ?
P2 O4 La1 154.78(10) . . ?
C21 O5 P2 121.30(16) . . ?
C24 O6 P2 122.63(16) . . ?
P3 O7 La1 145.16(10) . . ?
C34 O8 P3 122.33(15) . . ?
C37 O9 P3 119.44(16) . . ?
O1 P1 C1 110.56(11) . . ?
O1 P1 O2 112.27(10) . . ?
O1 P1 O3 115.00(10) . . ?
O2 P1 C1 110.07(12) . . ?
O3 P1 C1 104.81(12) . . ?
O3 P1 O2 103.68(10) . . ?
O4 P2 C14 114.44(12) . . ?
O4 P2 O5 108.77(10) . . ?
O4 P2 O6 113.23(10) . . ?
O5 P2 C14 108.20(11) . . ?
O6 P2 C14 104.21(11) . . ?
O6 P2 O5 107.68(11) . . ?
O7 P3 C27 113.30(11) . . ?
O7 P3 O8 114.32(10) . . ?
O7 P3 O9 112.02(10) . . ?
O8 P3 C27 105.19(11) . . ?
O8 P3 O9 103.24(10) . . ?
O9 P3 C27 108.02(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0773
_database_code_depnum_ccdc_archive 'CCDC 2021061'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_chemical_formula_structural     ?
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H72 Br3 Cl3 Er O9 P3, C4 H8 O'
_chemical_formula_sum            'C67 H80 Br3 Cl3 Er O10 P3'
_chemical_formula_weight         1651.56
_chemical_melting_point          ?
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'
Er Er -9.4367 3.9380 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   21.3578(6)
_cell_length_b                   16.3493(6)
_cell_length_c                   22.3921(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.243(2)
_cell_angle_gamma                90
_cell_volume                     7072.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.82
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    6.311
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.1046
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26810
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.984
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10927
_reflns_number_total             12928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         3.054
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.158

_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.038
_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)+(0.1328P)²+11.9508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H39A,H39B,H39C} of C39, All C(H,H) groups
 At 1.5 times of:
  {H20A,H20B,H20C} of C20, {H18A,H18B,H18C} of C18, {H17A,H17B,H17C} of C17,
  {H21A,H21B,H21C} of C21, {H38A,H38B,H38C} of C38, {H59A,H59B,H59C} of C59,
  {H60A,H60B,H60C} of C60, {H62A,H62B,H62C} of C62, {H63A,H63B,H63C} of C63,
  {H42A,H42B,H42C} of C42, {H41A,H41B,H41C} of C41
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40), C58(H58), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C43(H43A,H43B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B)
2.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), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
  C46(H46), C47(H47), C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Er1 Er 0.18808(2) 0.16873(2) 0.46669(2) 0.03339(12) Uani 1 1 d . . . . .
P1 P 0.09309(7) 0.34871(8) 0.45912(7) 0.0368(3) Uani 1 1 d . . . . .
C1 C 0.1479(3) 0.4077(3) 0.4334(3) 0.0369(11) Uani 1 1 d . . . . .
H1A H 0.196651 0.393392 0.462068 0.044 Uiso 1 1 calc R . . . .
H1B H 0.138559 0.391412 0.387778 0.044 Uiso 1 1 calc R . . . .
Br1 Br 0.11181(5) 0.78523(4) 0.44076(4) 0.0643(2) Uani 1 1 d . . . . .
O1 O 0.11654(19) 0.2623(2) 0.47603(19) 0.0377(8) Uani 1 1 d . . . . .
Cl1 Cl 0.09361(8) 0.05876(9) 0.41679(7) 0.0457(3) Uani 1 1 d . . . . .
Br2 Br 0.54417(3) -0.00209(3) 0.90407(3) 0.04073(16) Uani 1 1 d . . . . .
P2 P 0.22534(7) 0.10253(8) 0.63519(7) 0.0367(3) Uani 1 1 d . . . . .
C2 C 0.1401(3) 0.5000(3) 0.4350(3) 0.0370(11) Uani 1 1 d . . . . .
O2 O 0.0946(2) 0.4000(2) 0.5180(2) 0.0412(9) Uani 1 1 d . . . . .
Cl2 Cl 0.16034(7) 0.23152(8) 0.35011(6) 0.0377(3) Uani 1 1 d . . . . .
Br3 Br 0.61366(4) 0.28610(4) 0.39421(4) 0.0540(2) Uani 1 1 d . . . . .
P3 P 0.31612(7) 0.08724(8) 0.42168(7) 0.0351(3) Uani 1 1 d . . . . .
C3 C 0.0933(3) 0.5406(4) 0.3779(3) 0.0401(12) Uani 1 1 d . . . . .
O3 O 0.0170(2) 0.3525(2) 0.4052(2) 0.0477(10) Uani 1 1 d . . . . .
Cl3 Cl 0.28698(7) 0.27510(7) 0.53268(6) 0.0372(3) Uani 1 1 d . . . . .
O4 O 0.2095(2) 0.1154(2) 0.56468(19) 0.0434(9) Uani 1 1 d . . . . .
C4 C 0.0525(3) 0.4992(4) 0.3180(3) 0.0465(14) Uani 1 1 d . . . . .
H4 H 0.057153 0.441650 0.316006 0.056 Uiso 1 1 calc R . . . .
C7 C 0.0364(4) 0.6676(4) 0.3211(4) 0.0533(16) Uani 1 1 d . . . . .
H7 H 0.030991 0.725236 0.321306 0.064 Uiso 1 1 calc R . . . .
O7 O 0.2698(2) 0.0922(2) 0.45671(19) 0.0372(8) Uani 1 1 d . . . . .
O6 O 0.2470(2) 0.0128(2) 0.6580(2) 0.0438(9) Uani 1 1 d . . . . .
C6 C -0.0016(4) 0.6251(5) 0.2657(3) 0.0563(16) Uani 1 1 d . . . . .
H6 H -0.034243 0.652741 0.227948 0.068 Uiso 1 1 calc R . . . .
O5 O 0.1636(2) 0.1195(3) 0.6535(2) 0.0520(10) Uani 1 1 d . . . . .
C5 C 0.0071(3) 0.5391(5) 0.2635(3) 0.0530(15) Uani 1 1 d . . . . .
H5 H -0.018847 0.509626 0.224022 0.064 Uiso 1 1 calc R . . . .
C9 C 0.1230(3) 0.6692(4) 0.4390(3) 0.0462(14) Uani 1 1 d . . . . .
O9 O 0.3873(2) 0.0458(2) 0.46371(19) 0.0382(8) Uani 1 1 d . . . . .
O10 O 0.2117(4) -0.1681(4) 0.7442(3) 0.0885(19) Uani 1 1 d . . . . .
C10 C 0.1686(3) 0.6297(4) 0.4960(3) 0.0439(13) Uani 1 1 d . . . . .
C11 C 0.2045(4) 0.6720(4) 0.5576(3) 0.0480(14) Uani 1 1 d . . . . .
H11 H 0.197431 0.729067 0.559812 0.058 Uiso 1 1 calc R . . . .
C12 C 0.2483(4) 0.6316(4) 0.6128(3) 0.0514(15) Uani 1 1 d . . . . .
H12 H 0.271236 0.660254 0.653283 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2597(3) 0.5468(4) 0.6097(3) 0.0500(14) Uani 1 1 d . . . . .
H13 H 0.291139 0.518940 0.648012 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2264(3) 0.5050(4) 0.5529(3) 0.0430(13) Uani 1 1 d . . . . .
H14 H 0.235136 0.448116 0.552153 0.052 Uiso 1 1 calc R . . . .
C16 C 0.0693(4) 0.3757(4) 0.5669(3) 0.0470(14) Uani 1 1 d . . . . .
H16 H 0.026381 0.342124 0.545127 0.056 Uiso 1 1 calc R . . . .
C15 C 0.1780(3) 0.5437(4) 0.4937(3) 0.0406(12) Uani 1 1 d . . . . .
C17 C 0.0526(4) 0.4547(5) 0.5918(3) 0.0555(16) Uani 1 1 d . . . . .
H17A H 0.012648 0.480623 0.556424 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.092606 0.491477 0.605873 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.041834 0.443222 0.629354 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.1250(6) 0.3260(5) 0.6205(4) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.130724 0.273620 0.602152 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.111467 0.316127 0.656516 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.168815 0.356230 0.637387 0.110 Uiso 1 1 calc GR . . . .
C19 C -0.0212(3) 0.2807(4) 0.3661(3) 0.0472(14) Uani 1 1 d . . . . .
H19 H 0.012991 0.239954 0.364627 0.057 Uiso 1 1 calc R . . . .
C20 C -0.0609(7) 0.2428(9) 0.3998(5) 0.121(5) Uani 1 1 d . . . . .
H20A H -0.091232 0.283950 0.405672 0.181 Uiso 1 1 calc GR . . . .
H20B H -0.028663 0.221912 0.443046 0.181 Uiso 1 1 calc GR . . . .
H20C H -0.089058 0.197649 0.372883 0.181 Uiso 1 1 calc GR . . . .
C22 C 0.2901(3) 0.1727(3) 0.6871(3) 0.0369(11) Uani 1 1 d . . . . .
H22A H 0.305396 0.206592 0.659154 0.044 Uiso 1 1 calc R . . . .
H22B H 0.268871 0.209850 0.708267 0.044 Uiso 1 1 calc R . . . .
C21 C -0.0644(6) 0.3091(6) 0.2982(4) 0.088(3) Uani 1 1 d . . . . .
H21A H -0.034463 0.328348 0.277919 0.132 Uiso 1 1 calc GR . . . .
H21B H -0.094191 0.354021 0.299463 0.132 Uiso 1 1 calc GR . . . .
H21C H -0.093152 0.263844 0.272103 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.4110(3) 0.1157(3) 0.7289(3) 0.0363(11) Uani 1 1 d . . . . .
C23 C 0.3531(3) 0.1326(3) 0.7407(3) 0.0351(11) Uani 1 1 d . . . . .
C25 C 0.4154(3) 0.1360(3) 0.6683(3) 0.0405(12) Uani 1 1 d . . . . .
H25 H 0.377176 0.162179 0.634138 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4730(3) 0.1187(4) 0.6586(3) 0.0456(13) Uani 1 1 d . . . . .
H26 H 0.474654 0.133899 0.618306 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5297(3) 0.0787(4) 0.7077(3) 0.0467(13) Uani 1 1 d . . . . .
H27 H 0.569245 0.066157 0.700216 0.056 Uiso 1 1 calc R . . . .
C28 C 0.5284(3) 0.0580(4) 0.7656(3) 0.0436(13) Uani 1 1 d . . . . .
H28 H 0.567609 0.031371 0.798253 0.052 Uiso 1 1 calc R . . . .
C29 C 0.4708(3) 0.0745(3) 0.7792(3) 0.0375(11) Uani 1 1 d . . . . .
C30 C 0.4668(3) 0.0529(3) 0.8388(3) 0.0370(11) Uani 1 1 d . . . . .
C31 C 0.4102(3) 0.0706(3) 0.8514(3) 0.0336(10) Uani 1 1 d . . . . .
C32 C 0.4073(3) 0.0506(3) 0.9129(3) 0.0370(11) Uani 1 1 d . . . . .
H32 H 0.445527 0.023823 0.946557 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3510(3) 0.0693(3) 0.9236(3) 0.0409(12) Uani 1 1 d . . . . .
H33 H 0.350667 0.056689 0.964931 0.049 Uiso 1 1 calc R . . . .
C34 C 0.2929(3) 0.1074(4) 0.8736(3) 0.0416(12) Uani 1 1 d . . . . .
H34 H 0.253268 0.119213 0.881146 0.050 Uiso 1 1 calc R . . . .
C35 C 0.2933(3) 0.1272(3) 0.8151(3) 0.0388(11) Uani 1 1 d . . . . .
H35 H 0.253695 0.152989 0.782284 0.047 Uiso 1 1 calc R . . . .
C36 C 0.3518(3) 0.1105(3) 0.8011(3) 0.0351(11) Uani 1 1 d . . . . .
C37 C 0.0998(4) 0.0723(6) 0.6334(6) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.110110 0.012719 0.642246 0.108 Uiso 1 1 calc R . . . .
C38 C 0.0673(6) 0.1074(8) 0.6779(6) 0.105(4) Uani 1 1 d . . . . .
H38A H 0.052323 0.163818 0.664674 0.158 Uiso 1 1 calc GR . . . .
H38B H 0.101615 0.106448 0.724027 0.158 Uiso 1 1 calc GR . . . .
H38C H 0.027236 0.074056 0.673017 0.158 Uiso 1 1 calc GR . . . .
C39 C 0.0536(7) 0.0855(11) 0.5677(6) 0.135(6) Uani 1 1 d . . . . .
H39A H 0.075022 0.068633 0.538764 0.161 Uiso 1 1 calc GR . . . .
H39B H 0.041755 0.143773 0.560927 0.161 Uiso 1 1 calc GR . . . .
H39C H 0.011402 0.053483 0.557303 0.161 Uiso 1 1 calc GR . . . .
C40 C 0.2875(4) -0.0364(4) 0.6325(4) 0.0561(16) Uani 1 1 d . . . . .
H40 H 0.316061 0.000277 0.618190 0.067 Uiso 1 1 calc R . . . .
C41 C 0.3346(4) -0.0879(5) 0.6908(5) 0.070(2) Uani 1 1 d . . . . .
H41A H 0.306387 -0.121614 0.706120 0.105 Uiso 1 1 calc GR . . . .
H41B H 0.364512 -0.052004 0.726603 0.105 Uiso 1 1 calc GR . . . .
H41C H 0.363154 -0.123405 0.677177 0.105 Uiso 1 1 calc GR . . . .
C42 C 0.2393(5) -0.0860(5) 0.5748(4) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.213217 -0.049563 0.537696 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.207000 -0.116129 0.587290 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.266099 -0.124834 0.561652 0.106 Uiso 1 1 calc GR . . . .
C43 C 0.3343(3) 0.1876(3) 0.4003(3) 0.0368(11) Uani 1 1 d . . . . .
H43A H 0.298026 0.200602 0.355790 0.044 Uiso 1 1 calc R . . . .
H43B H 0.328744 0.226784 0.431369 0.044 Uiso 1 1 calc R . . . .
C44 C 0.4040(3) 0.2050(3) 0.3995(3) 0.0377(11) Uani 1 1 d . . . . .
C45 C 0.4557(3) 0.2430(3) 0.4547(3) 0.0384(11) Uani 1 1 d . . . . .
C46 C 0.4489(3) 0.2552(3) 0.5146(3) 0.0412(12) Uani 1 1 d . . . . .
H46 H 0.408603 0.235862 0.517930 0.049 Uiso 1 1 calc R . . . .
C47 C 0.4994(3) 0.2945(4) 0.5679(3) 0.0463(13) Uani 1 1 d . . . . .
H47 H 0.493815 0.300717 0.607515 0.056 Uiso 1 1 calc R . . . .
C48 C 0.5584(4) 0.3251(3) 0.5640(3) 0.0484(14) Uani 1 1 d . . . . .
H48 H 0.592107 0.353796 0.600459 0.058 Uiso 1 1 calc R . . . .
C49 C 0.5679(3) 0.3140(4) 0.5081(3) 0.0470(14) Uani 1 1 d . . . . .
H49 H 0.608357 0.335545 0.506400 0.056 Uiso 1 1 calc R . . . .
C50 C 0.5187(3) 0.2709(3) 0.4518(3) 0.0417(12) Uani 1 1 d . . . . .
C51 C 0.5274(3) 0.2552(3) 0.3944(3) 0.0440(13) Uani 1 1 d . . . . .
C52 C 0.4789(3) 0.2162(3) 0.3404(3) 0.0459(14) Uani 1 1 d . . . . .
C53 C 0.4866(4) 0.2008(4) 0.2812(4) 0.0524(16) Uani 1 1 d . . . . .
H53 H 0.528238 0.216963 0.278832 0.063 Uiso 1 1 calc R . . . .
C54 C 0.4366(4) 0.1637(4) 0.2282(4) 0.0553(17) Uani 1 1 d . . . . .
H54 H 0.443626 0.154283 0.189619 0.066 Uiso 1 1 calc R . . . .
C55 C 0.3742(4) 0.1391(4) 0.2300(3) 0.0539(16) Uani 1 1 d . . . . .
H55 H 0.339412 0.113247 0.192591 0.065 Uiso 1 1 calc R . . . .
C56 C 0.3632(4) 0.1523(4) 0.2854(3) 0.0467(14) Uani 1 1 d . . . . .
H56 H 0.320655 0.135578 0.285462 0.056 Uiso 1 1 calc R . . . .
C57 C 0.4141(3) 0.1902(3) 0.3424(3) 0.0400(12) Uani 1 1 d . . . . .
C58 C 0.3865(3) -0.0419(3) 0.4808(3) 0.0412(12) Uani 1 1 d . . . . .
H58 H 0.337568 -0.059140 0.468337 0.049 Uiso 1 1 calc R . . . .
C59 C 0.4270(4) -0.0497(4) 0.5542(3) 0.0548(16) Uani 1 1 d . . . . .
H59A H 0.420562 -0.104667 0.568108 0.082 Uiso 1 1 calc GR . . . .
H59B H 0.410581 -0.008963 0.576327 0.082 Uiso 1 1 calc GR . . . .
H59C H 0.476188 -0.040551 0.565971 0.082 Uiso 1 1 calc GR . . . .
C60 C 0.4151(4) -0.0906(4) 0.4415(4) 0.0539(16) Uani 1 1 d . . . . .
H60A H 0.387944 -0.079647 0.394340 0.081 Uiso 1 1 calc GR . . . .
H60B H 0.412654 -0.149007 0.450093 0.081 Uiso 1 1 calc GR . . . .
H60C H 0.463437 -0.075035 0.454279 0.081 Uiso 1 1 calc GR . . . .
C61 C 0.2086(3) 0.0123(4) 0.3256(3) 0.0471(14) Uani 1 1 d . . . . .
H61 H 0.180666 0.057719 0.331997 0.056 Uiso 1 1 calc R . . . .
C62 C 0.1917(6) 0.0033(6) 0.2539(4) 0.085(3) Uani 1 1 d . . . . .
H62A H 0.143043 -0.012685 0.229775 0.128 Uiso 1 1 calc GR . . . .
H62B H 0.221370 -0.038823 0.248323 0.128 Uiso 1 1 calc GR . . . .
H62C H 0.199483 0.055508 0.236677 0.128 Uiso 1 1 calc GR . . . .
C63 C 0.1971(4) -0.0649(4) 0.3555(3) 0.0522(15) Uani 1 1 d . . . . .
H63A H 0.147546 -0.077850 0.335857 0.078 Uiso 1 1 calc GR . . . .
H63B H 0.213622 -0.057671 0.403244 0.078 Uiso 1 1 calc GR . . . .
H63C H 0.222514 -0.109829 0.346873 0.078 Uiso 1 1 calc GR . . . .
C64 C 0.2022(6) -0.0983(6) 0.7799(5) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.152910 -0.092192 0.771146 0.099 Uiso 1 1 calc R . . . .
H64B H 0.218058 -0.047216 0.767038 0.099 Uiso 1 1 calc R . . . .
C65 C 0.2452(4) -0.1174(5) 0.8506(5) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.224621 -0.093936 0.878900 0.090 Uiso 1 1 calc R . . . .
H65B H 0.292829 -0.096131 0.865167 0.090 Uiso 1 1 calc R . . . .
C66 C 0.2447(4) -0.2098(4) 0.8524(4) 0.066(2) Uani 1 1 d . . . . .
H66A H 0.284688 -0.231454 0.891390 0.080 Uiso 1 1 calc R . . . .
H66B H 0.201260 -0.231089 0.852315 0.080 Uiso 1 1 calc R . . . .
C67 C 0.2500(5) -0.2299(5) 0.7896(4) 0.072(2) Uani 1 1 d . . . . .
H67A H 0.298956 -0.229452 0.796435 0.086 Uiso 1 1 calc R . . . .
H67B H 0.230154 -0.284580 0.773347 0.086 Uiso 1 1 calc R . . . .
O8 O 0.2832(2) 0.0332(2) 0.35829(19) 0.0412(9) Uani 1 1 d . . . . .
C8 C 0.0847(3) 0.6278(4) 0.3794(3) 0.0465(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.234(4) . ?
Er1 Cl1 2.5746(14) . ?
Er1 Cl2 2.6270(12) . ?
Er1 Cl3 2.6472(13) . ?
Er1 O4 2.220(4) . ?
Er1 O7 2.235(4) . ?
P1 C1 1.792(6) . ?
P1 O1 1.493(4) . ?
P1 O2 1.551(4) . ?
P1 O3 1.559(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(7) . ?
Br1 C9 1.914(6) . ?
Br2 C30 1.902(5) . ?
P2 O4 1.482(4) . ?
P2 O6 1.557(4) . ?
P2 O5 1.563(5) . ?
P2 C22 1.791(6) . ?
C2 C3 1.408(8) . ?
C2 C15 1.409(8) . ?
O2 C16 1.468(7) . ?
Br3 C51 1.913(6) . ?
P3 O7 1.504(4) . ?
P3 O9 1.561(4) . ?
P3 C43 1.798(6) . ?
P3 O8 1.562(4) . ?
C3 C4 1.420(9) . ?
C3 C8 1.440(8) . ?
O3 C19 1.484(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.350(11) . ?
C7 C8 1.429(9) . ?
O6 C40 1.465(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.420(11) . ?
O5 C37 1.460(9) . ?
C5 H5 0.9500 . ?
C9 C10 1.392(9) . ?
C9 C8 1.405(9) . ?
O9 C58 1.486(6) . ?
O10 C64 1.457(12) . ?
O10 C67 1.420(10) . ?
C10 C11 1.437(9) . ?
C10 C15 1.424(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.435(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.508(9) . ?
C16 C18 1.515(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.490(12) . ?
C19 C21 1.476(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 C23 1.397(8) . ?
C24 C25 1.438(8) . ?
C24 C29 1.459(8) . ?
C23 C36 1.413(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(8) . ?
C29 C30 1.417(8) . ?
C30 C31 1.383(8) . ?
C31 C32 1.442(7) . ?
C31 C36 1.433(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.439(8) . ?
C37 H37 1.0000 . ?
C37 C38 1.546(16) . ?
C37 C39 1.396(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.518(10) . ?
C40 C42 1.501(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(8) . ?
C44 C45 1.403(8) . ?
C44 C57 1.405(8) . ?
C45 C46 1.423(8) . ?
C45 C50 1.448(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.436(9) . ?
C50 C51 1.396(9) . ?
C51 C52 1.370(10) . ?
C52 C53 1.427(9) . ?
C52 C57 1.467(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.354(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.373(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.419(9) . ?
C58 H58 1.0000 . ?
C58 C59 1.501(9) . ?
C58 C60 1.497(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 1.495(10) . ?
C61 C63 1.498(9) . ?
C61 O8 1.481(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 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.484(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.512(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.494(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?

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 Er1 Cl1 94.49(10) . . ?
O1 Er1 Cl2 87.25(10) . . ?
O1 Er1 Cl3 84.99(10) . . ?
O1 Er1 O7 170.83(14) . . ?
Cl1 Er1 Cl2 92.22(4) . . ?
Cl1 Er1 Cl3 172.79(4) . . ?
Cl2 Er1 Cl3 94.93(4) . . ?
O4 Er1 O1 92.13(15) . . ?
O4 Er1 Cl1 87.00(11) . . ?
O4 Er1 Cl2 178.96(11) . . ?
O4 Er1 Cl3 85.84(10) . . ?
O4 Er1 O7 92.21(15) . . ?
O7 Er1 Cl1 93.80(10) . . ?
O7 Er1 Cl2 88.53(10) . . ?
O7 Er1 Cl3 87.28(10) . . ?
O1 P1 C1 113.4(2) . . ?
O1 P1 O2 114.4(2) . . ?
O1 P1 O3 111.1(2) . . ?
O2 P1 C1 101.7(2) . . ?
O2 P1 O3 105.9(2) . . ?
O3 P1 C1 109.7(3) . . ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 115.7(4) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
P1 O1 Er1 142.5(2) . . ?
O4 P2 O6 112.6(2) . . ?
O4 P2 O5 114.8(2) . . ?
O4 P2 C22 111.3(2) . . ?
O6 P2 O5 104.3(2) . . ?
O6 P2 C22 110.6(2) . . ?
O5 P2 C22 102.7(3) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C15 120.7(5) . . ?
C15 C2 C1 120.0(5) . . ?
C16 O2 P1 127.4(4) . . ?
O7 P3 O9 113.4(2) . . ?
O7 P3 C43 110.8(2) . . ?
O7 P3 O8 111.3(2) . . ?
O9 P3 C43 106.9(2) . . ?
O9 P3 O8 104.4(2) . . ?
O8 P3 C43 109.8(2) . . ?
C2 C3 C4 123.0(6) . . ?
C2 C3 C8 119.6(5) . . ?
C4 C3 C8 117.4(5) . . ?
C19 O3 P1 123.7(4) . . ?
P2 O4 Er1 165.0(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 H4 118.8 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(6) . . ?
C8 C7 H7 119.3 . . ?
P3 O7 Er1 142.9(2) . . ?
C40 O6 P2 122.2(4) . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C37 O5 P2 127.3(6) . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C10 C9 Br1 119.1(5) . . ?
C10 C9 C8 122.9(6) . . ?
C8 C9 Br1 118.0(4) . . ?
C58 O9 P3 117.3(3) . . ?
C67 O10 C64 109.6(7) . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 C15 118.6(6) . . ?
C15 C10 C11 119.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.1(6) . . ?
C15 C14 H14 119.0 . . ?
O2 C16 H16 109.8 . . ?
O2 C16 C17 105.4(5) . . ?
O2 C16 C18 108.8(6) . . ?
C17 C16 H16 109.8 . . ?
C17 C16 C18 113.3(5) . . ?
C18 C16 H16 109.8 . . ?
C2 C15 C10 120.1(5) . . ?
C2 C15 C14 122.6(5) . . ?
C10 C15 C14 117.3(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19 108.7 . . ?
O3 C19 C20 108.6(6) . . ?
C20 C19 H19 108.7 . . ?
C21 C19 O3 107.7(6) . . ?
C21 C19 H19 108.7 . . ?
C21 C19 C20 114.4(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C22 H22A 108.6 . . ?
P2 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 P2 114.5(4) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 C25 123.4(5) . . ?
C23 C24 C29 120.0(5) . . ?
C25 C24 C29 116.6(5) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 C36 120.7(5) . . ?
C36 C23 C22 119.6(5) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(6) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C24 118.5(5) . . ?
C28 C29 C30 124.3(5) . . ?
C30 C29 C24 117.2(5) . . ?
C29 C30 Br2 117.3(4) . . ?
C31 C30 Br2 119.3(4) . . ?
C31 C30 C29 123.3(5) . . ?
C30 C31 C32 123.0(5) . . ?
C30 C31 C36 118.5(5) . . ?
C36 C31 C32 118.4(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C23 C36 C31 120.2(5) . . ?
C23 C36 C35 122.3(5) . . ?
C31 C36 C35 117.5(5) . . ?
O5 C37 H37 110.8 . . ?
O5 C37 C38 102.9(9) . . ?
C38 C37 H37 110.8 . . ?
C39 C37 O5 113.0(8) . . ?
C39 C37 H37 110.8 . . ?
C39 C37 C38 108.1(10) . . ?
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 . . ?
O6 C40 H40 109.7 . . ?
O6 C40 C41 104.7(6) . . ?
O6 C40 C42 109.3(6) . . ?
C41 C40 H40 109.7 . . ?
C42 C40 H40 109.7 . . ?
C42 C40 C41 113.6(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
P3 C43 H43A 107.4 . . ?
P3 C43 H43B 107.4 . . ?
H43A C43 H43B 106.9 . . ?
C44 C43 P3 119.8(4) . . ?
C44 C43 H43A 107.4 . . ?
C44 C43 H43B 107.4 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 C57 120.6(5) . . ?
C57 C44 C43 120.5(5) . . ?
C44 C45 C46 122.2(5) . . ?
C44 C45 C50 119.8(5) . . ?
C46 C45 C50 118.0(5) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(6) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.3(6) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C45 117.3(5) . . ?
C51 C50 C45 118.3(6) . . ?
C51 C50 C49 124.4(6) . . ?
C50 C51 Br3 117.3(5) . . ?
C52 C51 Br3 119.1(5) . . ?
C52 C51 C50 123.5(6) . . ?
C51 C52 C53 124.1(6) . . ?
C51 C52 C57 118.4(5) . . ?
C53 C52 C57 117.5(6) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(7) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(6) . . ?
C57 C56 H56 119.3 . . ?
C44 C57 C52 119.4(6) . . ?
C44 C57 C56 122.6(6) . . ?
C56 C57 C52 118.0(5) . . ?
O9 C58 H58 109.0 . . ?
O9 C58 C59 107.4(5) . . ?
O9 C58 C60 108.0(5) . . ?
C59 C58 H58 109.0 . . ?
C60 C58 H58 109.0 . . ?
C60 C58 C59 114.2(5) . . ?
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 . . ?
C62 C61 H61 109.9 . . ?
C62 C61 C63 112.7(6) . . ?
C63 C61 H61 109.9 . . ?
O8 C61 H61 109.9 . . ?
O8 C61 C62 105.7(6) . . ?
O8 C61 C63 108.7(5) . . ?
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 . . ?
O10 C64 H64A 110.8 . . ?
O10 C64 H64B 110.8 . . ?
O10 C64 C65 104.7(7) . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 H64A 110.8 . . ?
C65 C64 H64B 110.8 . . ?
C64 C65 H65A 111.1 . . ?
C64 C65 H65B 111.1 . . ?
C64 C65 C66 103.4(7) . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
C65 C66 H66A 111.6 . . ?
C65 C66 H66B 111.6 . . ?
H66A C66 H66B 109.4 . . ?
C67 C66 C65 100.9(7) . . ?
C67 C66 H66A 111.6 . . ?
C67 C66 H66B 111.6 . . ?
O10 C67 C66 105.4(7) . . ?
O10 C67 H67A 110.7 . . ?
O10 C67 H67B 110.7 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C61 O8 P3 123.5(4) . . ?
C7 C8 C3 118.6(6) . . ?
C9 C8 C3 118.1(5) . . ?
C9 C8 C7 123.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT971_sv0773              
; 
PROBLEM: Check Calcd Resid. Dens.  1.11A   From Er1             3.22 eA-3
         Check Calcd Resid. Dens.  1.06A   From Er1             3.02 eA-3
RESPONSE: High residual electron densities located close to very heavy atoms
(here Er or Br) can be expected due to low crystal quality.  
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2974
_database_code_depnum_ccdc_archive 'CCDC 2021058'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C88 H108 Br4 Cl6 La2 O14 P4, C14 H8 Br2, 2(C2 H6 O)'
_chemical_formula_sum            'C106 H128 Br6 Cl6 La2 O16 P4'
_chemical_formula_weight         2751.94
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4455(5)
_cell_length_b                   13.7347(6)
_cell_length_c                   15.6918(7)
_cell_angle_alpha                97.274(3)
_cell_angle_beta                 98.726(3)
_cell_angle_gamma                93.626(3)
_cell_volume                     2831.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.33
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.8398
_exptl_absorpt_correction_T_min  0.5808
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_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            22575
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.834
_diffrn_reflns_theta_min         1.326
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8675
_reflns_number_total             11968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         11968
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.077
_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)+(0.0261P)²+9.8238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H20D,H20E,H20F} of C20A, {H20A,H20B,H20C} of C20, {H42D,
  H42E,H42F} of C42A, {H53D,H53E,H53F} of C53A, {H42A,H42B,H42C} of C42, {H53A,
  H53B,H53C} of C53, All C(H,H) groups
 At 1.5 times of:
  {H21A,H21B,H21C} of C21, {H21D,H21E,H21F} of C21A, {H38A,H38B,H38C} of C38,
  {H39A,H39B,H39C} of C39, {H18A,H18B,H18C} of C18, {H17A,H17B,H17C} of C17,
  {H41D,H41E,H41F} of C41A, {H41A,H41B,H41C} of C41, {H44A,H44B,H44C} of C44
2. Uiso/Uaniso restraints and constraints
O3 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O3A \\sim C19A \\sim C20A \\sim C21A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C40 \\sim C41 \\sim C42: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Rigid body (RIGU) restrains
 O3A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{P1, O3A, C19A, C20A, C21A} sigma for 1-2: 0.02, 1-3: 0.04
as
{P1, O3, C19, C20, C21}
{O6, C40A, C41A, C42A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6, C40, C41, C42}
{O8, C52A, C53A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O8, C52, C53}
5. Others
 Sof(O3A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(O3)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(2)
 Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C19A(H19A), C16(H16), C37(H37), C40(H40), C40A(H40A)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C43(H43A,H43B), C52(H52A,H52B), C52A(H52C,H52D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7A), C12(H12), C11(H11), C13(H13), C14(H14),
 C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
  C48(H48), C49(H49), C50(H50), C51(H51)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C20A(H20D,H20E,H20F), C21A(H21D,
 H21E,H21F), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C41A(H41D,H41E,
 H41F), C42A(H42D,H42E,H42F), C44(H44A,H44B,H44C), C53(H53A,H53B,H53C),
 C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
La1 La 0.56670(2) 0.52163(2) 0.14400(2) 0.02957(8) Uani 1 1 d . . . . .
Br1 Br 0.88233(5) 1.10874(5) 0.60818(4) 0.05909(18) Uani 1 1 d . . . . .
C1 C 0.7287(4) 0.7833(4) 0.2955(3) 0.0411(12) Uani 1 1 d . . . . .
H1A H 0.718708 0.721352 0.320432 0.049 Uiso 1 1 calc R . . . .
H1B H 0.784269 0.775247 0.261028 0.049 Uiso 1 1 calc R . . . .
O1 O 0.5724(2) 0.6991(2) 0.1730(2) 0.0387(8) Uani 1 1 d . . . . .
P1 P 0.61617(10) 0.79533(10) 0.22162(9) 0.0374(3) Uani 1 1 d D . . . .
O3 O 0.6534(12) 0.8597(11) 0.1548(7) 0.038(3) Uani 0.58(4) 1 d D U P A 1
C19 C 0.6187(15) 0.8464(12) 0.0636(9) 0.054(4) Uani 0.58(4) 1 d D U P A 1
H19 H 0.633229 0.778849 0.039317 0.064 Uiso 0.58(4) 1 calc R . P A 1
C20 C 0.5121(15) 0.856(2) 0.0379(17) 0.120(11) Uani 0.58(4) 1 d D U P A 1
H20A H 0.495423 0.920731 0.062685 0.144 Uiso 0.58(4) 1 calc GR . P A 1
H20B H 0.472694 0.804424 0.059494 0.144 Uiso 0.58(4) 1 calc GR . P A 1
H20C H 0.495988 0.848590 -0.025689 0.144 Uiso 0.58(4) 1 calc GR . P A 1
C21 C 0.6853(15) 0.920(2) 0.0287(15) 0.084(6) Uani 0.58(4) 1 d D U P A 1
H21A H 0.676475 0.905700 -0.034928 0.126 Uiso 0.58(4) 1 calc GR . P A 1
H21B H 0.756129 0.915847 0.053182 0.126 Uiso 0.58(4) 1 calc GR . P A 1
H21C H 0.666320 0.986928 0.045219 0.126 Uiso 0.58(4) 1 calc GR . P A 1
O3A O 0.6325(17) 0.8846(13) 0.1703(12) 0.040(4) Uani 0.42(4) 1 d D U P A 2
C19A C 0.639(2) 0.877(2) 0.0821(16) 0.078(8) Uani 0.42(4) 1 d D U P A 2
H19A H 0.689139 0.826489 0.078507 0.094 Uiso 0.42(4) 1 calc R . P A 2
C20A C 0.559(4) 0.831(2) 0.0169(17) 0.127(16) Uani 0.42(4) 1 d D U P A 2
H20D H 0.586515 0.807628 -0.035920 0.152 Uiso 0.42(4) 1 calc GR . P A 2
H20E H 0.509338 0.877732 0.003707 0.152 Uiso 0.42(4) 1 calc GR . P A 2
H20F H 0.526985 0.774246 0.037876 0.152 Uiso 0.42(4) 1 calc GR . P A 2
C21A C 0.7011(19) 0.965(2) 0.0653(19) 0.073(7) Uani 0.42(4) 1 d D U P A 2
H21D H 0.726949 0.949505 0.010428 0.110 Uiso 0.42(4) 1 calc GR . P A 2
H21E H 0.757893 0.982705 0.113052 0.110 Uiso 0.42(4) 1 calc GR . P A 2
H21F H 0.659117 1.020639 0.061353 0.110 Uiso 0.42(4) 1 calc GR . P A 2
Cl1 Cl 0.55232(10) 0.55612(10) 0.31921(8) 0.0431(3) Uani 1 1 d . . . . .
Br2 Br 1.03721(4) 0.34625(5) 0.67195(4) 0.05377(17) Uani 1 1 d . . . . .
C2 C 0.7639(4) 0.8645(4) 0.3701(3) 0.0401(12) Uani 1 1 d . . . . .
O2 O 0.5434(3) 0.8510(3) 0.2736(3) 0.0511(10) Uani 1 1 d . . . . .
P2 P 0.71147(9) 0.33434(10) 0.25344(8) 0.0329(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41008(8) 0.58268(8) 0.02199(7) 0.0322(2) Uani 1 1 d . . . . .
C3 C 0.7302(4) 0.8588(4) 0.4504(3) 0.0406(12) Uani 1 1 d . . . . .
Cl3 Cl 0.77391(8) 0.57534(10) 0.14463(8) 0.0388(3) Uani 1 1 d . . . . .
Br3 Br -0.16799(6) -0.12131(5) -0.15660(4) 0.0723(2) Uani 1 1 d . . . . .
C4 C 0.6597(4) 0.7820(4) 0.4624(4) 0.0469(13) Uani 1 1 d . . . . .
H4 H 0.634922 0.731814 0.415188 0.056 Uiso 1 1 calc R . . . .
O4 O 0.6363(2) 0.3748(2) 0.1905(2) 0.0328(7) Uani 1 1 d . . . . .
O5 O 0.6630(2) 0.2667(2) 0.3102(2) 0.0355(7) Uani 1 1 d . . . . .
C5 C 0.6268(4) 0.7788(5) 0.5402(4) 0.0525(15) Uani 1 1 d . . . . .
H5 H 0.578935 0.727233 0.546228 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6632(5) 0.8511(5) 0.6109(4) 0.0540(15) Uani 1 1 d . . . . .
H6 H 0.640208 0.848152 0.664901 0.065 Uiso 1 1 calc R . . . .
C9 C 0.8345(4) 1.0101(4) 0.5127(4) 0.0460(13) Uani 1 1 d . . . . .
C8 C 0.7667(4) 0.9334(4) 0.5234(3) 0.0451(13) Uani 1 1 d . . . . .
O7 O 0.4121(3) 0.4085(3) 0.1395(3) 0.0427(9) Uani 1 1 d . . . . .
H7 H 0.366(5) 0.420(5) 0.117(5) 0.07(2) Uiso 1 1 d . . . . .
C7 C 0.7302(4) 0.9243(5) 0.6032(4) 0.0501(14) Uani 1 1 d . . . . .
H7A H 0.754485 0.971931 0.652541 0.060 Uiso 1 1 calc R . . . .
C10 C 0.8669(4) 1.0188(4) 0.4330(4) 0.0420(12) Uani 1 1 d . . . . .
C12 C 0.9599(4) 1.1074(5) 0.3430(4) 0.0561(16) Uani 1 1 d . . . . .
H12 H 1.003319 1.162130 0.336050 0.067 Uiso 1 1 calc R . . . .
C11 C 0.9331(4) 1.0990(4) 0.4210(4) 0.0483(14) Uani 1 1 d . . . . .
H11 H 0.958858 1.147780 0.469104 0.058 Uiso 1 1 calc R . . . .
C13 C 0.9233(4) 1.0346(5) 0.2713(4) 0.0575(16) Uani 1 1 d . . . . .
H13 H 0.942665 1.040398 0.216313 0.069 Uiso 1 1 calc R . . . .
C14 C 0.8614(4) 0.9570(4) 0.2802(4) 0.0498(14) Uani 1 1 d . . . . .
H14 H 0.838235 0.908978 0.230837 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8293(4) 0.9441(4) 0.3610(3) 0.0387(12) Uani 1 1 d . . . . .
C16 C 0.4472(4) 0.8115(5) 0.2918(4) 0.0533(15) Uani 1 1 d . . . . .
H16 H 0.453210 0.741811 0.302839 0.064 Uiso 1 1 calc R . . . .
C17 C 0.3673(5) 0.8126(8) 0.2178(6) 0.112(4) Uani 1 1 d . . . . .
H17A H 0.380537 0.767367 0.168104 0.168 Uiso 1 1 calc GR . . . .
H17B H 0.365577 0.879460 0.202275 0.168 Uiso 1 1 calc GR . . . .
H17C H 0.302144 0.791836 0.233456 0.168 Uiso 1 1 calc GR . . . .
C18 C 0.4283(6) 0.8706(7) 0.3721(5) 0.087(3) Uani 1 1 d . . . . .
H18A H 0.419441 0.938522 0.361344 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.485938 0.870125 0.418446 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.367113 0.842475 0.389771 0.130 Uiso 1 1 calc GR . . . .
C22 C 0.7814(3) 0.4313(4) 0.3291(3) 0.0378(12) Uani 1 1 d . . . . .
H22A H 0.828022 0.466651 0.298073 0.045 Uiso 1 1 calc R . . . .
H22B H 0.733379 0.478380 0.347476 0.045 Uiso 1 1 calc R . . . .
C23 C 0.8427(3) 0.4036(4) 0.4104(3) 0.0374(12) Uani 1 1 d . . . . .
C24 C 0.9444(3) 0.3848(4) 0.4121(3) 0.0386(12) Uani 1 1 d . . . . .
C25 C 0.9930(4) 0.3884(4) 0.3388(4) 0.0454(13) Uani 1 1 d . . . . .
H25 H 0.955523 0.402943 0.286212 0.054 Uiso 1 1 calc R . . . .
C26 C 1.0914(4) 0.3717(5) 0.3411(4) 0.0540(16) Uani 1 1 d . . . . .
H26 H 1.121825 0.374646 0.290527 0.065 Uiso 1 1 calc R . . . .
C27 C 1.1489(4) 0.3501(4) 0.4182(4) 0.0536(15) Uani 1 1 d . . . . .
H27 H 1.217875 0.337968 0.419305 0.064 Uiso 1 1 calc R . . . .
C28 C 1.1065(4) 0.3464(4) 0.4906(4) 0.0490(15) Uani 1 1 d . . . . .
H28 H 1.146405 0.331936 0.542083 0.059 Uiso 1 1 calc R . . . .
C29 C 1.0030(4) 0.3639(4) 0.4915(4) 0.0433(13) Uani 1 1 d . . . . .
C30 C 0.9566(4) 0.3630(4) 0.5649(4) 0.0458(14) Uani 1 1 d . . . . .
C31 C 0.8555(4) 0.3799(4) 0.5645(3) 0.0426(13) Uani 1 1 d . . . . .
C32 C 0.8069(4) 0.3779(4) 0.6391(4) 0.0479(14) Uani 1 1 d . . . . .
H32 H 0.844474 0.364363 0.692013 0.057 Uiso 1 1 calc R . . . .
C33 C 0.7086(4) 0.3947(4) 0.6363(4) 0.0494(14) Uani 1 1 d . . . . .
H33 H 0.678038 0.392846 0.686903 0.059 Uiso 1 1 calc R . . . .
C34 C 0.6513(4) 0.4151(4) 0.5587(3) 0.0452(13) Uani 1 1 d . . . . .
H34 H 0.582452 0.427775 0.557551 0.054 Uiso 1 1 calc R . . . .
C35 C 0.6932(4) 0.4167(4) 0.4860(3) 0.0419(12) Uani 1 1 d . . . . .
H35 H 0.652911 0.429987 0.434265 0.050 Uiso 1 1 calc R . . . .
C36 C 0.7966(3) 0.3990(4) 0.4848(3) 0.0385(12) Uani 1 1 d . . . . .
C37 C 0.6602(4) 0.1588(4) 0.3055(4) 0.0433(13) Uani 1 1 d . . . . .
H37 H 0.726440 0.135960 0.293443 0.052 Uiso 1 1 calc R . . . .
C38 C 0.6427(4) 0.1366(5) 0.3934(4) 0.0527(15) Uani 1 1 d . . . . .
H38A H 0.578360 0.160285 0.405405 0.079 Uiso 1 1 calc GR . . . .
H38B H 0.697719 0.169544 0.437884 0.079 Uiso 1 1 calc GR . . . .
H38C H 0.640681 0.065253 0.394337 0.079 Uiso 1 1 calc GR . . . .
C39 C 0.5767(5) 0.1142(5) 0.2322(5) 0.0681(18) Uani 1 1 d . . . . .
H39A H 0.591077 0.134046 0.177229 0.102 Uiso 1 1 calc GR . . . .
H39B H 0.512117 0.137446 0.244068 0.102 Uiso 1 1 calc GR . . . .
H39C H 0.573106 0.042215 0.228091 0.102 Uiso 1 1 calc GR . . . .
O6 O 0.7845(3) 0.2703(3) 0.2068(2) 0.0447(9) Uani 1 1 d D . . . .
C40 C 0.8198(15) 0.2822(18) 0.1249(10) 0.056(7) Uani 0.474(17) 1 d D U P B 1
H40 H 0.830407 0.353729 0.119624 0.067 Uiso 0.474(17) 1 calc R . P B 1
C41 C 0.9203(10) 0.2362(18) 0.1313(11) 0.095(8) Uani 0.474(17) 1 d D U P B 1
H41A H 0.908709 0.165070 0.131351 0.142 Uiso 0.474(17) 1 calc GR . P B 1
H41B H 0.964203 0.265550 0.185347 0.142 Uiso 0.474(17) 1 calc GR . P B 1
H41C H 0.952827 0.248492 0.081416 0.142 Uiso 0.474(17) 1 calc GR . P B 1
C42 C 0.7444(13) 0.2344(13) 0.0551(10) 0.059(5) Uani 0.474(17) 1 d D U P B 1
H42A H 0.761655 0.249541 -0.000551 0.071 Uiso 0.474(17) 1 calc GR . P B 1
H42B H 0.678544 0.258021 0.062420 0.071 Uiso 0.474(17) 1 calc GR . P B 1
H42C H 0.741453 0.163020 0.055654 0.071 Uiso 0.474(17) 1 calc GR . P B 1
C40A C 0.7939(15) 0.2809(19) 0.1162(9) 0.063(7) Uani 0.526(17) 1 d D U P B 2
H40A H 0.740807 0.322744 0.092679 0.076 Uiso 0.526(17) 1 calc R . P B 2
C41A C 0.8980(12) 0.3295(13) 0.1116(10) 0.085(6) Uani 0.526(17) 1 d D U P B 2
H41D H 0.909094 0.322585 0.050932 0.128 Uiso 0.526(17) 1 calc GR . P B 2
H41E H 0.950006 0.297565 0.146224 0.128 Uiso 0.526(17) 1 calc GR . P B 2
H41F H 0.901677 0.399581 0.134802 0.128 Uiso 0.526(17) 1 calc GR . P B 2
C42A C 0.7783(17) 0.1844(18) 0.0658(12) 0.114(9) Uani 0.526(17) 1 d D U P B 2
H42D H 0.765598 0.190821 0.003695 0.137 Uiso 0.526(17) 1 calc GR . P B 2
H42E H 0.720122 0.147876 0.081165 0.137 Uiso 0.526(17) 1 calc GR . P B 2
H42F H 0.838663 0.148947 0.078349 0.137 Uiso 0.526(17) 1 calc GR . P B 2
C43 C 0.3957(4) 0.3312(5) 0.1914(4) 0.0558(16) Uani 1 1 d . . . . .
H43A H 0.461210 0.317555 0.223943 0.067 Uiso 1 1 calc R . . . .
H43B H 0.366850 0.270237 0.152608 0.067 Uiso 1 1 calc R . . . .
C44 C 0.3269(6) 0.3587(5) 0.2531(4) 0.073(2) Uani 1 1 d . . . . .
H44A H 0.260564 0.367918 0.220822 0.110 Uiso 1 1 calc GR . . . .
H44B H 0.354251 0.420207 0.290273 0.110 Uiso 1 1 calc GR . . . .
H44C H 0.319854 0.306320 0.289286 0.110 Uiso 1 1 calc GR . . . .
C45 C -0.0386(4) -0.0968(4) 0.0067(3) 0.0406(12) Uani 1 1 d . . . . .
C46 C -0.0732(4) -0.0500(4) -0.0643(3) 0.0428(13) Uani 1 1 d . . . . .
C47 C -0.0387(4) 0.0456(4) -0.0731(3) 0.0396(12) Uani 1 1 d . . . . .
C48 C -0.0755(4) 0.0952(4) -0.1441(4) 0.0489(14) Uani 1 1 d . . . . .
H48 H -0.128177 0.063133 -0.187757 0.059 Uiso 1 1 calc R . . . .
C49 C -0.0373(5) 0.1875(4) -0.1514(4) 0.0509(14) Uani 1 1 d . . . . .
H49 H -0.063764 0.219131 -0.199332 0.061 Uiso 1 1 calc R . . . .
C50 C 0.0402(4) 0.2352(4) -0.0887(4) 0.0503(14) Uani 1 1 d . . . . .
H50 H 0.068461 0.298320 -0.095509 0.060 Uiso 1 1 calc R . . . .
C51 C 0.0764(4) 0.1933(4) -0.0179(4) 0.0502(14) Uani 1 1 d . . . . .
H51 H 0.127800 0.228628 0.025190 0.060 Uiso 1 1 calc R . . . .
O8 O 0.2251(3) 0.4119(3) 0.0535(3) 0.0423(9) Uani 1 1 d D . . . .
C52 C 0.1444(11) 0.4595(12) 0.0829(13) 0.078(6) Uani 0.538(19) 1 d D . P C 1
H52A H 0.126796 0.430219 0.133755 0.093 Uiso 0.538(19) 1 calc R . P C 1
H52B H 0.084717 0.447181 0.036348 0.093 Uiso 0.538(19) 1 calc R . P C 1
C53 C 0.1653(11) 0.5621(12) 0.1069(10) 0.075(5) Uani 0.538(19) 1 d D . P C 1
H53A H 0.184955 0.591631 0.057612 0.090 Uiso 0.538(19) 1 calc GR . P C 1
H53B H 0.220532 0.575127 0.156403 0.090 Uiso 0.538(19) 1 calc GR . P C 1
H53C H 0.104860 0.590862 0.123316 0.090 Uiso 0.538(19) 1 calc GR . P C 1
H8 H 0.224(4) 0.418(4) 0.004(3) 0.025(14) Uiso 1 1 d . . . . .
C52A C 0.1779(15) 0.4984(13) 0.0830(18) 0.089(8) Uani 0.462(19) 1 d D . P C 2
H52C H 0.219937 0.533096 0.136825 0.107 Uiso 0.462(19) 1 calc R . P C 2
H52D H 0.175406 0.543364 0.038239 0.107 Uiso 0.462(19) 1 calc R . P C 2
C53A C 0.0779(14) 0.4774(14) 0.1000(13) 0.090(7) Uani 0.462(19) 1 d D . P C 2
H53D H 0.073527 0.414289 0.122653 0.108 Uiso 0.462(19) 1 calc GR . P C 2
H53E H 0.029727 0.473828 0.045904 0.108 Uiso 0.462(19) 1 calc GR . P C 2
H53F H 0.061884 0.529782 0.143012 0.108 Uiso 0.462(19) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O1 2.417(3) . ?
La1 Cl1 2.7684(13) . ?
La1 Cl2 2.8653(11) . ?
La1 Cl2 2.8796(12) 2_665 ?
La1 Cl3 2.8347(12) . ?
La1 O4 2.425(3) . ?
La1 O7 2.501(4) . ?
Br1 C9 1.892(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 P1 1.792(5) . ?
C1 C2 1.508(7) . ?
O1 P1 1.478(3) . ?
P1 O3 1.572(8) . ?
P1 O3A 1.571(11) . ?
P1 O2 1.545(4) . ?
O3 C19 1.421(13) . ?
C19 H19 1.0000 . ?
C19 C20 1.447(19) . ?
C19 C21 1.518(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O3A C19A 1.392(16) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.42(2) . ?
C19A C21A 1.501(17) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
Br2 C30 1.904(5) . ?
C2 C3 1.412(8) . ?
C2 C15 1.394(7) . ?
O2 C16 1.454(7) . ?
P2 O4 1.487(3) . ?
P2 O5 1.546(3) . ?
P2 C22 1.780(5) . ?
P2 O6 1.562(4) . ?
C3 C4 1.423(8) . ?
C3 C8 1.440(7) . ?
Br3 C46 1.899(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(8) . ?
O5 C37 1.471(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.336(9) . ?
C9 C8 1.392(8) . ?
C9 C10 1.402(8) . ?
C8 C7 1.428(8) . ?
O7 H7 0.70(7) . ?
O7 C43 1.444(6) . ?
C7 H7A 0.9500 . ?
C10 C11 1.422(8) . ?
C10 C15 1.432(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.344(9) . ?
C12 C13 1.411(8) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.344(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.429(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.459(9) . ?
C16 C18 1.475(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(6) . ?
C23 C24 1.404(7) . ?
C23 C36 1.408(7) . ?
C24 C25 1.412(7) . ?
C24 C29 1.442(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.352(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.429(7) . ?
C29 C30 1.392(8) . ?
C30 C31 1.392(7) . ?
C31 C32 1.428(8) . ?
C31 C36 1.439(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.351(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.349(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.429(7) . ?
C37 H37 1.0000 . ?
C37 C38 1.498(7) . ?
C37 C39 1.517(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O6 C40 1.460(13) . ?
O6 C40A 1.470(13) . ?
C40 H40 1.0000 . ?
C40 C41 1.52(2) . ?
C40 C42 1.434(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40A H40A 1.0000 . ?
C40A C41A 1.53(2) . ?
C40A C42A 1.44(2) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.470(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.390(7) . ?
C45 C47 1.433(7) 2 ?
C45 C51 1.430(7) 2 ?
C46 C47 1.396(7) . ?
C47 C48 1.420(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.355(8) . ?
C51 H51 0.9500 . ?
O8 C52 1.409(12) . ?
O8 H8 0.79(5) . ?
O8 C52A 1.440(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.410(16) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.428(16) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?

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 La1 Cl1 76.81(8) . . ?
O1 La1 Cl2 72.85(8) . . ?
O1 La1 Cl2 123.12(8) . 2_665 ?
O1 La1 Cl3 78.70(9) . . ?
O1 La1 O4 145.48(10) . . ?
O1 La1 O7 124.15(13) . . ?
Cl1 La1 Cl2 118.14(4) . . ?
Cl1 La1 Cl2 159.74(4) . 2_665 ?
Cl1 La1 Cl3 102.18(4) . . ?
Cl2 La1 Cl2 75.19(4) . 2_665 ?
Cl3 La1 Cl2 80.34(3) . 2_665 ?
Cl3 La1 Cl2 122.19(3) . . ?
O4 La1 Cl1 80.51(8) . . ?
O4 La1 Cl2 80.04(8) . 2_665 ?
O4 La1 Cl2 141.52(8) . . ?
O4 La1 Cl3 81.09(8) . . ?
O4 La1 O7 77.36(11) . . ?
O7 La1 Cl1 82.33(10) . . ?
O7 La1 Cl2 72.81(9) . . ?
O7 La1 Cl2 87.92(10) . 2_665 ?
O7 La1 Cl3 156.95(10) . . ?
H1A C1 H1B 107.1 . . ?
P1 C1 H1A 107.6 . . ?
P1 C1 H1B 107.6 . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
C2 C1 P1 118.7(4) . . ?
P1 O1 La1 152.06(19) . . ?
O1 P1 C1 111.7(2) . . ?
O1 P1 O3 107.9(6) . . ?
O1 P1 O3A 119.3(7) . . ?
O1 P1 O2 114.3(2) . . ?
O3 P1 C1 104.0(6) . . ?
O3A P1 C1 110.2(8) . . ?
O2 P1 C1 108.0(2) . . ?
O2 P1 O3 110.4(7) . . ?
O2 P1 O3A 91.5(9) . . ?
C19 O3 P1 125.9(11) . . ?
O3 C19 H19 107.9 . . ?
O3 C19 C20 115.4(13) . . ?
O3 C19 C21 104.7(12) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 112.8(13) . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19A O3A P1 125.2(13) . . ?
O3A C19A H19A 99.8 . . ?
O3A C19A C20A 122(2) . . ?
O3A C19A C21A 109.5(17) . . ?
C20A C19A H19A 99.8 . . ?
C20A C19A C21A 119.8(16) . . ?
C21A C19A H19A 99.8 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C3 C2 C1 119.0(5) . . ?
C15 C2 C1 121.1(5) . . ?
C15 C2 C3 119.9(5) . . ?
C16 O2 P1 126.7(4) . . ?
O4 P2 O5 113.45(18) . . ?
O4 P2 C22 110.4(2) . . ?
O4 P2 O6 112.06(19) . . ?
O5 P2 C22 104.8(2) . . ?
O5 P2 O6 105.5(2) . . ?
O6 P2 C22 110.3(2) . . ?
La1 Cl2 La1 104.81(4) . 2_665 ?
C2 C3 C4 122.5(5) . . ?
C2 C3 C8 119.7(5) . . ?
C4 C3 C8 117.8(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
P2 O4 La1 146.3(2) . . ?
C37 O5 P2 128.9(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C8 C9 Br1 119.0(4) . . ?
C8 C9 C10 122.6(5) . . ?
C10 C9 Br1 118.4(4) . . ?
C9 C8 C3 118.7(5) . . ?
C9 C8 C7 123.8(5) . . ?
C7 C8 C3 117.5(6) . . ?
La1 O7 H7 119(6) . . ?
C43 O7 La1 129.4(3) . . ?
C43 O7 H7 111(6) . . ?
C6 C7 C8 122.4(6) . . ?
C6 C7 H7A 118.8 . . ?
C8 C7 H7A 118.8 . . ?
C9 C10 C11 122.7(5) . . ?
C9 C10 C15 117.7(5) . . ?
C11 C10 C15 119.6(5) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C2 C15 C10 121.3(5) . . ?
C2 C15 C14 122.6(5) . . ?
C14 C15 C10 116.2(5) . . ?
O2 C16 H16 108.7 . . ?
O2 C16 C17 110.8(6) . . ?
O2 C16 C18 106.8(6) . . ?
C17 C16 H16 108.7 . . ?
C17 C16 C18 113.1(6) . . ?
C18 C16 H16 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C22 H22A 107.9 . . ?
P2 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 P2 117.6(4) . . ?
C23 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 C36 120.6(4) . . ?
C36 C23 C22 118.8(4) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 C29 119.7(5) . . ?
C25 C24 C29 118.1(5) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 117.8(5) . . ?
C30 C29 C24 118.6(5) . . ?
C30 C29 C28 123.6(5) . . ?
C29 C30 Br2 118.3(4) . . ?
C29 C30 C31 122.8(5) . . ?
C31 C30 Br2 118.8(4) . . ?
C30 C31 C32 123.2(5) . . ?
C30 C31 C36 118.6(5) . . ?
C32 C31 C36 118.2(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(5) . . ?
C36 C35 H35 119.1 . . ?
C23 C36 C31 119.7(4) . . ?
C23 C36 C35 122.7(4) . . ?
C35 C36 C31 117.6(5) . . ?
O5 C37 H37 109.8 . . ?
O5 C37 C38 105.8(4) . . ?
O5 C37 C39 108.0(4) . . ?
C38 C37 H37 109.8 . . ?
C38 C37 C39 113.6(5) . . ?
C39 C37 H37 109.8 . . ?
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 . . ?
C40 O6 P2 127.8(11) . . ?
C40A O6 P2 119.1(9) . . ?
O6 C40 H40 109.9 . . ?
O6 C40 C41 104.8(14) . . ?
C41 C40 H40 109.9 . . ?
C42 C40 O6 108.0(13) . . ?
C42 C40 H40 109.9 . . ?
C42 C40 C41 114.1(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
O6 C40A H40A 109.2 . . ?
O6 C40A C41A 110.3(13) . . ?
C41A C40A H40A 109.2 . . ?
C42A C40A O6 108.2(16) . . ?
C42A C40A H40A 109.2 . . ?
C42A C40A C41A 110.6(15) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
O7 C43 H43A 109.4 . . ?
O7 C43 H43B 109.4 . . ?
O7 C43 C44 111.4(5) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 118.5(5) . 2 ?
C46 C45 C51 123.7(5) . 2 ?
C51 C45 C47 117.8(5) 2 2 ?
C45 C46 Br3 118.6(4) . . ?
C45 C46 C47 123.4(5) . . ?
C47 C46 Br3 118.0(4) . . ?
C46 C47 C45 118.1(5) . 2 ?
C46 C47 C48 123.9(5) . . ?
C48 C47 C45 118.0(5) . 2 ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(5) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(6) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C45 C51 H51 119.4 2 . ?
C50 C51 C45 121.2(5) . 2 ?
C50 C51 H51 119.4 . . ?
C52 O8 H8 108(4) . . ?
C52A O8 H8 101(4) . . ?
O8 C52 H52A 108.8 . . ?
O8 C52 H52B 108.8 . . ?
O8 C52 C53 113.9(13) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C52A H52C 108.9 . . ?
O8 C52A H52D 108.9 . . ?
H52C C52A H52D 107.7 . . ?
C53A C52A O8 113.5(15) . . ?
C53A C52A H52C 108.9 . . ?
C53A C52A H52D 108.9 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
