# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 1884676'
_audit_update_record             
;
2019-01-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Dy O12 P2, 3(Cl), 2(H2 O)'
_chemical_formula_sum            'C38 H58 Cl3 Dy O14 P2'
_chemical_formula_weight         1069.63

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'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   30.906(2)
_cell_length_b                   20.3398(15)
_cell_length_c                   7.5421(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4741.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9538
_cell_measurement_theta_min      2.212
_cell_measurement_theta_max      30.512

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.871
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31242
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4663
_reflns_number_gt                4384
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0001P)²+192.6310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4663
_refine_ls_number_parameters     321
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.994
_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
Dy1 Dy 0.500000 0.15760(3) 0.250000 0.01694(18) Uani 1 2 d S T P . .
Cl1 Cl 0.42915(9) 0.07044(12) 0.7578(5) 0.0409(7) Uani 1 1 d . . . . .
Cl2 Cl 0.49509(19) 0.3050(2) 0.6988(6) 0.0295(11) Uani 0.5 1 d . . P . .
P1 P 0.39346(7) 0.21561(12) 0.4242(3) 0.0183(5) Uani 1 1 d . . . . .
O1 O 0.4375(3) 0.1937(6) 0.3774(10) 0.056(3) Uani 1 1 d . . . . .
O2 O 0.3580(3) 0.1642(4) 0.3761(10) 0.0416(19) Uani 1 1 d D U . . .
O3 O 0.3799(3) 0.2803(3) 0.3351(9) 0.0333(18) Uani 1 1 d D . . . .
O1W O 0.4683(3) 0.1879(4) -0.0243(11) 0.046(2) Uani 1 1 d . . . . .
H1WA H 0.476725 0.226328 -0.051754 0.068 Uiso 1 1 d R U . . .
H1WB H 0.476225 0.160898 -0.104003 0.068 Uiso 1 1 d R U . . .
O2W O 0.4890(4) 0.2756(6) 0.270(3) 0.032(4) Uani 0.5 1 d . . P . .
H2WA H 0.485353 0.291807 0.166895 0.048 Uiso 0.5 1 d R U P . .
H2WB H 0.466633 0.282957 0.332466 0.048 Uiso 0.5 1 d R U P . .
O3W O 0.4537(4) 0.0711(6) 0.1290(16) 0.021(3) Uani 0.5 1 d . U P . .
H3WA H 0.466411 0.034234 0.138771 0.032 Uiso 0.5 1 d R U P . .
H3WB H 0.448680 0.078934 0.020201 0.032 Uiso 0.5 1 d R U P . .
O4W O 0.5506(5) 0.0768(6) 0.1777(18) 0.028(3) Uani 0.5 1 d . . P . .
H4WA H 0.544726 0.042048 0.235429 0.042 Uiso 0.5 1 d R U P . .
H4WB H 0.549286 0.068858 0.067219 0.042 Uiso 0.5 1 d R U P . .
O5W O 0.4909(4) 0.0710(6) 0.4604(17) 0.022(3) Uani 0.5 1 d . . P . .
H5WA H 0.464136 0.066879 0.484352 0.033 Uiso 0.5 1 d R U P . .
H5WB H 0.500346 0.035359 0.416352 0.033 Uiso 0.5 1 d R U P . .
O6W O 0.4775(6) 0.3709(9) 0.444(2) 0.051(5) Uani 0.5 1 d . U P A 1
H6WA H 0.457566 0.393238 0.492944 0.076 Uiso 0.5 1 d R U P A 1
H6WB H 0.499747 0.370727 0.510453 0.076 Uiso 0.5 1 d R U P A 1
O7WA O 0.5185(19) 0.491(4) 0.962(10) 0.147(18) Uani 0.29 1 d . U P B 1
O7WB O 0.522(2) 0.497(4) 0.748(15) 0.140(19) Uani 0.21 1 d . U P C 2
C1 C 0.3873(3) 0.2310(4) 0.6542(12) 0.0173(17) Uani 1 1 d . U . . .
H1A H 0.392519 0.189335 0.718409 0.021 Uiso 1 1 calc R U . . .
H1B H 0.410253 0.262229 0.690755 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3443(3) 0.2584(4) 0.7145(10) 0.0158(16) Uani 1 1 d . U . . .
C3 C 0.3378(3) 0.3274(4) 0.7234(11) 0.0184(17) Uani 1 1 d . U . . .
C4 C 0.3694(3) 0.3742(5) 0.6659(13) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.396532 0.359241 0.622509 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3611(4) 0.4397(5) 0.6726(16) 0.040(3) Uani 1 1 d . . . . .
H5A H 0.381670 0.469702 0.625596 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3222(5) 0.4643(5) 0.748(2) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.317391 0.510294 0.755861 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2921(4) 0.4216(5) 0.8100(15) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.266520 0.438400 0.862973 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2978(3) 0.3525(5) 0.7976(12) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.2658(3) 0.3088(5) 0.8513(14) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.239839 0.325174 0.901953 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2713(3) 0.2414(5) 0.8318(13) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.2365(3) 0.1973(6) 0.8754(15) 0.036(3) Uani 1 1 d . . . . .
H11A H 0.209864 0.214621 0.917738 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2411(4) 0.1322(6) 0.8569(16) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.217740 0.103712 0.885474 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2807(4) 0.1058(5) 0.7949(14) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.283566 0.059558 0.782632 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3143(3) 0.1449(4) 0.7528(15) 0.027(2) Uani 1 1 d . . . . .
H14A H 0.340672 0.125698 0.713520 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3110(3) 0.2150(4) 0.7665(13) 0.0200(17) Uani 1 1 d . U . . .
C16 C 0.3526(6) 0.1353(7) 0.2043(16) 0.034(3) Uani 0.7 1 d D U P D 1
H16A H 0.380110 0.137628 0.137556 0.040 Uiso 0.7 1 calc R U P D 1
H16B H 0.330277 0.159774 0.136853 0.040 Uiso 0.7 1 calc R U P D 1
C17 C 0.3392(8) 0.0662(7) 0.225(2) 0.039(4) Uani 0.7 1 d D U P D 1
H17A H 0.335488 0.046198 0.107806 0.059 Uiso 0.7 1 calc R U P D 1
H17B H 0.361534 0.042169 0.290874 0.059 Uiso 0.7 1 calc R U P D 1
H17C H 0.311836 0.064255 0.290172 0.059 Uiso 0.7 1 calc R U P D 1
C16' C 0.3569(14) 0.0942(7) 0.350(5) 0.038(4) Uani 0.3 1 d D U P D 2
H16C H 0.336346 0.073964 0.434682 0.045 Uiso 0.3 1 calc R U P D 2
H16D H 0.385952 0.075392 0.372148 0.045 Uiso 0.3 1 calc R U P D 2
C17' C 0.3434(19) 0.0798(17) 0.168(5) 0.035(6) Uani 0.3 1 d D U P D 2
H17D H 0.342661 0.032073 0.150077 0.052 Uiso 0.3 1 calc R U P D 2
H17E H 0.314522 0.098112 0.147092 0.052 Uiso 0.3 1 calc R U P D 2
H17F H 0.364005 0.099536 0.084713 0.052 Uiso 0.3 1 calc R U P D 2
C18 C 0.3869(6) 0.3034(7) 0.1572(16) 0.066(4) Uani 1 1 d D U . . .
H18A H 0.415378 0.287547 0.115509 0.079 Uiso 1 1 calc R U . . .
H18B H 0.364455 0.284276 0.078792 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3856(6) 0.3721(6) 0.1428(18) 0.065(4) Uani 1 1 d D U . . .
H19A H 0.390516 0.384826 0.019128 0.098 Uiso 1 1 calc R U . . .
H19B H 0.357157 0.388071 0.181177 0.098 Uiso 1 1 calc R U . . .
H19C H 0.408110 0.391343 0.217915 0.098 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
Dy1 O1 2.279(7) . ?
Dy1 O1 2.279(7) 4_655 ?
Dy1 O4W 2.333(13) 4_655 ?
Dy1 O4W 2.333(13) . ?
Dy1 O1W 2.370(7) 4_655 ?
Dy1 O1W 2.370(7) . ?
Dy1 O5W 2.387(12) 4_655 ?
Dy1 O5W 2.387(12) . ?
Dy1 O2W 2.429(12) 4_655 ?
Dy1 O2W 2.429(12) . ?
Dy1 O3W 2.444(13) 4_655 ?
Dy1 O3W 2.444(12) . ?
Cl2 Cl2 0.830(9) 4_656 ?
P1 O1 1.475(8) . ?
P1 O3 1.537(7) . ?
P1 O2 1.557(8) . ?
P1 C1 1.773(9) . ?
O2 C16 1.434(12) . ?
O2 C16' 1.439(13) . ?
O3 C18 1.438(11) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W O2W 0.74(2) 4_655 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W O4W 1.469(18) 4_655 ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8500 . ?
O4W O5W 1.656(18) 4_655 ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
O7WA O7WA 1.33(11) 5_667 ?
O7WB O7WB 1.37(15) 4_656 ?
C1 C2 1.511(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C15 1.412(12) . ?
C2 C3 1.420(12) . ?
C3 C4 1.430(13) . ?
C3 C8 1.451(12) . ?
C4 C5 1.358(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.421(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.354(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.420(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(14) . ?
C9 C10 1.388(14) . ?
C9 H9A 0.9500 . ?
C10 C15 1.425(12) . ?
C10 C11 1.440(14) . ?
C11 C12 1.339(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.416(16) . ?
C12 H12A 0.9500 . ?
C13 C14 1.347(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.434(12) . ?
C14 H14A 0.9500 . ?
C16 C17 1.473(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16' C17' 1.47(5) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 C19 1.402(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 Dy1 O1 142.5(6) . 4_655 ?
O1 Dy1 O4W 63.9(5) . 4_655 ?
O1 Dy1 O4W 153.3(5) 4_655 4_655 ?
O1 Dy1 O4W 153.3(5) . . ?
O1 Dy1 O4W 63.9(5) 4_655 . ?
O4W Dy1 O4W 90.5(7) 4_655 . ?
O1 Dy1 O1W 84.2(3) . 4_655 ?
O1 Dy1 O1W 86.2(3) 4_655 4_655 ?
O4W Dy1 O1W 104.8(4) 4_655 4_655 ?
O4W Dy1 O1W 96.3(4) . 4_655 ?
O1 Dy1 O1W 86.2(3) . . ?
O1 Dy1 O1W 84.2(3) 4_655 . ?
O4W Dy1 O1W 96.3(4) 4_655 . ?
O4W Dy1 O1W 104.8(4) . . ?
O1W Dy1 O1W 149.9(4) 4_655 . ?
O1 Dy1 O5W 128.2(4) . 4_655 ?
O1 Dy1 O5W 81.8(4) 4_655 4_655 ?
O4W Dy1 O5W 73.4(5) 4_655 4_655 ?
O4W Dy1 O5W 41.1(4) . 4_655 ?
O1W Dy1 O5W 136.3(3) 4_655 4_655 ?
O1W Dy1 O5W 70.1(4) . 4_655 ?
O1 Dy1 O5W 81.8(4) . . ?
O1 Dy1 O5W 128.2(4) 4_655 . ?
O4W Dy1 O5W 41.1(4) 4_655 . ?
O4W Dy1 O5W 73.4(5) . . ?
O1W Dy1 O5W 70.1(4) 4_655 . ?
O1W Dy1 O5W 136.3(4) . . ?
O5W Dy1 O5W 84.9(6) 4_655 . ?
O1 Dy1 O2W 80.0(4) . 4_655 ?
O1 Dy1 O2W 62.4(4) 4_655 4_655 ?
O4W Dy1 O2W 143.6(4) 4_655 4_655 ?
O4W Dy1 O2W 126.0(4) . 4_655 ?
O1W Dy1 O2W 74.9(5) 4_655 4_655 ?
O1W Dy1 O2W 75.4(5) . 4_655 ?
O5W Dy1 O2W 132.2(5) 4_655 4_655 ?
O5W Dy1 O2W 141.8(5) . 4_655 ?
O1 Dy1 O2W 62.4(4) . . ?
O1 Dy1 O2W 80.0(4) 4_655 . ?
O4W Dy1 O2W 126.0(4) 4_655 . ?
O4W Dy1 O2W 143.6(4) . . ?
O1W Dy1 O2W 75.4(5) 4_655 . ?
O1W Dy1 O2W 74.9(5) . . ?
O5W Dy1 O2W 141.8(5) 4_655 . ?
O5W Dy1 O2W 132.2(5) . . ?
O2W Dy1 O2W 17.6(5) 4_655 . ?
O1 Dy1 O3W 124.8(4) . 4_655 ?
O1 Dy1 O3W 83.9(4) 4_655 4_655 ?
O4W Dy1 O3W 78.4(4) 4_655 4_655 ?
O4W Dy1 O3W 35.7(4) . 4_655 ?
O1W Dy1 O3W 67.6(4) 4_655 4_655 ?
O1W Dy1 O3W 139.0(4) . 4_655 ?
O5W Dy1 O3W 69.4(4) 4_655 4_655 ?
O5W Dy1 O3W 44.8(4) . 4_655 ?
O2W Dy1 O3W 130.7(5) 4_655 4_655 ?
O2W Dy1 O3W 140.4(5) . 4_655 ?
O1 Dy1 O3W 83.8(4) . . ?
O1 Dy1 O3W 124.8(4) 4_655 . ?
O4W Dy1 O3W 35.7(4) 4_655 . ?
O4W Dy1 O3W 78.4(4) . . ?
O1W Dy1 O3W 139.0(4) 4_655 . ?
O1W Dy1 O3W 67.6(4) . . ?
O5W Dy1 O3W 44.8(4) 4_655 . ?
O5W Dy1 O3W 69.4(4) . . ?
O2W Dy1 O3W 140.4(5) 4_655 . ?
O2W Dy1 O3W 130.7(5) . . ?
O3W Dy1 O3W 87.9(6) 4_655 . ?
O1 P1 O3 114.0(5) . . ?
O1 P1 O2 113.0(6) . . ?
O3 P1 O2 106.3(5) . . ?
O1 P1 C1 112.7(4) . . ?
O3 P1 C1 104.3(4) . . ?
O2 P1 C1 105.7(4) . . ?
P1 O1 Dy1 168.6(5) . . ?
C16 O2 P1 124.6(8) . . ?
C16' O2 P1 135.4(18) . . ?
C18 O3 P1 130.2(8) . . ?
Dy1 O1W H1WA 109.0 . . ?
Dy1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
O2W O2W Dy1 81.2(3) 4_655 . ?
O2W O2W H2WA 75.9 4_655 . ?
Dy1 O2W H2WA 110.2 . . ?
O2W O2W H2WB 165.2 4_655 . ?
Dy1 O2W H2WB 108.8 . . ?
H2WA O2W H2WB 109.5 . . ?
O4W O3W Dy1 68.0(8) 4_655 . ?
O4W O3W H3WA 91.5 4_655 . ?
Dy1 O3W H3WA 109.4 . . ?
O4W O3W H3WB 157.9 4_655 . ?
Dy1 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
O3W O4W O5W 123.2(13) 4_655 4_655 ?
O3W O4W Dy1 76.3(8) 4_655 . ?
O5W O4W Dy1 71.2(7) 4_655 . ?
O3W O4W H4WA 53.6 4_655 . ?
O5W O4W H4WA 95.6 4_655 . ?
Dy1 O4W H4WA 108.8 . . ?
O3W O4W H4WB 162.6 4_655 . ?
O5W O4W H4WB 48.1 4_655 . ?
Dy1 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 109.5 . . ?
O4W O5W Dy1 67.7(6) 4_655 . ?
O4W O5W H5WA 52.3 4_655 . ?
Dy1 O5W H5WA 109.2 . . ?
O4W O5W H5WB 94.7 4_655 . ?
Dy1 O5W H5WB 109.2 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
C2 C1 P1 117.0(6) . . ?
C2 C1 H1A 108.1 . . ?
P1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
P1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C15 C2 C3 120.1(8) . . ?
C15 C2 C1 119.8(8) . . ?
C3 C2 C1 120.1(8) . . ?
C2 C3 C4 123.2(8) . . ?
C2 C3 C8 119.1(8) . . ?
C4 C3 C8 117.7(8) . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 121.3(11) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 119.6(10) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 121.8(10) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C9 C8 C7 121.8(9) . . ?
C9 C8 C3 119.6(9) . . ?
C7 C8 C3 118.6(9) . . ?
C10 C9 C8 120.9(9) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C15 120.9(9) . . ?
C9 C10 C11 119.9(9) . . ?
C15 C10 C11 119.1(9) . . ?
C12 C11 C10 120.9(10) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 120.1(10) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 121.5(10) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 120.9(9) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C2 C15 C10 119.2(8) . . ?
C2 C15 C14 123.2(8) . . ?
C10 C15 C14 117.6(9) . . ?
O2 C16 C17 109.2(11) . . ?
O2 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
O2 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
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 . . ?
O2 C16' C17' 109(3) . . ?
O2 C16' H16C 109.8 . . ?
C17' C16' H16C 109.8 . . ?
O2 C16' H16D 109.8 . . ?
C17' C16' H16D 109.8 . . ?
H16C C16' H16D 108.2 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 O3 113.1(12) . . ?
C19 C18 H18A 108.9 . . ?
O3 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
O3 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Dy1 -65(4) . . . . ?
O2 P1 O1 Dy1 56(4) . . . . ?
C1 P1 O1 Dy1 176(4) . . . . ?
O1 P1 O2 C16 -53.1(12) . . . . ?
O3 P1 O2 C16 72.7(11) . . . . ?
C1 P1 O2 C16 -176.9(11) . . . . ?
O1 P1 O2 C16' 24(2) . . . . ?
O3 P1 O2 C16' 150(2) . . . . ?
C1 P1 O2 C16' -100(2) . . . . ?
O1 P1 O3 C18 41.0(14) . . . . ?
O2 P1 O3 C18 -84.2(13) . . . . ?
C1 P1 O3 C18 164.3(12) . . . . ?
O1 P1 C1 C2 175.8(8) . . . . ?
O3 P1 C1 C2 51.6(8) . . . . ?
O2 P1 C1 C2 -60.2(8) . . . . ?
P1 C1 C2 C15 91.0(9) . . . . ?
P1 C1 C2 C3 -90.6(9) . . . . ?
C15 C2 C3 C4 -177.2(9) . . . . ?
C1 C2 C3 C4 4.5(13) . . . . ?
C15 C2 C3 C8 4.2(13) . . . . ?
C1 C2 C3 C8 -174.2(8) . . . . ?
C2 C3 C4 C5 178.1(10) . . . . ?
C8 C3 C4 C5 -3.3(15) . . . . ?
C3 C4 C5 C6 4.6(19) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 -176.1(12) . . . . ?
C6 C7 C8 C3 2.6(17) . . . . ?
C2 C3 C8 C9 -2.8(13) . . . . ?
C4 C3 C8 C9 178.5(9) . . . . ?
C2 C3 C8 C7 178.4(9) . . . . ?
C4 C3 C8 C7 -0.3(13) . . . . ?
C7 C8 C9 C10 177.5(10) . . . . ?
C3 C8 C9 C10 -1.2(15) . . . . ?
C8 C9 C10 C15 3.9(16) . . . . ?
C8 C9 C10 C11 -175.1(10) . . . . ?
C9 C10 C11 C12 179.7(11) . . . . ?
C15 C10 C11 C12 0.7(17) . . . . ?
C10 C11 C12 C13 0.4(19) . . . . ?
C11 C12 C13 C14 -0.2(18) . . . . ?
C12 C13 C14 C15 -1.1(17) . . . . ?
C3 C2 C15 C10 -1.6(13) . . . . ?
C1 C2 C15 C10 176.8(8) . . . . ?
C3 C2 C15 C14 176.8(9) . . . . ?
C1 C2 C15 C14 -4.9(14) . . . . ?
C9 C10 C15 C2 -2.5(15) . . . . ?
C11 C10 C15 C2 176.5(9) . . . . ?
C9 C10 C15 C14 179.1(10) . . . . ?
C11 C10 C15 C14 -1.9(15) . . . . ?
C13 C14 C15 C2 -176.2(10) . . . . ?
C13 C14 C15 C10 2.1(16) . . . . ?
P1 O2 C16 C17 143.6(13) . . . . ?
P1 O2 C16' C17' -118(3) . . . . ?
P1 O3 C18 C19 -156.1(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18A O2W 0.99 2.57 3.32(2) 132.5 . yes
C16'^b H16D^b O4W 0.99 2.00 2.89(4) 148.6 4_655 yes
C16^a H16A^a O3W 0.99 2.65 3.44(2) 136.6 . yes
C1 H1B Cl2 0.99 2.76 3.669(11) 152.4 . yes
C1 H1A Cl1 0.99 2.69 3.599(9) 153.3 . yes
O6W^a H6WB^a Cl2 0.85 2.57 3.126(18) 123.7 4_656 yes
O6W^a H6WB^a Cl2 0.85 1.96 2.405(18) 111.8 . yes
O5W H5WB O5W 0.85 2.37 3.00(2) 131.7 5_656 yes
O5W H5WA Cl1 0.85 2.33 2.945(13) 129.5 . yes
O4W H4WB Cl1 0.85 2.54 3.346(14) 158.6 4_655 yes
O4W H4WA Cl1 0.85 2.43 3.098(13) 136.4 5_656 yes
O3W H3WB Cl1 0.85 2.08 2.901(13) 163.3 1_554 yes
O3W H3WA O5W 0.85 2.64 3.361(17) 143.5 8 yes
O3W H3WA Cl1 0.85 2.58 3.132(13) 123.5 8 yes
O2W H2WA O6W^a 0.85 2.15 2.73(2) 125.2 4_655 yes
O2W H2WA Cl2 0.85 2.84 3.617(19) 153.6 4_655 yes
O1W H1WB Cl1 0.85 2.57 3.142(8) 125.9 1_554 yes
O1W H1WA Cl2 0.85 2.13 2.947(9) 160.4 4_655 yes
O1W H1WA Cl2 0.85 2.53 3.274(9) 146.2 1_554 yes

_refine_diff_density_max         1.309
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 1884677'
_audit_update_record             
;
2019-01-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Gd O12 P2, 3(Cl) [+ solvent]'
_chemical_formula_sum            'C38 H54 Cl3 Gd O12 P2'
_chemical_formula_weight         1028.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   30.875(3)
_cell_length_b                   20.3031(17)
_cell_length_c                   7.5804(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4751.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.224
_cell_measurement_theta_max      26.453

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.685
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29802
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4680
_reflns_number_gt                4339
_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.
 
 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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0041P)²+261.6310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4680
_refine_ls_number_parameters     294
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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
Gd1 Gd 0.500000 0.15811(4) 0.250000 0.0211(2) Uani 1 2 d S T P . .
Cl1 Cl 0.42927(11) 0.07072(16) 0.7575(6) 0.0490(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4949(2) 0.3070(3) 0.6971(7) 0.0351(14) Uani 0.5 1 d . . P . .
P1 P 0.39259(9) 0.21630(15) 0.4265(4) 0.0219(6) Uani 1 1 d . U . . .
O1 O 0.4362(3) 0.1948(6) 0.3773(12) 0.047(2) Uani 1 1 d . U . . .
O2 O 0.3567(3) 0.1644(4) 0.3794(12) 0.0402(19) Uani 1 1 d D U . . .
O3 O 0.3791(3) 0.2807(4) 0.3396(10) 0.0292(17) Uani 1 1 d D U . . .
O1W O 0.4686(3) 0.1881(4) -0.0287(13) 0.046(3) Uani 1 1 d . . . . .
H1WA H 0.477020 0.226558 -0.056189 0.069 Uiso 1 1 d R U . . .
H1WB H 0.476521 0.161128 -0.108439 0.069 Uiso 1 1 d R U . . .
O2W O 0.4888(5) 0.2776(8) 0.267(4) 0.043(5) Uani 0.5 1 d . . P . .
H2WB H 0.485207 0.293829 0.164124 0.064 Uiso 0.5 1 d R U P . .
H2WC H 0.466487 0.284979 0.329693 0.064 Uiso 0.5 1 d R U P . .
O3W O 0.4528(6) 0.0725(8) 0.127(2) 0.028(4) Uani 0.5 1 d . U P . .
H3WA H 0.465518 0.035571 0.136382 0.043 Uiso 0.5 1 d R U P . .
H3WC H 0.447788 0.080272 0.017801 0.043 Uiso 0.5 1 d R U P . .
O4W O 0.5510(6) 0.0745(8) 0.180(2) 0.034(4) Uani 0.5 1 d . . P . .
H4WB H 0.545156 0.039705 0.237465 0.051 Uiso 0.5 1 d R U P . .
H4WC H 0.549715 0.066514 0.069255 0.051 Uiso 0.5 1 d R U P . .
O5W O 0.4896(5) 0.0704(7) 0.460(2) 0.026(4) Uani 0.5 1 d . . P . .
H5WB H 0.462870 0.066297 0.483998 0.039 Uiso 0.5 1 d R U P . .
H5WC H 0.499080 0.034777 0.415998 0.039 Uiso 0.5 1 d R U P . .
C1 C 0.3873(3) 0.2316(5) 0.6551(14) 0.021(2) Uani 1 1 d . U . . .
H1A H 0.392999 0.189938 0.718745 0.025 Uiso 1 1 calc R U . . .
H1B H 0.410115 0.263271 0.690082 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3441(3) 0.2583(5) 0.7173(12) 0.0186(18) Uani 1 1 d . U . . .
C3 C 0.3379(3) 0.3277(5) 0.7279(14) 0.022(2) Uani 1 1 d . U . . .
C4 C 0.3693(4) 0.3747(6) 0.6699(16) 0.029(3) Uani 1 1 d . . . . .
H4A H 0.396015 0.359461 0.623189 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3619(5) 0.4404(6) 0.6795(18) 0.039(3) Uani 1 1 d . . . . .
H5A H 0.382865 0.470313 0.634255 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3234(6) 0.4650(7) 0.756(2) 0.057(4) Uani 1 1 d . . . . .
H6A H 0.318708 0.511110 0.764396 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2930(5) 0.4225(6) 0.8187(19) 0.041(3) Uani 1 1 d . . . . .
H7A H 0.267697 0.439531 0.873200 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2984(4) 0.3526(6) 0.8042(15) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.2666(4) 0.3083(7) 0.8581(16) 0.031(3) Uani 1 1 d . . . . .
H9A H 0.240857 0.324838 0.910679 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2714(4) 0.2415(6) 0.8376(15) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.2368(4) 0.1971(7) 0.8829(17) 0.037(3) Uani 1 1 d . . . . .
H11A H 0.210474 0.214606 0.927520 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2408(4) 0.1313(7) 0.8637(18) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.217436 0.102781 0.892320 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2808(4) 0.1051(6) 0.7996(16) 0.034(3) Uani 1 1 d . . . . .
H13A H 0.284036 0.058801 0.787142 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3142(4) 0.1451(6) 0.7563(18) 0.030(2) Uani 1 1 d . . . . .
H14A H 0.340350 0.126014 0.714334 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3114(3) 0.2146(5) 0.7717(14) 0.022(2) Uani 1 1 d . U . . .
C16 C 0.3520(7) 0.1345(9) 0.2060(18) 0.036(3) Uani 0.7 1 d D U P A 1
H16A H 0.379798 0.136752 0.141322 0.044 Uiso 0.7 1 calc R U P A 1
H16B H 0.329845 0.158600 0.136940 0.044 Uiso 0.7 1 calc R U P A 1
C17 C 0.3388(9) 0.0653(8) 0.228(3) 0.042(4) Uani 0.7 1 d D U P A 1
H17A H 0.335480 0.044661 0.112229 0.064 Uiso 0.7 1 calc R U P A 1
H17B H 0.360921 0.041700 0.295993 0.064 Uiso 0.7 1 calc R U P A 1
H17C H 0.311118 0.063482 0.291624 0.064 Uiso 0.7 1 calc R U P A 1
C16' C 0.3568(16) 0.0934(8) 0.352(6) 0.038(4) Uani 0.3 1 d D U P A 2
H16C H 0.336766 0.072101 0.436692 0.046 Uiso 0.3 1 calc R U P A 2
H16D H 0.386234 0.075657 0.372385 0.046 Uiso 0.3 1 calc R U P A 2
C17' C 0.343(2) 0.0793(18) 0.171(5) 0.034(6) Uani 0.3 1 d D U P A 2
H17D H 0.342971 0.031581 0.151299 0.051 Uiso 0.3 1 calc R U P A 2
H17E H 0.313753 0.096687 0.151790 0.051 Uiso 0.3 1 calc R U P A 2
H17F H 0.363082 0.100233 0.087665 0.051 Uiso 0.3 1 calc R U P A 2
C18 C 0.3846(6) 0.3049(6) 0.1599(16) 0.044(3) Uani 1 1 d D U . . .
H18A H 0.411699 0.286207 0.110950 0.053 Uiso 1 1 calc R U . . .
H18B H 0.360309 0.288665 0.086856 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3864(7) 0.3725(7) 0.146(2) 0.062(4) Uani 1 1 d D U . . .
H19A H 0.390184 0.384924 0.022365 0.093 Uiso 1 1 calc R U . . .
H19B H 0.359443 0.391544 0.191415 0.093 Uiso 1 1 calc R U . . .
H19C H 0.410911 0.389082 0.215546 0.093 Uiso 1 1 calc R U . . .

# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.036 203 75 '7.5 (H2 O)'
2 0.500 0.500 -0.033 203 75 '7.5 (H2 O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_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
Gd1 O1 2.316(9) 4_655 ?
Gd1 O1 2.316(9) . ?
Gd1 O4W 2.377(16) . ?
Gd1 O4W 2.377(16) 4_655 ?
Gd1 O1W 2.403(9) 4_655 ?
Gd1 O1W 2.403(9) . ?
Gd1 O5W 2.409(15) 4_655 ?
Gd1 O5W 2.410(15) . ?
Gd1 O3W 2.454(16) . ?
Gd1 O3W 2.454(16) 4_655 ?
Gd1 O2W 2.454(16) 4_655 ?
Gd1 O2W 2.454(16) . ?
Cl2 Cl2 0.862(12) 4_656 ?
P1 O1 1.465(9) . ?
P1 O3 1.521(8) . ?
P1 O2 1.569(9) . ?
P1 C1 1.768(11) . ?
O2 C16 1.456(13) . ?
O2 C16' 1.456(14) . ?
O3 C18 1.459(12) . ?
O1W H1WA 0.8489 . ?
O1W H1WB 0.8514 . ?
O2W O2W 0.74(3) 4_655 ?
O2W H2WB 0.8534 . ?
O2W H2WC 0.8508 . ?
O3W O4W 1.47(2) 4_655 ?
O3W H3WA 0.8485 . ?
O3W H3WC 0.8541 . ?
O4W O5W 1.64(2) 4_655 ?
O4W H4WB 0.8500 . ?
O4W H4WC 0.8541 . ?
O5W H5WB 0.8492 . ?
O5W H5WC 0.8494 . ?
C1 C2 1.514(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C15 1.408(15) . ?
C2 C3 1.424(15) . ?
C3 C4 1.428(16) . ?
C3 C8 1.443(15) . ?
C4 C5 1.356(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.42(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.36(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.433(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(17) . ?
C9 C10 1.373(17) . ?
C9 H9A 0.9500 . ?
C10 C11 1.438(17) . ?
C10 C15 1.440(14) . ?
C11 C12 1.35(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.430(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.351(16) . ?
C13 H13A 0.9500 . ?
C14 C15 1.419(15) . ?
C14 H14A 0.9500 . ?
C16 C17 1.47(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16' C17' 1.47(5) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 C19 1.377(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 Gd1 O1 142.4(6) 4_655 . ?
O1 Gd1 O4W 64.7(5) 4_655 . ?
O1 Gd1 O4W 152.5(5) . . ?
O1 Gd1 O4W 152.5(5) 4_655 4_655 ?
O1 Gd1 O4W 64.7(5) . 4_655 ?
O4W Gd1 O4W 88.8(9) . 4_655 ?
O1 Gd1 O1W 86.7(3) 4_655 4_655 ?
O1 Gd1 O1W 84.0(4) . 4_655 ?
O4W Gd1 O1W 96.3(5) . 4_655 ?
O4W Gd1 O1W 104.6(5) 4_655 4_655 ?
O1 Gd1 O1W 84.0(4) 4_655 . ?
O1 Gd1 O1W 86.7(3) . . ?
O4W Gd1 O1W 104.6(5) . . ?
O4W Gd1 O1W 96.3(5) 4_655 . ?
O1W Gd1 O1W 150.6(4) 4_655 . ?
O1 Gd1 O5W 81.3(4) 4_655 4_655 ?
O1 Gd1 O5W 128.8(5) . 4_655 ?
O4W Gd1 O5W 40.2(6) . 4_655 ?
O4W Gd1 O5W 73.1(5) 4_655 4_655 ?
O1W Gd1 O5W 135.6(4) 4_655 4_655 ?
O1W Gd1 O5W 70.1(4) . 4_655 ?
O1 Gd1 O5W 128.8(5) 4_655 . ?
O1 Gd1 O5W 81.3(4) . . ?
O4W Gd1 O5W 73.1(5) . . ?
O4W Gd1 O5W 40.2(6) 4_655 . ?
O1W Gd1 O5W 70.1(4) 4_655 . ?
O1W Gd1 O5W 135.6(4) . . ?
O5W Gd1 O5W 84.8(7) 4_655 . ?
O1 Gd1 O3W 125.0(4) 4_655 . ?
O1 Gd1 O3W 83.2(5) . . ?
O4W Gd1 O3W 78.6(6) . . ?
O4W Gd1 O3W 35.5(5) 4_655 . ?
O1W Gd1 O3W 139.0(4) 4_655 . ?
O1W Gd1 O3W 66.7(4) . . ?
O5W Gd1 O3W 45.9(5) 4_655 . ?
O5W Gd1 O3W 69.5(5) . . ?
O1 Gd1 O3W 83.2(5) 4_655 4_655 ?
O1 Gd1 O3W 125.0(4) . 4_655 ?
O4W Gd1 O3W 35.5(5) . 4_655 ?
O4W Gd1 O3W 78.6(6) 4_655 4_655 ?
O1W Gd1 O3W 66.7(4) 4_655 4_655 ?
O1W Gd1 O3W 139.0(4) . 4_655 ?
O5W Gd1 O3W 69.5(5) 4_655 4_655 ?
O5W Gd1 O3W 45.9(5) . 4_655 ?
O3W Gd1 O3W 89.7(8) . 4_655 ?
O1 Gd1 O2W 62.6(5) 4_655 4_655 ?
O1 Gd1 O2W 79.8(5) . 4_655 ?
O4W Gd1 O2W 127.0(6) . 4_655 ?
O4W Gd1 O2W 144.2(6) 4_655 4_655 ?
O1W Gd1 O2W 74.9(7) 4_655 4_655 ?
O1W Gd1 O2W 76.1(7) . 4_655 ?
O5W Gd1 O2W 132.6(7) 4_655 4_655 ?
O5W Gd1 O2W 141.6(8) . 4_655 ?
O3W Gd1 O2W 139.8(7) . 4_655 ?
O3W Gd1 O2W 129.6(6) 4_655 4_655 ?
O1 Gd1 O2W 79.8(5) 4_655 . ?
O1 Gd1 O2W 62.6(5) . . ?
O4W Gd1 O2W 144.2(6) . . ?
O4W Gd1 O2W 127.0(6) 4_655 . ?
O1W Gd1 O2W 76.1(7) 4_655 . ?
O1W Gd1 O2W 74.9(7) . . ?
O5W Gd1 O2W 141.6(8) 4_655 . ?
O5W Gd1 O2W 132.6(7) . . ?
O3W Gd1 O2W 129.6(6) . . ?
O3W Gd1 O2W 139.8(7) 4_655 . ?
O2W Gd1 O2W 17.3(7) 4_655 . ?
O1 P1 O3 113.4(6) . . ?
O1 P1 O2 113.0(6) . . ?
O3 P1 O2 106.5(5) . . ?
O1 P1 C1 112.8(5) . . ?
O3 P1 C1 104.3(5) . . ?
O2 P1 C1 106.0(5) . . ?
P1 O1 Gd1 169.8(6) . . ?
C16 O2 P1 123.8(9) . . ?
C16' O2 P1 134(2) . . ?
C18 O3 P1 131.4(8) . . ?
Gd1 O1W H1WA 109.0 . . ?
Gd1 O1W H1WB 110.2 . . ?
H1WA O1W H1WB 109.2 . . ?
O2W O2W Gd1 81.4(4) 4_655 . ?
O2W O2W H2WB 78.7 4_655 . ?
Gd1 O2W H2WB 110.6 . . ?
O2W O2W H2WC 162.6 4_655 . ?
Gd1 O2W H2WC 108.5 . . ?
H2WB O2W H2WC 109.7 . . ?
O4W O3W Gd1 69.4(9) 4_655 . ?
O4W O3W H3WA 88.6 4_655 . ?
Gd1 O3W H3WA 108.5 . . ?
O4W O3W H3WC 160.4 4_655 . ?
Gd1 O3W H3WC 110.1 . . ?
H3WA O3W H3WC 109.4 . . ?
O3W O4W O5W 125.4(16) 4_655 4_655 ?
O3W O4W Gd1 75.1(10) 4_655 . ?
O5W O4W Gd1 71.0(8) 4_655 . ?
O3W O4W H4WB 56.4 4_655 . ?
O5W O4W H4WB 97.3 4_655 . ?
Gd1 O4W H4WB 109.6 . . ?
O3W O4W H4WC 165.5 4_655 . ?
O5W O4W H4WC 47.3 4_655 . ?
Gd1 O4W H4WC 108.8 . . ?
H4WB O4W H4WC 109.7 . . ?
O4W O5W Gd1 68.9(8) 4_655 . ?
O4W O5W H5WB 53.2 4_655 . ?
Gd1 O5W H5WB 110.1 . . ?
O4W O5W H5WC 93.0 4_655 . ?
Gd1 O5W H5WC 108.9 . . ?
H5WB O5W H5WC 109.5 . . ?
C2 C1 P1 116.7(7) . . ?
C2 C1 H1A 108.1 . . ?
P1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
P1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C15 C2 C3 120.7(9) . . ?
C15 C2 C1 119.9(9) . . ?
C3 C2 C1 119.3(9) . . ?
C2 C3 C4 123.6(10) . . ?
C2 C3 C8 118.9(10) . . ?
C4 C3 C8 117.5(10) . . ?
C5 C4 C3 121.9(12) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 120.6(13) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C5 120.0(12) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 121.5(13) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 122.4(11) . . ?
C9 C8 C3 119.2(10) . . ?
C7 C8 C3 118.4(11) . . ?
C10 C9 C8 121.9(11) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C11 120.9(11) . . ?
C9 C10 C15 120.4(11) . . ?
C11 C10 C15 118.7(11) . . ?
C12 C11 C10 121.8(12) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 118.9(12) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 121.2(12) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 122.0(11) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C2 C15 C14 124.0(10) . . ?
C2 C15 C10 118.6(10) . . ?
C14 C15 C10 117.4(10) . . ?
O2 C16 C17 108.8(13) . . ?
O2 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
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 . . ?
O2 C16' C17' 109(3) . . ?
O2 C16' H16C 109.9 . . ?
C17' C16' H16C 109.9 . . ?
O2 C16' H16D 109.9 . . ?
C17' C16' H16D 109.9 . . ?
H16C C16' H16D 108.3 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 O3 114.3(12) . . ?
C19 C18 H18A 108.7 . . ?
O3 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
O3 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Gd1 -68(4) . . . . ?
O2 P1 O1 Gd1 54(4) . . . . ?
C1 P1 O1 Gd1 174(4) . . . . ?
O1 P1 O2 C16 -51.1(14) . . . . ?
O3 P1 O2 C16 74.1(13) . . . . ?
C1 P1 O2 C16 -175.2(12) . . . . ?
O1 P1 O2 C16' 24(3) . . . . ?
O3 P1 O2 C16' 149(3) . . . . ?
C1 P1 O2 C16' -100(3) . . . . ?
O1 P1 O3 C18 42.2(14) . . . . ?
O2 P1 O3 C18 -82.8(13) . . . . ?
C1 P1 O3 C18 165.4(12) . . . . ?
O1 P1 C1 C2 176.2(9) . . . . ?
O3 P1 C1 C2 52.6(9) . . . . ?
O2 P1 C1 C2 -59.6(9) . . . . ?
P1 C1 C2 C15 91.4(11) . . . . ?
P1 C1 C2 C3 -91.6(11) . . . . ?
C15 C2 C3 C4 -178.0(10) . . . . ?
C1 C2 C3 C4 5.0(16) . . . . ?
C15 C2 C3 C8 3.3(15) . . . . ?
C1 C2 C3 C8 -173.7(9) . . . . ?
C2 C3 C4 C5 178.9(12) . . . . ?
C8 C3 C4 C5 -2.3(18) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 C9 -176.3(15) . . . . ?
C6 C7 C8 C3 3(2) . . . . ?
C2 C3 C8 C9 -2.8(16) . . . . ?
C4 C3 C8 C9 178.3(11) . . . . ?
C2 C3 C8 C7 178.3(11) . . . . ?
C4 C3 C8 C7 -0.6(16) . . . . ?
C7 C8 C9 C10 177.5(13) . . . . ?
C3 C8 C9 C10 -1.4(18) . . . . ?
C8 C9 C10 C11 -175.6(12) . . . . ?
C8 C9 C10 C15 5.1(19) . . . . ?
C9 C10 C11 C12 180.0(13) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C3 C2 C15 C14 176.5(11) . . . . ?
C1 C2 C15 C14 -6.6(16) . . . . ?
C3 C2 C15 C10 0.3(15) . . . . ?
C1 C2 C15 C10 177.3(10) . . . . ?
C13 C14 C15 C2 -175.6(11) . . . . ?
C13 C14 C15 C10 0.6(19) . . . . ?
C9 C10 C15 C2 -4.5(17) . . . . ?
C11 C10 C15 C2 176.2(11) . . . . ?
C9 C10 C15 C14 179.1(12) . . . . ?
C11 C10 C15 C14 -0.3(17) . . . . ?
P1 O2 C16 C17 143.2(15) . . . . ?
P1 O2 C16' C17' -118(4) . . . . ?
P1 O3 C18 C19 -152.3(13) . . . . ?

_refine_diff_density_max         1.629
_refine_diff_density_min         -2.473
_refine_diff_density_rms         0.176



####################################################################### 
# 
# 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_Er
_database_code_depnum_ccdc_archive 'CCDC 1884678'
_audit_update_record             
;
2019-01-23 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Er O12 P2, 3(Cl), (H2 O) [+ solvent]'
_chemical_formula_sum            'C38 H56 Cl3 Er O13 P2'
_chemical_formula_weight         1056.37

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'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   30.722(2)
_cell_length_b                   20.3442(14)
_cell_length_c                   7.5758(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4735.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      27.216

_exptl_crystal_description       rod-like
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31578
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4662
_reflns_number_gt                4061
_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.
 
 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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0231P)²+95.1373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4662
_refine_ls_number_parameters     303
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.028 134 33 '3.3 (H2 O)'
2 0.500 0.500 -0.027 134 33 '3.3 (H2 O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT420_Er                  
;
PROBLEM: D-H Without Acceptor O6W --H6WB . Please Check
RESPONSE: The partial lattice water molecules are disordered and squeezed and 
hence this problem arises due to the lack of H-bonding interactions between O6W 
and other squeezed water molecules.  
;
# end Validation Reply Form

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 0.500000 0.15669(2) 0.250000 0.01898(13) Uani 1 2 d S T P . .
Cl1 Cl 0.42963(7) 0.06974(9) 0.7574(4) 0.0405(5) Uani 1 1 d . . . . .
Cl2 Cl 0.49587(17) 0.30360(17) 0.6983(5) 0.0327(9) Uani 0.5 1 d . . P . .
P1 P 0.39353(6) 0.21486(9) 0.4255(2) 0.0215(4) Uani 1 1 d . . . . .
O1 O 0.4377(2) 0.1929(4) 0.3772(8) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.3576(2) 0.1644(3) 0.3771(8) 0.0443(15) Uani 1 1 d . U . . .
O3 O 0.3803(2) 0.2801(3) 0.3393(7) 0.0355(14) Uani 1 1 d . . . . .
O1W O 0.4686(2) 0.1862(3) -0.0208(8) 0.0482(17) Uani 1 1 d . . . . .
H1WA H 0.477047 0.224610 -0.048313 0.072 Uiso 1 1 d R U . . .
H1WB H 0.476547 0.159183 -0.100563 0.072 Uiso 1 1 d R U . . .
O2W O 0.4888(3) 0.2735(4) 0.270(2) 0.031(3) Uani 0.5 1 d . . P . .
H2WA H 0.485227 0.289681 0.166920 0.047 Uiso 0.5 1 d R U P . .
H2WB H 0.466507 0.280830 0.332490 0.047 Uiso 0.5 1 d R U P . .
O3W O 0.4529(4) 0.0729(5) 0.1302(13) 0.031(3) Uani 0.5 1 d . U P . .
H3WA H 0.465613 0.036059 0.139965 0.047 Uiso 0.5 1 d R U P . .
H3WB H 0.447882 0.080759 0.021395 0.047 Uiso 0.5 1 d R U P . .
O4W O 0.5497(4) 0.0764(5) 0.1746(15) 0.035(3) Uani 0.5 1 d . . P . .
H4WA H 0.543797 0.041598 0.232257 0.053 Uiso 0.5 1 d R U P . .
H4WB H 0.548357 0.068408 0.064047 0.053 Uiso 0.5 1 d R U P . .
O5W O 0.4911(3) 0.0710(4) 0.4568(13) 0.025(2) Uani 0.5 1 d . . P . .
H5WA H 0.464367 0.066844 0.480734 0.038 Uiso 0.5 1 d R U P . .
H5WB H 0.500577 0.035324 0.412734 0.038 Uiso 0.5 1 d R U P . .
C1 C 0.3881(2) 0.2302(3) 0.6545(9) 0.0200(14) Uani 1 1 d . U . . .
H1A H 0.393608 0.188576 0.718187 0.024 Uiso 1 1 calc R U . . .
H1B H 0.411175 0.261550 0.689707 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3449(2) 0.2574(3) 0.7173(8) 0.0181(13) Uani 1 1 d . U . . .
C3 C 0.3387(2) 0.3268(3) 0.7269(9) 0.0222(14) Uani 1 1 d . U . . .
C4 C 0.3702(3) 0.3732(4) 0.6700(10) 0.0299(17) Uani 1 1 d . . . . .
H4A H 0.397163 0.357824 0.624081 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3630(3) 0.4391(4) 0.6795(12) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.384040 0.468838 0.634441 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3239(4) 0.4638(4) 0.7566(15) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.319302 0.509814 0.765408 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2936(3) 0.4216(4) 0.8167(13) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.268050 0.438583 0.870435 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2988(3) 0.3518(4) 0.8022(10) 0.0277(17) Uani 1 1 d . . . . .
C9 C 0.2666(3) 0.3087(4) 0.8558(11) 0.0319(18) Uani 1 1 d . . . . .
H9A H 0.240771 0.325582 0.908197 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2712(2) 0.2411(4) 0.8344(10) 0.0255(16) Uani 1 1 d . . . . .
C11 C 0.2363(3) 0.1977(4) 0.8793(11) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.209925 0.215359 0.923872 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2402(3) 0.1322(5) 0.8597(12) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.216523 0.104107 0.887771 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2800(3) 0.1052(4) 0.7968(10) 0.0335(19) Uani 1 1 d . . . . .
H13A H 0.282703 0.058958 0.784212 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3140(2) 0.1443(3) 0.7545(12) 0.0287(15) Uani 1 1 d . . . . .
H14A H 0.340256 0.124823 0.714418 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3113(2) 0.2145(3) 0.7687(9) 0.0221(14) Uani 1 1 d . U . . .
C16 C 0.3522(5) 0.1358(6) 0.2087(15) 0.038(2) Uani 0.7 1 d . U P A 1
H16A H 0.379847 0.138148 0.142007 0.045 Uiso 0.7 1 calc R U P A 1
H16B H 0.329696 0.160196 0.141784 0.045 Uiso 0.7 1 calc R U P A 1
C17 C 0.3388(7) 0.0667(9) 0.230(2) 0.044(4) Uani 0.7 1 d . U P A 1
H17A H 0.335013 0.046643 0.113174 0.066 Uiso 0.7 1 calc R U P A 1
H17B H 0.361340 0.042747 0.295153 0.066 Uiso 0.7 1 calc R U P A 1
H17C H 0.311325 0.064735 0.294930 0.066 Uiso 0.7 1 calc R U P A 1
C16' C 0.3561(11) 0.0893(14) 0.348(4) 0.041(3) Uani 0.3 1 d . U P A 2
H16C H 0.385312 0.070405 0.369762 0.049 Uiso 0.3 1 calc R U P A 2
H16D H 0.335612 0.069331 0.433740 0.049 Uiso 0.3 1 calc R U P A 2
C17' C 0.3418(17) 0.073(2) 0.164(4) 0.037(6) Uani 0.3 1 d . U P A 2
H17D H 0.341074 0.025117 0.148647 0.055 Uiso 0.3 1 calc R U P A 2
H17E H 0.312664 0.091014 0.142809 0.055 Uiso 0.3 1 calc R U P A 2
H17F H 0.362308 0.092087 0.078902 0.055 Uiso 0.3 1 calc R U P A 2
C18 C 0.3861(4) 0.3018(6) 0.1598(13) 0.064(3) Uani 1 1 d . . . . .
H18A H 0.413990 0.284437 0.113871 0.076 Uiso 1 1 calc R U . . .
H18B H 0.362344 0.283799 0.085916 0.076 Uiso 1 1 calc R U . . .
C19 C 0.3862(4) 0.3724(5) 0.1457(14) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.390183 0.385063 0.022002 0.102 Uiso 1 1 calc R U . . .
H19B H 0.358389 0.389747 0.188858 0.102 Uiso 1 1 calc R U . . .
H19C H 0.410020 0.390385 0.216805 0.102 Uiso 1 1 calc R U . . .
O6W O 0.4759(4) 0.3671(7) 0.4473(17) 0.052(3) Uani 0.5 1 d . U P B 1
H6WA H 0.498300 0.366898 0.513066 0.078 Uiso 0.5 1 d R U P B 1
H6WB H 0.482240 0.384178 0.348206 0.078 Uiso 0.5 1 d R U P B 1


_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 2.267(6) 4_655 ?
Er1 O1 2.267(6) . ?
Er1 O4W 2.308(10) 4_655 ?
Er1 O4W 2.308(10) . ?
Er1 O1W 2.345(6) 4_655 ?
Er1 O1W 2.345(6) . ?
Er1 O5W 2.360(9) . ?
Er1 O5W 2.360(9) 4_655 ?
Er1 O2W 2.405(9) . ?
Er1 O2W 2.405(9) 4_655 ?
Er1 O3W 2.412(11) . ?
Er1 O3W 2.412(11) 4_655 ?
Cl2 Cl2 0.824(7) 4_656 ?
P1 O1 1.474(6) . ?
P1 O3 1.534(6) . ?
P1 O2 1.551(6) . ?
P1 C1 1.771(7) . ?
O2 C16 1.412(12) . ?
O2 C16' 1.54(3) . ?
O3 C18 1.441(10) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8516 . ?
O2W O2W 0.748(17) 4_655 ?
O2W H2WA 0.8531 . ?
O2W H2WB 0.8479 . ?
O3W O4W 1.483(15) 4_655 ?
O3W H3WA 0.8489 . ?
O3W H3WB 0.8534 . ?
O4W O5W 1.604(15) 4_655 ?
O4W H4WA 0.8508 . ?
O4W H4WB 0.8537 . ?
O5W H5WA 0.8453 . ?
O5W H5WB 0.8501 . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C15 1.405(10) . ?
C2 C3 1.427(9) . ?
C3 C4 1.421(11) . ?
C3 C8 1.444(10) . ?
C4 C5 1.361(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.425(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.345(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.433(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(11) . ?
C9 C10 1.392(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.429(11) . ?
C10 C15 1.436(9) . ?
C11 C12 1.346(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.421(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.351(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.434(9) . ?
C14 H14A 0.9500 . ?
C16 C17 1.47(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16' C17' 1.50(4) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 C19 1.440(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8499 . ?

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 O1 142.0(4) 4_655 . ?
O1 Er1 O4W 153.4(4) 4_655 4_655 ?
O1 Er1 O4W 64.3(4) . 4_655 ?
O1 Er1 O4W 64.3(4) 4_655 . ?
O1 Er1 O4W 153.4(4) . . ?
O4W Er1 O4W 89.8(6) 4_655 . ?
O1 Er1 O1W 86.7(2) 4_655 4_655 ?
O1 Er1 O1W 83.8(2) . 4_655 ?
O4W Er1 O1W 103.7(3) 4_655 4_655 ?
O4W Er1 O1W 97.2(3) . 4_655 ?
O1 Er1 O1W 83.8(2) 4_655 . ?
O1 Er1 O1W 86.7(2) . . ?
O4W Er1 O1W 97.2(3) 4_655 . ?
O4W Er1 O1W 103.7(3) . . ?
O1W Er1 O1W 150.4(3) 4_655 . ?
O1 Er1 O5W 128.3(3) 4_655 . ?
O1 Er1 O5W 82.0(3) . . ?
O4W Er1 O5W 40.2(4) 4_655 . ?
O4W Er1 O5W 73.6(4) . . ?
O1W Er1 O5W 69.9(3) 4_655 . ?
O1W Er1 O5W 136.2(3) . . ?
O1 Er1 O5W 82.0(3) 4_655 4_655 ?
O1 Er1 O5W 128.3(3) . 4_655 ?
O4W Er1 O5W 73.6(4) 4_655 4_655 ?
O4W Er1 O5W 40.2(4) . 4_655 ?
O1W Er1 O5W 136.2(3) 4_655 4_655 ?
O1W Er1 O5W 69.9(3) . 4_655 ?
O5W Er1 O5W 84.7(5) . 4_655 ?
O1 Er1 O2W 80.0(3) 4_655 . ?
O1 Er1 O2W 62.1(3) . . ?
O4W Er1 O2W 126.1(4) 4_655 . ?
O4W Er1 O2W 144.0(4) . . ?
O1W Er1 O2W 75.6(4) 4_655 . ?
O1W Er1 O2W 75.1(4) . . ?
O5W Er1 O2W 132.2(4) . . ?
O5W Er1 O2W 142.0(4) 4_655 . ?
O1 Er1 O2W 62.1(3) 4_655 4_655 ?
O1 Er1 O2W 80.0(3) . 4_655 ?
O4W Er1 O2W 144.0(4) 4_655 4_655 ?
O4W Er1 O2W 126.1(4) . 4_655 ?
O1W Er1 O2W 75.1(4) 4_655 4_655 ?
O1W Er1 O2W 75.6(4) . 4_655 ?
O5W Er1 O2W 142.0(4) . 4_655 ?
O5W Er1 O2W 132.2(4) 4_655 4_655 ?
O2W Er1 O2W 17.9(4) . 4_655 ?
O1 Er1 O3W 125.2(3) 4_655 . ?
O1 Er1 O3W 83.3(3) . . ?
O4W Er1 O3W 36.5(4) 4_655 . ?
O4W Er1 O3W 78.7(4) . . ?
O1W Er1 O3W 139.1(3) 4_655 . ?
O1W Er1 O3W 66.7(3) . . ?
O5W Er1 O3W 70.0(3) . . ?
O5W Er1 O3W 45.4(3) 4_655 . ?
O2W Er1 O3W 129.5(4) . . ?
O2W Er1 O3W 139.4(4) 4_655 . ?
O1 Er1 O3W 83.3(3) 4_655 4_655 ?
O1 Er1 O3W 125.2(3) . 4_655 ?
O4W Er1 O3W 78.7(4) 4_655 4_655 ?
O4W Er1 O3W 36.5(4) . 4_655 ?
O1W Er1 O3W 66.7(3) 4_655 4_655 ?
O1W Er1 O3W 139.1(3) . 4_655 ?
O5W Er1 O3W 45.4(3) . 4_655 ?
O5W Er1 O3W 70.0(3) 4_655 4_655 ?
O2W Er1 O3W 139.4(4) . 4_655 ?
O2W Er1 O3W 129.5(4) 4_655 4_655 ?
O3W Er1 O3W 90.1(5) . 4_655 ?
O1 P1 O3 113.6(4) . . ?
O1 P1 O2 113.3(4) . . ?
O3 P1 O2 106.5(4) . . ?
O1 P1 C1 112.6(3) . . ?
O3 P1 C1 103.8(3) . . ?
O2 P1 C1 106.4(3) . . ?
P1 O1 Er1 168.9(4) . . ?
C16 O2 P1 124.8(7) . . ?
C16' O2 P1 135.3(14) . . ?
C18 O3 P1 129.4(6) . . ?
Er1 O1W H1WA 108.9 . . ?
Er1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 109.4 . . ?
O2W O2W Er1 81.1(2) 4_655 . ?
O2W O2W H2WA 75.8 4_655 . ?
Er1 O2W H2WA 110.1 . . ?
O2W O2W H2WB 165.0 4_655 . ?
Er1 O2W H2WB 108.9 . . ?
H2WA O2W H2WB 109.8 . . ?
O4W O3W Er1 67.9(6) 4_655 . ?
O4W O3W H3WA 88.8 4_655 . ?
Er1 O3W H3WA 108.4 . . ?
O4W O3W H3WB 160.9 4_655 . ?
Er1 O3W H3WB 109.9 . . ?
H3WA O3W H3WB 109.4 . . ?
O3W O4W O5W 125.0(10) 4_655 4_655 ?
O3W O4W Er1 75.6(6) 4_655 . ?
O5W O4W Er1 71.6(5) 4_655 . ?
O3W O4W H4WA 55.7 4_655 . ?
O5W O4W H4WA 95.5 4_655 . ?
Er1 O4W H4WA 108.7 . . ?
O3W O4W H4WB 165.2 4_655 . ?
O5W O4W H4WB 48.8 4_655 . ?
Er1 O4W H4WB 110.2 . . ?
H4WA O4W H4WB 109.6 . . ?
O4W O5W Er1 68.2(5) 4_655 . ?
O4W O5W H5WA 51.8 4_655 . ?
Er1 O5W H5WA 109.2 . . ?
O4W O5W H5WB 94.7 4_655 . ?
Er1 O5W H5WB 109.3 . . ?
H5WA O5W H5WB 109.4 . . ?
C2 C1 P1 117.1(5) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C15 C2 C3 120.1(6) . . ?
C15 C2 C1 120.3(6) . . ?
C3 C2 C1 119.6(6) . . ?
C4 C3 C2 123.4(7) . . ?
C4 C3 C8 117.7(6) . . ?
C2 C3 C8 118.9(6) . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 121.9(8) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C9 C8 C7 121.7(7) . . ?
C9 C8 C3 120.0(7) . . ?
C7 C8 C3 118.3(8) . . ?
C8 C9 C10 121.2(7) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 C15 120.1(7) . . ?
C11 C10 C15 119.5(7) . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.7(8) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 121.7(7) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C2 C15 C14 123.8(6) . . ?
C2 C15 C10 119.5(6) . . ?
C14 C15 C10 116.7(7) . . ?
O2 C16 C17 109.1(10) . . ?
O2 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
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 . . ?
C17' C16' O2 111(3) . . ?
C17' C16' H16C 109.4 . . ?
O2 C16' H16C 109.4 . . ?
C17' C16' H16D 109.4 . . ?
O2 C16' H16D 109.4 . . ?
H16C C16' H16D 108.0 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 O3 112.1(9) . . ?
C19 C18 H18A 109.2 . . ?
O3 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
O3 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Er1 -67(3) . . . . ?
O2 P1 O1 Er1 54(3) . . . . ?
C1 P1 O1 Er1 175(3) . . . . ?
O1 P1 O2 C16 -51.9(9) . . . . ?
O3 P1 O2 C16 73.6(9) . . . . ?
C1 P1 O2 C16 -176.1(8) . . . . ?
O1 P1 O2 C16' 24.7(18) . . . . ?
O3 P1 O2 C16' 150.3(17) . . . . ?
C1 P1 O2 C16' -99.4(17) . . . . ?
O1 P1 O3 C18 44.1(10) . . . . ?
O2 P1 O3 C18 -81.3(10) . . . . ?
C1 P1 O3 C18 166.7(9) . . . . ?
O1 P1 C1 C2 176.1(6) . . . . ?
O3 P1 C1 C2 52.8(6) . . . . ?
O2 P1 C1 C2 -59.3(6) . . . . ?
P1 C1 C2 C15 90.2(7) . . . . ?
P1 C1 C2 C3 -90.9(7) . . . . ?
C15 C2 C3 C4 -177.1(7) . . . . ?
C1 C2 C3 C4 4.0(10) . . . . ?
C15 C2 C3 C8 4.5(10) . . . . ?
C1 C2 C3 C8 -174.4(6) . . . . ?
C2 C3 C4 C5 179.3(8) . . . . ?
C8 C3 C4 C5 -2.3(12) . . . . ?
C3 C4 C5 C6 3.4(14) . . . . ?
C4 C5 C6 C7 -1.5(16) . . . . ?
C5 C6 C7 C8 -1.5(17) . . . . ?
C6 C7 C8 C9 -176.5(10) . . . . ?
C6 C7 C8 C3 2.5(14) . . . . ?
C4 C3 C8 C9 178.5(7) . . . . ?
C2 C3 C8 C9 -3.1(11) . . . . ?
C4 C3 C8 C7 -0.6(11) . . . . ?
C2 C3 C8 C7 177.8(7) . . . . ?
C7 C8 C9 C10 177.3(8) . . . . ?
C3 C8 C9 C10 -1.7(12) . . . . ?
C8 C9 C10 C11 -175.7(8) . . . . ?
C8 C9 C10 C15 5.1(12) . . . . ?
C9 C10 C11 C12 -179.9(8) . . . . ?
C15 C10 C11 C12 -0.7(13) . . . . ?
C10 C11 C12 C13 1.4(14) . . . . ?
C11 C12 C13 C14 -0.6(13) . . . . ?
C12 C13 C14 C15 -0.9(13) . . . . ?
C3 C2 C15 C14 176.5(7) . . . . ?
C1 C2 C15 C14 -4.6(11) . . . . ?
C3 C2 C15 C10 -1.3(10) . . . . ?
C1 C2 C15 C10 177.6(6) . . . . ?
C13 C14 C15 C2 -176.3(7) . . . . ?
C13 C14 C15 C10 1.5(12) . . . . ?
C9 C10 C15 C2 -3.5(11) . . . . ?
C11 C10 C15 C2 177.2(7) . . . . ?
C9 C10 C15 C14 178.5(8) . . . . ?
C11 C10 C15 C14 -0.8(11) . . . . ?
P1 O2 C16 C17 142.7(11) . . . . ?
P1 O2 C16' C17' -119(3) . . . . ?
P1 O3 C18 C19 -156.2(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6W^a H6WB^a O6W^a 0.85 2.61 3.34(3) 144.9 4_655 yes
O6W^a H6WA^a Cl2 0.85 2.54 3.103(13) 124.3 4_656 yes
O6W^a H6WA^a Cl2 0.85 1.91 2.379(14) 113.8 . yes
C18 H18A O2W 0.99 2.59 3.315(17) 129.6 . yes
C16'^b H16C^b O4W 0.99 2.03 2.91(4) 147.4 4_655 yes
C16^a H16A^a O3W 0.99 2.61 3.401(18) 137.0 . yes
C1 H1B Cl2 0.99 2.74 3.648(8) 152.6 . yes
C1 H1A Cl1 0.99 2.68 3.592(7) 154.0 . yes
O5W H5WB O5W 0.85 2.39 3.012(18) 130.3 5_656 yes
O5W H5WA Cl1 0.85 2.35 2.959(10) 129.0 . yes
O4W H4WB Cl1 0.85 2.53 3.336(12) 158.5 4_655 yes
O4W H4WA Cl1 0.85 2.41 3.083(10) 136.6 5_656 yes
O3W H3WB Cl1 0.85 2.09 2.914(11) 162.4 1_554 yes
O3W H3WA Cl1 0.85 2.58 3.141(10) 124.8 8 yes
O2W H2WB O3 0.85 2.65 3.378(10) 145.0 . yes
O2W H2WA O6W^a 0.85 2.16 2.740(17) 125.2 4_655 yes
O2W H2WA Cl2 0.85 2.84 3.629(15) 154.3 4_655 yes
O1W H1WB Cl1 0.85 2.56 3.141(6) 126.6 1_554 yes
O1W H1WA Cl2 0.85 2.14 2.951(7) 160.2 4_655 yes
O1W H1WA Cl2 0.85 2.57 3.307(7) 145.8 1_554 yes

_refine_diff_density_max         1.209
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.126



