# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_p156-1
_database_code_depnum_ccdc_archive 'CCDC 1983188'
loop_
_audit_author_name
_audit_author_address
'Ji-Dong Leng'
;Guangzhou University
China
;
_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_p156-1              
;
PROBLEM: Atom C42A            has ADP max/min Ratio .....        4.7 prolat
RESPONSE: This alert is generated because it is a carbon atom of a disordered 
          phenyl ring.
;
_vrf_PLAT220_p156-1              
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range       10.0 Ratio 
RESPONSE: This alert is generated because of the disordered phenyl rings. 
;
_vrf_PLAT242_p156-1              
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of        C45 Check   
RESPONSE:  Because of the disordered phenyl ring, several of the atoms 
           neighboring C45 are not ideally shaped. However, this does not 
           indicate an incorrect atom-type assignment.
;
# end Validation Reply Form
_refine_special_details          
;
Restraints were applied to C42B C44B C47B C49A C49B C35B C34B and C33B, which 
are carbon atoms of isordered phenyl rings, to prevent large ADP max/min Ratio
or non-positive-definition.
;
_audit_creation_date             2020-04-04
_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         'C53 H51 Cl2 N O5 P4 Sm, Cl'
_chemical_formula_sum            'C53 H51 Cl3 N O5 P4 Sm'
_chemical_formula_weight         1162.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sm Cl C P O'
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'
N N 0.0311 0.0180 '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'
Sm Sm -5.3236 12.2178 '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                   14.76350(10)
_cell_length_b                   21.8203(2)
_cell_length_c                   16.29820(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.7980(10)
_cell_angle_gamma                90
_cell_volume                     5139.45(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21861
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.6300
_cell_measurement_theta_min      3.4240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -4.00   0.50    0.22    --  -45.75 112.00-107.00  164
  2  ω     37.00  82.00   0.50    0.22    --   45.75-112.00 159.00   90
  3  ω   -107.00 -41.00   0.50    0.86    -- -102.00 112.00-107.00  132
  4  ω   -153.00-113.00   0.50    0.86    -- -102.00-112.00 159.00   80
  5  ω     33.00 101.00   0.50    0.86    --  106.06-112.00 159.00  136
  6  ω     89.00 127.00   0.50    0.86    --  106.06 112.00-107.00   76
  7  ω   -118.00 -83.00   0.50    0.22    --  -45.75-125.00-120.00   70
  8  ω   -119.00 -92.00   0.50    0.22    --  -45.75-125.00 -30.00   54
  9  ω   -100.00 -74.00   0.50    0.22    --  -45.75-125.00   0.00   52
 10  ω   -118.00 -76.00   0.50    0.22    --  -45.75-125.00 -90.00   84
 11  ω    -24.00  29.00   0.50    0.22    --  -45.75  19.00-180.00  106
 12  ω   -100.00 -74.00   0.50    0.22    --  -45.75-125.00 -60.00   52
 13  ω    -61.00 -33.00   0.50    0.86    -- -102.00  61.00 -90.00   56
 14  ω   -112.00 -29.00   0.50    0.86    -- -102.00 125.00   0.00  166
 15  ω    -76.00 -32.00   0.50    0.86    -- -102.00  77.00-120.00   88
 16  ω   -158.00 -88.00   0.50    0.86    -- -102.00 -45.00-180.00  140
 17  ω   -171.00 -79.00   0.50    0.86    -- -102.00 -77.00-180.00  184
 18  ω     47.00  72.00   0.50    0.86    --  106.06 -61.00-150.00   50
 19  ω     58.00 110.00   0.50    0.86    --  106.06-125.00-150.00  104
 20  ω    137.00 177.00   0.50    0.86    --  106.06  61.00  30.00   80
 21  ω     89.00 122.00   0.50    0.86    --  106.06  61.00  30.00   66
 22  ω     36.00  87.00   0.50    0.86    --  106.06-125.00  30.00  102
 23  ω     36.00  61.00   0.50    0.86    --  106.06 -61.00   0.00   50
 24  ω     46.00  71.00   0.50    0.86    --  106.06 -61.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443125000
_diffrn_orient_matrix_UB_12      0.0623993000
_diffrn_orient_matrix_UB_13      -0.0120902000
_diffrn_orient_matrix_UB_21      -0.0965344000
_diffrn_orient_matrix_UB_22      0.0299477000
_diffrn_orient_matrix_UB_23      -0.0180632000
_diffrn_orient_matrix_UB_31      0.0095791000
_diffrn_orient_matrix_UB_32      0.0138208000
_diffrn_orient_matrix_UB_33      0.0940786000
_diffrn_oxdiff_digest_frames     
;
019ac085db72a62210eee0c9e5892984ae00063790a
;
_diffrn_oxdiff_digest_hkl        
;
0177fafd59b6223745cf42e72a3564e080fe22
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9191
_reflns_number_total             10304
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10304
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1419P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1823
_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
Uanis(C42B) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C47B) \\sim Ueq,
Uanis(C49A) \\sim Ueq, Uanis(C49B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C35B) = Uanis(C34B) = Uanis(C33B)
3. Others
 Sof(H36A)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=1-FVAR(1)
 Sof(H36)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=FVAR(1)
 Sof(H41A)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=1-FVAR(2)
 Sof(H41)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=FVAR(2)
 Sof(H48A)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C49B)=Sof(H49B)=
 Sof(C50B)=Sof(H50B)=1-FVAR(3)
 Sof(H48)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C49A)=Sof(H49A)=
 Sof(C50A)=Sof(H50A)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C36(H36), C36(H36A), C37(H37), C40(H40), C41(H41), C41(H41A),
 C48(H48), C48(H48A), C51(H51), C33A(H33A), C34A(H34A), C35A(H35A), C42A(H42A),
 C43A(H43A), C44A(H44A), C46A(H46A), C47A(H47A), C49A(H49A), C50A(H50A),
 C33B(H33B), C34B(H34B), C35B(H35B), C42B(H42B), C43B(H43B), C44B(H44B),
 C46B(H46B), C47B(H47B), C49B(H49B), C50B(H50B)
4.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_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
Sm1 Sm 0.74624(2) 0.59082(2) 0.25227(2) 0.01229(13) Uani 1 1 d . . . . .
Cl1 Cl 0.79533(9) 0.59999(5) 0.10217(7) 0.0215(3) Uani 1 1 d . . . . .
Cl2 Cl 0.70717(10) 0.59207(4) 0.40686(8) 0.0209(3) Uani 1 1 d . . . . .
P1 P 0.56130(7) 0.70441(4) 0.22669(6) 0.0120(2) Uani 1 1 d . . . . .
P2 P 0.49657(7) 0.57272(5) 0.23266(6) 0.0126(2) Uani 1 1 d . . . . .
P3 P 0.99729(8) 0.57630(5) 0.29167(7) 0.0145(2) Uani 1 1 d . . . . .
P4 P 0.92504(8) 0.70726(5) 0.28218(7) 0.0165(2) Uani 1 1 d . . . . .
O1 O 0.6464(2) 0.67542(13) 0.2073(2) 0.0178(6) Uani 1 1 d . . . . .
O2 O 0.5885(2) 0.55455(13) 0.21529(19) 0.0163(6) Uani 1 1 d . . . . .
O3 O 0.74787(19) 0.48029(17) 0.2393(2) 0.0243(8) Uani 1 1 d . . . . .
O4 O 0.9021(2) 0.55802(14) 0.2995(2) 0.0211(7) Uani 1 1 d . . . . .
O5 O 0.8349(2) 0.67979(14) 0.2903(2) 0.0216(7) Uani 1 1 d . . . . .
N1 N 0.7132(3) 0.38474(16) 0.1875(3) 0.0301(9) Uani 1 1 d . . . . .
C1 C 0.5919(3) 0.76745(19) 0.2974(3) 0.0144(8) Uani 1 1 d . . . . .
C2 C 0.6489(3) 0.75616(17) 0.3753(3) 0.0197(8) Uani 1 1 d . . . . .
H2 H 0.664738 0.716147 0.391964 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6822(3) 0.80518(18) 0.4285(3) 0.0209(9) Uani 1 1 d . . . . .
H3 H 0.719970 0.797749 0.480576 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6587(4) 0.8648(2) 0.4033(3) 0.0246(10) Uani 1 1 d . . . . .
H4 H 0.680623 0.897292 0.438709 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6032(4) 0.8760(2) 0.3262(3) 0.0351(13) Uani 1 1 d . . . . .
H5 H 0.588586 0.916112 0.309394 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5686(4) 0.8277(2) 0.2732(3) 0.0260(11) Uani 1 1 d . . . . .
H6 H 0.529922 0.835603 0.221644 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4863(3) 0.73329(17) 0.1350(3) 0.0144(8) Uani 1 1 d . . . . .
C8 C 0.5198(3) 0.7385(2) 0.0610(3) 0.0259(9) Uani 1 1 d . . . . .
H8 H 0.578553 0.723989 0.059054 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4658(4) 0.7652(2) -0.0092(3) 0.0341(11) Uani 1 1 d . . . . .
H9 H 0.489093 0.769246 -0.057797 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3774(4) 0.7861(2) -0.0080(3) 0.0325(12) Uani 1 1 d . . . . .
H10 H 0.340947 0.803404 -0.055648 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3443(3) 0.78080(19) 0.0651(3) 0.0256(10) Uani 1 1 d . . . . .
H11 H 0.285074 0.794797 0.066324 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3980(3) 0.75483(18) 0.1372(3) 0.0210(9) Uani 1 1 d . . . . .
H12 H 0.375156 0.751950 0.186127 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4978(3) 0.64939(18) 0.2762(3) 0.0132(8) Uani 1 1 d . . . . .
H13A H 0.434526 0.663517 0.270511 0.016 Uiso 1 1 calc R . . . .
H13B H 0.525131 0.647657 0.335582 0.016 Uiso 1 1 calc R . . . .
C14 C 0.4084(3) 0.56752(16) 0.1388(3) 0.0166(8) Uani 1 1 d . . . . .
C15 C 0.3241(4) 0.5977(2) 0.1296(4) 0.0303(12) Uani 1 1 d . . . . .
H15 H 0.313375 0.625479 0.169862 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2554(4) 0.5854(2) 0.0582(4) 0.0359(14) Uani 1 1 d . . . . .
H16 H 0.198880 0.605581 0.051278 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2699(4) 0.5440(2) -0.0019(3) 0.0306(11) Uani 1 1 d . . . . .
H17 H 0.223165 0.535541 -0.048066 0.037 Uiso 1 1 calc R . . . .
C18 C 0.3552(3) 0.51530(18) 0.0075(3) 0.0227(9) Uani 1 1 d . . . . .
H18 H 0.365856 0.487891 -0.033174 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4245(3) 0.52690(17) 0.0766(3) 0.0176(8) Uani 1 1 d . . . . .
H19 H 0.481770 0.507831 0.081848 0.021 Uiso 1 1 calc R . . . .
C20 C 0.4651(3) 0.52107(17) 0.3088(3) 0.0178(9) Uani 1 1 d . . . . .
C21 C 0.3783(5) 0.5213(3) 0.3279(5) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.333958 0.549469 0.302585 0.066 Uiso 1 1 calc R . . . .
C22 C 0.3576(5) 0.4791(4) 0.3855(6) 0.071(3) Uani 1 1 d . . . . .
H22 H 0.298939 0.479022 0.398066 0.085 Uiso 1 1 calc R . . . .
C23 C 0.4219(4) 0.4381(2) 0.4237(3) 0.0340(12) Uani 1 1 d . . . . .
H23 H 0.406605 0.410253 0.461820 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5087(4) 0.4375(2) 0.4066(3) 0.0309(11) Uani 1 1 d . . . . .
H24 H 0.552951 0.409825 0.433565 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5301(4) 0.4792(2) 0.3477(3) 0.0256(10) Uani 1 1 d . . . . .
H25 H 0.588635 0.478608 0.334775 0.031 Uiso 1 1 calc R . . . .
C26 C 0.9830(3) 0.73994(17) 0.3798(3) 0.0172(9) Uani 1 1 d . . . . .
C27 C 1.0782(3) 0.74789(18) 0.4023(3) 0.0228(9) Uani 1 1 d . . . . .
H27 H 1.116102 0.734144 0.367053 0.027 Uiso 1 1 calc R . . . .
C28 C 1.1165(4) 0.7764(2) 0.4774(3) 0.0291(11) Uani 1 1 d . . . . .
H28 H 1.180245 0.781262 0.493128 0.035 Uiso 1 1 calc R . . . .
C29 C 1.0585(4) 0.7979(3) 0.5299(3) 0.0387(13) Uani 1 1 d . . . . .
H29 H 1.084035 0.816204 0.580964 0.046 Uiso 1 1 calc R . . . .
C30 C 0.9640(4) 0.7919(3) 0.5054(4) 0.0508(17) Uani 1 1 d . . . . .
H30 H 0.925509 0.807746 0.538736 0.061 Uiso 1 1 calc R . . . .
C31 C 0.9260(4) 0.7621(2) 0.4310(3) 0.0307(10) Uani 1 1 d . . . . .
H31 H 0.862200 0.757111 0.415417 0.037 Uiso 1 1 calc R . . . .
C32 C 0.9074(4) 0.7672(2) 0.2059(4) 0.0363(14) Uani 1 1 d . . . . .
C36 C 0.8043(5) 0.8227(3) 0.0987(4) 0.0471(17) Uani 1 1 d . . . . .
H36 H 0.744524 0.833766 0.072653 0.057 Uiso 0.669(10) 1 calc R . P A 1
H36A H 0.758113 0.816895 0.051209 0.057 Uiso 0.331(10) 1 calc R . P A 2
C37 C 0.8203(4) 0.7769(2) 0.1582(3) 0.0364(12) Uani 1 1 d . . . . .
H37 H 0.771426 0.752267 0.166332 0.044 Uiso 1 1 calc R . . . .
C38 C 0.9997(3) 0.65169(19) 0.2461(3) 0.0170(9) Uani 1 1 d . . . . .
H38A H 0.981440 0.648172 0.185603 0.020 Uiso 1 1 calc R . . . .
H38B H 1.062786 0.666892 0.258967 0.020 Uiso 1 1 calc R . . . .
C39 C 1.0736(3) 0.5763(2) 0.3924(3) 0.0227(9) Uani 1 1 d . . . . .
C40 C 1.1653(6) 0.5869(4) 0.4038(6) 0.075(3) Uani 1 1 d . . . . .
H40 H 1.190603 0.597689 0.358052 0.089 Uiso 1 1 calc R . . . .
C41 C 1.2221(6) 0.5823(4) 0.4818(6) 0.067(3) Uani 1 1 d . . . . .
H41 H 1.283262 0.595209 0.488694 0.080 Uiso 0.682(11) 1 calc R . P B 1
H41A H 1.285460 0.576694 0.486550 0.080 Uiso 0.318(11) 1 calc R . P B 2
C45 C 1.0429(4) 0.5243(2) 0.2250(3) 0.0245(10) Uani 1 1 d . . . . .
C48 C 1.1061(5) 0.4393(4) 0.1230(6) 0.074(3) Uani 1 1 d . . . . .
H48 H 1.123654 0.408439 0.090183 0.088 Uiso 0.481(12) 1 calc R . P C 1
H48A H 1.113682 0.421363 0.073113 0.088 Uiso 0.519(12) 1 calc R . P C 2
C51 C 0.6921(3) 0.4422(2) 0.2016(3) 0.0255(9) Uani 1 1 d . . . . .
H51 H 0.631405 0.454874 0.181872 0.031 Uiso 1 1 calc R . . . .
C52 C 0.8057(4) 0.3622(2) 0.2126(5) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.831432 0.355265 0.163814 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.805088 0.324332 0.242548 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.842719 0.391708 0.248192 0.090 Uiso 1 1 calc GR . . . .
C53 C 0.6468(4) 0.3445(2) 0.1356(4) 0.0389(12) Uani 1 1 d . . . . .
H53A H 0.587128 0.363734 0.123925 0.058 Uiso 1 1 calc GR . . . .
H53B H 0.643198 0.306578 0.164715 0.058 Uiso 1 1 calc GR . . . .
H53C H 0.666351 0.336459 0.083974 0.058 Uiso 1 1 calc GR . . . .
C33A C 0.9906(6) 0.7925(3) 0.1772(5) 0.035(2) Uani 0.669(10) 1 d . . P A 1
H33A H 1.049896 0.778648 0.200456 0.042 Uiso 0.669(10) 1 calc R . P A 1
C34A C 0.9765(7) 0.8368(3) 0.1157(5) 0.040(2) Uani 0.669(10) 1 d . . P A 1
H34A H 1.027312 0.855068 0.099929 0.048 Uiso 0.669(10) 1 calc R . P A 1
C35A C 0.8889(8) 0.8546(4) 0.0772(6) 0.047(3) Uani 0.669(10) 1 d . . P A 1
H35A H 0.880883 0.886081 0.037874 0.056 Uiso 0.669(10) 1 calc R . P A 1
C42A C 1.1944(9) 0.5612(5) 0.5436(6) 0.052(3) Uani 0.682(11) 1 d . . P B 1
H42A H 1.234633 0.558411 0.595423 0.062 Uiso 0.682(11) 1 calc R . P B 1
C43A C 1.1045(9) 0.5424(7) 0.5344(6) 0.077(4) Uani 0.682(11) 1 d . . P B 1
H43A H 1.084317 0.525922 0.580126 0.093 Uiso 0.682(11) 1 calc R . P B 1
C44A C 1.0431(7) 0.5476(6) 0.4580(6) 0.061(3) Uani 0.682(11) 1 d . . P B 1
H44A H 0.983140 0.532351 0.450860 0.073 Uiso 0.682(11) 1 calc R . P B 1
C46A C 1.109(2) 0.4853(12) 0.2505(14) 0.142(16) Uani 0.481(12) 1 d . . P C 1
H46A H 1.140666 0.487625 0.305921 0.170 Uiso 0.481(12) 1 calc R . P C 1
C47A C 1.136(2) 0.4397(12) 0.1988(15) 0.135(15) Uani 0.481(12) 1 d . . P C 1
H47A H 1.176345 0.409123 0.222971 0.161 Uiso 0.481(12) 1 calc R . P C 1
C49A C 1.0444(11) 0.4868(8) 0.0849(10) 0.066(5) Uani 0.481(12) 1 d . U P C 1
H49A H 1.026051 0.489327 0.026940 0.080 Uiso 0.481(12) 1 calc R . P C 1
C50A C 1.0127(13) 0.5288(11) 0.1364(10) 0.096(9) Uani 0.481(12) 1 d . . P C 1
H50A H 0.972009 0.559646 0.113257 0.115 Uiso 0.481(12) 1 calc R . P C 1
C33B C 0.9479(11) 0.8256(6) 0.2235(9) 0.022(2) Uani 0.331(10) 1 d . . P A 2
H33B H 0.990366 0.831472 0.273510 0.027 Uiso 0.331(10) 1 calc R . P A 2
C34B C 0.9265(11) 0.8740(6) 0.1692(9) 0.022(2) Uani 0.331(10) 1 d . . P A 2
H34B H 0.963578 0.908836 0.174730 0.027 Uiso 0.331(10) 1 calc R . P A 2
C35B C 0.8474(12) 0.8696(7) 0.1055(10) 0.022(2) Uani 0.331(10) 1 d . . P A 2
H35B H 0.828739 0.902269 0.069308 0.027 Uiso 0.331(10) 1 calc R . P A 2
C42B C 1.1845(17) 0.5860(10) 0.5543(15) 0.040(5) Uani 0.318(11) 1 d . U P B 2
H42B H 1.218733 0.575677 0.606987 0.048 Uiso 0.318(11) 1 calc R . P B 2
C43B C 1.0911(12) 0.6062(7) 0.5427(10) 0.032(4) Uani 0.318(11) 1 d . . P B 2
H43B H 1.067550 0.620991 0.587620 0.039 Uiso 0.318(11) 1 calc R . P B 2
C44B C 1.0362(10) 0.6035(6) 0.4629(9) 0.023(3) Uani 0.318(11) 1 d . U P B 2
H44B H 0.976001 0.618637 0.453196 0.028 Uiso 0.318(11) 1 calc R . P B 2
C46B C 1.1258(9) 0.5276(7) 0.2090(10) 0.051(4) Uani 0.519(12) 1 d . . P C 2
H46B H 1.163430 0.560815 0.229039 0.061 Uiso 0.519(12) 1 calc R . P C 2
C47B C 1.1594(9) 0.4818(6) 0.1619(9) 0.046(3) Uani 0.519(12) 1 d . U P C 2
H47B H 1.221554 0.482055 0.158735 0.055 Uiso 0.519(12) 1 calc R . P C 2
C49B C 1.0281(12) 0.4221(7) 0.1696(13) 0.072(5) Uani 0.519(12) 1 d . U P C 2
H49B H 1.008967 0.381935 0.174508 0.086 Uiso 0.519(12) 1 calc R . P C 2
C50B C 0.9893(11) 0.4713(7) 0.2031(17) 0.102(9) Uani 0.519(12) 1 d . . P C 2
H50B H 0.928767 0.469420 0.211096 0.122 Uiso 0.519(12) 1 calc R . P C 2
Cl3 Cl 0.24369(7) 0.69680(5) 0.26844(8) 0.0263(2) 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
Sm1 Cl1 2.6973(12) . ?
Sm1 Cl2 2.6974(13) . ?
Sm1 O1 2.382(3) . ?
Sm1 O2 2.416(3) . ?
Sm1 O3 2.422(4) . ?
Sm1 O4 2.382(3) . ?
Sm1 O5 2.352(3) . ?
P1 O1 1.497(3) . ?
P1 C1 1.793(4) . ?
P1 C7 1.784(4) . ?
P1 C13 1.811(4) . ?
P2 O2 1.496(3) . ?
P2 C13 1.816(4) . ?
P2 C14 1.797(4) . ?
P2 C20 1.806(4) . ?
P3 O4 1.491(3) . ?
P3 C38 1.809(4) . ?
P3 C39 1.791(4) . ?
P3 C45 1.794(5) . ?
P4 O5 1.490(4) . ?
P4 C26 1.794(4) . ?
P4 C32 1.786(5) . ?
P4 C38 1.816(5) . ?
O3 C51 1.241(6) . ?
N1 C51 1.323(6) . ?
N1 C52 1.432(7) . ?
N1 C53 1.451(6) . ?
C1 C2 1.394(6) . ?
C1 C6 1.396(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(6) . ?
C7 C12 1.393(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.389(7) . ?
C14 C19 1.403(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(8) . ?
C20 C25 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(6) . ?
C26 C31 1.388(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.408(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9300 . ?
C32 C37 1.376(8) . ?
C32 C33A 1.506(11) . ?
C32 C33B 1.413(15) . ?
C36 H36 0.9300 . ?
C36 H36A 0.9300 . ?
C36 C37 1.379(7) . ?
C36 C35A 1.532(14) . ?
C36 C35B 1.199(17) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.348(10) . ?
C39 C44A 1.392(10) . ?
C39 C44B 1.498(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(12) . ?
C41 H41 0.9300 . ?
C41 H41A 0.9300 . ?
C41 C42A 1.249(17) . ?
C41 C42B 1.41(3) . ?
C45 C46A 1.297(16) . ?
C45 C50A 1.424(16) . ?
C45 C46B 1.304(13) . ?
C45 C50B 1.405(12) . ?
C48 H48 0.9300 . ?
C48 H48A 0.9300 . ?
C48 C47A 1.22(2) . ?
C48 C49A 1.433(18) . ?
C48 C47B 1.294(13) . ?
C48 C49B 1.55(2) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.379(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.373(14) . ?
C35A H35A 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.368(19) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.388(14) . ?
C44A H44A 0.9300 . ?
C46A H46A 0.9300 . ?
C46A C47A 1.41(3) . ?
C47A H47A 0.9300 . ?
C49A H49A 0.9300 . ?
C49A C50A 1.387(19) . ?
C50A H50A 0.9300 . ?
C33B H33B 0.9300 . ?
C33B C34B 1.373(18) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.40(2) . ?
C35B H35B 0.9300 . ?
C42B H42B 0.9300 . ?
C42B C43B 1.42(3) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.39(2) . ?
C44B H44B 0.9300 . ?
C46B H46B 0.9300 . ?
C46B C47B 1.412(15) . ?
C47B H47B 0.9300 . ?
C49B H49B 0.9300 . ?
C49B C50B 1.381(19) . ?
C50B H50B 0.9300 . ?

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
Cl1 Sm1 Cl2 174.20(3) . . ?
O1 Sm1 Cl1 85.86(8) . . ?
O1 Sm1 Cl2 92.43(8) . . ?
O1 Sm1 O2 70.92(10) . . ?
O1 Sm1 O3 139.59(10) . . ?
O2 Sm1 Cl1 102.83(8) . . ?
O2 Sm1 Cl2 81.78(8) . . ?
O2 Sm1 O3 71.23(10) . . ?
O3 Sm1 Cl1 89.16(8) . . ?
O3 Sm1 Cl2 95.71(8) . . ?
O4 Sm1 Cl1 83.93(9) . . ?
O4 Sm1 Cl2 94.50(9) . . ?
O4 Sm1 O1 145.91(11) . . ?
O4 Sm1 O2 143.14(13) . . ?
O4 Sm1 O3 72.71(10) . . ?
O5 Sm1 Cl1 86.55(9) . . ?
O5 Sm1 Cl2 87.65(9) . . ?
O5 Sm1 O1 73.58(12) . . ?
O5 Sm1 O2 142.36(10) . . ?
O5 Sm1 O3 146.11(10) . . ?
O5 Sm1 O4 73.40(11) . . ?
O1 P1 C1 110.35(19) . . ?
O1 P1 C7 112.12(19) . . ?
O1 P1 C13 110.31(19) . . ?
C1 P1 C13 107.9(2) . . ?
C7 P1 C1 107.44(19) . . ?
C7 P1 C13 108.6(2) . . ?
O2 P2 C13 112.41(18) . . ?
O2 P2 C14 110.45(19) . . ?
O2 P2 C20 109.63(19) . . ?
C14 P2 C13 109.77(18) . . ?
C14 P2 C20 107.6(2) . . ?
C20 P2 C13 106.83(19) . . ?
O4 P3 C38 112.1(2) . . ?
O4 P3 C39 110.5(2) . . ?
O4 P3 C45 111.1(2) . . ?
C39 P3 C38 108.4(2) . . ?
C39 P3 C45 108.1(2) . . ?
C45 P3 C38 106.5(2) . . ?
O5 P4 C26 110.7(2) . . ?
O5 P4 C32 110.5(2) . . ?
O5 P4 C38 111.89(19) . . ?
C26 P4 C38 110.0(2) . . ?
C32 P4 C26 107.6(2) . . ?
C32 P4 C38 105.9(3) . . ?
P1 O1 Sm1 139.10(19) . . ?
P2 O2 Sm1 137.02(17) . . ?
C51 O3 Sm1 133.9(3) . . ?
P3 O4 Sm1 139.22(18) . . ?
P4 O5 Sm1 140.11(19) . . ?
C51 N1 C52 121.4(4) . . ?
C51 N1 C53 121.4(4) . . ?
C52 N1 C53 116.7(4) . . ?
C2 C1 P1 118.4(3) . . ?
C2 C1 C6 119.5(4) . . ?
C6 C1 P1 121.7(4) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 118.9(3) . . ?
C12 C7 P1 121.4(3) . . ?
C12 C7 C8 119.5(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 119.3(4) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
P1 C13 P2 113.7(2) . . ?
P1 C13 H13A 108.8 . . ?
P1 C13 H13B 108.8 . . ?
P2 C13 H13A 108.8 . . ?
P2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 P2 122.6(3) . . ?
C15 C14 C19 120.1(4) . . ?
C19 C14 P2 117.0(3) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P2 122.3(4) . . ?
C21 C20 C25 119.3(5) . . ?
C25 C20 P2 118.4(4) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(4) . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 120.6(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P4 123.9(4) . . ?
C31 C26 P4 115.7(3) . . ?
C31 C26 C27 120.3(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.1(5) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C37 C32 P4 119.5(4) . . ?
C37 C32 C33A 119.7(5) . . ?
C37 C32 C33B 106.4(7) . . ?
C33A C32 P4 118.2(5) . . ?
C33B C32 P4 121.6(6) . . ?
C37 C36 H36 121.3 . . ?
C37 C36 H36A 118.6 . . ?
C37 C36 C35A 117.4(6) . . ?
C35A C36 H36 121.3 . . ?
C35B C36 H36A 118.6 . . ?
C35B C36 C37 122.9(9) . . ?
C32 C37 C36 120.9(6) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
P3 C38 P4 114.2(2) . . ?
P3 C38 H38A 108.7 . . ?
P3 C38 H38B 108.7 . . ?
P4 C38 H38A 108.7 . . ?
P4 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 P3 123.6(5) . . ?
C40 C39 C44A 116.4(6) . . ?
C40 C39 C44B 110.1(8) . . ?
C44A C39 P3 117.5(6) . . ?
C44B C39 P3 116.2(6) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(9) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 H41A 120.0 . . ?
C40 C41 C42B 120.0(12) . . ?
C42A C41 C40 122.2(10) . . ?
C42A C41 H41 118.9 . . ?
C42B C41 H41A 120.0 . . ?
C46A C45 P3 124.8(10) . . ?
C46A C45 C50A 115.3(12) . . ?
C50A C45 P3 119.5(7) . . ?
C46B C45 P3 124.7(6) . . ?
C46B C45 C50B 119.8(9) . . ?
C50B C45 P3 114.4(8) . . ?
C47A C48 H48 120.1 . . ?
C47A C48 C49A 119.8(11) . . ?
C49A C48 H48 120.1 . . ?
C47B C48 H48A 124.1 . . ?
C47B C48 C49B 111.8(10) . . ?
C49B C48 H48A 124.1 . . ?
O3 C51 N1 124.4(4) . . ?
O3 C51 H51 117.8 . . ?
N1 C51 H51 117.8 . . ?
N1 C52 H52A 109.5 . . ?
N1 C52 H52B 109.5 . . ?
N1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C53 H53A 109.5 . . ?
N1 C53 H53B 109.5 . . ?
N1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C32 C33A H33A 120.9 . . ?
C34A C33A C32 118.2(7) . . ?
C34A C33A H33A 120.9 . . ?
C33A C34A H34A 119.4 . . ?
C35A C34A C33A 121.2(9) . . ?
C35A C34A H34A 119.4 . . ?
C36 C35A H35A 119.9 . . ?
C34A C35A C36 120.2(7) . . ?
C34A C35A H35A 119.9 . . ?
C41 C42A H42A 120.2 . . ?
C41 C42A C43A 119.5(8) . . ?
C43A C42A H42A 120.2 . . ?
C42A C43A H43A 119.5 . . ?
C42A C43A C44A 121.0(11) . . ?
C44A C43A H43A 119.5 . . ?
C39 C44A H44A 120.9 . . ?
C43A C44A C39 118.1(10) . . ?
C43A C44A H44A 120.9 . . ?
C45 C46A H46A 118.1 . . ?
C45 C46A C47A 123.7(16) . . ?
C47A C46A H46A 118.1 . . ?
C48 C47A C46A 121.5(16) . . ?
C48 C47A H47A 119.3 . . ?
C46A C47A H47A 119.3 . . ?
C48 C49A H49A 120.7 . . ?
C50A C49A C48 118.6(14) . . ?
C50A C49A H49A 120.7 . . ?
C45 C50A H50A 120.2 . . ?
C49A C50A C45 119.6(14) . . ?
C49A C50A H50A 120.2 . . ?
C32 C33B H33B 118.9 . . ?
C34B C33B C32 122.1(12) . . ?
C34B C33B H33B 118.9 . . ?
C33B C34B H34B 120.9 . . ?
C33B C34B C35B 118.2(14) . . ?
C35B C34B H34B 120.9 . . ?
C36 C35B C34B 118.3(12) . . ?
C36 C35B H35B 120.9 . . ?
C34B C35B H35B 120.9 . . ?
C41 C42B H42B 121.8 . . ?
C41 C42B C43B 116.4(17) . . ?
C43B C42B H42B 121.8 . . ?
C42B C43B H43B 120.8 . . ?
C44B C43B C42B 118.5(17) . . ?
C44B C43B H43B 120.8 . . ?
C39 C44B H44B 120.0 . . ?
C43B C44B C39 120.0(13) . . ?
C43B C44B H44B 120.0 . . ?
C45 C46B H46B 119.4 . . ?
C45 C46B C47B 121.2(9) . . ?
C47B C46B H46B 119.4 . . ?
C48 C47B C46B 121.9(10) . . ?
C48 C47B H47B 119.1 . . ?
C46B C47B H47B 119.1 . . ?
C48 C49B H49B 122.7 . . ?
C50B C49B C48 114.5(13) . . ?
C50B C49B H49B 122.7 . . ?
C45 C50B H50B 120.6 . . ?
C49B C50B C45 118.9(13) . . ?
C49B C50B H50B 120.6 . . ?

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
Sm1 O3 C51 N1 164.9(3) . . . . ?
P1 C1 C2 C3 173.2(4) . . . . ?
P1 C1 C6 C5 -172.1(4) . . . . ?
P1 C7 C8 C9 -174.9(4) . . . . ?
P1 C7 C12 C11 175.7(3) . . . . ?
P2 C14 C15 C16 -172.7(5) . . . . ?
P2 C14 C19 C18 172.3(3) . . . . ?
P2 C20 C21 C22 178.2(7) . . . . ?
P2 C20 C25 C24 -179.2(4) . . . . ?
P3 C39 C40 C41 -175.5(7) . . . . ?
P3 C39 C44A C43A 174.4(9) . . . . ?
P3 C39 C44B C43B -179.0(10) . . . . ?
P3 C45 C46A C47A 171(3) . . . . ?
P3 C45 C50A C49A -176.9(16) . . . . ?
P3 C45 C46B C47B 174.2(12) . . . . ?
P3 C45 C50B C49B -164.6(18) . . . . ?
P4 C26 C27 C28 176.8(4) . . . . ?
P4 C26 C31 C30 -175.8(5) . . . . ?
P4 C32 C37 C36 -179.9(5) . . . . ?
P4 C32 C33A C34A 177.2(6) . . . . ?
P4 C32 C33B C34B -172.3(12) . . . . ?
O1 P1 C1 C2 -59.0(4) . . . . ?
O1 P1 C1 C6 114.0(4) . . . . ?
O1 P1 C7 C8 -13.3(4) . . . . ?
O1 P1 C7 C12 171.6(3) . . . . ?
O1 P1 C13 P2 -38.8(3) . . . . ?
O2 P2 C13 P1 41.5(3) . . . . ?
O2 P2 C14 C15 -160.7(4) . . . . ?
O2 P2 C14 C19 24.8(4) . . . . ?
O2 P2 C20 C21 -170.6(5) . . . . ?
O2 P2 C20 C25 8.1(4) . . . . ?
O4 P3 C38 P4 39.9(3) . . . . ?
O4 P3 C39 C40 175.4(6) . . . . ?
O4 P3 C39 C44A 13.8(7) . . . . ?
O4 P3 C39 C44B -42.9(7) . . . . ?
O4 P3 C45 C46A -109(2) . . . . ?
O4 P3 C45 C50A 77.4(13) . . . . ?
O4 P3 C45 C46B -177.5(11) . . . . ?
O4 P3 C45 C50B -9.6(13) . . . . ?
O5 P4 C26 C27 155.0(3) . . . . ?
O5 P4 C26 C31 -30.1(4) . . . . ?
O5 P4 C32 C37 -7.1(6) . . . . ?
O5 P4 C32 C33A -168.9(5) . . . . ?
O5 P4 C32 C33B 129.7(9) . . . . ?
O5 P4 C38 P3 -40.0(3) . . . . ?
C1 P1 O1 Sm1 97.0(3) . . . . ?
C1 P1 C7 C8 108.1(4) . . . . ?
C1 P1 C7 C12 -67.0(4) . . . . ?
C1 P1 C13 P2 -159.4(2) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 C1 -1.4(9) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C7 P1 O1 Sm1 -143.2(3) . . . . ?
C7 P1 C1 C2 178.5(4) . . . . ?
C7 P1 C1 C6 -8.5(5) . . . . ?
C7 P1 C13 P2 84.4(3) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 -0.7(6) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
C13 P1 O1 Sm1 -22.1(3) . . . . ?
C13 P1 C1 C2 61.6(4) . . . . ?
C13 P1 C1 C6 -125.4(4) . . . . ?
C13 P1 C7 C8 -135.4(3) . . . . ?
C13 P1 C7 C12 49.4(4) . . . . ?
C13 P2 O2 Sm1 14.4(3) . . . . ?
C13 P2 C14 C15 -36.2(5) . . . . ?
C13 P2 C14 C19 149.3(3) . . . . ?
C13 P2 C20 C21 67.4(6) . . . . ?
C13 P2 C20 C25 -113.9(4) . . . . ?
C14 P2 O2 Sm1 137.4(2) . . . . ?
C14 P2 C13 P1 -81.8(3) . . . . ?
C14 P2 C20 C21 -50.5(6) . . . . ?
C14 P2 C20 C25 128.2(4) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C15 C14 C19 C18 -2.3(6) . . . . ?
C15 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
C17 C18 C19 C14 0.9(7) . . . . ?
C19 C14 C15 C16 1.6(8) . . . . ?
C20 P2 O2 Sm1 -104.2(3) . . . . ?
C20 P2 C13 P1 161.8(2) . . . . ?
C20 P2 C14 C15 79.7(4) . . . . ?
C20 P2 C14 C19 -94.8(4) . . . . ?
C20 C21 C22 C23 0.6(14) . . . . ?
C21 C20 C25 C24 -0.4(8) . . . . ?
C21 C22 C23 C24 0.2(13) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C24 C25 C20 1.3(7) . . . . ?
C25 C20 C21 C22 -0.5(11) . . . . ?
C26 P4 O5 Sm1 -135.7(3) . . . . ?
C26 P4 C32 C37 -128.1(5) . . . . ?
C26 P4 C32 C33A 70.1(6) . . . . ?
C26 P4 C32 C33B 8.7(10) . . . . ?
C26 P4 C38 P3 83.5(3) . . . . ?
C26 C27 C28 C29 -1.0(7) . . . . ?
C27 C26 C31 C30 -0.7(8) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 2.9(10) . . . . ?
C29 C30 C31 C26 -1.8(10) . . . . ?
C31 C26 C27 C28 2.1(7) . . . . ?
C32 P4 O5 Sm1 105.2(4) . . . . ?
C32 P4 C26 C27 -84.2(4) . . . . ?
C32 P4 C26 C31 90.8(4) . . . . ?
C32 P4 C38 P3 -160.5(3) . . . . ?
C32 C33A C34A C35A -4.4(12) . . . . ?
C32 C33B C34B C35B 16(2) . . . . ?
C37 C32 C33A C34A 15.5(10) . . . . ?
C37 C32 C33B C34B -30.7(17) . . . . ?
C37 C36 C35A C34A 0.9(11) . . . . ?
C37 C36 C35B C34B 11(2) . . . . ?
C38 P3 O4 Sm1 11.9(4) . . . . ?
C38 P3 C39 C40 -61.4(7) . . . . ?
C38 P3 C39 C44A 137.0(6) . . . . ?
C38 P3 C39 C44B 80.3(7) . . . . ?
C38 P3 C45 C46A 128(2) . . . . ?
C38 P3 C45 C50A -45.0(13) . . . . ?
C38 P3 C45 C46B 60.1(11) . . . . ?
C38 P3 C45 C50B -132.0(13) . . . . ?
C38 P4 O5 Sm1 -12.6(4) . . . . ?
C38 P4 C26 C27 30.8(4) . . . . ?
C38 P4 C26 C31 -154.3(3) . . . . ?
C38 P4 C32 C37 114.3(5) . . . . ?
C38 P4 C32 C33A -47.5(5) . . . . ?
C38 P4 C32 C33B -108.9(9) . . . . ?
C39 P3 O4 Sm1 132.9(3) . . . . ?
C39 P3 C38 P4 -82.3(3) . . . . ?
C39 P3 C45 C46A 12(2) . . . . ?
C39 P3 C45 C50A -161.3(13) . . . . ?
C39 P3 C45 C46B -56.2(11) . . . . ?
C39 P3 C45 C50B 111.7(13) . . . . ?
C39 C40 C41 C42A 8.5(15) . . . . ?
C39 C40 C41 C42B -20.6(17) . . . . ?
C40 C39 C44A C43A 11.5(15) . . . . ?
C40 C39 C44B C43B -32.3(14) . . . . ?
C40 C41 C42A C43A -0.4(17) . . . . ?
C40 C41 C42B C43B -12(2) . . . . ?
C41 C42A C43A C44A -1.5(19) . . . . ?
C41 C42B C43B C44B 19(2) . . . . ?
C45 P3 O4 Sm1 -107.1(3) . . . . ?
C45 P3 C38 P4 161.6(2) . . . . ?
C45 P3 C39 C40 53.7(7) . . . . ?
C45 P3 C39 C44A -107.9(7) . . . . ?
C45 P3 C39 C44B -164.6(6) . . . . ?
C45 C46A C47A C48 10(6) . . . . ?
C45 C46B C47B C48 10(3) . . . . ?
C48 C49A C50A C45 1(3) . . . . ?
C48 C49B C50B C45 -27(3) . . . . ?
C52 N1 C51 O3 -2.6(9) . . . . ?
C53 N1 C51 O3 -173.7(5) . . . . ?
C33A C32 C37 C36 -18.4(9) . . . . ?
C33A C34A C35A C36 -3.4(13) . . . . ?
C35A C36 C37 C32 10.3(9) . . . . ?
C42A C43A C44A C39 -4.3(19) . . . . ?
C44A C39 C40 C41 -13.7(13) . . . . ?
C46A C45 C50A C49A 9(3) . . . . ?
C47A C48 C49A C50A -6(3) . . . . ?
C49A C48 C47A C46A 1(5) . . . . ?
C50A C45 C46A C47A -15(5) . . . . ?
C33B C32 C37 C36 37.6(10) . . . . ?
C33B C34B C35B C36 -3(3) . . . . ?
C35B C36 C37 C32 -31.2(15) . . . . ?
C42B C43B C44B C39 4(2) . . . . ?
C44B C39 C40 C41 40.8(12) . . . . ?
C46B C45 C50B C49B 4(3) . . . . ?
C47B C48 C49B C50B 40(2) . . . . ?
C49B C48 C47B C46B -32(2) . . . . ?
C50B C45 C46B C47B 7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.457
_oxdiff_exptl_absorpt_empirical_full_min 0.120
####################################################################### 
# 
# 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_p144-22_1
_database_code_depnum_ccdc_archive 'CCDC 1983189'
loop_
_audit_author_name
_audit_author_address
'Ji-Dong Leng'
;Guangzhou University
China
;
_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_p144-22_1           
;
PROBLEM: Atom C20B            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This alert is generated because it is a carbon atom of a disordered 
      phenyl ring.
;
_vrf_PLAT220_p144-22_1           
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range       10.0 Ratio 
RESPONSE: This alert is generated because of the disordered phenyl rings. 
;
_vrf_PLAT971_p144-22_1           
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From Dy1             2.53 eA-3  
RESPONSE: The residual density peak could not be modelled as any chemically
          sensible species. Its presence is likely due to the presence
          of a strong absorber in its proximity (dysprosium) and/or imperfections
          in the absorption corrections.
;
_vrf_PLAT972_p144-22_1           
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Dy1            -3.11 eA-3  
RESPONSE: The residual density peak could not be modelled as any chemically
          sensible species. Its presence is likely due to the presence
          of a strong absorber in its proximity (dysprosium) and/or imperfections
          in the absorption corrections.
;
# end Validation Reply Form
_refine_special_details          
;
Restraints were applied to C16B, which is a carbon atom of a disordered phenyl ring, 
to prevent it from becoming non-positive-definite.
;
_audit_creation_date             2020-04-04
_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         'C53 H51 Cl2 Dy N O5 P4, Cl'
_chemical_formula_sum            'C53 H51 Cl3 Dy N O5 P4'
_chemical_formula_weight         1174.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy Cl C P O N'
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'
Dy Dy -9.8046 9.8477 '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'
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                   14.6454(2)
_cell_length_b                   21.8071(2)
_cell_length_c                   16.3345(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.7730(10)
_cell_angle_gamma                90
_cell_volume                     5107.07(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23549
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6610
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35021
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.876
_diffrn_reflns_theta_min         3.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00 100.00   0.50    0.21    --   45.75  78.00  -6.00  104
  2  ω    145.00 171.00   0.50    0.84    --  106.06  78.00  -6.00   52
  3  ω     91.00 159.00   0.50    0.84    --  106.06  30.00 -90.00  136
  4  ω     93.00 173.00   0.50    0.84    --  106.06  30.00 -60.00  160
  5  ω     52.00  99.00   0.50    0.84    --  106.06 -77.00 120.00   94
  6  ω     42.00  73.00   0.50    0.84    --  106.06 -61.00  60.00   62
  7  ω     53.00 100.00   0.50    0.84    --  106.06 -94.00  90.00   94
  8  ω     45.00 113.00   0.50    0.84    --  106.06 -78.00-132.00  136
  9  ω    -24.00  70.00   0.50    0.21    --   45.75 -78.00-132.00  188
 10  ω    -65.00  27.00   0.50    0.21    --  -45.75  78.00  -6.00  184
 11  ω    -62.00 -29.00   0.50    0.84    -- -102.00  61.00-150.00   66
 12  ω    -62.00 -31.00   0.50    0.84    -- -102.00  61.00-180.00   62
 13  ω    -82.00 -51.00   0.50    0.84    -- -102.00  78.00  -6.00   62
 14  ω    -68.00 -33.00   0.50    0.84    -- -102.00  61.00   0.00   70
 15  ω   -114.00 -33.00   0.50    0.84    -- -102.00 125.00   0.00  162
 16  ω    -94.00 -69.00   0.50    0.21    --  -45.75 -78.00-132.00   50
 17  ω   -103.00 -78.00   0.50    0.21    --  -45.75-125.00  30.00   50
 18  ω   -114.00 -73.00   0.50    0.21    --  -45.75-125.00   0.00   82
 19  ω   -104.00 -78.00   0.50    0.84    -- -102.00 -77.00 -60.00   52
 20  ω   -172.00 -78.00   0.50    0.84    -- -102.00 -78.00-132.00  188
 21  ω   -171.00-131.00   0.50    0.84    -- -102.00 -77.00 -60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1018510000
_diffrn_orient_matrix_UB_12      0.0209059000
_diffrn_orient_matrix_UB_13      -0.0078649000
_diffrn_orient_matrix_UB_21      -0.0334405000
_diffrn_orient_matrix_UB_22      -0.0560610000
_diffrn_orient_matrix_UB_23      -0.0554963000
_diffrn_orient_matrix_UB_31      -0.0069387000
_diffrn_orient_matrix_UB_32      -0.0375285000
_diffrn_orient_matrix_UB_33      0.0784144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9376
_reflns_number_total             10251
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.471
_refine_diff_density_min         -2.856
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.054
_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)+(0.1311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1666
_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
Uanis(C16B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Sof(H15A)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=1-FVAR(1)
 Sof(H15)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=FVAR(1)
 Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(2)
 Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(2)
 Sof(H22A)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C23B)=Sof(H23B)=
 Sof(C24B)=Sof(H24B)=1-FVAR(3)
 Sof(H22)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C53(H53A,H53B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C3(H3B), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C15(H15A), C22(H22), C22(H22A), C26(H26), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C4A(H4A), C5A(H5A), C6A(H6A),
 C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C23A(H23A),
 C24A(H24A), C4B(H4B), C5B(H5B), C6B(H6B), C16B(H16B), C17B(H17B), C18B(H18B),
 C20B(H20B), C21B(H21B), C23B(H23B), C24B(H24B)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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
Dy1 Dy 0.74509(2) 0.59155(2) 0.25347(2) 0.01548(11) Uani 1 1 d . . . . .
Cl1 Cl 0.70927(8) 0.59183(4) 0.40579(6) 0.0230(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79026(8) 0.59946(4) 0.10484(6) 0.0221(2) Uani 1 1 d . . . . .
P1 P 0.92248(7) 0.70717(4) 0.28268(6) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.99485(7) 0.57672(4) 0.29228(6) 0.0169(2) Uani 1 1 d . . . . .
P3 P 0.49742(6) 0.57286(4) 0.23505(5) 0.0154(2) Uani 1 1 d . . . . .
P4 P 0.56145(7) 0.70409(4) 0.22840(5) 0.0148(2) Uani 1 1 d . . . . .
O1 O 0.83147(19) 0.67896(12) 0.29119(18) 0.0221(6) Uani 1 1 d . . . . .
O2 O 0.8978(2) 0.55883(12) 0.29985(17) 0.0215(6) Uani 1 1 d . . . . .
O3 O 0.74783(17) 0.48313(14) 0.24062(17) 0.0258(7) Uani 1 1 d . . . . .
O4 O 0.59059(19) 0.55537(11) 0.21709(16) 0.0186(5) Uani 1 1 d . . . . .
O5 O 0.64710(18) 0.67464(11) 0.20902(16) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.7154(3) 0.38714(16) 0.1884(2) 0.0443(11) Uani 1 1 d . . . . .
C1 C 0.9040(4) 0.7674(2) 0.2070(3) 0.0409(13) Uani 1 1 d . . . . .
C2 C 0.8168(3) 0.7760(2) 0.1579(3) 0.0356(10) Uani 1 1 d . . . . .
H2 H 0.768070 0.750319 0.164345 0.043 Uiso 1 1 calc R . . . .
C3 C 0.8010(4) 0.8224(2) 0.0987(3) 0.0448(13) Uani 1 1 d . . . . .
H3A H 0.740753 0.833555 0.072817 0.054 Uiso 0.641(9) 1 calc R . P A 1
H3B H 0.754725 0.816504 0.051133 0.054 Uiso 0.359(9) 1 calc R . P A 2
C7 C 0.9800(3) 0.73992(14) 0.3801(2) 0.0181(7) Uani 1 1 d . . . . .
C8 C 0.9235(3) 0.7603(2) 0.4317(3) 0.0358(10) Uani 1 1 d . . . . .
H8 H 0.859375 0.754498 0.416679 0.043 Uiso 1 1 calc R . . . .
C9 C 0.9617(4) 0.7897(3) 0.5065(4) 0.0607(18) Uani 1 1 d . . . . .
H9 H 0.922813 0.804594 0.540391 0.073 Uiso 1 1 calc R . . . .
C10 C 1.0561(4) 0.7968(3) 0.5301(3) 0.0467(13) Uani 1 1 d . . . . .
H10 H 1.081468 0.814929 0.581212 0.056 Uiso 1 1 calc R . . . .
C11 C 1.1148(3) 0.7767(2) 0.4776(3) 0.0324(10) Uani 1 1 d . . . . .
H11 H 1.178943 0.782251 0.493216 0.039 Uiso 1 1 calc R . . . .
C12 C 1.0763(3) 0.74833(16) 0.4020(3) 0.0260(8) Uani 1 1 d . . . . .
H12 H 1.114555 0.735147 0.366470 0.031 Uiso 1 1 calc R . . . .
C13 C 1.0726(3) 0.57666(17) 0.3931(3) 0.0243(8) Uani 1 1 d . . . . .
C14 C 1.1642(5) 0.5879(3) 0.4028(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 1.189079 0.598634 0.356814 0.080 Uiso 1 1 calc R . . . .
C15 C 1.2223(5) 0.5834(3) 0.4815(5) 0.063(2) Uani 1 1 d . . . . .
H15 H 1.283528 0.597134 0.488879 0.075 Uiso 0.647(9) 1 calc R . P B 1
H15A H 1.286105 0.578262 0.485983 0.075 Uiso 0.353(9) 1 calc R . P B 2
C19 C 1.0409(3) 0.52383(16) 0.2263(3) 0.0249(8) Uani 1 1 d . . . . .
C22 C 1.1038(4) 0.4383(3) 0.1242(5) 0.0627(18) Uani 1 1 d . . . . .
H22 H 1.127866 0.410040 0.091460 0.075 Uiso 0.398(10) 1 calc R . P C 1
H22A H 1.121468 0.413786 0.083423 0.075 Uiso 0.602(10) 1 calc R . P C 2
C25 C 0.9976(3) 0.65216(16) 0.2460(2) 0.0195(8) Uani 1 1 d . . . . .
H25A H 1.061157 0.667400 0.258646 0.023 Uiso 1 1 calc R . . . .
H25B H 0.978846 0.648566 0.185718 0.023 Uiso 1 1 calc R . . . .
C26 C 0.6930(3) 0.44448(18) 0.2012(3) 0.0332(9) Uani 1 1 d . . . . .
H26 H 0.632169 0.456949 0.179298 0.040 Uiso 1 1 calc R . . . .
C27 C 0.8100(5) 0.3643(2) 0.2120(6) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.831342 0.351614 0.162785 0.129 Uiso 1 1 calc GR . . . .
H27B H 0.811548 0.329934 0.249004 0.129 Uiso 1 1 calc GR . . . .
H27C H 0.849940 0.396132 0.239754 0.129 Uiso 1 1 calc GR . . . .
C28 C 0.6493(4) 0.3460(2) 0.1361(4) 0.0479(13) Uani 1 1 d . . . . .
H28A H 0.588473 0.364340 0.125051 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.647238 0.307711 0.164696 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.668912 0.338918 0.084321 0.072 Uiso 1 1 calc GR . . . .
C29 C 0.4085(3) 0.56726(15) 0.1414(2) 0.0193(7) Uani 1 1 d . . . . .
C30 C 0.3228(3) 0.59676(18) 0.1331(3) 0.0314(11) Uani 1 1 d . . . . .
H30 H 0.311610 0.623948 0.173809 0.038 Uiso 1 1 calc R . . . .
C31 C 0.2538(4) 0.5845(2) 0.0620(3) 0.0392(13) Uani 1 1 d . . . . .
H31 H 0.196527 0.604263 0.055412 0.047 Uiso 1 1 calc R . . . .
C32 C 0.2690(3) 0.54359(18) 0.0014(3) 0.0324(10) Uani 1 1 d . . . . .
H32 H 0.221625 0.534938 -0.044354 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3553(3) 0.51562(16) 0.0094(2) 0.0250(8) Uani 1 1 d . . . . .
H33 H 0.366550 0.488985 -0.031908 0.030 Uiso 1 1 calc R . . . .
C34 C 0.4254(3) 0.52743(15) 0.0794(2) 0.0199(7) Uani 1 1 d . . . . .
H34 H 0.483335 0.508704 0.084685 0.024 Uiso 1 1 calc R . . . .
C35 C 0.4663(3) 0.52095(15) 0.3112(2) 0.0209(8) Uani 1 1 d . . . . .
C36 C 0.3797(4) 0.5217(3) 0.3322(4) 0.0542(16) Uani 1 1 d . . . . .
H36 H 0.335052 0.550123 0.307544 0.065 Uiso 1 1 calc R . . . .
C37 C 0.3593(4) 0.4803(3) 0.3899(5) 0.0629(19) Uani 1 1 d . . . . .
H37 H 0.301347 0.481692 0.404808 0.075 Uiso 1 1 calc R . . . .
C38 C 0.4234(3) 0.43726(19) 0.4255(3) 0.0338(10) Uani 1 1 d . . . . .
H38 H 0.408210 0.408764 0.462971 0.041 Uiso 1 1 calc R . . . .
C39 C 0.5100(3) 0.43633(19) 0.4058(3) 0.0317(9) Uani 1 1 d . . . . .
H39 H 0.554044 0.407622 0.430601 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5319(3) 0.47811(17) 0.3490(3) 0.0260(8) Uani 1 1 d . . . . .
H40 H 0.590821 0.477532 0.336055 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4857(3) 0.73263(15) 0.1362(2) 0.0190(7) Uani 1 1 d . . . . .
C42 C 0.5189(3) 0.7358(2) 0.0620(3) 0.0308(9) Uani 1 1 d . . . . .
H42 H 0.577578 0.720477 0.059833 0.037 Uiso 1 1 calc R . . . .
C43 C 0.4636(4) 0.7619(2) -0.0084(3) 0.0397(10) Uani 1 1 d . . . . .
H43 H 0.486555 0.765293 -0.057197 0.048 Uiso 1 1 calc R . . . .
C44 C 0.3747(3) 0.7830(2) -0.0071(3) 0.0351(10) Uani 1 1 d . . . . .
H44 H 0.337274 0.799216 -0.055151 0.042 Uiso 1 1 calc R . . . .
C45 C 0.3429(3) 0.77966(17) 0.0661(3) 0.0281(9) Uani 1 1 d . . . . .
H45 H 0.283600 0.794255 0.067629 0.034 Uiso 1 1 calc R . . . .
C46 C 0.3976(3) 0.75485(16) 0.1382(2) 0.0219(7) Uani 1 1 d . . . . .
H46 H 0.375095 0.753188 0.187480 0.026 Uiso 1 1 calc R . . . .
C47 C 0.5918(3) 0.76776(17) 0.2981(2) 0.0171(7) Uani 1 1 d . . . . .
C48 C 0.6491(3) 0.75657(15) 0.3769(2) 0.0214(8) Uani 1 1 d . . . . .
H48 H 0.664922 0.716568 0.393809 0.026 Uiso 1 1 calc R . . . .
C49 C 0.6821(3) 0.80551(16) 0.4297(2) 0.0231(8) Uani 1 1 d . . . . .
H49 H 0.720003 0.798102 0.481732 0.028 Uiso 1 1 calc R . . . .
C50 C 0.6586(3) 0.86525(18) 0.4046(3) 0.0276(9) Uani 1 1 d . . . . .
H50 H 0.679524 0.897881 0.440121 0.033 Uiso 1 1 calc R . . . .
C51 C 0.6036(4) 0.87594(19) 0.3261(3) 0.0401(13) Uani 1 1 d . . . . .
H51 H 0.588838 0.915994 0.308733 0.048 Uiso 1 1 calc R . . . .
C52 C 0.5705(3) 0.82757(18) 0.2732(3) 0.0306(10) Uani 1 1 d . . . . .
H52 H 0.533833 0.835394 0.220704 0.037 Uiso 1 1 calc R . . . .
C53 C 0.4975(3) 0.64964(15) 0.2790(2) 0.0174(7) Uani 1 1 d . . . . .
H53A H 0.433640 0.663623 0.273201 0.021 Uiso 1 1 calc R . . . .
H53B H 0.525202 0.648099 0.338183 0.021 Uiso 1 1 calc R . . . .
C4A C 0.8858(7) 0.8545(3) 0.0775(5) 0.044(2) Uani 0.641(9) 1 d . . P A 1
H4A H 0.877459 0.885664 0.037731 0.053 Uiso 0.641(9) 1 calc R . P A 1
C5A C 0.9759(6) 0.8375(3) 0.1174(5) 0.041(2) Uani 0.641(9) 1 d . . P A 1
H5A H 1.027343 0.856329 0.103033 0.050 Uiso 0.641(9) 1 calc R . P A 1
C6A C 0.9884(5) 0.7923(3) 0.1786(4) 0.0315(17) Uani 0.641(9) 1 d . . P A 1
H6A H 1.047701 0.777653 0.201669 0.038 Uiso 0.641(9) 1 calc R . P A 1
C16A C 1.1930(8) 0.5608(5) 0.5445(6) 0.043(3) Uani 0.647(9) 1 d . . P B 1
H16A H 1.233392 0.557954 0.596319 0.052 Uiso 0.647(9) 1 calc R . P B 1
C17A C 1.1028(7) 0.5409(6) 0.5356(5) 0.071(4) Uani 0.647(9) 1 d . . P B 1
H17A H 1.082304 0.523694 0.580708 0.085 Uiso 0.647(9) 1 calc R . P B 1
C18A C 1.0418(6) 0.5467(5) 0.4584(5) 0.056(3) Uani 0.647(9) 1 d . . P B 1
H18A H 0.981668 0.530887 0.450418 0.067 Uiso 0.647(9) 1 calc R . P B 1
C20A C 1.0143(10) 0.5290(7) 0.1392(8) 0.054(5) Uani 0.398(10) 1 d . . P C 1
H20A H 0.976658 0.561497 0.116072 0.065 Uiso 0.398(10) 1 calc R . P C 1
C21A C 1.0434(11) 0.4863(8) 0.0870(9) 0.057(5) Uani 0.398(10) 1 d . . P C 1
H21A H 1.023985 0.488982 0.029240 0.068 Uiso 0.398(10) 1 calc R . P C 1
C23A C 1.1244(16) 0.4351(7) 0.2059(11) 0.079(7) Uani 0.398(10) 1 d . . P C 1
H23A H 1.159387 0.401882 0.230503 0.095 Uiso 0.398(10) 1 calc R . P C 1
C24A C 1.0969(14) 0.4786(6) 0.2577(10) 0.063(5) Uani 0.398(10) 1 d . . P C 1
H24A H 1.118246 0.475855 0.315284 0.075 Uiso 0.398(10) 1 calc R . P C 1
C4B C 0.8440(10) 0.8701(6) 0.1055(7) 0.025(3) Uani 0.359(9) 1 d . . P A 2
H4B H 0.825370 0.902807 0.069379 0.030 Uiso 0.359(9) 1 calc R . P A 2
C5B C 0.9221(9) 0.8739(5) 0.1692(8) 0.028(3) Uani 0.359(9) 1 d . . P A 2
H5B H 0.958617 0.909142 0.175544 0.033 Uiso 0.359(9) 1 calc R . P A 2
C6B C 0.9459(9) 0.8249(5) 0.2238(7) 0.026(3) Uani 0.359(9) 1 d . . P A 2
H6B H 0.990719 0.830438 0.272463 0.031 Uiso 0.359(9) 1 calc R . P A 2
C16B C 1.1853(13) 0.5868(8) 0.5542(10) 0.034(4) Uani 0.353(9) 1 d . U P B 2
H16B H 1.220207 0.577841 0.607037 0.040 Uiso 0.353(9) 1 calc R . P B 2
C17B C 1.0889(11) 0.6051(7) 0.5402(8) 0.044(4) Uani 0.353(9) 1 d . . P B 2
H17B H 1.064387 0.619500 0.584795 0.053 Uiso 0.353(9) 1 calc R . P B 2
C18B C 1.0325(9) 0.6016(6) 0.4620(8) 0.032(3) Uani 0.353(9) 1 d . . P B 2
H18B H 0.970767 0.614561 0.452799 0.038 Uiso 0.353(9) 1 calc R . P B 2
C20B C 0.9826(9) 0.4764(7) 0.1928(15) 0.138(10) Uani 0.602(10) 1 d . . P C 2
H20B H 0.922946 0.472501 0.203764 0.166 Uiso 0.602(10) 1 calc R . P C 2
C21B C 1.0171(11) 0.4346(11) 0.142(2) 0.211(18) Uani 0.602(10) 1 d . . P C 2
H21B H 0.978627 0.402473 0.118481 0.253 Uiso 0.602(10) 1 calc R . P C 2
C23B C 1.1626(7) 0.4789(5) 0.1686(8) 0.064(4) Uani 0.602(10) 1 d . . P C 2
H23B H 1.225813 0.477779 0.167345 0.077 Uiso 0.602(10) 1 calc R . P C 2
C24B C 1.1288(7) 0.5222(6) 0.2160(9) 0.083(5) Uani 0.602(10) 1 d . . P C 2
H24B H 1.169645 0.552182 0.242306 0.099 Uiso 0.602(10) 1 calc R . P C 2
Cl32 Cl 0.24258(6) 0.69824(4) 0.26944(6) 0.0255(2) 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
Dy1 Cl1 2.6456(10) . ?
Dy1 Cl2 2.6488(10) . ?
Dy1 O1 2.301(3) . ?
Dy1 O2 2.323(3) . ?
Dy1 O3 2.375(3) . ?
Dy1 O4 2.355(3) . ?
Dy1 O5 2.334(2) . ?
P1 O1 1.500(3) . ?
P1 C1 1.786(4) . ?
P1 C7 1.790(4) . ?
P1 C25 1.811(4) . ?
P2 O2 1.503(3) . ?
P2 C13 1.801(4) . ?
P2 C19 1.800(4) . ?
P2 C25 1.814(4) . ?
P3 O4 1.502(3) . ?
P3 C29 1.800(4) . ?
P3 C35 1.808(4) . ?
P3 C53 1.822(3) . ?
P4 O5 1.499(3) . ?
P4 C41 1.790(4) . ?
P4 C47 1.793(4) . ?
P4 C53 1.812(4) . ?
O3 C26 1.249(5) . ?
N1 C26 1.320(5) . ?
N1 C27 1.449(8) . ?
N1 C28 1.461(6) . ?
C1 C2 1.375(6) . ?
C1 C6A 1.507(10) . ?
C1 C6B 1.397(12) . ?
C2 C3 1.386(6) . ?
C3 C4A 1.526(12) . ?
C3 C4B 1.210(14) . ?
C7 C8 1.371(6) . ?
C7 C12 1.395(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.366(8) . ?
C10 C11 1.403(8) . ?
C11 C12 1.394(5) . ?
C13 C14 1.341(8) . ?
C13 C18A 1.402(10) . ?
C13 C18B 1.475(15) . ?
C14 C15 1.392(9) . ?
C15 C16A 1.291(14) . ?
C15 C16B 1.40(2) . ?
C19 C20A 1.401(13) . ?
C19 C24A 1.319(14) . ?
C19 C20B 1.381(11) . ?
C19 C24B 1.332(10) . ?
C22 C21A 1.425(16) . ?
C22 C23A 1.309(19) . ?
C22 C21B 1.360(18) . ?
C22 C23B 1.340(11) . ?
C29 C30 1.392(6) . ?
C29 C34 1.394(5) . ?
C30 C31 1.400(6) . ?
C31 C32 1.384(7) . ?
C32 C33 1.385(6) . ?
C33 C34 1.396(5) . ?
C35 C36 1.381(7) . ?
C35 C40 1.390(5) . ?
C36 C37 1.381(8) . ?
C37 C38 1.371(7) . ?
C38 C39 1.371(7) . ?
C39 C40 1.384(6) . ?
C41 C42 1.396(6) . ?
C41 C46 1.385(6) . ?
C42 C43 1.386(6) . ?
C43 C44 1.384(7) . ?
C44 C45 1.372(7) . ?
C45 C46 1.391(5) . ?
C47 C48 1.407(5) . ?
C47 C52 1.383(5) . ?
C48 C49 1.395(5) . ?
C49 C50 1.388(5) . ?
C50 C51 1.388(6) . ?
C51 C52 1.387(6) . ?
C4A C5A 1.398(12) . ?
C5A C6A 1.389(9) . ?
C16A C17A 1.370(16) . ?
C17A C18A 1.393(11) . ?
C20A C21A 1.387(16) . ?
C23A C24A 1.38(2) . ?
C4B C5B 1.383(16) . ?
C5B C6B 1.389(15) . ?
C16B C17B 1.44(3) . ?
C17B C18B 1.374(16) . ?
C20B C21B 1.399(18) . ?
C23B C24B 1.377(12) . ?

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
Cl1 Dy1 Cl2 175.11(3) . . ?
O1 Dy1 Cl1 87.13(8) . . ?
O1 Dy1 Cl2 87.99(8) . . ?
O1 Dy1 O2 74.15(9) . . ?
O1 Dy1 O3 146.11(9) . . ?
O1 Dy1 O4 142.41(9) . . ?
O1 Dy1 O5 73.12(10) . . ?
O2 Dy1 Cl1 93.24(7) . . ?
O2 Dy1 Cl2 85.13(7) . . ?
O2 Dy1 O3 71.97(9) . . ?
O2 Dy1 O4 142.29(10) . . ?
O2 Dy1 O5 146.12(9) . . ?
O3 Dy1 Cl1 95.49(7) . . ?
O3 Dy1 Cl2 88.40(7) . . ?
O4 Dy1 Cl1 82.73(7) . . ?
O4 Dy1 Cl2 101.38(7) . . ?
O4 Dy1 O3 71.15(8) . . ?
O5 Dy1 Cl1 93.64(7) . . ?
O5 Dy1 Cl2 85.24(7) . . ?
O5 Dy1 O3 140.00(9) . . ?
O5 Dy1 O4 71.54(9) . . ?
O1 P1 C1 110.7(2) . . ?
O1 P1 C7 110.34(17) . . ?
O1 P1 C25 111.74(16) . . ?
C1 P1 C7 107.37(19) . . ?
C1 P1 C25 106.0(2) . . ?
C7 P1 C25 110.53(18) . . ?
O2 P2 C13 110.88(18) . . ?
O2 P2 C19 111.02(17) . . ?
O2 P2 C25 111.80(17) . . ?
C13 P2 C25 108.54(18) . . ?
C19 P2 C13 107.62(19) . . ?
C19 P2 C25 106.78(18) . . ?
O4 P3 C29 110.20(17) . . ?
O4 P3 C35 109.98(17) . . ?
O4 P3 C53 112.49(16) . . ?
C29 P3 C35 107.62(18) . . ?
C29 P3 C53 109.85(16) . . ?
C35 P3 C53 106.53(17) . . ?
O5 P4 C41 111.88(17) . . ?
O5 P4 C47 110.85(17) . . ?
O5 P4 C53 110.36(16) . . ?
C41 P4 C47 107.23(17) . . ?
C41 P4 C53 108.79(18) . . ?
C47 P4 C53 107.58(17) . . ?
P1 O1 Dy1 139.93(16) . . ?
P2 O2 Dy1 139.22(15) . . ?
C26 O3 Dy1 134.2(3) . . ?
P3 O4 Dy1 136.88(14) . . ?
P4 O5 Dy1 139.01(16) . . ?
C26 N1 C27 122.6(4) . . ?
C26 N1 C28 121.2(4) . . ?
C27 N1 C28 115.3(4) . . ?
C2 C1 P1 119.7(4) . . ?
C2 C1 C6A 119.6(5) . . ?
C2 C1 C6B 108.2(6) . . ?
C6A C1 P1 117.3(4) . . ?
C6B C1 P1 121.7(5) . . ?
C1 C2 C3 120.6(5) . . ?
C2 C3 C4A 117.8(5) . . ?
C4B C3 C2 123.7(7) . . ?
C8 C7 P1 116.3(3) . . ?
C8 C7 C12 120.3(4) . . ?
C12 C7 P1 123.3(3) . . ?
C7 C8 C9 120.3(5) . . ?
C10 C9 C8 120.1(5) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C7 119.4(4) . . ?
C14 C13 P2 122.6(4) . . ?
C14 C13 C18A 117.6(5) . . ?
C14 C13 C18B 112.7(6) . . ?
C18A C13 P2 117.1(5) . . ?
C18B C13 P2 114.9(5) . . ?
C13 C14 C15 120.3(7) . . ?
C14 C15 C16B 120.6(9) . . ?
C16A C15 C14 121.5(8) . . ?
C20A C19 P2 119.8(5) . . ?
C24A C19 P2 121.7(7) . . ?
C24A C19 C20A 118.5(9) . . ?
C20B C19 P2 116.1(6) . . ?
C24B C19 P2 125.6(4) . . ?
C24B C19 C20B 117.8(7) . . ?
C23A C22 C21A 117.8(9) . . ?
C23B C22 C21B 116.7(8) . . ?
P1 C25 P2 113.3(2) . . ?
O3 C26 N1 124.5(4) . . ?
C30 C29 P3 122.2(3) . . ?
C30 C29 C34 120.5(3) . . ?
C34 C29 P3 117.1(3) . . ?
C29 C30 C31 118.4(4) . . ?
C32 C31 C30 121.5(4) . . ?
C31 C32 C33 119.6(4) . . ?
C32 C33 C34 120.0(4) . . ?
C29 C34 C33 120.0(3) . . ?
C36 C35 P3 122.4(3) . . ?
C36 C35 C40 119.0(4) . . ?
C40 C35 P3 118.6(3) . . ?
C37 C36 C35 119.9(5) . . ?
C38 C37 C36 120.9(5) . . ?
C39 C38 C37 119.8(4) . . ?
C38 C39 C40 120.0(4) . . ?
C39 C40 C35 120.5(4) . . ?
C42 C41 P4 118.8(3) . . ?
C46 C41 P4 121.4(3) . . ?
C46 C41 C42 119.7(4) . . ?
C43 C42 C41 119.5(4) . . ?
C44 C43 C42 121.1(4) . . ?
C45 C44 C43 118.8(4) . . ?
C44 C45 C46 121.3(4) . . ?
C41 C46 C45 119.6(4) . . ?
C48 C47 P4 118.1(3) . . ?
C52 C47 P4 122.1(3) . . ?
C52 C47 C48 119.3(3) . . ?
C49 C48 C47 120.0(3) . . ?
C50 C49 C48 120.1(4) . . ?
C51 C50 C49 119.5(4) . . ?
C52 C51 C50 120.7(4) . . ?
C47 C52 C51 120.3(4) . . ?
P4 C53 P3 112.4(2) . . ?
C5A C4A C3 120.4(6) . . ?
C6A C5A C4A 119.9(8) . . ?
C5A C6A C1 118.7(6) . . ?
C15 C16A C17A 120.4(8) . . ?
C16A C17A C18A 119.6(9) . . ?
C17A C18A C13 119.0(9) . . ?
C21A C20A C19 121.0(11) . . ?
C20A C21A C22 118.2(11) . . ?
C22 C23A C24A 123.6(12) . . ?
C19 C24A C23A 120.7(14) . . ?
C3 C4B C5B 117.1(10) . . ?
C4B C5B C6B 119.8(11) . . ?
C5B C6B C1 121.4(10) . . ?
C15 C16B C17B 114.5(11) . . ?
C18B C17B C16B 121.0(15) . . ?
C17B C18B C13 118.2(12) . . ?
C19 C20B C21B 117.1(11) . . ?
C22 C21B C20B 123.7(11) . . ?
C22 C23B C24B 119.5(8) . . ?
C19 C24B C23B 123.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.630
_oxdiff_exptl_absorpt_empirical_full_min 0.290
