# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_aj1779
_database_code_depnum_ccdc_archive 'CCDC 2311694'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 N6 O8 P Y'
_chemical_formula_sum            'C41 H34 N6 O8 P Y'
_chemical_formula_weight         858.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOPY
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1937(4)
_cell_length_b                   14.9487(3)
_cell_length_c                   16.4338(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.832(3)
_cell_angle_gamma                90
_cell_volume                     3827.30(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12453
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.3160
_cell_measurement_theta_min      3.0050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  40.00   0.50   91.32    --    7.10 -77.00 -30.00  232
  2  ω    -96.00 -56.00   0.50   91.32    --   -7.50 -57.00-120.00   80
  3  ω    -65.00 -21.00   0.50   91.32    --   -7.50 -77.00-150.00   88
  4  ω    -70.00  28.00   0.50   91.32    --   -7.50 -77.00  30.00  196
  5  ω     -5.00  20.00   0.50   91.32    --   -7.50  57.00 -30.00   50
  6  ω    -46.00  -5.00   0.50   91.32    --   -7.50 -82.00  90.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077059000
_diffrn_orient_matrix_UB_12      -0.0401697000
_diffrn_orient_matrix_UB_13      -0.0238558000
_diffrn_orient_matrix_UB_21      -0.0338903000
_diffrn_orient_matrix_UB_22      -0.0107150000
_diffrn_orient_matrix_UB_23      0.0180126000
_diffrn_orient_matrix_UB_31      -0.0294012000
_diffrn_orient_matrix_UB_32      0.0228697000
_diffrn_orient_matrix_UB_33      -0.0334581000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6928
_reflns_number_total             8852
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.020
_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)+(0.0390P)²+2.0495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3. Others
 Fixed Sof: H32(0.5) H32A(0.5) H37(0.5) H37A(0.5) C35(0.5) H35(0.5) C33(0.5)
 H33(0.5) C36(0.5) H36(0.5) C34(0.5) H34(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C19(H19), C22(H22), C4(H4A), C21(H21), C20(H20), C6(H6), C5(H5),
 C29(H29), C31(H31), C13(H13), C16(H16), C28(H28), C39(H39), C14(H14), C25(H25),
  C26(H26), C27(H27), C15(H15), C43(H43), C42(H42), C41(H41), C32(H32),
 C32(H32A), C37(H37), C37(H37A), C40(H40), C35(H35), C33(H33), C36(H36),
 C34(H34)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
4.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.30400(2) 0.21388(2) 0.73579(2) 0.02430(7) Uani 1 1 d . . . . .
P1 P 0.39980(4) 0.25892(5) 0.55338(4) 0.04027(16) Uani 1 1 d . . . . .
O3 O 0.28582(9) 0.60787(10) 0.72509(9) 0.0317(3) Uani 1 1 d . . . . .
O1 O 0.38111(9) 0.34890(9) 0.78379(9) 0.0309(3) Uani 1 1 d . . . . .
O2 O 0.42270(10) 0.12665(11) 0.76653(10) 0.0399(4) Uani 1 1 d . . . . .
O6 O 0.24825(11) 0.27719(11) 0.85426(11) 0.0429(4) Uani 1 1 d . . . . .
O5 O 0.35948(10) 0.19207(11) 0.88752(10) 0.0384(4) Uani 1 1 d . . . . .
N4 N 0.29489(11) 0.07961(12) 0.64600(11) 0.0305(4) Uani 1 1 d . . . . .
N1 N 0.26847(11) 0.43468(11) 0.71499(11) 0.0292(4) Uani 1 1 d . . . . .
H1 H 0.243457 0.487437 0.706875 0.035 Uiso 1 1 calc R U . . .
O8 O 0.36418(10) 0.26216(11) 0.62790(10) 0.0399(4) Uani 1 1 d . . . . .
N2 N 0.22611(11) 0.35820(11) 0.68150(11) 0.0277(4) Uani 1 1 d . . . . .
N5 N 0.36260(12) 0.01946(12) 0.66657(12) 0.0352(4) Uani 1 1 d . . . . .
N3 N 0.17911(11) 0.20649(11) 0.60578(11) 0.0277(4) Uani 1 1 d . . . . .
C8 C 0.22550(14) 0.05634(14) 0.59003(13) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.15599(13) 0.36348(14) 0.62081(13) 0.0295(5) Uani 1 1 d . . . . .
C23 C 0.36893(14) 0.59310(14) 0.75464(13) 0.0290(5) Uani 1 1 d . . . . .
N6 N 0.30493(14) 0.23731(14) 0.91137(13) 0.0435(5) Uani 1 1 d . . . . .
C17 C 0.35095(13) 0.42459(14) 0.76128(12) 0.0261(4) Uani 1 1 d . . . . .
C18 C 0.40331(13) 0.50612(13) 0.77740(12) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.15889(14) 0.12672(14) 0.56745(13) 0.0307(5) Uani 1 1 d . . . . .
C3 C 0.12465(14) 0.27596(14) 0.58190(14) 0.0315(5) Uani 1 1 d . . . . .
C10 C 0.42558(14) 0.05233(15) 0.72900(14) 0.0341(5) Uani 1 1 d . . . . .
C9 C 0.21196(17) -0.03336(16) 0.54813(16) 0.0443(6) Uani 1 1 d . . . . .
H9A H 0.220860 -0.028841 0.491632 0.066 Uiso 1 1 calc R U . . .
H9B H 0.153275 -0.053716 0.543219 0.066 Uiso 1 1 calc R U . . .
H9C H 0.252875 -0.076283 0.582089 0.066 Uiso 1 1 calc R U . . .
O4 O 0.45453(15) -0.12044(15) 0.65780(17) 0.0786(7) Uani 1 1 d . . . . .
H4 H 0.413643 -0.084230 0.641790 0.118 Uiso 1 1 calc R U . . .
C19 C 0.49206(13) 0.49470(15) 0.81235(14) 0.0336(5) Uani 1 1 d . . . . .
H19 H 0.514399 0.436229 0.826363 0.040 Uiso 1 1 calc R U . . .
C22 C 0.42837(15) 0.66457(15) 0.76620(16) 0.0391(5) Uani 1 1 d . . . . .
H22 H 0.408428 0.722934 0.747982 0.047 Uiso 1 1 calc R U . . .
O7 O 0.30881(18) 0.2450(2) 0.98628(14) 0.0888(8) Uani 1 1 d . . . . .
C11 C 0.50449(15) -0.00268(17) 0.75788(16) 0.0402(6) Uani 1 1 d . . . . .
C1 C 0.1129(2) 0.44872(19) 0.5858(2) 0.0486(7) Uani 1 1 d . . . . .
C4 C 0.04630(16) 0.26716(17) 0.52063(16) 0.0436(6) Uani 1 1 d . . . . .
H4A H 0.008830 0.316834 0.504380 0.052 Uiso 1 1 calc R U . . .
C21 C 0.51404(16) 0.65114(17) 0.80315(18) 0.0473(6) Uani 1 1 d . . . . .
H21 H 0.551823 0.701020 0.812965 0.057 Uiso 1 1 calc R U . . .
C20 C 0.54705(15) 0.56633(17) 0.82664(17) 0.0437(6) Uani 1 1 d . . . . .
H20 H 0.606679 0.558095 0.852150 0.052 Uiso 1 1 calc R U . . .
C12 C 0.51445(17) -0.08500(17) 0.72184(18) 0.0465(6) Uani 1 1 d . . . . .
C38 C 0.3500(2) 0.1763(2) 0.47490(17) 0.0553(8) Uani 1 1 d . . . . .
C24 C 0.38800(16) 0.36574(18) 0.50043(16) 0.0457(6) Uani 1 1 d . . . . .
C6 C 0.08093(15) 0.11375(17) 0.50689(15) 0.0423(6) Uani 1 1 d . . . . .
H6 H 0.066692 0.056720 0.481429 0.051 Uiso 1 1 calc R U . . .
C30 C 0.51281(18) 0.23432(17) 0.5840(2) 0.0522(7) Uani 1 1 d . . . . .
C5 C 0.02477(17) 0.18400(19) 0.48423(17) 0.0512(7) Uani 1 1 d . . . . .
H5 H -0.028921 0.175468 0.443519 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3761(2) 0.4408(2) 0.54461(19) 0.0580(7) Uani 1 1 d . . . . .
H29 H 0.370141 0.434978 0.600281 0.070 Uiso 1 1 calc R U . . .
C31 C 0.55504(19) 0.2237(2) 0.6676(3) 0.0684(9) Uani 1 1 d . . . . .
H31 H 0.524589 0.228106 0.709374 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5903(2) -0.1333(2) 0.7533(2) 0.0630(9) Uani 1 1 d . . . . .
H13 H 0.597837 -0.188852 0.728182 0.076 Uiso 1 1 calc R U . . .
C16 C 0.57085(18) 0.0291(2) 0.82525(19) 0.0601(8) Uani 1 1 d . . . . .
H16 H 0.564901 0.085343 0.849929 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3729(2) 0.5247(2) 0.5081(2) 0.0718(9) Uani 1 1 d . . . . .
H28 H 0.364163 0.576011 0.538845 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3901(2) 0.0956(2) 0.4685(2) 0.0706(9) Uani 1 1 d . . . . .
H39 H 0.445121 0.083908 0.505788 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6534(2) -0.1017(2) 0.8195(2) 0.0740(10) Uani 1 1 d . . . . .
H14 H 0.704054 -0.136067 0.840797 0.089 Uiso 1 1 calc R U . . .
C25 C 0.3957(2) 0.3764(2) 0.41918(19) 0.0683(9) Uani 1 1 d . . . . .
H25 H 0.402673 0.325429 0.387131 0.082 Uiso 1 1 calc R U . . .
C26 C 0.3933(2) 0.4609(3) 0.3845(2) 0.0787(10) Uani 1 1 d . . . . .
H26 H 0.399556 0.467645 0.329039 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3822(2) 0.5343(2) 0.4290(2) 0.0712(10) Uani 1 1 d . . . . .
H27 H 0.380882 0.592172 0.404844 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6450(2) -0.0203(3) 0.8564(2) 0.0763(10) Uani 1 1 d . . . . .
H15 H 0.689557 0.001484 0.902555 0.092 Uiso 1 1 calc R U . . .
C43 C 0.2693(2) 0.1922(3) 0.4229(2) 0.0756(10) Uani 1 1 d . . . . .
H43 H 0.240201 0.246425 0.427225 0.091 Uiso 1 1 calc R U . . .
C42 C 0.2297(3) 0.1257(3) 0.3620(2) 0.0918(14) Uani 1 1 d . . . . .
H42 H 0.173855 0.135016 0.325332 0.110 Uiso 1 1 calc R U . . .
C41 C 0.2739(4) 0.0481(3) 0.3574(3) 0.0951(15) Uani 1 1 d . . . . .
H41 H 0.248359 0.004459 0.316212 0.114 Uiso 1 1 calc R U . . .
C32 C 0.6432(3) 0.2063(3) 0.6915(4) 0.0995(16) Uani 1 1 d . . . . .
H32 H 0.666462 0.198741 0.750770 0.119 Uiso 0.5 1 calc R U P A 1
H32A H 0.676097 0.197260 0.748336 0.119 Uiso 0.5 1 calc R U P B 2
C37 C 0.5580(2) 0.2281(2) 0.5230(3) 0.0781(11) Uani 1 1 d . . . . .
H37 H 0.534424 0.234874 0.463686 0.094 Uiso 0.5 1 calc R U P C 1
H37A H 0.523266 0.233244 0.466355 0.094 Uiso 0.5 1 calc R U P D 2
C40 C 0.3523(3) 0.0320(3) 0.4097(3) 0.0916(13) Uani 1 1 d . . . . .
H40 H 0.381195 -0.022493 0.405888 0.110 Uiso 1 1 calc R U . . .
C35 C 0.6510(18) 0.2087(15) 0.5678(11) 0.091(10) Uani 0.5 1 d . U P E 1
H35 H 0.687411 0.201660 0.531636 0.109 Uiso 0.5 1 calc R U P E 1
C33 C 0.6920(12) 0.1994(13) 0.6547(11) 0.087(6) Uani 0.5 1 d . . P E 1
H33 H 0.751638 0.189050 0.678513 0.105 Uiso 0.5 1 calc R U P E 1
C36 C 0.6410(12) 0.2163(13) 0.5302(11) 0.059(3) Uani 0.5 1 d . . P E 2
H36 H 0.667370 0.216701 0.485177 0.071 Uiso 0.5 1 calc R U P E 2
C34 C 0.6815(10) 0.2034(11) 0.6131(9) 0.060(5) Uani 0.5 1 d . . P E 2
H34 H 0.741176 0.191006 0.625753 0.072 Uiso 0.5 1 calc R U P E 2
H1A H 0.134(3) 0.496(3) 0.610(3) 0.104(14) Uiso 1 1 d . . . . .
H1B H 0.058(3) 0.449(3) 0.587(3) 0.141(19) Uiso 1 1 d . . . . .
H1C H 0.107(2) 0.455(2) 0.532(3) 0.087(12) Uiso 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
Y1 O3 2.3560(14) 2_546 y
Y1 O1 2.3912(14) . y
Y1 O2 2.2629(15) . y
Y1 O6 2.5417(17) . y
Y1 O5 2.4307(15) . y
Y1 N4 2.4717(18) . y
Y1 O8 2.3573(16) . y
Y1 N2 2.5352(17) . y
Y1 N3 2.5120(16) . y
Y1 N6 2.903(2) . y
P1 O8 1.4900(17) . ?
P1 C38 1.808(3) . ?
P1 C24 1.804(3) . ?
P1 C30 1.799(3) . ?
O3 C23 1.319(2) . ?
O1 C17 1.248(2) . ?
O2 C10 1.278(3) . ?
O6 N6 1.268(3) . ?
O5 N6 1.257(3) . ?
N4 N5 1.387(2) . ?
N4 C8 1.291(3) . ?
N1 H1 0.8800 . ?
N1 N2 1.369(2) . ?
N1 C17 1.353(3) . ?
N2 C2 1.293(3) . ?
N5 C10 1.328(3) . ?
N3 C7 1.347(3) . ?
N3 C3 1.349(3) . ?
C8 C7 1.480(3) . ?
C8 C9 1.496(3) . ?
C2 C3 1.484(3) . ?
C2 C1 1.491(3) . ?
C23 C18 1.424(3) . ?
C23 C22 1.416(3) . ?
N6 O7 1.221(3) . ?
C17 C18 1.467(3) . ?
C18 C19 1.405(3) . ?
C7 C6 1.391(3) . ?
C3 C4 1.394(3) . ?
C10 C11 1.484(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C12 1.331(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.369(3) . ?
C11 C12 1.394(4) . ?
C11 C16 1.399(4) . ?
C1 H1A 0.84(5) . ?
C1 H1B 0.90(5) . ?
C1 H1C 0.87(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C12 C13 1.397(4) . ?
C38 C39 1.388(5) . ?
C38 C43 1.374(5) . ?
C24 C29 1.378(4) . ?
C24 C25 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.372(4) . ?
C30 C31 1.367(5) . ?
C30 C37 1.397(4) . ?
C5 H5 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.358(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.356(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(5) . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.432(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.377(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.345(6) . ?
C32 H32 0.9500 . ?
C32 H32A 0.9500 . ?
C32 C33 1.124(18) . ?
C32 C34 1.576(17) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C35 1.51(3) . ?
C37 C36 1.329(18) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C35 C33 1.41(2) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C36 C34 1.35(3) . ?
C34 H34 0.9500 . ?

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
O3 Y1 O1 141.58(5) 2_546 . y
O3 Y1 O6 70.53(5) 2_546 . y
O3 Y1 O5 73.31(5) 2_546 . y
O3 Y1 N4 71.09(6) 2_546 . y
O3 Y1 O8 145.47(5) 2_546 . y
O3 Y1 N2 112.55(5) 2_546 . y
O3 Y1 N3 77.81(5) 2_546 . y
O3 Y1 N6 69.27(6) 2_546 . y
O1 Y1 O6 72.28(5) . . y
O1 Y1 O5 76.19(5) . . y
O1 Y1 N4 145.40(6) . . y
O1 Y1 N2 64.07(5) . . y
O1 Y1 N3 122.99(5) . . y
O1 Y1 N6 73.12(6) . . y
O2 Y1 O3 95.83(6) . 2_546 y
O2 Y1 O1 94.44(5) . . y
O2 Y1 O6 120.08(6) . . y
O2 Y1 O5 68.90(6) . . y
O2 Y1 N4 64.79(6) . . y
O2 Y1 O8 81.03(6) . . y
O2 Y1 N2 151.61(6) . . y
O2 Y1 N3 127.04(6) . . y
O2 Y1 N6 94.24(6) . . y
O6 Y1 N6 25.87(6) . . y
O5 Y1 O6 51.19(5) . . y
O5 Y1 N4 116.65(6) . . y
O5 Y1 N2 118.97(5) . . y
O5 Y1 N3 148.55(6) . . y
O5 Y1 N6 25.34(6) . . y
N4 Y1 O6 141.61(6) . . y
N4 Y1 N2 122.55(6) . . y
N4 Y1 N3 63.48(6) . . y
N4 Y1 N6 132.44(6) . . y
O8 Y1 O1 72.78(5) . . y
O8 Y1 O6 140.20(6) . . y
O8 Y1 O5 134.40(6) . . y
O8 Y1 N4 76.65(6) . . y
O8 Y1 N2 75.10(6) . . y
O8 Y1 N3 77.05(6) . . y
O8 Y1 N6 145.05(6) . . y
N2 Y1 O6 72.91(6) . . y
N2 Y1 N6 96.56(6) . . y
N3 Y1 O6 107.22(6) . . y
N3 Y1 N2 61.98(5) . . y
N3 Y1 N6 129.45(6) . . y
O8 P1 C38 114.29(11) . . ?
O8 P1 C24 110.73(11) . . ?
O8 P1 C30 111.65(13) . . ?
C24 P1 C38 107.01(13) . . ?
C30 P1 C38 106.35(14) . . ?
C30 P1 C24 106.37(12) . . ?
C23 O3 Y1 131.00(13) . 2_556 ?
C17 O1 Y1 122.73(12) . . ?
C10 O2 Y1 122.27(14) . . ?
N6 O6 Y1 93.17(13) . . ?
N6 O5 Y1 98.81(13) . . ?
N5 N4 Y1 117.82(12) . . ?
C8 N4 Y1 122.88(14) . . ?
C8 N4 N5 118.41(18) . . ?
N2 N1 H1 121.9 . . ?
C17 N1 H1 121.9 . . ?
C17 N1 N2 116.25(16) . . ?
P1 O8 Y1 160.12(11) . . ?
N1 N2 Y1 114.99(11) . . ?
C2 N2 Y1 124.84(14) . . ?
C2 N2 N1 119.82(17) . . ?
C10 N5 N4 109.75(17) . . ?
C7 N3 Y1 118.26(13) . . ?
C7 N3 C3 119.29(17) . . ?
C3 N3 Y1 121.61(13) . . ?
N4 C8 C7 114.87(19) . . ?
N4 C8 C9 124.0(2) . . ?
C7 C8 C9 121.10(19) . . ?
N2 C2 C3 113.81(18) . . ?
N2 C2 C1 124.7(2) . . ?
C3 C2 C1 121.2(2) . . ?
O3 C23 C18 122.43(18) . . ?
O3 C23 C22 120.75(19) . . ?
C22 C23 C18 116.82(19) . . ?
O6 N6 Y1 60.96(11) . . ?
O5 N6 Y1 55.85(11) . . ?
O5 N6 O6 116.76(19) . . ?
O7 N6 Y1 177.0(2) . . ?
O7 N6 O6 122.0(2) . . ?
O7 N6 O5 121.2(2) . . ?
O1 C17 N1 120.95(18) . . ?
O1 C17 C18 122.65(18) . . ?
N1 C17 C18 116.25(17) . . ?
C23 C18 C17 123.09(18) . . ?
C19 C18 C23 120.10(19) . . ?
C19 C18 C17 116.70(18) . . ?
N3 C7 C8 116.40(18) . . ?
N3 C7 C6 121.0(2) . . ?
C6 C7 C8 122.5(2) . . ?
N3 C3 C2 115.70(18) . . ?
N3 C3 C4 122.1(2) . . ?
C4 C3 C2 122.1(2) . . ?
O2 C10 N5 125.0(2) . . ?
O2 C10 C11 118.0(2) . . ?
N5 C10 C11 117.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 O4 H4 109.5 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C12 C11 C10 122.9(2) . . ?
C12 C11 C16 118.9(2) . . ?
C16 C11 C10 118.3(2) . . ?
C2 C1 H1A 117(3) . . ?
C2 C1 H1B 111(3) . . ?
C2 C1 H1C 113(2) . . ?
H1A C1 H1B 105(4) . . ?
H1A C1 H1C 109(4) . . ?
H1B C1 H1C 101(4) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 H4A 121.0 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C19 C20 C21 118.8(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
O4 C12 C11 122.9(2) . . ?
O4 C12 C13 117.7(3) . . ?
C11 C12 C13 119.4(3) . . ?
C39 C38 P1 121.4(3) . . ?
C43 C38 P1 119.3(3) . . ?
C43 C38 C39 119.2(3) . . ?
C29 C24 P1 118.6(2) . . ?
C29 C24 C25 118.5(3) . . ?
C25 C24 P1 122.8(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C31 C30 P1 119.8(2) . . ?
C31 C30 C37 119.9(3) . . ?
C37 C30 P1 120.3(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 H39 119.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C38 C43 H43 120.5 . . ?
C38 C43 C42 118.9(4) . . ?
C42 C43 H43 120.5 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.8(4) . . ?
C41 C42 H42 120.6 . . ?
C42 C41 H41 119.0 . . ?
C40 C41 C42 122.0(4) . . ?
C40 C41 H41 119.0 . . ?
C31 C32 H32 113.6 . . ?
C31 C32 H32A 124.0 . . ?
C31 C32 C34 112.0(6) . . ?
C33 C32 C31 132.9(10) . . ?
C33 C32 H32 113.6 . . ?
C34 C32 H32A 124.0 . . ?
C30 C37 H37 126.0 . . ?
C30 C37 H37A 114.4 . . ?
C30 C37 C35 108.1(7) . . ?
C35 C37 H37 126.0 . . ?
C36 C37 C30 131.3(8) . . ?
C36 C37 H37A 114.4 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 H40 120.4 . . ?
C37 C35 H35 115.0 . . ?
C33 C35 C37 130(2) . . ?
C33 C35 H35 115.0 . . ?
C32 C33 C35 109(2) . . ?
C32 C33 H33 125.4 . . ?
C35 C33 H33 125.4 . . ?
C37 C36 H36 126.0 . . ?
C37 C36 C34 108.0(12) . . ?
C34 C36 H36 126.0 . . ?
C32 C34 H34 115.5 . . ?
C36 C34 C32 128.9(13) . . ?
C36 C34 H34 115.5 . . ?

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
Y1 O3 C23 C18 130.91(18) 2_556 . . . ?
Y1 O3 C23 C22 -48.2(3) 2_556 . . . ?
Y1 O1 C17 N1 7.1(3) . . . . ?
Y1 O1 C17 C18 -168.16(14) . . . . ?
Y1 O2 C10 N5 2.9(3) . . . . ?
Y1 O2 C10 C11 -175.97(15) . . . . ?
Y1 O6 N6 O5 2.4(2) . . . . ?
Y1 O6 N6 O7 179.6(2) . . . . ?
Y1 O5 N6 O6 -2.5(2) . . . . ?
Y1 O5 N6 O7 -179.7(2) . . . . ?
Y1 N4 N5 C10 -6.1(2) . . . . ?
Y1 N4 C8 C7 15.2(3) . . . . ?
Y1 N4 C8 C9 -166.33(17) . . . . ?
Y1 N2 C2 C3 -1.9(3) . . . . ?
Y1 N2 C2 C1 -176.5(2) . . . . ?
Y1 N3 C7 C8 -16.8(2) . . . . ?
Y1 N3 C7 C6 166.28(17) . . . . ?
Y1 N3 C3 C2 17.0(3) . . . . ?
Y1 N3 C3 C4 -166.95(18) . . . . ?
P1 C38 C39 C40 179.3(3) . . . . ?
P1 C38 C43 C42 -178.8(2) . . . . ?
P1 C24 C29 C28 175.4(2) . . . . ?
P1 C24 C25 C26 -174.5(3) . . . . ?
P1 C30 C31 C32 -178.8(3) . . . . ?
P1 C30 C37 C35 179.0(9) . . . . ?
P1 C30 C37 C36 175.4(12) . . . . ?
O3 C23 C18 C17 7.1(3) . . . . ?
O3 C23 C18 C19 -176.96(19) . . . . ?
O3 C23 C22 C21 174.7(2) . . . . ?
O1 C17 C18 C23 -177.7(2) . . . . ?
O1 C17 C18 C19 6.2(3) . . . . ?
O2 C10 C11 C12 179.7(2) . . . . ?
O2 C10 C11 C16 0.9(4) . . . . ?
N4 N5 C10 O2 2.5(3) . . . . ?
N4 N5 C10 C11 -178.59(18) . . . . ?
N4 C8 C7 N3 1.7(3) . . . . ?
N4 C8 C7 C6 178.5(2) . . . . ?
N1 N2 C2 C3 170.95(18) . . . . ?
N1 N2 C2 C1 -3.7(4) . . . . ?
N1 C17 C18 C23 6.8(3) . . . . ?
N1 C17 C18 C19 -169.31(19) . . . . ?
O8 P1 C38 C39 -102.6(2) . . . . ?
O8 P1 C38 C43 74.6(3) . . . . ?
O8 P1 C24 C29 20.4(3) . . . . ?
O8 P1 C24 C25 -163.7(2) . . . . ?
O8 P1 C30 C31 -1.7(3) . . . . ?
O8 P1 C30 C37 179.8(2) . . . . ?
N2 N1 C17 O1 -11.8(3) . . . . ?
N2 N1 C17 C18 163.74(17) . . . . ?
N2 C2 C3 N3 -9.6(3) . . . . ?
N2 C2 C3 C4 174.3(2) . . . . ?
N5 N4 C8 C7 -175.85(18) . . . . ?
N5 N4 C8 C9 2.6(3) . . . . ?
N5 C10 C11 C12 0.7(3) . . . . ?
N5 C10 C11 C16 -178.1(2) . . . . ?
N3 C7 C6 C5 1.8(4) . . . . ?
N3 C3 C4 C5 0.3(4) . . . . ?
C8 N4 N5 C10 -175.64(19) . . . . ?
C8 C7 C6 C5 -174.9(2) . . . . ?
C2 C3 C4 C5 176.1(2) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
C23 C22 C21 C20 3.6(4) . . . . ?
C17 N1 N2 Y1 10.4(2) . . . . ?
C17 N1 N2 C2 -163.2(2) . . . . ?
C17 C18 C19 C20 177.3(2) . . . . ?
C18 C23 C22 C21 -4.5(3) . . . . ?
C18 C19 C20 C21 -2.2(4) . . . . ?
C7 N3 C3 C2 -173.78(19) . . . . ?
C7 N3 C3 C4 2.3(3) . . . . ?
C7 C6 C5 C4 0.9(4) . . . . ?
C3 N3 C7 C8 173.57(19) . . . . ?
C3 N3 C7 C6 -3.3(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C10 C11 C12 O4 1.0(4) . . . . ?
C10 C11 C12 C13 -179.2(2) . . . . ?
C10 C11 C16 C15 178.3(3) . . . . ?
C9 C8 C7 N3 -176.8(2) . . . . ?
C9 C8 C7 C6 0.0(3) . . . . ?
O4 C12 C13 C14 -178.8(3) . . . . ?
C22 C23 C18 C17 -173.7(2) . . . . ?
C22 C23 C18 C19 2.2(3) . . . . ?
C22 C21 C20 C19 -0.1(4) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C11 C16 C15 C14 0.6(5) . . . . ?
C1 C2 C3 N3 165.3(2) . . . . ?
C1 C2 C3 C4 -10.8(4) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C38 P1 O8 Y1 34.8(4) . . . . ?
C38 P1 C24 C29 145.6(2) . . . . ?
C38 P1 C24 C25 -38.6(3) . . . . ?
C38 P1 C30 C31 -127.0(2) . . . . ?
C38 P1 C30 C37 54.5(3) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C38 C43 C42 C41 -0.1(5) . . . . ?
C24 P1 O8 Y1 155.7(3) . . . . ?
C24 P1 C38 C39 134.4(2) . . . . ?
C24 P1 C38 C43 -48.4(3) . . . . ?
C24 P1 C30 C31 119.2(2) . . . . ?
C24 P1 C30 C37 -59.3(3) . . . . ?
C24 C29 C28 C27 -0.6(5) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C30 P1 O8 Y1 -86.0(3) . . . . ?
C30 P1 C38 C39 21.0(3) . . . . ?
C30 P1 C38 C43 -161.8(2) . . . . ?
C30 P1 C24 C29 -101.0(2) . . . . ?
C30 P1 C24 C25 74.8(3) . . . . ?
C30 C31 C32 C33 1.2(15) . . . . ?
C30 C31 C32 C34 1.1(8) . . . . ?
C30 C37 C35 C33 -1(3) . . . . ?
C30 C37 C36 C34 4(2) . . . . ?
C29 C24 C25 C26 1.4(5) . . . . ?
C29 C28 C27 C26 1.1(5) . . . . ?
C31 C30 C37 C35 0.4(10) . . . . ?
C31 C30 C37 C36 -3.1(12) . . . . ?
C31 C32 C33 C35 -2(3) . . . . ?
C31 C32 C34 C36 1(2) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C16 C11 C12 O4 179.8(3) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
C39 C38 C43 C42 -1.6(5) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C43 C38 C39 C40 2.1(5) . . . . ?
C43 C42 C41 C40 1.5(6) . . . . ?
C42 C41 C40 C39 -1.0(6) . . . . ?
C37 C30 C31 C32 -0.3(5) . . . . ?
C37 C35 C33 C32 2(4) . . . . ?
C37 C36 C34 C32 -3(3) . . . . ?

_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.767
####################################################################### 
# 
# 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_mo_lts52_0m
_database_code_depnum_ccdc_archive 'CCDC 2311698'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H49 Gd N6 O9 P2'
_chemical_formula_sum            'C59 H49 Gd N6 O9 P2'
_chemical_formula_weight         1205.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.7779(4)
_cell_length_b                   18.8824(5)
_cell_length_c                   24.0303(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.1190(10)
_cell_angle_gamma                90
_cell_volume                     5646.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8165.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.047
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10757
_reflns_number_total             13985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.013
_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)+(0.0448P)²+1.6847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C37(H37), C16(H16), C19(H19), C22(H22), C28(H28), C55(H55),
 C25(H25), C29(H29), C35(H35), C21(H21), C34(H34), C38(H38), C5(H5), C13(H13),
 C27(H27), C59(H59), C4(H4A), C43(H43), C26(H26), C41(H41), C31(H31), C32(H32),
 C44(H44), C33(H33), C49(H49), C6(H6), C56(H56), C58(H58), C39(H39), C15(H15),
 C40(H40), C14(H14), C45(H45), C53(H53), C57(H57), C50(H50), C52(H52), C47(H47),
  C51(H51), C46(H46)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_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
Gd1 Gd 0.73878(2) 0.80410(2) 0.26282(2) 0.01698(5) Uani 1 1 d . . . . .
P2 P 0.50737(7) 0.77621(4) 0.33409(3) 0.01681(15) Uani 1 1 d . . . . .
P1 P 0.85266(7) 0.68356(4) 0.16496(3) 0.01764(16) Uani 1 1 d . . . . .
O8 O 0.60771(18) 0.80033(11) 0.31781(10) 0.0208(4) Uani 1 1 d . . . . .
O5 O 0.66014(19) 0.92734(11) 0.26558(9) 0.0240(5) Uani 1 1 d . . . . .
O9 O 0.82065(19) 0.72452(11) 0.21155(9) 0.0219(5) Uani 1 1 d . . . . .
O7 O 0.6648(2) 0.98532(12) 0.34441(11) 0.0312(6) Uani 1 1 d . . . . .
O2 O 0.58163(19) 0.77626(12) 0.19208(9) 0.0226(5) Uani 1 1 d . . . . .
O3 O 1.0507(2) 0.61484(13) 0.40848(11) 0.0309(6) Uani 1 1 d . . . . .
H3 H 1.039669 0.653577 0.390949 0.046 Uiso 1 1 calc R U . . .
O6 O 0.77798(19) 0.89905(11) 0.34224(10) 0.0245(5) Uani 1 1 d . . . . .
O1 O 0.75793(18) 0.69825(11) 0.31640(9) 0.0215(5) Uani 1 1 d . . . . .
O4 O 0.4788(2) 0.88976(15) 0.03815(11) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.539573 0.889650 0.060726 0.061 Uiso 1 1 calc R U . . .
N6 N 0.7004(2) 0.93873(13) 0.31798(12) 0.0231(6) Uani 1 1 d . . . . .
N5 N 0.6173(2) 0.86148(14) 0.12939(11) 0.0220(6) Uani 1 1 d . . . . .
N3 N 0.8957(2) 0.87864(13) 0.24668(11) 0.0200(5) Uani 1 1 d . . . . .
N1 N 0.9377(2) 0.71857(14) 0.35777(11) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.9232(2) 0.77992(14) 0.32561(11) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.7139(2) 0.86946(13) 0.16849(11) 0.0213(5) Uani 1 1 d . . . . .
C30 C 0.4957(3) 0.68151(15) 0.33841(14) 0.0193(6) Uani 1 1 d . . . . .
C36 C 0.5008(3) 0.81345(15) 0.40205(13) 0.0189(6) Uani 1 1 d . . . . .
C48 C 0.8468(3) 0.73652(16) 0.10207(13) 0.0213(6) Uani 1 1 d . . . . .
C18 C 0.8565(3) 0.61021(16) 0.37728(13) 0.0200(6) Uani 1 1 d . . . . .
C20 C 0.7647(3) 0.50852(17) 0.40541(14) 0.0254(7) Uani 1 1 d . . . . .
H20 H 0.699953 0.484385 0.406550 0.030 Uiso 1 1 calc R U . . .
C54 C 0.9876(3) 0.64990(16) 0.18760(14) 0.0212(6) Uani 1 1 d . . . . .
C37 C 0.4128(3) 0.80327(17) 0.42688(14) 0.0243(7) Uani 1 1 d . . . . .
H37 H 0.354795 0.773875 0.408603 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3765(3) 0.7535(2) 0.12113(15) 0.0303(8) Uani 1 1 d . . . . .
H16 H 0.398633 0.725674 0.154659 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7615(3) 0.57265(16) 0.37720(13) 0.0225(7) Uani 1 1 d . . . . .
H19 H 0.694358 0.591500 0.357543 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3922(3) 0.80659(16) 0.28187(13) 0.0189(6) Uani 1 1 d . . . . .
C22 C 0.9583(3) 0.51531(18) 0.43164(14) 0.0275(7) Uani 1 1 d . . . . .
H22 H 1.025286 0.494346 0.449139 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9557(3) 0.58145(17) 0.40571(13) 0.0230(7) Uani 1 1 d . . . . .
C3 C 0.9895(3) 0.87905(16) 0.28541(14) 0.0227(7) Uani 1 1 d . . . . .
C28 C 0.2122(3) 0.79468(18) 0.22428(15) 0.0279(7) Uani 1 1 d . . . . .
H28 H 0.147127 0.768577 0.213672 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7667(3) 0.60770(16) 0.14583(14) 0.0228(7) Uani 1 1 d . . . . .
C55 C 1.0342(3) 0.64928(16) 0.24595(14) 0.0234(7) Uani 1 1 d . . . . .
H55 H 0.997285 0.669149 0.272358 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4008(3) 0.87247(17) 0.25609(15) 0.0263(7) Uani 1 1 d . . . . .
H25 H 0.465039 0.899391 0.266996 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2973(3) 0.76781(17) 0.26594(14) 0.0242(7) Uani 1 1 d . . . . .
H29 H 0.290645 0.723361 0.283323 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4924(3) 0.64622(16) 0.38925(14) 0.0231(7) Uani 1 1 d . . . . .
H35 H 0.496631 0.672544 0.423380 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4480(3) 0.80230(17) 0.10667(14) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.5556(3) 0.81224(16) 0.14625(13) 0.0209(6) Uani 1 1 d . . . . .
C21 C 0.8631(3) 0.47990(18) 0.43196(14) 0.0281(7) Uani 1 1 d . . . . .
H21 H 0.865571 0.435417 0.450681 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4831(3) 0.57265(17) 0.39007(15) 0.0277(7) Uani 1 1 d . . . . .
H34 H 0.481757 0.548783 0.424697 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4105(3) 0.83615(19) 0.47812(15) 0.0320(8) Uani 1 1 d . . . . .
H38 H 0.351302 0.828567 0.495253 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0531(3) 0.97662(18) 0.23956(16) 0.0304(8) Uani 1 1 d . . . . .
H5 H 1.106155 1.011411 0.238086 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3107(3) 0.8334(2) 0.02258(16) 0.0352(9) Uani 1 1 d . . . . .
H13 H 0.287618 0.860334 -0.011387 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2217(3) 0.85866(19) 0.19846(14) 0.0275(7) Uani 1 1 d . . . . .
H27 H 0.164020 0.875986 0.169455 0.033 Uiso 1 1 calc R U . . .
C59 C 1.0436(3) 0.62237(18) 0.14863(15) 0.0279(7) Uani 1 1 d . . . . .
H59 H 1.012770 0.624207 0.108772 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0694(3) 0.92883(18) 0.28339(15) 0.0277(7) Uani 1 1 d . . . . .
H4A H 1.134226 0.929445 0.312099 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7849(3) 0.55755(18) 0.10630(15) 0.0294(8) Uani 1 1 d . . . . .
H43 H 0.842810 0.563694 0.088020 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8806(3) 0.92422(16) 0.20201(14) 0.0225(7) Uani 1 1 d . . . . .
C26 C 0.3157(3) 0.89795(18) 0.21484(15) 0.0298(8) Uani 1 1 d . . . . .
H26 H 0.321428 0.942593 0.197546 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5849(3) 0.85666(17) 0.42887(14) 0.0249(7) Uani 1 1 d . . . . .
H41 H 0.644956 0.863420 0.412280 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4904(3) 0.64217(16) 0.28863(14) 0.0219(6) Uani 1 1 d . . . . .
H31 H 0.493770 0.665640 0.254113 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4802(3) 0.56879(17) 0.28926(15) 0.0249(7) Uani 1 1 d . . . . .
H32 H 0.476284 0.542164 0.255309 0.030 Uiso 1 1 calc R U . . .
C44 C 0.7185(3) 0.49889(18) 0.09367(15) 0.0316(8) Uani 1 1 d . . . . .
H44 H 0.730493 0.464985 0.066577 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4758(3) 0.53472(17) 0.34014(15) 0.0277(7) Uani 1 1 d . . . . .
H33 H 0.467700 0.484723 0.340503 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7791(3) 0.91748(16) 0.15812(14) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.7576(3) 0.96488(18) 0.10663(15) 0.0285(7) Uani 1 1 d . . . . .
H9A H 0.692819 0.948701 0.079398 0.043 Uiso 1 1 calc R U . . .
H9B H 0.818939 0.963323 0.088513 0.043 Uiso 1 1 calc R U . . .
H9C H 0.746930 1.013555 0.118377 0.043 Uiso 1 1 calc R U . . .
C49 C 0.9353(3) 0.77679(18) 0.09670(15) 0.0293(8) Uani 1 1 d . . . . .
H49 H 1.001676 0.772407 0.123969 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4147(3) 0.84238(19) 0.05592(15) 0.0309(8) Uani 1 1 d . . . . .
C6 C 0.9599(3) 0.97432(17) 0.19754(16) 0.0271(7) Uani 1 1 d . . . . .
H6 H 0.949183 1.006020 0.166056 0.033 Uiso 1 1 calc R U . . .
C2 C 1.0059(3) 0.82026(17) 0.32807(14) 0.0231(7) Uani 1 1 d . . . . .
C56 C 1.1354(3) 0.61931(17) 0.26514(15) 0.0276(7) Uani 1 1 d . . . . .
H56 H 1.167368 0.618364 0.304893 0.033 Uiso 1 1 calc R U . . .
C58 C 1.1439(3) 0.59254(19) 0.16849(17) 0.0325(8) Uani 1 1 d . . . . .
H58 H 1.181334 0.573160 0.142116 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8470(3) 0.68027(16) 0.34773(13) 0.0197(6) Uani 1 1 d . . . . .
C39 C 0.4937(4) 0.8799(2) 0.50444(15) 0.0373(9) Uani 1 1 d . . . . .
H39 H 0.490946 0.902990 0.539199 0.045 Uiso 1 1 calc R U . . .
C1 C 1.1144(3) 0.8068(2) 0.36552(17) 0.0363(9) Uani 1 1 d . . . . .
H1A H 1.107726 0.774199 0.396261 0.054 Uiso 1 1 calc R U . . .
H1B H 1.145547 0.851605 0.382065 0.054 Uiso 1 1 calc R U . . .
H1C H 1.161160 0.785748 0.342818 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2741(3) 0.7450(2) 0.08759(16) 0.0354(9) Uani 1 1 d . . . . .
H15 H 0.226503 0.711426 0.098017 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5817(3) 0.89026(19) 0.48016(15) 0.0348(9) Uani 1 1 d . . . . .
H40 H 0.639174 0.920049 0.498424 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2411(3) 0.7854(2) 0.03880(16) 0.0341(8) Uani 1 1 d . . . . .
H14 H 0.170122 0.780290 0.016205 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6354(4) 0.4901(2) 0.12057(17) 0.0421(10) Uani 1 1 d . . . . .
H45 H 0.590302 0.449621 0.112165 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7499(3) 0.74337(18) 0.06263(15) 0.0299(8) Uani 1 1 d . . . . .
H53 H 0.689824 0.715742 0.066454 0.036 Uiso 1 1 calc R U . . .
C57 C 1.1903(3) 0.59060(17) 0.22642(17) 0.0302(8) Uani 1 1 d . . . . .
H57 H 1.259146 0.569841 0.239748 0.036 Uiso 1 1 calc R U . . .
C50 C 0.9257(4) 0.8233(2) 0.05123(18) 0.0399(10) Uani 1 1 d . . . . .
H50 H 0.986118 0.850271 0.046936 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7405(4) 0.7905(2) 0.01753(16) 0.0391(9) Uani 1 1 d . . . . .
H52 H 0.674021 0.795508 -0.009540 0.047 Uiso 1 1 calc R U . . .
C47 C 0.6828(4) 0.5978(2) 0.17258(19) 0.0442(11) Uani 1 1 d . . . . .
H47 H 0.670287 0.631123 0.199947 0.053 Uiso 1 1 calc R U . . .
C51 C 0.8293(4) 0.8306(2) 0.01228(16) 0.0381(9) Uani 1 1 d . . . . .
H51 H 0.823183 0.863107 -0.018433 0.046 Uiso 1 1 calc R U . . .
C46 C 0.6167(4) 0.5387(3) 0.1592(2) 0.0583(14) Uani 1 1 d . . . . .
H46 H 0.558229 0.532165 0.177100 0.070 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
Gd1 O8 2.358(2) . ?
Gd1 O5 2.542(2) . ?
Gd1 O9 2.336(2) . ?
Gd1 O2 2.377(2) . ?
Gd1 O6 2.584(2) . ?
Gd1 O1 2.360(2) . ?
Gd1 N6 2.959(3) . ?
Gd1 N3 2.550(3) . ?
Gd1 N2 2.534(3) . ?
Gd1 N4 2.537(3) . ?
P2 O8 1.494(2) . ?
P2 C30 1.799(3) . ?
P2 C36 1.797(3) . ?
P2 C24 1.798(3) . ?
P1 O9 1.492(2) . ?
P1 C48 1.799(3) . ?
P1 C54 1.802(3) . ?
P1 C42 1.800(3) . ?
O5 N6 1.266(4) . ?
O7 N6 1.231(3) . ?
O2 C10 1.272(4) . ?
O3 H3 0.8400 . ?
O3 C23 1.356(4) . ?
O6 N6 1.273(4) . ?
O1 C17 1.260(4) . ?
O4 H4 0.8400 . ?
O4 C12 1.347(5) . ?
N5 N4 1.379(4) . ?
N5 C10 1.340(4) . ?
N3 C3 1.340(4) . ?
N3 C7 1.355(4) . ?
N1 N2 1.381(4) . ?
N1 C17 1.341(4) . ?
N2 C2 1.293(4) . ?
N4 C8 1.293(4) . ?
C30 C35 1.400(4) . ?
C30 C31 1.397(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.386(4) . ?
C48 C49 1.393(5) . ?
C48 C53 1.384(5) . ?
C18 C19 1.405(5) . ?
C18 C23 1.406(5) . ?
C18 C17 1.493(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(4) . ?
C20 C21 1.384(5) . ?
C54 C55 1.394(4) . ?
C54 C59 1.401(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C11 1.396(5) . ?
C16 C15 1.382(5) . ?
C19 H19 0.9500 . ?
C24 C25 1.405(4) . ?
C24 C29 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C21 1.390(5) . ?
C3 C4 1.397(5) . ?
C3 C2 1.493(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C28 C27 1.376(5) . ?
C42 C43 1.397(5) . ?
C42 C47 1.382(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C29 H29 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.395(4) . ?
C11 C10 1.496(5) . ?
C11 C12 1.416(5) . ?
C21 H21 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.367(5) . ?
C5 C6 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.397(5) . ?
C13 C14 1.386(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(5) . ?
C4 H4A 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C7 C8 1.480(5) . ?
C7 C6 1.408(4) . ?
C26 H26 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.395(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(6) . ?
C33 H33 0.9500 . ?
C8 C9 1.501(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(5) . ?
C6 H6 0.9500 . ?
C2 C1 1.494(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.382(5) . ?
C40 H40 0.9500 . ?
C14 H14 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.365(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.387(5) . ?
C57 H57 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.375(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.393(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.393(5) . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?

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
O8 Gd1 O5 71.20(7) . . ?
O8 Gd1 O2 78.58(8) . . ?
O8 Gd1 O6 69.53(7) . . ?
O8 Gd1 O1 70.58(7) . . ?
O8 Gd1 N6 64.14(7) . . ?
O8 Gd1 N3 141.69(8) . . ?
O8 Gd1 N2 110.08(8) . . ?
O8 Gd1 N4 123.68(8) . . ?
O5 Gd1 O6 49.97(7) . . ?
O5 Gd1 N6 25.17(7) . . ?
O5 Gd1 N3 80.08(8) . . ?
O9 Gd1 O8 137.41(7) . . ?
O9 Gd1 O5 146.09(7) . . ?
O9 Gd1 O2 83.53(8) . . ?
O9 Gd1 O6 143.25(8) . . ?
O9 Gd1 O1 74.90(8) . . ?
O9 Gd1 N6 158.23(8) . . ?
O9 Gd1 N3 79.23(8) . . ?
O9 Gd1 N2 74.39(8) . . ?
O9 Gd1 N4 79.74(8) . . ?
O2 Gd1 O5 86.93(8) . . ?
O2 Gd1 O6 132.27(8) . . ?
O2 Gd1 N6 108.15(8) . . ?
O2 Gd1 N3 125.39(8) . . ?
O2 Gd1 N2 155.01(8) . . ?
O2 Gd1 N4 63.54(8) . . ?
O6 Gd1 N6 25.42(7) . . ?
O1 Gd1 O5 138.93(7) . . ?
O1 Gd1 O2 99.73(8) . . ?
O1 Gd1 O6 101.89(7) . . ?
O1 Gd1 N6 119.37(8) . . ?
O1 Gd1 N3 124.23(8) . . ?
O1 Gd1 N2 63.60(8) . . ?
O1 Gd1 N4 151.16(8) . . ?
N3 Gd1 O6 72.66(8) . . ?
N3 Gd1 N6 79.04(8) . . ?
N2 Gd1 O5 117.97(8) . . ?
N2 Gd1 O6 71.76(8) . . ?
N2 Gd1 N6 96.56(8) . . ?
N2 Gd1 N3 62.17(9) . . ?
N2 Gd1 N4 122.05(9) . . ?
N4 Gd1 O5 66.91(8) . . ?
N4 Gd1 O6 106.65(8) . . ?
N4 Gd1 N6 88.99(8) . . ?
N4 Gd1 N3 62.55(9) . . ?
O8 P2 C30 113.93(14) . . ?
O8 P2 C36 109.77(14) . . ?
O8 P2 C24 109.60(14) . . ?
C36 P2 C30 108.35(14) . . ?
C36 P2 C24 108.05(14) . . ?
C24 P2 C30 106.97(15) . . ?
O9 P1 C48 112.08(14) . . ?
O9 P1 C54 111.26(14) . . ?
O9 P1 C42 110.41(15) . . ?
C48 P1 C54 107.71(15) . . ?
C48 P1 C42 108.74(15) . . ?
C42 P1 C54 106.43(15) . . ?
P2 O8 Gd1 156.46(14) . . ?
N6 O5 Gd1 96.18(17) . . ?
P1 O9 Gd1 163.95(14) . . ?
C10 O2 Gd1 120.9(2) . . ?
C23 O3 H3 109.5 . . ?
N6 O6 Gd1 94.00(17) . . ?
C17 O1 Gd1 121.5(2) . . ?
C12 O4 H4 109.5 . . ?
O5 N6 Gd1 58.65(14) . . ?
O5 N6 O6 117.0(3) . . ?
O7 N6 Gd1 164.4(2) . . ?
O7 N6 O5 121.4(3) . . ?
O7 N6 O6 121.6(3) . . ?
O6 N6 Gd1 60.58(14) . . ?
C10 N5 N4 111.5(3) . . ?
C3 N3 Gd1 120.5(2) . . ?
C3 N3 C7 119.4(3) . . ?
C7 N3 Gd1 119.7(2) . . ?
C17 N1 N2 110.5(3) . . ?
N1 N2 Gd1 118.21(19) . . ?
C2 N2 Gd1 124.1(2) . . ?
C2 N2 N1 117.6(3) . . ?
N5 N4 Gd1 117.81(19) . . ?
C8 N4 Gd1 123.9(2) . . ?
C8 N4 N5 117.5(3) . . ?
C35 C30 P2 122.8(2) . . ?
C31 C30 P2 117.9(2) . . ?
C31 C30 C35 119.3(3) . . ?
C37 C36 P2 122.7(2) . . ?
C41 C36 P2 117.5(2) . . ?
C41 C36 C37 119.7(3) . . ?
C49 C48 P1 120.1(3) . . ?
C53 C48 P1 119.2(3) . . ?
C53 C48 C49 120.3(3) . . ?
C19 C18 C23 119.3(3) . . ?
C19 C18 C17 118.0(3) . . ?
C23 C18 C17 122.7(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C55 C54 P1 117.9(2) . . ?
C55 C54 C59 120.2(3) . . ?
C59 C54 P1 121.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C11 121.2(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C25 C24 P2 117.1(2) . . ?
C29 C24 P2 123.2(2) . . ?
C29 C24 C25 119.7(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
O3 C23 C18 122.9(3) . . ?
O3 C23 C22 117.7(3) . . ?
C22 C23 C18 119.4(3) . . ?
N3 C3 C4 121.7(3) . . ?
N3 C3 C2 115.9(3) . . ?
C4 C3 C2 122.3(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C43 C42 P1 121.8(3) . . ?
C47 C42 P1 118.8(3) . . ?
C47 C42 C43 119.3(3) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C29 C28 119.6(3) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C16 C11 C10 118.9(3) . . ?
C16 C11 C12 118.8(3) . . ?
C12 C11 C10 122.3(3) . . ?
O2 C10 N5 125.2(3) . . ?
O2 C10 C11 120.4(3) . . ?
N5 C10 C11 114.4(3) . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C54 C59 H59 120.2 . . ?
C58 C59 C54 119.6(3) . . ?
C58 C59 H59 120.2 . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.4 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
N3 C7 C8 117.0(3) . . ?
N3 C7 C6 120.7(3) . . ?
C6 C7 C8 122.2(3) . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C36 C41 H41 119.9 . . ?
C36 C41 C40 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N4 C8 C7 114.9(3) . . ?
N4 C8 C9 124.9(3) . . ?
C7 C8 C9 120.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
O4 C12 C11 122.8(3) . . ?
O4 C12 C13 117.8(3) . . ?
C13 C12 C11 119.3(4) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N2 C2 C3 114.9(3) . . ?
N2 C2 C1 124.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(3) . . ?
C57 C56 H56 119.8 . . ?
C59 C58 H58 119.7 . . ?
C59 C58 C57 120.7(3) . . ?
C57 C58 H58 119.7 . . ?
O1 C17 N1 126.1(3) . . ?
O1 C17 C18 119.2(3) . . ?
N1 C17 C18 114.7(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C48 C53 H53 120.0 . . ?
C48 C53 C52 120.1(4) . . ?
C52 C53 H53 120.0 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C53 C52 H52 120.3 . . ?
C53 C52 C51 119.4(4) . . ?
C51 C52 H52 120.3 . . ?
C42 C47 H47 120.1 . . ?
C42 C47 C46 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C45 C46 C47 120.3(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?

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
Gd1 O5 N6 O7 -161.8(2) . . . . ?
Gd1 O5 N6 O6 17.1(3) . . . . ?
Gd1 O2 C10 N5 9.1(4) . . . . ?
Gd1 O2 C10 C11 -169.8(2) . . . . ?
Gd1 O6 N6 O5 -16.7(3) . . . . ?
Gd1 O6 N6 O7 162.1(2) . . . . ?
Gd1 O1 C17 N1 4.4(4) . . . . ?
Gd1 O1 C17 C18 -175.46(19) . . . . ?
Gd1 N3 C3 C4 -167.7(2) . . . . ?
Gd1 N3 C3 C2 16.4(3) . . . . ?
Gd1 N3 C7 C8 -12.3(3) . . . . ?
Gd1 N3 C7 C6 169.2(2) . . . . ?
Gd1 N2 C2 C3 -7.2(4) . . . . ?
Gd1 N2 C2 C1 179.2(3) . . . . ?
Gd1 N4 C8 C7 9.7(4) . . . . ?
Gd1 N4 C8 C9 -169.8(2) . . . . ?
P2 C30 C35 C34 179.9(3) . . . . ?
P2 C30 C31 C32 -179.4(3) . . . . ?
P2 C36 C37 C38 -177.0(3) . . . . ?
P2 C36 C41 C40 176.5(3) . . . . ?
P2 C24 C25 C26 178.7(3) . . . . ?
P2 C24 C29 C28 -178.9(3) . . . . ?
P1 C48 C49 C50 -172.8(3) . . . . ?
P1 C48 C53 C52 172.2(3) . . . . ?
P1 C54 C55 C56 175.7(2) . . . . ?
P1 C54 C59 C58 -175.4(3) . . . . ?
P1 C42 C43 C44 178.4(3) . . . . ?
P1 C42 C47 C46 -178.7(4) . . . . ?
O8 P2 C30 C35 117.2(3) . . . . ?
O8 P2 C30 C31 -62.4(3) . . . . ?
O8 P2 C36 C37 176.4(2) . . . . ?
O8 P2 C36 C41 -0.3(3) . . . . ?
O8 P2 C24 C25 -33.8(3) . . . . ?
O8 P2 C24 C29 145.5(3) . . . . ?
O9 P1 C48 C49 87.5(3) . . . . ?
O9 P1 C48 C53 -84.8(3) . . . . ?
O9 P1 C54 C55 15.7(3) . . . . ?
O9 P1 C54 C59 -166.9(3) . . . . ?
O9 P1 C42 C43 -175.0(3) . . . . ?
O9 P1 C42 C47 2.8(4) . . . . ?
N5 N4 C8 C7 179.1(2) . . . . ?
N5 N4 C8 C9 -0.3(4) . . . . ?
N3 C3 C4 C5 -2.5(5) . . . . ?
N3 C3 C2 N2 -6.2(4) . . . . ?
N3 C3 C2 C1 167.7(3) . . . . ?
N3 C7 C8 N4 2.0(4) . . . . ?
N3 C7 C8 C9 -178.5(3) . . . . ?
N3 C7 C6 C5 -0.4(5) . . . . ?
N1 N2 C2 C3 170.4(3) . . . . ?
N1 N2 C2 C1 -3.2(5) . . . . ?
N2 N1 C17 O1 -4.2(4) . . . . ?
N2 N1 C17 C18 175.7(2) . . . . ?
N4 N5 C10 O2 -0.6(4) . . . . ?
N4 N5 C10 C11 178.2(2) . . . . ?
C30 P2 O8 Gd1 50.8(4) . . . . ?
C30 P2 C36 C37 -58.6(3) . . . . ?
C30 P2 C36 C41 124.6(3) . . . . ?
C30 P2 C24 C25 -157.8(2) . . . . ?
C30 P2 C24 C29 21.5(3) . . . . ?
C30 C35 C34 C33 -0.7(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C36 P2 O8 Gd1 172.5(3) . . . . ?
C36 P2 C30 C35 -5.3(3) . . . . ?
C36 P2 C30 C31 175.1(3) . . . . ?
C36 P2 C24 C25 85.8(3) . . . . ?
C36 P2 C24 C29 -95.0(3) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C36 C41 C40 C39 0.3(5) . . . . ?
C48 P1 O9 Gd1 33.3(6) . . . . ?
C48 P1 C54 C55 138.9(2) . . . . ?
C48 P1 C54 C59 -43.6(3) . . . . ?
C48 P1 C42 C43 61.7(3) . . . . ?
C48 P1 C42 C47 -120.6(3) . . . . ?
C48 C49 C50 C51 1.1(6) . . . . ?
C48 C53 C52 C51 0.2(6) . . . . ?
C54 P1 O9 Gd1 154.0(5) . . . . ?
C54 P1 C48 C49 -35.2(3) . . . . ?
C54 P1 C48 C53 152.5(3) . . . . ?
C54 P1 C42 C43 -54.1(3) . . . . ?
C54 P1 C42 C47 123.6(3) . . . . ?
C54 C55 C56 C57 0.5(5) . . . . ?
C54 C59 C58 C57 -1.0(5) . . . . ?
C37 C36 C41 C40 -0.4(5) . . . . ?
C37 C38 C39 C40 -1.2(6) . . . . ?
C16 C11 C10 O2 0.6(4) . . . . ?
C16 C11 C10 N5 -178.3(3) . . . . ?
C16 C11 C12 O4 -178.9(3) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
C16 C15 C14 C13 1.4(6) . . . . ?
C19 C18 C23 O3 -179.0(3) . . . . ?
C19 C18 C23 C22 2.1(4) . . . . ?
C19 C18 C17 O1 -11.2(4) . . . . ?
C19 C18 C17 N1 168.9(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C24 P2 O8 Gd1 -69.0(4) . . . . ?
C24 P2 C30 C35 -121.6(3) . . . . ?
C24 P2 C30 C31 58.9(3) . . . . ?
C24 P2 C36 C37 57.0(3) . . . . ?
C24 P2 C36 C41 -119.8(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C23 C18 C19 C20 1.0(4) . . . . ?
C23 C18 C17 O1 170.0(3) . . . . ?
C23 C18 C17 N1 -9.9(4) . . . . ?
C23 C22 C21 C20 1.7(5) . . . . ?
C3 N3 C7 C8 175.2(3) . . . . ?
C3 N3 C7 C6 -3.4(4) . . . . ?
C28 C27 C26 C25 1.4(5) . . . . ?
C42 P1 O9 Gd1 -88.0(5) . . . . ?
C42 P1 C48 C49 -150.2(3) . . . . ?
C42 P1 C48 C53 37.5(3) . . . . ?
C42 P1 C54 C55 -104.7(3) . . . . ?
C42 P1 C54 C59 72.8(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C42 C47 C46 C45 1.0(8) . . . . ?
C55 C54 C59 C58 2.1(5) . . . . ?
C55 C56 C57 C58 0.5(5) . . . . ?
C25 C24 C29 C28 0.4(5) . . . . ?
C29 C24 C25 C26 -0.6(5) . . . . ?
C29 C28 C27 C26 -1.6(5) . . . . ?
C35 C30 C31 C32 1.1(5) . . . . ?
C35 C34 C33 C32 1.5(5) . . . . ?
C11 C16 C15 C14 -0.2(6) . . . . ?
C10 N5 N4 Gd1 -7.3(3) . . . . ?
C10 N5 N4 C8 -177.4(3) . . . . ?
C10 C11 C12 O4 3.3(5) . . . . ?
C10 C11 C12 C13 -176.3(3) . . . . ?
C21 C20 C19 C18 -2.7(5) . . . . ?
C21 C22 C23 O3 177.6(3) . . . . ?
C21 C22 C23 C18 -3.4(5) . . . . ?
C38 C39 C40 C41 0.5(6) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?
C59 C54 C55 C56 -1.8(5) . . . . ?
C59 C58 C57 C56 -0.2(5) . . . . ?
C4 C3 C2 N2 177.9(3) . . . . ?
C4 C3 C2 C1 -8.2(5) . . . . ?
C4 C5 C6 C7 2.7(5) . . . . ?
C43 C42 C47 C46 -0.9(7) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C7 N3 C3 C4 4.8(4) . . . . ?
C7 N3 C3 C2 -171.1(3) . . . . ?
C41 C36 C37 C38 -0.3(5) . . . . ?
C31 C30 C35 C34 -0.6(5) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C44 C45 C46 C47 -0.8(8) . . . . ?
C8 C7 C6 C5 -178.8(3) . . . . ?
C49 C48 C53 C52 -0.1(5) . . . . ?
C49 C50 C51 C52 -1.0(6) . . . . ?
C12 C11 C10 O2 178.5(3) . . . . ?
C12 C11 C10 N5 -0.5(4) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C6 C5 C4 C3 -1.3(5) . . . . ?
C6 C7 C8 N4 -179.5(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C2 C3 C4 C5 173.1(3) . . . . ?
C17 N1 N2 Gd1 2.0(3) . . . . ?
C17 N1 N2 C2 -175.8(3) . . . . ?
C17 C18 C19 C20 -177.9(3) . . . . ?
C17 C18 C23 O3 -0.2(5) . . . . ?
C17 C18 C23 C22 -179.1(3) . . . . ?
C15 C16 C11 C10 176.6(3) . . . . ?
C15 C16 C11 C12 -1.3(5) . . . . ?
C14 C13 C12 O4 -180.0(3) . . . . ?
C14 C13 C12 C11 -0.4(5) . . . . ?
C53 C48 C49 C50 -0.6(5) . . . . ?
C53 C52 C51 C50 0.3(6) . . . . ?
C47 C42 C43 C44 0.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 279.7 117.0 ?
2 0.000 0.500 0.000 279.7 117.0 ?
3 0.264 0.667 0.389 7.2 1.6 ?
4 0.264 0.833 0.889 7.2 1.6 ?
5 0.736 0.167 0.111 7.2 1.6 ?
6 0.736 0.333 0.611 7.2 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aj1828
_database_code_depnum_ccdc_archive 'CCDC 2311695'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 Dy N6 O8 P'
_chemical_formula_sum            'C41 H34 Dy N6 O8 P'
_chemical_formula_weight         932.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNODyP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2035(4)
_cell_length_b                   14.9875(4)
_cell_length_c                   16.3982(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.806(2)
_cell_angle_gamma                90
_cell_volume                     3831.73(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15654
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.9370
_cell_measurement_theta_min      3.0180
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31126
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.957
_diffrn_reflns_theta_min         2.582
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  45.00   0.50  282.77    --    7.10  38.00-112.00   52
  2  ω    -41.00 -16.00   0.50  282.77    --    7.10 -38.00  92.00   50
  3  ω    -56.00 -31.00   0.50  282.77    --   -7.50 -38.00  92.00   50
  4  ω     -8.00  17.00   0.50  282.77    --   -7.50  38.00-112.00   50
  5  ω     51.00  76.00   0.50  282.77    --    7.10  77.00 -60.00   50
  6  ω     61.00  90.00   0.50  282.77    --    7.10  77.00 150.00   58
  7  ω     50.00  93.00   0.50  282.77    --    7.10  77.00  60.00   86
  8  ω    -59.00  35.00   0.50  282.77    --   -7.50 -82.00  90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0389576000
_diffrn_orient_matrix_UB_12      -0.0226360000
_diffrn_orient_matrix_UB_13      -0.0189065000
_diffrn_orient_matrix_UB_21      0.0080001000
_diffrn_orient_matrix_UB_22      0.0041034000
_diffrn_orient_matrix_UB_23      -0.0402453000
_diffrn_orient_matrix_UB_31      0.0221130000
_diffrn_orient_matrix_UB_32      -0.0413790000
_diffrn_orient_matrix_UB_33      0.0063680000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7208
_reflns_number_total             8286
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.035
_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)+(0.0273P)²+2.1066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H37A,H37B} of C37, {H32,H32A} of C32, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1A,H1B} of C1, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C33) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H37A(0.5) H37B(0.5) H32(0.5) H32A(0.5) C33(0.5) H33(0.5) C35(0.5)
 H35(0.5) C34(0.5) H34(0.5) C36(0.5) H36(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C19(H19), C6(H6), C22(H22), C4(H4A), C20(H20), C5(H5), C31(H31),
 C29(H29), C21(H21), C43(H43), C16(H16), C13(H13), C32(H32), C32(H32A),
 C39(H39), C28(H28), C41(H41), C25(H25), C42(H42), C26(H26), C27(H27), C40(H40),
  C14(H14), C15(H15), C33(H33), C35(H35), C34(H34), C36(H36)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.30451(2) 0.21401(2) 0.73689(2) 0.02392(4) Uani 1 1 d . . . . .
P1 P 0.40011(4) 0.25938(5) 0.55300(4) 0.04030(16) Uani 1 1 d . . . . .
O1 O 0.38143(10) 0.34997(10) 0.78481(10) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.28558(10) 0.60737(10) 0.72346(10) 0.0313(3) Uani 1 1 d . . . . .
O8 O 0.36497(11) 0.26253(12) 0.62817(11) 0.0400(4) Uani 1 1 d . . . . .
O5 O 0.36058(11) 0.19185(12) 0.88950(11) 0.0388(4) Uani 1 1 d . . . . .
O2 O 0.42378(11) 0.12651(11) 0.76729(11) 0.0402(4) Uani 1 1 d . . . . .
O7 O 0.24949(12) 0.27691(11) 0.85688(13) 0.0423(4) Uani 1 1 d . . . . .
N1 N 0.26871(12) 0.43485(12) 0.71506(12) 0.0288(4) Uani 1 1 d . . . . .
H1 H 0.243689 0.487442 0.706540 0.035 Uiso 1 1 calc R U . . .
N3 N 0.17972(12) 0.20660(11) 0.60631(12) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.22640(11) 0.35811(12) 0.68195(11) 0.0270(4) Uani 1 1 d . . . . .
N4 N 0.29552(12) 0.07986(12) 0.64665(12) 0.0306(4) Uani 1 1 d . . . . .
N6 N 0.30607(15) 0.23757(16) 0.91357(14) 0.0433(5) Uani 1 1 d . . . . .
C17 C 0.35113(13) 0.42495(14) 0.76156(13) 0.0255(4) Uani 1 1 d . . . . .
N5 N 0.36291(13) 0.01949(13) 0.66731(13) 0.0349(4) Uani 1 1 d . . . . .
C23 C 0.36863(14) 0.59329(15) 0.75364(14) 0.0287(5) Uani 1 1 d . . . . .
C18 C 0.40318(13) 0.50665(14) 0.77737(13) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.15943(15) 0.12678(15) 0.56807(14) 0.0306(5) Uani 1 1 d . . . . .
C8 C 0.22620(15) 0.05637(15) 0.59083(14) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.12510(15) 0.27580(15) 0.58228(15) 0.0312(5) Uani 1 1 d . . . . .
C19 C 0.49183(15) 0.49567(16) 0.81279(15) 0.0341(5) Uani 1 1 d . . . . .
H19 H 0.514386 0.437485 0.827118 0.041 Uiso 1 1 calc R U . . .
C2 C 0.15681(14) 0.36329(15) 0.62127(14) 0.0295(5) Uani 1 1 d . . . . .
O4 O 0.45419(17) -0.12041(16) 0.65805(19) 0.0790(7) Uani 1 1 d . . . . .
H4 H 0.414548 -0.083260 0.640258 0.118 Uiso 1 1 calc R U . . .
O6 O 0.31103(19) 0.2458(2) 0.98902(15) 0.0878(8) Uani 1 1 d . . . . .
C6 C 0.08137(17) 0.11348(17) 0.50763(17) 0.0423(6) Uani 1 1 d . . . . .
H6 H 0.067081 0.056479 0.482393 0.051 Uiso 1 1 calc R U . . .
C9 C 0.21231(19) -0.03298(16) 0.54860(17) 0.0432(6) Uani 1 1 d . . . . .
H9A H 0.226311 -0.029679 0.494188 0.065 Uiso 1 1 calc R U . . .
H9B H 0.152166 -0.050584 0.538961 0.065 Uiso 1 1 calc R U . . .
H9C H 0.249350 -0.077190 0.584998 0.065 Uiso 1 1 calc R U . . .
C22 C 0.42796(16) 0.66460(16) 0.76538(17) 0.0394(6) Uani 1 1 d . . . . .
H22 H 0.407900 0.722722 0.746915 0.047 Uiso 1 1 calc R U . . .
C4 C 0.04712(17) 0.26649(18) 0.52113(18) 0.0435(6) Uani 1 1 d . . . . .
H4A H 0.009749 0.316069 0.504692 0.052 Uiso 1 1 calc R U . . .
C11 C 0.50485(17) -0.00270(18) 0.75803(17) 0.0408(6) Uani 1 1 d . . . . .
C10 C 0.42627(15) 0.05220(16) 0.72942(15) 0.0345(5) Uani 1 1 d . . . . .
C20 C 0.54647(16) 0.56752(18) 0.82706(18) 0.0442(6) Uani 1 1 d . . . . .
H20 H 0.605975 0.559660 0.853260 0.053 Uiso 1 1 calc R U . . .
C5 C 0.02510(17) 0.1838(2) 0.48480(19) 0.0504(7) Uani 1 1 d . . . . .
H5 H -0.028681 0.175410 0.444192 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5553(2) 0.2233(2) 0.6663(3) 0.0685(10) Uani 1 1 d . . . . .
H31 H 0.525293 0.227109 0.708584 0.082 Uiso 1 1 calc R U . . .
C24 C 0.38828(18) 0.36590(19) 0.50039(17) 0.0458(6) Uani 1 1 d . . . . .
C38 C 0.3495(2) 0.1770(2) 0.47420(19) 0.0562(8) Uani 1 1 d . . . . .
C30 C 0.51301(19) 0.23456(19) 0.5831(2) 0.0510(7) Uani 1 1 d . . . . .
C29 C 0.3769(2) 0.4408(2) 0.5449(2) 0.0577(8) Uani 1 1 d . . . . .
H29 H 0.371534 0.434905 0.600951 0.069 Uiso 1 1 calc R U . . .
C1 C 0.1136(2) 0.4481(2) 0.5856(2) 0.0489(7) Uani 1 1 d . . . . .
H1A H 0.064(3) 0.444(2) 0.580(2) 0.073 Uiso 1 1 d . U . . .
H1B H 0.108(2) 0.453(2) 0.530(3) 0.073 Uiso 1 1 d . U . . .
C21 C 0.51342(17) 0.65182(18) 0.80263(19) 0.0473(7) Uani 1 1 d . . . . .
H21 H 0.551025 0.701688 0.812013 0.057 Uiso 1 1 calc R U . . .
C12 C 0.51452(19) -0.08461(18) 0.72209(19) 0.0470(7) Uani 1 1 d . . . . .
C43 C 0.3895(3) 0.0964(2) 0.4683(2) 0.0711(10) Uani 1 1 d . . . . .
H43 H 0.444555 0.084612 0.505513 0.085 Uiso 1 1 calc R U . . .
C16 C 0.57145(19) 0.0284(2) 0.8257(2) 0.0591(8) Uani 1 1 d . . . . .
H16 H 0.565739 0.084316 0.850892 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5903(2) -0.1331(2) 0.7530(3) 0.0642(9) Uani 1 1 d . . . . .
H13 H 0.597631 -0.188280 0.727384 0.077 Uiso 1 1 calc R U . . .
C37 C 0.5566(3) 0.2286(2) 0.5196(3) 0.0767(12) Uani 1 1 d . U . . .
H37A H 0.551403 0.285479 0.487824 0.092 Uiso 0.5 1 calc R U P A 1
H37B H 0.531834 0.180272 0.479221 0.092 Uiso 0.5 1 calc R U P A 1
C32 C 0.6435(3) 0.2061(3) 0.6889(4) 0.0971(16) Uani 1 1 d . . . . .
H32 H 0.667128 0.200377 0.748364 0.117 Uiso 0.5 1 calc R U P B 1
H32A H 0.676444 0.196753 0.745705 0.117 Uiso 0.5 1 calc R U P C 2
C39 C 0.2689(3) 0.1936(3) 0.4227(2) 0.0775(11) Uani 1 1 d . . . . .
H39 H 0.240142 0.247905 0.427281 0.093 Uiso 1 1 calc R U . . .
C28 C 0.3731(2) 0.5249(2) 0.5085(2) 0.0696(9) Uani 1 1 d . . . . .
H28 H 0.364119 0.575932 0.539314 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2725(4) 0.0501(4) 0.3576(3) 0.0995(17) Uani 1 1 d . . . . .
H41 H 0.246307 0.006752 0.316364 0.119 Uiso 1 1 calc R U . . .
C25 C 0.3956(3) 0.3769(2) 0.4188(2) 0.0695(10) Uani 1 1 d . . . . .
H25 H 0.402362 0.326149 0.386540 0.083 Uiso 1 1 calc R U . . .
C42 C 0.3506(4) 0.0328(3) 0.4090(3) 0.0948(15) Uani 1 1 d . . . . .
H42 H 0.378642 -0.021957 0.404837 0.114 Uiso 1 1 calc R U . . .
C26 C 0.3932(3) 0.4613(3) 0.3840(2) 0.0791(11) Uani 1 1 d . . . . .
H26 H 0.399227 0.468115 0.328332 0.095 Uiso 1 1 calc R U . . .
C27 C 0.3822(2) 0.5345(3) 0.4288(3) 0.0723(10) Uani 1 1 d . . . . .
H27 H 0.380871 0.592279 0.404638 0.087 Uiso 1 1 calc R U . . .
C40 C 0.2290(3) 0.1271(4) 0.3620(2) 0.0935(15) Uani 1 1 d . . . . .
H40 H 0.173159 0.136531 0.325329 0.112 Uiso 1 1 calc R U . . .
C14 C 0.6536(2) -0.1021(3) 0.8195(3) 0.0735(11) Uani 1 1 d . . . . .
H14 H 0.704081 -0.136584 0.840769 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6455(2) -0.0212(3) 0.8564(2) 0.0761(11) Uani 1 1 d . . . . .
H15 H 0.690265 0.000425 0.902395 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6922(9) 0.1975(10) 0.6531(9) 0.077(4) Uani 0.5 1 d . U P D 1
H33 H 0.751101 0.184696 0.678143 0.092 Uiso 0.5 1 calc R U P D 1
C35 C 0.6542(8) 0.2083(9) 0.5652(9) 0.063(4) Uani 0.5 1 d . U P D 1
H35 H 0.691276 0.202678 0.529524 0.075 Uiso 0.5 1 calc R U P D 1
C34 C 0.6823(7) 0.2036(8) 0.6123(7) 0.046(3) Uani 0.5 1 d . U P D 2
H34 H 0.742005 0.191835 0.623971 0.055 Uiso 0.5 1 calc R U P D 2
C36 C 0.6362(9) 0.2173(11) 0.5260(7) 0.056(3) Uani 0.5 1 d . U P D 2
H36 H 0.661065 0.218027 0.479773 0.067 Uiso 0.5 1 calc R U P D 2
H1C H 0.129(3) 0.497(3) 0.617(3) 0.108(15) Uiso 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 O1 2.4062(15) . ?
Dy1 O3 2.3718(15) 2_546 ?
Dy1 O8 2.3704(17) . ?
Dy1 O5 2.4413(17) . ?
Dy1 O2 2.2757(16) . ?
Dy1 O7 2.5515(18) . ?
Dy1 N3 2.5154(18) . ?
Dy1 N2 2.5409(18) . ?
Dy1 N4 2.4770(19) . ?
Dy1 N6 2.912(2) . ?
P1 O8 1.4926(18) . ?
P1 C24 1.800(3) . ?
P1 C38 1.813(3) . ?
P1 C30 1.799(3) . ?
O1 C17 1.244(3) . ?
O3 C23 1.318(3) . ?
O5 N6 1.263(3) . ?
O2 C10 1.281(3) . ?
O7 N6 1.260(3) . ?
N1 H1 0.8800 . ?
N1 N2 1.373(3) . ?
N1 C17 1.354(3) . ?
N3 C7 1.349(3) . ?
N3 C3 1.351(3) . ?
N2 C2 1.287(3) . ?
N4 N5 1.387(3) . ?
N4 C8 1.290(3) . ?
N6 O6 1.224(3) . ?
C17 C18 1.469(3) . ?
N5 C10 1.327(3) . ?
C23 C18 1.425(3) . ?
C23 C22 1.415(3) . ?
C18 C19 1.405(3) . ?
C7 C8 1.484(3) . ?
C7 C6 1.392(3) . ?
C8 C9 1.496(3) . ?
C3 C2 1.488(3) . ?
C3 C4 1.390(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(3) . ?
C2 C1 1.492(3) . ?
O4 H4 0.8400 . ?
O4 C12 1.337(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.377(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.366(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.379(4) . ?
C11 C10 1.481(3) . ?
C11 C12 1.389(4) . ?
C11 C16 1.400(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C5 H5 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.361(5) . ?
C31 C32 1.399(6) . ?
C24 C29 1.379(4) . ?
C24 C25 1.384(4) . ?
C38 C43 1.388(5) . ?
C38 C39 1.371(5) . ?
C30 C37 1.411(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(5) . ?
C1 H1A 0.79(4) . ?
C1 H1B 0.90(4) . ?
C1 H1C 0.89(5) . ?
C21 H21 0.9500 . ?
C12 C13 1.398(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C35 1.583(14) . ?
C37 C36 1.276(15) . ?
C32 H32 0.9500 . ?
C32 H32A 0.9500 . ?
C32 C33 1.111(15) . ?
C32 C34 1.550(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.433(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.362(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.340(7) . ?
C41 C40 1.366(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C42 H42 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.359(5) . ?
C27 H27 0.9500 . ?
C40 H40 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C33 H33 0.9500 . ?
C33 C35 1.415(16) . ?
C35 H35 0.9500 . ?
C34 H34 0.9500 . ?
C34 C36 1.425(13) . ?
C36 H36 0.9500 . ?

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 O5 76.43(6) . . ?
O1 Dy1 O7 72.18(6) . . ?
O1 Dy1 N3 122.69(5) . . ?
O1 Dy1 N2 63.87(6) . . ?
O1 Dy1 N4 145.42(6) . . ?
O1 Dy1 N6 73.08(6) . . ?
O3 Dy1 O1 141.62(5) 2_546 . ?
O3 Dy1 O5 73.28(6) 2_546 . ?
O3 Dy1 O7 70.56(5) 2_546 . ?
O3 Dy1 N3 77.97(6) 2_546 . ?
O3 Dy1 N2 112.68(6) 2_546 . ?
O3 Dy1 N4 71.12(6) 2_546 . ?
O3 Dy1 N6 69.40(6) 2_546 . ?
O8 Dy1 O1 72.68(6) . . ?
O8 Dy1 O3 145.52(6) . 2_546 ?
O8 Dy1 O5 134.27(6) . . ?
O8 Dy1 O7 140.30(6) . . ?
O8 Dy1 N3 76.96(6) . . ?
O8 Dy1 N2 74.96(6) . . ?
O8 Dy1 N4 76.63(6) . . ?
O8 Dy1 N6 144.86(6) . . ?
O5 Dy1 O7 50.98(6) . . ?
O5 Dy1 N3 148.77(6) . . ?
O5 Dy1 N2 119.30(6) . . ?
O5 Dy1 N4 116.54(6) . . ?
O5 Dy1 N6 25.40(6) . . ?
O2 Dy1 O1 94.76(6) . . ?
O2 Dy1 O3 95.80(6) . 2_546 ?
O2 Dy1 O8 80.87(7) . . ?
O2 Dy1 O5 68.91(6) . . ?
O2 Dy1 O7 119.88(6) . . ?
O2 Dy1 N3 126.79(6) . . ?
O2 Dy1 N2 151.49(6) . . ?
O2 Dy1 N4 64.62(6) . . ?
O2 Dy1 N6 94.31(6) . . ?
O7 Dy1 N6 25.60(6) . . ?
N3 Dy1 O7 107.70(6) . . ?
N3 Dy1 N2 61.87(6) . . ?
N3 Dy1 N6 129.75(6) . . ?
N2 Dy1 O7 73.41(6) . . ?
N2 Dy1 N6 96.79(6) . . ?
N4 Dy1 O7 141.68(6) . . ?
N4 Dy1 N3 63.44(6) . . ?
N4 Dy1 N2 122.38(6) . . ?
N4 Dy1 N6 132.53(6) . . ?
O8 P1 C24 110.66(12) . . ?
O8 P1 C38 114.19(12) . . ?
O8 P1 C30 111.61(13) . . ?
C24 P1 C38 107.07(15) . . ?
C30 P1 C24 106.40(13) . . ?
C30 P1 C38 106.47(15) . . ?
C17 O1 Dy1 122.61(13) . . ?
C23 O3 Dy1 130.28(14) . 2_556 ?
P1 O8 Dy1 160.07(12) . . ?
N6 O5 Dy1 98.62(14) . . ?
C10 O2 Dy1 122.12(15) . . ?
N6 O7 Dy1 93.39(14) . . ?
N2 N1 H1 121.9 . . ?
C17 N1 H1 121.9 . . ?
C17 N1 N2 116.15(17) . . ?
C7 N3 Dy1 118.19(14) . . ?
C7 N3 C3 119.21(19) . . ?
C3 N3 Dy1 121.69(14) . . ?
N1 N2 Dy1 115.15(12) . . ?
C2 N2 Dy1 124.91(14) . . ?
C2 N2 N1 119.55(18) . . ?
N5 N4 Dy1 117.99(14) . . ?
C8 N4 Dy1 122.93(15) . . ?
C8 N4 N5 118.08(19) . . ?
O5 N6 Dy1 55.99(11) . . ?
O7 N6 Dy1 61.01(12) . . ?
O7 N6 O5 117.0(2) . . ?
O6 N6 Dy1 176.7(2) . . ?
O6 N6 O5 120.8(2) . . ?
O6 N6 O7 122.2(2) . . ?
O1 C17 N1 121.21(19) . . ?
O1 C17 C18 122.63(19) . . ?
N1 C17 C18 116.04(18) . . ?
C10 N5 N4 109.83(18) . . ?
O3 C23 C18 122.22(19) . . ?
O3 C23 C22 121.1(2) . . ?
C22 C23 C18 116.7(2) . . ?
C23 C18 C17 123.16(19) . . ?
C19 C18 C17 116.6(2) . . ?
C19 C18 C23 120.1(2) . . ?
N3 C7 C8 116.41(19) . . ?
N3 C7 C6 121.1(2) . . ?
C6 C7 C8 122.4(2) . . ?
N4 C8 C7 114.8(2) . . ?
N4 C8 C9 124.4(2) . . ?
C7 C8 C9 120.8(2) . . ?
N3 C3 C2 115.4(2) . . ?
N3 C3 C4 121.9(2) . . ?
C4 C3 C2 122.6(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
N2 C2 C3 113.97(19) . . ?
N2 C2 C1 125.0(2) . . ?
C3 C2 C1 120.8(2) . . ?
C12 O4 H4 109.5 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22 119.2 . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4A 120.7 . . ?
C12 C11 C10 122.9(3) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 C10 118.5(2) . . ?
O2 C10 N5 125.0(2) . . ?
O2 C10 C11 117.9(2) . . ?
N5 C10 C11 117.2(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C29 C24 P1 118.7(2) . . ?
C29 C24 C25 118.3(3) . . ?
C25 C24 P1 122.9(2) . . ?
C43 C38 P1 120.9(3) . . ?
C39 C38 P1 119.0(3) . . ?
C39 C38 C43 120.0(3) . . ?
C31 C30 P1 119.8(2) . . ?
C31 C30 C37 121.1(3) . . ?
C37 C30 P1 119.1(3) . . ?
C24 C29 H29 119.8 . . ?
C24 C29 C28 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C2 C1 H1A 110(3) . . ?
C2 C1 H1B 112(2) . . ?
C2 C1 H1C 116(3) . . ?
H1A C1 H1B 94(3) . . ?
H1A C1 H1C 104(4) . . ?
H1B C1 H1C 118(4) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
O4 C12 C11 123.0(3) . . ?
O4 C12 C13 117.3(3) . . ?
C11 C12 C13 119.7(3) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.1(4) . . ?
C42 C43 H43 119.5 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C30 C37 H37A 110.2 . . ?
C30 C37 H37B 110.2 . . ?
C30 C37 C35 107.4(6) . . ?
H37A C37 H37B 108.5 . . ?
C35 C37 H37A 110.2 . . ?
C35 C37 H37B 110.2 . . ?
C36 C37 C30 130.2(6) . . ?
C31 C32 H32 112.6 . . ?
C31 C32 H32A 123.2 . . ?
C31 C32 C34 113.7(6) . . ?
C33 C32 C31 134.7(9) . . ?
C33 C32 H32 112.6 . . ?
C34 C32 H32A 123.2 . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(5) . . ?
C40 C39 H39 120.8 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C42 C41 H41 118.6 . . ?
C42 C41 C40 122.9(4) . . ?
C40 C41 H41 118.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.7(5) . . ?
C41 C42 H42 120.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.9(5) . . ?
C41 C40 H40 120.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C32 C33 H33 124.8 . . ?
C32 C33 C35 110.4(13) . . ?
C35 C33 H33 124.8 . . ?
C37 C35 H35 116.4 . . ?
C33 C35 C37 127.2(11) . . ?
C33 C35 H35 116.4 . . ?
C32 C34 H34 117.2 . . ?
C36 C34 C32 125.6(11) . . ?
C36 C34 H34 117.2 . . ?
C37 C36 C34 110.2(12) . . ?
C37 C36 H36 124.9 . . ?
C34 C36 H36 124.9 . . ?

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
Dy1 O1 C17 N1 7.6(3) . . . . ?
Dy1 O1 C17 C18 -168.12(15) . . . . ?
Dy1 O3 C23 C18 130.54(18) 2_556 . . . ?
Dy1 O3 C23 C22 -48.4(3) 2_556 . . . ?
Dy1 O5 N6 O7 -2.1(2) . . . . ?
Dy1 O5 N6 O6 -179.0(3) . . . . ?
Dy1 O2 C10 N5 2.8(3) . . . . ?
Dy1 O2 C10 C11 -175.81(16) . . . . ?
Dy1 O7 N6 O5 2.0(2) . . . . ?
Dy1 O7 N6 O6 178.8(3) . . . . ?
Dy1 N3 C7 C8 -17.1(3) . . . . ?
Dy1 N3 C7 C6 165.90(19) . . . . ?
Dy1 N3 C3 C2 17.3(3) . . . . ?
Dy1 N3 C3 C4 -166.7(2) . . . . ?
Dy1 N2 C2 C3 -1.6(3) . . . . ?
Dy1 N2 C2 C1 -176.3(2) . . . . ?
Dy1 N4 N5 C10 -6.9(2) . . . . ?
Dy1 N4 C8 C7 15.6(3) . . . . ?
Dy1 N4 C8 C9 -166.28(18) . . . . ?
P1 C24 C29 C28 175.8(3) . . . . ?
P1 C24 C25 C26 -174.5(3) . . . . ?
P1 C38 C43 C42 179.1(3) . . . . ?
P1 C38 C39 C40 -178.7(3) . . . . ?
P1 C30 C37 C35 178.9(5) . . . . ?
P1 C30 C37 C36 175.3(10) . . . . ?
O1 C17 C18 C23 -177.8(2) . . . . ?
O1 C17 C18 C19 6.3(3) . . . . ?
O3 C23 C18 C17 7.1(3) . . . . ?
O3 C23 C18 C19 -177.1(2) . . . . ?
O3 C23 C22 C21 174.9(2) . . . . ?
O8 P1 C24 C29 20.4(3) . . . . ?
O8 P1 C24 C25 -163.8(3) . . . . ?
O8 P1 C38 C43 -102.2(3) . . . . ?
O8 P1 C38 C39 74.7(3) . . . . ?
O8 P1 C30 C31 -1.4(3) . . . . ?
O8 P1 C30 C37 179.7(2) . . . . ?
N1 N2 C2 C3 170.85(19) . . . . ?
N1 N2 C2 C1 -3.8(4) . . . . ?
N1 C17 C18 C23 6.3(3) . . . . ?
N1 C17 C18 C19 -169.5(2) . . . . ?
N3 C7 C8 N4 1.6(3) . . . . ?
N3 C7 C8 C9 -176.6(2) . . . . ?
N3 C7 C6 C5 1.9(4) . . . . ?
N3 C3 C2 N2 -9.9(3) . . . . ?
N3 C3 C2 C1 165.0(3) . . . . ?
N3 C3 C4 C5 0.5(4) . . . . ?
N2 N1 C17 O1 -11.9(3) . . . . ?
N2 N1 C17 C18 164.01(18) . . . . ?
N4 N5 C10 O2 3.1(3) . . . . ?
N4 N5 C10 C11 -178.33(19) . . . . ?
C17 N1 N2 Dy1 10.1(2) . . . . ?
C17 N1 N2 C2 -163.1(2) . . . . ?
C17 C18 C19 C20 177.5(2) . . . . ?
N5 N4 C8 C7 -176.09(18) . . . . ?
N5 N4 C8 C9 2.0(3) . . . . ?
C23 C18 C19 C20 1.5(4) . . . . ?
C23 C22 C21 C20 3.1(4) . . . . ?
C18 C23 C22 C21 -4.1(4) . . . . ?
C18 C19 C20 C21 -2.7(4) . . . . ?
C7 N3 C3 C2 -173.8(2) . . . . ?
C7 N3 C3 C4 2.1(4) . . . . ?
C7 C6 C5 C4 0.8(4) . . . . ?
C8 N4 N5 C10 -175.8(2) . . . . ?
C8 C7 C6 C5 -175.0(3) . . . . ?
C3 N3 C7 C8 173.7(2) . . . . ?
C3 N3 C7 C6 -3.4(3) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C2 C3 C4 C5 176.2(3) . . . . ?
O4 C12 C13 C14 -178.3(3) . . . . ?
C6 C7 C8 N4 178.6(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C22 C23 C18 C17 -173.9(2) . . . . ?
C22 C23 C18 C19 1.8(3) . . . . ?
C4 C3 C2 N2 174.1(2) . . . . ?
C4 C3 C2 C1 -10.9(4) . . . . ?
C11 C12 C13 C14 1.9(5) . . . . ?
C11 C16 C15 C14 0.2(6) . . . . ?
C10 C11 C12 O4 0.8(4) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C10 C11 C16 C15 178.5(3) . . . . ?
C31 C30 C37 C35 0.0(6) . . . . ?
C31 C30 C37 C36 -3.6(11) . . . . ?
C31 C32 C33 C35 1(2) . . . . ?
C31 C32 C34 C36 0.3(17) . . . . ?
C24 P1 O8 Dy1 155.0(3) . . . . ?
C24 P1 C38 C43 134.9(2) . . . . ?
C24 P1 C38 C39 -48.2(3) . . . . ?
C24 P1 C30 C31 119.4(3) . . . . ?
C24 P1 C30 C37 -59.5(3) . . . . ?
C24 C29 C28 C27 -1.2(5) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C38 P1 O8 Dy1 34.1(4) . . . . ?
C38 P1 C24 C29 145.4(2) . . . . ?
C38 P1 C24 C25 -38.8(3) . . . . ?
C38 P1 C30 C31 -126.6(3) . . . . ?
C38 P1 C30 C37 54.5(3) . . . . ?
C38 C43 C42 C41 -0.8(6) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C30 P1 O8 Dy1 -86.7(3) . . . . ?
C30 P1 C24 C29 -101.0(3) . . . . ?
C30 P1 C24 C25 74.7(3) . . . . ?
C30 P1 C38 C43 21.4(3) . . . . ?
C30 P1 C38 C39 -161.7(3) . . . . ?
C30 C31 C32 C33 -1.1(13) . . . . ?
C30 C31 C32 C34 0.9(7) . . . . ?
C30 C37 C35 C33 0.1(15) . . . . ?
C30 C37 C36 C34 4.4(19) . . . . ?
C29 C24 C25 C26 1.3(5) . . . . ?
C29 C28 C27 C26 1.4(6) . . . . ?
C12 C11 C10 O2 179.6(2) . . . . ?
C12 C11 C10 N5 0.9(4) . . . . ?
C12 C11 C16 C15 0.0(5) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C43 C38 C39 C40 -1.8(5) . . . . ?
C16 C11 C10 O2 1.2(4) . . . . ?
C16 C11 C10 N5 -177.5(3) . . . . ?
C16 C11 C12 O4 179.2(3) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C32 C31 C30 P1 -178.6(3) . . . . ?
C32 C31 C30 C37 0.3(5) . . . . ?
C32 C33 C35 C37 -1(2) . . . . ?
C32 C34 C36 C37 -3(2) . . . . ?
C39 C38 C43 C42 2.2(5) . . . . ?
C25 C24 C29 C28 -0.2(5) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C42 C41 C40 C39 1.4(6) . . . . ?
C40 C41 C42 C43 -1.0(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 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.803
####################################################################### 
# 
# 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_mo_vs178b_p_chcl3_0m
_database_code_depnum_ccdc_archive 'CCDC 2311696'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 Gd N6 O8 P'
_chemical_formula_sum            'C41 H34 Gd N6 O8 P'
_chemical_formula_weight         926.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0840(4)
_cell_length_b                   14.9967(3)
_cell_length_c                   16.1977(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.4530(10)
_cell_angle_gamma                90
_cell_volume                     3765.76(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9312.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67528
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.889
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7648
_reflns_number_total             8315
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+5.6316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Gd1) = Uanis(O6)
Uanis(O6) = Uanis(N6)
Uanis(O5) = Uanis(N6)
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C25(H25), C6(H6), C35(H35), C5(H5), C16(H16), C4(H4A),
 C22(H22), C26(H26), C21(H21), C13(H13), C31(H31), C40(H40), C33(H33), C36(H36),
  C14(H14), C27(H27), C15(H15), C32(H32), C28(H28), C29(H29), C39(H39),
 C34(H34), C38(H38), C37(H37)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
Gd1 Gd 0.74132(2) 0.78439(2) 0.30735(2) 0.01421(4) Uani 1 1 d . . . . .
P1 P 0.55092(4) 0.73922(4) 0.40101(4) 0.02202(12) Uani 1 1 d . . . . .
O1 O 0.78899(10) 0.64599(10) 0.38225(10) 0.0183(3) Uani 1 1 d . . . . .
O3 O 0.71882(10) 0.39113(10) 0.28445(10) 0.0193(3) Uani 1 1 d . . . . .
O8 O 0.62905(11) 0.73539(11) 0.36778(11) 0.0229(3) Uani 1 1 d . . . . .
O6 O 0.86625(9) 0.72236(9) 0.25368(9) 0.01421(4) Uani 1 1 d . . . . .
O5 O 0.89745(9) 0.80697(9) 0.36605(9) 0.01421(4) Uani 1 1 d . . . . .
O2 O 0.77037(11) 0.87184(11) 0.42827(10) 0.0226(3) Uani 1 1 d . . . . .
O7 O 1.00102(12) 0.74554(16) 0.32301(13) 0.0406(5) Uani 1 1 d . . . . .
N3 N 0.60737(12) 0.79299(12) 0.18277(12) 0.0163(4) Uani 1 1 d . . . . .
O4 O 0.66209(15) 1.12082(14) 0.45697(14) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.648657 1.086400 0.414577 0.064 Uiso 1 1 calc R U . . .
N1 N 0.71567(12) 0.56312(12) 0.26882(12) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.64890(12) 0.91977(12) 0.29927(12) 0.0181(4) Uani 1 1 d . . . . .
N6 N 0.92406(11) 0.75859(12) 0.31401(11) 0.01421(4) Uani 1 1 d . . . . .
N5 N 0.66964(13) 0.97946(12) 0.36707(12) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.68287(12) 0.64028(12) 0.22792(11) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.77760(14) 0.48970(14) 0.40243(14) 0.0164(4) Uani 1 1 d . . . . .
C23 C 0.75102(14) 0.40393(14) 0.36732(14) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.76332(13) 0.57166(14) 0.35147(13) 0.0157(4) Uani 1 1 d . . . . .
C19 C 0.81540(15) 0.49924(16) 0.49107(14) 0.0206(4) Uani 1 1 d . . . . .
H19 H 0.831232 0.556974 0.514037 0.025 Uiso 1 1 calc R U . . .
C3 C 0.58211(14) 0.72426(15) 0.12772(14) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.56918(14) 0.87287(15) 0.16318(14) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.82980(17) 0.42699(17) 0.54485(15) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.857496 0.434048 0.604086 0.031 Uiso 1 1 calc R U . . .
C11 C 0.76064(15) 1.00048(16) 0.50963(15) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.66438(19) 0.77693(18) 0.55784(17) 0.0311(6) Uani 1 1 d . . . . .
H25 H 0.708326 0.773667 0.528705 0.037 Uiso 1 1 calc R U . . .
C30 C 0.49712(16) 0.63272(17) 0.38844(15) 0.0249(5) Uani 1 1 d . . . . .
C6 C 0.50812(15) 0.88749(16) 0.08522(15) 0.0244(5) Uani 1 1 d . . . . .
H6 H 0.483257 0.944860 0.071409 0.029 Uiso 1 1 calc R U . . .
C8 C 0.59244(14) 0.94318(14) 0.23000(14) 0.0184(4) Uani 1 1 d . . . . .
C35 C 0.54484(17) 0.55784(18) 0.37966(17) 0.0303(5) Uani 1 1 d . . . . .
H35 H 0.602220 0.564404 0.375182 0.036 Uiso 1 1 calc R U . . .
C1 C 0.58478(17) 0.55271(16) 0.11228(17) 0.0277(5) Uani 1 1 d . . . . .
H1A H 0.614178 0.500968 0.144023 0.042 Uiso 1 1 calc R U . . .
H1B H 0.593248 0.552971 0.054569 0.042 Uiso 1 1 calc R U . . .
H1C H 0.522976 0.549358 0.108274 0.042 Uiso 1 1 calc R U . . .
C5 C 0.48435(17) 0.81779(17) 0.02857(16) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.443288 0.826882 -0.025007 0.034 Uiso 1 1 calc R U . . .
C16 C 0.82712(17) 0.96754(19) 0.57726(17) 0.0312(6) Uani 1 1 d . . . . .
H16 H 0.851604 0.910928 0.571769 0.037 Uiso 1 1 calc R U . . .
C2 C 0.62130(14) 0.63639(15) 0.15805(14) 0.0181(4) Uani 1 1 d . . . . .
C12 C 0.72511(17) 1.08401(17) 0.51832(16) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.54995(16) 1.03247(15) 0.21567(16) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.490278 1.027203 0.219258 0.038 Uiso 1 1 calc R U . . .
H9B H 0.550271 1.054633 0.158843 0.038 Uiso 1 1 calc R U . . .
H9C H 0.581414 1.074189 0.259523 0.038 Uiso 1 1 calc R U . . .
C4 C 0.52052(16) 0.73436(16) 0.04998(15) 0.0247(5) Uani 1 1 d . . . . .
H4A H 0.503561 0.685151 0.012308 0.030 Uiso 1 1 calc R U . . .
C41 C 0.47215(16) 0.82171(18) 0.34953(18) 0.0300(6) Uani 1 1 d . . . . .
C10 C 0.73217(15) 0.94619(15) 0.43070(15) 0.0202(4) Uani 1 1 d . . . . .
C22 C 0.76257(16) 0.33163(16) 0.42549(16) 0.0244(5) Uani 1 1 d . . . . .
H22 H 0.741934 0.274240 0.404965 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6855(2) 0.7943(2) 0.64561(19) 0.0409(7) Uani 1 1 d . . . . .
H26 H 0.743892 0.804033 0.676278 0.049 Uiso 1 1 calc R U . . .
C21 C 0.80305(17) 0.34269(17) 0.51109(16) 0.0276(5) Uani 1 1 d . . . . .
H21 H 0.812998 0.292244 0.547893 0.033 Uiso 1 1 calc R U . . .
C24 C 0.57854(17) 0.76443(16) 0.51349(16) 0.0262(5) Uani 1 1 d . . . . .
C13 C 0.7563(2) 1.13183(18) 0.59451(18) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.731528 1.187982 0.601255 0.042 Uiso 1 1 calc R U . . .
C31 C 0.41262(17) 0.6219(2) 0.39440(19) 0.0342(6) Uani 1 1 d . . . . .
H31 H 0.378899 0.672649 0.399317 0.041 Uiso 1 1 calc R U . . .
C40 C 0.46702(19) 0.90319(19) 0.3887(2) 0.0370(6) Uani 1 1 d . . . . .
H40 H 0.504349 0.915310 0.443719 0.044 Uiso 1 1 calc R U . . .
C33 C 0.42622(19) 0.46333(19) 0.38488(18) 0.0354(6) Uani 1 1 d . . . . .
H33 H 0.402243 0.405369 0.384340 0.042 Uiso 1 1 calc R U . . .
C36 C 0.41876(19) 0.8049(2) 0.2680(2) 0.0406(7) Uani 1 1 d . . . . .
H36 H 0.422038 0.749658 0.240413 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8221(2) 1.0987(2) 0.65967(18) 0.0380(7) Uani 1 1 d . . . . .
H14 H 0.843389 1.132607 0.710434 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6212(2) 0.79750(19) 0.68814(19) 0.0432(8) Uani 1 1 d . . . . .
H27 H 0.636114 0.807816 0.748164 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8577(2) 1.0159(2) 0.65179(18) 0.0391(7) Uani 1 1 d . . . . .
H15 H 0.902708 0.992662 0.697210 0.047 Uiso 1 1 calc R U . . .
C32 C 0.37812(19) 0.5372(2) 0.39314(19) 0.0384(7) Uani 1 1 d . . . . .
H32 H 0.320936 0.530003 0.398003 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5359(2) 0.78579(19) 0.6439(2) 0.0412(7) Uani 1 1 d . . . . .
H28 H 0.492184 0.788846 0.673335 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5142(2) 0.76962(19) 0.55695(19) 0.0351(6) Uani 1 1 d . . . . .
H29 H 0.455364 0.761989 0.526448 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4077(2) 0.9669(2) 0.3480(2) 0.0486(8) Uani 1 1 d . . . . .
H39 H 0.403838 1.022229 0.375299 0.058 Uiso 1 1 calc R U . . .
C34 C 0.50892(19) 0.47344(19) 0.37740(19) 0.0362(6) Uani 1 1 d . . . . .
H34 H 0.541561 0.422456 0.370677 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3549(2) 0.9498(2) 0.2683(3) 0.0521(9) Uani 1 1 d . . . . .
H38 H 0.313962 0.993405 0.240783 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3601(2) 0.8707(3) 0.2273(2) 0.0511(9) Uani 1 1 d . . . . .
H37 H 0.323881 0.860494 0.171344 0.061 Uiso 1 1 calc R U . . .
H1 H 0.7021(19) 0.511(2) 0.2535(19) 0.029(8) Uiso 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
Gd1 O1 2.4232(15) . ?
Gd1 O3 2.3858(15) 2_655 ?
Gd1 O8 2.3876(16) . ?
Gd1 O6 2.5670(15) . ?
Gd1 O5 2.4601(14) . ?
Gd1 O2 2.2994(15) . ?
Gd1 N3 2.5325(18) . ?
Gd1 N4 2.4991(18) . ?
Gd1 N6 2.9379(18) . ?
Gd1 N2 2.5623(18) . ?
P1 O8 1.4942(17) . ?
P1 C30 1.802(3) . ?
P1 C41 1.808(3) . ?
P1 C24 1.797(3) . ?
O1 C17 1.246(3) . ?
O3 C23 1.318(3) . ?
O6 N6 1.277(2) . ?
O5 N6 1.270(2) . ?
O2 C10 1.279(3) . ?
O7 N6 1.223(3) . ?
N3 C3 1.353(3) . ?
N3 C7 1.345(3) . ?
O4 H4 0.8400 . ?
O4 C12 1.335(3) . ?
N1 N2 1.367(2) . ?
N1 C17 1.360(3) . ?
N1 H1 0.84(3) . ?
N4 N5 1.387(3) . ?
N4 C8 1.290(3) . ?
N5 C10 1.331(3) . ?
N2 C2 1.291(3) . ?
C18 C23 1.425(3) . ?
C18 C17 1.464(3) . ?
C18 C19 1.409(3) . ?
C23 C22 1.416(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(3) . ?
C3 C2 1.487(3) . ?
C3 C4 1.388(3) . ?
C7 C6 1.395(3) . ?
C7 C8 1.486(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C11 C16 1.401(4) . ?
C11 C12 1.399(3) . ?
C11 C10 1.482(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C25 C24 1.389(4) . ?
C30 C35 1.389(4) . ?
C30 C31 1.397(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(3) . ?
C8 C9 1.493(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(4) . ?
C12 C13 1.399(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9500 . ?
C41 C40 1.389(4) . ?
C41 C36 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C21 H21 0.9500 . ?
C24 C29 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(4) . ?
C33 C34 1.376(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C15 H15 0.9500 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.368(5) . ?
C34 H34 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.373(6) . ?
C37 H37 0.9500 . ?

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 O6 71.78(5) . . ?
O1 Gd1 O5 76.71(5) . . ?
O1 Gd1 N3 122.08(5) . . ?
O1 Gd1 N4 145.75(6) . . ?
O1 Gd1 N6 71.87(5) . . ?
O1 Gd1 N2 63.50(5) . . ?
O3 Gd1 O1 141.72(5) 2_655 . ?
O3 Gd1 O8 145.10(6) 2_655 . ?
O3 Gd1 O6 70.58(5) 2_655 . ?
O3 Gd1 O5 74.48(5) 2_655 . ?
O3 Gd1 N3 77.42(6) 2_655 . ?
O3 Gd1 N4 71.16(6) 2_655 . ?
O3 Gd1 N6 71.27(5) 2_655 . ?
O3 Gd1 N2 112.12(6) 2_655 . ?
O8 Gd1 O1 72.79(6) . . ?
O8 Gd1 O6 140.63(5) . . ?
O8 Gd1 O5 133.59(5) . . ?
O8 Gd1 N3 76.50(6) . . ?
O8 Gd1 N4 76.54(6) . . ?
O8 Gd1 N6 143.41(5) . . ?
O8 Gd1 N2 74.32(6) . . ?
O6 Gd1 N6 25.71(5) . . ?
O5 Gd1 O6 50.97(5) . . ?
O5 Gd1 N3 149.88(5) . . ?
O5 Gd1 N4 116.11(5) . . ?
O5 Gd1 N6 25.27(5) . . ?
O5 Gd1 N2 120.69(5) . . ?
O2 Gd1 O1 95.55(5) . . ?
O2 Gd1 O3 96.94(6) . 2_655 ?
O2 Gd1 O8 80.24(6) . . ?
O2 Gd1 O6 119.70(5) . . ?
O2 Gd1 O5 68.74(5) . . ?
O2 Gd1 N3 125.90(6) . . ?
O2 Gd1 N4 64.17(6) . . ?
O2 Gd1 N6 93.99(5) . . ?
O2 Gd1 N2 150.79(6) . . ?
N3 Gd1 O6 108.97(5) . . ?
N3 Gd1 N6 131.79(5) . . ?
N3 Gd1 N2 61.47(6) . . ?
N4 Gd1 O6 141.72(5) . . ?
N4 Gd1 N3 63.19(6) . . ?
N4 Gd1 N6 133.17(5) . . ?
N4 Gd1 N2 121.69(6) . . ?
N2 Gd1 O6 74.93(5) . . ?
N2 Gd1 N6 97.88(5) . . ?
O8 P1 C30 110.48(11) . . ?
O8 P1 C41 114.43(11) . . ?
O8 P1 C24 111.65(11) . . ?
C30 P1 C41 107.34(12) . . ?
C24 P1 C30 106.41(12) . . ?
C24 P1 C41 106.10(13) . . ?
C17 O1 Gd1 122.62(13) . . ?
C23 O3 Gd1 129.39(14) . 2_645 ?
P1 O8 Gd1 159.45(11) . . ?
N6 O6 Gd1 93.59(11) . . ?
N6 O5 Gd1 98.91(11) . . ?
C10 O2 Gd1 122.23(14) . . ?
C3 N3 Gd1 121.92(14) . . ?
C7 N3 Gd1 118.12(14) . . ?
C7 N3 C3 119.02(18) . . ?
C12 O4 H4 109.5 . . ?
N2 N1 H1 128(2) . . ?
C17 N1 N2 116.14(17) . . ?
C17 N1 H1 115(2) . . ?
N5 N4 Gd1 117.94(13) . . ?
C8 N4 Gd1 122.53(15) . . ?
C8 N4 N5 118.57(19) . . ?
O6 N6 Gd1 60.70(10) . . ?
O5 N6 Gd1 55.82(9) . . ?
O5 N6 O6 116.46(16) . . ?
O7 N6 Gd1 175.13(16) . . ?
O7 N6 O6 122.04(19) . . ?
O7 N6 O5 121.47(18) . . ?
C10 N5 N4 110.13(18) . . ?
N1 N2 Gd1 115.34(13) . . ?
C2 N2 Gd1 124.84(15) . . ?
C2 N2 N1 119.54(18) . . ?
C23 C18 C17 123.18(19) . . ?
C19 C18 C23 120.0(2) . . ?
C19 C18 C17 116.71(19) . . ?
O3 C23 C18 122.19(19) . . ?
O3 C23 C22 120.8(2) . . ?
C22 C23 C18 117.0(2) . . ?
O1 C17 N1 121.21(19) . . ?
O1 C17 C18 122.69(19) . . ?
N1 C17 C18 116.01(18) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
N3 C3 C2 115.55(19) . . ?
N3 C3 C4 122.1(2) . . ?
C4 C3 C2 122.3(2) . . ?
N3 C7 C6 121.4(2) . . ?
N3 C7 C8 116.73(19) . . ?
C6 C7 C8 121.9(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C16 C11 C10 118.5(2) . . ?
C12 C11 C16 118.9(2) . . ?
C12 C11 C10 122.6(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C35 C30 P1 117.81(19) . . ?
C35 C30 C31 119.2(2) . . ?
C31 C30 P1 122.8(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
N4 C8 C7 115.01(19) . . ?
N4 C8 C9 124.5(2) . . ?
C7 C8 C9 120.49(19) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
N2 C2 C3 114.09(19) . . ?
N2 C2 C1 125.5(2) . . ?
C3 C2 C1 120.26(19) . . ?
O4 C12 C11 123.0(2) . . ?
O4 C12 C13 117.8(2) . . ?
C11 C12 C13 119.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4A 120.8 . . ?
C40 C41 P1 120.7(2) . . ?
C40 C41 C36 119.7(3) . . ?
C36 C41 P1 119.5(2) . . ?
O2 C10 N5 125.0(2) . . ?
O2 C10 C11 117.7(2) . . ?
N5 C10 C11 117.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C25 C24 P1 119.7(2) . . ?
C25 C24 C29 119.9(3) . . ?
C29 C24 P1 120.3(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C41 C36 H36 120.4 . . ?
C41 C36 C37 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?

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
Gd1 O1 C17 N1 9.0(3) . . . . ?
Gd1 O1 C17 C18 -167.22(15) . . . . ?
Gd1 O3 C23 C18 129.30(18) 2_645 . . . ?
Gd1 O3 C23 C22 -49.2(3) 2_645 . . . ?
Gd1 O6 N6 O5 -2.60(17) . . . . ?
Gd1 O6 N6 O7 175.3(2) . . . . ?
Gd1 O5 N6 O6 2.74(18) . . . . ?
Gd1 O5 N6 O7 -175.19(19) . . . . ?
Gd1 O2 C10 N5 3.4(3) . . . . ?
Gd1 O2 C10 C11 -175.34(15) . . . . ?
Gd1 N3 C3 C2 17.0(3) . . . . ?
Gd1 N3 C3 C4 -166.05(18) . . . . ?
Gd1 N3 C7 C6 165.22(18) . . . . ?
Gd1 N3 C7 C8 -17.3(3) . . . . ?
Gd1 N4 N5 C10 -7.3(2) . . . . ?
Gd1 N4 C8 C7 15.9(3) . . . . ?
Gd1 N4 C8 C9 -165.72(17) . . . . ?
Gd1 N2 C2 C3 -2.9(3) . . . . ?
Gd1 N2 C2 C1 -178.16(18) . . . . ?
P1 C30 C35 C34 174.3(2) . . . . ?
P1 C30 C31 C32 -173.2(2) . . . . ?
P1 C41 C40 C39 178.5(2) . . . . ?
P1 C41 C36 C37 -177.6(2) . . . . ?
P1 C24 C29 C28 177.6(2) . . . . ?
O3 C23 C22 C21 174.2(2) . . . . ?
O8 P1 C30 C35 21.3(2) . . . . ?
O8 P1 C30 C31 -164.2(2) . . . . ?
O8 P1 C41 C40 -100.7(2) . . . . ?
O8 P1 C41 C36 76.4(2) . . . . ?
O8 P1 C24 C25 -0.4(2) . . . . ?
O8 P1 C24 C29 -179.0(2) . . . . ?
N3 C3 C2 N2 -8.9(3) . . . . ?
N3 C3 C2 C1 166.6(2) . . . . ?
N3 C3 C4 C5 0.2(4) . . . . ?
N3 C7 C6 C5 2.3(4) . . . . ?
N3 C7 C8 N4 1.6(3) . . . . ?
N3 C7 C8 C9 -176.9(2) . . . . ?
O4 C12 C13 C14 -178.8(3) . . . . ?
N1 N2 C2 C3 170.71(19) . . . . ?
N1 N2 C2 C1 -4.5(3) . . . . ?
N4 N5 C10 O2 3.0(3) . . . . ?
N4 N5 C10 C11 -178.28(19) . . . . ?
N5 N4 C8 C7 -175.56(19) . . . . ?
N5 N4 C8 C9 2.9(3) . . . . ?
N2 N1 C17 O1 -13.2(3) . . . . ?
N2 N1 C17 C18 163.25(18) . . . . ?
C18 C23 C22 C21 -4.4(4) . . . . ?
C18 C19 C20 C21 -2.6(4) . . . . ?
C23 C18 C17 O1 -177.9(2) . . . . ?
C23 C18 C17 N1 5.8(3) . . . . ?
C23 C18 C19 C20 1.9(3) . . . . ?
C23 C22 C21 C20 3.8(4) . . . . ?
C17 N1 N2 Gd1 10.6(2) . . . . ?
C17 N1 N2 C2 -163.6(2) . . . . ?
C17 C18 C23 O3 6.6(3) . . . . ?
C17 C18 C23 C22 -174.9(2) . . . . ?
C17 C18 C19 C20 178.5(2) . . . . ?
C19 C18 C23 O3 -177.0(2) . . . . ?
C19 C18 C23 C22 1.5(3) . . . . ?
C19 C18 C17 O1 5.6(3) . . . . ?
C19 C18 C17 N1 -170.7(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C3 N3 C7 C6 -3.9(3) . . . . ?
C3 N3 C7 C8 173.5(2) . . . . ?
C7 N3 C3 C2 -174.2(2) . . . . ?
C7 N3 C3 C4 2.7(3) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C11 C16 C15 C14 -0.2(5) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C25 C24 C29 C28 -1.0(4) . . . . ?
C30 P1 O8 Gd1 152.5(3) . . . . ?
C30 P1 C41 C40 136.3(2) . . . . ?
C30 P1 C41 C36 -46.6(2) . . . . ?
C30 P1 C24 C25 120.2(2) . . . . ?
C30 P1 C24 C29 -58.4(2) . . . . ?
C30 C35 C34 C33 -0.8(4) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C6 C7 C8 N4 179.0(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C6 C5 C4 C3 -1.8(4) . . . . ?
C8 N4 N5 C10 -176.4(2) . . . . ?
C8 C7 C6 C5 -175.0(2) . . . . ?
C35 C30 C31 C32 1.2(4) . . . . ?
C16 C11 C12 O4 179.5(3) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
C16 C11 C10 O2 -0.4(3) . . . . ?
C16 C11 C10 N5 -179.2(2) . . . . ?
C2 C3 C4 C5 176.9(2) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C12 C11 C10 O2 178.1(2) . . . . ?
C12 C11 C10 N5 -0.7(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C4 C3 C2 N2 174.1(2) . . . . ?
C4 C3 C2 C1 -10.3(4) . . . . ?
C41 P1 O8 Gd1 31.2(3) . . . . ?
C41 P1 C30 C35 146.7(2) . . . . ?
C41 P1 C30 C31 -38.8(3) . . . . ?
C41 P1 C24 C25 -125.7(2) . . . . ?
C41 P1 C24 C29 55.7(2) . . . . ?
C41 C40 C39 C38 -0.9(5) . . . . ?
C41 C36 C37 C38 -1.0(5) . . . . ?
C10 C11 C16 C15 178.6(3) . . . . ?
C10 C11 C12 O4 1.0(4) . . . . ?
C10 C11 C12 C13 -179.1(2) . . . . ?
C26 C25 C24 P1 -178.4(2) . . . . ?
C26 C25 C24 C29 0.2(4) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C24 P1 O8 Gd1 -89.3(3) . . . . ?
C24 P1 C30 C35 -100.1(2) . . . . ?
C24 P1 C30 C31 74.4(2) . . . . ?
C24 P1 C41 C40 22.9(3) . . . . ?
C24 P1 C41 C36 -160.1(2) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
C40 C41 C36 C37 -0.6(4) . . . . ?
C40 C39 C38 C37 -0.6(5) . . . . ?
C36 C41 C40 C39 1.5(4) . . . . ?
C27 C28 C29 C24 0.5(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C39 C38 C37 C36 1.6(5) . . . . ?
C34 C33 C32 C31 -0.3(4) . . . . ?

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

data_mo_lts53_ml_0m
_database_code_depnum_ccdc_archive 'CCDC 2311699'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H49 N6 O9 P2 Y'
_chemical_formula_sum            'C59 H49 N6 O9 P2 Y'
_chemical_formula_weight         1136.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 '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                   12.7183(8)
_cell_length_b                   18.8005(11)
_cell_length_c                   23.9922(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.962(2)
_cell_angle_gamma                90
_cell_volume                     5590.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2344
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53310
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6147
_reflns_number_total             9913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0130(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.956
_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)+(0.1128P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C35(H35), C28(H28), C29(H29), C20(H20), C39(H39),
 C31(H31), C40(H40), C32(H32), C16(H16), C41(H41), C21(H21), C6(H6), C33(H33),
 C13(H13), C37(H37), C56(H56), C59(H59), C34(H34), C55(H55), C47(H47), C57(H57),
  C43(H43), C14(H14), C25(H25), C38(H38), C4(H4A), C49(H49), C27(H27), C50(H50),
  C45(H45), C58(H58), C15(H15), C44(H44), C46(H46), C5(H5), C26(H26), C51(H51),
 C53(H53), C52(H52)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_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
Y1 Y 0.25993(4) 0.80289(2) 0.73712(2) 0.03176(18) Uani 1 1 d . . . . .
P2 P 0.49043(11) 0.77548(7) 0.66658(6) 0.0317(3) Uani 1 1 d . . . . .
P1 P 0.14712(11) 0.68384(7) 0.83429(6) 0.0323(3) Uani 1 1 d . . . . .
O9 O 0.1786(3) 0.72556(17) 0.78813(13) 0.0331(8) Uani 1 1 d . . . . .
O1 O 0.2438(3) 0.69715(17) 0.68563(14) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.4158(3) 0.77376(17) 0.80534(14) 0.0354(8) Uani 1 1 d . . . . .
O8 O 0.3899(3) 0.79940(17) 0.68309(14) 0.0353(8) Uani 1 1 d . . . . .
O3 O -0.0476(3) 0.6136(2) 0.59230(16) 0.0444(9) Uani 1 1 d . . . . .
H3 H -0.035925 0.654816 0.605740 0.067 Uiso 1 1 calc R U . . .
O6 O 0.2211(3) 0.89603(18) 0.65827(15) 0.0376(8) Uani 1 1 d . . . . .
O7 O 0.3336(3) 0.98348(18) 0.65660(16) 0.0447(9) Uani 1 1 d . . . . .
O5 O 0.3381(3) 0.92424(17) 0.73524(15) 0.0374(8) Uani 1 1 d . . . . .
O4 O 0.5221(3) 0.8865(2) 0.96001(17) 0.0538(11) Uani 1 1 d . . . . .
H4 H 0.457949 0.881405 0.941797 0.081 Uiso 1 1 calc R U . . .
N1 N 0.0648(3) 0.7177(2) 0.64169(16) 0.0320(9) Uani 1 1 d . . . . .
N2 N 0.0787(3) 0.7792(2) 0.67393(17) 0.0335(10) Uani 1 1 d . . . . .
N3 N 0.1057(3) 0.8775(2) 0.75260(17) 0.0314(9) Uani 1 1 d . . . . .
N4 N 0.2850(3) 0.8669(2) 0.83025(17) 0.0345(10) Uani 1 1 d . . . . .
N5 N 0.3818(4) 0.8589(2) 0.86925(18) 0.0365(10) Uani 1 1 d . . . . .
N6 N 0.2990(4) 0.9362(2) 0.6828(2) 0.0393(11) Uani 1 1 d . . . . .
C36 C 0.6056(4) 0.8062(2) 0.7180(2) 0.0312(11) Uani 1 1 d . . . . .
C18 C 0.1468(4) 0.6095(3) 0.6234(2) 0.0337(12) Uani 1 1 d . . . . .
C17 C 0.1549(4) 0.6789(3) 0.6530(2) 0.0341(12) Uani 1 1 d . . . . .
C42 C 0.1520(4) 0.7356(3) 0.8972(2) 0.0346(12) Uani 1 1 d . . . . .
C11 C 0.5501(4) 0.7978(3) 0.8911(2) 0.0350(12) Uani 1 1 d . . . . .
C19 C 0.2415(4) 0.5719(3) 0.6230(2) 0.0364(12) Uani 1 1 d . . . . .
H19 H 0.308785 0.590820 0.642775 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0452(5) 0.5138(3) 0.5687(2) 0.0417(13) Uani 1 1 d . . . . .
H22 H -0.021990 0.492357 0.551673 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5038(4) 0.6807(2) 0.6616(2) 0.0322(11) Uani 1 1 d . . . . .
C35 C 0.5083(4) 0.6457(3) 0.6105(2) 0.0365(12) Uani 1 1 d . . . . .
H35 H 0.503590 0.672544 0.576459 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2207(4) 0.9153(3) 0.8412(2) 0.0329(11) Uani 1 1 d . . . . .
C10 C 0.4429(4) 0.8087(3) 0.8517(2) 0.0344(12) Uani 1 1 d . . . . .
C28 C 0.5867(5) 0.8373(3) 0.5223(2) 0.0451(14) Uani 1 1 d . . . . .
H28 H 0.646090 0.830368 0.504976 0.054 Uiso 1 1 calc R U . . .
C29 C 0.5849(5) 0.8045(3) 0.5738(2) 0.0400(13) Uani 1 1 d . . . . .
H29 H 0.643981 0.775876 0.592295 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2395(5) 0.5079(3) 0.5944(2) 0.0380(12) Uani 1 1 d . . . . .
H20 H 0.304684 0.483890 0.593079 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7777(4) 0.8580(3) 0.8012(2) 0.0405(13) Uani 1 1 d . . . . .
H39 H 0.836261 0.875716 0.829594 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4962(4) 0.8136(2) 0.5986(2) 0.0337(12) Uani 1 1 d . . . . .
C31 C 0.5098(4) 0.6406(3) 0.7110(2) 0.0335(12) Uani 1 1 d . . . . .
H31 H 0.505656 0.663585 0.745651 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0115(4) 0.8781(3) 0.7138(2) 0.0339(12) Uani 1 1 d . . . . .
C40 C 0.7871(5) 0.7938(3) 0.7751(2) 0.0401(13) Uani 1 1 d . . . . .
H40 H 0.851883 0.767073 0.785617 0.048 Uiso 1 1 calc R U . . .
C2 C -0.0039(4) 0.8198(3) 0.6714(2) 0.0348(12) Uani 1 1 d . . . . .
C32 C 0.5217(4) 0.5675(3) 0.7099(2) 0.0408(13) Uani 1 1 d . . . . .
H32 H 0.526556 0.540576 0.743856 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2414(5) 0.9617(3) 0.8933(2) 0.0417(13) Uani 1 1 d . . . . .
H9A H 0.255798 1.010443 0.882544 0.063 Uiso 1 1 calc R U . . .
H9B H 0.304017 0.943622 0.921247 0.063 Uiso 1 1 calc R U . . .
H9C H 0.177968 0.961407 0.910116 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6206(4) 0.7489(3) 0.8763(2) 0.0389(12) Uani 1 1 d . . . . .
H16 H 0.597992 0.721628 0.842389 0.047 Uiso 1 1 calc R U . . .
C41 C 0.7021(5) 0.7686(3) 0.7338(2) 0.0386(13) Uani 1 1 d . . . . .
H41 H 0.709507 0.724554 0.715602 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5853(5) 0.8379(3) 0.9417(2) 0.0429(13) Uani 1 1 d . . . . .
C48 C 0.2343(4) 0.6087(3) 0.8530(2) 0.0351(12) Uani 1 1 d . . . . .
C21 C 0.1396(5) 0.4791(3) 0.5675(2) 0.0417(13) Uani 1 1 d . . . . .
H21 H 0.137097 0.434911 0.548134 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0473(4) 0.5801(3) 0.5947(2) 0.0349(12) Uani 1 1 d . . . . .
C54 C 0.0134(4) 0.6499(3) 0.8115(2) 0.0331(12) Uani 1 1 d . . . . .
C7 C 0.1185(4) 0.9227(3) 0.7974(2) 0.0361(12) Uani 1 1 d . . . . .
C6 C 0.0408(5) 0.9726(3) 0.8025(2) 0.0413(13) Uani 1 1 d . . . . .
H6 H 0.051915 1.003921 0.834389 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5267(4) 0.5338(3) 0.6593(2) 0.0402(13) Uani 1 1 d . . . . .
H33 H 0.535042 0.483582 0.658814 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6909(5) 0.8284(3) 0.9747(2) 0.0460(14) Uani 1 1 d . . . . .
H13 H 0.715006 0.855864 1.008340 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5970(4) 0.8706(3) 0.7448(2) 0.0398(13) Uani 1 1 d . . . . .
H37 H 0.531705 0.896934 0.734901 0.048 Uiso 1 1 calc R U . . .
C56 C -0.1348(4) 0.6192(3) 0.7335(2) 0.0404(13) Uani 1 1 d . . . . .
H56 H -0.166952 0.619111 0.693722 0.048 Uiso 1 1 calc R U . . .
C59 C -0.0438(4) 0.6202(3) 0.8499(2) 0.0404(13) Uani 1 1 d . . . . .
H59 H -0.013280 0.620955 0.889818 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5195(4) 0.5726(3) 0.6092(2) 0.0412(13) Uani 1 1 d . . . . .
H34 H 0.522193 0.549153 0.574492 0.049 Uiso 1 1 calc R U . . .
C55 C -0.0335(4) 0.6493(3) 0.7532(2) 0.0388(13) Uani 1 1 d . . . . .
H55 H 0.003844 0.669517 0.726884 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2493(5) 0.7432(3) 0.9368(2) 0.0438(14) Uani 1 1 d . . . . .
H47 H 0.310327 0.716357 0.932651 0.053 Uiso 1 1 calc R U . . .
C57 C -0.1888(5) 0.5893(3) 0.7719(3) 0.0446(14) Uani 1 1 d . . . . .
H57 H -0.257558 0.568050 0.758265 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0628(5) 0.7755(3) 0.9038(2) 0.0432(13) Uani 1 1 d . . . . .
H43 H -0.004048 0.770741 0.876916 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7592(5) 0.7799(3) 0.9588(2) 0.0484(15) Uani 1 1 d . . . . .
H14 H 0.830491 0.774177 0.981118 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4105(5) 0.8557(3) 0.5716(2) 0.0396(13) Uani 1 1 d . . . . .
H25 H 0.349688 0.861435 0.588013 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6822(5) 0.8969(3) 0.7858(2) 0.0438(14) Uani 1 1 d . . . . .
H38 H 0.675824 0.941444 0.803519 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0689(5) 0.9274(3) 0.7159(2) 0.0406(13) Uani 1 1 d . . . . .
H4A H -0.133786 0.927721 0.687090 0.049 Uiso 1 1 calc R U . . .
C49 C 0.2168(5) 0.5577(3) 0.8926(2) 0.0447(14) Uani 1 1 d . . . . .
H49 H 0.158868 0.563572 0.911194 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5008(5) 0.8804(3) 0.4962(2) 0.0508(16) Uani 1 1 d . . . . .
H27 H 0.502562 0.903861 0.461355 0.061 Uiso 1 1 calc R U . . .
C50 C 0.2837(5) 0.4989(3) 0.9048(2) 0.0477(15) Uani 1 1 d . . . . .
H50 H 0.271415 0.464409 0.931587 0.057 Uiso 1 1 calc R U . . .
C45 C 0.1680(6) 0.8285(3) 0.9882(3) 0.0546(17) Uani 1 1 d . . . . .
H45 H 0.173386 0.860173 1.019553 0.066 Uiso 1 1 calc R U . . .
C58 C -0.1433(5) 0.5901(3) 0.8297(3) 0.0457(14) Uani 1 1 d . . . . .
H58 H -0.181104 0.569751 0.855741 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7233(5) 0.7389(3) 0.9097(2) 0.0507(15) Uani 1 1 d . . . . .
H15 H 0.769441 0.704082 0.899213 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0713(5) 0.8217(3) 0.9491(3) 0.0512(15) Uani 1 1 d . . . . .
H44 H 0.010622 0.848877 0.953255 0.061 Uiso 1 1 calc R U . . .
C46 C 0.2578(5) 0.7897(3) 0.9826(2) 0.0502(15) Uani 1 1 d . . . . .
H46 H 0.324327 0.794855 1.009692 0.060 Uiso 1 1 calc R U . . .
C5 C -0.0535(5) 0.9759(3) 0.7601(2) 0.0411(13) Uani 1 1 d . . . . .
H5 H -0.106527 1.010978 0.761550 0.049 Uiso 1 1 calc R U . . .
C1 C -0.1120(5) 0.8063(3) 0.6328(2) 0.0487(14) Uani 1 1 d . . . . .
H1A H -0.103908 0.773942 0.602038 0.073 Uiso 1 1 calc R U . . .
H1B H -0.142990 0.851390 0.616324 0.073 Uiso 1 1 calc R U . . .
H1C H -0.159975 0.784740 0.654858 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4134(5) 0.8894(3) 0.5204(2) 0.0483(15) Uani 1 1 d . . . . .
H26 H 0.354946 0.918740 0.502144 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3679(6) 0.4905(3) 0.8781(2) 0.0550(17) Uani 1 1 d . . . . .
H51 H 0.413504 0.450033 0.886151 0.066 Uiso 1 1 calc R U . . .
C53 C 0.3191(6) 0.5991(3) 0.8269(3) 0.0605(18) Uani 1 1 d . . . . .
H53 H 0.331870 0.633105 0.799862 0.073 Uiso 1 1 calc R U . . .
C52 C 0.3862(6) 0.5406(4) 0.8397(3) 0.072(2) Uani 1 1 d . . . . .
H52 H 0.445221 0.535039 0.821851 0.086 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
Y1 O9 2.291(3) . ?
Y1 O1 2.325(3) . ?
Y1 O2 2.335(4) . ?
Y1 O8 2.319(3) . ?
Y1 O6 2.544(3) . ?
Y1 O5 2.493(3) . ?
Y1 N2 2.498(4) . ?
Y1 N3 2.506(4) . ?
Y1 N4 2.495(4) . ?
Y1 N6 2.919(4) . ?
P2 O8 1.490(4) . ?
P2 C36 1.786(5) . ?
P2 C30 1.796(5) . ?
P2 C24 1.799(5) . ?
P1 O9 1.483(3) . ?
P1 C42 1.785(5) . ?
P1 C48 1.790(5) . ?
P1 C54 1.784(5) . ?
O1 C17 1.270(6) . ?
O2 C10 1.271(6) . ?
O3 H3 0.8400 . ?
O3 C23 1.351(6) . ?
O6 N6 1.279(5) . ?
O7 N6 1.225(5) . ?
O5 N6 1.266(5) . ?
O4 H4 0.8400 . ?
O4 C12 1.354(7) . ?
N1 N2 1.379(5) . ?
N1 C17 1.334(6) . ?
N2 C2 1.289(6) . ?
N3 C3 1.342(6) . ?
N3 C7 1.352(6) . ?
N4 N5 1.378(6) . ?
N4 C8 1.289(6) . ?
N5 C10 1.349(6) . ?
C36 C41 1.394(7) . ?
C36 C37 1.387(7) . ?
C18 C17 1.477(7) . ?
C18 C19 1.399(7) . ?
C18 C23 1.410(7) . ?
C42 C47 1.388(8) . ?
C42 C43 1.398(7) . ?
C11 C10 1.488(7) . ?
C11 C16 1.384(7) . ?
C11 C12 1.415(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(7) . ?
C22 C23 1.393(7) . ?
C30 C35 1.403(7) . ?
C30 C31 1.392(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.383(7) . ?
C8 C9 1.498(7) . ?
C8 C7 1.482(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(7) . ?
C28 C27 1.391(8) . ?
C29 H29 0.9500 . ?
C29 C24 1.398(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(7) . ?
C39 C38 1.395(8) . ?
C24 C25 1.384(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(7) . ?
C3 C2 1.479(7) . ?
C3 C4 1.388(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(8) . ?
C2 C1 1.497(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(8) . ?
C41 H41 0.9500 . ?
C12 C13 1.408(8) . ?
C48 C49 1.402(7) . ?
C48 C53 1.374(8) . ?
C21 H21 0.9500 . ?
C54 C59 1.409(7) . ?
C54 C55 1.393(7) . ?
C7 C6 1.387(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.389(7) . ?
C56 C57 1.386(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.371(7) . ?
C34 H34 0.9500 . ?
C55 H55 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.388(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(7) . ?
C38 H38 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C5 1.380(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.375(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.376(9) . ?
C45 C46 1.386(9) . ?
C58 H58 0.9500 . ?
C15 H15 0.9500 . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C26 H26 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.372(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.384(8) . ?
C52 H52 0.9500 . ?

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
O9 Y1 O1 75.22(11) . . ?
O9 Y1 O2 83.73(12) . . ?
O9 Y1 O8 138.12(11) . . ?
O9 Y1 O6 143.00(12) . . ?
O9 Y1 O5 145.07(11) . . ?
O9 Y1 N2 75.24(13) . . ?
O9 Y1 N3 79.25(12) . . ?
O9 Y1 N4 79.06(12) . . ?
O9 Y1 N6 157.81(12) . . ?
O1 Y1 O2 97.56(12) . . ?
O1 Y1 O6 102.37(11) . . ?
O1 Y1 O5 139.54(11) . . ?
O1 Y1 N2 64.26(13) . . ?
O1 Y1 N3 125.35(13) . . ?
O1 Y1 N4 150.09(12) . . ?
O1 Y1 N6 120.02(12) . . ?
O2 Y1 O6 132.48(12) . . ?
O2 Y1 O5 87.03(12) . . ?
O2 Y1 N2 154.96(13) . . ?
O2 Y1 N3 126.66(12) . . ?
O2 Y1 N4 64.38(12) . . ?
O2 Y1 N6 108.17(13) . . ?
O8 Y1 O1 70.60(11) . . ?
O8 Y1 O2 77.63(12) . . ?
O8 Y1 O6 69.36(11) . . ?
O8 Y1 O5 71.26(11) . . ?
O8 Y1 N2 109.39(13) . . ?
O8 Y1 N3 141.13(12) . . ?
O8 Y1 N4 123.38(13) . . ?
O8 Y1 N6 63.93(11) . . ?
O6 Y1 N6 25.92(12) . . ?
O5 Y1 O6 50.81(12) . . ?
O5 Y1 N2 118.01(12) . . ?
O5 Y1 N3 79.58(12) . . ?
O5 Y1 N4 66.61(12) . . ?
O5 Y1 N6 25.53(12) . . ?
N2 Y1 O6 70.91(12) . . ?
N2 Y1 N3 62.83(13) . . ?
N2 Y1 N6 96.23(13) . . ?
N3 Y1 O6 72.38(12) . . ?
N3 Y1 N6 78.65(12) . . ?
N4 Y1 O6 107.35(12) . . ?
N4 Y1 N2 123.01(14) . . ?
N4 Y1 N3 62.89(14) . . ?
N4 Y1 N6 89.16(13) . . ?
O8 P2 C36 109.8(2) . . ?
O8 P2 C30 114.7(2) . . ?
O8 P2 C24 109.4(2) . . ?
C36 P2 C30 107.0(2) . . ?
C36 P2 C24 107.7(2) . . ?
C30 P2 C24 108.1(2) . . ?
O9 P1 C42 112.3(2) . . ?
O9 P1 C48 110.4(2) . . ?
O9 P1 C54 111.0(2) . . ?
C42 P1 C48 108.5(2) . . ?
C54 P1 C42 107.7(2) . . ?
C54 P1 C48 106.8(2) . . ?
P1 O9 Y1 164.6(2) . . ?
C17 O1 Y1 121.3(3) . . ?
C10 O2 Y1 120.9(3) . . ?
P2 O8 Y1 156.7(2) . . ?
C23 O3 H3 109.5 . . ?
N6 O6 Y1 93.7(3) . . ?
N6 O5 Y1 96.4(3) . . ?
C12 O4 H4 109.5 . . ?
C17 N1 N2 110.4(4) . . ?
N1 N2 Y1 118.3(3) . . ?
C2 N2 Y1 123.7(3) . . ?
C2 N2 N1 118.0(4) . . ?
C3 N3 Y1 120.6(3) . . ?
C3 N3 C7 118.4(4) . . ?
C7 N3 Y1 120.7(3) . . ?
N5 N4 Y1 118.1(3) . . ?
C8 N4 Y1 124.3(3) . . ?
C8 N4 N5 116.8(4) . . ?
C10 N5 N4 110.8(4) . . ?
O6 N6 Y1 60.4(2) . . ?
O7 N6 Y1 165.5(3) . . ?
O7 N6 O6 121.6(5) . . ?
O7 N6 O5 122.2(5) . . ?
O5 N6 Y1 58.1(2) . . ?
O5 N6 O6 116.3(4) . . ?
C41 C36 P2 124.0(4) . . ?
C37 C36 P2 117.7(4) . . ?
C37 C36 C41 118.3(5) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 C23 118.6(5) . . ?
C23 C18 C17 122.6(5) . . ?
O1 C17 N1 125.6(5) . . ?
O1 C17 C18 119.5(5) . . ?
N1 C17 C18 114.9(5) . . ?
C47 C42 P1 119.4(4) . . ?
C47 C42 C43 119.2(5) . . ?
C43 C42 P1 120.9(4) . . ?
C16 C11 C10 118.9(5) . . ?
C16 C11 C12 118.3(5) . . ?
C12 C11 C10 122.7(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C35 C30 P2 123.1(4) . . ?
C31 C30 P2 117.9(4) . . ?
C31 C30 C35 118.9(4) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
N4 C8 C9 125.4(5) . . ?
N4 C8 C7 114.7(4) . . ?
C7 C8 C9 119.9(4) . . ?
O2 C10 N5 124.9(5) . . ?
O2 C10 C11 121.0(5) . . ?
N5 C10 C11 114.1(4) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(5) . . ?
C27 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C24 120.0(5) . . ?
C24 C29 H29 120.0 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(5) . . ?
C21 C20 H20 120.7 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 119.9(5) . . ?
C38 C39 H39 120.0 . . ?
C29 C24 P2 122.5(4) . . ?
C25 C24 P2 117.6(4) . . ?
C25 C24 C29 119.8(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
N3 C3 C2 115.5(4) . . ?
N3 C3 C4 122.1(5) . . ?
C4 C3 C2 122.3(5) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
N2 C2 C3 115.2(5) . . ?
N2 C2 C1 123.7(5) . . ?
C3 C2 C1 120.8(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(5) . . ?
C15 C16 H16 119.2 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.4(5) . . ?
C40 C41 H41 119.3 . . ?
O4 C12 C11 122.8(5) . . ?
O4 C12 C13 117.7(5) . . ?
C13 C12 C11 119.6(5) . . ?
C49 C48 P1 121.7(4) . . ?
C53 C48 P1 119.6(4) . . ?
C53 C48 C49 118.6(5) . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O3 C23 C18 122.3(5) . . ?
O3 C23 C22 118.1(5) . . ?
C22 C23 C18 119.7(5) . . ?
C59 C54 P1 122.6(4) . . ?
C55 C54 P1 118.3(4) . . ?
C55 C54 C59 119.1(5) . . ?
N3 C7 C8 115.7(4) . . ?
N3 C7 C6 122.3(5) . . ?
C6 C7 C8 122.0(5) . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 119.9(5) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 C54 120.2(5) . . ?
C58 C59 H59 119.9 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.4(5) . . ?
C46 C47 H47 119.8 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(5) . . ?
C58 C57 H57 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(6) . . ?
C51 C50 H50 120.1 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(5) . . ?
C46 C45 H45 119.5 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.3(6) . . ?
C45 C46 H46 120.4 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(6) . . ?
C52 C51 H51 120.0 . . ?
C48 C53 H53 119.7 . . ?
C48 C53 C52 120.7(6) . . ?
C52 C53 H53 119.7 . . ?
C51 C52 C53 120.4(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?

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
Y1 O1 C17 N1 3.9(6) . . . . ?
Y1 O1 C17 C18 -176.8(3) . . . . ?
Y1 O2 C10 N5 7.7(6) . . . . ?
Y1 O2 C10 C11 -170.5(3) . . . . ?
Y1 O6 N6 O7 163.3(4) . . . . ?
Y1 O6 N6 O5 -16.5(4) . . . . ?
Y1 O5 N6 O6 16.9(4) . . . . ?
Y1 O5 N6 O7 -162.9(4) . . . . ?
Y1 N2 C2 C3 -6.9(6) . . . . ?
Y1 N2 C2 C1 178.9(4) . . . . ?
Y1 N3 C3 C2 15.6(5) . . . . ?
Y1 N3 C3 C4 -168.7(4) . . . . ?
Y1 N3 C7 C8 -10.8(5) . . . . ?
Y1 N3 C7 C6 169.7(4) . . . . ?
Y1 N4 N5 C10 -7.9(5) . . . . ?
Y1 N4 C8 C9 -170.9(4) . . . . ?
Y1 N4 C8 C7 9.8(6) . . . . ?
P2 C36 C41 C40 -177.8(4) . . . . ?
P2 C36 C37 C38 178.8(4) . . . . ?
P2 C30 C35 C34 179.5(4) . . . . ?
P2 C30 C31 C32 -179.1(4) . . . . ?
P2 C24 C25 C26 176.7(4) . . . . ?
P1 C42 C47 C46 172.5(4) . . . . ?
P1 C42 C43 C44 -172.2(4) . . . . ?
P1 C48 C49 C50 177.9(4) . . . . ?
P1 C48 C53 C52 -178.6(6) . . . . ?
P1 C54 C59 C58 -175.2(4) . . . . ?
P1 C54 C55 C56 175.9(4) . . . . ?
O9 P1 C42 C47 -84.5(4) . . . . ?
O9 P1 C42 C43 87.6(5) . . . . ?
O9 P1 C48 C49 -175.3(4) . . . . ?
O9 P1 C48 C53 3.0(6) . . . . ?
O9 P1 C54 C59 -167.7(4) . . . . ?
O9 P1 C54 C55 16.0(5) . . . . ?
O8 P2 C36 C41 146.2(4) . . . . ?
O8 P2 C36 C37 -32.1(4) . . . . ?
O8 P2 C30 C35 117.4(4) . . . . ?
O8 P2 C30 C31 -62.4(5) . . . . ?
O8 P2 C24 C29 175.7(4) . . . . ?
O8 P2 C24 C25 -1.8(5) . . . . ?
O4 C12 C13 C14 179.7(5) . . . . ?
N1 N2 C2 C3 170.3(4) . . . . ?
N1 N2 C2 C1 -3.8(7) . . . . ?
N2 N1 C17 O1 -4.4(7) . . . . ?
N2 N1 C17 C18 176.3(4) . . . . ?
N3 C3 C2 N2 -5.7(6) . . . . ?
N3 C3 C2 C1 168.6(5) . . . . ?
N3 C3 C4 C5 -2.2(8) . . . . ?
N3 C7 C6 C5 0.2(8) . . . . ?
N4 N5 C10 O2 0.6(7) . . . . ?
N4 N5 C10 C11 178.9(4) . . . . ?
N4 C8 C7 N3 1.0(6) . . . . ?
N4 C8 C7 C6 -179.6(5) . . . . ?
N5 N4 C8 C9 -1.8(7) . . . . ?
N5 N4 C8 C7 178.9(4) . . . . ?
C36 P2 O8 Y1 -69.7(6) . . . . ?
C36 P2 C30 C35 -120.6(5) . . . . ?
C36 P2 C30 C31 59.5(5) . . . . ?
C36 P2 C24 C29 56.4(5) . . . . ?
C36 P2 C24 C25 -121.1(4) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C18 C19 C20 C21 -2.7(7) . . . . ?
C17 N1 N2 Y1 2.9(5) . . . . ?
C17 N1 N2 C2 -174.5(4) . . . . ?
C17 C18 C19 C20 -177.8(4) . . . . ?
C17 C18 C23 O3 -0.1(7) . . . . ?
C17 C18 C23 C22 -178.7(5) . . . . ?
C42 P1 O9 Y1 38.1(9) . . . . ?
C42 P1 C48 C49 61.3(5) . . . . ?
C42 P1 C48 C53 -120.4(5) . . . . ?
C42 P1 C54 C59 -44.4(5) . . . . ?
C42 P1 C54 C55 139.3(4) . . . . ?
C42 C47 C46 C45 0.0(8) . . . . ?
C42 C43 C44 C45 -0.3(9) . . . . ?
C11 C16 C15 C14 -1.8(8) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C19 C18 C17 O1 -12.5(7) . . . . ?
C19 C18 C17 N1 166.9(4) . . . . ?
C19 C18 C23 O3 -178.9(4) . . . . ?
C19 C18 C23 C22 2.5(7) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C30 P2 O8 Y1 50.7(6) . . . . ?
C30 P2 C36 C41 21.2(5) . . . . ?
C30 P2 C36 C37 -157.1(4) . . . . ?
C30 P2 C24 C29 -58.8(5) . . . . ?
C30 P2 C24 C25 123.7(4) . . . . ?
C30 C35 C34 C33 -0.2(8) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C35 C30 C31 C32 1.1(8) . . . . ?
C8 N4 N5 C10 -177.7(4) . . . . ?
C8 C7 C6 C5 -179.2(5) . . . . ?
C10 C11 C16 C15 176.8(5) . . . . ?
C10 C11 C12 O4 3.9(8) . . . . ?
C10 C11 C12 C13 -175.3(5) . . . . ?
C28 C29 C24 P2 -177.6(4) . . . . ?
C28 C29 C24 C25 -0.2(8) . . . . ?
C28 C27 C26 C25 0.4(9) . . . . ?
C29 C28 C27 C26 -1.5(9) . . . . ?
C29 C24 C25 C26 -0.9(8) . . . . ?
C39 C40 C41 C36 -0.8(8) . . . . ?
C24 P2 O8 Y1 172.3(5) . . . . ?
C24 P2 C36 C41 -94.8(4) . . . . ?
C24 P2 C36 C37 86.9(4) . . . . ?
C24 P2 C30 C35 -4.9(5) . . . . ?
C24 P2 C30 C31 175.2(4) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C31 C30 C35 C34 -0.6(8) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C3 N3 C7 C8 175.2(4) . . . . ?
C3 N3 C7 C6 -4.3(7) . . . . ?
C3 C4 C5 C6 -2.1(8) . . . . ?
C40 C39 C38 C37 0.6(8) . . . . ?
C2 C3 C4 C5 173.2(5) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C9 C8 C7 N3 -178.4(4) . . . . ?
C9 C8 C7 C6 1.0(7) . . . . ?
C16 C11 C10 O2 0.3(7) . . . . ?
C16 C11 C10 N5 -178.0(4) . . . . ?
C16 C11 C12 O4 -179.4(5) . . . . ?
C16 C11 C12 C13 1.4(7) . . . . ?
C41 C36 C37 C38 0.4(8) . . . . ?
C12 C11 C10 O2 176.9(5) . . . . ?
C12 C11 C10 N5 -1.4(7) . . . . ?
C12 C11 C16 C15 0.0(8) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C48 P1 O9 Y1 -83.1(8) . . . . ?
C48 P1 C42 C47 37.8(5) . . . . ?
C48 P1 C42 C43 -150.1(4) . . . . ?
C48 P1 C54 C59 71.9(5) . . . . ?
C48 P1 C54 C55 -104.4(4) . . . . ?
C48 C49 C50 C51 0.2(9) . . . . ?
C48 C53 C52 C51 1.0(12) . . . . ?
C21 C22 C23 O3 176.9(5) . . . . ?
C21 C22 C23 C18 -4.5(8) . . . . ?
C23 C18 C17 O1 168.7(4) . . . . ?
C23 C18 C17 N1 -12.0(7) . . . . ?
C23 C18 C19 C20 1.1(7) . . . . ?
C23 C22 C21 C20 2.9(8) . . . . ?
C54 P1 O9 Y1 158.7(8) . . . . ?
C54 P1 C42 C47 153.0(4) . . . . ?
C54 P1 C42 C43 -34.9(5) . . . . ?
C54 P1 C48 C49 -54.4(5) . . . . ?
C54 P1 C48 C53 123.9(5) . . . . ?
C54 C59 C58 C57 -0.6(8) . . . . ?
C7 N3 C3 C2 -170.4(4) . . . . ?
C7 N3 C3 C4 5.3(7) . . . . ?
C7 C6 C5 C4 3.0(7) . . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C37 C36 C41 C40 0.5(7) . . . . ?
C56 C57 C58 C59 -0.4(8) . . . . ?
C59 C54 C55 C56 -0.5(7) . . . . ?
C55 C54 C59 C58 1.1(7) . . . . ?
C55 C56 C57 C58 1.0(8) . . . . ?
C47 C42 C43 C44 -0.1(8) . . . . ?
C57 C56 C55 C54 -0.5(7) . . . . ?
C43 C42 C47 C46 0.2(8) . . . . ?
C38 C39 C40 C41 0.3(8) . . . . ?
C4 C3 C2 N2 178.6(5) . . . . ?
C4 C3 C2 C1 -7.1(7) . . . . ?
C49 C48 C53 C52 -0.2(10) . . . . ?
C49 C50 C51 C52 0.5(10) . . . . ?
C27 C28 C29 C24 1.4(8) . . . . ?
C50 C51 C52 C53 -1.1(11) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C46 C45 C44 C43 0.5(9) . . . . ?
C53 C48 C49 C50 -0.4(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 268.9 110.5 ?
2 0.000 0.500 1.000 268.9 110.5 ?
3 0.266 0.167 0.892 7.2 1.0 ?
4 0.266 0.333 0.392 7.2 1.0 ?
5 0.734 0.667 0.608 7.2 1.1 ?
6 0.734 0.833 0.108 7.2 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'



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

data_mo_lts46_ml_0m
_database_code_depnum_ccdc_archive 'CCDC 2311697'
loop_
_audit_author_name
_audit_author_address
'Vaibhav Singh'
;IISER Tirupati
India
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H49 Dy N6 O9 P2'
_chemical_formula_sum            'C59 H49 Dy N6 O9 P2'
_chemical_formula_weight         1210.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.7507(4)
_cell_length_b                   18.8420(6)
_cell_length_c                   23.9856(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.0270(10)
_cell_angle_gamma                90
_cell_volume                     5614.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0708 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8794.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            104895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11967
_reflns_number_total             12889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+4.0870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C16(H16), C49(H49), C29(H29), C31(H31), C53(H53), C25(H25),
 C35(H35), C41(H41), C37(H37), C59(H59), C22(H22), C34(H34), C43(H43), C19(H19),
  C13(H13), C20(H20), C38(H38), C50(H50), C4(H4A), C33(H33), C39(H39), C28(H28),
  C21(H21), C6(H6), C14(H14), C58(H58), C40(H40), C26(H26), C27(H27), C44(H44),
 C57(H57), C32(H32), C5(H5), C56(H56), C15(H15), C52(H52), C51(H51), C47(H47),
 C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_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 0.26010(2) 0.80375(2) 0.73680(2) 0.01282(3) Uani 1 1 d . . . . .
P2 P 0.49103(3) 0.77623(2) 0.66611(2) 0.01290(8) Uani 1 1 d . . . . .
P1 P 0.14695(3) 0.68406(2) 0.83432(2) 0.01369(8) Uani 1 1 d . . . . .
O9 O 0.17835(9) 0.72589(6) 0.78773(5) 0.0170(2) Uani 1 1 d . . . . .
O8 O 0.39030(9) 0.80029(6) 0.68233(5) 0.0168(2) Uani 1 1 d . . . . .
O1 O 0.24270(10) 0.69822(6) 0.68458(5) 0.0176(2) Uani 1 1 d . . . . .
O6 O 0.22151(10) 0.89807(6) 0.65750(5) 0.0205(2) Uani 1 1 d . . . . .
O2 O 0.41630(9) 0.77485(6) 0.80585(5) 0.0179(2) Uani 1 1 d . . . . .
O5 O 0.33831(10) 0.92580(6) 0.73473(5) 0.0202(2) Uani 1 1 d . . . . .
O7 O 0.33456(11) 0.98467(7) 0.65618(6) 0.0264(3) Uani 1 1 d . . . . .
O3 O -0.04867(10) 0.61431(7) 0.59208(6) 0.0267(3) Uani 1 1 d . . . . .
H3 H -0.037171 0.655069 0.606341 0.040 Uiso 1 1 calc R U . . .
O4 O 0.52263(13) 0.88770(8) 0.96006(6) 0.0370(3) Uani 1 1 d . . . . .
H4 H 0.462266 0.888999 0.937083 0.056 Uiso 1 1 calc R U . . .
N5 N 0.38258(12) 0.85951(8) 0.86946(6) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.06367(11) 0.71861(8) 0.64168(6) 0.0172(3) Uani 1 1 d . . . . .
N4 N 0.28601(11) 0.86808(7) 0.83048(6) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.07811(11) 0.77985(7) 0.67395(6) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.29895(12) 0.93760(7) 0.68216(6) 0.0189(3) Uani 1 1 d . . . . .
C54 C 0.15252(14) 0.73633(9) 0.89729(7) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.10544(11) 0.87836(7) 0.75287(6) 0.0169(3) Uani 1 1 d . . . . .
C36 C 0.49777(13) 0.81402(8) 0.59818(7) 0.0153(3) Uani 1 1 d . . . . .
C48 C 0.01251(13) 0.65007(9) 0.81157(7) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.14584(14) 0.61004(9) 0.62315(7) 0.0162(3) Uani 1 1 d . . . . .
C24 C 0.50414(13) 0.68147(9) 0.66135(7) 0.0164(3) Uani 1 1 d . . . . .
C55 C 0.06361(16) 0.77656(10) 0.90304(8) 0.0262(4) Uani 1 1 d . . . . .
H55 H -0.002815 0.772155 0.875763 0.031 Uiso 1 1 calc R U . . .
C11 C 0.55084(14) 0.79917(9) 0.89129(7) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.62148(15) 0.74983(11) 0.87689(8) 0.0255(4) Uani 1 1 d . . . . .
H16 H 0.598634 0.721970 0.843333 0.031 Uiso 1 1 calc R U . . .
C17 C 0.15442(13) 0.67995(9) 0.65246(7) 0.0158(3) Uani 1 1 d . . . . .
C42 C 0.23388(14) 0.60852(9) 0.85316(7) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.44333(14) 0.81005(9) 0.85208(7) 0.0173(3) Uani 1 1 d . . . . .
C49 C -0.03462(14) 0.64951(9) 0.75334(7) 0.0195(3) Uani 1 1 d . . . . .
H49 H 0.002352 0.669658 0.726925 0.023 Uiso 1 1 calc R U . . .
C29 C 0.50790(14) 0.64689(9) 0.61016(7) 0.0190(3) Uani 1 1 d . . . . .
H29 H 0.503335 0.673580 0.576095 0.023 Uiso 1 1 calc R U . . .
C3 C 0.01158(14) 0.87889(9) 0.71357(8) 0.0192(3) Uani 1 1 d . . . . .
C30 C 0.60619(13) 0.80676(8) 0.71826(7) 0.0151(3) Uani 1 1 d . . . . .
C23 C 0.04642(14) 0.58090(10) 0.59475(7) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.58602(16) 0.83929(10) 0.94187(8) 0.0256(4) Uani 1 1 d . . . . .
C31 C 0.59726(14) 0.87177(9) 0.74446(8) 0.0216(3) Uani 1 1 d . . . . .
H31 H 0.532449 0.898320 0.734071 0.026 Uiso 1 1 calc R U . . .
C53 C -0.04289(15) 0.62107(10) 0.85041(8) 0.0238(4) Uani 1 1 d . . . . .
H53 H -0.011641 0.622141 0.890297 0.029 Uiso 1 1 calc R U . . .
C2 C -0.00458(14) 0.82055(10) 0.67141(7) 0.0195(3) Uani 1 1 d . . . . .
C25 C 0.50955(14) 0.64183(9) 0.71119(7) 0.0185(3) Uani 1 1 d . . . . .
H25 H 0.505308 0.664868 0.745841 0.022 Uiso 1 1 calc R U . . .
C35 C 0.70165(14) 0.76847(9) 0.73350(7) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.708497 0.724340 0.715502 0.024 Uiso 1 1 calc R U . . .
C7 C 0.11955(14) 0.92332(9) 0.79743(7) 0.0187(3) Uani 1 1 d . . . . .
C41 C 0.41281(15) 0.85697(9) 0.57112(8) 0.0213(3) Uani 1 1 d . . . . .
H41 H 0.352082 0.863073 0.587425 0.026 Uiso 1 1 calc R U . . .
C37 C 0.58650(15) 0.80464(9) 0.57374(8) 0.0214(4) Uani 1 1 d . . . . .
H37 H 0.645121 0.775807 0.592326 0.026 Uiso 1 1 calc R U . . .
C59 C 0.24936(16) 0.74353(10) 0.93713(8) 0.0261(4) Uani 1 1 d . . . . .
H59 H 0.310139 0.716401 0.933307 0.031 Uiso 1 1 calc R U . . .
C22 C 0.04430(15) 0.51480(10) 0.56853(8) 0.0242(4) Uani 1 1 d . . . . .
H22 H -0.022772 0.493792 0.551021 0.029 Uiso 1 1 calc R U . . .
C34 C 0.78699(15) 0.79466(10) 0.77500(8) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.852132 0.768435 0.785315 0.029 Uiso 1 1 calc R U . . .
C43 C 0.21650(16) 0.55837(10) 0.89298(8) 0.0253(4) Uani 1 1 d . . . . .
H43 H 0.159021 0.564510 0.911764 0.030 Uiso 1 1 calc R U . . .
C19 C 0.24037(14) 0.57270(9) 0.62282(7) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.307579 0.591732 0.642428 0.022 Uiso 1 1 calc R U . . .
C13 C 0.69016(17) 0.82976(12) 0.97499(9) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.714096 0.857100 1.008742 0.038 Uiso 1 1 calc R U . . .
C20 C 0.23799(15) 0.50845(9) 0.59445(8) 0.0220(4) Uani 1 1 d . . . . .
H20 H 0.303058 0.484556 0.593267 0.026 Uiso 1 1 calc R U . . .
C38 C 0.58879(18) 0.83756(10) 0.52223(8) 0.0289(4) Uani 1 1 d . . . . .
H38 H 0.648100 0.830354 0.504990 0.035 Uiso 1 1 calc R U . . .
C50 C -0.13583(15) 0.61949(9) 0.73377(8) 0.0241(4) Uani 1 1 d . . . . .
H50 H -0.168167 0.619292 0.694004 0.029 Uiso 1 1 calc R U . . .
C4 C -0.06907(15) 0.92835(10) 0.71579(9) 0.0250(4) Uani 1 1 d . . . . .
H4A H -0.133978 0.928993 0.687070 0.030 Uiso 1 1 calc R U . . .
C9 C 0.24258(16) 0.96283(10) 0.89318(8) 0.0249(4) Uani 1 1 d . . . . .
H9A H 0.306702 0.945756 0.920531 0.037 Uiso 1 1 calc R U . . .
H9B H 0.180579 0.961538 0.910993 0.037 Uiso 1 1 calc R U . . .
H9C H 0.254565 1.011670 0.882012 0.037 Uiso 1 1 calc R U . . .
C33 C 0.77721(15) 0.85888(10) 0.80131(8) 0.0240(4) Uani 1 1 d . . . . .
H33 H 0.835191 0.876358 0.830128 0.029 Uiso 1 1 calc R U . . .
C8 C 0.22101(14) 0.91619(9) 0.84116(7) 0.0187(3) Uani 1 1 d . . . . .
C39 C 0.5042(2) 0.88098(11) 0.49608(8) 0.0328(5) Uani 1 1 d . . . . .
H39 H 0.506389 0.904137 0.461179 0.039 Uiso 1 1 calc R U . . .
C28 C 0.51831(15) 0.57341(9) 0.60923(8) 0.0231(4) Uani 1 1 d . . . . .
H28 H 0.520280 0.549911 0.574442 0.028 Uiso 1 1 calc R U . . .
C21 C 0.13935(16) 0.47942(10) 0.56778(8) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.136943 0.434959 0.548865 0.029 Uiso 1 1 calc R U . . .
C6 C 0.04083(15) 0.97337(9) 0.80250(8) 0.0237(4) Uani 1 1 d . . . . .
H6 H 0.051785 1.004710 0.834319 0.028 Uiso 1 1 calc R U . . .
C14 C 0.75833(16) 0.78103(13) 0.95908(9) 0.0331(5) Uani 1 1 d . . . . .
H14 H 0.829208 0.775291 0.981741 0.040 Uiso 1 1 calc R U . . .
C1 C -0.11331(16) 0.80679(11) 0.63351(9) 0.0309(4) Uani 1 1 d . . . . .
H1A H -0.106100 0.773967 0.602897 0.046 Uiso 1 1 calc R U . . .
H1B H -0.144394 0.851605 0.616711 0.046 Uiso 1 1 calc R U . . .
H1C H -0.160516 0.785805 0.656133 0.046 Uiso 1 1 calc R U . . .
C58 C 0.2575(2) 0.79027(12) 0.98249(9) 0.0363(5) Uani 1 1 d . . . . .
H58 H 0.323768 0.795141 1.009815 0.044 Uiso 1 1 calc R U . . .
C40 C 0.41670(18) 0.89087(11) 0.52037(8) 0.0306(4) Uani 1 1 d . . . . .
H40 H 0.359238 0.920907 0.502251 0.037 Uiso 1 1 calc R U . . .
C26 C 0.52114(14) 0.56861(9) 0.70979(8) 0.0214(3) Uani 1 1 d . . . . .
H26 H 0.525911 0.541671 0.743750 0.026 Uiso 1 1 calc R U . . .
C27 C 0.52583(15) 0.53445(9) 0.65899(8) 0.0235(4) Uani 1 1 d . . . . .
H27 H 0.534181 0.484377 0.658401 0.028 Uiso 1 1 calc R U . . .
C44 C 0.28311(17) 0.49967(10) 0.90506(8) 0.0281(4) Uani 1 1 d . . . . .
H44 H 0.271222 0.465476 0.932080 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1689(2) 0.82989(12) 0.98796(9) 0.0364(5) Uani 1 1 d . . . . .
H57 H 0.174677 0.862030 1.019024 0.044 Uiso 1 1 calc R U . . .
C32 C 0.68278(15) 0.89775(10) 0.78563(8) 0.0253(4) Uani 1 1 d . . . . .
H32 H 0.676741 0.942303 0.803180 0.030 Uiso 1 1 calc R U . . .
C5 C -0.05267(15) 0.97628(10) 0.76050(9) 0.0267(4) Uani 1 1 d . . . . .
H5 H -0.105683 1.011111 0.762279 0.032 Uiso 1 1 calc R U . . .
C56 C 0.07270(19) 0.82300(11) 0.94876(10) 0.0346(5) Uani 1 1 d . . . . .
H56 H 0.012155 0.850132 0.952958 0.042 Uiso 1 1 calc R U . . .
C15 C 0.72440(16) 0.74030(13) 0.91029(9) 0.0321(4) Uani 1 1 d . . . . .
H15 H 0.771242 0.706119 0.899792 0.039 Uiso 1 1 calc R U . . .
C52 C -0.14342(16) 0.59080(11) 0.83050(9) 0.0297(4) Uani 1 1 d . . . . .
H52 H -0.180786 0.570671 0.856745 0.036 Uiso 1 1 calc R U . . .
C51 C -0.18956(15) 0.58984(10) 0.77235(9) 0.0275(4) Uani 1 1 d . . . . .
H51 H -0.258297 0.568768 0.758865 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3173(2) 0.59914(12) 0.82601(10) 0.0410(6) Uani 1 1 d . . . . .
H47 H 0.329400 0.632819 0.798656 0.049 Uiso 1 1 calc R U . . .
C45 C 0.3665(2) 0.49087(11) 0.87795(9) 0.0384(5) Uani 1 1 d . . . . .
H45 H 0.412153 0.450607 0.886323 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3837(2) 0.53999(15) 0.83893(12) 0.0550(8) Uani 1 1 d . . . . .
H46 H 0.441646 0.533636 0.820483 0.066 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 O9 2.3032(11) . ?
Dy1 O8 2.3334(11) . ?
Dy1 O1 2.3338(11) . ?
Dy1 O6 2.5684(12) . ?
Dy1 O2 2.3493(12) . ?
Dy1 O5 2.5115(12) . ?
Dy1 N4 2.5085(14) . ?
Dy1 N2 2.5066(14) . ?
Dy1 N6 2.9353(14) . ?
Dy1 N3 2.5212(14) . ?
P2 O8 1.4939(12) . ?
P2 C36 1.7978(17) . ?
P2 C24 1.7994(17) . ?
P2 C30 1.7955(17) . ?
P1 O9 1.4942(12) . ?
P1 C54 1.7910(17) . ?
P1 C48 1.7957(17) . ?
P1 C42 1.7978(17) . ?
O1 C17 1.260(2) . ?
O6 N6 1.2714(19) . ?
O2 C10 1.271(2) . ?
O5 N6 1.267(2) . ?
O7 N6 1.2284(19) . ?
O3 H3 0.8400 . ?
O3 C23 1.355(2) . ?
O4 H4 0.8400 . ?
O4 C12 1.354(2) . ?
N5 N4 1.377(2) . ?
N5 C10 1.337(2) . ?
N1 N2 1.378(2) . ?
N1 C17 1.342(2) . ?
N4 C8 1.292(2) . ?
N2 C2 1.294(2) . ?
C54 C55 1.396(2) . ?
C54 C59 1.387(3) . ?
N3 C3 1.346(2) . ?
N3 C7 1.344(2) . ?
C36 C41 1.390(2) . ?
C36 C37 1.398(2) . ?
C48 C49 1.391(2) . ?
C48 C53 1.401(2) . ?
C18 C17 1.485(2) . ?
C18 C23 1.408(2) . ?
C18 C19 1.397(2) . ?
C24 C29 1.400(2) . ?
C24 C25 1.398(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(3) . ?
C11 C16 1.391(3) . ?
C11 C10 1.491(2) . ?
C11 C12 1.414(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C42 C43 1.396(2) . ?
C42 C47 1.378(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.392(2) . ?
C3 C2 1.476(3) . ?
C3 C4 1.398(2) . ?
C30 C31 1.393(2) . ?
C30 C35 1.391(2) . ?
C23 C22 1.393(2) . ?
C12 C13 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(3) . ?
C2 C1 1.499(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(3) . ?
C7 C8 1.476(3) . ?
C7 C6 1.402(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.381(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.500(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(3) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.385(3) . ?
C40 H40 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.373(3) . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C56 H56 0.9500 . ?
C15 H15 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.386(3) . ?
C51 H51 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(3) . ?
C46 H46 0.9500 . ?

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
O9 Dy1 O8 138.02(4) . . ?
O9 Dy1 O1 75.07(4) . . ?
O9 Dy1 O6 143.07(4) . . ?
O9 Dy1 O2 83.78(4) . . ?
O9 Dy1 O5 145.38(4) . . ?
O9 Dy1 N4 79.43(4) . . ?
O9 Dy1 N2 74.70(4) . . ?
O9 Dy1 N6 157.84(4) . . ?
O9 Dy1 N3 79.10(4) . . ?
O8 Dy1 O1 70.69(4) . . ?
O8 Dy1 O6 69.29(4) . . ?
O8 Dy1 O2 77.95(4) . . ?
O8 Dy1 O5 71.26(4) . . ?
O8 Dy1 N4 123.26(4) . . ?
O8 Dy1 N2 109.71(4) . . ?
O8 Dy1 N6 63.96(4) . . ?
O8 Dy1 N3 141.34(4) . . ?
O1 Dy1 O6 102.29(4) . . ?
O1 Dy1 O2 98.27(4) . . ?
O1 Dy1 O5 139.43(4) . . ?
O1 Dy1 N4 150.44(4) . . ?
O1 Dy1 N2 63.96(4) . . ?
O1 Dy1 N6 119.84(4) . . ?
O1 Dy1 N3 125.04(4) . . ?
O6 Dy1 N6 25.61(4) . . ?
O2 Dy1 O6 132.30(4) . . ?
O2 Dy1 O5 87.07(4) . . ?
O2 Dy1 N4 63.96(4) . . ?
O2 Dy1 N2 154.84(4) . . ?
O2 Dy1 N6 108.20(4) . . ?
O2 Dy1 N3 126.12(4) . . ?
O5 Dy1 O6 50.39(4) . . ?
O5 Dy1 N6 25.41(4) . . ?
O5 Dy1 N3 79.64(4) . . ?
N4 Dy1 O6 107.08(4) . . ?
N4 Dy1 O5 66.58(4) . . ?
N4 Dy1 N6 89.05(4) . . ?
N4 Dy1 N3 62.82(5) . . ?
N2 Dy1 O6 71.46(4) . . ?
N2 Dy1 O5 118.07(4) . . ?
N2 Dy1 N4 122.87(5) . . ?
N2 Dy1 N6 96.45(4) . . ?
N2 Dy1 N3 62.75(5) . . ?
N3 Dy1 O6 72.63(4) . . ?
N3 Dy1 N6 78.80(4) . . ?
O8 P2 C36 109.59(7) . . ?
O8 P2 C24 114.54(7) . . ?
O8 P2 C30 109.72(7) . . ?
C36 P2 C24 108.14(8) . . ?
C30 P2 C36 107.81(8) . . ?
C30 P2 C24 106.80(8) . . ?
O9 P1 C54 111.98(7) . . ?
O9 P1 C48 111.05(7) . . ?
O9 P1 C42 110.59(8) . . ?
C54 P1 C48 107.82(8) . . ?
C54 P1 C42 108.57(8) . . ?
C48 P1 C42 106.63(8) . . ?
P1 O9 Dy1 164.22(8) . . ?
P2 O8 Dy1 156.37(7) . . ?
C17 O1 Dy1 121.64(11) . . ?
N6 O6 Dy1 93.54(9) . . ?
C10 O2 Dy1 120.94(11) . . ?
N6 O5 Dy1 96.34(9) . . ?
C23 O3 H3 109.5 . . ?
C12 O4 H4 109.5 . . ?
C10 N5 N4 111.24(14) . . ?
C17 N1 N2 110.24(14) . . ?
N5 N4 Dy1 117.93(10) . . ?
C8 N4 Dy1 123.76(12) . . ?
C8 N4 N5 117.57(15) . . ?
N1 N2 Dy1 118.46(10) . . ?
C2 N2 Dy1 123.77(12) . . ?
C2 N2 N1 117.73(15) . . ?
O6 N6 Dy1 60.85(8) . . ?
O5 N6 Dy1 58.25(8) . . ?
O5 N6 O6 116.88(13) . . ?
O7 N6 Dy1 164.98(11) . . ?
O7 N6 O6 121.60(15) . . ?
O7 N6 O5 121.52(15) . . ?
C55 C54 P1 120.21(14) . . ?
C59 C54 P1 119.65(13) . . ?
C59 C54 C55 119.69(16) . . ?
C3 N3 Dy1 119.97(11) . . ?
C7 N3 Dy1 120.27(11) . . ?
C7 N3 C3 119.40(15) . . ?
C41 C36 P2 117.54(13) . . ?
C41 C36 C37 119.78(16) . . ?
C37 C36 P2 122.59(13) . . ?
C49 C48 P1 118.35(13) . . ?
C49 C48 C53 119.76(16) . . ?
C53 C48 P1 121.80(14) . . ?
C23 C18 C17 122.47(15) . . ?
C19 C18 C17 118.53(15) . . ?
C19 C18 C23 118.99(15) . . ?
C29 C24 P2 122.64(13) . . ?
C25 C24 P2 117.59(13) . . ?
C25 C24 C29 119.76(15) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.71(19) . . ?
C56 C55 H55 120.1 . . ?
C16 C11 C10 119.33(16) . . ?
C16 C11 C12 118.19(17) . . ?
C12 C11 C10 122.44(16) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.64(19) . . ?
C15 C16 H16 119.2 . . ?
O1 C17 N1 125.59(15) . . ?
O1 C17 C18 119.47(15) . . ?
N1 C17 C18 114.95(15) . . ?
C43 C42 P1 121.58(14) . . ?
C47 C42 P1 118.73(14) . . ?
C47 C42 C43 119.65(17) . . ?
O2 C10 N5 124.98(16) . . ?
O2 C10 C11 120.55(15) . . ?
N5 C10 C11 114.45(15) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.03(16) . . ?
C50 C49 H49 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 119.95(16) . . ?
C28 C29 H29 120.0 . . ?
N3 C3 C2 116.04(15) . . ?
N3 C3 C4 121.59(17) . . ?
C4 C3 C2 122.16(17) . . ?
C31 C30 P2 117.31(13) . . ?
C35 C30 P2 123.14(13) . . ?
C35 C30 C31 119.55(16) . . ?
O3 C23 C18 122.69(16) . . ?
O3 C23 C22 117.91(16) . . ?
C22 C23 C18 119.39(17) . . ?
O4 C12 C11 122.65(17) . . ?
O4 C12 C13 117.59(18) . . ?
C13 C12 C11 119.76(19) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.07(17) . . ?
C32 C31 H31 120.0 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.82(18) . . ?
C52 C53 H53 120.1 . . ?
N2 C2 C3 115.00(16) . . ?
N2 C2 C1 123.94(17) . . ?
C3 C2 C1 120.75(16) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.68(16) . . ?
C26 C25 H25 120.2 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.12(16) . . ?
C34 C35 H35 119.9 . . ?
N3 C7 C8 116.51(15) . . ?
N3 C7 C6 121.52(17) . . ?
C6 C7 C8 121.96(16) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.02(17) . . ?
C40 C41 H41 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.87(18) . . ?
C38 C37 H37 120.1 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.04(19) . . ?
C58 C59 H59 120.0 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.50(17) . . ?
C21 C22 H22 119.7 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.06(17) . . ?
C33 C34 H34 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.95(18) . . ?
C44 C43 H43 120.0 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.28(16) . . ?
C20 C19 H19 119.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.46(19) . . ?
C14 C13 H13 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.19(17) . . ?
C21 C20 H20 120.4 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.75(18) . . ?
C39 C38 H38 120.1 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.95(18) . . ?
C51 C50 H50 120.0 . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 C3 118.78(18) . . ?
C5 C4 H4A 120.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.02(17) . . ?
C32 C33 H33 120.0 . . ?
N4 C8 C7 114.92(15) . . ?
N4 C8 C9 124.77(17) . . ?
C7 C8 C9 120.30(15) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.55(18) . . ?
C40 C39 H39 119.7 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.10(17) . . ?
C27 C28 H28 119.9 . . ?
C22 C21 C20 120.55(17) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.79(17) . . ?
C5 C6 H6 120.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.51(19) . . ?
C15 C14 H14 119.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H58 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.00(19) . . ?
C39 C40 H40 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.43(17) . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.06(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.02(19) . . ?
C45 C44 H44 120.0 . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.40(19) . . ?
C56 C57 H57 119.8 . . ?
C31 C32 C33 120.17(17) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.76(17) . . ?
C6 C5 H5 120.1 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C53 C52 H52 119.9 . . ?
C53 C52 C51 120.14(18) . . ?
C51 C52 H52 119.9 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.30(17) . . ?
C52 C51 H51 119.9 . . ?
C42 C47 H47 120.2 . . ?
C42 C47 C46 119.6(2) . . ?
C46 C47 H47 120.2 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.15(19) . . ?
C46 C45 H45 119.9 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.7(2) . . ?
C45 C46 H46 119.7 . . ?

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
Dy1 O1 C17 N1 3.9(2) . . . . ?
Dy1 O1 C17 C18 -175.99(10) . . . . ?
Dy1 O6 N6 O5 -16.65(13) . . . . ?
Dy1 O6 N6 O7 162.80(13) . . . . ?
Dy1 O2 C10 N5 8.4(2) . . . . ?
Dy1 O2 C10 C11 -170.12(11) . . . . ?
Dy1 O5 N6 O6 17.12(14) . . . . ?
Dy1 O5 N6 O7 -162.34(13) . . . . ?
Dy1 N4 C8 C7 9.4(2) . . . . ?
Dy1 N4 C8 C9 -170.56(13) . . . . ?
Dy1 N2 C2 C3 -6.9(2) . . . . ?
Dy1 N2 C2 C1 179.44(14) . . . . ?
Dy1 N3 C3 C2 16.59(19) . . . . ?
Dy1 N3 C3 C4 -168.65(13) . . . . ?
Dy1 N3 C7 C8 -11.46(19) . . . . ?
Dy1 N3 C7 C6 169.75(12) . . . . ?
P2 C36 C41 C40 176.18(14) . . . . ?
P2 C36 C37 C38 -177.39(14) . . . . ?
P2 C24 C29 C28 179.89(14) . . . . ?
P2 C24 C25 C26 -179.14(13) . . . . ?
P2 C30 C31 C32 179.10(14) . . . . ?
P2 C30 C35 C34 -178.80(14) . . . . ?
P1 C54 C55 C56 -172.68(16) . . . . ?
P1 C54 C59 C58 172.51(16) . . . . ?
P1 C48 C49 C50 175.90(13) . . . . ?
P1 C48 C53 C52 -175.32(15) . . . . ?
P1 C42 C43 C44 177.94(14) . . . . ?
P1 C42 C47 C46 -178.3(2) . . . . ?
O9 P1 C54 C55 87.10(16) . . . . ?
O9 P1 C54 C59 -85.13(16) . . . . ?
O9 P1 C48 C49 15.92(16) . . . . ?
O9 P1 C48 C53 -167.48(14) . . . . ?
O9 P1 C42 C43 -175.58(14) . . . . ?
O9 P1 C42 C47 2.2(2) . . . . ?
O8 P2 C36 C41 -0.94(15) . . . . ?
O8 P2 C36 C37 175.76(13) . . . . ?
O8 P2 C24 C29 116.92(14) . . . . ?
O8 P2 C24 C25 -62.41(15) . . . . ?
O8 P2 C30 C31 -32.98(15) . . . . ?
O8 P2 C30 C35 146.49(14) . . . . ?
O3 C23 C22 C21 177.28(16) . . . . ?
O4 C12 C13 C14 179.53(19) . . . . ?
N5 N4 C8 C7 179.28(13) . . . . ?
N5 N4 C8 C9 -0.7(2) . . . . ?
N1 N2 C2 C3 170.68(14) . . . . ?
N1 N2 C2 C1 -3.0(2) . . . . ?
N4 N5 C10 O2 -0.3(2) . . . . ?
N4 N5 C10 C11 178.29(13) . . . . ?
N2 N1 C17 O1 -4.1(2) . . . . ?
N2 N1 C17 C18 175.74(13) . . . . ?
C54 P1 O9 Dy1 37.6(3) . . . . ?
C54 P1 C48 C49 138.95(13) . . . . ?
C54 P1 C48 C53 -44.46(16) . . . . ?
C54 P1 C42 C43 61.19(17) . . . . ?
C54 P1 C42 C47 -120.98(18) . . . . ?
C54 C55 C56 C57 0.6(3) . . . . ?
C54 C59 C58 C57 -0.1(3) . . . . ?
N3 C3 C2 N2 -6.5(2) . . . . ?
N3 C3 C2 C1 167.39(16) . . . . ?
N3 C3 C4 C5 -2.0(3) . . . . ?
N3 C7 C8 N4 1.6(2) . . . . ?
N3 C7 C8 C9 -178.44(15) . . . . ?
N3 C7 C6 C5 -0.2(3) . . . . ?
C36 P2 O8 Dy1 172.76(17) . . . . ?
C36 P2 C24 C29 -5.59(17) . . . . ?
C36 P2 C24 C25 175.07(13) . . . . ?
C36 P2 C30 C31 86.32(14) . . . . ?
C36 P2 C30 C35 -94.21(15) . . . . ?
C36 C41 C40 C39 1.2(3) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C48 P1 O9 Dy1 158.1(3) . . . . ?
C48 P1 C54 C55 -35.35(17) . . . . ?
C48 P1 C54 C59 152.42(14) . . . . ?
C48 P1 C42 C43 -54.74(17) . . . . ?
C48 P1 C42 C47 123.09(18) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C48 C53 C52 C51 -0.6(3) . . . . ?
C18 C23 C22 C21 -3.2(3) . . . . ?
C18 C19 C20 C21 -2.6(3) . . . . ?
C24 P2 O8 Dy1 51.0(2) . . . . ?
C24 P2 C36 C41 124.55(13) . . . . ?
C24 P2 C36 C37 -58.76(16) . . . . ?
C24 P2 C30 C31 -157.67(13) . . . . ?
C24 P2 C30 C35 21.80(16) . . . . ?
C24 C29 C28 C27 -0.5(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C55 C54 C59 C58 0.2(3) . . . . ?
C11 C16 C15 C14 -0.3(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C16 C11 C10 O2 -0.2(2) . . . . ?
C16 C11 C10 N5 -178.87(16) . . . . ?
C16 C11 C12 O4 -178.82(17) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C17 N1 N2 Dy1 2.45(16) . . . . ?
C17 N1 N2 C2 -175.23(15) . . . . ?
C17 C18 C23 O3 -0.1(2) . . . . ?
C17 C18 C23 C22 -179.52(15) . . . . ?
C17 C18 C19 C20 -177.64(15) . . . . ?
C42 P1 O9 Dy1 -83.7(3) . . . . ?
C42 P1 C54 C55 -150.51(15) . . . . ?
C42 P1 C54 C59 37.26(17) . . . . ?
C42 P1 C48 C49 -104.62(14) . . . . ?
C42 P1 C48 C53 71.97(16) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C42 C47 C46 C45 0.5(5) . . . . ?
C10 N5 N4 Dy1 -7.18(17) . . . . ?
C10 N5 N4 C8 -177.68(14) . . . . ?
C10 C11 C16 C15 176.60(17) . . . . ?
C10 C11 C12 O4 3.7(3) . . . . ?
C10 C11 C12 C13 -176.00(17) . . . . ?
C49 C48 C53 C52 1.2(3) . . . . ?
C49 C50 C51 C52 0.9(3) . . . . ?
C29 C24 C25 C26 1.5(3) . . . . ?
C29 C28 C27 C26 1.1(3) . . . . ?
C3 N3 C7 C8 175.50(14) . . . . ?
C3 N3 C7 C6 -3.3(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C30 P2 O8 Dy1 -69.04(19) . . . . ?
C30 P2 C36 C41 -120.32(14) . . . . ?
C30 P2 C36 C37 56.37(16) . . . . ?
C30 P2 C24 C29 -121.38(15) . . . . ?
C30 P2 C24 C25 59.28(15) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C30 C35 C34 C33 0.1(3) . . . . ?
C23 C18 C17 O1 168.88(15) . . . . ?
C23 C18 C17 N1 -11.0(2) . . . . ?
C23 C18 C19 C20 1.0(2) . . . . ?
C23 C22 C21 C20 1.7(3) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C12 C11 C10 O2 177.21(16) . . . . ?
C12 C11 C10 N5 -1.5(2) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C31 C30 C35 C34 0.7(3) . . . . ?
C53 C48 C49 C50 -0.8(3) . . . . ?
C53 C52 C51 C50 -0.4(3) . . . . ?
C2 C3 C4 C5 172.47(17) . . . . ?
C25 C24 C29 C28 -0.8(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C35 C30 C31 C32 -0.4(3) . . . . ?
C35 C34 C33 C32 -1.0(3) . . . . ?
C7 N3 C3 C2 -170.35(14) . . . . ?
C7 N3 C3 C4 4.4(2) . . . . ?
C7 C6 C5 C4 2.7(3) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C37 C38 C39 C40 -1.1(3) . . . . ?
C59 C54 C55 C56 -0.5(3) . . . . ?
C59 C58 C57 C56 0.2(3) . . . . ?
C34 C33 C32 C31 1.3(3) . . . . ?
C43 C42 C47 C46 -0.5(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C19 C18 C17 O1 -12.5(2) . . . . ?
C19 C18 C17 N1 167.62(14) . . . . ?
C19 C18 C23 O3 -178.66(15) . . . . ?
C19 C18 C23 C22 1.9(2) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C4 C3 C2 N2 178.75(16) . . . . ?
C4 C3 C2 C1 -7.3(3) . . . . ?
C8 C7 C6 C5 -178.96(16) . . . . ?
C6 C7 C8 N4 -179.61(15) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C58 C57 C56 C55 -0.4(3) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C47 C42 C43 C44 0.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 297.4 109.9 ?
2 0.000 0.500 0.000 297.4 109.9 ?
3 0.259 0.157 0.888 18.2 1.6 ?
4 0.259 0.343 0.388 18.2 1.6 ?
5 0.741 0.657 0.612 18.2 1.6 ?
6 0.741 0.843 0.112 18.2 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
