# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_1_pl
_database_code_depnum_ccdc_archive 'CCDC 2165423'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Zhu'
;CIAC
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Dy-B-Cy3PO
_chemical_formula_moiety         'C72 H90 B3 Dy O14 P2'
_chemical_formula_sum            'C72 H90 B3 Dy O14 P2'
_chemical_formula_weight         1436.30
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5723(13)
_cell_length_b                   24.4828(17)
_cell_length_c                   24.8294(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13721.5(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            197972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.461
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8896
_reflns_number_total             12655
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.037
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.138
_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)+(0.0947P)²+138.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C58 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C18(H18), C23(H23), C34(H34), C55(H55)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C19(H19A,H19B), C21(H21A,H21B), C27(H27A,
 H27B), C29(H29A,H29B), C30(H30A,H30B), C35(H35A,H35B), C40(H40A,H40B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B),
  C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C15(H15), C16(H16), C20(H20), C25(H25), C26(H26),
 C28(H28), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C41(H41),
  C46(H46), C49(H49), C51(H51), C54(H54), C59(H59), C61(H61), C64(H64), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.66742(2) 0.66911(2) 0.67642(2) 0.03240(16) Uani 1 1 d . . . . .
P1 P 0.74740(11) 0.76365(10) 0.58449(10) 0.0380(5) Uani 1 1 d . . . . .
P2 P 0.57588(11) 0.57361(9) 0.75756(10) 0.0377(5) Uani 1 1 d . . . . .
O3 O 0.7578(3) 0.6323(2) 0.7076(2) 0.0386(14) Uani 1 1 d . . . . .
O6 O 0.5772(3) 0.7004(2) 0.6401(2) 0.0382(14) Uani 1 1 d . . . . .
O5 O 0.6172(3) 0.6282(2) 0.6035(2) 0.0378(14) Uani 1 1 d . . . . .
O2 O 0.6154(3) 0.6134(3) 0.7286(3) 0.0406(15) Uani 1 1 d . . . . .
O8 O 0.7103(3) 0.7139(2) 0.7512(2) 0.0403(15) Uani 1 1 d . . . . .
O13 O 0.5082(3) 0.6338(3) 0.6015(2) 0.0424(15) Uani 1 1 d . . . . .
O9 O 0.6880(3) 0.8114(3) 0.7664(3) 0.0454(16) Uani 1 1 d . . . . .
O12 O 0.8242(3) 0.5937(3) 0.6378(3) 0.0456(16) Uani 1 1 d . . . . .
O10 O 0.6412(3) 0.7458(3) 0.8201(3) 0.0444(15) Uani 1 1 d . . . . .
O4 O 0.7159(3) 0.5934(2) 0.6374(2) 0.0377(14) Uani 1 1 d . . . . .
O1 O 0.7120(3) 0.7276(3) 0.6217(3) 0.0468(16) Uani 1 1 d . . . . .
O7 O 0.6241(3) 0.7440(2) 0.7221(3) 0.0418(15) Uani 1 1 d . . . . .
O14 O 0.5627(3) 0.6884(3) 0.5420(3) 0.0432(15) Uani 1 1 d . . . . .
O11 O 0.7765(3) 0.5329(3) 0.6954(3) 0.0496(17) Uani 1 1 d . . . . .
C1 C 0.7855(4) 0.6489(4) 0.7534(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.7234(5) 0.5232(4) 0.5678(4) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.760279 0.509798 0.580643 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5460(4) 0.7441(3) 0.6611(4) 0.0330(18) Uani 1 1 d . . . . .
C4 C 0.8348(4) 0.6248(4) 0.7763(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.852899 0.593780 0.760222 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6402(4) 0.5856(4) 0.5743(4) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.7585(4) 0.6939(4) 0.7780(4) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.6950(4) 0.5663(4) 0.5932(4) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.5724(4) 0.7678(3) 0.7068(4) 0.0338(19) Uani 1 1 d . . . . .
C9 C 0.7917(4) 0.8121(4) 0.6230(4) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.823433 0.826261 0.598598 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5256(4) 0.6096(4) 0.8025(4) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.497476 0.582523 0.818384 0.049 Uiso 1 1 calc R . . . .
C11 C 0.8315(4) 0.8680(5) 0.7223(4) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.860036 0.892373 0.740795 0.063 Uiso 1 1 calc R . . . .
H11B H 0.800990 0.856989 0.748758 0.063 Uiso 1 1 calc R . . . .
C12 C 0.6133(4) 0.5609(4) 0.5306(4) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.575613 0.573034 0.518389 0.051 Uiso 1 1 calc R . . . .
C13 C 0.4805(4) 0.6371(4) 0.5528(4) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.4899(4) 0.6507(4) 0.7690(4) 0.045(2) Uani 1 1 d . . . . .
H14A H 0.517576 0.675450 0.749925 0.054 Uiso 1 1 calc R . . . .
H14B H 0.466627 0.630766 0.741512 0.054 Uiso 1 1 calc R . . . .
C15 C 0.5464(4) 0.8119(4) 0.7317(4) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.564435 0.828361 0.762257 0.050 Uiso 1 1 calc R . . . .
C16 C 0.7823(4) 0.7155(5) 0.8247(4) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.765064 0.746781 0.841026 0.061 Uiso 1 1 calc R . . . .
C17 C 0.5130(4) 0.6702(4) 0.5168(4) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.6229(4) 0.5259(4) 0.7943(4) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.637801 0.498873 0.767333 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8225(5) 0.7809(4) 0.6693(4) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.791964 0.765346 0.693509 0.055 Uiso 1 1 calc R . . . .
H19B H 0.845673 0.750230 0.654142 0.055 Uiso 1 1 calc R . . . .
C20 C 0.4933(4) 0.7639(4) 0.6414(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.475303 0.747724 0.610674 0.057 Uiso 1 1 calc R . . . .
C21 C 0.8637(5) 0.8177(4) 0.7020(5) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.879567 0.797017 0.733074 0.064 Uiso 1 1 calc R . . . .
H21B H 0.897523 0.829071 0.679260 0.064 Uiso 1 1 calc R . . . .
C22 C 0.6776(4) 0.8312(4) 0.8172(4) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.5308(4) 0.5377(4) 0.7080(4) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.514603 0.566538 0.683544 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6505(4) 0.7923(4) 0.8492(4) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.4274(4) 0.6137(4) 0.5373(4) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.404149 0.592986 0.561802 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8572(5) 0.6473(6) 0.8233(4) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.891546 0.631596 0.839156 0.070 Uiso 1 1 calc R . . . .
C27 C 0.5584(4) 0.6384(4) 0.8486(4) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.577431 0.610761 0.871969 0.055 Uiso 1 1 calc R . . . .
H27B H 0.589803 0.662119 0.833566 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4665(5) 0.8087(5) 0.6675(4) 0.053(3) Uani 1 1 d . . . . .
H28 H 0.429960 0.822772 0.654658 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5154(5) 0.6730(4) 0.8821(5) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.486637 0.648738 0.900418 0.066 Uiso 1 1 calc R . . . .
H29B H 0.537784 0.693019 0.910156 0.066 Uiso 1 1 calc R . . . .
C30 C 0.4772(5) 0.5068(5) 0.7297(5) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.452791 0.531607 0.752062 0.067 Uiso 1 1 calc R . . . .
H30B H 0.490730 0.476280 0.752845 0.067 Uiso 1 1 calc R . . . .
C31 C 0.6959(5) 0.4999(4) 0.5229(4) 0.056(3) Uani 1 1 d . . . . .
H31 H 0.715177 0.470872 0.504500 0.067 Uiso 1 1 calc R . . . .
C32 C 0.4095(5) 0.6217(5) 0.4848(5) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.373574 0.605540 0.472762 0.067 Uiso 1 1 calc R . . . .
C33 C 0.4424(5) 0.6525(5) 0.4493(4) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.428935 0.656763 0.413316 0.065 Uiso 1 1 calc R . . . .
C34 C 0.6974(5) 0.7973(4) 0.5390(4) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.683106 0.768083 0.514069 0.059 Uiso 1 1 calc R . . . .
C35 C 0.4481(5) 0.6845(4) 0.8038(5) 0.053(3) Uani 1 1 d . . . . .
H35A H 0.427483 0.711867 0.781145 0.063 Uiso 1 1 calc R . . . .
H35B H 0.417850 0.660432 0.820176 0.063 Uiso 1 1 calc R . . . .
C36 C 0.6424(5) 0.5177(4) 0.5046(4) 0.054(3) Uani 1 1 d . . . . .
H36 H 0.624675 0.500717 0.474139 0.065 Uiso 1 1 calc R . . . .
C37 C 0.8316(5) 0.6910(6) 0.8474(5) 0.060(3) Uani 1 1 d . . . . .
H37 H 0.847489 0.704886 0.880095 0.073 Uiso 1 1 calc R . . . .
C38 C 0.6364(5) 0.8015(5) 0.9015(4) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.618186 0.774177 0.923002 0.068 Uiso 1 1 calc R . . . .
C39 C 0.8560(5) 0.5456(5) 0.6403(5) 0.055(3) Uani 1 1 d . . . . .
C40 C 0.8022(5) 0.8989(4) 0.6763(5) 0.062(3) Uani 1 1 d . . . . .
H40A H 0.832975 0.912345 0.651082 0.075 Uiso 1 1 calc R . . . .
H40B H 0.780719 0.930981 0.690734 0.075 Uiso 1 1 calc R . . . .
C41 C 0.4934(5) 0.8320(4) 0.7116(4) 0.047(2) Uani 1 1 d . . . . .
H41 H 0.475231 0.862459 0.728650 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5682(5) 0.5000(4) 0.6722(4) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.602597 0.520433 0.657891 0.058 Uiso 1 1 calc R . . . .
H42B H 0.583223 0.469034 0.693828 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6771(4) 0.5541(5) 0.8172(5) 0.053(3) Uani 1 1 d . . . . .
H43A H 0.664484 0.582693 0.843037 0.064 Uiso 1 1 calc R . . . .
H43B H 0.699250 0.572121 0.787739 0.064 Uiso 1 1 calc R . . . .
C44 C 0.5895(5) 0.4931(5) 0.8370(5) 0.062(3) Uani 1 1 d . . . . .
H44A H 0.571852 0.518469 0.863579 0.074 Uiso 1 1 calc R . . . .
H44B H 0.556970 0.472549 0.819645 0.074 Uiso 1 1 calc R . . . .
C45 C 0.6417(5) 0.8190(5) 0.5670(5) 0.064(3) Uani 1 1 d . . . . .
H45A H 0.622880 0.788904 0.587443 0.077 Uiso 1 1 calc R . . . .
H45B H 0.653150 0.847768 0.593007 0.077 Uiso 1 1 calc R . . . .
C46 C 0.4951(5) 0.6776(4) 0.4653(4) 0.048(2) Uani 1 1 d . . . . .
H46 H 0.517555 0.699130 0.440828 0.058 Uiso 1 1 calc R . . . .
C47 C 0.4826(5) 0.7130(4) 0.8473(5) 0.051(3) Uani 1 1 d . . . . .
H47A H 0.511248 0.738604 0.830705 0.062 Uiso 1 1 calc R . . . .
H47B H 0.455117 0.734629 0.869968 0.062 Uiso 1 1 calc R . . . .
C48 C 0.7583(5) 0.8614(4) 0.6456(5) 0.055(3) Uani 1 1 d . . . . .
H48A H 0.726726 0.848916 0.670344 0.066 Uiso 1 1 calc R . . . .
H48B H 0.739565 0.881991 0.615801 0.066 Uiso 1 1 calc R . . . .
C49 C 0.6905(5) 0.8828(5) 0.8369(5) 0.059(3) Uani 1 1 d . . . . .
H49 H 0.708676 0.909857 0.814996 0.071 Uiso 1 1 calc R . . . .
C50 C 0.5306(5) 0.4784(5) 0.6254(5) 0.063(3) Uani 1 1 d . . . . .
H50A H 0.517101 0.509376 0.602904 0.076 Uiso 1 1 calc R . . . .
H50B H 0.555004 0.454018 0.602642 0.076 Uiso 1 1 calc R . . . .
C51 C 0.6499(6) 0.8535(7) 0.9226(5) 0.076(4) Uani 1 1 d . . . . .
H51 H 0.641240 0.861557 0.959178 0.091 Uiso 1 1 calc R . . . .
C52 C 0.7254(7) 0.8416(5) 0.5018(5) 0.073(4) Uani 1 1 d . . . . .
H52A H 0.742335 0.871084 0.524294 0.088 Uiso 1 1 calc R . . . .
H52B H 0.758156 0.825014 0.480853 0.088 Uiso 1 1 calc R . . . .
C53 C 0.4395(5) 0.4841(6) 0.6833(5) 0.070(4) Uani 1 1 d . . . . .
H53A H 0.422840 0.514747 0.662062 0.084 Uiso 1 1 calc R . . . .
H53B H 0.406085 0.462588 0.698008 0.084 Uiso 1 1 calc R . . . .
C54 C 0.6758(5) 0.8931(5) 0.8901(6) 0.067(4) Uani 1 1 d . . . . .
H54 H 0.683604 0.928188 0.904761 0.081 Uiso 1 1 calc R . . . .
C55 C 0.7984(5) 0.7203(6) 0.5475(6) 0.071(4) Uani 1 1 d . . . . .
H55 H 0.812979 0.695768 0.576839 0.085 Uiso 1 1 calc R . . . .
C56 C 0.6307(7) 0.4534(5) 0.8658(6) 0.080(4) Uani 1 1 d . . . . .
H56A H 0.608849 0.435418 0.895452 0.097 Uiso 1 1 calc R . . . .
H56B H 0.643552 0.424770 0.840211 0.097 Uiso 1 1 calc R . . . .
C57 C 0.7176(6) 0.5131(6) 0.8459(6) 0.079(4) Uani 1 1 d . . . . .
H57A H 0.733988 0.487187 0.819132 0.094 Uiso 1 1 calc R . . . .
H57B H 0.751097 0.532779 0.862694 0.094 Uiso 1 1 calc R . . . .
C58 C 0.8940(7) 0.6962(7) 0.5046(8) 0.114(6) Uani 1 1 d . U . . .
H58A H 0.926556 0.714132 0.484710 0.137 Uiso 1 1 calc R . . . .
H58B H 0.911391 0.675140 0.534803 0.137 Uiso 1 1 calc R . . . .
C59 C 0.9066(5) 0.5313(6) 0.6117(6) 0.070(4) Uani 1 1 d . . . . .
H59 H 0.925245 0.555723 0.587284 0.085 Uiso 1 1 calc R . . . .
C60 C 0.8251(6) 0.5084(5) 0.6754(4) 0.061(3) Uani 1 1 d . . . . .
C61 C 0.9014(7) 0.4443(6) 0.6565(7) 0.080(4) Uani 1 1 d . . . . .
H61 H 0.918716 0.409485 0.662428 0.097 Uiso 1 1 calc R . . . .
C62 C 0.4777(6) 0.4475(5) 0.6463(5) 0.073(4) Uani 1 1 d . . . . .
H62A H 0.491234 0.415101 0.666727 0.087 Uiso 1 1 calc R . . . .
H62B H 0.453428 0.434625 0.615605 0.087 Uiso 1 1 calc R . . . .
C63 C 0.6846(6) 0.4817(5) 0.8885(5) 0.074(4) Uani 1 1 d . . . . .
H63A H 0.672181 0.507081 0.917401 0.089 Uiso 1 1 calc R . . . .
H63B H 0.711384 0.454145 0.904586 0.089 Uiso 1 1 calc R . . . .
C64 C 0.8497(6) 0.4573(5) 0.6848(6) 0.070(4) Uani 1 1 d . . . . .
H64 H 0.832164 0.432233 0.709315 0.084 Uiso 1 1 calc R . . . .
C65 C 0.7663(7) 0.6798(6) 0.5118(7) 0.096(5) Uani 1 1 d . . . . .
H65A H 0.749765 0.699052 0.480118 0.115 Uiso 1 1 calc R . . . .
H65B H 0.732992 0.663313 0.531972 0.115 Uiso 1 1 calc R . . . .
C66 C 0.9282(6) 0.4785(6) 0.6211(6) 0.080(4) Uani 1 1 d . . . . .
H66 H 0.962490 0.466454 0.602386 0.096 Uiso 1 1 calc R . . . .
C67 C 0.6251(8) 0.8860(6) 0.4920(6) 0.091(5) Uani 1 1 d . . . . .
H67A H 0.635496 0.917852 0.514651 0.109 Uiso 1 1 calc R . . . .
H67B H 0.595785 0.898259 0.464867 0.109 Uiso 1 1 calc R . . . .
C68 C 0.5972(6) 0.8423(6) 0.5270(6) 0.077(4) Uani 1 1 d . . . . .
H68A H 0.581984 0.812513 0.503923 0.092 Uiso 1 1 calc R . . . .
H68B H 0.563339 0.858110 0.546958 0.092 Uiso 1 1 calc R . . . .
C69 C 0.8602(10) 0.6578(8) 0.4672(7) 0.118(7) Uani 1 1 d . . . . .
H69A H 0.847478 0.678372 0.434838 0.141 Uiso 1 1 calc R . . . .
H69B H 0.887068 0.628258 0.455199 0.141 Uiso 1 1 calc R . . . .
C70 C 0.6804(8) 0.8658(6) 0.4633(6) 0.090(5) Uani 1 1 d . . . . .
H70A H 0.668967 0.837750 0.436460 0.108 Uiso 1 1 calc R . . . .
H70B H 0.698780 0.896608 0.443611 0.108 Uiso 1 1 calc R . . . .
C71 C 0.8512(7) 0.7392(8) 0.5266(9) 0.124(6) Uani 1 1 d . U . . .
H71A H 0.871958 0.760036 0.555083 0.149 Uiso 1 1 calc R . . . .
H71B H 0.842032 0.765132 0.497109 0.149 Uiso 1 1 calc R . . . .
C72 C 0.8088(11) 0.6339(8) 0.4924(9) 0.146(9) Uani 1 1 d . . . . .
H72A H 0.821261 0.611251 0.523431 0.175 Uiso 1 1 calc R . . . .
H72B H 0.788072 0.609945 0.466325 0.175 Uiso 1 1 calc R . . . .
B1 B 0.5637(5) 0.6626(4) 0.5952(4) 0.038(2) Uani 1 1 d . . . . .
B2 B 0.7712(5) 0.5866(4) 0.6703(4) 0.037(2) Uani 1 1 d . . . . .
B3 B 0.6663(5) 0.7555(4) 0.7673(5) 0.039(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.361(6) . ?
Dy1 O6 2.356(6) . ?
Dy1 O5 2.360(6) . ?
Dy1 O2 2.218(6) . ?
Dy1 O8 2.364(6) . ?
Dy1 O4 2.360(6) . ?
Dy1 O1 2.215(6) . ?
Dy1 O7 2.366(6) . ?
P1 O1 1.508(6) . ?
P1 C9 1.823(9) . ?
P1 C34 1.797(10) . ?
P1 C55 1.815(12) . ?
P2 O2 1.503(6) . ?
P2 C10 1.819(10) . ?
P2 C18 1.824(9) . ?
P2 C23 1.822(10) . ?
O3 C1 1.360(10) . ?
O3 B2 1.483(12) . ?
O6 C3 1.381(10) . ?
O6 B1 1.481(12) . ?
O5 C5 1.373(11) . ?
O5 B1 1.487(12) . ?
O8 C6 1.365(11) . ?
O8 B3 1.478(12) . ?
O13 C13 1.364(11) . ?
O13 B1 1.448(12) . ?
O9 C22 1.371(12) . ?
O9 B3 1.453(12) . ?
O12 C39 1.381(12) . ?
O12 B2 1.454(12) . ?
O10 C24 1.365(12) . ?
O10 B3 1.448(13) . ?
O4 C7 1.367(10) . ?
O4 B2 1.502(12) . ?
O7 C8 1.360(10) . ?
O7 B3 1.498(12) . ?
O14 C17 1.360(11) . ?
O14 B1 1.463(12) . ?
O11 C60 1.346(13) . ?
O11 B2 1.461(12) . ?
C1 C4 1.382(13) . ?
C1 C6 1.401(13) . ?
C2 H2 0.9500 . ?
C2 C7 1.386(13) . ?
C2 C31 1.398(15) . ?
C3 C8 1.406(12) . ?
C3 C20 1.376(12) . ?
C4 H4 0.9500 . ?
C4 C26 1.387(15) . ?
C5 C7 1.403(13) . ?
C5 C12 1.383(13) . ?
C6 C16 1.384(13) . ?
C8 C15 1.377(12) . ?
C9 H9 1.0000 . ?
C9 C19 1.546(13) . ?
C9 C48 1.530(13) . ?
C10 H10 1.0000 . ?
C10 C14 1.534(13) . ?
C10 C27 1.534(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C21 1.515(14) . ?
C11 C40 1.522(15) . ?
C12 H12 0.9500 . ?
C12 C36 1.404(14) . ?
C13 C17 1.412(13) . ?
C13 C25 1.384(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C35 1.524(13) . ?
C15 H15 0.9500 . ?
C15 C41 1.386(14) . ?
C16 H16 0.9500 . ?
C16 C37 1.383(15) . ?
C17 C46 1.355(14) . ?
C18 H18 1.0000 . ?
C18 C43 1.515(14) . ?
C18 C44 1.527(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C21 1.529(13) . ?
C20 H20 0.9500 . ?
C20 C28 1.411(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.383(14) . ?
C22 C49 1.385(14) . ?
C23 H23 1.0000 . ?
C23 C30 1.527(14) . ?
C23 C42 1.533(13) . ?
C24 C38 1.357(14) . ?
C25 H25 0.9500 . ?
C25 C32 1.378(15) . ?
C26 H26 0.9500 . ?
C26 C37 1.356(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.534(14) . ?
C28 H28 0.9500 . ?
C28 C41 1.376(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C47 1.502(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C53 1.538(15) . ?
C31 H31 0.9500 . ?
C31 C36 1.362(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(16) . ?
C33 H33 0.9500 . ?
C33 C46 1.397(15) . ?
C34 H34 1.0000 . ?
C34 C45 1.532(17) . ?
C34 C52 1.557(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C47 1.505(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C51 1.409(18) . ?
C39 C59 1.389(15) . ?
C39 C60 1.440(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C48 1.551(14) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C50 1.532(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C57 1.534(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C56 1.524(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C68 1.523(16) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C54 1.384(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C62 1.507(16) . ?
C51 H51 0.9500 . ?
C51 C54 1.39(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C70 1.517(18) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C62 1.545(17) . ?
C54 H54 0.9500 . ?
C55 H55 1.0000 . ?
C55 C65 1.515(16) . ?
C55 C71 1.382(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C63 1.509(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C63 1.503(19) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C69 1.53(2) . ?
C58 C71 1.53(2) . ?
C59 H59 0.9500 . ?
C59 C66 1.401(19) . ?
C60 C64 1.389(16) . ?
C61 H61 0.9500 . ?
C61 C64 1.40(2) . ?
C61 C66 1.36(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C72 1.55(2) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.52(2) . ?
C67 C70 1.52(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C72 1.44(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O8 64.3(2) . . ?
O3 Dy1 O7 119.7(2) . . ?
O6 Dy1 O3 175.5(2) . . ?
O6 Dy1 O5 55.2(2) . . ?
O6 Dy1 O8 120.3(2) . . ?
O6 Dy1 O4 119.9(2) . . ?
O6 Dy1 O7 64.8(2) . . ?
O5 Dy1 O3 120.3(2) . . ?
O5 Dy1 O8 175.3(2) . . ?
O5 Dy1 O4 64.8(2) . . ?
O5 Dy1 O7 119.9(2) . . ?
O2 Dy1 O3 91.8(2) . . ?
O2 Dy1 O6 88.0(2) . . ?
O2 Dy1 O5 86.2(2) . . ?
O2 Dy1 O8 92.5(2) . . ?
O2 Dy1 O4 90.2(2) . . ?
O2 Dy1 O7 88.7(2) . . ?
O8 Dy1 O7 55.5(2) . . ?
O4 Dy1 O3 55.5(2) . . ?
O4 Dy1 O8 119.8(2) . . ?
O4 Dy1 O7 175.1(2) . . ?
O1 Dy1 O3 93.2(2) . . ?
O1 Dy1 O6 87.0(2) . . ?
O1 Dy1 O5 91.3(2) . . ?
O1 Dy1 O2 175.0(2) . . ?
O1 Dy1 O8 89.8(2) . . ?
O1 Dy1 O4 92.6(2) . . ?
O1 Dy1 O7 88.9(3) . . ?
O1 P1 C9 110.5(4) . . ?
O1 P1 C34 108.8(5) . . ?
O1 P1 C55 107.7(6) . . ?
C34 P1 C9 112.1(5) . . ?
C34 P1 C55 110.4(6) . . ?
C55 P1 C9 107.3(5) . . ?
O2 P2 C10 110.4(4) . . ?
O2 P2 C18 108.0(4) . . ?
O2 P2 C23 108.7(4) . . ?
C10 P2 C18 111.5(4) . . ?
C10 P2 C23 107.4(4) . . ?
C23 P2 C18 110.8(5) . . ?
C1 O3 Dy1 123.9(5) . . ?
C1 O3 B2 130.8(7) . . ?
B2 O3 Dy1 105.1(5) . . ?
C3 O6 Dy1 123.2(5) . . ?
C3 O6 B1 131.6(7) . . ?
B1 O6 Dy1 105.2(5) . . ?
C5 O5 Dy1 123.1(5) . . ?
C5 O5 B1 131.7(7) . . ?
B1 O5 Dy1 104.8(5) . . ?
P2 O2 Dy1 172.6(4) . . ?
C6 O8 Dy1 122.9(5) . . ?
C6 O8 B3 130.6(7) . . ?
B3 O8 Dy1 104.8(5) . . ?
C13 O13 B1 105.8(7) . . ?
C22 O9 B3 105.2(7) . . ?
C39 O12 B2 107.4(8) . . ?
C24 O10 B3 106.4(7) . . ?
C7 O4 Dy1 123.4(5) . . ?
C7 O4 B2 132.1(7) . . ?
B2 O4 Dy1 104.4(5) . . ?
P1 O1 Dy1 174.4(5) . . ?
C8 O7 Dy1 123.6(5) . . ?
C8 O7 B3 132.4(7) . . ?
B3 O7 Dy1 104.0(5) . . ?
C17 O14 B1 106.6(7) . . ?
C60 O11 B2 108.1(9) . . ?
O3 C1 C4 126.0(9) . . ?
O3 C1 C6 113.5(8) . . ?
C4 C1 C6 120.5(8) . . ?
C7 C2 H2 121.1 . . ?
C7 C2 C31 117.9(10) . . ?
C31 C2 H2 121.1 . . ?
O6 C3 C8 114.2(7) . . ?
C20 C3 O6 125.3(8) . . ?
C20 C3 C8 120.5(8) . . ?
C1 C4 H4 120.9 . . ?
C1 C4 C26 118.1(10) . . ?
C26 C4 H4 121.0 . . ?
O5 C5 C7 114.4(8) . . ?
O5 C5 C12 125.4(9) . . ?
C12 C5 C7 120.2(9) . . ?
O8 C6 C1 114.6(8) . . ?
O8 C6 C16 125.5(9) . . ?
C16 C6 C1 119.8(9) . . ?
O4 C7 C2 125.1(9) . . ?
O4 C7 C5 114.2(8) . . ?
C2 C7 C5 120.8(9) . . ?
O7 C8 C3 114.2(7) . . ?
O7 C8 C15 125.3(8) . . ?
C15 C8 C3 120.5(8) . . ?
P1 C9 H9 107.5 . . ?
C19 C9 P1 108.4(6) . . ?
C19 C9 H9 107.5 . . ?
C48 C9 P1 115.8(7) . . ?
C48 C9 H9 107.5 . . ?
C48 C9 C19 109.8(8) . . ?
P2 C10 H10 108.4 . . ?
C14 C10 P2 108.2(7) . . ?
C14 C10 H10 108.4 . . ?
C14 C10 C27 110.9(8) . . ?
C27 C10 P2 112.3(7) . . ?
C27 C10 H10 108.4 . . ?
H11A C11 H11B 108.0 . . ?
C21 C11 H11A 109.4 . . ?
C21 C11 H11B 109.4 . . ?
C21 C11 C40 111.3(9) . . ?
C40 C11 H11A 109.4 . . ?
C40 C11 H11B 109.4 . . ?
C5 C12 H12 120.5 . . ?
C5 C12 C36 119.0(10) . . ?
C36 C12 H12 120.5 . . ?
O13 C13 C17 110.9(8) . . ?
O13 C13 C25 128.3(9) . . ?
C25 C13 C17 120.8(9) . . ?
C10 C14 H14A 109.2 . . ?
C10 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C35 C14 C10 112.0(9) . . ?
C35 C14 H14A 109.2 . . ?
C35 C14 H14B 109.2 . . ?
C8 C15 H15 120.5 . . ?
C8 C15 C41 119.0(9) . . ?
C41 C15 H15 120.5 . . ?
C6 C16 H16 120.4 . . ?
C37 C16 C6 119.3(10) . . ?
C37 C16 H16 120.4 . . ?
O14 C17 C13 109.0(8) . . ?
C46 C17 O14 129.6(9) . . ?
C46 C17 C13 121.3(9) . . ?
P2 C18 H18 106.4 . . ?
C43 C18 P2 111.4(7) . . ?
C43 C18 H18 106.4 . . ?
C43 C18 C44 112.2(9) . . ?
C44 C18 P2 113.3(7) . . ?
C44 C18 H18 106.4 . . ?
C9 C19 H19A 109.2 . . ?
C9 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C19 C9 112.2(8) . . ?
C21 C19 H19A 109.2 . . ?
C21 C19 H19B 109.2 . . ?
C3 C20 H20 120.6 . . ?
C3 C20 C28 118.7(10) . . ?
C28 C20 H20 120.6 . . ?
C11 C21 C19 111.4(9) . . ?
C11 C21 H21A 109.4 . . ?
C11 C21 H21B 109.4 . . ?
C19 C21 H21A 109.4 . . ?
C19 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O9 C22 C24 111.0(8) . . ?
O9 C22 C49 127.7(10) . . ?
C24 C22 C49 121.2(10) . . ?
P2 C23 H23 105.9 . . ?
C30 C23 P2 116.3(7) . . ?
C30 C23 H23 105.9 . . ?
C30 C23 C42 110.0(8) . . ?
C42 C23 P2 112.0(7) . . ?
C42 C23 H23 105.9 . . ?
O10 C24 C22 109.8(8) . . ?
C38 C24 O10 127.6(10) . . ?
C38 C24 C22 122.6(10) . . ?
C13 C25 H25 121.4 . . ?
C32 C25 C13 117.3(10) . . ?
C32 C25 H25 121.4 . . ?
C4 C26 H26 119.0 . . ?
C37 C26 C4 122.0(10) . . ?
C37 C26 H26 119.0 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C27 C10 110.7(8) . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C20 C28 H28 120.0 . . ?
C41 C28 C20 120.0(10) . . ?
C41 C28 H28 120.0 . . ?
C27 C29 H29A 109.4 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C47 C29 C27 111.1(9) . . ?
C47 C29 H29A 109.4 . . ?
C47 C29 H29B 109.4 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 C53 110.6(9) . . ?
H30A C30 H30B 108.1 . . ?
C53 C30 H30A 109.5 . . ?
C53 C30 H30B 109.5 . . ?
C2 C31 H31 119.0 . . ?
C36 C31 C2 122.0(10) . . ?
C36 C31 H31 119.0 . . ?
C25 C32 H32 119.2 . . ?
C33 C32 C25 121.6(10) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C46 121.3(10) . . ?
C46 C33 H33 119.3 . . ?
P1 C34 H34 105.2 . . ?
C45 C34 P1 112.8(7) . . ?
C45 C34 H34 105.2 . . ?
C45 C34 C52 111.2(9) . . ?
C52 C34 P1 116.0(8) . . ?
C52 C34 H34 105.2 . . ?
C14 C35 H35A 109.7 . . ?
C14 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C47 C35 C14 109.8(9) . . ?
C47 C35 H35A 109.7 . . ?
C47 C35 H35B 109.7 . . ?
C12 C36 H36 119.9 . . ?
C31 C36 C12 120.2(10) . . ?
C31 C36 H36 119.9 . . ?
C16 C37 H37 119.8 . . ?
C26 C37 C16 120.4(10) . . ?
C26 C37 H37 119.8 . . ?
C24 C38 H38 121.5 . . ?
C24 C38 C51 117.1(12) . . ?
C51 C38 H38 121.5 . . ?
O12 C39 C59 128.2(12) . . ?
O12 C39 C60 108.4(9) . . ?
C59 C39 C60 123.2(11) . . ?
C11 C40 H40A 109.5 . . ?
C11 C40 H40B 109.5 . . ?
C11 C40 C48 110.6(9) . . ?
H40A C40 H40B 108.1 . . ?
C48 C40 H40A 109.5 . . ?
C48 C40 H40B 109.5 . . ?
C15 C41 H41 119.3 . . ?
C28 C41 C15 121.3(9) . . ?
C28 C41 H41 119.3 . . ?
C23 C42 H42A 109.6 . . ?
C23 C42 H42B 109.6 . . ?
H42A C42 H42B 108.2 . . ?
C50 C42 C23 110.1(9) . . ?
C50 C42 H42A 109.6 . . ?
C50 C42 H42B 109.6 . . ?
C18 C43 H43A 109.5 . . ?
C18 C43 H43B 109.5 . . ?
C18 C43 C57 110.8(10) . . ?
H43A C43 H43B 108.1 . . ?
C57 C43 H43A 109.5 . . ?
C57 C43 H43B 109.5 . . ?
C18 C44 H44A 109.4 . . ?
C18 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C56 C44 C18 111.1(10) . . ?
C56 C44 H44A 109.4 . . ?
C56 C44 H44B 109.4 . . ?
C34 C45 H45A 109.2 . . ?
C34 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C68 C45 C34 112.0(10) . . ?
C68 C45 H45A 109.2 . . ?
C68 C45 H45B 109.2 . . ?
C17 C46 C33 117.6(10) . . ?
C17 C46 H46 121.2 . . ?
C33 C46 H46 121.2 . . ?
C29 C47 C35 111.4(9) . . ?
C29 C47 H47A 109.3 . . ?
C29 C47 H47B 109.3 . . ?
C35 C47 H47A 109.3 . . ?
C35 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C9 C48 C40 109.4(9) . . ?
C9 C48 H48A 109.8 . . ?
C9 C48 H48B 109.8 . . ?
C40 C48 H48A 109.8 . . ?
C40 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C22 C49 H49 121.6 . . ?
C54 C49 C22 116.9(12) . . ?
C54 C49 H49 121.6 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C62 C50 C42 110.6(10) . . ?
C62 C50 H50A 109.5 . . ?
C62 C50 H50B 109.5 . . ?
C38 C51 H51 119.8 . . ?
C54 C51 C38 120.3(11) . . ?
C54 C51 H51 119.8 . . ?
C34 C52 H52A 109.2 . . ?
C34 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C70 C52 C34 111.9(11) . . ?
C70 C52 H52A 109.2 . . ?
C70 C52 H52B 109.2 . . ?
C30 C53 H53A 109.6 . . ?
C30 C53 H53B 109.6 . . ?
C30 C53 C62 110.2(10) . . ?
H53A C53 H53B 108.1 . . ?
C62 C53 H53A 109.6 . . ?
C62 C53 H53B 109.6 . . ?
C49 C54 C51 121.9(11) . . ?
C49 C54 H54 119.1 . . ?
C51 C54 H54 119.1 . . ?
P1 C55 H55 101.0 . . ?
C65 C55 P1 112.1(9) . . ?
C65 C55 H55 101.0 . . ?
C71 C55 P1 122.8(11) . . ?
C71 C55 H55 101.0 . . ?
C71 C55 C65 114.3(13) . . ?
C44 C56 H56A 109.2 . . ?
C44 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C63 C56 C44 112.0(10) . . ?
C63 C56 H56A 109.2 . . ?
C63 C56 H56B 109.2 . . ?
C43 C57 H57A 109.3 . . ?
C43 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C63 C57 C43 111.5(11) . . ?
C63 C57 H57A 109.3 . . ?
C63 C57 H57B 109.3 . . ?
H58A C58 H58B 108.3 . . ?
C69 C58 H58A 109.9 . . ?
C69 C58 H58B 109.9 . . ?
C69 C58 C71 109.0(15) . . ?
C71 C58 H58A 109.9 . . ?
C71 C58 H58B 109.9 . . ?
C39 C59 H59 122.2 . . ?
C39 C59 C66 115.7(14) . . ?
C66 C59 H59 122.2 . . ?
O11 C60 C39 109.7(10) . . ?
O11 C60 C64 131.7(13) . . ?
C64 C60 C39 118.6(12) . . ?
C64 C61 H61 118.0 . . ?
C66 C61 H61 118.0 . . ?
C66 C61 C64 123.9(13) . . ?
C50 C62 C53 110.8(10) . . ?
C50 C62 H62A 109.5 . . ?
C50 C62 H62B 109.5 . . ?
C53 C62 H62A 109.5 . . ?
C53 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C56 C63 H63A 109.3 . . ?
C56 C63 H63B 109.3 . . ?
C57 C63 C56 111.7(11) . . ?
C57 C63 H63A 109.3 . . ?
C57 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C60 C64 C61 116.9(14) . . ?
C60 C64 H64 121.5 . . ?
C61 C64 H64 121.5 . . ?
C55 C65 H65A 109.4 . . ?
C55 C65 H65B 109.4 . . ?
C55 C65 C72 111.1(13) . . ?
H65A C65 H65B 108.0 . . ?
C72 C65 H65A 109.4 . . ?
C72 C65 H65B 109.4 . . ?
C59 C66 H66 119.3 . . ?
C61 C66 C59 121.4(13) . . ?
C61 C66 H66 119.3 . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C68 C67 C70 112.3(12) . . ?
C70 C67 H67A 109.1 . . ?
C70 C67 H67B 109.1 . . ?
C45 C68 H68A 109.3 . . ?
C45 C68 H68B 109.3 . . ?
C67 C68 C45 111.5(11) . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C58 C69 H69A 109.0 . . ?
C58 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C72 C69 C58 112.8(14) . . ?
C72 C69 H69A 109.0 . . ?
C72 C69 H69B 109.0 . . ?
C52 C70 C67 112.5(11) . . ?
C52 C70 H70A 109.1 . . ?
C52 C70 H70B 109.1 . . ?
C67 C70 H70A 109.1 . . ?
C67 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C55 C71 C58 116.6(15) . . ?
C55 C71 H71A 108.2 . . ?
C55 C71 H71B 108.2 . . ?
C58 C71 H71A 108.2 . . ?
C58 C71 H71B 108.2 . . ?
H71A C71 H71B 107.3 . . ?
C65 C72 H72A 109.7 . . ?
C65 C72 H72B 109.7 . . ?
C69 C72 C65 109.7(17) . . ?
C69 C72 H72A 109.7 . . ?
C69 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O6 B1 O5 94.8(6) . . ?
O13 B1 O6 113.5(8) . . ?
O13 B1 O5 114.3(8) . . ?
O13 B1 O14 107.2(7) . . ?
O14 B1 O6 114.4(8) . . ?
O14 B1 O5 112.5(8) . . ?
O3 B2 O4 94.9(7) . . ?
O12 B2 O3 115.2(8) . . ?
O12 B2 O4 111.6(8) . . ?
O12 B2 O11 106.1(8) . . ?
O11 B2 O3 115.5(8) . . ?
O11 B2 O4 113.5(8) . . ?
O8 B3 O7 95.5(7) . . ?
O9 B3 O8 114.7(8) . . ?
O9 B3 O7 112.3(8) . . ?
O10 B3 O8 113.2(8) . . ?
O10 B3 O9 107.4(8) . . ?
O10 B3 O7 113.5(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
Dy1 O3 C1 C4 172.6(7) . . . . ?
Dy1 O3 C1 C6 -6.0(10) . . . . ?
Dy1 O3 B2 O12 115.2(7) . . . . ?
Dy1 O3 B2 O4 -1.5(7) . . . . ?
Dy1 O3 B2 O11 -120.4(7) . . . . ?
Dy1 O6 C3 C8 -1.0(10) . . . . ?
Dy1 O6 C3 C20 179.9(7) . . . . ?
Dy1 O6 B1 O5 1.0(7) . . . . ?
Dy1 O6 B1 O13 120.2(7) . . . . ?
Dy1 O6 B1 O14 -116.4(7) . . . . ?
Dy1 O5 C5 C7 3.2(11) . . . . ?
Dy1 O5 C5 C12 -178.6(7) . . . . ?
Dy1 O5 B1 O6 -1.0(7) . . . . ?
Dy1 O5 B1 O13 -119.5(7) . . . . ?
Dy1 O5 B1 O14 117.9(6) . . . . ?
Dy1 O8 C6 C1 8.2(11) . . . . ?
Dy1 O8 C6 C16 -173.8(8) . . . . ?
Dy1 O8 B3 O9 -121.3(7) . . . . ?
Dy1 O8 B3 O10 114.9(7) . . . . ?
Dy1 O8 B3 O7 -3.6(7) . . . . ?
Dy1 O4 C7 C2 177.3(7) . . . . ?
Dy1 O4 C7 C5 -3.2(11) . . . . ?
Dy1 O4 B2 O3 1.5(7) . . . . ?
Dy1 O4 B2 O12 -118.1(6) . . . . ?
Dy1 O4 B2 O11 122.0(7) . . . . ?
Dy1 O7 C8 C3 0.3(10) . . . . ?
Dy1 O7 C8 C15 -178.9(7) . . . . ?
Dy1 O7 B3 O8 3.6(7) . . . . ?
Dy1 O7 B3 O9 123.2(7) . . . . ?
Dy1 O7 B3 O10 -114.6(7) . . . . ?
P1 C9 C19 C21 176.7(7) . . . . ?
P1 C9 C48 C40 -179.0(8) . . . . ?
P1 C34 C45 C68 -174.3(9) . . . . ?
P1 C34 C52 C70 177.5(10) . . . . ?
P1 C55 C65 C72 -165.2(14) . . . . ?
P1 C55 C71 C58 170.2(14) . . . . ?
P2 C10 C14 C35 -177.8(7) . . . . ?
P2 C10 C27 C29 174.2(7) . . . . ?
P2 C18 C43 C57 -177.5(8) . . . . ?
P2 C18 C44 C56 179.2(9) . . . . ?
P2 C23 C30 C53 173.5(8) . . . . ?
P2 C23 C42 C50 -170.4(7) . . . . ?
O3 C1 C4 C26 -179.9(10) . . . . ?
O3 C1 C6 O8 -1.4(12) . . . . ?
O3 C1 C6 C16 -179.5(9) . . . . ?
O6 C3 C8 O7 0.4(11) . . . . ?
O6 C3 C8 C15 179.6(8) . . . . ?
O6 C3 C20 C28 179.5(9) . . . . ?
O5 C5 C7 O4 0.0(12) . . . . ?
O5 C5 C7 C2 179.6(8) . . . . ?
O5 C5 C12 C36 179.9(9) . . . . ?
O2 P2 C10 C14 57.2(7) . . . . ?
O2 P2 C10 C27 -65.6(8) . . . . ?
O2 P2 C18 C43 36.9(8) . . . . ?
O2 P2 C18 C44 164.6(8) . . . . ?
O2 P2 C23 C30 -164.6(7) . . . . ?
O2 P2 C23 C42 67.7(8) . . . . ?
O8 C6 C16 C37 -179.9(10) . . . . ?
O13 C13 C17 O14 0.6(11) . . . . ?
O13 C13 C17 C46 177.5(9) . . . . ?
O13 C13 C25 C32 -178.1(10) . . . . ?
O9 C22 C24 O10 -1.0(12) . . . . ?
O9 C22 C24 C38 178.9(9) . . . . ?
O9 C22 C49 C54 -179.8(10) . . . . ?
O12 C39 C59 C66 -177.8(11) . . . . ?
O12 C39 C60 O11 -1.5(12) . . . . ?
O12 C39 C60 C64 -178.9(10) . . . . ?
O10 C24 C38 C51 -179.3(10) . . . . ?
O1 P1 C9 C19 45.9(8) . . . . ?
O1 P1 C9 C48 -77.9(8) . . . . ?
O1 P1 C34 C45 43.2(9) . . . . ?
O1 P1 C34 C52 173.1(8) . . . . ?
O1 P1 C55 C65 63.6(13) . . . . ?
O1 P1 C55 C71 -154.1(15) . . . . ?
O7 C8 C15 C41 -180.0(9) . . . . ?
O14 C17 C46 C33 177.9(10) . . . . ?
O11 C60 C64 C61 179.5(12) . . . . ?
C1 O3 B2 O12 -70.6(12) . . . . ?
C1 O3 B2 O4 172.6(8) . . . . ?
C1 O3 B2 O11 53.7(13) . . . . ?
C1 C4 C26 C37 1.2(18) . . . . ?
C1 C6 C16 C37 -2.0(16) . . . . ?
C2 C31 C36 C12 0.7(17) . . . . ?
C3 O6 B1 O5 -176.5(8) . . . . ?
C3 O6 B1 O13 -57.4(12) . . . . ?
C3 O6 B1 O14 66.1(12) . . . . ?
C3 C8 C15 C41 0.9(14) . . . . ?
C3 C20 C28 C41 0.6(16) . . . . ?
C4 C1 C6 O8 179.9(8) . . . . ?
C4 C1 C6 C16 1.8(14) . . . . ?
C4 C26 C37 C16 -1(2) . . . . ?
C5 O5 B1 O6 -173.8(8) . . . . ?
C5 O5 B1 O13 67.7(12) . . . . ?
C5 O5 B1 O14 -54.8(12) . . . . ?
C5 C12 C36 C31 1.1(16) . . . . ?
C6 O8 B3 O9 73.4(12) . . . . ?
C6 O8 B3 O10 -50.4(12) . . . . ?
C6 O8 B3 O7 -168.9(8) . . . . ?
C6 C1 C4 C26 -1.3(15) . . . . ?
C6 C16 C37 C26 1.9(19) . . . . ?
C7 O4 B2 O3 178.9(8) . . . . ?
C7 O4 B2 O12 59.3(12) . . . . ?
C7 O4 B2 O11 -60.6(13) . . . . ?
C7 C2 C31 C36 -1.5(16) . . . . ?
C7 C5 C12 C36 -2.0(14) . . . . ?
C8 O7 B3 O8 -176.3(8) . . . . ?
C8 O7 B3 O9 -56.7(13) . . . . ?
C8 O7 B3 O10 65.5(12) . . . . ?
C8 C3 C20 C28 0.4(14) . . . . ?
C8 C15 C41 C28 0.1(15) . . . . ?
C9 P1 C34 C45 -79.3(9) . . . . ?
C9 P1 C34 C52 50.6(10) . . . . ?
C9 P1 C55 C65 -177.4(11) . . . . ?
C9 P1 C55 C71 -35.1(17) . . . . ?
C9 C19 C21 C11 54.0(13) . . . . ?
C10 P2 C18 C43 -84.6(8) . . . . ?
C10 P2 C18 C44 43.1(9) . . . . ?
C10 P2 C23 C30 -45.1(9) . . . . ?
C10 P2 C23 C42 -172.8(7) . . . . ?
C10 C14 C35 C47 56.3(12) . . . . ?
C10 C27 C29 C47 -55.5(12) . . . . ?
C11 C40 C48 C9 -59.5(13) . . . . ?
C12 C5 C7 O4 -178.4(8) . . . . ?
C12 C5 C7 C2 1.2(15) . . . . ?
C13 O13 B1 O6 134.5(8) . . . . ?
C13 O13 B1 O5 -118.3(8) . . . . ?
C13 O13 B1 O14 7.1(10) . . . . ?
C13 C17 C46 C33 1.7(15) . . . . ?
C13 C25 C32 C33 -1.2(17) . . . . ?
C14 C10 C27 C29 53.0(11) . . . . ?
C14 C35 C47 C29 -58.5(13) . . . . ?
C17 O14 B1 O6 -133.7(8) . . . . ?
C17 O14 B1 O5 119.6(8) . . . . ?
C17 O14 B1 O13 -6.9(10) . . . . ?
C17 C13 C25 C32 3.5(15) . . . . ?
C18 P2 C10 C14 177.3(6) . . . . ?
C18 P2 C10 C27 54.5(8) . . . . ?
C18 P2 C23 C30 76.9(9) . . . . ?
C18 P2 C23 C42 -50.8(8) . . . . ?
C18 C43 C57 C63 -55.0(15) . . . . ?
C18 C44 C56 C63 53.5(16) . . . . ?
C19 C9 C48 C40 57.8(12) . . . . ?
C20 C3 C8 O7 179.6(8) . . . . ?
C20 C3 C8 C15 -1.2(14) . . . . ?
C20 C28 C41 C15 -0.8(17) . . . . ?
C21 C11 C40 C48 57.7(13) . . . . ?
C22 O9 B3 O8 -124.6(9) . . . . ?
C22 O9 B3 O10 2.2(10) . . . . ?
C22 O9 B3 O7 127.8(8) . . . . ?
C22 C24 C38 C51 0.8(16) . . . . ?
C22 C49 C54 C51 0.8(18) . . . . ?
C23 P2 C10 C14 -61.1(7) . . . . ?
C23 P2 C10 C27 176.1(7) . . . . ?
C23 P2 C18 C43 155.8(7) . . . . ?
C23 P2 C18 C44 -76.5(9) . . . . ?
C23 C30 C53 C62 56.4(14) . . . . ?
C23 C42 C50 C62 -58.9(13) . . . . ?
C24 O10 B3 O8 124.9(8) . . . . ?
C24 O10 B3 O9 -2.8(10) . . . . ?
C24 O10 B3 O7 -127.7(8) . . . . ?
C24 C22 C49 C54 0.8(17) . . . . ?
C24 C38 C51 C54 0.8(17) . . . . ?
C25 C13 C17 O14 179.3(9) . . . . ?
C25 C13 C17 C46 -3.8(15) . . . . ?
C25 C32 C33 C46 -0.8(18) . . . . ?
C27 C10 C14 C35 -54.2(11) . . . . ?
C27 C29 C47 C35 58.7(12) . . . . ?
C30 C23 C42 C50 58.6(12) . . . . ?
C30 C53 C62 C50 -56.4(15) . . . . ?
C31 C2 C7 O4 -180.0(9) . . . . ?
C31 C2 C7 C5 0.5(15) . . . . ?
C32 C33 C46 C17 0.5(16) . . . . ?
C34 P1 C9 C19 167.4(7) . . . . ?
C34 P1 C9 C48 43.6(9) . . . . ?
C34 P1 C55 C65 -55.0(13) . . . . ?
C34 P1 C55 C71 87.3(16) . . . . ?
C34 C45 C68 C67 -55.0(15) . . . . ?
C34 C52 C70 C67 52.0(16) . . . . ?
C38 C51 C54 C49 -1.6(19) . . . . ?
C39 O12 B2 O3 133.5(8) . . . . ?
C39 O12 B2 O4 -119.7(8) . . . . ?
C39 O12 B2 O11 4.4(10) . . . . ?
C39 C59 C66 C61 -0.7(18) . . . . ?
C39 C60 C64 C61 -3.8(17) . . . . ?
C40 C11 C21 C19 -54.7(13) . . . . ?
C42 C23 C30 C53 -57.8(12) . . . . ?
C42 C50 C62 C53 57.8(15) . . . . ?
C43 C18 C44 C56 -53.6(13) . . . . ?
C43 C57 C63 C56 55.6(16) . . . . ?
C44 C18 C43 C57 54.2(13) . . . . ?
C44 C56 C63 C57 -55.1(16) . . . . ?
C45 C34 C52 C70 -51.8(14) . . . . ?
C48 C9 C19 C21 -55.9(12) . . . . ?
C49 C22 C24 O10 178.4(10) . . . . ?
C49 C22 C24 C38 -1.7(17) . . . . ?
C52 C34 C45 C68 53.4(14) . . . . ?
C55 P1 C9 C19 -71.2(9) . . . . ?
C55 P1 C9 C48 164.9(9) . . . . ?
C55 P1 C34 C45 161.1(8) . . . . ?
C55 P1 C34 C52 -68.9(10) . . . . ?
C55 C65 C72 C69 -54(2) . . . . ?
C58 C69 C72 C65 58(3) . . . . ?
C59 C39 C60 O11 -177.0(10) . . . . ?
C59 C39 C60 C64 5.6(17) . . . . ?
C60 O11 B2 O3 -134.3(9) . . . . ?
C60 O11 B2 O12 -5.3(11) . . . . ?
C60 O11 B2 O4 117.6(9) . . . . ?
C60 C39 C59 C66 -3.2(17) . . . . ?
C64 C61 C66 C59 2(2) . . . . ?
C65 C55 C71 C58 -48(3) . . . . ?
C66 C61 C64 C60 0(2) . . . . ?
C68 C67 C70 C52 -53.8(17) . . . . ?
C69 C58 C71 C55 49(3) . . . . ?
C70 C67 C68 C45 54.8(17) . . . . ?
C71 C55 C65 C72 49(2) . . . . ?
C71 C58 C69 C72 -54(3) . . . . ?
B1 O6 C3 C8 176.2(9) . . . . ?
B1 O6 C3 C20 -3.0(15) . . . . ?
B1 O5 C5 C7 174.8(9) . . . . ?
B1 O5 C5 C12 -6.9(15) . . . . ?
B1 O13 C13 C17 -4.9(10) . . . . ?
B1 O13 C13 C25 176.6(10) . . . . ?
B1 O14 C17 C13 4.0(10) . . . . ?
B1 O14 C17 C46 -172.6(10) . . . . ?
B2 O3 C1 C4 -0.5(15) . . . . ?
B2 O3 C1 C6 -179.2(8) . . . . ?
B2 O12 C39 C59 173.3(11) . . . . ?
B2 O12 C39 C60 -1.9(11) . . . . ?
B2 O4 C7 C2 0.3(15) . . . . ?
B2 O4 C7 C5 179.9(9) . . . . ?
B2 O11 C60 C39 4.3(12) . . . . ?
B2 O11 C60 C64 -178.8(13) . . . . ?
B3 O8 C6 C1 171.2(8) . . . . ?
B3 O8 C6 C16 -10.8(15) . . . . ?
B3 O9 C22 C24 -0.8(11) . . . . ?
B3 O9 C22 C49 179.8(11) . . . . ?
B3 O10 C24 C22 2.4(11) . . . . ?
B3 O10 C24 C38 -177.5(10) . . . . ?
B3 O7 C8 C3 -179.9(8) . . . . ?
B3 O7 C8 C15 1.0(15) . . . . ?

_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 0.000 108.4 6.1 ?
2 0.000 0.000 0.500 17.0 0.0 ?
3 0.000 0.500 0.500 108.4 6.1 ?
4 0.000 0.500 0.000 17.0 0.0 ?
5 0.182 0.167 0.159 9.6 1.0 ?
6 0.182 0.333 0.659 9.6 1.0 ?
7 0.200 0.092 0.574 9.6 1.1 ?
8 0.200 0.408 0.074 9.6 1.0 ?
9 0.300 0.592 0.574 9.6 0.9 ?
10 0.300 0.908 0.074 9.6 0.9 ?
11 0.318 0.667 0.159 9.6 0.9 ?
12 0.318 0.833 0.659 9.6 0.8 ?
13 0.500 0.500 0.000 108.4 6.1 ?
14 0.500 1.000 0.500 108.4 6.1 ?
15 0.500 0.000 0.000 17.0 0.0 ?
16 0.500 0.500 0.500 17.0 0.0 ?
17 0.682 0.167 0.341 9.6 1.0 ?
18 0.682 0.333 0.841 9.6 0.8 ?
19 0.700 0.092 0.926 9.6 0.9 ?
20 0.700 0.408 0.426 9.6 1.0 ?
21 0.800 0.592 0.926 9.6 0.9 ?
22 0.800 0.908 0.426 9.6 0.9 ?
23 0.818 0.667 0.341 9.6 0.8 ?
24 0.818 0.833 0.841 9.6 0.8 ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1990956'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Zhu'
;CIAC
China
;
_audit_update_record             
;
2022-07-09 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Dy-B-Ph3PO
_chemical_formula_moiety         'C72 H54 B3 Dy1 O14 P2'
_chemical_formula_sum            'C72 H54 B3 Dy O14 P2'
_chemical_formula_weight         1400.02
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.3591(6)
_cell_length_b                   18.3591(6)
_cell_length_c                   33.5988(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9807.5(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4254
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.869
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22813
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3147
_reflns_number_total             3348
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.121
_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)+(0.0270P)²+11.0921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C39 \\sim C66 \\sim C72 \\sim C69 \\sim C57 \\sim C27: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C18(H18), C24(H24), C30(H30), C33(H33), C36(H36), C42(H42),
 C45(H45), C48(H48), C51(H51), C54(H54), C57(H57), C60(H60), C63(H63), C66(H66),
  C69(H69), C72(H72)
;
_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 0.666667 0.333333 0.62347(2) 0.02054(7) Uani 1 3 d S T P . .
P1 P 0.666667 0.333333 0.73417(3) 0.0248(2) Uani 1 3 d S T P . .
O1 O 0.666667 0.333333 0.68940(9) 0.0366(7) Uani 1 3 d S T P . .
P2 P 0.666667 0.333333 0.51292(3) 0.0276(2) Uani 1 3 d S T P . .
O2 O 0.666667 0.333333 0.55783(9) 0.0380(7) Uani 1 3 d S T P . .
O3 O 0.52813(10) 0.30940(10) 0.62254(5) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.45834(14) 0.23085(15) 0.61935(6) 0.0252(5) Uani 1 1 d . . . . .
B3 B 0.60527(17) 0.14285(18) 0.62001(8) 0.0277(6) Uani 1 1 d . . . . .
O4 O 0.56005(10) 0.19086(10) 0.62285(5) 0.0307(4) Uani 1 1 d . . . . .
O5 O 0.58981(11) 0.09494(12) 0.58354(5) 0.0380(4) Uani 1 1 d . . . . .
O6 O 0.58647(11) 0.08409(11) 0.65288(5) 0.0332(4) Uani 1 1 d . . . . .
C6 C 0.47593(15) 0.16553(15) 0.61992(7) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.37666(16) 0.21437(16) 0.61624(7) 0.0310(5) Uani 1 1 d . . . . .
H9 H 0.364691 0.259075 0.615987 0.037 Uiso 1 1 calc R U . . .
C12 C 0.61409(19) 0.44989(19) 0.73334(8) 0.0415(6) Uani 1 1 d . . . . .
H12 H 0.585177 0.422856 0.709569 0.050 Uiso 1 1 calc R U . . .
C15 C 0.66207(15) 0.42191(15) 0.75338(7) 0.0283(5) Uani 1 1 d . . . . .
C18 C 0.70405(17) 0.46210(16) 0.78811(7) 0.0335(6) Uani 1 1 d . . . . .
H18 H 0.737174 0.443602 0.801776 0.040 Uiso 1 1 calc R U . . .
C21 C 0.56380(17) 0.30439(16) 0.49481(8) 0.0337(6) Uani 1 1 d . . . . .
C24 C 0.31197(16) 0.13126(18) 0.61347(8) 0.0374(6) Uani 1 1 d . . . . .
H24 H 0.255434 0.119131 0.611017 0.045 Uiso 1 1 calc R U . . .
C27 C 0.56818(16) 0.01496(17) 0.59516(10) 0.0417(7) Uani 1 1 d . U . . .
C30 C 0.32934(17) 0.06634(18) 0.61425(9) 0.0406(6) Uani 1 1 d . . . . .
H30 H 0.284510 0.009857 0.612543 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6090(2) 0.5170(2) 0.74830(10) 0.0557(8) Uani 1 1 d . . . . .
H33 H 0.576542 0.536348 0.734636 0.067 Uiso 1 1 calc R U . . .
C36 C 0.55099(19) 0.34458(18) 0.46329(10) 0.0487(8) Uani 1 1 d . . . . .
H36 H 0.597758 0.387196 0.449173 0.058 Uiso 1 1 calc R U . . .
C39 C 0.56628(16) 0.00892(16) 0.63593(10) 0.0397(6) Uani 1 1 d . U . . .
C42 C 0.41176(16) 0.08255(16) 0.61750(8) 0.0368(6) Uani 1 1 d . . . . .
H42 H 0.423698 0.037825 0.618039 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4944(2) 0.2412(3) 0.51448(9) 0.0596(9) Uani 1 1 d . . . . .
H45 H 0.502363 0.212454 0.536087 0.072 Uiso 1 1 calc R U . . .
C48 C 0.4694(2) 0.3228(2) 0.45202(12) 0.0628(10) Uani 1 1 d . . . . .
H48 H 0.460833 0.351091 0.430417 0.075 Uiso 1 1 calc R U . . .
C51 C 0.6976(2) 0.52898(18) 0.80278(9) 0.0443(7) Uani 1 1 d . . . . .
H51 H 0.725836 0.556006 0.826673 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6504(2) 0.5565(2) 0.78291(10) 0.0502(8) Uani 1 1 d . . . . .
H54 H 0.646342 0.602723 0.792983 0.060 Uiso 1 1 calc R U . . .
C57 C 0.55156(19) -0.0529(2) 0.57137(12) 0.0611(9) Uani 1 1 d . U . . .
H57 H 0.552917 -0.049311 0.543143 0.073 Uiso 1 1 calc R U . . .
C60 C 0.4026(2) 0.2618(3) 0.47171(12) 0.0653(10) Uani 1 1 d . . . . .
H60 H 0.347279 0.247728 0.464038 0.078 Uiso 1 1 calc R U . . .
C63 C 0.4142(2) 0.2197(3) 0.50287(11) 0.0767(13) Uani 1 1 d . . . . .
H63 H 0.366934 0.176125 0.516303 0.092 Uiso 1 1 calc R U . . .
C66 C 0.5468(2) -0.06505(18) 0.65516(13) 0.0583(8) Uani 1 1 d . U . . .
H66 H 0.545071 -0.068928 0.683375 0.070 Uiso 1 1 calc R U . . .
C69 C 0.5326(2) -0.1274(2) 0.59127(15) 0.0707(10) Uani 1 1 d . U . . .
H69 H 0.521185 -0.175428 0.575934 0.085 Uiso 1 1 calc R U . . .
C72 C 0.5298(2) -0.1337(2) 0.63128(16) 0.0713(10) Uani 1 1 d . U . . .
H72 H 0.516053 -0.185848 0.643362 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
Dy1 O1 2.215(3) . ?
Dy1 O2 2.205(3) . ?
Dy1 O3 2.3548(16) . ?
Dy1 O3 2.3548(16) 2_655 ?
Dy1 O3 2.3548(16) 3_665 ?
Dy1 O4 2.3566(17) . ?
Dy1 O4 2.3567(17) 2_655 ?
Dy1 O4 2.3565(17) 3_665 ?
P1 O1 1.504(3) . ?
P1 C15 1.790(3) 2_655 ?
P1 C15 1.790(3) 3_665 ?
P1 C15 1.790(3) . ?
P2 O2 1.509(3) . ?
P2 C21 1.793(3) 3_665 ?
P2 C21 1.793(3) 2_655 ?
P2 C21 1.793(3) . ?
O3 C3 1.373(3) . ?
O3 B3 1.490(3) 3_665 ?
C3 C6 1.389(3) . ?
C3 C9 1.377(3) . ?
B3 O4 1.486(3) . ?
B3 O5 1.451(3) . ?
B3 O6 1.460(3) . ?
O4 C6 1.376(3) . ?
O5 C27 1.372(4) . ?
O6 C39 1.362(3) . ?
C6 C42 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C24 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C15 1.395(4) . ?
C12 C33 1.377(4) . ?
C15 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C51 1.382(4) . ?
C21 C36 1.377(4) . ?
C21 C45 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C30 1.380(4) . ?
C27 C39 1.374(4) . ?
C27 C57 1.380(4) . ?
C30 H30 0.9500 . ?
C30 C42 1.393(4) . ?
C33 H33 0.9500 . ?
C33 C54 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C48 1.396(5) . ?
C39 C66 1.380(4) . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
C45 C63 1.378(5) . ?
C48 H48 0.9500 . ?
C48 C60 1.350(6) . ?
C51 H51 0.9500 . ?
C51 C54 1.375(4) . ?
C54 H54 0.9500 . ?
C57 H57 0.9500 . ?
C57 C69 1.401(6) . ?
C60 H60 0.9500 . ?
C60 C63 1.379(6) . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C66 C72 1.392(5) . ?
C69 H69 0.9500 . ?
C69 C72 1.348(6) . ?
C72 H72 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 O3 90.76(4) . 2_655 ?
O1 Dy1 O3 90.76(4) . 3_665 ?
O1 Dy1 O3 90.76(4) . . ?
O1 Dy1 O4 90.50(4) . . ?
O1 Dy1 O4 90.50(4) . 3_665 ?
O1 Dy1 O4 90.50(4) . 2_655 ?
O2 Dy1 O1 180.0 . . ?
O2 Dy1 O3 89.24(4) . . ?
O2 Dy1 O3 89.24(4) . 3_665 ?
O2 Dy1 O3 89.24(4) . 2_655 ?
O2 Dy1 O4 89.50(4) . 3_665 ?
O2 Dy1 O4 89.50(4) . 2_655 ?
O2 Dy1 O4 89.50(4) . . ?
O3 Dy1 O3 119.982(2) 3_665 . ?
O3 Dy1 O3 119.983(3) 2_655 3_665 ?
O3 Dy1 O3 119.984(2) 2_655 . ?
O3 Dy1 O4 55.30(5) . 3_665 ?
O3 Dy1 O4 64.69(5) 3_665 3_665 ?
O3 Dy1 O4 175.14(6) 3_665 . ?
O3 Dy1 O4 64.69(5) . . ?
O3 Dy1 O4 175.14(6) . 2_655 ?
O3 Dy1 O4 175.14(6) 2_655 3_665 ?
O3 Dy1 O4 55.30(5) 3_665 2_655 ?
O3 Dy1 O4 55.30(5) 2_655 . ?
O3 Dy1 O4 64.69(5) 2_655 2_655 ?
O4 Dy1 O4 119.994(2) . 3_665 ?
O4 Dy1 O4 119.993(2) 2_655 3_665 ?
O4 Dy1 O4 119.990(1) . 2_655 ?
O1 P1 C15 111.13(8) . 3_665 ?
O1 P1 C15 111.13(8) . 2_655 ?
O1 P1 C15 111.13(8) . . ?
C15 P1 C15 107.77(9) 3_665 2_655 ?
C15 P1 C15 107.77(9) 3_665 . ?
C15 P1 C15 107.77(9) 2_655 . ?
P1 O1 Dy1 180.0 . . ?
O2 P2 C21 109.84(9) . 2_655 ?
O2 P2 C21 109.84(9) . 3_665 ?
O2 P2 C21 109.84(9) . . ?
C21 P2 C21 109.10(9) 2_655 . ?
C21 P2 C21 109.10(9) 2_655 3_665 ?
C21 P2 C21 109.10(9) 3_665 . ?
P2 O2 Dy1 180.0 . . ?
C3 O3 Dy1 123.42(14) . . ?
C3 O3 B3 131.06(19) . 3_665 ?
B3 O3 Dy1 104.92(14) 3_665 . ?
O3 C3 C6 114.1(2) . . ?
O3 C3 C9 125.3(2) . . ?
C9 C3 C6 120.6(2) . . ?
O4 B3 O3 94.58(19) . 2_655 ?
O5 B3 O3 114.2(2) . 2_655 ?
O5 B3 O4 114.6(2) . . ?
O5 B3 O6 106.8(2) . . ?
O6 B3 O3 113.4(2) . 2_655 ?
O6 B3 O4 113.2(2) . . ?
B3 O4 Dy1 104.99(14) . . ?
C6 O4 Dy1 123.01(14) . . ?
C6 O4 B3 131.35(19) . . ?
C27 O5 B3 105.8(2) . . ?
C39 O6 B3 106.1(2) . . ?
O4 C6 C3 114.5(2) . . ?
O4 C6 C42 124.7(2) . . ?
C42 C6 C3 120.8(2) . . ?
C3 C9 H9 120.5 . . ?
C3 C9 C24 119.0(2) . . ?
C24 C9 H9 120.5 . . ?
C15 C12 H12 120.3 . . ?
C33 C12 H12 120.3 . . ?
C33 C12 C15 119.5(3) . . ?
C12 C15 P1 119.1(2) . . ?
C18 C15 P1 121.3(2) . . ?
C18 C15 C12 119.6(2) . . ?
C15 C18 H18 120.0 . . ?
C51 C18 C15 120.0(3) . . ?
C51 C18 H18 120.0 . . ?
C36 C21 P2 122.6(2) . . ?
C36 C21 C45 118.9(3) . . ?
C45 C21 P2 118.4(2) . . ?
C9 C24 H24 119.8 . . ?
C30 C24 C9 120.5(2) . . ?
C30 C24 H24 119.8 . . ?
O5 C27 C39 110.6(2) . . ?
O5 C27 C57 128.1(3) . . ?
C39 C27 C57 121.3(3) . . ?
C24 C30 H30 119.6 . . ?
C24 C30 C42 120.8(3) . . ?
C42 C30 H30 119.6 . . ?
C12 C33 H33 119.6 . . ?
C12 C33 C54 120.8(3) . . ?
C54 C33 H33 119.6 . . ?
C21 C36 H36 119.9 . . ?
C21 C36 C48 120.1(3) . . ?
C48 C36 H36 119.9 . . ?
O6 C39 C27 110.6(2) . . ?
O6 C39 C66 127.4(3) . . ?
C27 C39 C66 122.0(3) . . ?
C6 C42 C30 118.4(2) . . ?
C6 C42 H42 120.8 . . ?
C30 C42 H42 120.8 . . ?
C21 C45 H45 119.8 . . ?
C63 C45 C21 120.4(3) . . ?
C63 C45 H45 119.8 . . ?
C36 C48 H48 119.9 . . ?
C60 C48 C36 120.3(3) . . ?
C60 C48 H48 119.9 . . ?
C18 C51 H51 119.9 . . ?
C54 C51 C18 120.2(3) . . ?
C54 C51 H51 119.9 . . ?
C33 C54 H54 120.0 . . ?
C51 C54 C33 119.9(3) . . ?
C51 C54 H54 120.0 . . ?
C27 C57 H57 122.0 . . ?
C27 C57 C69 116.1(4) . . ?
C69 C57 H57 122.0 . . ?
C48 C60 H60 119.8 . . ?
C48 C60 C63 120.4(3) . . ?
C63 C60 H60 119.8 . . ?
C45 C63 C60 119.8(4) . . ?
C45 C63 H63 120.1 . . ?
C60 C63 H63 120.1 . . ?
C39 C66 H66 121.6 . . ?
C39 C66 C72 116.9(4) . . ?
C72 C66 H66 121.6 . . ?
C57 C69 H69 118.6 . . ?
C72 C69 C57 122.7(3) . . ?
C72 C69 H69 118.6 . . ?
C66 C72 H72 119.5 . . ?
C69 C72 C66 121.0(4) . . ?
C69 C72 H72 119.5 . . ?

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
Dy1 O3 C3 C6 4.9(3) . . . . ?
Dy1 O3 C3 C9 -175.78(18) . . . . ?
Dy1 O4 C6 C3 -3.1(3) . . . . ?
Dy1 O4 C6 C42 176.67(19) . . . . ?
P1 C15 C18 C51 -178.3(2) . . . . ?
O1 P1 C15 C12 36.2(2) . . . . ?
O1 P1 C15 C18 -144.95(19) . . . . ?
P2 C21 C36 C48 -176.1(3) . . . . ?
P2 C21 C45 C63 176.7(3) . . . . ?
O2 P2 C21 C36 137.7(2) . . . . ?
O2 P2 C21 C45 -39.6(3) . . . . ?
O3 C3 C6 O4 -1.1(3) . . . . ?
O3 C3 C6 C42 179.1(2) . . . . ?
O3 C3 C9 C24 -179.6(2) . . . . ?
O3 B3 O4 Dy1 4.06(17) 2_655 . . . ?
O3 B3 O4 C6 174.8(2) 2_655 . . . ?
O3 B3 O5 C27 123.1(2) 2_655 . . . ?
O3 B3 O6 C39 -123.6(2) 2_655 . . . ?
C3 C6 C42 C30 0.4(4) . . . . ?
C3 C9 C24 C30 0.7(4) . . . . ?
B3 O3 C3 C6 174.6(2) 3_665 . . . ?
B3 O3 C3 C9 -6.1(4) 3_665 . . . ?
B3 O4 C6 C3 -172.4(2) . . . . ?
B3 O4 C6 C42 7.3(4) . . . . ?
B3 O5 C27 C39 2.0(3) . . . . ?
B3 O5 C27 C57 -176.5(3) . . . . ?
B3 O6 C39 C27 -2.0(3) . . . . ?
B3 O6 C39 C66 177.5(3) . . . . ?
O4 B3 O5 C27 -129.3(2) . . . . ?
O4 B3 O6 C39 130.2(2) . . . . ?
O4 C6 C42 C30 -179.4(2) . . . . ?
O5 B3 O4 Dy1 -115.25(19) . . . . ?
O5 B3 O4 C6 55.5(3) . . . . ?
O5 B3 O6 C39 3.1(3) . . . . ?
O5 C27 C39 O6 0.0(3) . . . . ?
O5 C27 C39 C66 -179.5(3) . . . . ?
O5 C27 C57 C69 178.7(3) . . . . ?
O6 B3 O4 Dy1 121.97(18) . . . . ?
O6 B3 O4 C6 -67.3(3) . . . . ?
O6 B3 O5 C27 -3.1(3) . . . . ?
O6 C39 C66 C72 -178.7(3) . . . . ?
C6 C3 C9 C24 -0.3(4) . . . . ?
C9 C3 C6 O4 179.6(2) . . . . ?
C9 C3 C6 C42 -0.2(4) . . . . ?
C9 C24 C30 C42 -0.5(4) . . . . ?
C12 C15 C18 C51 0.5(4) . . . . ?
C12 C33 C54 C51 0.1(5) . . . . ?
C15 P1 C15 C12 158.2(2) 3_665 . . . ?
C15 P1 C15 C12 -85.8(3) 2_655 . . . ?
C15 P1 C15 C18 93.08(17) 2_655 . . . ?
C15 P1 C15 C18 -23.0(2) 3_665 . . . ?
C15 C12 C33 C54 -0.3(5) . . . . ?
C15 C18 C51 C54 -0.7(4) . . . . ?
C18 C51 C54 C33 0.3(5) . . . . ?
C21 P2 C21 C36 -101.8(2) 2_655 . . . ?
C21 P2 C21 C36 17.3(3) 3_665 . . . ?
C21 P2 C21 C45 80.9(3) 2_655 . . . ?
C21 P2 C21 C45 -160.0(2) 3_665 . . . ?
C21 C36 C48 C60 -0.6(6) . . . . ?
C21 C45 C63 C60 -0.5(7) . . . . ?
C24 C30 C42 C6 0.0(4) . . . . ?
C27 C39 C66 C72 0.6(4) . . . . ?
C27 C57 C69 C72 0.5(5) . . . . ?
C33 C12 C15 P1 178.8(2) . . . . ?
C33 C12 C15 C18 0.0(4) . . . . ?
C36 C21 C45 C63 -0.7(5) . . . . ?
C36 C48 C60 C63 -0.6(6) . . . . ?
C39 C27 C57 C69 0.2(4) . . . . ?
C39 C66 C72 C69 0.1(5) . . . . ?
C45 C21 C36 C48 1.3(5) . . . . ?
C48 C60 C63 C45 1.2(7) . . . . ?
C57 C27 C39 O6 178.7(2) . . . . ?
C57 C27 C39 C66 -0.8(4) . . . . ?
C57 C69 C72 C66 -0.6(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 0.000 110.8 0.0 ?
2 -0.041 0.249 0.194 22.3 0.0 ?
3 -0.043 0.374 0.527 22.3 0.0 ?
4 0.084 0.377 0.860 22.3 0.0 ?
5 0.043 0.626 0.473 22.3 0.0 ?
6 -0.084 0.623 0.140 22.3 0.0 ?
7 0.041 0.751 0.806 22.3 0.0 ?
8 0.249 0.290 0.806 22.3 0.0 ?
9 0.333 0.667 0.667 110.8 0.0 ?
10 0.293 0.916 0.860 22.3 0.0 ?
11 0.290 0.041 0.194 22.3 0.0 ?
12 0.374 0.417 0.473 22.3 0.0 ?
13 0.417 0.043 0.527 22.3 0.0 ?
14 0.377 0.293 0.140 22.3 0.0 ?
15 0.583 0.957 0.473 22.3 0.0 ?
16 0.667 0.333 0.333 110.8 0.0 ?
17 0.626 0.583 0.527 22.3 0.0 ?
18 0.623 0.707 0.860 22.3 0.0 ?
19 0.707 0.084 0.140 22.3 0.0 ?
20 0.751 0.710 0.194 22.3 0.0 ?
21 0.710 0.959 0.806 22.3 0.0 ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2165282'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Zhu'
;CIAC
China
;
_audit_update_record             
;
2022-07-09 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Gd-B-Ph3PO
_chemical_formula_moiety         'B3 C72 Gd O14 P2, C7, 1[C7H8]'
_chemical_formula_sum            'C79 H62 B3 Gd O14 P2'
_chemical_formula_weight         1486.90
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2030(5)
_cell_length_b                   16.7770(6)
_cell_length_c                   18.4196(7)
_cell_angle_alpha                79.004(2)
_cell_angle_beta                 69.4470(10)
_cell_angle_gamma                71.9180(10)
_cell_volume                     3890.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13158
_reflns_number_total             14212
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         14212
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.094
_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)+(0.0272P)²+2.5616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0647
_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
2. Rigid bond restraints
 C76, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C79 \\sim C76 \\sim C71 \\sim C78 \\sim C77 \\sim C73 \\sim C75: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C14(H14), C16(H16), C21(H21), C23(H23), C24(H24),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73), C74(H74), C75(H75), C77(H77), C78(H78)
4.b Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C)
;
_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 0.26561(2) 0.27924(2) 0.79391(2) 0.02323(4) Uani 1 1 d . . . . .
P1 P 0.53465(4) 0.26786(4) 0.79400(3) 0.02852(12) Uani 1 1 d . . . . .
P2 P 0.00362(4) 0.28081(4) 0.78944(4) 0.03067(13) Uani 1 1 d . . . . .
O8 O 0.34921(12) 0.21925(10) 0.67229(9) 0.0303(3) Uani 1 1 d . . . . .
O7 O 0.32306(12) 0.13158(9) 0.77885(9) 0.0298(3) Uani 1 1 d . . . . .
O5 O 0.20380(12) 0.32786(9) 0.91866(9) 0.0310(3) Uani 1 1 d . . . . .
O4 O 0.20378(12) 0.42751(9) 0.79635(8) 0.0292(3) Uani 1 1 d . . . . .
O14 O 0.30086(12) 0.23984(10) 1.00647(9) 0.0324(3) Uani 1 1 d . . . . .
O13 O 0.12490(12) 0.24453(10) 1.03783(9) 0.0326(3) Uani 1 1 d . . . . .
O10 O 0.38363(12) 0.06973(10) 0.65253(10) 0.0349(4) Uani 1 1 d . . . . .
O6 O 0.24678(12) 0.19078(9) 0.91294(9) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.42870(12) 0.26837(10) 0.79421(10) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.10734(12) 0.28632(11) 0.78943(10) 0.0381(4) Uani 1 1 d . . . . .
O9 O 0.50304(12) 0.10936(10) 0.68936(9) 0.0349(4) Uani 1 1 d . . . . .
O12 O 0.30982(12) 0.51682(10) 0.70442(9) 0.0348(4) Uani 1 1 d . . . . .
O11 O 0.16582(13) 0.50543(10) 0.67764(10) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.30291(12) 0.37678(10) 0.68442(9) 0.0338(4) Uani 1 1 d . . . . .
C1 C 0.17229(15) 0.41184(13) 0.93101(13) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.17084(16) 0.46652(14) 0.86372(12) 0.0270(4) Uani 1 1 d . . . . .
C3 C -0.09191(17) 0.38027(15) 0.80721(13) 0.0311(5) Uani 1 1 d . . . . .
C4 C 0.38768(17) 0.26693(15) 0.60518(13) 0.0300(5) Uani 1 1 d . . . . .
C5 C 0.36017(17) 0.35327(15) 0.61087(13) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.48050(19) 0.01420(15) 0.62920(14) 0.0353(5) Uani 1 1 d . . . . .
C7 C 0.39277(19) 0.40753(16) 0.54715(14) 0.0378(5) Uani 1 1 d . . . . .
H7 H 0.374069 0.466336 0.551447 0.045 Uiso 1 1 calc R U . . .
C8 C 0.33749(17) 0.07389(14) 0.84051(13) 0.0300(5) Uani 1 1 d . . . . .
C9 C 0.14320(17) 0.44288(15) 1.00196(13) 0.0323(5) Uani 1 1 d . . . . .
H9 H 0.145595 0.405741 1.047571 0.039 Uiso 1 1 calc R U . . .
C10 C 0.13621(19) 0.55235(15) 0.86793(14) 0.0366(5) Uani 1 1 d . . . . .
H10 H 0.133084 0.589606 0.822496 0.044 Uiso 1 1 calc R U . . .
C11 C 0.62003(17) 0.16342(15) 0.79316(14) 0.0331(5) Uani 1 1 d . . . . .
C12 C 0.17764(19) 0.58456(15) 0.65526(14) 0.0359(5) Uani 1 1 d . . . . .
C13 C 0.55095(19) 0.03787(16) 0.65179(14) 0.0360(5) Uani 1 1 d . . . . .
C14 C 0.38835(19) -0.01026(15) 0.83424(15) 0.0374(5) Uani 1 1 d . . . . .
H14 H 0.414828 -0.032427 0.785074 0.045 Uiso 1 1 calc R U . . .
C15 C 0.15081(18) 0.23775(14) 1.10397(13) 0.0327(5) Uani 1 1 d . . . . .
C16 C 0.11024(19) 0.52965(15) 1.00554(14) 0.0364(5) Uani 1 1 d . . . . .
H16 H 0.090512 0.551889 1.054051 0.044 Uiso 1 1 calc R U . . .
C17 C 0.52434(16) 0.31033(14) 0.87970(13) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.25537(19) 0.23429(14) 1.08522(13) 0.0327(5) Uani 1 1 d . . . . .
C19 C 0.29615(17) 0.10634(14) 0.91330(13) 0.0299(5) Uani 1 1 d . . . . .
C20 C 0.59787(17) 0.32845(15) 0.71012(14) 0.0339(5) Uani 1 1 d . . . . .
C21 C 0.1058(2) 0.58366(15) 0.93983(14) 0.0393(6) Uani 1 1 d . . . . .
H21 H 0.081937 0.642728 0.943483 0.047 Uiso 1 1 calc R U . . .
C22 C 0.26221(19) 0.59196(15) 0.67221(13) 0.0352(5) Uani 1 1 d . . . . .
C23 C 0.4489(2) 0.23419(17) 0.53472(14) 0.0406(6) Uani 1 1 d . . . . .
H23 H 0.468308 0.175345 0.530403 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5798(2) 0.09742(16) 0.83695(16) 0.0410(6) Uani 1 1 d . . . . .
H24 H 0.508017 0.107936 0.866529 0.049 Uiso 1 1 calc R U . . .
C25 C 0.01449(18) 0.25203(15) 0.69746(14) 0.0355(5) Uani 1 1 d . . . . .
C26 C 0.44467(19) 0.38274(17) 0.90311(15) 0.0408(6) Uani 1 1 d . . . . .
H26 H 0.398836 0.408947 0.873195 0.049 Uiso 1 1 calc R U . . .
C27 C -0.04176(18) 0.20430(16) 0.86503(15) 0.0373(5) Uani 1 1 d . . . . .
C28 C -0.05898(19) 0.45383(16) 0.78127(14) 0.0384(6) Uani 1 1 d . . . . .
H28 H 0.012519 0.450878 0.754667 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4006(2) -0.06229(16) 0.90031(16) 0.0445(6) Uani 1 1 d . . . . .
H29 H 0.435979 -0.120269 0.896229 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3078(2) 0.05403(15) 0.97896(14) 0.0388(6) Uani 1 1 d . . . . .
H30 H 0.279283 0.075547 1.028506 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3616(2) -0.03047(16) 0.97207(16) 0.0460(6) Uani 1 1 d . . . . .
H31 H 0.371523 -0.066394 1.016833 0.055 Uiso 1 1 calc R U . . .
C32 C -0.19673(18) 0.38541(17) 0.84624(15) 0.0395(6) Uani 1 1 d . . . . .
H32 H -0.219339 0.335483 0.864853 0.047 Uiso 1 1 calc R U . . .
B1 B 0.21900(19) 0.25012(16) 0.97321(14) 0.0282(5) Uani 1 1 d . . . . .
C33 C 0.59065(19) 0.27213(16) 0.92400(14) 0.0364(5) Uani 1 1 d . . . . .
H33 H 0.644850 0.222626 0.908599 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0872(2) 0.23554(16) 1.18010(15) 0.0463(6) Uani 1 1 d . . . . .
H34 H 0.015213 0.239081 1.193045 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5096(2) -0.05604(17) 0.59065(15) 0.0450(6) Uani 1 1 d . . . . .
H35 H 0.461434 -0.071282 0.574506 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3009(2) 0.22693(16) 1.14200(16) 0.0461(6) Uani 1 1 d . . . . .
H36 H 0.372651 0.224409 1.128972 0.055 Uiso 1 1 calc R U . . .
C37 C -0.26808(19) 0.46335(18) 0.85794(16) 0.0450(6) Uani 1 1 d . . . . .
H37 H -0.339922 0.466917 0.883613 0.054 Uiso 1 1 calc R U . . .
C38 C 0.72470(19) 0.14753(17) 0.74955(17) 0.0434(6) Uani 1 1 d . . . . .
H38 H 0.752507 0.191914 0.718181 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1173(2) 0.65199(17) 0.62105(16) 0.0480(7) Uani 1 1 d . . . . .
H39 H 0.060317 0.646680 0.608393 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6820(2) -0.0820(2) 0.59951(18) 0.0580(8) Uani 1 1 d . . . . .
H40 H 0.751463 -0.116568 0.589677 0.070 Uiso 1 1 calc R U . . .
C41 C -0.0942(2) 0.15199(18) 0.85538(18) 0.0495(7) Uani 1 1 d . . . . .
H41 H -0.105711 0.155057 0.807014 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4324(2) 0.41619(19) 0.96945(17) 0.0504(7) Uani 1 1 d . . . . .
H42 H 0.378365 0.465703 0.985082 0.061 Uiso 1 1 calc R U . . .
C43 C 0.64414(19) 0.38766(15) 0.71636(16) 0.0401(6) Uani 1 1 d . . . . .
H43 H 0.639346 0.399205 0.766248 0.048 Uiso 1 1 calc R U . . .
C44 C -0.0643(2) 0.28251(19) 0.66429(16) 0.0481(7) Uani 1 1 d . . . . .
H44 H -0.127449 0.320411 0.690617 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6049(2) 0.3129(2) 0.63664(16) 0.0533(7) Uani 1 1 d . . . . .
H45 H 0.573718 0.272585 0.631573 0.064 Uiso 1 1 calc R U . . .
C46 C 0.4983(2) 0.3781(2) 1.01340(16) 0.0513(7) Uani 1 1 d . . . . .
H46 H 0.489149 0.401339 1.059376 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6442(2) 0.01648(17) 0.83748(18) 0.0504(7) Uani 1 1 d . . . . .
H47 H 0.616294 -0.028608 0.866984 0.060 Uiso 1 1 calc R U . . .
C48 C 0.5774(2) 0.30661(19) 0.99099(16) 0.0482(7) Uani 1 1 d . . . . .
H48 H 0.622910 0.280878 1.021271 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4811(2) 0.28940(18) 0.47071(15) 0.0501(7) Uani 1 1 d . . . . .
H49 H 0.522853 0.267830 0.422088 0.060 Uiso 1 1 calc R U . . .
C50 C -0.2351(2) 0.53577(17) 0.83243(16) 0.0454(6) Uani 1 1 d . . . . .
H50 H -0.284091 0.589205 0.840941 0.054 Uiso 1 1 calc R U . . .
C51 C 0.2869(2) 0.66726(17) 0.65861(16) 0.0499(7) Uani 1 1 d . . . . .
H51 H 0.343566 0.672752 0.671500 0.060 Uiso 1 1 calc R U . . .
C52 C -0.1310(2) 0.53078(17) 0.79456(16) 0.0457(6) Uani 1 1 d . . . . .
H52 H -0.108695 0.580954 0.777435 0.055 Uiso 1 1 calc R U . . .
C53 C 0.4537(2) 0.37482(18) 0.47616(15) 0.0478(7) Uani 1 1 d . . . . .
H53 H 0.476332 0.411496 0.431511 0.057 Uiso 1 1 calc R U . . .
C54 C 0.6975(2) 0.43005(18) 0.64959(18) 0.0547(7) Uani 1 1 d . . . . .
H54 H 0.729525 0.470145 0.653968 0.066 Uiso 1 1 calc R U . . .
C55 C 0.6522(2) -0.00917(19) 0.63776(16) 0.0503(7) Uani 1 1 d . . . . .
H55 H 0.700415 0.006828 0.653282 0.060 Uiso 1 1 calc R U . . .
B2 B 0.3940(2) 0.12961(17) 0.69564(15) 0.0306(5) Uani 1 1 d . . . . .
C56 C 0.7484(2) 0.00091(18) 0.79549(19) 0.0544(8) Uani 1 1 d . . . . .
H56 H 0.792624 -0.054695 0.796407 0.065 Uiso 1 1 calc R U . . .
C57 C 0.6129(2) -0.10438(19) 0.57599(17) 0.0548(7) Uani 1 1 d . . . . .
H57 H 0.635646 -0.153509 0.549335 0.066 Uiso 1 1 calc R U . . .
C58 C 0.1339(3) 0.22779(17) 1.23755(16) 0.0586(9) Uani 1 1 d . . . . .
H58 H 0.092621 0.225559 1.290780 0.070 Uiso 1 1 calc R U . . .
C59 C 0.1067(2) 0.1968(2) 0.65829(19) 0.0604(9) Uani 1 1 d . . . . .
H59 H 0.161527 0.174374 0.680653 0.072 Uiso 1 1 calc R U . . .
C60 C 0.2376(3) 0.22336(17) 1.21903(17) 0.0567(8) Uani 1 1 d . . . . .
H60 H 0.266624 0.217735 1.259579 0.068 Uiso 1 1 calc R U . . .
C61 C 0.7038(2) 0.4140(2) 0.57759(18) 0.0611(9) Uani 1 1 d . . . . .
H61 H 0.740487 0.442899 0.532154 0.073 Uiso 1 1 calc R U . . .
C62 C 0.2257(3) 0.73525(19) 0.6252(2) 0.0647(9) Uani 1 1 d . . . . .
H62 H 0.240759 0.788390 0.615361 0.078 Uiso 1 1 calc R U . . .
C63 C 0.6574(2) 0.3563(2) 0.57079(17) 0.0650(9) Uani 1 1 d . . . . .
H63 H 0.661287 0.346007 0.520699 0.078 Uiso 1 1 calc R U . . .
B3 B 0.2466(2) 0.46079(17) 0.71335(15) 0.0305(5) Uani 1 1 d . . . . .
C64 C 0.7885(2) 0.06598(18) 0.7523(2) 0.0549(8) Uani 1 1 d . . . . .
H64 H 0.860660 0.055117 0.723825 0.066 Uiso 1 1 calc R U . . .
C65 C -0.0239(3) 0.1990(2) 0.93549(18) 0.0627(8) Uani 1 1 d . . . . .
H65 H 0.012188 0.234723 0.942234 0.075 Uiso 1 1 calc R U . . .
C66 C 0.1179(3) 0.1747(3) 0.5867(2) 0.0784(11) Uani 1 1 d . . . . .
H66 H 0.181420 0.137897 0.559350 0.094 Uiso 1 1 calc R U . . .
C67 C -0.0528(2) 0.2589(2) 0.59354(19) 0.0641(9) Uani 1 1 d . . . . .
H67 H -0.108149 0.279742 0.571637 0.077 Uiso 1 1 calc R U . . .
C68 C 0.0384(3) 0.2053(2) 0.5547(2) 0.0711(10) Uani 1 1 d . . . . .
H68 H 0.046648 0.189278 0.505617 0.085 Uiso 1 1 calc R U . . .
C69 C -0.1297(3) 0.0953(2) 0.9161(2) 0.0669(9) Uani 1 1 d . . . . .
H69 H -0.165963 0.059607 0.909478 0.080 Uiso 1 1 calc R U . . .
C70 C 0.1439(3) 0.7275(2) 0.6062(2) 0.0653(9) Uani 1 1 d . . . . .
H70 H 0.104784 0.775031 0.582204 0.078 Uiso 1 1 calc R U . . .
C71 C 0.4568(5) 0.7616(3) 0.7628(3) 0.0942(12) Uani 1 1 d . U . . .
H71 H 0.482693 0.809487 0.740238 0.113 Uiso 1 1 calc R U . . .
C72 C -0.1131(3) 0.0904(2) 0.9856(2) 0.0777(11) Uani 1 1 d . . . . .
H72 H -0.138614 0.051828 1.027380 0.093 Uiso 1 1 calc R U . . .
C73 C 0.3782(4) 0.6291(3) 0.8274(3) 0.0889(11) Uani 1 1 d . U . . .
H73 H 0.348335 0.583491 0.851463 0.107 Uiso 1 1 calc R U . . .
C74 C -0.0590(3) 0.1416(3) 0.9957(2) 0.0829(12) Uani 1 1 d . . . . .
H74 H -0.046106 0.137079 1.043799 0.100 Uiso 1 1 calc R U . . .
C75 C 0.4786(4) 0.6120(3) 0.7795(3) 0.0906(11) Uani 1 1 d . U . . .
H75 H 0.518463 0.555855 0.769742 0.109 Uiso 1 1 calc R U . . .
C76 C 0.5211(4) 0.6811(3) 0.7447(3) 0.0943(11) Uani 1 1 d . U . . .
C77 C 0.3189(5) 0.7087(3) 0.8423(3) 0.1017(12) Uani 1 1 d . U . . .
H77 H 0.248469 0.718556 0.874949 0.122 Uiso 1 1 calc R U . . .
C78 C 0.3608(5) 0.7717(3) 0.8107(3) 0.1169(14) Uani 1 1 d . U . . .
H78 H 0.320088 0.827036 0.822871 0.140 Uiso 1 1 calc R U . . .
C79 C 0.6220(5) 0.6675(4) 0.6935(4) 0.1339(19) Uani 1 1 d . U . . .
H79A H 0.625592 0.645269 0.646867 0.201 Uiso 1 1 calc R U . . .
H79B H 0.670032 0.626928 0.718824 0.201 Uiso 1 1 calc R U . . .
H79C H 0.641696 0.720830 0.678706 0.201 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 2.3858(14) . ?
Gd1 O7 2.3933(15) . ?
Gd1 O5 2.3602(15) . ?
Gd1 O4 2.3707(15) . ?
Gd1 O6 2.3820(15) . ?
Gd1 O1 2.2682(15) . ?
Gd1 O2 2.2440(15) . ?
Gd1 O3 2.3569(15) . ?
Gd1 B1 3.104(3) . ?
Gd1 B2 3.079(3) . ?
Gd1 B3 3.098(3) . ?
P1 O1 1.5010(16) . ?
P1 C11 1.794(2) . ?
P1 C17 1.795(2) . ?
P1 C20 1.794(2) . ?
P2 O2 1.5043(16) . ?
P2 C3 1.795(2) . ?
P2 C25 1.791(2) . ?
P2 C27 1.790(3) . ?
O8 C4 1.373(3) . ?
O8 B2 1.484(3) . ?
O7 C8 1.375(3) . ?
O7 B2 1.510(3) . ?
O5 C1 1.377(3) . ?
O5 B1 1.495(3) . ?
O4 C2 1.378(3) . ?
O4 B3 1.500(3) . ?
O14 C18 1.363(3) . ?
O14 B1 1.446(3) . ?
O13 C15 1.367(3) . ?
O13 B1 1.459(3) . ?
O10 C6 1.374(3) . ?
O10 B2 1.463(3) . ?
O6 C19 1.372(3) . ?
O6 B1 1.500(3) . ?
O9 C13 1.364(3) . ?
O9 B2 1.445(3) . ?
O12 C22 1.366(3) . ?
O12 B3 1.442(3) . ?
O11 C12 1.357(3) . ?
O11 B3 1.455(3) . ?
O3 C5 1.372(3) . ?
O3 B3 1.482(3) . ?
C1 C2 1.397(3) . ?
C1 C9 1.377(3) . ?
C2 C10 1.377(3) . ?
C3 C28 1.395(3) . ?
C3 C32 1.390(3) . ?
C4 C5 1.393(3) . ?
C4 C23 1.388(3) . ?
C5 C7 1.376(3) . ?
C6 C13 1.391(3) . ?
C6 C35 1.369(3) . ?
C7 H7 0.9500 . ?
C7 C53 1.394(3) . ?
C8 C14 1.378(3) . ?
C8 C19 1.402(3) . ?
C9 H9 0.9500 . ?
C9 C16 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C21 1.393(3) . ?
C11 C24 1.390(4) . ?
C11 C38 1.387(3) . ?
C12 C22 1.388(3) . ?
C12 C39 1.384(4) . ?
C13 C55 1.368(4) . ?
C14 H14 0.9500 . ?
C14 C29 1.386(4) . ?
C15 C18 1.386(3) . ?
C15 C34 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C21 1.375(4) . ?
C17 C26 1.395(3) . ?
C17 C33 1.389(3) . ?
C18 C36 1.380(3) . ?
C19 C30 1.380(3) . ?
C20 C43 1.391(3) . ?
C20 C45 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C51 1.369(3) . ?
C23 H23 0.9500 . ?
C23 C49 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C47 1.382(4) . ?
C25 C44 1.375(4) . ?
C25 C59 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C42 1.375(4) . ?
C27 C41 1.384(3) . ?
C27 C65 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C52 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C37 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C48 1.391(4) . ?
C34 H34 0.9500 . ?
C34 C58 1.401(4) . ?
C35 H35 0.9500 . ?
C35 C57 1.396(4) . ?
C36 H36 0.9500 . ?
C36 C60 1.390(4) . ?
C37 H37 0.9500 . ?
C37 C50 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C64 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C70 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C55 1.403(4) . ?
C40 C57 1.371(4) . ?
C41 H41 0.9500 . ?
C41 C69 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C46 1.380(4) . ?
C43 H43 0.9500 . ?
C43 C54 1.393(4) . ?
C44 H44 0.9500 . ?
C44 C67 1.375(4) . ?
C45 H45 0.9500 . ?
C45 C63 1.386(4) . ?
C46 H46 0.9500 . ?
C46 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C56 1.375(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C53 1.377(4) . ?
C50 H50 0.9500 . ?
C50 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C51 C62 1.388(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C61 1.370(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C64 1.373(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C60 1.370(5) . ?
C59 H59 0.9500 . ?
C59 C66 1.379(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C63 1.375(5) . ?
C62 H62 0.9500 . ?
C62 C70 1.374(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C74 1.381(5) . ?
C66 H66 0.9500 . ?
C66 C68 1.371(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C72 1.365(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C76 1.400(6) . ?
C71 C78 1.317(7) . ?
C72 H72 0.9500 . ?
C72 C74 1.390(5) . ?
C73 H73 0.9500 . ?
C73 C75 1.361(6) . ?
C73 C77 1.359(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.414(6) . ?
C76 C79 1.388(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.312(7) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Gd1 O7 55.06(5) . . ?
O8 Gd1 B1 146.77(6) . . ?
O8 Gd1 B2 28.03(6) . . ?
O8 Gd1 B3 92.15(6) . . ?
O7 Gd1 B1 92.97(6) . . ?
O7 Gd1 B2 28.70(6) . . ?
O7 Gd1 B3 147.22(6) . . ?
O5 Gd1 O8 172.12(5) . . ?
O5 Gd1 O7 120.63(5) . . ?
O5 Gd1 O4 64.85(5) . . ?
O5 Gd1 O6 55.33(5) . . ?
O5 Gd1 B1 27.72(6) . . ?
O5 Gd1 B2 145.88(6) . . ?
O5 Gd1 B3 91.90(6) . . ?
O4 Gd1 O8 119.88(5) . . ?
O4 Gd1 O7 173.80(5) . . ?
O4 Gd1 O6 119.88(5) . . ?
O4 Gd1 B1 92.57(6) . . ?
O4 Gd1 B2 147.11(6) . . ?
O4 Gd1 B3 28.02(6) . . ?
O6 Gd1 O8 120.23(5) . . ?
O6 Gd1 O7 65.36(5) . . ?
O6 Gd1 B1 27.98(6) . . ?
O6 Gd1 B2 92.55(6) . . ?
O6 Gd1 B3 147.22(6) . . ?
O1 Gd1 O8 85.89(5) . . ?
O1 Gd1 O7 86.87(5) . . ?
O1 Gd1 O5 87.28(6) . . ?
O1 Gd1 O4 96.55(6) . . ?
O1 Gd1 O6 86.65(6) . . ?
O1 Gd1 O3 84.67(6) . . ?
O1 Gd1 B1 83.24(6) . . ?
O1 Gd1 B2 78.80(6) . . ?
O1 Gd1 B3 91.11(6) . . ?
O2 Gd1 O8 91.70(6) . . ?
O2 Gd1 O7 91.27(6) . . ?
O2 Gd1 O5 95.09(6) . . ?
O2 Gd1 O4 85.15(6) . . ?
O2 Gd1 O6 94.08(6) . . ?
O2 Gd1 O1 177.52(6) . . ?
O2 Gd1 O3 94.85(6) . . ?
O2 Gd1 B1 98.51(6) . . ?
O2 Gd1 B2 98.79(6) . . ?
O2 Gd1 B3 89.56(7) . . ?
O3 Gd1 O8 65.09(5) . . ?
O3 Gd1 O7 119.97(5) . . ?
O3 Gd1 O5 118.14(5) . . ?
O3 Gd1 O4 55.49(5) . . ?
O3 Gd1 O6 169.46(5) . . ?
O3 Gd1 B1 144.10(6) . . ?
O3 Gd1 B2 91.62(6) . . ?
O3 Gd1 B3 27.48(6) . . ?
B2 Gd1 B1 118.76(7) . . ?
B2 Gd1 B3 119.09(7) . . ?
B3 Gd1 B1 119.30(7) . . ?
O1 P1 C11 112.02(10) . . ?
O1 P1 C17 110.23(10) . . ?
O1 P1 C20 111.90(10) . . ?
C11 P1 C17 107.34(11) . . ?
C11 P1 C20 106.66(11) . . ?
C20 P1 C17 108.47(11) . . ?
O2 P2 C3 110.49(10) . . ?
O2 P2 C25 110.40(10) . . ?
O2 P2 C27 110.19(11) . . ?
C25 P2 C3 108.69(11) . . ?
C27 P2 C3 107.74(11) . . ?
C27 P2 C25 109.27(12) . . ?
C4 O8 Gd1 121.00(13) . . ?
C4 O8 B2 128.09(17) . . ?
B2 O8 Gd1 102.91(12) . . ?
C8 O7 Gd1 120.45(13) . . ?
C8 O7 B2 126.67(17) . . ?
B2 O7 Gd1 101.73(12) . . ?
C1 O5 Gd1 123.41(13) . . ?
C1 O5 B1 131.24(17) . . ?
B1 O5 Gd1 105.02(12) . . ?
C2 O4 Gd1 122.58(13) . . ?
C2 O4 B3 129.55(17) . . ?
B3 O4 Gd1 104.06(12) . . ?
C18 O14 B1 106.17(17) . . ?
C15 O13 B1 105.70(17) . . ?
C6 O10 B2 105.88(17) . . ?
C19 O6 Gd1 120.72(13) . . ?
C19 O6 B1 129.75(18) . . ?
B1 O6 Gd1 103.85(12) . . ?
P1 O1 Gd1 175.94(11) . . ?
P2 O2 Gd1 173.64(11) . . ?
C13 O9 B2 106.52(17) . . ?
C22 O12 B3 105.77(18) . . ?
C12 O11 B3 105.89(18) . . ?
C5 O3 Gd1 123.11(13) . . ?
C5 O3 B3 131.43(18) . . ?
B3 O3 Gd1 105.32(13) . . ?
O5 C1 C2 114.03(18) . . ?
O5 C1 C9 125.4(2) . . ?
C9 C1 C2 120.6(2) . . ?
O4 C2 C1 114.84(18) . . ?
C10 C2 O4 124.8(2) . . ?
C10 C2 C1 120.4(2) . . ?
C28 C3 P2 118.55(17) . . ?
C32 C3 P2 121.73(19) . . ?
C32 C3 C28 119.7(2) . . ?
O8 C4 C5 115.67(19) . . ?
O8 C4 C23 124.1(2) . . ?
C23 C4 C5 120.2(2) . . ?
O3 C5 C4 114.21(19) . . ?
O3 C5 C7 124.8(2) . . ?
C7 C5 C4 120.9(2) . . ?
O10 C6 C13 109.9(2) . . ?
C35 C6 O10 128.3(2) . . ?
C35 C6 C13 121.7(2) . . ?
C5 C7 H7 120.5 . . ?
C5 C7 C53 118.9(2) . . ?
C53 C7 H7 120.5 . . ?
O7 C8 C14 124.5(2) . . ?
O7 C8 C19 115.15(19) . . ?
C14 C8 C19 120.4(2) . . ?
C1 C9 H9 120.6 . . ?
C1 C9 C16 118.7(2) . . ?
C16 C9 H9 120.6 . . ?
C2 C10 H10 120.5 . . ?
C2 C10 C21 119.0(2) . . ?
C21 C10 H10 120.5 . . ?
C24 C11 P1 119.00(18) . . ?
C38 C11 P1 121.30(19) . . ?
C38 C11 C24 119.7(2) . . ?
O11 C12 C22 110.3(2) . . ?
O11 C12 C39 128.2(2) . . ?
C39 C12 C22 121.5(2) . . ?
O9 C13 C6 110.5(2) . . ?
O9 C13 C55 128.2(2) . . ?
C55 C13 C6 121.3(2) . . ?
C8 C14 H14 120.3 . . ?
C8 C14 C29 119.4(2) . . ?
C29 C14 H14 120.3 . . ?
O13 C15 C18 110.31(19) . . ?
O13 C15 C34 128.2(2) . . ?
C34 C15 C18 121.5(2) . . ?
C9 C16 H16 119.6 . . ?
C21 C16 C9 120.9(2) . . ?
C21 C16 H16 119.6 . . ?
C26 C17 P1 118.15(18) . . ?
C33 C17 P1 122.20(18) . . ?
C33 C17 C26 119.6(2) . . ?
O14 C18 C15 110.5(2) . . ?
O14 C18 C36 127.9(2) . . ?
C36 C18 C15 121.6(2) . . ?
O6 C19 C8 115.57(19) . . ?
O6 C19 C30 124.5(2) . . ?
C30 C19 C8 119.9(2) . . ?
C43 C20 P1 121.82(19) . . ?
C45 C20 P1 119.0(2) . . ?
C45 C20 C43 119.1(2) . . ?
C10 C21 H21 119.8 . . ?
C16 C21 C10 120.4(2) . . ?
C16 C21 H21 119.8 . . ?
O12 C22 C12 110.4(2) . . ?
O12 C22 C51 128.3(2) . . ?
C51 C22 C12 121.3(2) . . ?
C4 C23 H23 120.8 . . ?
C49 C23 C4 118.4(2) . . ?
C49 C23 H23 120.8 . . ?
C11 C24 H24 120.0 . . ?
C47 C24 C11 120.0(3) . . ?
C47 C24 H24 120.0 . . ?
C44 C25 P2 122.69(18) . . ?
C44 C25 C59 119.0(2) . . ?
C59 C25 P2 118.3(2) . . ?
C17 C26 H26 120.0 . . ?
C42 C26 C17 120.1(2) . . ?
C42 C26 H26 120.0 . . ?
C41 C27 P2 122.2(2) . . ?
C41 C27 C65 119.9(3) . . ?
C65 C27 P2 117.9(2) . . ?
C3 C28 H28 120.3 . . ?
C52 C28 C3 119.5(2) . . ?
C52 C28 H28 120.3 . . ?
C14 C29 H29 119.7 . . ?
C31 C29 C14 120.5(2) . . ?
C31 C29 H29 119.7 . . ?
C19 C30 H30 120.2 . . ?
C19 C30 C31 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C31 C30 120.2(2) . . ?
C29 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C3 C32 H32 120.0 . . ?
C37 C32 C3 119.9(2) . . ?
C37 C32 H32 120.0 . . ?
O5 B1 Gd1 47.26(9) . . ?
O5 B1 O6 94.66(16) . . ?
O14 B1 Gd1 119.89(14) . . ?
O14 B1 O5 114.03(18) . . ?
O14 B1 O13 107.15(18) . . ?
O14 B1 O6 113.88(19) . . ?
O13 B1 Gd1 132.96(15) . . ?
O13 B1 O5 113.47(19) . . ?
O13 B1 O6 113.54(18) . . ?
O6 B1 Gd1 48.17(9) . . ?
C17 C33 H33 120.1 . . ?
C17 C33 C48 119.8(2) . . ?
C48 C33 H33 120.1 . . ?
C15 C34 H34 121.6 . . ?
C15 C34 C58 116.7(3) . . ?
C58 C34 H34 121.6 . . ?
C6 C35 H35 121.3 . . ?
C6 C35 C57 117.4(3) . . ?
C57 C35 H35 121.3 . . ?
C18 C36 H36 121.4 . . ?
C18 C36 C60 117.2(3) . . ?
C60 C36 H36 121.4 . . ?
C32 C37 H37 120.0 . . ?
C50 C37 C32 120.1(2) . . ?
C50 C37 H37 120.0 . . ?
C11 C38 H38 120.4 . . ?
C11 C38 C64 119.3(3) . . ?
C64 C38 H38 120.4 . . ?
C12 C39 H39 121.6 . . ?
C70 C39 C12 116.8(3) . . ?
C70 C39 H39 121.6 . . ?
C55 C40 H40 119.3 . . ?
C57 C40 H40 119.3 . . ?
C57 C40 C55 121.4(3) . . ?
C27 C41 H41 120.0 . . ?
C69 C41 C27 119.9(3) . . ?
C69 C41 H41 120.0 . . ?
C26 C42 H42 119.9 . . ?
C26 C42 C46 120.2(3) . . ?
C46 C42 H42 119.9 . . ?
C20 C43 H43 119.9 . . ?
C20 C43 C54 120.1(3) . . ?
C54 C43 H43 119.9 . . ?
C25 C44 H44 119.6 . . ?
C67 C44 C25 120.9(3) . . ?
C67 C44 H44 119.6 . . ?
C20 C45 H45 120.0 . . ?
C63 C45 C20 120.1(3) . . ?
C63 C45 H45 120.0 . . ?
C42 C46 H46 119.8 . . ?
C48 C46 C42 120.4(2) . . ?
C48 C46 H46 119.8 . . ?
C24 C47 H47 119.8 . . ?
C56 C47 C24 120.3(3) . . ?
C56 C47 H47 119.8 . . ?
C33 C48 H48 120.0 . . ?
C46 C48 C33 119.9(3) . . ?
C46 C48 H48 120.0 . . ?
C23 C49 H49 119.3 . . ?
C53 C49 C23 121.4(2) . . ?
C53 C49 H49 119.3 . . ?
C37 C50 H50 120.0 . . ?
C37 C50 C52 120.1(2) . . ?
C52 C50 H50 120.0 . . ?
C22 C51 H51 121.3 . . ?
C22 C51 C62 117.4(3) . . ?
C62 C51 H51 121.3 . . ?
C28 C52 C50 120.7(3) . . ?
C28 C52 H52 119.6 . . ?
C50 C52 H52 119.6 . . ?
C7 C53 H53 120.0 . . ?
C49 C53 C7 120.1(2) . . ?
C49 C53 H53 120.0 . . ?
C43 C54 H54 120.0 . . ?
C61 C54 C43 120.1(3) . . ?
C61 C54 H54 120.0 . . ?
C13 C55 C40 117.2(3) . . ?
C13 C55 H55 121.4 . . ?
C40 C55 H55 121.4 . . ?
O8 B2 Gd1 49.06(9) . . ?
O8 B2 O7 95.07(16) . . ?
O7 B2 Gd1 49.56(9) . . ?
O10 B2 Gd1 141.99(16) . . ?
O10 B2 O8 114.23(19) . . ?
O10 B2 O7 113.64(19) . . ?
O9 B2 Gd1 111.11(13) . . ?
O9 B2 O8 113.94(19) . . ?
O9 B2 O7 113.01(19) . . ?
O9 B2 O10 106.90(18) . . ?
C47 C56 H56 120.1 . . ?
C64 C56 C47 119.8(3) . . ?
C64 C56 H56 120.1 . . ?
C35 C57 H57 119.5 . . ?
C40 C57 C35 121.0(3) . . ?
C40 C57 H57 119.5 . . ?
C34 C58 H58 119.1 . . ?
C60 C58 C34 121.8(3) . . ?
C60 C58 H58 119.1 . . ?
C25 C59 H59 120.2 . . ?
C66 C59 C25 119.5(3) . . ?
C66 C59 H59 120.2 . . ?
C36 C60 H60 119.4 . . ?
C58 C60 C36 121.2(3) . . ?
C58 C60 H60 119.4 . . ?
C54 C61 H61 119.8 . . ?
C54 C61 C63 120.3(3) . . ?
C63 C61 H61 119.8 . . ?
C51 C62 H62 119.2 . . ?
C70 C62 C51 121.5(3) . . ?
C70 C62 H62 119.2 . . ?
C45 C63 H63 119.8 . . ?
C61 C63 C45 120.3(3) . . ?
C61 C63 H63 119.8 . . ?
O4 B3 Gd1 47.92(10) . . ?
O12 B3 Gd1 129.16(15) . . ?
O12 B3 O4 113.04(19) . . ?
O12 B3 O11 107.38(19) . . ?
O12 B3 O3 116.21(19) . . ?
O11 B3 Gd1 123.45(15) . . ?
O11 B3 O4 113.06(19) . . ?
O11 B3 O3 111.89(19) . . ?
O3 B3 Gd1 47.20(10) . . ?
O3 B3 O4 95.11(17) . . ?
C38 C64 H64 119.6 . . ?
C56 C64 C38 120.8(3) . . ?
C56 C64 H64 119.6 . . ?
C27 C65 H65 120.1 . . ?
C74 C65 C27 119.8(3) . . ?
C74 C65 H65 120.1 . . ?
C59 C66 H66 119.7 . . ?
C68 C66 C59 120.7(3) . . ?
C68 C66 H66 119.7 . . ?
C44 C67 H67 120.0 . . ?
C68 C67 C44 120.0(3) . . ?
C68 C67 H67 120.0 . . ?
C66 C68 H68 120.1 . . ?
C67 C68 C66 119.9(3) . . ?
C67 C68 H68 120.1 . . ?
C41 C69 H69 119.9 . . ?
C72 C69 C41 120.3(3) . . ?
C72 C69 H69 119.9 . . ?
C39 C70 H70 119.3 . . ?
C62 C70 C39 121.5(3) . . ?
C62 C70 H70 119.3 . . ?
C76 C71 H71 119.6 . . ?
C78 C71 H71 119.6 . . ?
C78 C71 C76 120.8(5) . . ?
C69 C72 H72 119.8 . . ?
C69 C72 C74 120.4(3) . . ?
C74 C72 H72 119.8 . . ?
C75 C73 H73 118.6 . . ?
C77 C73 H73 118.6 . . ?
C77 C73 C75 122.8(5) . . ?
C65 C74 C72 119.7(4) . . ?
C65 C74 H74 120.2 . . ?
C72 C74 H74 120.2 . . ?
C73 C75 H75 121.3 . . ?
C73 C75 C76 117.4(4) . . ?
C76 C75 H75 121.3 . . ?
C71 C76 C75 117.4(5) . . ?
C79 C76 C71 122.8(5) . . ?
C79 C76 C75 119.8(5) . . ?
C73 C77 H77 120.6 . . ?
C78 C77 C73 118.7(6) . . ?
C78 C77 H77 120.6 . . ?
C71 C78 H78 118.5 . . ?
C77 C78 C71 123.0(6) . . ?
C77 C78 H78 118.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O8 C4 C5 -9.8(2) . . . . ?
Gd1 O8 C4 C23 171.17(18) . . . . ?
Gd1 O8 B2 O7 20.11(15) . . . . ?
Gd1 O8 B2 O10 138.88(16) . . . . ?
Gd1 O8 B2 O9 -97.85(17) . . . . ?
Gd1 O7 C8 C14 -167.20(17) . . . . ?
Gd1 O7 C8 C19 12.7(2) . . . . ?
Gd1 O7 B2 O8 -19.95(15) . . . . ?
Gd1 O7 B2 O10 -139.20(16) . . . . ?
Gd1 O7 B2 O9 98.76(17) . . . . ?
Gd1 O5 C1 C2 5.6(2) . . . . ?
Gd1 O5 C1 C9 -174.83(16) . . . . ?
Gd1 O5 B1 O14 109.32(17) . . . . ?
Gd1 O5 B1 O13 -127.61(16) . . . . ?
Gd1 O5 B1 O6 -9.43(16) . . . . ?
Gd1 O4 C2 C1 -2.7(2) . . . . ?
Gd1 O4 C2 C10 178.68(17) . . . . ?
Gd1 O4 B3 O12 -122.73(17) . . . . ?
Gd1 O4 B3 O11 115.01(17) . . . . ?
Gd1 O4 B3 O3 -1.40(16) . . . . ?
Gd1 O6 C19 C8 -13.3(2) . . . . ?
Gd1 O6 C19 C30 165.91(18) . . . . ?
Gd1 O6 B1 O5 9.30(15) . . . . ?
Gd1 O6 B1 O14 -109.58(17) . . . . ?
Gd1 O6 B1 O13 127.42(16) . . . . ?
Gd1 O3 C5 C4 4.7(3) . . . . ?
Gd1 O3 C5 C7 -172.89(18) . . . . ?
Gd1 O3 B3 O4 1.42(16) . . . . ?
Gd1 O3 B3 O12 120.23(17) . . . . ?
Gd1 O3 B3 O11 -115.95(17) . . . . ?
P1 C11 C24 C47 -179.7(2) . . . . ?
P1 C11 C38 C64 178.4(2) . . . . ?
P1 C17 C26 C42 178.4(2) . . . . ?
P1 C17 C33 C48 -178.36(19) . . . . ?
P1 C20 C43 C54 176.4(2) . . . . ?
P1 C20 C45 C63 -177.1(2) . . . . ?
P2 C3 C28 C52 -179.8(2) . . . . ?
P2 C3 C32 C37 -179.2(2) . . . . ?
P2 C25 C44 C67 180.0(3) . . . . ?
P2 C25 C59 C66 -178.9(3) . . . . ?
P2 C27 C41 C69 -178.5(2) . . . . ?
P2 C27 C65 C74 179.1(3) . . . . ?
O8 C4 C5 O3 3.3(3) . . . . ?
O8 C4 C5 C7 -179.0(2) . . . . ?
O8 C4 C23 C49 178.7(2) . . . . ?
O7 C8 C14 C29 178.4(2) . . . . ?
O7 C8 C19 O6 0.3(3) . . . . ?
O7 C8 C19 C30 -179.0(2) . . . . ?
O5 C1 C2 O4 -1.7(3) . . . . ?
O5 C1 C2 C10 176.93(19) . . . . ?
O5 C1 C9 C16 -178.2(2) . . . . ?
O4 C2 C10 C21 -179.5(2) . . . . ?
O14 C18 C36 C60 179.2(2) . . . . ?
O13 C15 C18 O14 0.8(3) . . . . ?
O13 C15 C18 C36 -179.7(2) . . . . ?
O13 C15 C34 C58 179.7(2) . . . . ?
O10 C6 C13 O9 -0.7(3) . . . . ?
O10 C6 C13 C55 177.7(2) . . . . ?
O10 C6 C35 C57 -177.6(3) . . . . ?
O6 C19 C30 C31 -178.5(2) . . . . ?
O1 P1 C11 C24 -38.6(2) . . . . ?
O1 P1 C11 C38 141.1(2) . . . . ?
O1 P1 C17 C26 -43.4(2) . . . . ?
O1 P1 C17 C33 134.63(19) . . . . ?
O1 P1 C20 C43 131.52(19) . . . . ?
O1 P1 C20 C45 -51.5(2) . . . . ?
O2 P2 C3 C28 31.2(2) . . . . ?
O2 P2 C3 C32 -148.37(19) . . . . ?
O2 P2 C25 C44 -144.9(2) . . . . ?
O2 P2 C25 C59 34.9(3) . . . . ?
O2 P2 C27 C41 -142.6(2) . . . . ?
O2 P2 C27 C65 38.2(3) . . . . ?
O9 C13 C55 C40 178.2(3) . . . . ?
O12 C22 C51 C62 -179.7(3) . . . . ?
O11 C12 C22 O12 1.6(3) . . . . ?
O11 C12 C22 C51 -176.7(2) . . . . ?
O11 C12 C39 C70 177.8(3) . . . . ?
O3 C5 C7 C53 177.8(2) . . . . ?
C1 O5 B1 Gd1 -173.5(3) . . . . ?
C1 O5 B1 O14 -64.1(3) . . . . ?
C1 O5 B1 O13 58.9(3) . . . . ?
C1 O5 B1 O6 177.12(19) . . . . ?
C1 C2 C10 C21 2.0(3) . . . . ?
C1 C9 C16 C21 0.5(4) . . . . ?
C2 O4 B3 Gd1 157.9(2) . . . . ?
C2 O4 B3 O12 35.2(3) . . . . ?
C2 O4 B3 O11 -87.1(3) . . . . ?
C2 O4 B3 O3 156.52(19) . . . . ?
C2 C1 C9 C16 1.4(3) . . . . ?
C2 C10 C21 C16 -0.1(4) . . . . ?
C3 P2 C25 C44 -23.6(3) . . . . ?
C3 P2 C25 C59 156.2(2) . . . . ?
C3 P2 C27 C41 96.8(2) . . . . ?
C3 P2 C27 C65 -82.5(2) . . . . ?
C3 C28 C52 C50 -0.6(4) . . . . ?
C3 C32 C37 C50 -1.4(4) . . . . ?
C4 O8 B2 Gd1 148.3(2) . . . . ?
C4 O8 B2 O7 168.42(18) . . . . ?
C4 O8 B2 O10 -72.8(3) . . . . ?
C4 O8 B2 O9 50.5(3) . . . . ?
C4 C5 C7 C53 0.3(4) . . . . ?
C4 C23 C49 C53 0.1(4) . . . . ?
C5 O3 B3 Gd1 175.8(3) . . . . ?
C5 O3 B3 O4 177.2(2) . . . . ?
C5 O3 B3 O12 -64.0(3) . . . . ?
C5 O3 B3 O11 59.8(3) . . . . ?
C5 C4 C23 C49 -0.3(4) . . . . ?
C5 C7 C53 C49 -0.5(4) . . . . ?
C6 O10 B2 Gd1 -174.3(2) . . . . ?
C6 O10 B2 O8 131.9(2) . . . . ?
C6 O10 B2 O7 -120.4(2) . . . . ?
C6 O10 B2 O9 4.9(2) . . . . ?
C6 C13 C55 C40 0.2(4) . . . . ?
C6 C35 C57 C40 0.0(4) . . . . ?
C8 O7 B2 Gd1 -143.1(2) . . . . ?
C8 O7 B2 O8 -163.07(17) . . . . ?
C8 O7 B2 O10 77.7(3) . . . . ?
C8 O7 B2 O9 -44.4(3) . . . . ?
C8 C14 C29 C31 0.4(4) . . . . ?
C8 C19 C30 C31 0.7(4) . . . . ?
C9 C1 C2 O4 178.70(18) . . . . ?
C9 C1 C2 C10 -2.6(3) . . . . ?
C9 C16 C21 C10 -1.2(4) . . . . ?
C11 P1 C17 C26 -165.66(19) . . . . ?
C11 P1 C17 C33 12.4(2) . . . . ?
C11 P1 C20 C43 -105.6(2) . . . . ?
C11 P1 C20 C45 71.3(2) . . . . ?
C11 C24 C47 C56 0.7(4) . . . . ?
C11 C38 C64 C56 2.0(4) . . . . ?
C12 O11 B3 Gd1 174.64(15) . . . . ?
C12 O11 B3 O4 120.9(2) . . . . ?
C12 O11 B3 O12 -4.5(2) . . . . ?
C12 O11 B3 O3 -133.11(19) . . . . ?
C12 C22 C51 C62 -1.7(4) . . . . ?
C12 C39 C70 C62 -0.7(5) . . . . ?
C13 O9 B2 Gd1 174.12(14) . . . . ?
C13 O9 B2 O8 -132.5(2) . . . . ?
C13 O9 B2 O7 120.4(2) . . . . ?
C13 O9 B2 O10 -5.4(2) . . . . ?
C13 C6 C35 C57 1.2(4) . . . . ?
C14 C8 C19 O6 -179.8(2) . . . . ?
C14 C8 C19 C30 1.0(3) . . . . ?
C14 C29 C31 C30 1.2(4) . . . . ?
C15 O13 B1 Gd1 -175.25(16) . . . . ?
C15 O13 B1 O5 -122.61(19) . . . . ?
C15 O13 B1 O14 4.2(2) . . . . ?
C15 O13 B1 O6 130.79(19) . . . . ?
C15 C18 C36 C60 -0.2(4) . . . . ?
C15 C34 C58 C60 0.5(4) . . . . ?
C17 P1 C11 C24 82.5(2) . . . . ?
C17 P1 C11 C38 -97.7(2) . . . . ?
C17 P1 C20 C43 9.7(2) . . . . ?
C17 P1 C20 C45 -173.3(2) . . . . ?
C17 C26 C42 C46 -0.4(4) . . . . ?
C17 C33 C48 C46 0.4(4) . . . . ?
C18 O14 B1 Gd1 175.81(14) . . . . ?
C18 O14 B1 O5 122.75(19) . . . . ?
C18 O14 B1 O13 -3.7(2) . . . . ?
C18 O14 B1 O6 -130.12(19) . . . . ?
C18 C15 C34 C58 -1.3(4) . . . . ?
C18 C36 C60 C58 -0.6(4) . . . . ?
C19 O6 B1 Gd1 152.8(2) . . . . ?
C19 O6 B1 O5 162.09(19) . . . . ?
C19 O6 B1 O14 43.2(3) . . . . ?
C19 O6 B1 O13 -79.8(3) . . . . ?
C19 C8 C14 C29 -1.5(4) . . . . ?
C19 C30 C31 C29 -1.8(4) . . . . ?
C20 P1 C11 C24 -161.36(19) . . . . ?
C20 P1 C11 C38 18.4(2) . . . . ?
C20 P1 C17 C26 79.4(2) . . . . ?
C20 P1 C17 C33 -102.5(2) . . . . ?
C20 C43 C54 C61 0.5(4) . . . . ?
C20 C45 C63 C61 0.8(5) . . . . ?
C22 O12 B3 Gd1 -173.67(16) . . . . ?
C22 O12 B3 O4 -120.0(2) . . . . ?
C22 O12 B3 O11 5.4(2) . . . . ?
C22 O12 B3 O3 131.5(2) . . . . ?
C22 C12 C39 C70 -1.4(4) . . . . ?
C22 C51 C62 C70 -0.3(5) . . . . ?
C23 C4 C5 O3 -177.6(2) . . . . ?
C23 C4 C5 C7 0.1(3) . . . . ?
C23 C49 C53 C7 0.3(5) . . . . ?
C24 C11 C38 C64 -1.9(4) . . . . ?
C24 C47 C56 C64 -0.6(4) . . . . ?
C25 P2 C3 C28 -90.0(2) . . . . ?
C25 P2 C3 C32 90.3(2) . . . . ?
C25 P2 C27 C41 -21.1(3) . . . . ?
C25 P2 C27 C65 159.6(2) . . . . ?
C25 C44 C67 C68 -0.9(5) . . . . ?
C25 C59 C66 C68 -1.4(6) . . . . ?
C26 C17 C33 C48 -0.4(4) . . . . ?
C26 C42 C46 C48 0.4(4) . . . . ?
C27 P2 C3 C28 151.67(19) . . . . ?
C27 P2 C3 C32 -27.9(2) . . . . ?
C27 P2 C25 C44 93.7(2) . . . . ?
C27 P2 C25 C59 -86.5(2) . . . . ?
C27 C41 C69 C72 -0.2(5) . . . . ?
C27 C65 C74 C72 -0.9(6) . . . . ?
C28 C3 C32 C37 1.2(4) . . . . ?
C32 C3 C28 C52 -0.2(4) . . . . ?
C32 C37 C50 C52 0.6(4) . . . . ?
B1 O5 C1 C2 178.1(2) . . . . ?
B1 O5 C1 C9 -2.4(3) . . . . ?
B1 O14 C18 C15 1.9(2) . . . . ?
B1 O14 C18 C36 -177.6(2) . . . . ?
B1 O13 C15 C18 -3.1(2) . . . . ?
B1 O13 C15 C34 175.9(2) . . . . ?
B1 O6 C19 C8 -162.2(2) . . . . ?
B1 O6 C19 C30 17.0(3) . . . . ?
C33 C17 C26 C42 0.4(4) . . . . ?
C34 C15 C18 O14 -178.3(2) . . . . ?
C34 C15 C18 C36 1.2(4) . . . . ?
C34 C58 C60 C36 0.4(4) . . . . ?
C35 C6 C13 O9 -179.7(2) . . . . ?
C35 C6 C13 C55 -1.3(4) . . . . ?
C37 C50 C52 C28 0.4(4) . . . . ?
C38 C11 C24 C47 0.6(4) . . . . ?
C39 C12 C22 O12 -179.0(2) . . . . ?
C39 C12 C22 C51 2.7(4) . . . . ?
C41 C27 C65 C74 -0.2(5) . . . . ?
C41 C69 C72 C74 -0.9(6) . . . . ?
C42 C46 C48 C33 -0.4(4) . . . . ?
C43 C20 C45 C63 -0.1(4) . . . . ?
C43 C54 C61 C63 0.2(5) . . . . ?
C44 C25 C59 C66 1.0(5) . . . . ?
C44 C67 C68 C66 0.5(6) . . . . ?
C45 C20 C43 C54 -0.6(4) . . . . ?
C47 C56 C64 C38 -0.7(5) . . . . ?
C51 C62 C70 C39 1.6(5) . . . . ?
C54 C61 C63 C45 -0.9(5) . . . . ?
C55 C40 C57 C35 -1.2(5) . . . . ?
B2 O8 C4 C5 -153.1(2) . . . . ?
B2 O8 C4 C23 27.8(3) . . . . ?
B2 O7 C8 C14 -30.2(3) . . . . ?
B2 O7 C8 C19 149.8(2) . . . . ?
B2 O10 C6 C13 -2.7(3) . . . . ?
B2 O10 C6 C35 176.2(3) . . . . ?
B2 O9 C13 C6 3.8(3) . . . . ?
B2 O9 C13 C55 -174.4(3) . . . . ?
C57 C40 C55 C13 1.1(5) . . . . ?
C59 C25 C44 C67 0.2(5) . . . . ?
C59 C66 C68 C67 0.6(7) . . . . ?
B3 O4 C2 C1 -157.1(2) . . . . ?
B3 O4 C2 C10 24.3(3) . . . . ?
B3 O12 C22 C12 -4.3(2) . . . . ?
B3 O12 C22 C51 173.8(3) . . . . ?
B3 O11 C12 C22 1.9(3) . . . . ?
B3 O11 C12 C39 -177.4(3) . . . . ?
B3 O3 C5 C4 -170.4(2) . . . . ?
B3 O3 C5 C7 12.0(4) . . . . ?
C65 C27 C41 C69 0.8(4) . . . . ?
C69 C72 C74 C65 1.5(6) . . . . ?
C73 C75 C76 C71 0.4(6) . . . . ?
C73 C75 C76 C79 -178.1(4) . . . . ?
C73 C77 C78 C71 2.5(8) . . . . ?
C75 C73 C77 C78 -1.7(7) . . . . ?
C76 C71 C78 C77 -1.9(8) . . . . ?
C77 C73 C75 C76 0.2(6) . . . . ?
C78 C71 C76 C75 0.3(7) . . . . ?
C78 C71 C76 C79 178.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 101 electrons were 
found in a volume of 787Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
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 -0.239 0.500 786.7 100.6 '2 C7H8'

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2165283'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Zhu'
;CIAC
China
;
_audit_update_record             
;
2022-07-09 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Yb-B-Ph3PO
_chemical_formula_moiety         'B3 C72 O14 P2 Yb, 2(C7), 0.33[C7H8]'
_chemical_formula_sum            'C79 H62 B3 O14 P2 Yb'
_chemical_formula_weight         1502.69
_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'
B B 0.0013 0.0007 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0429(8)
_cell_length_b                   16.7888(9)
_cell_length_c                   18.4141(11)
_cell_angle_alpha                79.051(2)
_cell_angle_beta                 69.845(2)
_cell_angle_gamma                71.848(2)
_cell_volume                     3856.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68113
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.052
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12938
_reflns_number_total             13499
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         13499
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+4.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0598
_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
2. Uiso/Uaniso restraints and constraints
C79 \\sim C75 \\sim C77 \\sim C76 \\sim C78 \\sim C74 \\sim C70: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C13(H13), C16(H16), C17(H17), C21(H21), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78)
3.b Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C)
;
_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
Yb1 Yb 0.72895(2) 0.72016(2) 0.70688(2) 0.02134(4) Uani 1 1 d . . . . .
P1 P 0.46341(5) 0.73180(4) 0.70559(4) 0.02625(13) Uani 1 1 d . . . . .
P2 P 0.98889(5) 0.72017(4) 0.70926(4) 0.02763(13) Uani 1 1 d . . . . .
O1 O 0.78868(13) 0.67201(9) 0.58486(9) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.79503(13) 0.57449(10) 0.70452(9) 0.0272(3) Uani 1 1 d . . . . .
O3 O 0.64923(13) 0.77899(10) 0.82626(9) 0.0280(3) Uani 1 1 d . . . . .
O4 O 0.57046(13) 0.73081(11) 0.70632(10) 0.0326(4) Uani 1 1 d . . . . .
O5 O 0.74900(13) 0.80729(10) 0.59033(9) 0.0286(3) Uani 1 1 d . . . . .
O6 O 0.67601(13) 0.86554(10) 0.72129(9) 0.0275(3) Uani 1 1 d . . . . .
O7 O 0.69386(13) 0.62475(10) 0.81445(9) 0.0307(4) Uani 1 1 d . . . . .
O8 O 0.88432(12) 0.71424(11) 0.70939(10) 0.0330(4) Uani 1 1 d . . . . .
O9 O 0.87219(13) 0.75315(10) 0.46644(9) 0.0301(4) Uani 1 1 d . . . . .
O10 O 0.68916(13) 0.48378(10) 0.79515(10) 0.0324(4) Uani 1 1 d . . . . .
O11 O 0.69416(13) 0.76100(10) 0.49498(9) 0.0305(4) Uani 1 1 d . . . . .
O12 O 0.49475(13) 0.89093(11) 0.80960(10) 0.0330(4) Uani 1 1 d . . . . .
O13 O 0.61775(13) 0.92794(10) 0.84637(10) 0.0318(4) Uani 1 1 d . . . . .
O14 O 0.83287(13) 0.49694(10) 0.82371(10) 0.0335(4) Uani 1 1 d . . . . .
C1 C 0.82410(17) 0.58841(14) 0.57151(13) 0.0239(5) Uani 1 1 d . . . . .
C2 C 0.61115(18) 0.73337(15) 0.89417(13) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.82873(17) 0.53430(14) 0.63831(13) 0.0252(5) Uani 1 1 d . . . . .
C4 C 0.70407(18) 0.89244(14) 0.58773(14) 0.0277(5) Uani 1 1 d . . . . .
C5 C 0.63817(18) 0.64704(15) 0.88848(13) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.8219(2) 0.41730(16) 0.84620(14) 0.0336(5) Uani 1 1 d . . . . .
C7 C 0.66369(18) 0.92453(14) 0.66020(14) 0.0276(5) Uani 1 1 d . . . . .
C8 C 1.08608(18) 0.62137(15) 0.69099(14) 0.0291(5) Uani 1 1 d . . . . .
C9 C 0.85271(19) 0.55728(15) 0.50092(14) 0.0298(5) Uani 1 1 d . . . . .
H9 H 0.8477 0.5943 0.4556 0.036 Uiso 1 1 calc R U . . .
C10 C 1.03386(19) 0.79683(16) 0.63396(15) 0.0340(5) Uani 1 1 d . . . . .
C11 C 0.5210(2) 0.98458(16) 0.86935(14) 0.0321(5) Uani 1 1 d . . . . .
C12 C 0.6950(2) 0.94461(16) 0.52186(15) 0.0369(6) Uani 1 1 d . . . . .
H12 H 0.7225 0.9229 0.4726 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6154(2) 1.00923(15) 0.66624(15) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.5890 1.0313 0.7153 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7375(2) 0.40934(16) 0.82844(14) 0.0335(5) Uani 1 1 d . . . . .
C15 C 0.8476(2) 0.76087(14) 0.39965(13) 0.0299(5) Uani 1 1 d . . . . .
B1 B 0.7765(2) 0.74896(16) 0.52987(15) 0.0261(5) Uani 1 1 d . . . . .
C16 C 0.5515(2) 0.76615(17) 0.96424(14) 0.0373(6) Uani 1 1 d . . . . .
H16 H 0.5325 0.8250 0.9684 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0542(2) 0.54746(16) 0.71723(15) 0.0354(6) Uani 1 1 d . . . . .
H17 H 0.9823 0.5500 0.7441 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4484(2) 0.96280(16) 0.84704(14) 0.0330(5) Uani 1 1 d . . . . .
C19 C 0.37858(19) 0.83660(15) 0.70532(15) 0.0311(5) Uani 1 1 d . . . . .
C20 C 0.39959(18) 0.67157(16) 0.78919(14) 0.0321(5) Uani 1 1 d . . . . .
C21 C 0.6068(2) 0.59249(17) 0.95218(14) 0.0369(6) Uani 1 1 d . . . . .
H21 H 0.6253 0.5337 0.9480 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7415(2) 0.76576(14) 0.41656(14) 0.0306(5) Uani 1 1 d . . . . .
C23 C 0.97960(19) 0.74892(16) 0.80076(15) 0.0325(5) Uani 1 1 d . . . . .
C24 C 0.6446(2) 1.02990(16) 0.52848(16) 0.0418(6) Uani 1 1 d . . . . .
H24 H 0.6371 1.0664 0.4834 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6057(2) 1.06172(16) 0.59979(16) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.5719 1.1201 0.6035 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4204(2) 0.90181(17) 0.66137(16) 0.0390(6) Uani 1 1 d . . . . .
H26 H 0.4928 0.8903 0.6321 0.047 Uiso 1 1 calc R U . . .
C27 C 0.47401(18) 0.68906(15) 0.62009(13) 0.0280(5) Uani 1 1 d . . . . .
C28 C 1.19162(19) 0.61687(17) 0.65191(16) 0.0363(6) Uani 1 1 d . . . . .
H28 H 1.2137 0.6670 0.6335 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5537(2) 0.61615(17) 0.59780(16) 0.0376(6) Uani 1 1 d . . . . .
H29 H 0.5993 0.5897 0.6285 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8663(2) 0.44867(15) 0.63444(14) 0.0333(5) Uani 1 1 d . . . . .
H30 H 0.8716 0.4117 0.6797 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3531(2) 0.61245(16) 0.78280(16) 0.0381(6) Uani 1 1 d . . . . .
H31 H 0.3574 0.6009 0.7330 0.046 Uiso 1 1 calc R U . . .
C32 C 0.8827(2) 0.35127(18) 0.88109(17) 0.0459(7) Uani 1 1 d . . . . .
H32 H 0.9396 0.3576 0.8941 0.055 Uiso 1 1 calc R U . . .
C33 C 1.2325(2) 0.46633(18) 0.66568(16) 0.0412(6) Uani 1 1 d . . . . .
H33 H 1.2827 0.4132 0.6571 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8889(2) 0.47091(16) 0.49709(15) 0.0336(5) Uani 1 1 d . . . . .
H34 H 0.9086 0.4485 0.4488 0.040 Uiso 1 1 calc R U . . .
B2 B 0.7517(2) 0.54078(17) 0.78672(16) 0.0286(6) Uani 1 1 d . . . . .
B3 B 0.6054(2) 0.86946(17) 0.80350(16) 0.0279(6) Uani 1 1 d . . . . .
C35 C 1.1278(2) 0.47039(18) 0.70400(16) 0.0421(6) Uani 1 1 d . . . . .
H35 H 1.1061 0.4200 0.7214 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6969(3) 0.77380(17) 0.35881(17) 0.0440(7) Uani 1 1 d . . . . .
H36 H 0.6245 0.7773 0.3705 0.053 Uiso 1 1 calc R U . . .
C37 C 0.9129(2) 0.76213(17) 0.32434(15) 0.0433(7) Uani 1 1 d . . . . .
H37 H 0.9856 0.7576 0.3126 0.052 Uiso 1 1 calc R U . . .
C38 C 1.0601(2) 0.7180(2) 0.83340(17) 0.0448(7) Uani 1 1 d . . . . .
H38 H 1.1235 0.6797 0.8072 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3927(2) 0.6874(2) 0.86242(17) 0.0497(8) Uani 1 1 d . . . . .
H39 H 0.4235 0.7282 0.8675 0.060 Uiso 1 1 calc R U . . .
C40 C 1.2642(2) 0.53946(18) 0.63991(17) 0.0419(6) Uani 1 1 d . . . . .
H40 H 1.3364 0.5365 0.6138 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3894(3) 1.10400(19) 0.92299(17) 0.0500(7) Uani 1 1 d . . . . .
H41 H 0.3675 1.1527 0.9499 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7130(3) 0.33357(18) 0.84209(17) 0.0469(7) Uani 1 1 d . . . . .
H42 H 0.6564 0.3274 0.8286 0.056 Uiso 1 1 calc R U . . .
C43 C 0.5200(2) 0.71103(19) 1.02841(15) 0.0459(7) Uani 1 1 d . . . . .
H43 H 0.4788 0.7326 1.0770 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3182(3) 1.0831(2) 0.89928(18) 0.0541(8) Uani 1 1 d . . . . .
H44 H 0.2483 1.1183 0.9094 0.065 Uiso 1 1 calc R U . . .
C45 C 0.3568(3) 0.98328(18) 0.66018(19) 0.0481(7) Uani 1 1 d . . . . .
H45 H 0.3858 1.0278 0.6306 0.058 Uiso 1 1 calc R U . . .
C46 C 0.5667(2) 0.5822(2) 0.53137(18) 0.0477(7) Uani 1 1 d . . . . .
H46 H 0.6207 0.5322 0.5166 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4078(2) 0.72766(17) 0.57474(15) 0.0347(6) Uani 1 1 d . . . . .
H47 H 0.3531 0.7774 0.5896 0.042 Uiso 1 1 calc R U . . .
C48 C 0.8674(3) 0.77042(18) 0.26576(16) 0.0538(9) Uani 1 1 d . . . . .
H48 H 0.9103 0.7718 0.2131 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5472(2) 0.62568(18) 1.02283(15) 0.0439(7) Uani 1 1 d . . . . .
H49 H 0.5252 0.5891 1.0676 0.053 Uiso 1 1 calc R U . . .
C50 C 0.3408(3) 0.6435(3) 0.92814(18) 0.0620(10) Uani 1 1 d . . . . .
H50 H 0.3377 0.6534 0.9781 0.074 Uiso 1 1 calc R U . . .
C51 C 0.4931(2) 1.05475(17) 0.90816(16) 0.0410(6) Uani 1 1 d . . . . .
H51 H 0.5427 1.0691 0.9242 0.049 Uiso 1 1 calc R U . . .
C52 C 1.0859(2) 0.84969(19) 0.64360(18) 0.0471(7) Uani 1 1 d . . . . .
H52 H 1.0961 0.8475 0.6924 0.057 Uiso 1 1 calc R U . . .
C53 C 0.8966(2) 0.41720(16) 0.56268(15) 0.0361(6) Uani 1 1 d . . . . .
H53 H 0.9229 0.3582 0.5590 0.043 Uiso 1 1 calc R U . . .
C54 C 0.5009(2) 0.6212(2) 0.48629(17) 0.0488(7) Uani 1 1 d . . . . .
H54 H 0.5104 0.5981 0.4402 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3465(2) 1.0111(2) 0.86059(17) 0.0479(7) Uani 1 1 d . . . . .
H55 H 0.2973 0.9964 0.8445 0.057 Uiso 1 1 calc R U . . .
C56 C 1.0177(3) 0.8009(2) 0.56279(18) 0.0556(8) Uani 1 1 d . . . . .
H56 H 0.9818 0.7649 0.5556 0.067 Uiso 1 1 calc R U . . .
C57 C 0.3003(2) 0.57025(19) 0.84926(19) 0.0521(8) Uani 1 1 d . . . . .
H57 H 0.2680 0.5302 0.8448 0.063 Uiso 1 1 calc R U . . .
C58 C 0.2518(3) 0.99995(18) 0.7017(2) 0.0511(8) Uani 1 1 d . . . . .
H58 H 0.2079 1.0559 0.7006 0.061 Uiso 1 1 calc R U . . .
C59 C 0.4219(2) 0.6932(2) 0.50787(16) 0.0456(7) Uani 1 1 d . . . . .
H59 H 0.3768 0.7195 0.4768 0.055 Uiso 1 1 calc R U . . .
C60 C 0.7628(3) 0.77664(18) 0.28238(17) 0.0545(9) Uani 1 1 d . . . . .
H60 H 0.7344 0.7830 0.2410 0.065 Uiso 1 1 calc R U . . .
C61 C 0.8863(2) 0.8043(2) 0.84003(19) 0.0555(8) Uani 1 1 d . . . . .
H61 H 0.8301 0.8260 0.8181 0.067 Uiso 1 1 calc R U . . .
C62 C 0.2730(2) 0.85380(17) 0.74791(18) 0.0418(6) Uani 1 1 d . . . . .
H62 H 0.2439 0.8099 0.7790 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2942(3) 0.5858(2) 0.92140(19) 0.0587(9) Uani 1 1 d . . . . .
H63 H 0.2577 0.5567 0.9666 0.070 Uiso 1 1 calc R U . . .
C64 C 0.8763(3) 0.8272(3) 0.9107(2) 0.0704(11) Uani 1 1 d . . . . .
H64 H 0.8125 0.8643 0.9379 0.084 Uiso 1 1 calc R U . . .
C65 C 0.9582(3) 0.7965(3) 0.9423(2) 0.0667(10) Uani 1 1 d . . . . .
H65 H 0.9511 0.8133 0.9908 0.080 Uiso 1 1 calc R U . . .
C66 C 0.2100(2) 0.93548(19) 0.7449(2) 0.0525(8) Uani 1 1 d . . . . .
H66 H 0.1371 0.9472 0.7729 0.063 Uiso 1 1 calc R U . . .
C67 C 0.7750(3) 0.26654(19) 0.8766(2) 0.0613(9) Uani 1 1 d . . . . .
H67 H 0.7604 0.2132 0.8870 0.074 Uiso 1 1 calc R U . . .
C68 C 1.0492(3) 0.7423(2) 0.90410(19) 0.0602(9) Uani 1 1 d . . . . .
H68 H 1.1054 0.7212 0.9261 0.072 Uiso 1 1 calc R U . . .
C69 C 0.8574(3) 0.2753(2) 0.8964(2) 0.0604(9) Uani 1 1 d . . . . .
H69 H 0.8972 0.2284 0.9209 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5463(5) 0.2385(3) 0.7365(3) 0.0883(12) Uani 1 1 d . U . . .
H70 H 0.5200 0.1908 0.7592 0.106 Uiso 1 1 calc R U . . .
C71 C 1.1071(3) 0.9098(2) 0.5132(2) 0.0708(10) Uani 1 1 d . . . . .
H71 H 1.1323 0.9485 0.4715 0.085 Uiso 1 1 calc R U . . .
C72 C 1.1231(3) 0.9056(2) 0.5834(2) 0.0629(9) Uani 1 1 d . . . . .
H72 H 1.1597 0.9411 0.5904 0.075 Uiso 1 1 calc R U . . .
C73 C 1.0538(3) 0.8571(3) 0.5031(2) 0.0756(11) Uani 1 1 d . . . . .
H73 H 1.0424 0.8603 0.4545 0.091 Uiso 1 1 calc R U . . .
C74 C 0.6417(6) 0.2276(4) 0.6899(4) 0.1104(15) Uani 1 1 d . U . . .
H74 H 0.6828 0.1721 0.6784 0.132 Uiso 1 1 calc R U . . .
C75 C 0.4810(5) 0.3190(3) 0.7544(3) 0.0905(12) Uani 1 1 d . U . . .
C76 C 0.6244(4) 0.3711(3) 0.6721(3) 0.0872(11) Uani 1 1 d . U . . .
H76 H 0.6547 0.4165 0.6483 0.105 Uiso 1 1 calc R U . . .
C77 C 0.5230(4) 0.3878(3) 0.7195(3) 0.0853(11) Uani 1 1 d . U . . .
H77 H 0.4822 0.4439 0.7287 0.102 Uiso 1 1 calc R U . . .
C78 C 0.6836(5) 0.2909(3) 0.6579(3) 0.0976(13) Uani 1 1 d . U . . .
H78 H 0.7544 0.2808 0.6251 0.117 Uiso 1 1 calc R U . . .
C79 C 0.3779(5) 0.3323(4) 0.8052(4) 0.1245(19) Uani 1 1 d . U . . .
H79A H 0.3654 0.2782 0.8309 0.187 Uiso 1 1 calc R U . . .
H79B H 0.3280 0.3594 0.7758 0.187 Uiso 1 1 calc R U . . .
H79C H 0.3683 0.3687 0.8444 0.187 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
Yb1 O1 2.3182(15) . ?
Yb1 O2 2.3329(15) . ?
Yb1 O3 2.3456(15) . ?
Yb1 O4 2.1800(16) . ?
Yb1 O5 2.3393(15) . ?
Yb1 O6 2.3580(15) . ?
Yb1 O7 2.3122(16) . ?
Yb1 O8 2.1692(16) . ?
Yb1 B1 3.067(3) . ?
Yb1 B2 3.062(3) . ?
Yb1 B3 3.052(3) . ?
P1 O4 1.5029(17) . ?
P1 C19 1.792(2) . ?
P1 C20 1.794(3) . ?
P1 C27 1.794(2) . ?
P2 O8 1.5015(16) . ?
P2 C8 1.792(2) . ?
P2 C10 1.790(3) . ?
P2 C23 1.791(2) . ?
O1 C1 1.375(3) . ?
O1 B1 1.486(3) . ?
O2 C3 1.372(3) . ?
O2 B2 1.495(3) . ?
O3 C2 1.366(3) . ?
O3 B3 1.488(3) . ?
O5 C4 1.370(3) . ?
O5 B1 1.493(3) . ?
O6 C7 1.371(3) . ?
O6 B3 1.497(3) . ?
O7 C5 1.374(3) . ?
O7 B2 1.477(3) . ?
O9 C15 1.361(3) . ?
O9 B1 1.457(3) . ?
O10 C14 1.366(3) . ?
O10 B2 1.444(3) . ?
O11 B1 1.451(3) . ?
O11 C22 1.364(3) . ?
O12 C18 1.368(3) . ?
O12 B3 1.450(3) . ?
O13 C11 1.371(3) . ?
O13 B3 1.453(3) . ?
O14 C6 1.363(3) . ?
O14 B2 1.458(3) . ?
C1 C3 1.392(3) . ?
C1 C9 1.375(3) . ?
C2 C5 1.394(3) . ?
C2 C16 1.381(3) . ?
C3 C30 1.375(3) . ?
C4 C7 1.398(3) . ?
C4 C12 1.374(3) . ?
C5 C21 1.377(3) . ?
C6 C14 1.383(4) . ?
C6 C32 1.374(4) . ?
C7 C13 1.379(3) . ?
C8 C17 1.394(4) . ?
C8 C28 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C34 1.386(4) . ?
C10 C52 1.381(4) . ?
C10 C56 1.391(4) . ?
C11 C18 1.386(3) . ?
C11 C51 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C24 1.393(4) . ?
C13 H13 0.9500 . ?
C13 C25 1.387(4) . ?
C14 C42 1.375(4) . ?
C15 C22 1.392(4) . ?
C15 C37 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C43 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C35 1.384(4) . ?
C18 C55 1.369(4) . ?
C19 C26 1.391(4) . ?
C19 C62 1.384(4) . ?
C20 C31 1.388(4) . ?
C20 C39 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C49 1.392(4) . ?
C22 C36 1.375(4) . ?
C23 C38 1.376(4) . ?
C23 C61 1.396(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C45 1.382(4) . ?
C27 C29 1.393(4) . ?
C27 C47 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C40 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C46 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C53 1.394(4) . ?
C31 H31 0.9500 . ?
C31 C57 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C69 1.382(5) . ?
C33 H33 0.9500 . ?
C33 C35 1.381(4) . ?
C33 C40 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C53 1.378(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C60 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C48 1.397(5) . ?
C38 H38 0.9500 . ?
C38 C68 1.383(4) . ?
C39 H39 0.9500 . ?
C39 C50 1.389(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C44 1.375(5) . ?
C41 C51 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C67 1.389(5) . ?
C43 H43 0.9500 . ?
C43 C49 1.378(4) . ?
C44 H44 0.9500 . ?
C44 C55 1.400(4) . ?
C45 H45 0.9500 . ?
C45 C58 1.373(5) . ?
C46 H46 0.9500 . ?
C46 C54 1.384(4) . ?
C47 H47 0.9500 . ?
C47 C59 1.386(4) . ?
C48 H48 0.9500 . ?
C48 C60 1.368(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C63 1.371(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C72 1.376(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C59 1.377(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C73 1.370(5) . ?
C57 H57 0.9500 . ?
C57 C63 1.371(5) . ?
C58 H58 0.9500 . ?
C58 C66 1.377(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C64 1.375(4) . ?
C62 H62 0.9500 . ?
C62 C66 1.384(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.381(5) . ?
C65 H65 0.9500 . ?
C65 C68 1.362(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C69 1.381(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C74 1.296(8) . ?
C70 C75 1.401(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.372(5) . ?
C71 C73 1.396(5) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C78 1.318(7) . ?
C75 C77 1.406(7) . ?
C75 C79 1.401(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.362(7) . ?
C76 C78 1.363(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O2 64.84(5) . . ?
O1 Yb1 O3 172.74(6) . . ?
O1 Yb1 O5 55.73(5) . . ?
O1 Yb1 O6 120.79(5) . . ?
O1 Yb1 B1 27.86(6) . . ?
O1 Yb1 B2 91.87(6) . . ?
O1 Yb1 B3 146.10(6) . . ?
O2 Yb1 O3 119.82(5) . . ?
O2 Yb1 O5 119.90(5) . . ?
O2 Yb1 O6 171.89(5) . . ?
O2 Yb1 B1 92.67(6) . . ?
O2 Yb1 B2 28.27(6) . . ?
O2 Yb1 B3 147.77(6) . . ?
O3 Yb1 O6 55.28(5) . . ?
O3 Yb1 B1 147.17(6) . . ?
O3 Yb1 B2 92.06(6) . . ?
O3 Yb1 B3 28.33(6) . . ?
O4 Yb1 O1 87.00(6) . . ?
O4 Yb1 O2 98.16(6) . . ?
O4 Yb1 O3 86.76(6) . . ?
O4 Yb1 O5 87.45(6) . . ?
O4 Yb1 O6 88.24(6) . . ?
O4 Yb1 O7 85.15(6) . . ?
O4 Yb1 B1 83.80(7) . . ?
O4 Yb1 B2 92.00(7) . . ?
O4 Yb1 B3 80.01(7) . . ?
O5 Yb1 O3 120.23(5) . . ?
O5 Yb1 O6 65.11(5) . . ?
O5 Yb1 B1 28.18(6) . . ?
O5 Yb1 B2 147.59(6) . . ?
O5 Yb1 B3 92.27(6) . . ?
O6 Yb1 B1 92.98(6) . . ?
O6 Yb1 B2 147.29(6) . . ?
O6 Yb1 B3 28.63(6) . . ?
O7 Yb1 O1 118.17(5) . . ?
O7 Yb1 O2 55.95(5) . . ?
O7 Yb1 O3 64.95(5) . . ?
O7 Yb1 O5 170.73(6) . . ?
O7 Yb1 O6 120.12(5) . . ?
O7 Yb1 B1 144.66(6) . . ?
O7 Yb1 B2 27.68(6) . . ?
O7 Yb1 B3 91.94(6) . . ?
O8 Yb1 O1 94.67(6) . . ?
O8 Yb1 O2 83.92(6) . . ?
O8 Yb1 O3 91.47(6) . . ?
O8 Yb1 O4 177.75(6) . . ?
O8 Yb1 O5 92.26(6) . . ?
O8 Yb1 O6 89.62(6) . . ?
O8 Yb1 O7 95.35(6) . . ?
O8 Yb1 B1 96.99(7) . . ?
O8 Yb1 B2 89.44(7) . . ?
O8 Yb1 B3 97.78(7) . . ?
B2 Yb1 B1 119.57(7) . . ?
B3 Yb1 B1 118.84(7) . . ?
B3 Yb1 B2 119.57(7) . . ?
O4 P1 C19 111.65(10) . . ?
O4 P1 C20 111.62(11) . . ?
O4 P1 C27 110.27(10) . . ?
C19 P1 C20 107.19(12) . . ?
C19 P1 C27 107.45(11) . . ?
C27 P1 C20 108.49(11) . . ?
O8 P2 C8 110.59(10) . . ?
O8 P2 C10 110.44(11) . . ?
O8 P2 C23 110.76(11) . . ?
C10 P2 C8 107.34(12) . . ?
C10 P2 C23 108.95(12) . . ?
C23 P2 C8 108.66(11) . . ?
C1 O1 Yb1 124.24(13) . . ?
C1 O1 B1 130.39(17) . . ?
B1 O1 Yb1 105.35(12) . . ?
C3 O2 Yb1 123.40(13) . . ?
C3 O2 B2 128.17(18) . . ?
B2 O2 Yb1 104.08(13) . . ?
C2 O3 Yb1 122.48(13) . . ?
C2 O3 B3 127.25(18) . . ?
B3 O3 Yb1 103.24(13) . . ?
P1 O4 Yb1 176.10(11) . . ?
C4 O5 Yb1 122.47(13) . . ?
C4 O5 B1 128.85(18) . . ?
B1 O5 Yb1 104.11(13) . . ?
C7 O6 Yb1 121.45(13) . . ?
C7 O6 B3 126.14(18) . . ?
B3 O6 Yb1 102.38(13) . . ?
C5 O7 Yb1 124.09(14) . . ?
C5 O7 B2 129.95(19) . . ?
B2 O7 Yb1 105.68(13) . . ?
P2 O8 Yb1 173.88(11) . . ?
C15 O9 B1 106.17(18) . . ?
C14 O10 B2 105.80(19) . . ?
C22 O11 B1 106.19(18) . . ?
C18 O12 B3 105.97(18) . . ?
C11 O13 B3 105.89(18) . . ?
C6 O14 B2 105.99(19) . . ?
O1 C1 C3 113.26(19) . . ?
O1 C1 C9 126.0(2) . . ?
C9 C1 C3 120.8(2) . . ?
O3 C2 C5 114.2(2) . . ?
O3 C2 C16 125.4(2) . . ?
C16 C2 C5 120.4(2) . . ?
O2 C3 C1 114.04(19) . . ?
O2 C3 C30 125.4(2) . . ?
C30 C3 C1 120.6(2) . . ?
O5 C4 C7 114.1(2) . . ?
O5 C4 C12 125.4(2) . . ?
C12 C4 C7 120.5(2) . . ?
O7 C5 C2 113.4(2) . . ?
O7 C5 C21 125.4(2) . . ?
C21 C5 C2 121.1(2) . . ?
O14 C6 C14 110.1(2) . . ?
O14 C6 C32 128.0(3) . . ?
C32 C6 C14 122.0(3) . . ?
O6 C7 C4 114.6(2) . . ?
O6 C7 C13 125.1(2) . . ?
C13 C7 C4 120.3(2) . . ?
C17 C8 P2 118.57(18) . . ?
C28 C8 P2 121.8(2) . . ?
C28 C8 C17 119.6(2) . . ?
C1 C9 H9 120.6 . . ?
C1 C9 C34 118.8(2) . . ?
C34 C9 H9 120.6 . . ?
C52 C10 P2 122.4(2) . . ?
C52 C10 C56 119.5(3) . . ?
C56 C10 P2 118.0(2) . . ?
O13 C11 C18 110.2(2) . . ?
O13 C11 C51 128.5(2) . . ?
C51 C11 C18 121.3(2) . . ?
C4 C12 H12 120.5 . . ?
C4 C12 C24 119.0(2) . . ?
C24 C12 H12 120.5 . . ?
C7 C13 H13 120.4 . . ?
C7 C13 C25 119.2(2) . . ?
C25 C13 H13 120.4 . . ?
O10 C14 C6 110.8(2) . . ?
O10 C14 C42 127.9(3) . . ?
C42 C14 C6 121.3(3) . . ?
O9 C15 C22 110.3(2) . . ?
O9 C15 C37 128.5(2) . . ?
C37 C15 C22 121.2(2) . . ?
O1 B1 Yb1 46.79(9) . . ?
O1 B1 O5 93.88(17) . . ?
O5 B1 Yb1 47.71(10) . . ?
O9 B1 Yb1 132.64(16) . . ?
O9 B1 O1 113.99(19) . . ?
O9 B1 O5 113.9(2) . . ?
O11 B1 Yb1 120.44(15) . . ?
O11 B1 O1 114.0(2) . . ?
O11 B1 O5 114.05(19) . . ?
O11 B1 O9 106.92(19) . . ?
C2 C16 H16 120.8 . . ?
C2 C16 C43 118.4(2) . . ?
C43 C16 H16 120.8 . . ?
C8 C17 H17 120.2 . . ?
C35 C17 C8 119.7(2) . . ?
C35 C17 H17 120.2 . . ?
O12 C18 C11 110.4(2) . . ?
O12 C18 C55 127.8(2) . . ?
C55 C18 C11 121.8(2) . . ?
C26 C19 P1 119.0(2) . . ?
C62 C19 P1 121.4(2) . . ?
C62 C19 C26 119.6(2) . . ?
C31 C20 P1 121.8(2) . . ?
C31 C20 C39 119.3(3) . . ?
C39 C20 P1 118.8(2) . . ?
C5 C21 H21 120.8 . . ?
C5 C21 C49 118.3(2) . . ?
C49 C21 H21 120.8 . . ?
O11 C22 C15 110.3(2) . . ?
O11 C22 C36 128.1(3) . . ?
C36 C22 C15 121.6(2) . . ?
C38 C23 P2 122.5(2) . . ?
C38 C23 C61 119.5(2) . . ?
C61 C23 P2 118.0(2) . . ?
C12 C24 H24 119.7 . . ?
C25 C24 C12 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C13 C25 H25 119.8 . . ?
C24 C25 C13 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C19 C26 H26 119.9 . . ?
C45 C26 C19 120.2(3) . . ?
C45 C26 H26 119.9 . . ?
C29 C27 P1 118.13(19) . . ?
C47 C27 P1 122.23(19) . . ?
C47 C27 C29 119.6(2) . . ?
C8 C28 H28 120.0 . . ?
C40 C28 C8 120.0(3) . . ?
C40 C28 H28 120.0 . . ?
C27 C29 H29 119.9 . . ?
C46 C29 C27 120.2(3) . . ?
C46 C29 H29 119.9 . . ?
C3 C30 H30 120.7 . . ?
C3 C30 C53 118.6(2) . . ?
C53 C30 H30 120.7 . . ?
C20 C31 H31 120.1 . . ?
C57 C31 C20 119.8(3) . . ?
C57 C31 H31 120.1 . . ?
C6 C32 H32 121.5 . . ?
C6 C32 C69 117.0(3) . . ?
C69 C32 H32 121.5 . . ?
C35 C33 H33 120.0 . . ?
C40 C33 H33 120.0 . . ?
C40 C33 C35 120.0(3) . . ?
C9 C34 H34 119.7 . . ?
C53 C34 C9 120.7(2) . . ?
C53 C34 H34 119.7 . . ?
O2 B2 Yb1 47.65(10) . . ?
O7 B2 Yb1 46.64(10) . . ?
O7 B2 O2 94.28(18) . . ?
O10 B2 Yb1 128.84(16) . . ?
O10 B2 O2 113.6(2) . . ?
O10 B2 O7 116.4(2) . . ?
O10 B2 O14 107.1(2) . . ?
O14 B2 Yb1 124.02(16) . . ?
O14 B2 O2 113.2(2) . . ?
O14 B2 O7 112.0(2) . . ?
O3 B3 Yb1 48.42(10) . . ?
O3 B3 O6 93.93(17) . . ?
O6 B3 Yb1 48.99(10) . . ?
O12 B3 Yb1 110.45(14) . . ?
O12 B3 O3 113.4(2) . . ?
O12 B3 O6 112.97(19) . . ?
O12 B3 O13 107.20(19) . . ?
O13 B3 Yb1 142.35(17) . . ?
O13 B3 O3 114.7(2) . . ?
O13 B3 O6 114.5(2) . . ?
C17 C35 H35 119.8 . . ?
C33 C35 C17 120.4(3) . . ?
C33 C35 H35 119.8 . . ?
C22 C36 H36 121.5 . . ?
C22 C36 C60 117.1(3) . . ?
C60 C36 H36 121.5 . . ?
C15 C37 H37 121.5 . . ?
C15 C37 C48 117.0(3) . . ?
C48 C37 H37 121.5 . . ?
C23 C38 H38 119.8 . . ?
C23 C38 C68 120.3(3) . . ?
C68 C38 H38 119.8 . . ?
C20 C39 H39 120.1 . . ?
C50 C39 C20 119.9(3) . . ?
C50 C39 H39 120.1 . . ?
C28 C40 H40 119.8 . . ?
C33 C40 C28 120.3(3) . . ?
C33 C40 H40 119.8 . . ?
C44 C41 H41 119.5 . . ?
C44 C41 C51 121.0(3) . . ?
C51 C41 H41 119.5 . . ?
C14 C42 H42 121.6 . . ?
C14 C42 C67 116.7(3) . . ?
C67 C42 H42 121.6 . . ?
C16 C43 H43 119.4 . . ?
C49 C43 C16 121.2(2) . . ?
C49 C43 H43 119.4 . . ?
C41 C44 H44 119.3 . . ?
C41 C44 C55 121.4(3) . . ?
C55 C44 H44 119.3 . . ?
C26 C45 H45 120.0 . . ?
C58 C45 C26 120.0(3) . . ?
C58 C45 H45 120.0 . . ?
C29 C46 H46 120.0 . . ?
C29 C46 C54 119.9(3) . . ?
C54 C46 H46 120.0 . . ?
C27 C47 H47 120.2 . . ?
C59 C47 C27 119.7(3) . . ?
C59 C47 H47 120.2 . . ?
C37 C48 H48 119.2 . . ?
C60 C48 C37 121.7(3) . . ?
C60 C48 H48 119.2 . . ?
C21 C49 H49 119.7 . . ?
C43 C49 C21 120.6(3) . . ?
C43 C49 H49 119.7 . . ?
C39 C50 H50 119.8 . . ?
C63 C50 C39 120.5(3) . . ?
C63 C50 H50 119.8 . . ?
C11 C51 C41 117.4(3) . . ?
C11 C51 H51 121.3 . . ?
C41 C51 H51 121.3 . . ?
C10 C52 H52 119.6 . . ?
C72 C52 C10 120.8(3) . . ?
C72 C52 H52 119.6 . . ?
C30 C53 H53 119.7 . . ?
C34 C53 C30 120.6(2) . . ?
C34 C53 H53 119.7 . . ?
C46 C54 H54 119.8 . . ?
C59 C54 C46 120.3(3) . . ?
C59 C54 H54 119.8 . . ?
C18 C55 C44 117.0(3) . . ?
C18 C55 H55 121.5 . . ?
C44 C55 H55 121.5 . . ?
C10 C56 H56 120.2 . . ?
C73 C56 C10 119.7(3) . . ?
C73 C56 H56 120.2 . . ?
C31 C57 H57 119.7 . . ?
C63 C57 C31 120.7(3) . . ?
C63 C57 H57 119.7 . . ?
C45 C58 H58 120.0 . . ?
C45 C58 C66 119.9(3) . . ?
C66 C58 H58 120.0 . . ?
C47 C59 H59 119.9 . . ?
C54 C59 C47 120.3(3) . . ?
C54 C59 H59 119.9 . . ?
C36 C60 H60 119.3 . . ?
C48 C60 C36 121.3(3) . . ?
C48 C60 H60 119.3 . . ?
C23 C61 H61 120.2 . . ?
C64 C61 C23 119.5(3) . . ?
C64 C61 H61 120.2 . . ?
C19 C62 H62 120.3 . . ?
C66 C62 C19 119.4(3) . . ?
C66 C62 H62 120.3 . . ?
C50 C63 H63 120.1 . . ?
C57 C63 C50 119.8(3) . . ?
C57 C63 H63 120.1 . . ?
C61 C64 H64 119.8 . . ?
C61 C64 C65 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.9 . . ?
C68 C65 C64 120.2(3) . . ?
C68 C65 H65 119.9 . . ?
C58 C66 C62 120.8(3) . . ?
C58 C66 H66 119.6 . . ?
C62 C66 H66 119.6 . . ?
C42 C67 H67 119.1 . . ?
C69 C67 C42 121.8(3) . . ?
C69 C67 H67 119.1 . . ?
C38 C68 H68 119.9 . . ?
C65 C68 C38 120.1(3) . . ?
C65 C68 H68 119.9 . . ?
C32 C69 H69 119.4 . . ?
C67 C69 C32 121.1(3) . . ?
C67 C69 H69 119.4 . . ?
C74 C70 H70 119.2 . . ?
C74 C70 C75 121.6(5) . . ?
C75 C70 H70 119.2 . . ?
C72 C71 H71 120.1 . . ?
C72 C71 C73 119.9(3) . . ?
C73 C71 H71 120.1 . . ?
C52 C72 H72 120.1 . . ?
C71 C72 C52 119.7(3) . . ?
C71 C72 H72 120.1 . . ?
C56 C73 C71 120.3(4) . . ?
C56 C73 H73 119.8 . . ?
C71 C73 H73 119.8 . . ?
C70 C74 H74 118.9 . . ?
C70 C74 C78 122.2(6) . . ?
C78 C74 H74 118.9 . . ?
C70 C75 C77 117.3(5) . . ?
C79 C75 C70 122.6(6) . . ?
C79 C75 C77 120.1(5) . . ?
C77 C76 H76 119.1 . . ?
C77 C76 C78 121.8(5) . . ?
C78 C76 H76 119.1 . . ?
C75 C77 H77 121.2 . . ?
C76 C77 C75 117.6(5) . . ?
C76 C77 H77 121.2 . . ?
C74 C78 C76 119.4(6) . . ?
C74 C78 H78 120.3 . . ?
C76 C78 H78 120.3 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C1 C3 -4.8(3) . . . . ?
Yb1 O1 C1 C9 174.84(17) . . . . ?
Yb1 O1 B1 O5 8.52(17) . . . . ?
Yb1 O1 B1 O9 126.82(17) . . . . ?
Yb1 O1 B1 O11 -110.00(17) . . . . ?
Yb1 O2 C3 C1 2.5(3) . . . . ?
Yb1 O2 C3 C30 -178.72(18) . . . . ?
Yb1 O2 B2 O7 0.60(17) . . . . ?
Yb1 O2 B2 O10 121.87(18) . . . . ?
Yb1 O2 B2 O14 -115.62(18) . . . . ?
Yb1 O3 C2 C5 9.5(3) . . . . ?
Yb1 O3 C2 C16 -171.02(19) . . . . ?
Yb1 O3 B3 O6 -19.92(16) . . . . ?
Yb1 O3 B3 O12 97.20(18) . . . . ?
Yb1 O3 B3 O13 -139.17(17) . . . . ?
Yb1 O5 C4 C7 12.0(3) . . . . ?
Yb1 O5 C4 C12 -166.5(2) . . . . ?
Yb1 O5 B1 O1 -8.40(16) . . . . ?
Yb1 O5 B1 O9 -126.80(17) . . . . ?
Yb1 O5 B1 O11 110.12(18) . . . . ?
Yb1 O6 C7 C4 -11.9(3) . . . . ?
Yb1 O6 C7 C13 167.59(19) . . . . ?
Yb1 O6 B3 O3 19.74(15) . . . . ?
Yb1 O6 B3 O12 -97.72(18) . . . . ?
Yb1 O6 B3 O13 139.21(17) . . . . ?
Yb1 O7 C5 C2 -4.7(3) . . . . ?
Yb1 O7 C5 C21 172.96(19) . . . . ?
Yb1 O7 B2 O2 -0.61(17) . . . . ?
Yb1 O7 B2 O10 -119.63(18) . . . . ?
Yb1 O7 B2 O14 116.60(17) . . . . ?
P1 C19 C26 C45 -179.9(2) . . . . ?
P1 C19 C62 C66 -178.9(2) . . . . ?
P1 C20 C31 C57 -176.9(2) . . . . ?
P1 C20 C39 C50 178.0(2) . . . . ?
P1 C27 C29 C46 -178.3(2) . . . . ?
P1 C27 C47 C59 177.9(2) . . . . ?
P2 C8 C17 C35 -179.9(2) . . . . ?
P2 C8 C28 C40 179.1(2) . . . . ?
P2 C10 C52 C72 177.4(3) . . . . ?
P2 C10 C56 C73 -178.1(3) . . . . ?
P2 C23 C38 C68 179.8(3) . . . . ?
P2 C23 C61 C64 179.5(3) . . . . ?
O1 C1 C3 O2 1.4(3) . . . . ?
O1 C1 C3 C30 -177.5(2) . . . . ?
O1 C1 C9 C34 178.7(2) . . . . ?
O2 C3 C30 C53 179.3(2) . . . . ?
O3 C2 C5 O7 -3.0(3) . . . . ?
O3 C2 C5 C21 179.2(2) . . . . ?
O3 C2 C16 C43 -179.1(2) . . . . ?
O4 P1 C19 C26 38.8(2) . . . . ?
O4 P1 C19 C62 -141.1(2) . . . . ?
O4 P1 C20 C31 -131.4(2) . . . . ?
O4 P1 C20 C39 51.5(2) . . . . ?
O4 P1 C27 C29 43.7(2) . . . . ?
O4 P1 C27 C47 -134.3(2) . . . . ?
O5 C4 C7 O6 0.1(3) . . . . ?
O5 C4 C7 C13 -179.4(2) . . . . ?
O5 C4 C12 C24 178.3(2) . . . . ?
O6 C7 C13 C25 -178.3(2) . . . . ?
O7 C5 C21 C49 -177.6(2) . . . . ?
O8 P2 C8 C17 -31.9(2) . . . . ?
O8 P2 C8 C28 148.4(2) . . . . ?
O8 P2 C10 C52 142.1(2) . . . . ?
O8 P2 C10 C56 -39.7(3) . . . . ?
O8 P2 C23 C38 144.4(2) . . . . ?
O8 P2 C23 C61 -35.0(3) . . . . ?
O9 C15 C22 O11 -0.2(3) . . . . ?
O9 C15 C22 C36 -180.0(2) . . . . ?
O9 C15 C37 C48 179.7(2) . . . . ?
O10 C14 C42 C67 179.7(3) . . . . ?
O11 C22 C36 C60 -179.5(2) . . . . ?
O12 C18 C55 C44 -178.9(3) . . . . ?
O13 C11 C18 O12 0.7(3) . . . . ?
O13 C11 C18 C55 -177.6(2) . . . . ?
O13 C11 C51 C41 178.2(3) . . . . ?
O14 C6 C14 O10 -1.2(3) . . . . ?
O14 C6 C14 C42 176.9(2) . . . . ?
O14 C6 C32 C69 -178.2(3) . . . . ?
C1 O1 B1 Yb1 178.3(3) . . . . ?
C1 O1 B1 O5 -173.2(2) . . . . ?
C1 O1 B1 O9 -54.9(3) . . . . ?
C1 O1 B1 O11 68.3(3) . . . . ?
C1 C3 C30 C53 -1.9(4) . . . . ?
C1 C9 C34 C53 -0.3(4) . . . . ?
C2 O3 B3 Yb1 -150.7(2) . . . . ?
C2 O3 B3 O6 -170.61(19) . . . . ?
C2 O3 B3 O12 -53.5(3) . . . . ?
C2 O3 B3 O13 70.1(3) . . . . ?
C2 C5 C21 C49 -0.1(4) . . . . ?
C2 C16 C43 C49 0.0(4) . . . . ?
C3 O2 B2 Yb1 -156.8(2) . . . . ?
C3 O2 B2 O7 -156.2(2) . . . . ?
C3 O2 B2 O10 -34.9(3) . . . . ?
C3 O2 B2 O14 87.6(3) . . . . ?
C3 C1 C9 C34 -1.7(3) . . . . ?
C3 C30 C53 C34 0.0(4) . . . . ?
C4 O5 B1 Yb1 -155.9(3) . . . . ?
C4 O5 B1 O1 -164.3(2) . . . . ?
C4 O5 B1 O9 77.3(3) . . . . ?
C4 O5 B1 O11 -45.8(3) . . . . ?
C4 C7 C13 C25 1.2(4) . . . . ?
C4 C12 C24 C25 0.8(4) . . . . ?
C5 O7 B2 Yb1 -174.0(3) . . . . ?
C5 O7 B2 O2 -174.6(2) . . . . ?
C5 O7 B2 O10 66.3(3) . . . . ?
C5 O7 B2 O14 -57.4(3) . . . . ?
C5 C2 C16 C43 0.4(4) . . . . ?
C5 C21 C49 C43 0.5(4) . . . . ?
C6 O14 B2 Yb1 -175.00(16) . . . . ?
C6 O14 B2 O2 -121.5(2) . . . . ?
C6 O14 B2 O7 133.3(2) . . . . ?
C6 O14 B2 O10 4.5(2) . . . . ?
C6 C14 C42 C67 1.9(4) . . . . ?
C6 C32 C69 C67 0.6(5) . . . . ?
C7 O6 B3 Yb1 145.3(2) . . . . ?
C7 O6 B3 O3 165.02(18) . . . . ?
C7 O6 B3 O12 47.6(3) . . . . ?
C7 O6 B3 O13 -75.5(3) . . . . ?
C7 C4 C12 C24 -0.2(4) . . . . ?
C7 C13 C25 C24 -0.6(4) . . . . ?
C8 P2 C10 C52 -97.3(2) . . . . ?
C8 P2 C10 C56 80.9(2) . . . . ?
C8 P2 C23 C38 22.8(3) . . . . ?
C8 P2 C23 C61 -156.6(2) . . . . ?
C8 C17 C35 C33 0.6(4) . . . . ?
C8 C28 C40 C33 0.8(4) . . . . ?
C9 C1 C3 O2 -178.3(2) . . . . ?
C9 C1 C3 C30 2.8(3) . . . . ?
C9 C34 C53 C30 1.2(4) . . . . ?
C10 P2 C8 C17 -152.43(19) . . . . ?
C10 P2 C8 C28 27.9(2) . . . . ?
C10 P2 C23 C38 -93.9(3) . . . . ?
C10 P2 C23 C61 86.7(3) . . . . ?
C10 C52 C72 C71 0.9(5) . . . . ?
C10 C56 C73 C71 0.4(6) . . . . ?
C11 O13 B3 Yb1 174.6(2) . . . . ?
C11 O13 B3 O3 -132.2(2) . . . . ?
C11 O13 B3 O6 120.8(2) . . . . ?
C11 O13 B3 O12 -5.3(3) . . . . ?
C11 C18 C55 C44 -1.0(4) . . . . ?
C12 C4 C7 O6 178.7(2) . . . . ?
C12 C4 C7 C13 -0.8(4) . . . . ?
C12 C24 C25 C13 -0.4(4) . . . . ?
C14 O10 B2 Yb1 174.32(17) . . . . ?
C14 O10 B2 O2 120.6(2) . . . . ?
C14 O10 B2 O7 -131.4(2) . . . . ?
C14 O10 B2 O14 -5.2(2) . . . . ?
C14 C6 C32 C69 1.4(4) . . . . ?
C14 C42 C67 C69 0.0(5) . . . . ?
C15 O9 B1 Yb1 175.37(17) . . . . ?
C15 O9 B1 O1 122.9(2) . . . . ?
C15 O9 B1 O5 -131.0(2) . . . . ?
C15 O9 B1 O11 -4.1(2) . . . . ?
C15 C22 C36 C60 0.2(4) . . . . ?
C15 C37 C48 C60 -0.3(4) . . . . ?
B1 O1 C1 C3 177.1(2) . . . . ?
B1 O1 C1 C9 -3.2(4) . . . . ?
B1 O5 C4 C7 164.0(2) . . . . ?
B1 O5 C4 C12 -14.5(4) . . . . ?
B1 O9 C15 C22 2.7(2) . . . . ?
B1 O9 C15 C37 -175.7(2) . . . . ?
B1 O11 C22 C15 -2.4(2) . . . . ?
B1 O11 C22 C36 177.3(2) . . . . ?
C16 C2 C5 O7 177.5(2) . . . . ?
C16 C2 C5 C21 -0.3(4) . . . . ?
C16 C43 C49 C21 -0.5(5) . . . . ?
C17 C8 C28 C40 -0.6(4) . . . . ?
C18 O12 B3 Yb1 -174.28(15) . . . . ?
C18 O12 B3 O3 133.3(2) . . . . ?
C18 O12 B3 O6 -121.3(2) . . . . ?
C18 O12 B3 O13 5.7(3) . . . . ?
C18 C11 C51 C41 -1.1(4) . . . . ?
C19 P1 C20 C31 106.1(2) . . . . ?
C19 P1 C20 C39 -71.1(2) . . . . ?
C19 P1 C27 C29 165.6(2) . . . . ?
C19 P1 C27 C47 -12.4(2) . . . . ?
C19 C26 C45 C58 -0.8(4) . . . . ?
C19 C62 C66 C58 -1.7(4) . . . . ?
C20 P1 C19 C26 161.3(2) . . . . ?
C20 P1 C19 C62 -18.5(2) . . . . ?
C20 P1 C27 C29 -78.8(2) . . . . ?
C20 P1 C27 C47 103.2(2) . . . . ?
C20 C31 C57 C63 -0.5(4) . . . . ?
C20 C39 C50 C63 -1.5(5) . . . . ?
C22 O11 B1 Yb1 -175.59(14) . . . . ?
C22 O11 B1 O1 -123.0(2) . . . . ?
C22 O11 B1 O5 130.7(2) . . . . ?
C22 O11 B1 O9 4.0(2) . . . . ?
C22 C15 C37 C48 1.4(4) . . . . ?
C22 C36 C60 C48 0.9(4) . . . . ?
C23 P2 C8 C17 89.9(2) . . . . ?
C23 P2 C8 C28 -89.8(2) . . . . ?
C23 P2 C10 C52 20.2(3) . . . . ?
C23 P2 C10 C56 -161.6(2) . . . . ?
C23 C38 C68 C65 0.7(6) . . . . ?
C23 C61 C64 C65 0.8(6) . . . . ?
C26 C19 C62 C66 1.3(4) . . . . ?
C26 C45 C58 C66 0.4(4) . . . . ?
C27 P1 C19 C26 -82.3(2) . . . . ?
C27 P1 C19 C62 97.9(2) . . . . ?
C27 P1 C20 C31 -9.7(2) . . . . ?
C27 P1 C20 C39 173.2(2) . . . . ?
C27 C29 C46 C54 0.6(4) . . . . ?
C27 C47 C59 C54 0.0(4) . . . . ?
C28 C8 C17 C35 -0.2(4) . . . . ?
C29 C27 C47 C59 -0.1(4) . . . . ?
C29 C46 C54 C59 -0.6(5) . . . . ?
C31 C20 C39 C50 0.8(4) . . . . ?
C31 C57 C63 C50 -0.2(5) . . . . ?
C32 C6 C14 O10 179.2(2) . . . . ?
C32 C6 C14 C42 -2.7(4) . . . . ?
B2 O2 C3 C1 155.2(2) . . . . ?
B2 O2 C3 C30 -26.0(4) . . . . ?
B2 O7 C5 C2 168.3(2) . . . . ?
B2 O7 C5 C21 -14.0(4) . . . . ?
B2 O10 C14 C6 4.0(3) . . . . ?
B2 O10 C14 C42 -173.9(3) . . . . ?
B2 O14 C6 C14 -2.2(3) . . . . ?
B2 O14 C6 C32 177.4(3) . . . . ?
B3 O3 C2 C5 155.1(2) . . . . ?
B3 O3 C2 C16 -25.4(4) . . . . ?
B3 O6 C7 C4 -151.2(2) . . . . ?
B3 O6 C7 C13 28.3(4) . . . . ?
B3 O12 C18 C11 -4.0(3) . . . . ?
B3 O12 C18 C55 174.1(3) . . . . ?
B3 O13 C11 C18 3.0(3) . . . . ?
B3 O13 C11 C51 -176.4(3) . . . . ?
C35 C33 C40 C28 -0.3(4) . . . . ?
C37 C15 C22 O11 178.3(2) . . . . ?
C37 C15 C22 C36 -1.4(4) . . . . ?
C37 C48 C60 C36 -0.9(5) . . . . ?
C38 C23 C61 C64 0.1(5) . . . . ?
C39 C20 C31 C57 0.2(4) . . . . ?
C39 C50 C63 C57 1.2(5) . . . . ?
C40 C33 C35 C17 -0.4(4) . . . . ?
C41 C44 C55 C18 -0.4(5) . . . . ?
C42 C67 C69 C32 -1.3(6) . . . . ?
C44 C41 C51 C11 -0.3(5) . . . . ?
C45 C58 C66 C62 0.8(5) . . . . ?
C46 C54 C59 C47 0.3(5) . . . . ?
C47 C27 C29 C46 -0.2(4) . . . . ?
C51 C11 C18 O12 -180.0(2) . . . . ?
C51 C11 C18 C55 1.8(4) . . . . ?
C51 C41 C44 C55 1.1(5) . . . . ?
C52 C10 C56 C73 0.2(5) . . . . ?
C56 C10 C52 C72 -0.8(5) . . . . ?
C61 C23 C38 C68 -0.8(5) . . . . ?
C61 C64 C65 C68 -0.9(7) . . . . ?
C62 C19 C26 C45 -0.1(4) . . . . ?
C64 C65 C68 C38 0.2(6) . . . . ?
C70 C74 C78 C76 -1.9(8) . . . . ?
C70 C75 C77 C76 -1.1(6) . . . . ?
C72 C71 C73 C56 -0.3(7) . . . . ?
C73 C71 C72 C52 -0.4(6) . . . . ?
C74 C70 C75 C77 0.1(7) . . . . ?
C74 C70 C75 C79 -179.4(5) . . . . ?
C75 C70 C74 C78 1.4(8) . . . . ?
C77 C76 C78 C74 0.8(7) . . . . ?
C78 C76 C77 C75 0.6(7) . . . . ?
C79 C75 C77 C76 178.5(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 47 electrons were 
found in a volume of 715Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH3OH], 1.5[H2O] per Asymmetric Unit 
which account for 48 electrons 
per unit cell.
;
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 0.000 484.1 15.7 '1 CH3OH'
2 0.000 0.500 0.000 230.6 30.9 '3 H2O'

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