# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jkc15ab03_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1979094'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H83 Eu2 O14'
_chemical_formula_sum            'C66 H83 Eu2 O14'
_chemical_formula_weight         1404.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Y O C N H'
_chemical_oxdiff_usercomment     'acid ligand + Yttrium'
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'
Eu Eu -0.1578 3.6682 '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'

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

_cell_length_a                   17.898(3)
_cell_length_b                   24.235(5)
_cell_length_c                   16.184(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.240(19)
_cell_angle_gamma                90
_cell_volume                     6773(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    190
_cell_measurement_theta_max      24.7540
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_unetI/netI     0.1896
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32451
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         3.423
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   88.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7999   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   87.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7999   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   39.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812   77.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   42.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812   77.0000   30.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0236352000
_diffrn_orient_matrix_UB_12      0.0227389000
_diffrn_orient_matrix_UB_13      0.0178964000
_diffrn_orient_matrix_UB_21      -0.0232015000
_diffrn_orient_matrix_UB_22      0.0175912000
_diffrn_orient_matrix_UB_23      -0.0315302000
_diffrn_orient_matrix_UB_31      -0.0242728000
_diffrn_orient_matrix_UB_32      0.0053784000
_diffrn_orient_matrix_UB_33      0.0274249000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.4519 14440 24072
2 0.4643 13078 25102
3 0.0837 11256 25346

_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6233
_reflns_number_total             12251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      0.906
_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)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1267
_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.a Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C010(H010),
 C012(H012), C013(H013), C015(H015), C018(H018), C01A(H01A), C01B(H01B),
 C01C(H01C), C01F(H01F), C01J(H01J), C01S(H01X), C01U(H01Z)
2.b Idealised Me refined as rotating group:
 C01G(H01D,H01E,H01G), C01K(H01H,H01I,H01K), C01L(H01L,H01M,H01N), C01N(H01O,
 H01P,H01Q), C01Q(H01R,H01S,H01T), C01R(H01U,H01V,H01W), C01T(H01Y,H,HA),
 C01V(H01,HB,HC), C01W(H0AA,HD,HE), C01X(H1AA,HF,HG), C01Y(H2AA,HH,HI),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C024(H02J,
 H02K,H02L), C025(H02M,H02N,H02O), C026(H02P,H02Q,H02R), C027(H02S,H02T,H02U),
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Eu01 Eu 0.25893(2) 0.31926(2) 0.66969(3) 0.02759(13) Uani 1 1 d . . . . .
Eu02 Eu 0.65811(2) 0.33927(2) 0.60443(3) 0.03063(14) Uani 1 1 d . . . . .
O003 O 0.6206(3) 0.3748(2) 0.7193(4) 0.0334(14) Uani 1 1 d . . . . .
O004 O 0.1857(3) 0.2396(2) 0.6420(4) 0.0362(15) Uani 1 1 d . . . . .
O005 O 0.2950(3) 0.3601(2) 0.5570(3) 0.0292(14) Uani 1 1 d . . . . .
O006 O 0.2162(3) 0.3876(2) 0.7468(4) 0.0408(16) Uani 1 1 d . . . . .
O007 O 0.5923(3) 0.2600(2) 0.6283(4) 0.0325(14) Uani 1 1 d . . . . .
O008 O 0.7646(3) 0.3787(3) 0.6975(4) 0.0415(16) Uani 1 1 d . . . . .
O009 O 0.3393(3) 0.2474(2) 0.6545(4) 0.0401(16) Uani 1 1 d . . . . .
O00A O 0.1479(3) 0.3468(2) 0.5716(4) 0.0352(14) Uani 1 1 d . . . . .
O00B O 0.5483(3) 0.3845(2) 0.5292(4) 0.0379(15) Uani 1 1 d . . . . .
O00C O 0.3686(3) 0.3632(2) 0.7548(4) 0.0350(15) Uani 1 1 d . . . . .
O00D O 0.6962(3) 0.3994(2) 0.5144(4) 0.0435(17) Uani 1 1 d . . . . .
O00E O 0.7459(3) 0.2680(3) 0.6345(5) 0.0526(19) Uani 1 1 d . . . . .
O00F O 0.6453(6) 0.2900(3) 0.4696(5) 0.096(3) Uani 1 1 d . . . . .
C00G C 0.2450(5) 0.4145(3) 0.8137(6) 0.028(2) Uani 1 1 d . . . . .
O00H O 0.2536(6) 0.2791(3) 0.8062(5) 0.099(4) Uani 1 1 d . . . . .
C00I C 0.7833(5) 0.3973(3) 0.7727(6) 0.030(2) Uani 1 1 d . . . . .
C00J C 0.6512(4) 0.3981(3) 0.7912(5) 0.026(2) Uani 1 1 d . . . . .
C00K C 0.7296(5) 0.4082(3) 0.8217(5) 0.034(2) Uani 1 1 d . . . . .
C00L C 0.3166(4) 0.4183(3) 0.4492(5) 0.031(2) Uani 1 1 d . . . . .
C00M C 0.6629(5) 0.4268(4) 0.4485(6) 0.032(2) Uani 1 1 d . . . . .
C00N C 0.6063(5) 0.2088(4) 0.6302(5) 0.035(2) Uani 1 1 d . . . . .
C00O C 0.1976(5) 0.1882(4) 0.6450(5) 0.028(2) Uani 1 1 d . . . . .
C00P C 0.1293(5) 0.3756(4) 0.5041(6) 0.034(2) Uani 1 1 d . . . . .
C00Q C 0.2694(5) 0.1652(3) 0.6505(6) 0.036(2) Uani 1 1 d . . . . .
H00Q H 0.2732 0.1261 0.6523 0.044 Uiso 1 1 calc R . . . .
C00R C 0.3824(5) 0.3941(3) 0.8189(5) 0.027(2) Uani 1 1 d . . . . .
C00S C 0.4720(6) 0.1952(4) 0.6429(6) 0.043(3) Uani 1 1 d . . . . .
H00S H 0.4655 0.2338 0.6339 0.051 Uiso 1 1 calc R . . . .
C00T C 0.6760(5) 0.1864(4) 0.6231(6) 0.041(2) Uani 1 1 d . . . . .
H00T H 0.6779 0.1477 0.6152 0.049 Uiso 1 1 calc R . . . .
C00U C 0.4103(5) 0.1651(4) 0.6551(6) 0.038(2) Uani 1 1 d . . . . .
C00V C 0.4197(5) 0.4730(4) 0.3771(6) 0.042(2) Uani 1 1 d . . . . .
H00V H 0.4548 0.4920 0.3522 0.051 Uiso 1 1 calc R . . . .
C00W C 0.3249(5) 0.4188(3) 0.8512(5) 0.035(2) Uani 1 1 d . . . . .
H00W H 0.3414 0.4401 0.9021 0.042 Uiso 1 1 calc R . . . .
C00X C 0.2627(5) 0.3894(3) 0.4923(5) 0.028(2) Uani 1 1 d . . . . .
C00Y C 0.5414(5) 0.1725(3) 0.6430(5) 0.033(2) Uani 1 1 d . . . . .
C00Z C 0.1863(5) 0.4446(4) 0.8512(6) 0.035(2) Uani 1 1 d . . . . .
C010 C 0.3940(4) 0.4060(3) 0.4735(5) 0.028(2) Uani 1 1 d . . . . .
H010 H 0.4122 0.3789 0.5165 0.033 Uiso 1 1 calc R . . . .
C011 C 0.3367(5) 0.1951(4) 0.6535(5) 0.035(2) Uani 1 1 d . . . . .
C012 C 0.2903(5) 0.4591(4) 0.3874(6) 0.040(2) Uani 1 1 d . . . . .
H012 H 0.2368 0.4678 0.3692 0.048 Uiso 1 1 calc R . . . .
C013 C 0.5835(5) 0.4375(4) 0.4256(5) 0.036(2) Uani 1 1 d . . . . .
H013 H 0.5642 0.4610 0.3779 0.043 Uiso 1 1 calc R . . . .
C014 C 0.8712(5) 0.4075(4) 0.8097(6) 0.043(3) Uani 1 1 d . . . . .
C015 C 0.6207(5) 0.4353(3) 0.9236(6) 0.035(2) Uani 1 1 d . . . . .
H015 H 0.6734 0.4454 0.9460 0.041 Uiso 1 1 calc R . . . .
C016 C 0.5312(5) 0.4171(3) 0.4656(5) 0.027(2) Uani 1 1 d . . . . .
C017 C 0.7156(5) 0.4472(4) 0.3939(6) 0.035(2) Uani 1 1 d . . . . .
C018 C 0.5493(5) 0.1164(4) 0.6561(6) 0.039(2) Uani 1 1 d . . . . .
H018 H 0.5964 0.0991 0.6541 0.047 Uiso 1 1 calc R . . . .
C019 C 0.0428(5) 0.3862(4) 0.4701(6) 0.040(2) Uani 1 1 d . . . . .
C01A C 0.5187(5) 0.3990(3) 0.8119(5) 0.031(2) Uani 1 1 d . . . . .
H01A H 0.5013 0.3835 0.7562 0.037 Uiso 1 1 calc R . . . .
C01B C 0.4930(5) 0.4310(4) 0.9401(6) 0.047(3) Uani 1 1 d . . . . .
H01B H 0.4581 0.4370 0.9744 0.056 Uiso 1 1 calc R . . . .
C01C C 0.3425(6) 0.4864(4) 0.3531(6) 0.049(3) Uani 1 1 d . . . . .
H01C H 0.3249 0.5150 0.3124 0.059 Uiso 1 1 calc R . . . .
C01D C 0.1260(5) 0.1523(4) 0.6434(6) 0.041(2) Uani 1 1 d . . . . .
C01E C 0.4470(5) 0.4322(3) 0.4367(5) 0.028(2) Uani 1 1 d . . . . .
C01F C 0.5686(5) 0.4442(4) 0.9699(6) 0.047(3) Uani 1 1 d . . . . .
H01F H 0.5860 0.4602 1.0253 0.056 Uiso 1 1 calc R . . . .
C01G C 0.6816(6) 0.4944(4) 0.3364(6) 0.053(3) Uani 1 1 d . . . . .
H01D H 0.6382 0.4811 0.2903 0.080 Uiso 1 1 calc GR . . . .
H01E H 0.7213 0.5102 0.3118 0.080 Uiso 1 1 calc GR . . . .
H01G H 0.6632 0.5227 0.3696 0.080 Uiso 1 1 calc GR . . . .
C01H C 0.4665(5) 0.4082(3) 0.8574(6) 0.029(2) Uani 1 1 d . . . . .
C01I C 0.5960(5) 0.4113(3) 0.8432(5) 0.028(2) Uani 1 1 d . . . . .
C01J C 0.1827(5) 0.3956(3) 0.4624(6) 0.034(2) Uani 1 1 d . . . . .
H01J H 0.1632 0.4148 0.4100 0.041 Uiso 1 1 calc R . . . .
C01K C 0.0642(5) 0.1682(4) 0.5628(6) 0.057(3) Uani 1 1 d . . . . .
H01H H 0.0530 0.2077 0.5643 0.085 Uiso 1 1 calc GR . . . .
H01I H 0.0169 0.1470 0.5598 0.085 Uiso 1 1 calc GR . . . .
H01K H 0.0828 0.1601 0.5123 0.085 Uiso 1 1 calc GR . . . .
C01L C 0.0211(5) 0.4243(5) 0.3935(7) 0.063(3) Uani 1 1 d . . . . .
H01L H 0.0496 0.4591 0.4072 0.095 Uiso 1 1 calc GR . . . .
H01M H -0.0347 0.4318 0.3791 0.095 Uiso 1 1 calc GR . . . .
H01N H 0.0342 0.4068 0.3446 0.095 Uiso 1 1 calc GR . . . .
C01M C 0.7424(5) 0.2161(4) 0.6268(6) 0.043(3) Uani 1 1 d . . . . .
C01N C 0.8911(5) 0.4340(4) 0.8971(6) 0.056(3) Uani 1 1 d . . . . .
H01O H 0.8713 0.4719 0.8923 0.084 Uiso 1 1 calc GR . . . .
H01P H 0.9474 0.4345 0.9205 0.084 Uiso 1 1 calc GR . . . .
H01Q H 0.8674 0.4129 0.9352 0.084 Uiso 1 1 calc GR . . . .
C01P C 0.8189(6) 0.1892(4) 0.6257(7) 0.052(3) Uani 1 1 d . . . . .
C01Q C 0.7289(7) 0.3962(4) 0.3421(7) 0.064(3) Uani 1 1 d . . . . .
H01R H 0.7575 0.3681 0.3814 0.096 Uiso 1 1 calc GR . . . .
H01S H 0.7589 0.4071 0.3020 0.096 Uiso 1 1 calc GR . . . .
H01T H 0.6788 0.3812 0.3101 0.096 Uiso 1 1 calc GR . . . .
C01R C 0.1323(6) 0.4019(4) 0.8720(7) 0.058(3) Uani 1 1 d . . . . .
H01U H 0.1069 0.3815 0.8199 0.086 Uiso 1 1 calc GR . . . .
H01V H 0.0931 0.4203 0.8946 0.086 Uiso 1 1 calc GR . . . .
H01W H 0.1620 0.3762 0.9150 0.086 Uiso 1 1 calc GR . . . .
C01S C 0.4214(5) 0.1094(4) 0.6705(6) 0.042(2) Uani 1 1 d . . . . .
H01X H 0.3805 0.0875 0.6802 0.050 Uiso 1 1 calc R . . . .
C01T C 0.2234(6) 0.4786(4) 0.9308(6) 0.060(3) Uani 1 1 d . . . . .
H01Y H 0.2499 0.4539 0.9772 0.090 Uiso 1 1 calc GR . . . .
H H 0.1833 0.4993 0.9484 0.090 Uiso 1 1 calc GR . . . .
HA H 0.2610 0.5043 0.9178 0.090 Uiso 1 1 calc GR . . . .
C01U C 0.4915(5) 0.0853(4) 0.6718(6) 0.046(3) Uani 1 1 d . . . . .
H01Z H 0.4993 0.0471 0.6838 0.056 Uiso 1 1 calc R . . . .
C01V C 0.8973(6) 0.4443(5) 0.7487(7) 0.066(3) Uani 1 1 d . . . . .
H01 H 0.8905 0.4253 0.6937 0.099 Uiso 1 1 calc GR . . . .
HB H 0.9521 0.4535 0.7722 0.099 Uiso 1 1 calc GR . . . .
HC H 0.8664 0.4783 0.7400 0.099 Uiso 1 1 calc GR . . . .
C01W C 0.7946(5) 0.4634(4) 0.4529(6) 0.051(3) Uani 1 1 d . . . . .
H0AA H 0.7879 0.4938 0.4902 0.076 Uiso 1 1 calc GR . . . .
HD H 0.8291 0.4750 0.4182 0.076 Uiso 1 1 calc GR . . . .
HE H 0.8172 0.4316 0.4881 0.076 Uiso 1 1 calc GR . . . .
C01X C 0.8115(7) 0.1287(5) 0.6028(10) 0.097(5) Uani 1 1 d . . . . .
H1AA H 0.7960 0.1082 0.6478 0.145 Uiso 1 1 calc GR . . . .
HF H 0.8614 0.1147 0.5974 0.145 Uiso 1 1 calc GR . . . .
HG H 0.7722 0.1238 0.5483 0.145 Uiso 1 1 calc GR . . . .
C01Y C 0.0019(6) 0.3305(5) 0.4477(8) 0.088(4) Uani 1 1 d . . . . .
H2AA H 0.0258 0.3102 0.4090 0.132 Uiso 1 1 calc GR . . . .
HH H -0.0530 0.3367 0.4196 0.132 Uiso 1 1 calc GR . . . .
HI H 0.0068 0.3091 0.5002 0.132 Uiso 1 1 calc GR . . . .
C020 C 0.0160(6) 0.4138(5) 0.5440(7) 0.076(4) Uani 1 1 d . . . . .
H02A H 0.0291 0.3898 0.5946 0.113 Uiso 1 1 calc GR . . . .
H02B H -0.0402 0.4196 0.5261 0.113 Uiso 1 1 calc GR . . . .
H02C H 0.0422 0.4494 0.5581 0.113 Uiso 1 1 calc GR . . . .
C021 C 0.1388(6) 0.4826(4) 0.7826(7) 0.064(3) Uani 1 1 d . . . . .
H02D H 0.1717 0.5127 0.7718 0.096 Uiso 1 1 calc GR . . . .
H02E H 0.0958 0.4981 0.8021 0.096 Uiso 1 1 calc GR . . . .
H02F H 0.1182 0.4617 0.7297 0.096 Uiso 1 1 calc GR . . . .
C022 C 0.1415(6) 0.0908(4) 0.6415(9) 0.085(4) Uani 1 1 d . . . . .
H02G H 0.1639 0.0825 0.5938 0.127 Uiso 1 1 calc GR . . . .
H02H H 0.0927 0.0706 0.6339 0.127 Uiso 1 1 calc GR . . . .
H02I H 0.1777 0.0797 0.6955 0.127 Uiso 1 1 calc GR . . . .
C024 C 0.9104(5) 0.3510(4) 0.8143(8) 0.081(4) Uani 1 1 d . . . . .
H02J H 0.8944 0.3278 0.8563 0.121 Uiso 1 1 calc GR . . . .
H02K H 0.9667 0.3558 0.8318 0.121 Uiso 1 1 calc GR . . . .
H02L H 0.8951 0.3333 0.7579 0.121 Uiso 1 1 calc GR . . . .
C025 C 0.0988(6) 0.1674(5) 0.7211(7) 0.074(4) Uani 1 1 d . . . . .
H02M H 0.1385 0.1569 0.7730 0.111 Uiso 1 1 calc GR . . . .
H02N H 0.0506 0.1477 0.7193 0.111 Uiso 1 1 calc GR . . . .
H02O H 0.0898 0.2072 0.7214 0.111 Uiso 1 1 calc GR . . . .
C026 C 0.8554(8) 0.2201(6) 0.5666(11) 0.131(7) Uani 1 1 d . . . . .
H02P H 0.8254 0.2141 0.5073 0.196 Uiso 1 1 calc GR . . . .
H02Q H 0.9085 0.2068 0.5738 0.196 Uiso 1 1 calc GR . . . .
H02R H 0.8564 0.2596 0.5800 0.196 Uiso 1 1 calc GR . . . .
C027 C 0.8709(7) 0.1939(6) 0.7159(9) 0.120(6) Uani 1 1 d . . . . .
H02S H 0.8846 0.2326 0.7289 0.179 Uiso 1 1 calc GR . . . .
H02T H 0.9182 0.1723 0.7205 0.179 Uiso 1 1 calc GR . . . .
H02U H 0.8437 0.1797 0.7567 0.179 Uiso 1 1 calc GR . . . .
C1 C 0.2075(9) 0.2546(5) 0.9223(8) 0.086(4) Uani 1 1 d . . . . .
H1A H 0.1623 0.2770 0.8946 0.129 Uiso 1 1 calc GR . . . .
H1B H 0.2263 0.2654 0.9826 0.129 Uiso 1 1 calc GR . . . .
H1C H 0.1929 0.2156 0.9187 0.129 Uiso 1 1 calc GR . . . .
C2 C 0.2696(9) 0.2635(4) 0.8785(9) 0.072(4) Uani 1 1 d . . . . .
C4 C 0.6632(12) 0.2458(6) 0.3525(10) 0.149(8) Uani 1 1 d . . . . .
H4A H 0.7157 0.2605 0.3746 0.223 Uiso 1 1 calc GR . . . .
H4B H 0.6421 0.2579 0.2932 0.223 Uiso 1 1 calc GR . . . .
H4C H 0.6649 0.2054 0.3546 0.223 Uiso 1 1 calc GR . . . .
C5 C 0.6133(9) 0.2663(5) 0.4058(8) 0.071(4) Uani 1 1 d . . . . .
C6 C 0.3475(10) 0.2506(7) 0.9265(12) 0.143(7) Uani 1 1 d . . . . .
H6A H 0.3799 0.2449 0.8870 0.214 Uiso 1 1 calc GR . . . .
H6B H 0.3472 0.2169 0.9599 0.214 Uiso 1 1 calc GR . . . .
H6C H 0.3684 0.2811 0.9654 0.214 Uiso 1 1 calc GR . . . .
C9 C 0.5313(13) 0.2586(11) 0.3782(16) 0.236(13) Uani 1 1 d . . . . .
H9A H 0.5123 0.2461 0.4266 0.354 Uiso 1 1 calc GR . . . .
H9B H 0.5190 0.2309 0.3325 0.354 Uiso 1 1 calc GR . . . .
H9C H 0.5063 0.2936 0.3564 0.354 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu01 O004 2.311(6) . ?
Eu01 O005 2.311(5) . ?
Eu01 O006 2.321(5) . ?
Eu01 O009 2.313(6) . ?
Eu01 O00A 2.292(6) . ?
Eu01 O00C 2.337(5) . ?
Eu01 O00H 2.438(8) . ?
Eu02 O003 2.304(6) . ?
Eu02 O007 2.338(6) . ?
Eu02 O008 2.303(6) . ?
Eu02 O00B 2.300(6) . ?
Eu02 O00D 2.288(6) . ?
Eu02 O00E 2.299(6) . ?
Eu02 O00F 2.445(8) . ?
O003 C00J 1.279(9) . ?
O004 C00O 1.262(9) . ?
O005 C00X 1.272(9) . ?
O006 C00G 1.252(9) . ?
O007 C00N 1.265(9) . ?
O008 C00I 1.257(10) . ?
O009 C011 1.268(9) . ?
O00A C00P 1.266(10) . ?
O00B C016 1.269(9) . ?
O00C C00R 1.251(9) . ?
O00D C00M 1.265(9) . ?
O00E C01M 1.264(10) . ?
O00F C5 1.189(13) . ?
C00G C00W 1.403(11) . ?
C00G C00Z 1.529(11) . ?
O00H C2 1.191(13) . ?
C00I C00K 1.424(11) . ?
C00I C014 1.548(11) . ?
C00J C00K 1.382(11) . ?
C00J C01I 1.490(11) . ?
C00L C00X 1.503(11) . ?
C00L C010 1.370(10) . ?
C00L C012 1.396(11) . ?
C00M C013 1.396(11) . ?
C00M C017 1.533(11) . ?
C00N C00T 1.392(11) . ?
C00N C00Y 1.515(12) . ?
C00O C00Q 1.382(11) . ?
C00O C01D 1.543(11) . ?
C00P C019 1.524(11) . ?
C00P C01J 1.392(12) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.396(11) . ?
C00R C00W 1.404(11) . ?
C00R C01H 1.510(11) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.380(12) . ?
C00S C00Y 1.358(12) . ?
C00T H00T 0.9500 . ?
C00T C01M 1.378(12) . ?
C00U C011 1.499(11) . ?
C00U C01S 1.376(11) . ?
C00V H00V 0.9500 . ?
C00V C01C 1.373(12) . ?
C00V C01E 1.378(11) . ?
C00W H00W 0.9500 . ?
C00X C01J 1.394(11) . ?
C00Y C018 1.377(11) . ?
C00Z C01R 1.512(12) . ?
C00Z C01T 1.526(12) . ?
C00Z C021 1.520(13) . ?
C010 H010 0.9500 . ?
C010 C01E 1.397(11) . ?
C012 H012 0.9500 . ?
C012 C01C 1.376(12) . ?
C013 H013 0.9500 . ?
C013 C016 1.363(11) . ?
C014 C01N 1.508(12) . ?
C014 C01V 1.495(13) . ?
C014 C024 1.532(13) . ?
C015 H015 0.9500 . ?
C015 C01F 1.358(11) . ?
C015 C01I 1.388(11) . ?
C016 C01E 1.501(11) . ?
C017 C01G 1.498(12) . ?
C017 C01Q 1.547(13) . ?
C017 C01W 1.534(12) . ?
C018 H018 0.9500 . ?
C018 C01U 1.356(11) . ?
C019 C01L 1.513(12) . ?
C019 C01Y 1.532(13) . ?
C019 C020 1.552(13) . ?
C01A H01A 0.9500 . ?
C01A C01H 1.351(11) . ?
C01A C01I 1.376(11) . ?
C01B H01B 0.9500 . ?
C01B C01F 1.350(12) . ?
C01B C01H 1.410(11) . ?
C01C H01C 0.9500 . ?
C01D C01K 1.522(12) . ?
C01D C022 1.516(13) . ?
C01D C025 1.508(13) . ?
C01F H01F 0.9500 . ?
C01G H01D 0.9800 . ?
C01G H01E 0.9800 . ?
C01G H01G 0.9800 . ?
C01J H01J 0.9500 . ?
C01K H01H 0.9800 . ?
C01K H01I 0.9800 . ?
C01K H01K 0.9800 . ?
C01L H01L 0.9800 . ?
C01L H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01M C01P 1.521(12) . ?
C01N H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01P C01X 1.511(14) . ?
C01P C026 1.494(14) . ?
C01P C027 1.515(15) . ?
C01Q H01R 0.9800 . ?
C01Q H01S 0.9800 . ?
C01Q H01T 0.9800 . ?
C01R H01U 0.9800 . ?
C01R H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01S H01X 0.9500 . ?
C01S C01U 1.379(12) . ?
C01T H01Y 0.9800 . ?
C01T H 0.9800 . ?
C01T HA 0.9800 . ?
C01U H01Z 0.9500 . ?
C01V H01 0.9800 . ?
C01V HB 0.9800 . ?
C01V HC 0.9800 . ?
C01W H0AA 0.9800 . ?
C01W HD 0.9800 . ?
C01W HE 0.9800 . ?
C01X H1AA 0.9800 . ?
C01X HF 0.9800 . ?
C01X HG 0.9800 . ?
C01Y H2AA 0.9800 . ?
C01Y HH 0.9800 . ?
C01Y HI 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C025 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C026 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C027 H02T 0.9800 . ?
C027 H02U 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.483(17) . ?
C2 C6 1.442(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.480(19) . ?
C5 C9 1.43(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
O004 Eu01 O006 116.8(2) . . ?
O004 Eu01 O00C 147.2(2) . . ?
O004 Eu01 O00H 71.8(2) . . ?
O005 Eu01 O004 117.80(19) . . ?
O005 Eu01 O006 108.6(2) . . ?
O005 Eu01 O009 85.9(2) . . ?
O005 Eu01 O00C 84.53(19) . . ?
O005 Eu01 O00H 166.2(3) . . ?
O006 Eu01 O00C 72.69(19) . . ?
O006 Eu01 O00H 72.6(3) . . ?
O009 Eu01 O004 71.75(19) . . ?
O009 Eu01 O006 153.7(2) . . ?
O009 Eu01 O00C 87.49(19) . . ?
O009 Eu01 O00H 88.2(3) . . ?
O00A Eu01 O004 76.4(2) . . ?
O00A Eu01 O005 72.56(19) . . ?
O00A Eu01 O006 79.4(2) . . ?
O00A Eu01 O009 126.6(2) . . ?
O00A Eu01 O00C 135.8(2) . . ?
O00A Eu01 O00H 120.7(3) . . ?
O00C Eu01 O00H 82.8(3) . . ?
O003 Eu02 O007 84.68(19) . . ?
O003 Eu02 O00F 157.5(3) . . ?
O007 Eu02 O00F 79.2(3) . . ?
O008 Eu02 O003 71.55(19) . . ?
O008 Eu02 O007 126.8(2) . . ?
O008 Eu02 O00F 130.8(3) . . ?
O00B Eu02 O003 81.9(2) . . ?
O00B Eu02 O007 94.66(19) . . ?
O00B Eu02 O008 126.4(2) . . ?
O00B Eu02 O00F 83.9(3) . . ?
O00D Eu02 O003 118.3(2) . . ?
O00D Eu02 O007 151.2(2) . . ?
O00D Eu02 O008 79.5(2) . . ?
O00D Eu02 O00B 73.5(2) . . ?
O00D Eu02 O00E 108.1(2) . . ?
O00D Eu02 O00F 73.5(3) . . ?
O00E Eu02 O003 116.0(2) . . ?
O00E Eu02 O007 72.20(19) . . ?
O00E Eu02 O008 76.8(2) . . ?
O00E Eu02 O00B 155.7(2) . . ?
O00E Eu02 O00F 73.7(3) . . ?
C00J O003 Eu02 138.8(5) . . ?
C00O O004 Eu01 137.4(5) . . ?
C00X O005 Eu01 136.7(5) . . ?
C00G O006 Eu01 135.8(5) . . ?
C00N O007 Eu02 134.8(5) . . ?
C00I O008 Eu02 138.3(5) . . ?
C011 O009 Eu01 137.1(5) . . ?
C00P O00A Eu01 137.9(5) . . ?
C016 O00B Eu02 135.7(5) . . ?
C00R O00C Eu01 135.5(5) . . ?
C00M O00D Eu02 135.9(5) . . ?
C01M O00E Eu02 135.5(6) . . ?
C5 O00F Eu02 157.2(11) . . ?
O006 C00G C00W 123.7(7) . . ?
O006 C00G C00Z 114.9(7) . . ?
C00W C00G C00Z 121.4(8) . . ?
C2 O00H Eu01 163.8(10) . . ?
O008 C00I C00K 123.9(8) . . ?
O008 C00I C014 114.7(7) . . ?
C00K C00I C014 121.4(8) . . ?
O003 C00J C00K 123.7(8) . . ?
O003 C00J C01I 114.8(7) . . ?
C00K C00J C01I 121.4(8) . . ?
C00J C00K C00I 122.7(8) . . ?
C010 C00L C00X 119.3(7) . . ?
C010 C00L C012 118.9(8) . . ?
C012 C00L C00X 121.7(7) . . ?
O00D C00M C013 122.8(8) . . ?
O00D C00M C017 115.5(7) . . ?
C013 C00M C017 121.7(8) . . ?
O007 C00N C00T 123.8(8) . . ?
O007 C00N C00Y 114.8(7) . . ?
C00T C00N C00Y 121.4(8) . . ?
O004 C00O C00Q 123.0(7) . . ?
O004 C00O C01D 115.1(7) . . ?
C00Q C00O C01D 121.8(8) . . ?
O00A C00P C019 114.5(8) . . ?
O00A C00P C01J 123.5(8) . . ?
C01J C00P C019 122.0(8) . . ?
C00O C00Q H00Q 117.6 . . ?
C00O C00Q C011 124.9(8) . . ?
C011 C00Q H00Q 117.6 . . ?
O00C C00R C00W 124.1(7) . . ?
O00C C00R C01H 115.8(7) . . ?
C00W C00R C01H 119.9(7) . . ?
C00U C00S H00S 118.3 . . ?
C00Y C00S H00S 118.3 . . ?
C00Y C00S C00U 123.5(8) . . ?
C00N C00T H00T 117.5 . . ?
C01M C00T C00N 125.1(8) . . ?
C01M C00T H00T 117.5 . . ?
C00S C00U C011 118.3(8) . . ?
C01S C00U C00S 117.4(8) . . ?
C01S C00U C011 124.3(8) . . ?
C01C C00V H00V 119.6 . . ?
C01C C00V C01E 120.8(8) . . ?
C01E C00V H00V 119.6 . . ?
C00G C00W H00W 117.6 . . ?
C00R C00W C00G 124.7(8) . . ?
C00R C00W H00W 117.6 . . ?
O005 C00X C00L 115.8(7) . . ?
O005 C00X C01J 123.3(8) . . ?
C01J C00X C00L 121.0(7) . . ?
C00S C00Y C00N 119.9(8) . . ?
C00S C00Y C018 117.2(8) . . ?
C018 C00Y C00N 122.9(7) . . ?
C01R C00Z C00G 108.0(7) . . ?
C01R C00Z C01T 110.1(8) . . ?
C01R C00Z C021 108.1(8) . . ?
C01T C00Z C00G 113.6(7) . . ?
C021 C00Z C00G 108.1(7) . . ?
C021 C00Z C01T 108.9(8) . . ?
C00L C010 H010 119.1 . . ?
C00L C010 C01E 121.8(8) . . ?
C01E C010 H010 119.1 . . ?
O009 C011 C00Q 123.2(8) . . ?
O009 C011 C00U 117.1(7) . . ?
C00Q C011 C00U 119.7(8) . . ?
C00L C012 H012 120.2 . . ?
C01C C012 C00L 119.6(8) . . ?
C01C C012 H012 120.2 . . ?
C00M C013 H013 117.1 . . ?
C016 C013 C00M 125.9(8) . . ?
C016 C013 H013 117.1 . . ?
C01N C014 C00I 113.4(8) . . ?
C01N C014 C024 110.0(8) . . ?
C01V C014 C00I 107.5(8) . . ?
C01V C014 C01N 109.1(8) . . ?
C01V C014 C024 110.3(9) . . ?
C024 C014 C00I 106.4(7) . . ?
C01F C015 H015 120.4 . . ?
C01F C015 C01I 119.3(8) . . ?
C01I C015 H015 120.4 . . ?
O00B C016 C013 124.1(8) . . ?
O00B C016 C01E 114.4(7) . . ?
C013 C016 C01E 121.5(7) . . ?
C00M C017 C01Q 105.1(7) . . ?
C00M C017 C01W 109.2(7) . . ?
C01G C017 C00M 113.2(7) . . ?
C01G C017 C01Q 111.6(8) . . ?
C01G C017 C01W 110.4(8) . . ?
C01W C017 C01Q 107.0(8) . . ?
C00Y C018 H018 119.2 . . ?
C01U C018 C00Y 121.6(8) . . ?
C01U C018 H018 119.2 . . ?
C00P C019 C01Y 108.3(8) . . ?
C00P C019 C020 106.6(7) . . ?
C01L C019 C00P 114.5(8) . . ?
C01L C019 C01Y 109.9(8) . . ?
C01L C019 C020 107.7(8) . . ?
C01Y C019 C020 109.7(9) . . ?
C01H C01A H01A 118.8 . . ?
C01H C01A C01I 122.4(8) . . ?
C01I C01A H01A 118.8 . . ?
C01F C01B H01B 120.4 . . ?
C01F C01B C01H 119.1(8) . . ?
C01H C01B H01B 120.4 . . ?
C00V C01C C012 120.7(8) . . ?
C00V C01C H01C 119.7 . . ?
C012 C01C H01C 119.7 . . ?
C01K C01D C00O 106.6(7) . . ?
C022 C01D C00O 113.5(7) . . ?
C022 C01D C01K 109.1(9) . . ?
C025 C01D C00O 107.3(7) . . ?
C025 C01D C01K 109.4(8) . . ?
C025 C01D C022 110.8(9) . . ?
C00V C01E C010 118.0(8) . . ?
C00V C01E C016 122.3(8) . . ?
C010 C01E C016 119.6(7) . . ?
C015 C01F H01F 118.9 . . ?
C01B C01F C015 122.3(8) . . ?
C01B C01F H01F 118.9 . . ?
C017 C01G H01D 109.5 . . ?
C017 C01G H01E 109.5 . . ?
C017 C01G H01G 109.5 . . ?
H01D C01G H01E 109.5 . . ?
H01D C01G H01G 109.5 . . ?
H01E C01G H01G 109.5 . . ?
C01A C01H C00R 119.7(8) . . ?
C01A C01H C01B 118.3(8) . . ?
C01B C01H C00R 122.0(8) . . ?
C015 C01I C00J 121.7(7) . . ?
C01A C01I C00J 119.8(7) . . ?
C01A C01I C015 118.5(8) . . ?
C00P C01J C00X 124.6(8) . . ?
C00P C01J H01J 117.7 . . ?
C00X C01J H01J 117.7 . . ?
C01D C01K H01H 109.5 . . ?
C01D C01K H01I 109.5 . . ?
C01D C01K H01K 109.5 . . ?
H01H C01K H01I 109.5 . . ?
H01H C01K H01K 109.5 . . ?
H01I C01K H01K 109.5 . . ?
C019 C01L H01L 109.5 . . ?
C019 C01L H01M 109.5 . . ?
C019 C01L H01N 109.5 . . ?
H01L C01L H01M 109.5 . . ?
H01L C01L H01N 109.5 . . ?
H01M C01L H01N 109.5 . . ?
O00E C01M C00T 123.0(8) . . ?
O00E C01M C01P 114.0(8) . . ?
C00T C01M C01P 123.0(9) . . ?
C014 C01N H01O 109.5 . . ?
C014 C01N H01P 109.5 . . ?
C014 C01N H01Q 109.5 . . ?
H01O C01N H01P 109.5 . . ?
H01O C01N H01Q 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
C01X C01P C01M 113.5(9) . . ?
C026 C01P C01M 109.8(8) . . ?
C026 C01P C01X 110.8(10) . . ?
C026 C01P C027 108.5(12) . . ?
C027 C01P C01M 106.5(9) . . ?
C027 C01P C01X 107.5(10) . . ?
C017 C01Q H01R 109.5 . . ?
C017 C01Q H01S 109.5 . . ?
C017 C01Q H01T 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
H01R C01Q H01T 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
C00Z C01R H01U 109.5 . . ?
C00Z C01R H01V 109.5 . . ?
C00Z C01R H01W 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 109.5 . . ?
C00U C01S H01X 119.8 . . ?
C00U C01S C01U 120.4(8) . . ?
C01U C01S H01X 119.8 . . ?
C00Z C01T H01Y 109.5 . . ?
C00Z C01T H 109.5 . . ?
C00Z C01T HA 109.5 . . ?
H01Y C01T H 109.5 . . ?
H01Y C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C018 C01U C01S 119.8(8) . . ?
C018 C01U H01Z 120.1 . . ?
C01S C01U H01Z 120.1 . . ?
C014 C01V H01 109.5 . . ?
C014 C01V HB 109.5 . . ?
C014 C01V HC 109.5 . . ?
H01 C01V HB 109.5 . . ?
H01 C01V HC 109.5 . . ?
HB C01V HC 109.5 . . ?
C017 C01W H0AA 109.5 . . ?
C017 C01W HD 109.5 . . ?
C017 C01W HE 109.5 . . ?
H0AA C01W HD 109.5 . . ?
H0AA C01W HE 109.5 . . ?
HD C01W HE 109.5 . . ?
C01P C01X H1AA 109.5 . . ?
C01P C01X HF 109.5 . . ?
C01P C01X HG 109.5 . . ?
H1AA C01X HF 109.5 . . ?
H1AA C01X HG 109.5 . . ?
HF C01X HG 109.5 . . ?
C019 C01Y H2AA 109.5 . . ?
C019 C01Y HH 109.5 . . ?
C019 C01Y HI 109.5 . . ?
H2AA C01Y HH 109.5 . . ?
H2AA C01Y HI 109.5 . . ?
HH C01Y HI 109.5 . . ?
C019 C020 H02A 109.5 . . ?
C019 C020 H02B 109.5 . . ?
C019 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C00Z C021 H02D 109.5 . . ?
C00Z C021 H02E 109.5 . . ?
C00Z C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01D C022 H02G 109.5 . . ?
C01D C022 H02H 109.5 . . ?
C01D C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C014 C024 H02J 109.5 . . ?
C014 C024 H02K 109.5 . . ?
C014 C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C01D C025 H02M 109.5 . . ?
C01D C025 H02N 109.5 . . ?
C01D C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
C01P C026 H02P 109.5 . . ?
C01P C026 H02Q 109.5 . . ?
C01P C026 H02R 109.5 . . ?
H02P C026 H02Q 109.5 . . ?
H02P C026 H02R 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
C01P C027 H02S 109.5 . . ?
C01P C027 H02T 109.5 . . ?
C01P C027 H02U 109.5 . . ?
H02S C027 H02T 109.5 . . ?
H02S C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O00H C2 C1 120.0(15) . . ?
O00H C2 C6 123.2(15) . . ?
C6 C2 C1 116.8(13) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
O00F C5 C4 116.1(15) . . ?
O00F C5 C9 123.7(17) . . ?
C9 C5 C4 120.1(16) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Eu01 O004 C00O C00Q -15.7(12) . . . . ?
Eu01 O004 C00O C01D 163.6(6) . . . . ?
Eu01 O005 C00X C00L 164.8(5) . . . . ?
Eu01 O005 C00X C01J -14.8(13) . . . . ?
Eu01 O006 C00G C00W 17.5(13) . . . . ?
Eu01 O006 C00G C00Z -164.5(6) . . . . ?
Eu01 O009 C011 C00Q 9.7(14) . . . . ?
Eu01 O009 C011 C00U -170.7(6) . . . . ?
Eu01 O00A C00P C019 -172.4(5) . . . . ?
Eu01 O00A C00P C01J 8.6(14) . . . . ?
Eu01 O00C C00R C00W -10.8(13) . . . . ?
Eu01 O00C C00R C01H 174.4(5) . . . . ?
Eu01 O00H C2 C1 158(2) . . . . ?
Eu01 O00H C2 C6 -24(4) . . . . ?
Eu02 O003 C00J C00K -1.1(13) . . . . ?
Eu02 O003 C00J C01I -178.0(5) . . . . ?
Eu02 O007 C00N C00T 5.3(13) . . . . ?
Eu02 O007 C00N C00Y -176.1(5) . . . . ?
Eu02 O008 C00I C00K -12.7(14) . . . . ?
Eu02 O008 C00I C014 166.9(6) . . . . ?
Eu02 O00B C016 C013 -4.5(13) . . . . ?
Eu02 O00B C016 C01E 175.7(5) . . . . ?
Eu02 O00D C00M C013 18.0(14) . . . . ?
Eu02 O00D C00M C017 -161.2(6) . . . . ?
Eu02 O00E C01M C00T -23.6(14) . . . . ?
Eu02 O00E C01M C01P 158.8(7) . . . . ?
Eu02 O00F C5 C4 -178.4(14) . . . . ?
Eu02 O00F C5 C9 3(3) . . . . ?
O003 C00J C00K C00I 4.9(13) . . . . ?
O003 C00J C01I C015 178.3(7) . . . . ?
O003 C00J C01I C01A -0.9(11) . . . . ?
O004 C00O C00Q C011 0.1(14) . . . . ?
O004 C00O C01D C01K 56.3(9) . . . . ?
O004 C00O C01D C022 176.4(9) . . . . ?
O004 C00O C01D C025 -60.8(10) . . . . ?
O005 C00X C01J C00P 7.2(14) . . . . ?
O006 C00G C00W C00R 0.2(14) . . . . ?
O006 C00G C00Z C01R 59.7(10) . . . . ?
O006 C00G C00Z C01T -177.9(8) . . . . ?
O006 C00G C00Z C021 -56.9(10) . . . . ?
O007 C00N C00T C01M 10.8(15) . . . . ?
O007 C00N C00Y C00S 6.5(12) . . . . ?
O007 C00N C00Y C018 -172.7(8) . . . . ?
O008 C00I C00K C00J 1.4(13) . . . . ?
O008 C00I C014 C01N 175.4(8) . . . . ?
O008 C00I C014 C01V 54.7(10) . . . . ?
O008 C00I C014 C024 -63.5(10) . . . . ?
O00A C00P C019 C01L 175.4(8) . . . . ?
O00A C00P C019 C01Y -61.6(10) . . . . ?
O00A C00P C019 C020 56.4(11) . . . . ?
O00A C00P C01J C00X -4.2(14) . . . . ?
O00B C016 C01E C00V 170.5(8) . . . . ?
O00B C016 C01E C010 -6.9(12) . . . . ?
O00C C00R C00W C00G -3.3(14) . . . . ?
O00C C00R C01H C01A 15.6(12) . . . . ?
O00C C00R C01H C01B -164.4(8) . . . . ?
O00D C00M C013 C016 -5.2(15) . . . . ?
O00D C00M C017 C01G -159.9(8) . . . . ?
O00D C00M C017 C01Q 78.0(10) . . . . ?
O00D C00M C017 C01W -36.5(10) . . . . ?
O00E C01M C01P C01X -171.0(10) . . . . ?
O00E C01M C01P C026 -46.4(13) . . . . ?
O00E C01M C01P C027 70.9(11) . . . . ?
C00K C00I C014 C01N -5.0(12) . . . . ?
C00K C00I C014 C01V -125.7(9) . . . . ?
C00K C00I C014 C024 116.1(10) . . . . ?
C00K C00J C01I C015 1.3(12) . . . . ?
C00K C00J C01I C01A -177.9(8) . . . . ?
C00L C00X C01J C00P -172.3(8) . . . . ?
C00L C010 C01E C00V 2.6(13) . . . . ?
C00L C010 C01E C016 -179.9(7) . . . . ?
C00L C012 C01C C00V 1.9(15) . . . . ?
C00M C013 C016 O00B -1.2(15) . . . . ?
C00M C013 C016 C01E 178.7(8) . . . . ?
C00N C00T C01M O00E -2.3(15) . . . . ?
C00N C00T C01M C01P 175.1(9) . . . . ?
C00N C00Y C018 C01U 176.5(9) . . . . ?
C00O C00Q C011 O009 2.6(14) . . . . ?
C00O C00Q C011 C00U -177.0(8) . . . . ?
C00Q C00O C01D C01K -124.5(9) . . . . ?
C00Q C00O C01D C022 -4.4(12) . . . . ?
C00Q C00O C01D C025 118.4(9) . . . . ?
C00S C00U C011 O009 -10.9(12) . . . . ?
C00S C00U C011 C00Q 168.8(8) . . . . ?
C00S C00U C01S C01U -1.1(14) . . . . ?
C00S C00Y C018 C01U -2.7(13) . . . . ?
C00T C00N C00Y C00S -174.8(9) . . . . ?
C00T C00N C00Y C018 6.0(13) . . . . ?
C00T C01M C01P C01X 11.5(15) . . . . ?
C00T C01M C01P C026 136.0(12) . . . . ?
C00T C01M C01P C027 -106.6(12) . . . . ?
C00U C00S C00Y C00N -179.2(8) . . . . ?
C00U C00S C00Y C018 0.0(13) . . . . ?
C00U C01S C01U C018 -1.5(15) . . . . ?
C00W C00G C00Z C01R -122.2(9) . . . . ?
C00W C00G C00Z C01T 0.1(12) . . . . ?
C00W C00G C00Z C021 121.1(9) . . . . ?
C00W C00R C01H C01A -159.4(8) . . . . ?
C00W C00R C01H C01B 20.6(13) . . . . ?
C00X C00L C010 C01E -178.8(8) . . . . ?
C00X C00L C012 C01C 176.4(9) . . . . ?
C00Y C00N C00T C01M -167.7(9) . . . . ?
C00Y C00S C00U C011 -180.0(8) . . . . ?
C00Y C00S C00U C01S 1.8(14) . . . . ?
C00Y C018 C01U C01S 3.5(15) . . . . ?
C00Z C00G C00W C00R -177.7(8) . . . . ?
C010 C00L C00X O005 8.5(12) . . . . ?
C010 C00L C00X C01J -172.0(8) . . . . ?
C010 C00L C012 C01C -0.8(13) . . . . ?
C011 C00U C01S C01U -179.2(9) . . . . ?
C012 C00L C00X O005 -168.7(8) . . . . ?
C012 C00L C00X C01J 10.8(13) . . . . ?
C012 C00L C010 C01E -1.5(13) . . . . ?
C013 C00M C017 C01G 20.9(12) . . . . ?
C013 C00M C017 C01Q -101.1(10) . . . . ?
C013 C00M C017 C01W 144.4(8) . . . . ?
C013 C016 C01E C00V -9.4(13) . . . . ?
C013 C016 C01E C010 173.3(8) . . . . ?
C014 C00I C00K C00J -178.1(8) . . . . ?
C017 C00M C013 C016 173.9(8) . . . . ?
C019 C00P C01J C00X 176.9(8) . . . . ?
C01C C00V C01E C010 -1.5(13) . . . . ?
C01C C00V C01E C016 -178.9(8) . . . . ?
C01D C00O C00Q C011 -179.0(8) . . . . ?
C01E C00V C01C C012 -0.8(15) . . . . ?
C01F C015 C01I C00J -177.0(8) . . . . ?
C01F C015 C01I C01A 2.2(13) . . . . ?
C01F C01B C01H C00R -178.2(9) . . . . ?
C01F C01B C01H C01A 1.8(14) . . . . ?
C01H C00R C00W C00G 171.3(8) . . . . ?
C01H C01A C01I C00J 177.6(8) . . . . ?
C01H C01A C01I C015 -1.7(13) . . . . ?
C01H C01B C01F C015 -1.2(15) . . . . ?
C01I C00J C00K C00I -178.4(7) . . . . ?
C01I C015 C01F C01B -0.8(15) . . . . ?
C01I C01A C01H C00R 179.6(8) . . . . ?
C01I C01A C01H C01B -0.3(13) . . . . ?
C01J C00P C019 C01L -5.6(13) . . . . ?
C01J C00P C019 C01Y 117.4(10) . . . . ?
C01J C00P C019 C020 -124.6(9) . . . . ?
C01S C00U C011 O009 167.2(9) . . . . ?
C01S C00U C011 C00Q -13.2(13) . . . . ?

_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_jkc14ab10
_database_code_depnum_ccdc_archive 'CCDC 1979095'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-01-20
_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        ?
_chemical_formula_moiety         'C66 H86 N2 O14 Y2'
_chemical_formula_sum            'C66 H86 N2 O14 Y2'
_chemical_formula_weight         1309.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P6 N4 C32 H54'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4348(6)
_cell_length_b                   17.2117(8)
_cell_length_c                   17.8147(7)
_cell_angle_alpha                101.358(3)
_cell_angle_beta                 108.770(4)
_cell_angle_gamma                112.441(4)
_cell_volume                     3355.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11636
_cell_measurement_temperature    190
_cell_measurement_theta_max      30.1340
_cell_measurement_theta_min      3.3870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   90.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       21.6102   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   92.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       21.6102   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   64.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       21.6102  -99.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   48.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   50.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477   38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -93.00    8.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477  -77.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -93.00    8.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega  -98.00  -49.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.5477 -178.0000   90.0000 49
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0027825000
_diffrn_orient_matrix_UB_12      0.0271356000
_diffrn_orient_matrix_UB_13      -0.0250362000
_diffrn_orient_matrix_UB_21      -0.0133827000
_diffrn_orient_matrix_UB_22      0.0254004000
_diffrn_orient_matrix_UB_23      0.0279404000
_diffrn_orient_matrix_UB_31      0.0620549000
_diffrn_orient_matrix_UB_32      0.0302123000
_diffrn_orient_matrix_UB_33      0.0251666000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12177
_reflns_number_total             17239
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         17239
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1171
_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. Restrained distances
 C01V-C02B \\sim C01V-C0AA
 with sigma of 0.02
 C01V-C02C \\sim C01V-C02D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C028) \\sim Ueq, Uanis(C027) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C028) \\sim Ueq, Uanis(C027) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C02C) = Uanis(C02D)
Uanis(C02B) = Uanis(C0AA)
4. Rigid body (RIGU) restrains
 C01V, C026, C02B, C02C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01V, C02C, C02D, C02B, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C02D)=Sof(H4AA)=Sof(HR)=Sof(HS)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=1-
 FVAR(1)
 Sof(C02B)=Sof(H2AA)=Sof(HN)=Sof(HO)=Sof(C02C)=Sof(H3AA)=Sof(HP)=Sof(HQ)=FVAR(1)
6.a Me refined with riding coordinates:
 C01L(H01A,H01D,H01H), C01N(H01J,H01L,H01M), C01R(H01N,H01Q,H01R), C01S(H01S,
 H01T,H01U), C01T(H01V,H01W,H01X), C01U(H01Y,H,HA), C01W(H01Z,HB,HC), C01X(H01,
 HD,HE), C01Y(H0AA,HF,HG), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F),
 C022(H02G,H02H,H02I), C023(H02J,H02K,H02L), C024(H02M,H02N,H02O), C025(H02P,
 H02Q,H02R), C027(H02V,H02W,H02X), C028(H02Y,HH,HI), C029(H02Z,HJ,HK), C02A(H02,
 HL,HM)
6.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00R(H00R), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Y(H00Y), C015(H015), C017(H017), C019(H019), C01B(H01B), C01C(H01C),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01K(H01K), C01O(H01O),
 C01P(H01P), C01Z(H1AA)
6.c Idealised Me refined as rotating group:
 C026(H02S,H02T,H02U), C02B(H2AA,HN,HO), C02C(H3AA,HP,HQ), C02D(H4AA,HR,HS),
 C0AA(H0AB,H0AC,H0AD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Y001 Y 0.56494(2) 0.22241(2) 0.04277(2) 0.02145(7) Uani 1 1 d . . . . .
Y002 Y 0.64334(2) 0.30475(2) 0.50496(2) 0.02146(7) Uani 1 1 d . . . . .
O003 O 0.70937(17) 0.23058(12) 0.43022(11) 0.0297(4) Uani 1 1 d . . . . .
O004 O 0.47173(15) 0.22177(11) 0.38413(11) 0.0265(4) Uani 1 1 d . . . . .
O005 O 0.69257(17) 0.40199(11) 0.43577(12) 0.0296(4) Uani 1 1 d . . . . .
O006 O 0.66922(15) 0.18402(11) 0.14554(11) 0.0263(4) Uani 1 1 d . . . . .
O007 O 0.42419(15) 0.17606(11) 0.09378(11) 0.0254(4) Uani 1 1 d . . . . .
O008 O 0.39169(17) 0.20080(13) -0.05854(12) 0.0345(5) Uani 1 1 d . . . . .
O009 O 0.64709(17) 0.35433(11) 0.14905(11) 0.0308(4) Uani 1 1 d . . . . .
O00A O 0.67388(18) 0.20918(13) 0.56984(12) 0.0360(5) Uani 1 1 d . . . . .
O00B O 0.49344(16) 0.25785(13) 0.54539(11) 0.0316(4) Uani 1 1 d . . . . .
O00C O 0.72378(17) 0.22709(14) 0.01744(13) 0.0392(5) Uani 1 1 d . . . . .
O00D O 0.65960(18) 0.43656(12) 0.58148(12) 0.0330(5) Uani 1 1 d . . . . .
O00E O 0.48931(18) 0.07726(12) -0.04780(12) 0.0372(5) Uani 1 1 d . . . . .
O00F O 0.61673(19) 0.33050(12) -0.01401(12) 0.0376(5) Uani 1 1 d . . . . .
O00G O 0.84743(18) 0.39067(14) 0.60000(14) 0.0476(6) Uani 1 1 d . . . . .
C00H C 0.2800(2) 0.14686(16) 0.26988(15) 0.0213(5) Uani 1 1 d . . . . .
N1 N 0.5065(2) 0.02302(14) -0.16669(15) 0.0305(5) Uani 1 1 d . . . . .
C00J C 0.3307(2) 0.17052(16) 0.21563(15) 0.0210(5) Uani 1 1 d . . . . .
H00J H 0.415050 0.206863 0.238507 0.025 Uiso 1 1 calc R . . . .
C00K C 0.7570(2) 0.18049(16) 0.44197(16) 0.0234(5) Uani 1 1 d . . . . .
C00L C 0.2615(2) 0.14249(16) 0.12912(16) 0.0221(5) Uani 1 1 d . . . . .
C00M C 0.3117(2) 0.18003(17) 0.42212(16) 0.0279(6) Uani 1 1 d . . . . .
H00M H 0.226908 0.150360 0.400680 0.033 Uiso 1 1 calc R . . . .
C00N C 0.7619(2) 0.17381(16) 0.16351(16) 0.0244(6) Uani 1 1 d . . . . .
C00O C 0.3195(2) 0.16762(16) 0.07194(16) 0.0237(5) Uani 1 1 d . . . . .
C00P C 0.2949(2) 0.19628(17) -0.06182(17) 0.0271(6) Uani 1 1 d . . . . .
C00Q C 0.3604(2) 0.18469(16) 0.36393(16) 0.0220(5) Uani 1 1 d . . . . .
C00R C 0.1564(2) 0.09036(17) 0.23515(17) 0.0284(6) Uani 1 1 d . . . . .
H00R H 0.120303 0.071737 0.270857 0.034 Uiso 1 1 calc R . . . .
C00S C 0.8021(2) 0.15720(16) 0.37866(16) 0.0247(6) Uani 1 1 d . . . . .
C00T C 0.2558(2) 0.18040(19) 0.00030(17) 0.0306(6) Uani 1 1 d . . . . .
H00T H 0.181541 0.178149 -0.006573 0.037 Uiso 1 1 calc R . . . .
C00U C 0.7653(2) 0.17262(16) 0.30343(16) 0.0233(5) Uani 1 1 d . . . . .
H00U H 0.713235 0.198269 0.294182 0.028 Uiso 1 1 calc R . . . .
C00V C 0.8099(2) 0.21240(17) 0.04854(17) 0.0280(6) Uani 1 1 d . . . . .
C00W C 0.7330(2) 0.48660(17) 0.45518(17) 0.0256(6) Uani 1 1 d . . . . .
C00X C 0.7188(2) 0.47081(16) 0.30895(17) 0.0251(6) Uani 1 1 d . . . . .
H00X H 0.657464 0.410446 0.290174 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.8318(3) 0.18666(19) 0.11915(18) 0.0344(7) Uani 1 1 d . . . . .
H00Y H 0.899302 0.177185 0.138443 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.7002(2) 0.58486(17) 0.65450(17) 0.0307(6) Uani 1 1 d . . . . .
C010 C 0.7014(2) 0.51691(17) 0.58506(17) 0.0266(6) Uani 1 1 d . . . . .
C011 C 0.6965(2) 0.43855(17) 0.15942(17) 0.0284(6) Uani 1 1 d . . . . .
C012 C 0.8017(2) 0.15208(17) 0.24160(17) 0.0256(6) Uani 1 1 d . . . . .
C013 C 0.7521(2) 0.50229(16) 0.24998(17) 0.0268(6) Uani 1 1 d . . . . .
C014 C 0.3242(3) 0.2104(2) 0.57336(18) 0.0363(7) Uani 1 1 d . . . . .
C015 C 0.7667(3) 0.1456(2) 0.50643(18) 0.0356(7) Uani 1 1 d . . . . .
H015 H 0.804248 0.108700 0.509302 0.043 Uiso 1 1 calc R . . . .
C016 C 0.7726(2) 0.52507(17) 0.39439(17) 0.0266(6) Uani 1 1 d . . . . .
C017 C 0.7420(2) 0.54454(17) 0.52630(17) 0.0286(6) Uani 1 1 d . . . . .
H017 H 0.778123 0.607246 0.536053 0.034 Uiso 1 1 calc R . . . .
C018 C 0.2185(3) 0.2052(2) -0.14097(18) 0.0331(6) Uani 1 1 d . . . . .
C019 C 0.5106(2) 0.02625(17) -0.09171(17) 0.0300(6) Uani 1 1 d . . . . .
H019 H 0.531608 -0.013854 -0.069157 0.036 Uiso 1 1 calc R . . . .
C01A C 0.3809(2) 0.21678(17) 0.51073(16) 0.0253(6) Uani 1 1 d . . . . .
C01B C 0.1380(2) 0.08820(18) 0.09640(17) 0.0314(6) Uani 1 1 d . . . . .
H01B H 0.088774 0.069311 0.037384 0.038 Uiso 1 1 calc R . . . .
C01C C 0.8989(3) 0.64461(18) 0.3638(2) 0.0368(7) Uani 1 1 d . . . . .
H01C H 0.962331 0.704207 0.383040 0.044 Uiso 1 1 calc R . . . .
C01D C 0.7251(3) 0.16097(19) 0.56701(18) 0.0329(6) Uani 1 1 d . . . . .
C01E C 0.8637(3) 0.61299(17) 0.42145(19) 0.0327(7) Uani 1 1 d . . . . .
H01E H 0.901805 0.651287 0.479625 0.039 Uiso 1 1 calc R . . . .
C01F C 0.8433(3) 0.59104(17) 0.27901(19) 0.0328(7) Uani 1 1 d . . . . .
H01F H 0.866923 0.614446 0.239945 0.039 Uiso 1 1 calc R . . . .
C01G C 0.7034(3) 0.47010(19) 0.09537(19) 0.0372(7) Uani 1 1 d . . . . .
H01G H 0.735333 0.533337 0.108393 0.045 Uiso 1 1 calc R . . . .
C01H C 0.6657(3) 0.41425(19) 0.01069(18) 0.0342(7) Uani 1 1 d . . . . .
C01I C 0.8797(3) 0.1203(2) 0.39184(19) 0.0373(7) Uani 1 1 d . . . . .
H01I H 0.907487 0.110128 0.443269 0.045 Uiso 1 1 calc R . . . .
C01J C 0.8921(2) 0.22182(19) 0.00373(18) 0.0336(7) Uani 1 1 d . . . . .
C01K C 0.0869(2) 0.06175(19) 0.14884(17) 0.0340(7) Uani 1 1 d . . . . .
H01K H 0.002973 0.023391 0.125396 0.041 Uiso 1 1 calc R . . . .
C01L C 0.6966(3) 0.5508(2) 0.72682(19) 0.0466(8) Uani 1 1 d . . . . .
H01A H 0.769257 0.546175 0.753149 0.070 Uiso 1 1 calc R . . . .
H01D H 0.691986 0.593173 0.769577 0.070 Uiso 1 1 calc R . . . .
H01H H 0.626091 0.491285 0.704263 0.070 Uiso 1 1 calc R . . . .
N2 N 1.0036(2) 0.53187(18) 0.6760(2) 0.0587(9) Uani 1 1 d . . . . .
C01N C 0.8111(3) 0.67858(18) 0.69080(19) 0.0408(8) Uani 1 1 d . . . . .
H01J H 0.814090 0.700950 0.644634 0.061 Uiso 1 1 calc R . . . .
H01L H 0.806150 0.720586 0.733567 0.061 Uiso 1 1 calc R . . . .
H01M H 0.883676 0.673780 0.717279 0.061 Uiso 1 1 calc R . . . .
C01O C 0.8779(3) 0.1141(2) 0.25568(19) 0.0396(7) Uani 1 1 d . . . . .
H01O H 0.903687 0.098943 0.213830 0.047 Uiso 1 1 calc R . . . .
C01P C 0.9160(3) 0.0987(2) 0.3304(2) 0.0467(8) Uani 1 1 d . . . . .
H01P H 0.967827 0.072774 0.339457 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.6876(3) 0.4572(2) -0.0545(2) 0.0462(9) Uani 1 1 d . . . . .
C01R C 0.5870(3) 0.5924(2) 0.6130(2) 0.0467(8) Uani 1 1 d . . . . .
H01N H 0.589772 0.614253 0.566573 0.070 Uiso 1 1 calc R . . . .
H01Q H 0.516357 0.532855 0.590305 0.070 Uiso 1 1 calc R . . . .
H01R H 0.582252 0.634743 0.655619 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5338(3) -0.04011(19) -0.21295(19) 0.0387(7) Uani 1 1 d . . . . .
H01S H 0.526362 -0.033265 -0.267523 0.058 Uiso 1 1 calc R . . . .
H01T H 0.615799 -0.027267 -0.179049 0.058 Uiso 1 1 calc R . . . .
H01U H 0.477553 -0.102072 -0.223280 0.058 Uiso 1 1 calc R . . . .
C01T C 1.0225(3) 0.2622(2) 0.0659(2) 0.0535(9) Uani 1 1 d . . . . .
H01V H 1.050036 0.323055 0.104254 0.080 Uiso 1 1 calc R . . . .
H01W H 1.030836 0.224203 0.099369 0.080 Uiso 1 1 calc R . . . .
H01X H 1.070903 0.265367 0.034458 0.080 Uiso 1 1 calc R . . . .
C01U C 0.1210(3) 0.2255(3) -0.1311(2) 0.0570(10) Uani 1 1 d . . . . .
H01Y H 0.158087 0.282175 -0.082879 0.085 Uiso 1 1 calc R . . . .
H H 0.075695 0.231178 -0.183290 0.085 Uiso 1 1 calc R . . . .
HA H 0.066637 0.176232 -0.120830 0.085 Uiso 1 1 calc R . . . .
C01V C 0.7388(4) 0.1189(3) 0.6356(2) 0.0613(10) Uani 1 1 d D U . . .
C01W C 0.3013(3) 0.2832(2) -0.1580(3) 0.0599(10) Uani 1 1 d . . . . .
H01Z H 0.337531 0.339940 -0.110047 0.090 Uiso 1 1 calc R . . . .
HB H 0.364623 0.271559 -0.164426 0.090 Uiso 1 1 calc R . . . .
HC H 0.254617 0.287877 -0.210306 0.090 Uiso 1 1 calc R . . . .
C01X C 0.1634(3) 0.1186(2) -0.2146(2) 0.0605(10) Uani 1 1 d . . . . .
H01 H 0.113782 0.122373 -0.266385 0.091 Uiso 1 1 calc R . . . .
HD H 0.226923 0.108542 -0.222671 0.091 Uiso 1 1 calc R . . . .
HE H 0.113555 0.068332 -0.202848 0.091 Uiso 1 1 calc R . . . .
C01Y C 0.1873(3) 0.1622(3) 0.5300(2) 0.0682(12) Uani 1 1 d . . . . .
H0AA H 0.159408 0.194208 0.495760 0.102 Uiso 1 1 calc R . . . .
HF H 0.157250 0.100084 0.493144 0.102 Uiso 1 1 calc R . . . .
HG H 0.157337 0.161260 0.573474 0.102 Uiso 1 1 calc R . . . .
C01Z C 0.9257(3) 0.4598(2) 0.6062(2) 0.0534(9) Uani 1 1 d . . . . .
H1AA H 0.932152 0.462776 0.555123 0.064 Uiso 1 1 calc R . . . .
C020 C 0.4740(4) 0.0810(2) -0.2060(2) 0.0565(10) Uani 1 1 d . . . . .
H02A H 0.475758 0.069324 -0.261539 0.085 Uiso 1 1 calc R . . . .
H02B H 0.393230 0.068805 -0.213657 0.085 Uiso 1 1 calc R . . . .
H02C H 0.531125 0.144323 -0.169386 0.085 Uiso 1 1 calc R . . . .
C021 C 0.3690(3) 0.3069(2) 0.6303(2) 0.0595(10) Uani 1 1 d . . . . .
H02D H 0.339754 0.338169 0.595634 0.089 Uiso 1 1 calc R . . . .
H02E H 0.339361 0.305696 0.673810 0.089 Uiso 1 1 calc R . . . .
H02F H 0.456834 0.338900 0.657891 0.089 Uiso 1 1 calc R . . . .
C022 C 0.6458(4) 0.3839(2) -0.1386(2) 0.0618(11) Uani 1 1 d . . . . .
H02G H 0.559559 0.343379 -0.161709 0.093 Uiso 1 1 calc R . . . .
H02H H 0.661958 0.411838 -0.179203 0.093 Uiso 1 1 calc R . . . .
H02I H 0.688910 0.349237 -0.128995 0.093 Uiso 1 1 calc R . . . .
C023 C 0.3696(4) 0.1618(3) 0.6270(2) 0.0630(11) Uani 1 1 d . . . . .
H02J H 0.340706 0.099883 0.590444 0.095 Uiso 1 1 calc R . . . .
H02K H 0.457364 0.193775 0.654670 0.095 Uiso 1 1 calc R . . . .
H02L H 0.339891 0.160570 0.670589 0.095 Uiso 1 1 calc R . . . .
C024 C 0.8220(4) 0.5193(2) -0.0198(2) 0.0723(13) Uani 1 1 d . . . . .
H02M H 0.850318 0.566888 0.034311 0.108 Uiso 1 1 calc R . . . .
H02N H 0.864468 0.484162 -0.010678 0.108 Uiso 1 1 calc R . . . .
H02O H 0.837517 0.546763 -0.060886 0.108 Uiso 1 1 calc R . . . .
C025 C 0.6202(4) 0.5114(3) -0.0685(3) 0.0773(13) Uani 1 1 d . . . . .
H02P H 0.647638 0.558295 -0.014123 0.116 Uiso 1 1 calc R . . . .
H02Q H 0.635822 0.539618 -0.109024 0.116 Uiso 1 1 calc R . . . .
H02R H 0.534078 0.470924 -0.091184 0.116 Uiso 1 1 calc R . . . .
C026 C 0.8250(4) 0.0819(3) 0.6444(3) 0.0827(14) Uani 1 1 d . U . A 1
H02S H 0.795203 0.032401 0.591272 0.124 Uiso 1 1 calc GR . . A 1
H02T H 0.832492 0.059422 0.691248 0.124 Uiso 1 1 calc GR . . A 1
H02U H 0.903541 0.129863 0.656392 0.124 Uiso 1 1 calc GR . . A 1
C027 C 0.8523(4) 0.1283(3) -0.0543(3) 0.0825(13) Uani 1 1 d . U . . .
H02V H 0.768077 0.101068 -0.095049 0.124 Uiso 1 1 calc R . . . .
H02W H 0.901573 0.132169 -0.085178 0.124 Uiso 1 1 calc R . . . .
H02X H 0.861505 0.091004 -0.020266 0.124 Uiso 1 1 calc R . . . .
C028 C 0.8808(4) 0.2817(3) -0.0476(3) 0.0755(12) Uani 1 1 d . U . . .
H02Y H 0.906938 0.342084 -0.009055 0.113 Uiso 1 1 calc R . . . .
HH H 0.931056 0.286008 -0.077703 0.113 Uiso 1 1 calc R . . . .
HI H 0.797045 0.255425 -0.088973 0.113 Uiso 1 1 calc R U . . .
C029 C 0.9990(4) 0.5322(3) 0.7550(3) 0.0875(15) Uani 1 1 d . . . . .
H02Z H 1.062169 0.590089 0.800287 0.131 Uiso 1 1 calc R . . . .
HJ H 0.920690 0.523913 0.750527 0.131 Uiso 1 1 calc R . . . .
HK H 1.011005 0.483009 0.768371 0.131 Uiso 1 1 calc R . . . .
C02A C 1.0850(3) 0.6130(2) 0.6720(3) 0.0913(17) Uani 1 1 d . . . . .
H02 H 1.135760 0.659108 0.729478 0.137 Uiso 1 1 calc R . . . .
HL H 1.135415 0.599899 0.647860 0.137 Uiso 1 1 calc R . . . .
HM H 1.039258 0.635313 0.635934 0.137 Uiso 1 1 calc R . . . .
C02B C 0.7573(8) 0.1775(5) 0.7162(4) 0.085(2) Uani 0.679(6) 1 d D U P A 1
H2AA H 0.827299 0.236625 0.735584 0.128 Uiso 0.679(6) 1 calc GR . P A 1
HN H 0.770758 0.150041 0.759137 0.128 Uiso 0.679(6) 1 calc GR . P A 1
HO H 0.686286 0.185083 0.707756 0.128 Uiso 0.679(6) 1 calc GR . P A 1
C02C C 0.6141(6) 0.0301(5) 0.6013(5) 0.082(2) Uani 0.679(6) 1 d D U P A 1
H3AA H 0.549342 0.045932 0.589250 0.123 Uiso 0.679(6) 1 calc GR . P A 1
HP H 0.615877 0.002477 0.644489 0.123 Uiso 0.679(6) 1 calc GR . P A 1
HQ H 0.600222 -0.012778 0.548957 0.123 Uiso 0.679(6) 1 calc GR . P A 1
C02D C 0.6388(13) 0.0931(11) 0.6566(11) 0.082(2) Uani 0.321(6) 1 d D U P A 2
H4AA H 0.627417 0.145552 0.674034 0.123 Uiso 0.321(6) 1 calc GR . P A 2
HR H 0.654848 0.070977 0.703506 0.123 Uiso 0.321(6) 1 calc GR . P A 2
HS H 0.566237 0.045237 0.606738 0.123 Uiso 0.321(6) 1 calc GR . P A 2
C0AA C 0.8376(17) 0.2193(9) 0.7207(8) 0.085(2) Uani 0.321(6) 1 d D U P A 2
H0AB H 0.905654 0.253319 0.710102 0.128 Uiso 0.321(6) 1 calc GR . P A 2
H0AC H 0.866484 0.206773 0.772526 0.128 Uiso 0.321(6) 1 calc GR . P A 2
H0AD H 0.796926 0.254871 0.727956 0.128 Uiso 0.321(6) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 O006 2.2986(18) . ?
Y001 O007 2.2972(16) . ?
Y001 O008 2.2769(19) . ?
Y001 O009 2.2376(17) . ?
Y001 O00C 2.2950(19) . ?
Y001 O00E 2.3014(18) . ?
Y001 O00F 2.2748(19) . ?
Y002 O003 2.2682(17) . ?
Y002 O004 2.2517(17) . ?
Y002 O005 2.2913(18) . ?
Y002 O00A 2.2735(19) . ?
Y002 O00B 2.2688(18) . ?
Y002 O00D 2.2946(17) . ?
Y002 O00G 2.346(2) . ?
O003 C00K 1.266(3) . ?
O004 C00Q 1.268(3) . ?
O005 C00W 1.270(3) . ?
O006 C00N 1.271(3) . ?
O007 C00O 1.273(3) . ?
O008 C00P 1.253(3) . ?
O009 C011 1.287(3) . ?
O00A C01D 1.268(3) . ?
O00B C01A 1.256(3) . ?
O00C C00V 1.255(3) . ?
O00D C010 1.258(3) . ?
O00E C019 1.237(3) . ?
O00F C01H 1.243(3) . ?
O00G C01Z 1.205(4) . ?
C00H C00J 1.389(3) . ?
C00H C00Q 1.505(3) . ?
C00H C00R 1.399(3) . ?
N1 C019 1.308(3) . ?
N1 C01S 1.463(3) . ?
N1 C020 1.445(4) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.384(3) . ?
C00K C00S 1.499(3) . ?
C00K C015 1.390(4) . ?
C00L C00O 1.503(3) . ?
C00L C01B 1.394(3) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.393(3) . ?
C00M C01A 1.403(3) . ?
C00N C00Y 1.394(4) . ?
C00N C012 1.497(4) . ?
C00O C00T 1.400(4) . ?
C00P C00T 1.400(4) . ?
C00P C018 1.530(4) . ?
C00R H00R 0.9500 . ?
C00R C01K 1.380(4) . ?
C00S C00U 1.387(4) . ?
C00S C01I 1.397(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C012 1.379(3) . ?
C00V C00Y 1.395(4) . ?
C00V C01J 1.538(4) . ?
C00W C016 1.509(4) . ?
C00W C017 1.388(3) . ?
C00X H00X 0.9500 . ?
C00X C013 1.392(4) . ?
C00X C016 1.389(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.535(4) . ?
C00Z C01L 1.524(4) . ?
C00Z C01N 1.541(4) . ?
C00Z C01R 1.529(4) . ?
C010 C017 1.409(4) . ?
C011 C013 1.506(4) . ?
C011 C01G 1.371(4) . ?
C012 C01O 1.396(4) . ?
C013 C01F 1.398(3) . ?
C014 C01A 1.540(4) . ?
C014 C01Y 1.528(4) . ?
C014 C021 1.526(4) . ?
C014 C023 1.522(5) . ?
C015 H015 0.9500 . ?
C015 C01D 1.390(4) . ?
C016 C01E 1.393(4) . ?
C017 H017 0.9500 . ?
C018 C01U 1.531(4) . ?
C018 C01W 1.539(4) . ?
C018 C01X 1.501(4) . ?
C019 H019 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01K 1.376(4) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.382(4) . ?
C01C C01F 1.374(4) . ?
C01D C01V 1.534(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01H 1.422(4) . ?
C01H C01Q 1.540(4) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.377(4) . ?
C01J C01T 1.515(4) . ?
C01J C027 1.508(4) . ?
C01J C028 1.524(5) . ?
C01K H01K 0.9500 . ?
C01L H01A 0.9800 . ?
C01L H01D 0.9800 . ?
C01L H01H 0.9800 . ?
N2 C01Z 1.321(4) . ?
N2 C029 1.427(5) . ?
N2 C02A 1.441(5) . ?
C01N H01J 0.9800 . ?
C01N H01L 0.9800 . ?
C01N H01M 0.9800 . ?
C01O H01O 0.9500 . ?
C01O C01P 1.382(4) . ?
C01P H01P 0.9500 . ?
C01Q C022 1.525(4) . ?
C01Q C024 1.528(5) . ?
C01Q C025 1.530(5) . ?
C01R H01N 0.9800 . ?
C01R H01Q 0.9800 . ?
C01R H01R 0.9800 . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01S H01U 0.9800 . ?
C01T H01V 0.9800 . ?
C01T H01W 0.9800 . ?
C01T H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V C026 1.502(5) . ?
C01V C02B 1.467(7) . ?
C01V C02C 1.592(7) . ?
C01V C02D 1.441(12) . ?
C01V C0AA 1.723(12) . ?
C01W H01Z 0.9800 . ?
C01W HB 0.9800 . ?
C01W HC 0.9800 . ?
C01X H01 0.9800 . ?
C01X HD 0.9800 . ?
C01X HE 0.9800 . ?
C01Y H0AA 0.9800 . ?
C01Y HF 0.9800 . ?
C01Y HG 0.9800 . ?
C01Z H1AA 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C025 H02Q 0.9800 . ?
C025 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C026 H02T 0.9800 . ?
C026 H02U 0.9800 . ?
C027 H02V 0.9800 . ?
C027 H02W 0.9800 . ?
C027 H02X 0.9800 . ?
C028 H02Y 0.9800 . ?
C028 HH 0.9800 . ?
C028 HI 0.9800 . ?
C029 H02Z 0.9800 . ?
C029 HJ 0.9800 . ?
C029 HK 0.9800 . ?
C02A H02 0.9800 . ?
C02A HL 0.9800 . ?
C02A HM 0.9800 . ?
C02B H2AA 0.9800 . ?
C02B HN 0.9800 . ?
C02B HO 0.9800 . ?
C02C H3AA 0.9800 . ?
C02C HP 0.9800 . ?
C02C HQ 0.9800 . ?
C02D H4AA 0.9800 . ?
C02D HR 0.9800 . ?
C02D HS 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 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
O006 Y001 O00E 85.99(7) . . ?
O007 Y001 O006 83.46(6) . . ?
O007 Y001 O00E 91.69(7) . . ?
O008 Y001 O006 152.05(6) . . ?
O008 Y001 O007 73.95(6) . . ?
O008 Y001 O00C 123.85(7) . . ?
O008 Y001 O00E 78.58(7) . . ?
O009 Y001 O006 84.42(7) . . ?
O009 Y001 O007 84.22(6) . . ?
O009 Y001 O008 108.92(7) . . ?
O009 Y001 O00C 103.15(7) . . ?
O009 Y001 O00E 169.94(7) . . ?
O009 Y001 O00F 74.22(7) . . ?
O00C Y001 O006 73.89(7) . . ?
O00C Y001 O007 155.19(7) . . ?
O00C Y001 O00E 76.99(7) . . ?
O00F Y001 O006 134.77(7) . . ?
O00F Y001 O007 131.69(7) . . ?
O00F Y001 O008 73.17(7) . . ?
O00F Y001 O00C 72.94(7) . . ?
O00F Y001 O00E 115.01(7) . . ?
O003 Y002 O005 83.25(6) . . ?
O003 Y002 O00A 74.40(7) . . ?
O003 Y002 O00B 133.19(7) . . ?
O003 Y002 O00D 150.67(7) . . ?
O003 Y002 O00G 83.20(7) . . ?
O004 Y002 O003 81.95(6) . . ?
O004 Y002 O005 84.68(7) . . ?
O004 Y002 O00A 107.50(7) . . ?
O004 Y002 O00B 73.66(6) . . ?
O004 Y002 O00D 113.43(7) . . ?
O004 Y002 O00G 162.01(7) . . ?
O005 Y002 O00D 74.02(6) . . ?
O005 Y002 O00G 83.54(8) . . ?
O00A Y002 O005 152.40(7) . . ?
O00A Y002 O00D 120.16(7) . . ?
O00A Y002 O00G 78.01(8) . . ?
O00B Y002 O005 131.81(7) . . ?
O00B Y002 O00A 75.78(7) . . ?
O00B Y002 O00D 76.11(7) . . ?
O00B Y002 O00G 124.22(8) . . ?
O00D Y002 O00G 76.14(7) . . ?
C00K O003 Y002 135.10(17) . . ?
C00Q O004 Y002 136.84(16) . . ?
C00W O005 Y002 134.45(16) . . ?
C00N O006 Y001 135.43(17) . . ?
C00O O007 Y001 133.92(17) . . ?
C00P O008 Y001 136.66(17) . . ?
C011 O009 Y001 136.65(17) . . ?
C01D O00A Y002 136.04(18) . . ?
C01A O00B Y002 137.86(17) . . ?
C00V O00C Y001 137.54(18) . . ?
C010 O00D Y002 136.57(17) . . ?
C019 O00E Y001 144.81(19) . . ?
C01H O00F Y001 137.54(18) . . ?
C01Z O00G Y002 132.0(2) . . ?
C00J C00H C00Q 118.5(2) . . ?
C00J C00H C00R 118.7(2) . . ?
C00R C00H C00Q 122.8(2) . . ?
C019 N1 C01S 120.6(2) . . ?
C019 N1 C020 120.9(2) . . ?
C020 N1 C01S 118.5(2) . . ?
C00H C00J H00J 119.2 . . ?
C00L C00J C00H 121.7(2) . . ?
C00L C00J H00J 119.2 . . ?
O003 C00K C00S 115.3(2) . . ?
O003 C00K C015 124.9(2) . . ?
C015 C00K C00S 119.8(2) . . ?
C00J C00L C00O 120.3(2) . . ?
C00J C00L C01B 118.4(2) . . ?
C01B C00L C00O 121.2(2) . . ?
C00Q C00M H00M 118.2 . . ?
C00Q C00M C01A 123.6(2) . . ?
C01A C00M H00M 118.2 . . ?
O006 C00N C00Y 124.9(3) . . ?
O006 C00N C012 116.5(2) . . ?
C00Y C00N C012 118.5(2) . . ?
O007 C00O C00L 116.3(2) . . ?
O007 C00O C00T 125.4(2) . . ?
C00T C00O C00L 118.3(2) . . ?
O008 C00P C00T 123.0(3) . . ?
O008 C00P C018 115.4(2) . . ?
C00T C00P C018 121.6(2) . . ?
O004 C00Q C00H 115.1(2) . . ?
O004 C00Q C00M 124.5(2) . . ?
C00M C00Q C00H 120.4(2) . . ?
C00H C00R H00R 120.1 . . ?
C01K C00R C00H 119.8(2) . . ?
C01K C00R H00R 120.1 . . ?
C00U C00S C00K 118.9(2) . . ?
C00U C00S C01I 118.2(2) . . ?
C01I C00S C00K 122.9(2) . . ?
C00O C00T C00P 124.0(3) . . ?
C00O C00T H00T 118.0 . . ?
C00P C00T H00T 118.0 . . ?
C00S C00U H00U 118.8 . . ?
C012 C00U C00S 122.4(2) . . ?
C012 C00U H00U 118.8 . . ?
O00C C00V C00Y 123.4(2) . . ?
O00C C00V C01J 116.9(3) . . ?
C00Y C00V C01J 119.7(3) . . ?
O005 C00W C016 116.1(2) . . ?
O005 C00W C017 125.2(2) . . ?
C017 C00W C016 118.8(2) . . ?
C013 C00X H00X 119.0 . . ?
C016 C00X H00X 119.0 . . ?
C016 C00X C013 121.9(2) . . ?
C00N C00Y C00V 124.9(3) . . ?
C00N C00Y H00Y 117.6 . . ?
C00V C00Y H00Y 117.6 . . ?
C010 C00Z C01N 111.7(2) . . ?
C01L C00Z C010 110.0(2) . . ?
C01L C00Z C01N 109.0(2) . . ?
C01L C00Z C01R 109.8(3) . . ?
C01R C00Z C010 106.9(2) . . ?
C01R C00Z C01N 109.4(2) . . ?
O00D C010 C00Z 116.8(2) . . ?
O00D C010 C017 123.0(2) . . ?
C017 C010 C00Z 120.1(2) . . ?
O009 C011 C013 114.5(2) . . ?
O009 C011 C01G 124.3(2) . . ?
C01G C011 C013 121.2(2) . . ?
C00U C012 C00N 119.3(2) . . ?
C00U C012 C01O 118.4(3) . . ?
C01O C012 C00N 122.3(2) . . ?
C00X C013 C011 119.5(2) . . ?
C00X C013 C01F 118.2(2) . . ?
C01F C013 C011 122.1(2) . . ?
C01Y C014 C01A 113.8(2) . . ?
C021 C014 C01A 107.0(2) . . ?
C021 C014 C01Y 108.6(3) . . ?
C023 C014 C01A 107.3(3) . . ?
C023 C014 C01Y 110.4(3) . . ?
C023 C014 C021 109.5(3) . . ?
C00K C015 H015 117.7 . . ?
C00K C015 C01D 124.6(3) . . ?
C01D C015 H015 117.7 . . ?
C00X C016 C00W 119.3(2) . . ?
C00X C016 C01E 118.5(3) . . ?
C01E C016 C00W 122.1(2) . . ?
C00W C017 C010 124.6(2) . . ?
C00W C017 H017 117.7 . . ?
C010 C017 H017 117.7 . . ?
C00P C018 C01U 113.1(2) . . ?
C00P C018 C01W 108.3(2) . . ?
C01U C018 C01W 108.2(3) . . ?
C01X C018 C00P 107.6(2) . . ?
C01X C018 C01U 110.3(3) . . ?
C01X C018 C01W 109.2(3) . . ?
O00E C019 N1 125.3(3) . . ?
O00E C019 H019 117.3 . . ?
N1 C019 H019 117.3 . . ?
O00B C01A C00M 123.1(2) . . ?
O00B C01A C014 114.6(2) . . ?
C00M C01A C014 122.3(2) . . ?
C00L C01B H01B 119.7 . . ?
C01K C01B C00L 120.6(2) . . ?
C01K C01B H01B 119.7 . . ?
C01E C01C H01C 119.5 . . ?
C01F C01C H01C 119.5 . . ?
C01F C01C C01E 120.9(2) . . ?
O00A C01D C015 123.5(3) . . ?
O00A C01D C01V 115.5(3) . . ?
C015 C01D C01V 121.0(3) . . ?
C016 C01E H01E 120.0 . . ?
C01C C01E C016 120.1(3) . . ?
C01C C01E H01E 120.0 . . ?
C013 C01F H01F 119.8 . . ?
C01C C01F C013 120.3(3) . . ?
C01C C01F H01F 119.8 . . ?
C011 C01G H01G 117.9 . . ?
C011 C01G C01H 124.2(3) . . ?
C01H C01G H01G 117.9 . . ?
O00F C01H C01G 122.9(3) . . ?
O00F C01H C01Q 117.0(3) . . ?
C01G C01H C01Q 120.0(2) . . ?
C00S C01I H01I 119.9 . . ?
C01P C01I C00S 120.1(3) . . ?
C01P C01I H01I 119.9 . . ?
C01T C01J C00V 112.5(2) . . ?
C01T C01J C028 108.8(3) . . ?
C027 C01J C00V 107.4(2) . . ?
C027 C01J C01T 108.3(3) . . ?
C027 C01J C028 110.5(3) . . ?
C028 C01J C00V 109.4(3) . . ?
C00R C01K H01K 119.7 . . ?
C01B C01K C00R 120.7(2) . . ?
C01B C01K H01K 119.7 . . ?
C00Z C01L H01A 109.5 . . ?
C00Z C01L H01D 109.5 . . ?
C00Z C01L H01H 109.5 . . ?
H01A C01L H01D 109.5 . . ?
H01A C01L H01H 109.5 . . ?
H01D C01L H01H 109.5 . . ?
C01Z N2 C029 119.4(4) . . ?
C01Z N2 C02A 120.8(4) . . ?
C029 N2 C02A 119.5(3) . . ?
C00Z C01N H01J 109.5 . . ?
C00Z C01N H01L 109.5 . . ?
C00Z C01N H01M 109.5 . . ?
H01J C01N H01L 109.5 . . ?
H01J C01N H01M 109.5 . . ?
H01L C01N H01M 109.5 . . ?
C012 C01O H01O 119.9 . . ?
C01P C01O C012 120.1(3) . . ?
C01P C01O H01O 119.9 . . ?
C01I C01P C01O 120.8(3) . . ?
C01I C01P H01P 119.6 . . ?
C01O C01P H01P 119.6 . . ?
C022 C01Q C01H 110.0(2) . . ?
C022 C01Q C024 108.5(3) . . ?
C022 C01Q C025 110.0(3) . . ?
C024 C01Q C01H 108.5(3) . . ?
C024 C01Q C025 110.0(3) . . ?
C025 C01Q C01H 109.8(3) . . ?
C00Z C01R H01N 109.5 . . ?
C00Z C01R H01Q 109.5 . . ?
C00Z C01R H01R 109.5 . . ?
H01N C01R H01Q 109.5 . . ?
H01N C01R H01R 109.5 . . ?
H01Q C01R H01R 109.5 . . ?
N1 C01S H01S 109.5 . . ?
N1 C01S H01T 109.5 . . ?
N1 C01S H01U 109.5 . . ?
H01S C01S H01T 109.5 . . ?
H01S C01S H01U 109.5 . . ?
H01T C01S H01U 109.5 . . ?
C01J C01T H01V 109.5 . . ?
C01J C01T H01W 109.5 . . ?
C01J C01T H01X 109.5 . . ?
H01V C01T H01W 109.5 . . ?
H01V C01T H01X 109.5 . . ?
H01W C01T H01X 109.5 . . ?
C018 C01U H01Y 109.5 . . ?
C018 C01U H 109.5 . . ?
C018 C01U HA 109.5 . . ?
H01Y C01U H 109.5 . . ?
H01Y C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01D C01V C02C 106.0(3) . . ?
C01D C01V C0AA 96.1(6) . . ?
C026 C01V C01D 114.1(3) . . ?
C026 C01V C02C 102.4(4) . . ?
C02B C01V C01D 112.1(4) . . ?
C02B C01V C026 114.5(5) . . ?
C02B C01V C02C 106.7(5) . . ?
C02D C01V C01D 112.9(6) . . ?
C02D C01V C0AA 98.6(9) . . ?
C018 C01W H01Z 109.5 . . ?
C018 C01W HB 109.5 . . ?
C018 C01W HC 109.5 . . ?
H01Z C01W HB 109.5 . . ?
H01Z C01W HC 109.5 . . ?
HB C01W HC 109.5 . . ?
C018 C01X H01 109.5 . . ?
C018 C01X HD 109.5 . . ?
C018 C01X HE 109.5 . . ?
H01 C01X HD 109.5 . . ?
H01 C01X HE 109.5 . . ?
HD C01X HE 109.5 . . ?
C014 C01Y H0AA 109.5 . . ?
C014 C01Y HF 109.5 . . ?
C014 C01Y HG 109.5 . . ?
H0AA C01Y HF 109.5 . . ?
H0AA C01Y HG 109.5 . . ?
HF C01Y HG 109.5 . . ?
O00G C01Z N2 127.3(4) . . ?
O00G C01Z H1AA 116.4 . . ?
N2 C01Z H1AA 116.4 . . ?
N1 C020 H02A 109.5 . . ?
N1 C020 H02B 109.5 . . ?
N1 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C014 C021 H02D 109.5 . . ?
C014 C021 H02E 109.5 . . ?
C014 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01Q C022 H02G 109.5 . . ?
C01Q C022 H02H 109.5 . . ?
C01Q C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C014 C023 H02J 109.5 . . ?
C014 C023 H02K 109.5 . . ?
C014 C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01Q C024 H02M 109.5 . . ?
C01Q C024 H02N 109.5 . . ?
C01Q C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C01Q C025 H02P 109.5 . . ?
C01Q C025 H02Q 109.5 . . ?
C01Q C025 H02R 109.5 . . ?
H02P C025 H02Q 109.5 . . ?
H02P C025 H02R 109.5 . . ?
H02Q C025 H02R 109.5 . . ?
C01V C026 H02S 109.5 . . ?
C01V C026 H02T 109.5 . . ?
C01V C026 H02U 109.5 . . ?
H02S C026 H02T 109.5 . . ?
H02S C026 H02U 109.5 . . ?
H02T C026 H02U 109.5 . . ?
C01J C027 H02V 109.5 . . ?
C01J C027 H02W 109.5 . . ?
C01J C027 H02X 109.5 . . ?
H02V C027 H02W 109.5 . . ?
H02V C027 H02X 109.5 . . ?
H02W C027 H02X 109.5 . . ?
C01J C028 H02Y 109.5 . . ?
C01J C028 HH 109.5 . . ?
C01J C028 HI 109.5 . . ?
H02Y C028 HH 109.5 . . ?
H02Y C028 HI 109.5 . . ?
HH C028 HI 109.5 . . ?
N2 C029 H02Z 109.5 . . ?
N2 C029 HJ 109.5 . . ?
N2 C029 HK 109.5 . . ?
H02Z C029 HJ 109.5 . . ?
H02Z C029 HK 109.5 . . ?
HJ C029 HK 109.5 . . ?
N2 C02A H02 109.5 . . ?
N2 C02A HL 109.5 . . ?
N2 C02A HM 109.5 . . ?
H02 C02A HL 109.5 . . ?
H02 C02A HM 109.5 . . ?
HL C02A HM 109.5 . . ?
C01V C02B H2AA 109.5 . . ?
C01V C02B HN 109.5 . . ?
C01V C02B HO 109.5 . . ?
H2AA C02B HN 109.5 . . ?
H2AA C02B HO 109.5 . . ?
HN C02B HO 109.5 . . ?
C01V C02C H3AA 109.5 . . ?
C01V C02C HP 109.5 . . ?
C01V C02C HQ 109.5 . . ?
H3AA C02C HP 109.5 . . ?
H3AA C02C HQ 109.5 . . ?
HP C02C HQ 109.5 . . ?
C01V C02D H4AA 109.5 . . ?
C01V C02D HR 109.5 . . ?
C01V C02D HS 109.5 . . ?
H4AA C02D HR 109.5 . . ?
H4AA C02D HS 109.5 . . ?
HR C02D HS 109.5 . . ?
C01V C0AA H0AB 109.5 . . ?
C01V C0AA H0AC 109.5 . . ?
C01V C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 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
Y001 O006 C00N C00Y 1.0(4) . . . . ?
Y001 O006 C00N C012 177.00(15) . . . . ?
Y001 O007 C00O C00L -174.45(15) . . . . ?
Y001 O007 C00O C00T 5.1(4) . . . . ?
Y001 O008 C00P C00T -18.1(4) . . . . ?
Y001 O008 C00P C018 164.49(18) . . . . ?
Y001 O009 C011 C013 -172.55(18) . . . . ?
Y001 O009 C011 C01G 5.3(5) . . . . ?
Y001 O00C C00V C00Y -1.3(4) . . . . ?
Y001 O00C C00V C01J 177.34(18) . . . . ?
Y001 O00E C019 N1 -78.3(4) . . . . ?
Y001 O00F C01H C01G -2.3(5) . . . . ?
Y001 O00F C01H C01Q 176.3(2) . . . . ?
Y002 O003 C00K C00S -171.47(16) . . . . ?
Y002 O003 C00K C015 10.1(4) . . . . ?
Y002 O004 C00Q C00H 171.46(16) . . . . ?
Y002 O004 C00Q C00M -6.6(4) . . . . ?
Y002 O005 C00W C016 169.85(17) . . . . ?
Y002 O005 C00W C017 -10.8(4) . . . . ?
Y002 O00A C01D C015 -9.9(5) . . . . ?
Y002 O00A C01D C01V 170.4(2) . . . . ?
Y002 O00B C01A C00M 4.5(4) . . . . ?
Y002 O00B C01A C014 -174.99(19) . . . . ?
Y002 O00D C010 C00Z -174.94(18) . . . . ?
Y002 O00D C010 C017 8.4(4) . . . . ?
Y002 O00G C01Z N2 131.8(3) . . . . ?
O003 C00K C00S C00U -14.8(3) . . . . ?
O003 C00K C00S C01I 165.3(3) . . . . ?
O003 C00K C015 C01D 0.0(5) . . . . ?
O005 C00W C016 C00X 28.3(4) . . . . ?
O005 C00W C016 C01E -150.1(3) . . . . ?
O005 C00W C017 C010 -3.6(5) . . . . ?
O006 C00N C00Y C00V -0.1(4) . . . . ?
O006 C00N C012 C00U -21.0(3) . . . . ?
O006 C00N C012 C01O 161.1(3) . . . . ?
O007 C00O C00T C00P 6.2(4) . . . . ?
O008 C00P C00T C00O -0.2(4) . . . . ?
O008 C00P C018 C01U -164.0(3) . . . . ?
O008 C00P C018 C01W -44.1(3) . . . . ?
O008 C00P C018 C01X 73.8(3) . . . . ?
O009 C011 C013 C00X -18.2(4) . . . . ?
O009 C011 C013 C01F 156.9(3) . . . . ?
O009 C011 C01G C01H -5.5(5) . . . . ?
O00A C01D C01V C026 -165.7(3) . . . . ?
O00A C01D C01V C02B -33.5(6) . . . . ?
O00A C01D C01V C02C 82.5(4) . . . . ?
O00A C01D C01V C02D 35.4(9) . . . . ?
O00A C01D C01V C0AA -66.6(7) . . . . ?
O00C C00V C00Y C00N 0.2(5) . . . . ?
O00C C00V C01J C01T 143.0(3) . . . . ?
O00C C00V C01J C027 -97.9(3) . . . . ?
O00C C00V C01J C028 22.0(4) . . . . ?
O00D C010 C017 C00W 4.9(4) . . . . ?
O00F C01H C01Q C022 -1.8(4) . . . . ?
O00F C01H C01Q C024 -120.4(3) . . . . ?
O00F C01H C01Q C025 119.4(3) . . . . ?
C00H C00J C00L C00O -178.7(2) . . . . ?
C00H C00J C00L C01B -0.8(4) . . . . ?
C00H C00R C01K C01B 0.0(4) . . . . ?
C00J C00H C00Q O004 -12.7(3) . . . . ?
C00J C00H C00Q C00M 165.5(2) . . . . ?
C00J C00H C00R C01K -2.1(4) . . . . ?
C00J C00L C00O O007 31.3(3) . . . . ?
C00J C00L C00O C00T -148.3(3) . . . . ?
C00J C00L C01B C01K -1.3(4) . . . . ?
C00K C00S C00U C012 -179.2(2) . . . . ?
C00K C00S C01I C01P 178.7(3) . . . . ?
C00K C015 C01D O00A -0.2(5) . . . . ?
C00K C015 C01D C01V 179.5(3) . . . . ?
C00L C00O C00T C00P -174.3(2) . . . . ?
C00L C01B C01K C00R 1.7(5) . . . . ?
C00N C012 C01O C01P 177.4(3) . . . . ?
C00O C00L C01B C01K 176.5(3) . . . . ?
C00Q C00H C00J C00L -176.3(2) . . . . ?
C00Q C00H C00R C01K 176.7(3) . . . . ?
C00Q C00M C01A O00B 0.5(4) . . . . ?
C00Q C00M C01A C014 -180.0(3) . . . . ?
C00R C00H C00J C00L 2.5(4) . . . . ?
C00R C00H C00Q O004 168.5(2) . . . . ?
C00R C00H C00Q C00M -13.3(4) . . . . ?
C00S C00K C015 C01D -178.3(3) . . . . ?
C00S C00U C012 C00N -177.8(2) . . . . ?
C00S C00U C012 C01O 0.2(4) . . . . ?
C00S C01I C01P C01O 0.9(5) . . . . ?
C00T C00P C018 C01U 18.5(4) . . . . ?
C00T C00P C018 C01W 138.4(3) . . . . ?
C00T C00P C018 C01X -103.6(3) . . . . ?
C00U C00S C01I C01P -1.2(4) . . . . ?
C00U C012 C01O C01P -0.5(4) . . . . ?
C00W C016 C01E C01C 178.5(3) . . . . ?
C00X C013 C01F C01C 0.9(4) . . . . ?
C00X C016 C01E C01C 0.0(4) . . . . ?
C00Y C00N C012 C00U 155.2(2) . . . . ?
C00Y C00N C012 C01O -22.7(4) . . . . ?
C00Y C00V C01J C01T -38.3(4) . . . . ?
C00Y C00V C01J C027 80.7(4) . . . . ?
C00Y C00V C01J C028 -159.3(3) . . . . ?
C00Z C010 C017 C00W -171.6(3) . . . . ?
C011 C013 C01F C01C -174.3(3) . . . . ?
C011 C01G C01H O00F 4.0(5) . . . . ?
C011 C01G C01H C01Q -174.5(3) . . . . ?
C012 C00N C00Y C00V -176.0(2) . . . . ?
C012 C01O C01P C01I -0.1(5) . . . . ?
C013 C00X C016 C00W -179.5(2) . . . . ?
C013 C00X C016 C01E -1.0(4) . . . . ?
C013 C011 C01G C01H 172.3(3) . . . . ?
C015 C00K C00S C00U 163.7(2) . . . . ?
C015 C00K C00S C01I -16.2(4) . . . . ?
C015 C01D C01V C026 14.6(5) . . . . ?
C015 C01D C01V C02B 146.8(5) . . . . ?
C015 C01D C01V C02C -97.3(4) . . . . ?
C015 C01D C01V C02D -144.3(9) . . . . ?
C015 C01D C01V C0AA 113.7(7) . . . . ?
C016 C00W C017 C010 175.7(3) . . . . ?
C016 C00X C013 C011 175.9(2) . . . . ?
C016 C00X C013 C01F 0.6(4) . . . . ?
C017 C00W C016 C00X -151.0(3) . . . . ?
C017 C00W C016 C01E 30.5(4) . . . . ?
C018 C00P C00T C00O 177.0(3) . . . . ?
C01A C00M C00Q O004 0.5(4) . . . . ?
C01A C00M C00Q C00H -177.5(2) . . . . ?
C01B C00L C00O O007 -146.5(3) . . . . ?
C01B C00L C00O C00T 33.9(4) . . . . ?
C01E C01C C01F C013 -1.9(5) . . . . ?
C01F C01C C01E C016 1.4(5) . . . . ?
C01G C011 C013 C00X 163.8(3) . . . . ?
C01G C011 C013 C01F -21.1(4) . . . . ?
C01G C01H C01Q C022 176.8(3) . . . . ?
C01G C01H C01Q C024 58.3(4) . . . . ?
C01G C01H C01Q C025 -62.0(4) . . . . ?
C01I C00S C00U C012 0.6(4) . . . . ?
C01J C00V C00Y C00N -178.4(2) . . . . ?
C01L C00Z C010 O00D 23.4(3) . . . . ?
C01L C00Z C010 C017 -159.9(3) . . . . ?
C01N C00Z C010 O00D 144.5(3) . . . . ?
C01N C00Z C010 C017 -38.7(4) . . . . ?
C01R C00Z C010 O00D -95.8(3) . . . . ?
C01R C00Z C010 C017 80.9(3) . . . . ?
C01S N1 C019 O00E 179.8(3) . . . . ?
C01Y C014 C01A O00B 178.7(3) . . . . ?
C01Y C014 C01A C00M -0.8(4) . . . . ?
C020 N1 C019 O00E -0.7(4) . . . . ?
C021 C014 C01A O00B 58.6(3) . . . . ?
C021 C014 C01A C00M -120.9(3) . . . . ?
C023 C014 C01A O00B -58.9(3) . . . . ?
C023 C014 C01A C00M 121.6(3) . . . . ?
C029 N2 C01Z O00G -0.2(5) . . . . ?
C02A N2 C01Z O00G -174.0(3) . . . . ?

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

data_jkc15jc02
_database_code_depnum_ccdc_archive 'CCDC 1979096'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 Gd2 O14'
_chemical_formula_sum            'C66 H84 Gd2 O14'
_chemical_formula_weight         1415.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H80 O10 N2 Gd2'
_chemical_oxdiff_usercomment     Gd?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.9401(4)
_cell_length_b                   24.2762(4)
_cell_length_c                   16.1921(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.230(2)
_cell_angle_gamma                90
_cell_volume                     6804.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11969
_cell_measurement_temperature    190
_cell_measurement_theta_max      29.4180
_cell_measurement_theta_min      3.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      190
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   53.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6102 -178.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega   53.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6102 -178.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00   51.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914    0.0000   90.0000 146

#__ type_ start__ end____ width___ exp.time_
  4 omega  -66.00   51.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914   19.0000    0.0000 117

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   85.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6102 -178.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -93.00    8.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914  -77.0000  -30.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0004095000
_diffrn_orient_matrix_UB_12      -0.0096709000
_diffrn_orient_matrix_UB_13      -0.0414609000
_diffrn_orient_matrix_UB_21      0.0402801000
_diffrn_orient_matrix_UB_22      0.0049434000
_diffrn_orient_matrix_UB_23      0.0086715000
_diffrn_orient_matrix_UB_31      0.0074918000
_diffrn_orient_matrix_UB_32      -0.0271157000
_diffrn_orient_matrix_UB_33      0.0163869000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12797
_reflns_number_total             16855
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+3.0053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0858
_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.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Z(H00Z), C011(H011), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D),
 C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L), C01N(H01N), C01V(H0AA)
2.b Idealised Me refined as rotating group:
 C01G(H01A,H01E,H01F), C01M(H01G,H01K,H01M), C01P(H01O,H01P,H01Q), C01Q(H01R,
 H01S,H01T), C01R(H01U,H01V,H01W), C01S(H01X,H01Y,H), C01T(H01Z,HA,HB),
 C01U(H01,HC,HD), C01X(H1AA,HE,HF), C01Y(H2AA,HG,HH), C01Z(H3AA,HI,HJ),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C023(H02J,
 H02K,H02L), C024(H02M,H02N,H02O), C025(H02P,H02Q,H02R), C026(H02S,H02T,H02U),
 C027(H02V,H02W,H02X), C028(H02Y,HK,HL), C029(H02Z,HM,HN), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Gd01 Gd 0.74179(2) 0.31981(2) 0.33055(2) 0.02426(5) Uani 1 1 d . . . . .
Gd02 Gd 0.34143(2) 0.33981(2) 0.39479(2) 0.02689(5) Uani 1 1 d . . . . .
O003 O 0.70501(14) 0.36018(10) 0.44202(15) 0.0295(5) Uani 1 1 d . . . . .
O004 O 0.45179(15) 0.38356(10) 0.46984(16) 0.0351(6) Uani 1 1 d . . . . .
O005 O 0.81524(15) 0.24052(10) 0.35880(17) 0.0351(6) Uani 1 1 d . . . . .
O006 O 0.66057(15) 0.24850(9) 0.34509(18) 0.0373(6) Uani 1 1 d . . . . .
O007 O 0.78416(15) 0.38807(11) 0.25391(16) 0.0374(6) Uani 1 1 d . . . . .
O008 O 0.37989(14) 0.37505(10) 0.28138(15) 0.0324(6) Uani 1 1 d . . . . .
O009 O 0.23505(14) 0.37916(11) 0.30176(17) 0.0383(6) Uani 1 1 d . . . . .
O00A O 0.63221(14) 0.36237(10) 0.24528(15) 0.0337(6) Uani 1 1 d . . . . .
O00B O 0.40762(14) 0.26130(9) 0.37188(17) 0.0334(6) Uani 1 1 d . . . . .
O00C O 0.30319(15) 0.39944(11) 0.48440(17) 0.0400(7) Uani 1 1 d . . . . .
O00D O 0.85210(15) 0.34768(10) 0.42830(16) 0.0362(6) Uani 1 1 d . . . . .
O00E O 0.25371(16) 0.26880(11) 0.3654(2) 0.0489(8) Uani 1 1 d . . . . .
O00F O 0.3537(3) 0.29103(13) 0.5301(2) 0.0842(13) Uani 1 1 d . . . . .
O00G O 0.7483(3) 0.28029(14) 0.1945(2) 0.0896(15) Uani 1 1 d . . . . .
C00H C 0.7544(2) 0.41505(14) 0.1866(2) 0.0288(8) Uani 1 1 d . . . . .
C00I C 0.8708(2) 0.37556(14) 0.4965(2) 0.0290(8) Uani 1 1 d . . . . .
C00J C 0.7375(2) 0.38920(14) 0.5071(2) 0.0277(8) Uani 1 1 d . . . . .
C00K C 0.6757(2) 0.41845(15) 0.1480(2) 0.0321(8) Uani 1 1 d . . . . .
H00K H 0.6597 0.4378 0.0969 0.039 Uiso 1 1 calc R . . . .
C00L C 0.6189(2) 0.39455(14) 0.1815(2) 0.0265(7) Uani 1 1 d . . . . .
C00M C 0.2167(2) 0.39793(14) 0.2265(2) 0.0317(8) Uani 1 1 d . . . . .
C00N C 0.8028(2) 0.18903(14) 0.3548(2) 0.0306(8) Uani 1 1 d . . . . .
C00O C 0.6633(2) 0.19616(14) 0.3458(2) 0.0326(8) Uani 1 1 d . . . . .
C00P C 0.4817(2) 0.39855(13) 0.1888(2) 0.0275(8) Uani 1 1 d . . . . .
H00P H 0.4986 0.3834 0.2433 0.033 Uiso 1 1 calc R . . . .
C00Q C 0.4691(2) 0.41644(13) 0.5328(2) 0.0275(8) Uani 1 1 d . . . . .
C00R C 0.3939(2) 0.20971(14) 0.3701(2) 0.0313(8) Uani 1 1 d . . . . .
C00S C 0.5285(2) 0.19746(15) 0.3584(2) 0.0332(8) Uani 1 1 d . . . . .
H00S H 0.5348 0.2352 0.3677 0.040 Uiso 1 1 calc R . . . .
C00T C 0.7305(2) 0.16610(15) 0.3495(3) 0.0394(10) Uani 1 1 d . . . . .
H00T H 0.7267 0.1279 0.3484 0.047 Uiso 1 1 calc R . . . .
C00U C 0.8171(2) 0.39543(14) 0.5379(2) 0.0319(8) Uani 1 1 d . . . . .
H00U H 0.8357 0.4140 0.5894 0.038 Uiso 1 1 calc R . . . .
C00V C 0.3367(2) 0.42683(14) 0.5502(2) 0.0312(8) Uani 1 1 d . . . . .
C00W C 0.5897(2) 0.16675(14) 0.3450(3) 0.0332(8) Uani 1 1 d . . . . .
C00X C 0.2706(2) 0.40839(15) 0.1793(2) 0.0326(8) Uani 1 1 d . . . . .
H00X H 0.2527 0.4235 0.1249 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.3493(2) 0.39731(13) 0.2094(2) 0.0255(7) Uani 1 1 d . . . . .
C00Z C 0.3245(2) 0.18690(15) 0.3769(3) 0.0374(9) Uani 1 1 d . . . . .
H00Z H 0.3225 0.1490 0.3841 0.045 Uiso 1 1 calc R . . . .
C010 C 0.8136(2) 0.44556(15) 0.1489(2) 0.0355(9) Uani 1 1 d . . . . .
C011 C 0.6051(2) 0.40580(14) 0.5260(2) 0.0276(8) Uani 1 1 d . . . . .
H011 H 0.5870 0.3794 0.4839 0.033 Uiso 1 1 calc R . . . .
C012 C 0.4039(2) 0.41080(14) 0.1567(2) 0.0278(8) Uani 1 1 d . . . . .
C013 C 0.4582(2) 0.17337(14) 0.3581(2) 0.0325(8) Uani 1 1 d . . . . .
C014 C 0.5352(2) 0.40823(14) 0.1419(2) 0.0291(8) Uani 1 1 d . . . . .
C015 C 0.5528(2) 0.43226(14) 0.5627(2) 0.0295(8) Uani 1 1 d . . . . .
C016 C 0.1301(2) 0.40800(16) 0.1898(3) 0.0375(9) Uani 1 1 d . . . . .
C017 C 0.6836(2) 0.41774(14) 0.5509(2) 0.0284(8) Uani 1 1 d . . . . .
C018 C 0.2579(2) 0.21738(15) 0.3736(3) 0.0365(9) Uani 1 1 d . . . . .
C019 C 0.4158(2) 0.43702(15) 0.5746(2) 0.0356(9) Uani 1 1 d . . . . .
H019 H 0.4347 0.4592 0.6224 0.043 Uiso 1 1 calc R . . . .
C01A C 0.2840(2) 0.44664(15) 0.6052(2) 0.0362(9) Uani 1 1 d . . . . .
C01B C 0.5088(2) 0.43009(17) 0.0598(2) 0.0399(10) Uani 1 1 d . . . . .
H01B H 0.5431 0.4356 0.0264 0.048 Uiso 1 1 calc R . . . .
C01C C 0.3799(2) 0.43459(16) 0.0756(2) 0.0374(9) Uani 1 1 d . . . . .
H01C H 0.3284 0.4445 0.0535 0.045 Uiso 1 1 calc R . . . .
C01D C 0.5799(2) 0.47297(16) 0.6232(2) 0.0395(9) Uani 1 1 d . . . . .
H01D H 0.5457 0.4916 0.6476 0.047 Uiso 1 1 calc R . . . .
C01E C 0.8742(2) 0.15368(15) 0.3576(3) 0.0385(9) Uani 1 1 d . . . . .
C01F C 0.9574(2) 0.38708(17) 0.5302(3) 0.0422(10) Uani 1 1 d . . . . .
C01G C 0.1083(2) 0.4339(2) 0.1008(3) 0.0555(12) Uani 1 1 d . . . . .
H01A H 0.1334 0.4690 0.1027 0.083 Uiso 1 1 calc GR . . . .
H01E H 0.0534 0.4389 0.0823 0.083 Uiso 1 1 calc GR . . . .
H01F H 0.1245 0.4102 0.0613 0.083 Uiso 1 1 calc GR . . . .
C01H C 0.4496(2) 0.11673(15) 0.3424(3) 0.0391(9) Uani 1 1 d . . . . .
H01H H 0.4030 0.0996 0.3415 0.047 Uiso 1 1 calc R . . . .
C01I C 0.6575(2) 0.48597(17) 0.6476(3) 0.0467(11) Uani 1 1 d . . . . .
H01I H 0.6751 0.5135 0.6880 0.056 Uiso 1 1 calc R . . . .
C01J C 0.7090(2) 0.45859(16) 0.6127(2) 0.0391(9) Uani 1 1 d . . . . .
H01J H 0.7613 0.4673 0.6305 0.047 Uiso 1 1 calc R . . . .
C01K C 0.1815(2) 0.18970(16) 0.3743(3) 0.0452(11) Uani 1 1 d . . . . .
C01L C 0.4318(2) 0.44351(18) 0.0281(3) 0.0474(11) Uani 1 1 d . . . . .
H01L H 0.4149 0.4588 -0.0263 0.057 Uiso 1 1 calc R . . . .
C01M C 0.2060(2) 0.46391(17) 0.5470(3) 0.0481(11) Uani 1 1 d . . . . .
H01G H 0.2129 0.4952 0.5136 0.072 Uiso 1 1 calc GR . . . .
H01K H 0.1716 0.4734 0.5813 0.072 Uiso 1 1 calc GR . . . .
H01M H 0.1845 0.4340 0.5096 0.072 Uiso 1 1 calc GR . . . .
C01N C 0.5790(2) 0.11039(15) 0.3292(3) 0.0437(10) Uani 1 1 d . . . . .
H01N H 0.6189 0.0892 0.3193 0.052 Uiso 1 1 calc R . . . .
C01O C 0.7326(4) 0.26386(17) 0.1219(3) 0.0617(15) Uani 1 1 d . . . . .
C01P C 0.9788(3) 0.4242(2) 0.6080(3) 0.0584(13) Uani 1 1 d . . . . .
H01O H 0.9541 0.4593 0.5941 0.088 Uiso 1 1 calc GR . . . .
H01P H 1.0338 0.4291 0.6252 0.088 Uiso 1 1 calc GR . . . .
H01Q H 0.9621 0.4077 0.6539 0.088 Uiso 1 1 calc GR . . . .
C01Q C 0.7768(3) 0.4789(2) 0.0694(3) 0.0573(13) Uani 1 1 d . . . . .
H01R H 0.7460 0.4552 0.0264 0.086 Uiso 1 1 calc GR . . . .
H01S H 0.8166 0.4957 0.0481 0.086 Uiso 1 1 calc GR . . . .
H01T H 0.7447 0.5071 0.0835 0.086 Uiso 1 1 calc GR . . . .
C01R C 0.9367(3) 0.16869(18) 0.4380(3) 0.0532(12) Uani 1 1 d . . . . .
H01U H 0.9485 0.2072 0.4368 0.080 Uiso 1 1 calc GR . . . .
H01V H 0.9823 0.1475 0.4402 0.080 Uiso 1 1 calc GR . . . .
H01W H 0.9187 0.1608 0.4875 0.080 Uiso 1 1 calc GR . . . .
C01S C 0.8613(3) 0.48377(19) 0.2179(3) 0.0579(13) Uani 1 1 d . . . . .
H01X H 0.8284 0.5117 0.2312 0.087 Uiso 1 1 calc GR . . . .
H01Y H 0.9013 0.5008 0.1974 0.087 Uiso 1 1 calc GR . . . .
H H 0.8841 0.4628 0.2685 0.087 Uiso 1 1 calc GR . . . .
C01T C 0.8669(3) 0.40232(18) 0.1271(3) 0.0603(14) Uani 1 1 d . . . . .
H01Z H 0.8902 0.3811 0.1772 0.091 Uiso 1 1 calc GR . . . .
HA H 0.9064 0.4202 0.1068 0.091 Uiso 1 1 calc GR . . . .
HB H 0.8375 0.3784 0.0833 0.091 Uiso 1 1 calc GR . . . .
C01U C 0.3185(3) 0.49409(18) 0.6643(3) 0.0554(12) Uani 1 1 d . . . . .
H01 H 0.3642 0.4817 0.7056 0.083 Uiso 1 1 calc GR . . . .
HC H 0.2816 0.5069 0.6934 0.083 Uiso 1 1 calc GR . . . .
HD H 0.3316 0.5236 0.6313 0.083 Uiso 1 1 calc GR . . . .
C01V C 0.5098(2) 0.08619(16) 0.3283(3) 0.0472(11) Uani 1 1 d . . . . .
H0AA H 0.5034 0.0486 0.3179 0.057 Uiso 1 1 calc R . . . .
C01W C 0.3858(4) 0.26654(18) 0.5940(3) 0.0697(17) Uani 1 1 d . . . . .
C01X C 0.1026(3) 0.4457(2) 0.2513(3) 0.0613(14) Uani 1 1 d . . . . .
H1AA H 0.1156 0.4296 0.3074 0.092 Uiso 1 1 calc GR . . . .
HE H 0.0476 0.4502 0.2317 0.092 Uiso 1 1 calc GR . . . .
HF H 0.1272 0.4810 0.2534 0.092 Uiso 1 1 calc GR . . . .
C01Y C 0.2714(3) 0.39657(19) 0.6571(3) 0.0587(13) Uani 1 1 d . . . . .
H2AA H 0.2451 0.3683 0.6190 0.088 Uiso 1 1 calc GR . . . .
HG H 0.2408 0.4070 0.6951 0.088 Uiso 1 1 calc GR . . . .
HH H 0.3205 0.3829 0.6899 0.088 Uiso 1 1 calc GR . . . .
C01Z C 0.9827(3) 0.4150(3) 0.4562(3) 0.0774(17) Uani 1 1 d . . . . .
H3AA H 0.9771 0.3895 0.4097 0.116 Uiso 1 1 calc GR . . . .
HI H 1.0357 0.4262 0.4760 0.116 Uiso 1 1 calc GR . . . .
HJ H 0.9509 0.4468 0.4370 0.116 Uiso 1 1 calc GR . . . .
C020 C 0.8588(3) 0.09206(18) 0.3585(4) 0.0797(19) Uani 1 1 d . . . . .
H02A H 0.8384 0.0833 0.4062 0.120 Uiso 1 1 calc GR . . . .
H02B H 0.9062 0.0723 0.3639 0.120 Uiso 1 1 calc GR . . . .
H02C H 0.8222 0.0817 0.3062 0.120 Uiso 1 1 calc GR . . . .
C021 C 0.9020(3) 0.1689(2) 0.2794(4) 0.0764(17) Uani 1 1 d . . . . .
H02D H 0.8623 0.1607 0.2283 0.115 Uiso 1 1 calc GR . . . .
H02E H 0.9476 0.1481 0.2797 0.115 Uiso 1 1 calc GR . . . .
H02F H 0.9137 0.2075 0.2808 0.115 Uiso 1 1 calc GR . . . .
C022 C 0.0904(3) 0.35178(19) 0.1840(4) 0.0720(17) Uani 1 1 d . . . . .
H02G H 0.1093 0.3282 0.1463 0.108 Uiso 1 1 calc GR . . . .
H02H H 0.0356 0.3564 0.1621 0.108 Uiso 1 1 calc GR . . . .
H02I H 0.1014 0.3354 0.2399 0.108 Uiso 1 1 calc GR . . . .
C023 C 0.1893(3) 0.1286(2) 0.3989(5) 0.090(2) Uani 1 1 d . . . . .
H02J H 0.2126 0.1092 0.3604 0.135 Uiso 1 1 calc GR . . . .
H02K H 0.1391 0.1135 0.3952 0.135 Uiso 1 1 calc GR . . . .
H02L H 0.2211 0.1249 0.4564 0.135 Uiso 1 1 calc GR . . . .
C024 C 0.7925(4) 0.2560(2) 0.0766(3) 0.0790(18) Uani 1 1 d . . . . .
H02M H 0.8410 0.2692 0.1114 0.119 Uiso 1 1 calc GR . . . .
H02N H 0.7789 0.2761 0.0237 0.119 Uiso 1 1 calc GR . . . .
H02O H 0.7968 0.2175 0.0648 0.119 Uiso 1 1 calc GR . . . .
C025 C 0.9978(3) 0.3319(2) 0.5525(4) 0.083(2) Uani 1 1 d . . . . .
H02P H 0.9777 0.3135 0.5946 0.124 Uiso 1 1 calc GR . . . .
H02Q H 1.0523 0.3378 0.5751 0.124 Uiso 1 1 calc GR . . . .
H02R H 0.9890 0.3096 0.5020 0.124 Uiso 1 1 calc GR . . . .
C026 C 0.1303(3) 0.1932(3) 0.2828(5) 0.106(3) Uani 1 1 d . . . . .
H02S H 0.1204 0.2312 0.2670 0.159 Uiso 1 1 calc GR . . . .
H02T H 0.0823 0.1746 0.2792 0.159 Uiso 1 1 calc GR . . . .
H02U H 0.1561 0.1760 0.2445 0.159 Uiso 1 1 calc GR . . . .
C027 C 0.1451(4) 0.2208(3) 0.4326(6) 0.129(3) Uani 1 1 d . . . . .
H02V H 0.1755 0.2165 0.4906 0.193 Uiso 1 1 calc GR . . . .
H02W H 0.0939 0.2069 0.4273 0.193 Uiso 1 1 calc GR . . . .
H02X H 0.1423 0.2592 0.4176 0.193 Uiso 1 1 calc GR . . . .
C028 C 0.3386(5) 0.2441(2) 0.6474(4) 0.126(3) Uani 1 1 d . . . . .
H02Y H 0.2871 0.2585 0.6285 0.190 Uiso 1 1 calc GR . . . .
HK H 0.3607 0.2544 0.7060 0.190 Uiso 1 1 calc GR . . . .
HL H 0.3372 0.2047 0.6428 0.190 Uiso 1 1 calc GR . . . .
C029 C 0.6528(4) 0.2508(3) 0.0770(5) 0.127(3) Uani 1 1 d . . . . .
H02Z H 0.6234 0.2450 0.1179 0.190 Uiso 1 1 calc GR . . . .
HM H 0.6517 0.2180 0.0435 0.190 Uiso 1 1 calc GR . . . .
HN H 0.6309 0.2808 0.0400 0.190 Uiso 1 1 calc GR . . . .
C5 C 0.4670(5) 0.2587(5) 0.6167(8) 0.213(6) Uani 1 1 d . . . . .
H5A H 0.4828 0.2466 0.5675 0.320 Uiso 1 1 calc GR . . . .
H5B H 0.4809 0.2314 0.6610 0.320 Uiso 1 1 calc GR . . . .
H5C H 0.4922 0.2929 0.6371 0.320 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd01 O003 2.298(2) . ?
Gd01 O005 2.309(2) . ?
Gd01 O006 2.314(2) . ?
Gd01 O007 2.315(2) . ?
Gd01 O00A 2.326(2) . ?
Gd01 O00D 2.288(3) . ?
Gd01 O00G 2.433(3) . ?
Gd02 O004 2.294(2) . ?
Gd02 O008 2.290(2) . ?
Gd02 O009 2.305(3) . ?
Gd02 O00B 2.326(2) . ?
Gd02 O00C 2.279(2) . ?
Gd02 O00E 2.298(3) . ?
Gd02 O00F 2.450(3) . ?
O003 C00J 1.274(4) . ?
O004 C00Q 1.268(4) . ?
O005 C00N 1.269(4) . ?
O006 C00O 1.271(4) . ?
O007 C00H 1.264(4) . ?
O008 C00Y 1.271(4) . ?
O009 C00M 1.261(4) . ?
O00A C00L 1.266(4) . ?
O00B C00R 1.275(4) . ?
O00C C00V 1.266(4) . ?
O00D C00I 1.263(4) . ?
O00E C018 1.256(4) . ?
O00F C01W 1.201(5) . ?
O00G C01O 1.203(5) . ?
C00H C00K 1.389(5) . ?
C00H C010 1.545(5) . ?
C00I C00U 1.397(5) . ?
C00I C01F 1.531(5) . ?
C00J C00U 1.391(5) . ?
C00J C017 1.508(5) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.400(5) . ?
C00L C014 1.507(5) . ?
C00M C00X 1.403(5) . ?
C00M C016 1.531(5) . ?
C00N C00T 1.393(5) . ?
C00N C01E 1.532(5) . ?
C00O C00T 1.397(5) . ?
C00O C00W 1.498(5) . ?
C00P H00P 0.9300 . ?
C00P C012 1.387(5) . ?
C00P C014 1.392(5) . ?
C00Q C015 1.501(5) . ?
C00Q C019 1.400(5) . ?
C00R C00Z 1.393(5) . ?
C00R C013 1.505(5) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.391(5) . ?
C00S C013 1.389(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C019 1.391(5) . ?
C00V C01A 1.538(5) . ?
C00W C01N 1.396(5) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.395(5) . ?
C00Y C012 1.494(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C018 1.394(5) . ?
C010 C01Q 1.518(5) . ?
C010 C01S 1.529(6) . ?
C010 C01T 1.523(5) . ?
C011 H011 0.9300 . ?
C011 C015 1.391(5) . ?
C011 C017 1.391(5) . ?
C012 C01C 1.396(5) . ?
C013 C01H 1.399(5) . ?
C014 C01B 1.394(5) . ?
C015 C01D 1.388(5) . ?
C016 C01G 1.527(6) . ?
C016 C01X 1.527(6) . ?
C016 C022 1.531(6) . ?
C017 C01J 1.398(5) . ?
C018 C01K 1.529(5) . ?
C019 H019 0.9300 . ?
C01A C01M 1.526(5) . ?
C01A C01U 1.522(5) . ?
C01A C01Y 1.528(6) . ?
C01B H01B 0.9300 . ?
C01B C01L 1.380(5) . ?
C01C H01C 0.9300 . ?
C01C C01L 1.371(6) . ?
C01D H01D 0.9300 . ?
C01D C01I 1.380(6) . ?
C01E C01R 1.523(6) . ?
C01E C020 1.522(6) . ?
C01E C021 1.524(6) . ?
C01F C01P 1.514(6) . ?
C01F C01Z 1.544(6) . ?
C01F C025 1.521(6) . ?
C01G H01A 0.9600 . ?
C01G H01E 0.9600 . ?
C01G H01F 0.9600 . ?
C01H H01H 0.9300 . ?
C01H C01V 1.379(5) . ?
C01I H01I 0.9300 . ?
C01I C01J 1.374(5) . ?
C01J H01J 0.9300 . ?
C01K C023 1.532(6) . ?
C01K C026 1.527(7) . ?
C01K C027 1.488(7) . ?
C01L H01L 0.9300 . ?
C01M H01G 0.9600 . ?
C01M H01K 0.9600 . ?
C01M H01M 0.9600 . ?
C01N H01N 0.9300 . ?
C01N C01V 1.369(5) . ?
C01O C024 1.464(8) . ?
C01O C029 1.461(8) . ?
C01P H01O 0.9600 . ?
C01P H01P 0.9600 . ?
C01P H01Q 0.9600 . ?
C01Q H01R 0.9600 . ?
C01Q H01S 0.9600 . ?
C01Q H01T 0.9600 . ?
C01R H01U 0.9600 . ?
C01R H01V 0.9600 . ?
C01R H01W 0.9600 . ?
C01S H01X 0.9600 . ?
C01S H01Y 0.9600 . ?
C01S H 0.9600 . ?
C01T H01Z 0.9600 . ?
C01T HA 0.9600 . ?
C01T HB 0.9600 . ?
C01U H01 0.9600 . ?
C01U HC 0.9600 . ?
C01U HD 0.9600 . ?
C01V H0AA 0.9300 . ?
C01W C028 1.464(8) . ?
C01W C5 1.418(10) . ?
C01X H1AA 0.9600 . ?
C01X HE 0.9600 . ?
C01X HF 0.9600 . ?
C01Y H2AA 0.9600 . ?
C01Y HG 0.9600 . ?
C01Y HH 0.9600 . ?
C01Z H3AA 0.9600 . ?
C01Z HI 0.9600 . ?
C01Z HJ 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 0.9600 . ?
C022 H02I 0.9600 . ?
C023 H02J 0.9600 . ?
C023 H02K 0.9600 . ?
C023 H02L 0.9600 . ?
C024 H02M 0.9600 . ?
C024 H02N 0.9600 . ?
C024 H02O 0.9600 . ?
C025 H02P 0.9600 . ?
C025 H02Q 0.9600 . ?
C025 H02R 0.9600 . ?
C026 H02S 0.9600 . ?
C026 H02T 0.9600 . ?
C026 H02U 0.9600 . ?
C027 H02V 0.9600 . ?
C027 H02W 0.9600 . ?
C027 H02X 0.9600 . ?
C028 H02Y 0.9600 . ?
C028 HK 0.9600 . ?
C028 HL 0.9600 . ?
C029 H02Z 0.9600 . ?
C029 HM 0.9600 . ?
C029 HN 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
O003 Gd01 O005 117.81(9) . . ?
O003 Gd01 O006 85.45(9) . . ?
O003 Gd01 O007 108.56(9) . . ?
O003 Gd01 O00A 84.52(9) . . ?
O003 Gd01 O00G 166.23(13) . . ?
O005 Gd01 O006 72.43(9) . . ?
O005 Gd01 O007 116.88(9) . . ?
O005 Gd01 O00A 146.81(9) . . ?
O005 Gd01 O00G 71.95(10) . . ?
O006 Gd01 O007 153.40(9) . . ?
O006 Gd01 O00A 86.34(9) . . ?
O006 Gd01 O00G 88.76(13) . . ?
O007 Gd01 O00A 73.10(9) . . ?
O007 Gd01 O00G 72.32(11) . . ?
O00A Gd01 O00G 82.64(12) . . ?
O00D Gd01 O003 72.85(9) . . ?
O00D Gd01 O005 76.38(9) . . ?
O00D Gd01 O006 127.17(9) . . ?
O00D Gd01 O007 79.22(9) . . ?
O00D Gd01 O00A 136.21(9) . . ?
O00D Gd01 O00G 120.29(13) . . ?
O004 Gd02 O009 127.27(9) . . ?
O004 Gd02 O00B 93.33(8) . . ?
O004 Gd02 O00E 154.95(10) . . ?
O004 Gd02 O00F 83.56(12) . . ?
O008 Gd02 O004 81.48(9) . . ?
O008 Gd02 O009 72.15(9) . . ?
O008 Gd02 O00B 84.51(9) . . ?
O008 Gd02 O00E 116.62(10) . . ?
O008 Gd02 O00F 157.34(13) . . ?
O009 Gd02 O00B 127.23(9) . . ?
O009 Gd02 O00F 130.47(13) . . ?
O00B Gd02 O00F 79.46(11) . . ?
O00C Gd02 O004 74.39(9) . . ?
O00C Gd02 O008 118.54(9) . . ?
O00C Gd02 O009 79.44(10) . . ?
O00C Gd02 O00B 150.86(10) . . ?
O00C Gd02 O00E 107.71(10) . . ?
O00C Gd02 O00F 73.06(11) . . ?
O00E Gd02 O009 76.77(10) . . ?
O00E Gd02 O00B 72.71(9) . . ?
O00E Gd02 O00F 73.64(13) . . ?
C00J O003 Gd01 136.3(2) . . ?
C00Q O004 Gd02 135.5(2) . . ?
C00N O005 Gd01 136.7(2) . . ?
C00O O006 Gd01 136.4(2) . . ?
C00H O007 Gd01 135.2(2) . . ?
C00Y O008 Gd02 138.2(2) . . ?
C00M O009 Gd02 137.9(2) . . ?
C00L O00A Gd01 135.0(2) . . ?
C00R O00B Gd02 134.8(2) . . ?
C00V O00C Gd02 135.5(2) . . ?
C00I O00D Gd01 138.3(2) . . ?
C018 O00E Gd02 134.8(3) . . ?
C01W O00F Gd02 156.9(5) . . ?
C01O O00G Gd01 164.0(5) . . ?
O007 C00H C00K 124.6(3) . . ?
O007 C00H C010 114.3(3) . . ?
C00K C00H C010 121.2(3) . . ?
O00D C00I C00U 123.1(3) . . ?
O00D C00I C01F 114.9(3) . . ?
C00U C00I C01F 122.0(3) . . ?
O003 C00J C00U 124.0(3) . . ?
O003 C00J C017 115.6(3) . . ?
C00U C00J C017 120.4(3) . . ?
C00H C00K H00K 118.0 . . ?
C00H C00K C00L 124.0(3) . . ?
C00L C00K H00K 118.0 . . ?
O00A C00L C00K 124.8(3) . . ?
O00A C00L C014 115.9(3) . . ?
C00K C00L C014 119.3(3) . . ?
O009 C00M C00X 123.4(3) . . ?
O009 C00M C016 114.4(3) . . ?
C00X C00M C016 122.2(3) . . ?
O005 C00N C00T 123.1(3) . . ?
O005 C00N C01E 114.5(3) . . ?
C00T C00N C01E 122.4(3) . . ?
O006 C00O C00T 123.6(3) . . ?
O006 C00O C00W 116.4(3) . . ?
C00T C00O C00W 120.0(3) . . ?
C012 C00P H00P 119.0 . . ?
C012 C00P C014 122.0(3) . . ?
C014 C00P H00P 119.0 . . ?
O004 C00Q C015 115.6(3) . . ?
O004 C00Q C019 124.0(3) . . ?
C019 C00Q C015 120.3(3) . . ?
O00B C00R C00Z 124.0(3) . . ?
O00B C00R C013 115.4(3) . . ?
C00Z C00R C013 120.6(3) . . ?
C00W C00S H00S 119.1 . . ?
C013 C00S H00S 119.1 . . ?
C013 C00S C00W 121.8(3) . . ?
C00N C00T C00O 124.9(3) . . ?
C00N C00T H00T 117.5 . . ?
C00O C00T H00T 117.5 . . ?
C00I C00U H00U 117.9 . . ?
C00J C00U C00I 124.3(3) . . ?
C00J C00U H00U 117.9 . . ?
O00C C00V C019 123.8(3) . . ?
O00C C00V C01A 115.0(3) . . ?
C019 C00V C01A 121.1(3) . . ?
C00S C00W C00O 118.3(3) . . ?
C00S C00W C01N 118.5(4) . . ?
C01N C00W C00O 123.2(3) . . ?
C00M C00X H00X 118.2 . . ?
C00Y C00X C00M 123.6(3) . . ?
C00Y C00X H00X 118.2 . . ?
O008 C00Y C00X 123.8(3) . . ?
O008 C00Y C012 115.3(3) . . ?
C00X C00Y C012 120.9(3) . . ?
C00R C00Z H00Z 117.9 . . ?
C00R C00Z C018 124.1(3) . . ?
C018 C00Z H00Z 117.9 . . ?
C01Q C010 C00H 113.6(3) . . ?
C01Q C010 C01S 109.3(3) . . ?
C01Q C010 C01T 109.3(4) . . ?
C01S C010 C00H 108.3(3) . . ?
C01T C010 C00H 107.4(3) . . ?
C01T C010 C01S 108.9(4) . . ?
C015 C011 H011 119.1 . . ?
C017 C011 H011 119.1 . . ?
C017 C011 C015 121.8(3) . . ?
C00P C012 C00Y 119.0(3) . . ?
C00P C012 C01C 118.2(3) . . ?
C01C C012 C00Y 122.9(3) . . ?
C00S C013 C00R 118.6(3) . . ?
C00S C013 C01H 118.1(4) . . ?
C01H C013 C00R 123.2(3) . . ?
C00P C014 C00L 118.9(3) . . ?
C00P C014 C01B 118.3(3) . . ?
C01B C014 C00L 122.8(3) . . ?
C011 C015 C00Q 118.3(3) . . ?
C01D C015 C00Q 123.1(3) . . ?
C01D C015 C011 118.6(3) . . ?
C00M C016 C022 106.9(3) . . ?
C01G C016 C00M 114.5(3) . . ?
C01G C016 C01X 108.8(3) . . ?
C01G C016 C022 108.1(4) . . ?
C01X C016 C00M 108.2(3) . . ?
C01X C016 C022 110.4(4) . . ?
C011 C017 C00J 119.6(3) . . ?
C011 C017 C01J 118.0(3) . . ?
C01J C017 C00J 122.3(3) . . ?
O00E C018 C00Z 124.0(4) . . ?
O00E C018 C01K 114.1(3) . . ?
C00Z C018 C01K 121.8(3) . . ?
C00Q C019 H019 117.5 . . ?
C00V C019 C00Q 125.0(3) . . ?
C00V C019 H019 117.5 . . ?
C01M C01A C00V 109.4(3) . . ?
C01M C01A C01Y 108.3(4) . . ?
C01U C01A C00V 113.0(3) . . ?
C01U C01A C01M 109.6(3) . . ?
C01U C01A C01Y 110.5(4) . . ?
C01Y C01A C00V 105.8(3) . . ?
C014 C01B H01B 119.9 . . ?
C01L C01B C014 120.1(4) . . ?
C01L C01B H01B 119.9 . . ?
C012 C01C H01C 119.8 . . ?
C01L C01C C012 120.4(4) . . ?
C01L C01C H01C 119.8 . . ?
C015 C01D H01D 119.8 . . ?
C01I C01D C015 120.4(4) . . ?
C01I C01D H01D 119.8 . . ?
C01R C01E C00N 108.2(3) . . ?
C01R C01E C021 108.9(4) . . ?
C020 C01E C00N 113.5(3) . . ?
C020 C01E C01R 108.7(4) . . ?
C020 C01E C021 110.3(4) . . ?
C021 C01E C00N 107.1(3) . . ?
C00I C01F C01Z 106.3(3) . . ?
C01P C01F C00I 114.7(4) . . ?
C01P C01F C01Z 108.8(4) . . ?
C01P C01F C025 109.0(4) . . ?
C025 C01F C00I 107.4(3) . . ?
C025 C01F C01Z 110.6(4) . . ?
C016 C01G H01A 109.5 . . ?
C016 C01G H01E 109.5 . . ?
C016 C01G H01F 109.5 . . ?
H01A C01G H01E 109.5 . . ?
H01A C01G H01F 109.5 . . ?
H01E C01G H01F 109.5 . . ?
C013 C01H H01H 119.9 . . ?
C01V C01H C013 120.3(4) . . ?
C01V C01H H01H 119.9 . . ?
C01D C01I H01I 119.7 . . ?
C01J C01I C01D 120.6(4) . . ?
C01J C01I H01I 119.7 . . ?
C017 C01J H01J 119.7 . . ?
C01I C01J C017 120.7(4) . . ?
C01I C01J H01J 119.7 . . ?
C018 C01K C023 114.0(4) . . ?
C026 C01K C018 106.3(4) . . ?
C026 C01K C023 107.3(4) . . ?
C027 C01K C018 109.0(4) . . ?
C027 C01K C023 110.6(5) . . ?
C027 C01K C026 109.6(5) . . ?
C01B C01L H01L 119.5 . . ?
C01C C01L C01B 120.9(4) . . ?
C01C C01L H01L 119.5 . . ?
C01A C01M H01G 109.5 . . ?
C01A C01M H01K 109.5 . . ?
C01A C01M H01M 109.5 . . ?
H01G C01M H01K 109.5 . . ?
H01G C01M H01M 109.5 . . ?
H01K C01M H01M 109.5 . . ?
C00W C01N H01N 119.9 . . ?
C01V C01N C00W 120.3(4) . . ?
C01V C01N H01N 119.9 . . ?
O00G C01O C024 121.3(6) . . ?
O00G C01O C029 120.4(6) . . ?
C029 C01O C024 118.3(5) . . ?
C01F C01P H01O 109.5 . . ?
C01F C01P H01P 109.5 . . ?
C01F C01P H01Q 109.5 . . ?
H01O C01P H01P 109.5 . . ?
H01O C01P H01Q 109.5 . . ?
H01P C01P H01Q 109.5 . . ?
C010 C01Q H01R 109.5 . . ?
C010 C01Q H01S 109.5 . . ?
C010 C01Q H01T 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
H01R C01Q H01T 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
C01E C01R H01U 109.5 . . ?
C01E C01R H01V 109.5 . . ?
C01E C01R H01W 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 109.5 . . ?
C010 C01S H01X 109.5 . . ?
C010 C01S H01Y 109.5 . . ?
C010 C01S H 109.5 . . ?
H01X C01S H01Y 109.5 . . ?
H01X C01S H 109.5 . . ?
H01Y C01S H 109.5 . . ?
C010 C01T H01Z 109.5 . . ?
C010 C01T HA 109.5 . . ?
C010 C01T HB 109.5 . . ?
H01Z C01T HA 109.5 . . ?
H01Z C01T HB 109.5 . . ?
HA C01T HB 109.5 . . ?
C01A C01U H01 109.5 . . ?
C01A C01U HC 109.5 . . ?
C01A C01U HD 109.5 . . ?
H01 C01U HC 109.5 . . ?
H01 C01U HD 109.5 . . ?
HC C01U HD 109.5 . . ?
C01H C01V H0AA 119.5 . . ?
C01N C01V C01H 121.0(4) . . ?
C01N C01V H0AA 119.5 . . ?
O00F C01W C028 118.2(7) . . ?
O00F C01W C5 121.1(8) . . ?
C5 C01W C028 120.7(7) . . ?
C016 C01X H1AA 109.5 . . ?
C016 C01X HE 109.5 . . ?
C016 C01X HF 109.5 . . ?
H1AA C01X HE 109.5 . . ?
H1AA C01X HF 109.5 . . ?
HE C01X HF 109.5 . . ?
C01A C01Y H2AA 109.5 . . ?
C01A C01Y HG 109.5 . . ?
C01A C01Y HH 109.5 . . ?
H2AA C01Y HG 109.5 . . ?
H2AA C01Y HH 109.5 . . ?
HG C01Y HH 109.5 . . ?
C01F C01Z H3AA 109.5 . . ?
C01F C01Z HI 109.5 . . ?
C01F C01Z HJ 109.5 . . ?
H3AA C01Z HI 109.5 . . ?
H3AA C01Z HJ 109.5 . . ?
HI C01Z HJ 109.5 . . ?
C01E C020 H02A 109.5 . . ?
C01E C020 H02B 109.5 . . ?
C01E C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01E C021 H02D 109.5 . . ?
C01E C021 H02E 109.5 . . ?
C01E C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C016 C022 H02G 109.5 . . ?
C016 C022 H02H 109.5 . . ?
C016 C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01K C023 H02J 109.5 . . ?
C01K C023 H02K 109.5 . . ?
C01K C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01O C024 H02M 109.5 . . ?
C01O C024 H02N 109.5 . . ?
C01O C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C01F C025 H02P 109.5 . . ?
C01F C025 H02Q 109.5 . . ?
C01F C025 H02R 109.5 . . ?
H02P C025 H02Q 109.5 . . ?
H02P C025 H02R 109.5 . . ?
H02Q C025 H02R 109.5 . . ?
C01K C026 H02S 109.5 . . ?
C01K C026 H02T 109.5 . . ?
C01K C026 H02U 109.5 . . ?
H02S C026 H02T 109.5 . . ?
H02S C026 H02U 109.5 . . ?
H02T C026 H02U 109.5 . . ?
C01K C027 H02V 109.5 . . ?
C01K C027 H02W 109.5 . . ?
C01K C027 H02X 109.5 . . ?
H02V C027 H02W 109.5 . . ?
H02V C027 H02X 109.5 . . ?
H02W C027 H02X 109.5 . . ?
C01W C028 H02Y 109.5 . . ?
C01W C028 HK 109.5 . . ?
C01W C028 HL 109.5 . . ?
H02Y C028 HK 109.5 . . ?
H02Y C028 HL 109.5 . . ?
HK C028 HL 109.5 . . ?
C01O C029 H02Z 109.5 . . ?
C01O C029 HM 109.5 . . ?
C01O C029 HN 109.5 . . ?
H02Z C029 HM 109.5 . . ?
H02Z C029 HN 109.5 . . ?
HM C029 HN 109.5 . . ?
C01W C5 H5A 109.5 . . ?
C01W C5 H5B 109.5 . . ?
C01W C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Gd01 O003 C00J C00U -14.2(5) . . . . ?
Gd01 O003 C00J C017 165.7(2) . . . . ?
Gd01 O005 C00N C00T -17.0(6) . . . . ?
Gd01 O005 C00N C01E 163.7(3) . . . . ?
Gd01 O006 C00O C00T 10.2(6) . . . . ?
Gd01 O006 C00O C00W -171.5(3) . . . . ?
Gd01 O007 C00H C00K 15.8(6) . . . . ?
Gd01 O007 C00H C010 -164.7(2) . . . . ?
Gd01 O00A C00L C00K -6.4(5) . . . . ?
Gd01 O00A C00L C014 175.2(2) . . . . ?
Gd01 O00D C00I C00U 6.4(6) . . . . ?
Gd01 O00D C00I C01F -172.5(2) . . . . ?
Gd01 O00G C01O C024 160.2(10) . . . . ?
Gd01 O00G C01O C029 -20.3(16) . . . . ?
Gd02 O004 C00Q C015 177.1(2) . . . . ?
Gd02 O004 C00Q C019 -1.9(6) . . . . ?
Gd02 O008 C00Y C00X 2.0(5) . . . . ?
Gd02 O008 C00Y C012 -177.3(2) . . . . ?
Gd02 O009 C00M C00X -12.3(6) . . . . ?
Gd02 O009 C00M C016 167.2(2) . . . . ?
Gd02 O00B C00R C00Z 5.1(6) . . . . ?
Gd02 O00B C00R C013 -176.1(2) . . . . ?
Gd02 O00C C00V C019 16.5(6) . . . . ?
Gd02 O00C C00V C01A -160.9(2) . . . . ?
Gd02 O00E C018 C00Z -24.1(6) . . . . ?
Gd02 O00E C018 C01K 159.5(3) . . . . ?
Gd02 O00F C01W C028 -174.3(6) . . . . ?
Gd02 O00F C01W C5 4.8(13) . . . . ?
O003 C00J C00U C00I 7.0(6) . . . . ?
O003 C00J C017 C011 8.1(5) . . . . ?
O003 C00J C017 C01J -168.1(3) . . . . ?
O004 C00Q C015 C011 -6.7(5) . . . . ?
O004 C00Q C015 C01D 171.5(3) . . . . ?
O004 C00Q C019 C00V -3.7(6) . . . . ?
O005 C00N C00T C00O 1.6(7) . . . . ?
O005 C00N C01E C01R 55.5(4) . . . . ?
O005 C00N C01E C020 176.3(4) . . . . ?
O005 C00N C01E C021 -61.8(5) . . . . ?
O006 C00O C00T C00N 1.5(7) . . . . ?
O006 C00O C00W C00S -10.9(5) . . . . ?
O006 C00O C00W C01N 167.4(4) . . . . ?
O007 C00H C00K C00L 3.3(6) . . . . ?
O007 C00H C010 C01Q -178.5(3) . . . . ?
O007 C00H C010 C01S -56.9(4) . . . . ?
O007 C00H C010 C01T 60.5(4) . . . . ?
O008 C00Y C012 C00P 0.0(5) . . . . ?
O008 C00Y C012 C01C 179.0(3) . . . . ?
O009 C00M C00X C00Y 2.4(6) . . . . ?
O009 C00M C016 C01G 176.5(3) . . . . ?
O009 C00M C016 C01X 55.0(4) . . . . ?
O009 C00M C016 C022 -63.9(5) . . . . ?
O00A C00L C014 C00P 17.6(5) . . . . ?
O00A C00L C014 C01B -162.2(3) . . . . ?
O00B C00R C00Z C018 10.1(7) . . . . ?
O00B C00R C013 C00S 6.1(5) . . . . ?
O00B C00R C013 C01H -170.6(4) . . . . ?
O00C C00V C019 C00Q -3.3(6) . . . . ?
O00C C00V C01A C01M -38.2(4) . . . . ?
O00C C00V C01A C01U -160.6(3) . . . . ?
O00C C00V C01A C01Y 78.3(4) . . . . ?
O00D C00I C00U C00J -3.2(6) . . . . ?
O00D C00I C01F C01P 175.5(3) . . . . ?
O00D C00I C01F C01Z 55.3(5) . . . . ?
O00D C00I C01F C025 -63.2(5) . . . . ?
O00E C018 C01K C023 -170.5(4) . . . . ?
O00E C018 C01K C026 71.6(5) . . . . ?
O00E C018 C01K C027 -46.5(6) . . . . ?
C00H C00K C00L O00A -7.8(6) . . . . ?
C00H C00K C00L C014 170.5(3) . . . . ?
C00J C017 C01J C01I 176.2(4) . . . . ?
C00K C00H C010 C01Q 1.0(5) . . . . ?
C00K C00H C010 C01S 122.6(4) . . . . ?
C00K C00H C010 C01T -120.0(4) . . . . ?
C00K C00L C014 C00P -160.9(3) . . . . ?
C00K C00L C014 C01B 19.3(5) . . . . ?
C00L C014 C01B C01L -177.8(4) . . . . ?
C00M C00X C00Y O008 2.4(6) . . . . ?
C00M C00X C00Y C012 -178.4(3) . . . . ?
C00O C00W C01N C01V -179.1(4) . . . . ?
C00P C012 C01C C01L 2.4(6) . . . . ?
C00P C014 C01B C01L 2.4(6) . . . . ?
C00Q C015 C01D C01I -179.5(4) . . . . ?
C00R C00Z C018 O00E -1.1(7) . . . . ?
C00R C00Z C018 C01K 175.0(4) . . . . ?
C00R C013 C01H C01V 177.1(4) . . . . ?
C00S C00W C01N C01V -0.8(6) . . . . ?
C00S C013 C01H C01V 0.4(6) . . . . ?
C00T C00N C01E C01R -123.8(4) . . . . ?
C00T C00N C01E C020 -3.0(6) . . . . ?
C00T C00N C01E C021 119.0(4) . . . . ?
C00T C00O C00W C00S 167.4(4) . . . . ?
C00T C00O C00W C01N -14.3(6) . . . . ?
C00U C00I C01F C01P -3.5(5) . . . . ?
C00U C00I C01F C01Z -123.7(4) . . . . ?
C00U C00I C01F C025 117.8(4) . . . . ?
C00U C00J C017 C011 -172.1(3) . . . . ?
C00U C00J C017 C01J 11.7(5) . . . . ?
C00W C00O C00T C00N -176.7(4) . . . . ?
C00W C00S C013 C00R -177.9(3) . . . . ?
C00W C00S C013 C01H -1.1(6) . . . . ?
C00W C01N C01V C01H 0.2(7) . . . . ?
C00X C00M C016 C01G -4.1(5) . . . . ?
C00X C00M C016 C01X -125.5(4) . . . . ?
C00X C00M C016 C022 115.5(4) . . . . ?
C00X C00Y C012 C00P -179.3(3) . . . . ?
C00X C00Y C012 C01C -0.3(5) . . . . ?
C00Y C012 C01C C01L -176.6(4) . . . . ?
C00Z C00R C013 C00S -175.0(4) . . . . ?
C00Z C00R C013 C01H 8.3(6) . . . . ?
C00Z C018 C01K C023 13.0(6) . . . . ?
C00Z C018 C01K C026 -104.9(5) . . . . ?
C00Z C018 C01K C027 137.1(5) . . . . ?
C010 C00H C00K C00L -176.1(3) . . . . ?
C011 C015 C01D C01I -1.3(6) . . . . ?
C011 C017 C01J C01I -0.1(6) . . . . ?
C012 C00P C014 C00L 179.2(3) . . . . ?
C012 C00P C014 C01B -1.0(5) . . . . ?
C012 C01C C01L C01B -1.1(7) . . . . ?
C013 C00R C00Z C018 -168.8(4) . . . . ?
C013 C00S C00W C00O 179.7(4) . . . . ?
C013 C00S C00W C01N 1.3(6) . . . . ?
C013 C01H C01V C01N 0.0(7) . . . . ?
C014 C00P C012 C00Y 177.7(3) . . . . ?
C014 C00P C012 C01C -1.4(5) . . . . ?
C014 C01B C01L C01C -1.4(7) . . . . ?
C015 C00Q C019 C00V 177.2(3) . . . . ?
C015 C011 C017 C00J -178.0(3) . . . . ?
C015 C011 C017 C01J -1.7(5) . . . . ?
C015 C01D C01I C01J -0.4(7) . . . . ?
C016 C00M C00X C00Y -177.0(3) . . . . ?
C017 C00J C00U C00I -172.8(3) . . . . ?
C017 C011 C015 C00Q -179.3(3) . . . . ?
C017 C011 C015 C01D 2.4(5) . . . . ?
C019 C00Q C015 C011 172.4(3) . . . . ?
C019 C00Q C015 C01D -9.3(5) . . . . ?
C019 C00V C01A C01M 144.3(4) . . . . ?
C019 C00V C01A C01U 21.9(5) . . . . ?
C019 C00V C01A C01Y -99.2(4) . . . . ?
C01A C00V C019 C00Q 174.0(3) . . . . ?
C01D C01I C01J C017 1.1(7) . . . . ?
C01E C00N C00T C00O -179.2(4) . . . . ?
C01F C00I C00U C00J 175.7(3) . . . . ?

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

data_jkc15jc03
_database_code_depnum_ccdc_archive 'CCDC 1979097'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 O14 Yb2'
_chemical_formula_sum            'C66 H84 O14 Yb2'
_chemical_formula_weight         1447.41
_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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9451(4)
_cell_length_b                   24.2009(5)
_cell_length_c                   15.9799(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.853(2)
_cell_angle_gamma                90
_cell_volume                     6708.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12820
_cell_measurement_temperature    190
_cell_measurement_theta_max      28.5030
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_temperature      190
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   53.00   98.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6102 -178.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega   53.00   98.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6102 -178.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   46.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00   51.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914    0.0000  -60.0000 146

#__ type_ start__ end____ width___ exp.time_
  5 omega  -91.00  -37.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914  -57.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -93.00    8.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.3914  -77.0000 -120.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0056664000
_diffrn_orient_matrix_UB_12      0.0065651000
_diffrn_orient_matrix_UB_13      -0.0412004000
_diffrn_orient_matrix_UB_21      -0.0193204000
_diffrn_orient_matrix_UB_22      0.0255295000
_diffrn_orient_matrix_UB_23      0.0003923000
_diffrn_orient_matrix_UB_31      0.0355794000
_diffrn_orient_matrix_UB_32      0.0128145000
_diffrn_orient_matrix_UB_33      0.0203038000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12493
_reflns_number_total             16623
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+1.0287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0769
_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.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00W(H00W),
 C010(H010), C014(H014), C015(H015), C019(H019), C01A(H01A), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01T(H01Y), C01X(H1AA)
2.b Idealised Me refined as rotating group:
 C01L(H01B,H01C,H01H), C01N(H01J,H01K,H01L), C01P(H01M,H01N,H01O), C01Q(H01P,
 H01Q,H01R), C01R(H01S,H01T,H01U), C01S(H01V,H01W,H01X), C01U(H01Z,H,HA),
 C01V(H01,HB,HC), C01W(H0AA,HD,HE), C01Y(H2AA,HF,HG), C01Z(H3AA,HH,HI),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C023(H02J,
 H02K,H02L), C024(H02M,H02N,H02O), C025(H02P,H02Q,H02R), C026(H02S,H02T,H02U),
 C027(H02V,H02W,H02X), C028(H02Y,HJ,HK), C029(H02Z,HL,HM), C02A(H02,HN,HO)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Yb00 Yb 0.74351(2) 0.67791(2) 0.32865(2) 0.02223(5) Uani 1 1 d . . . . .
Yb1 Yb 0.34070(2) 0.65841(2) 0.39210(2) 0.02395(5) Uani 1 1 d . . . . .
O003 O 0.70388(13) 0.63953(11) 0.43693(16) 0.0267(6) Uani 1 1 d . . . . .
O004 O 0.23756(14) 0.61951(13) 0.30191(18) 0.0348(7) Uani 1 1 d . . . . .
O005 O 0.85050(14) 0.65157(12) 0.42399(17) 0.0322(7) Uani 1 1 d . . . . .
O006 O 0.81593(15) 0.75463(11) 0.35739(18) 0.0312(6) Uani 1 1 d . . . . .
O007 O 0.78630(14) 0.61015(12) 0.25760(17) 0.0325(7) Uani 1 1 d . . . . .
O008 O 0.38128(13) 0.62513(12) 0.28155(16) 0.0285(6) Uani 1 1 d . . . . .
O009 O 0.66258(14) 0.74597(11) 0.34087(18) 0.0318(7) Uani 1 1 d . . . . .
O00A O 0.44850(14) 0.61735(11) 0.46430(17) 0.0309(6) Uani 1 1 d . . . . .
O00B O 0.40797(14) 0.73320(11) 0.36959(17) 0.0294(6) Uani 1 1 d . . . . .
O00C O 0.63592(14) 0.63800(12) 0.24648(16) 0.0294(6) Uani 1 1 d . . . . .
O00D O 0.30102(15) 0.60037(12) 0.47802(18) 0.0348(7) Uani 1 1 d . . . . .
O00E O 0.25470(15) 0.72648(12) 0.3615(2) 0.0411(8) Uani 1 1 d . . . . .
O00F O 0.3497(2) 0.70671(14) 0.5249(2) 0.0589(10) Uani 1 1 d . . . . .
O00G O 0.7517(2) 0.71605(15) 0.1946(2) 0.0640(11) Uani 1 1 d . . . . .
C00H C 0.2194(2) 0.60070(17) 0.2266(3) 0.0284(9) Uani 1 1 d . . . . .
C00I C 0.8692(2) 0.62423(16) 0.4937(2) 0.0260(9) Uani 1 1 d . . . . .
C00J C 0.6790(2) 0.58080(17) 0.1488(2) 0.0291(9) Uani 1 1 d . . . . .
H00J H 0.6629 0.5606 0.0963 0.035 Uiso 1 1 calc R . . . .
C00K C 0.6648(2) 0.79829(17) 0.3406(3) 0.0275(9) Uani 1 1 d . . . . .
C00L C 0.3950(2) 0.78475(17) 0.3678(2) 0.0269(9) Uani 1 1 d . . . . .
C00M C 0.8035(2) 0.80588(17) 0.3516(3) 0.0286(9) Uani 1 1 d . . . . .
C00N C 0.3516(2) 0.60270(16) 0.2089(2) 0.0236(8) Uani 1 1 d . . . . .
C00O C 0.3339(2) 0.57416(16) 0.5462(2) 0.0274(9) Uani 1 1 d . . . . .
C00P C 0.4071(2) 0.58989(16) 0.1556(2) 0.0243(8) Uani 1 1 d . . . . .
C00Q C 0.8153(2) 0.60499(17) 0.5366(2) 0.0290(9) Uani 1 1 d . . . . .
H00Q H 0.8338 0.5866 0.5904 0.035 Uiso 1 1 calc R . . . .
C00R C 0.4847(2) 0.60237(16) 0.1893(2) 0.0251(8) Uani 1 1 d . . . . .
H00R H 0.5015 0.6174 0.2459 0.030 Uiso 1 1 calc R . . . .
C00S C 0.2731(2) 0.59066(17) 0.1780(2) 0.0295(9) Uani 1 1 d . . . . .
H00S H 0.2554 0.5751 0.1218 0.035 Uiso 1 1 calc R . . . .
C00T C 0.6220(2) 0.60595(16) 0.1821(2) 0.0238(8) Uani 1 1 d . . . . .
C00U C 0.3261(2) 0.80813(18) 0.3758(3) 0.0346(10) Uani 1 1 d . . . . .
H00U H 0.3249 0.8469 0.3849 0.042 Uiso 1 1 calc R . . . .
C00V C 0.7574(2) 0.58368(16) 0.1882(2) 0.0262(9) Uani 1 1 d . . . . .
C00W C 0.4130(2) 0.56505(18) 0.5722(3) 0.0324(10) Uani 1 1 d . . . . .
H00W H 0.4322 0.5436 0.6228 0.039 Uiso 1 1 calc R . . . .
C00X C 0.5498(2) 0.56926(16) 0.5596(2) 0.0255(8) Uani 1 1 d . . . . .
C00Y C 0.7355(2) 0.61151(16) 0.5041(2) 0.0247(8) Uani 1 1 d . . . . .
C00Z C 0.4665(2) 0.58504(16) 0.5295(2) 0.0262(9) Uani 1 1 d . . . . .
C010 C 0.5125(2) 0.57192(19) 0.0579(3) 0.0372(11) Uani 1 1 d . . . . .
H010 H 0.5480 0.5667 0.0235 0.045 Uiso 1 1 calc R . . . .
C011 C 0.2814(2) 0.55525(18) 0.6024(3) 0.0332(10) Uani 1 1 d . . . . .
C012 C 0.2595(2) 0.77834(18) 0.3712(3) 0.0331(10) Uani 1 1 d . . . . .
C013 C 0.5903(2) 0.82768(17) 0.3388(3) 0.0320(10) Uani 1 1 d . . . . .
C014 C 0.5296(2) 0.79646(17) 0.3541(2) 0.0295(9) Uani 1 1 d . . . . .
H014 H 0.5364 0.7579 0.3646 0.035 Uiso 1 1 calc R . . . .
C015 C 0.7310(2) 0.82917(18) 0.3437(3) 0.0375(11) Uani 1 1 d . . . . .
H015 H 0.7264 0.8683 0.3402 0.045 Uiso 1 1 calc R . . . .
C016 C 0.4591(2) 0.82086(17) 0.3544(2) 0.0280(9) Uani 1 1 d . . . . .
C017 C 0.1331(2) 0.58963(18) 0.1898(3) 0.0339(10) Uani 1 1 d . . . . .
C018 C 0.5384(2) 0.59308(17) 0.1412(2) 0.0254(8) Uani 1 1 d . . . . .
C019 C 0.5760(2) 0.52803(18) 0.6206(3) 0.0348(10) Uani 1 1 d . . . . .
H019 H 0.5405 0.5087 0.6449 0.042 Uiso 1 1 calc R . . . .
C01A C 0.6030(2) 0.59576(16) 0.5225(2) 0.0245(8) Uani 1 1 d . . . . .
H01A H 0.5853 0.6230 0.4792 0.029 Uiso 1 1 calc R . . . .
C01B C 0.6809(2) 0.58312(16) 0.5478(2) 0.0264(9) Uani 1 1 d . . . . .
C01C C 0.8746(2) 0.84138(18) 0.3548(3) 0.0357(10) Uani 1 1 d . . . . .
C01D C 0.3836(2) 0.56724(18) 0.0725(3) 0.0359(10) Uani 1 1 d . . . . .
H01D H 0.3310 0.5578 0.0490 0.043 Uiso 1 1 calc R . . . .
C01E C 0.6535(2) 0.51512(19) 0.6459(3) 0.0408(11) Uani 1 1 d . . . . .
H01E H 0.6712 0.4873 0.6882 0.049 Uiso 1 1 calc R . . . .
C01F C 0.4360(2) 0.5585(2) 0.0246(3) 0.0445(12) Uani 1 1 d . . . . .
H01F H 0.4194 0.5431 -0.0318 0.053 Uiso 1 1 calc R . . . .
C01G C 0.7056(2) 0.54236(18) 0.6102(3) 0.0356(10) Uani 1 1 d . . . . .
H01G H 0.7588 0.5332 0.6284 0.043 Uiso 1 1 calc R . . . .
C01H C 0.8165(2) 0.55246(18) 0.1510(3) 0.0325(10) Uani 1 1 d . . . . .
C01I C 0.4507(2) 0.87739(18) 0.3372(3) 0.0369(10) Uani 1 1 d . . . . .
H01I H 0.4030 0.8948 0.3362 0.044 Uiso 1 1 calc R . . . .
C01J C 0.9560(2) 0.61292(19) 0.5284(3) 0.0363(10) Uani 1 1 d . . . . .
C01K C 0.1824(2) 0.8063(2) 0.3721(3) 0.0439(12) Uani 1 1 d . . . . .
C01L C 0.3151(3) 0.5084(2) 0.6641(3) 0.0500(13) Uani 1 1 d . . . . .
H01B H 0.3296 0.4778 0.6314 0.075 Uiso 1 1 calc GR . . . .
H01C H 0.2766 0.4956 0.6934 0.075 Uiso 1 1 calc GR . . . .
H01H H 0.3608 0.5217 0.7072 0.075 Uiso 1 1 calc GR . . . .
C01M C 0.3848(3) 0.7326(2) 0.5864(3) 0.0556(14) Uani 1 1 d . . . . .
C01N C 0.1127(2) 0.5623(2) 0.1005(3) 0.0531(14) Uani 1 1 d . . . . .
H01J H 0.1288 0.5863 0.0590 0.080 Uiso 1 1 calc GR . . . .
H01K H 0.0569 0.5563 0.0816 0.080 Uiso 1 1 calc GR . . . .
H01L H 0.1394 0.5267 0.1038 0.080 Uiso 1 1 calc GR . . . .
C01O C 0.7336(3) 0.7339(2) 0.1225(3) 0.0507(13) Uani 1 1 d . . . . .
C01P C 0.1064(3) 0.5520(2) 0.2540(3) 0.0565(14) Uani 1 1 d . . . . .
H01M H 0.1299 0.5154 0.2545 0.085 Uiso 1 1 calc GR . . . .
H01N H 0.0501 0.5485 0.2362 0.085 Uiso 1 1 calc GR . . . .
H01O H 0.1221 0.5681 0.3121 0.085 Uiso 1 1 calc GR . . . .
C01Q C 0.2035(2) 0.5367(2) 0.5440(3) 0.0461(12) Uani 1 1 d . . . . .
H01P H 0.1833 0.5656 0.5011 0.069 Uiso 1 1 calc GR . . . .
H01Q H 0.1671 0.5303 0.5794 0.069 Uiso 1 1 calc GR . . . .
H01R H 0.2104 0.5025 0.5141 0.069 Uiso 1 1 calc GR . . . .
C01R C 0.9760(3) 0.5760(2) 0.6078(3) 0.0538(14) Uani 1 1 d . . . . .
H01S H 0.9572 0.5929 0.6542 0.081 Uiso 1 1 calc GR . . . .
H01T H 1.0321 0.5714 0.6271 0.081 Uiso 1 1 calc GR . . . .
H01U H 0.9516 0.5398 0.5933 0.081 Uiso 1 1 calc GR . . . .
C01S C 0.9356(3) 0.8283(2) 0.4387(3) 0.0538(14) Uani 1 1 d . . . . .
H01V H 0.9168 0.8400 0.4884 0.081 Uiso 1 1 calc GR . . . .
H01W H 0.9833 0.8481 0.4392 0.081 Uiso 1 1 calc GR . . . .
H01X H 0.9456 0.7885 0.4422 0.081 Uiso 1 1 calc GR . . . .
C01T C 0.5795(2) 0.88369(18) 0.3225(3) 0.0380(11) Uani 1 1 d . . . . .
H01Y H 0.6203 0.9053 0.3117 0.046 Uiso 1 1 calc R . . . .
C01U C 0.2676(3) 0.6063(2) 0.6535(3) 0.0560(14) Uani 1 1 d . . . . .
H01Z H 0.3169 0.6192 0.6906 0.084 Uiso 1 1 calc GR . . . .
H H 0.2328 0.5967 0.6895 0.084 Uiso 1 1 calc GR . . . .
HA H 0.2444 0.6358 0.6131 0.084 Uiso 1 1 calc GR . . . .
C01V C 0.7805(3) 0.5193(2) 0.0700(3) 0.0589(15) Uani 1 1 d . . . . .
H01 H 0.7440 0.4925 0.0828 0.088 Uiso 1 1 calc GR . . . .
HB H 0.8210 0.4997 0.0509 0.088 Uiso 1 1 calc GR . . . .
HC H 0.7532 0.5443 0.0241 0.088 Uiso 1 1 calc GR . . . .
C01W C 0.8636(3) 0.5143(2) 0.2209(3) 0.0519(13) Uani 1 1 d . . . . .
H0AA H 0.8862 0.5358 0.2732 0.078 Uiso 1 1 calc GR . . . .
HD H 0.9048 0.4970 0.2000 0.078 Uiso 1 1 calc GR . . . .
HE H 0.8299 0.4856 0.2343 0.078 Uiso 1 1 calc GR . . . .
C01X C 0.5101(2) 0.90852(19) 0.3217(3) 0.0438(12) Uani 1 1 d . . . . .
H1AA H 0.5033 0.9470 0.3106 0.053 Uiso 1 1 calc R . . . .
C01Y C 0.1911(3) 0.8665(2) 0.3994(4) 0.0775(19) Uani 1 1 d . . . . .
H2AA H 0.2254 0.8693 0.4579 0.116 Uiso 1 1 calc GR . . . .
HF H 0.1404 0.8818 0.3992 0.116 Uiso 1 1 calc GR . . . .
HG H 0.2131 0.8874 0.3589 0.116 Uiso 1 1 calc GR . . . .
C01Z C 0.8705(3) 0.5958(2) 0.1299(4) 0.0618(16) Uani 1 1 d . . . . .
H3AA H 0.8409 0.6214 0.0863 0.093 Uiso 1 1 calc GR . . . .
HH H 0.9101 0.5776 0.1074 0.093 Uiso 1 1 calc GR . . . .
HI H 0.8952 0.6163 0.1826 0.093 Uiso 1 1 calc GR . . . .
C020 C 0.0933(3) 0.6456(2) 0.1828(4) 0.0680(17) Uani 1 1 d . . . . .
H02A H 0.1029 0.6623 0.2404 0.102 Uiso 1 1 calc GR . . . .
H02B H 0.0377 0.6407 0.1588 0.102 Uiso 1 1 calc GR . . . .
H02C H 0.1137 0.6697 0.1447 0.102 Uiso 1 1 calc GR . . . .
C021 C 0.7921(4) 0.7421(2) 0.0739(4) 0.0735(18) Uani 1 1 d . . . . .
H02D H 0.7974 0.7817 0.0637 0.110 Uiso 1 1 calc GR . . . .
H02E H 0.7763 0.7228 0.0183 0.110 Uiso 1 1 calc GR . . . .
H02F H 0.8417 0.7274 0.1075 0.110 Uiso 1 1 calc GR . . . .
C022 C 0.9815(3) 0.5841(3) 0.4542(3) 0.0692(18) Uani 1 1 d . . . . .
H02G H 0.9516 0.5502 0.4379 0.104 Uiso 1 1 calc GR . . . .
H02H H 1.0365 0.5750 0.4735 0.104 Uiso 1 1 calc GR . . . .
H02I H 0.9727 0.6089 0.4041 0.104 Uiso 1 1 calc GR . . . .
C023 C 0.9062(3) 0.8240(3) 0.2792(3) 0.0675(17) Uani 1 1 d . . . . .
H02J H 0.9159 0.7841 0.2822 0.101 Uiso 1 1 calc GR . . . .
H02K H 0.9544 0.8437 0.2821 0.101 Uiso 1 1 calc GR . . . .
H02L H 0.8685 0.8329 0.2247 0.101 Uiso 1 1 calc GR . . . .
C024 C 0.9958(3) 0.6685(2) 0.5511(4) 0.0698(18) Uani 1 1 d . . . . .
H02M H 0.9865 0.6915 0.4990 0.105 Uiso 1 1 calc GR . . . .
H02N H 1.0514 0.6627 0.5740 0.105 Uiso 1 1 calc GR . . . .
H02O H 0.9752 0.6870 0.5949 0.105 Uiso 1 1 calc GR . . . .
C025 C 0.1326(3) 0.8041(3) 0.2790(4) 0.084(2) Uani 1 1 d . . . . .
H02P H 0.1601 0.8218 0.2405 0.126 Uiso 1 1 calc GR . . . .
H02Q H 0.0840 0.8236 0.2752 0.126 Uiso 1 1 calc GR . . . .
H02R H 0.1218 0.7655 0.2616 0.126 Uiso 1 1 calc GR . . . .
C026 C 0.8588(3) 0.9034(2) 0.3511(5) 0.078(2) Uani 1 1 d . . . . .
H02S H 0.8247 0.9130 0.2946 0.116 Uiso 1 1 calc GR . . . .
H02T H 0.9076 0.9236 0.3594 0.116 Uiso 1 1 calc GR . . . .
H02U H 0.8342 0.9136 0.3970 0.116 Uiso 1 1 calc GR . . . .
C027 C 0.1447(4) 0.7738(3) 0.4290(5) 0.102(3) Uani 1 1 d . . . . .
H02V H 0.1389 0.7353 0.4092 0.153 Uiso 1 1 calc GR . . . .
H02W H 0.0938 0.7895 0.4265 0.153 Uiso 1 1 calc GR . . . .
H02X H 0.1766 0.7751 0.4887 0.153 Uiso 1 1 calc GR . . . .
C028 C 0.3409(4) 0.7583(3) 0.6433(4) 0.097(2) Uani 1 1 d . . . . .
H02Y H 0.3304 0.7971 0.6268 0.146 Uiso 1 1 calc GR . . . .
HJ H 0.3713 0.7563 0.7037 0.146 Uiso 1 1 calc GR . . . .
HK H 0.2921 0.7386 0.6370 0.146 Uiso 1 1 calc GR . . . .
C029 C 0.6537(4) 0.7493(4) 0.0809(5) 0.122(3) Uani 1 1 d . . . . .
H02Z H 0.6187 0.7219 0.0954 0.182 Uiso 1 1 calc GR . . . .
HL H 0.6462 0.7503 0.0179 0.182 Uiso 1 1 calc GR . . . .
HM H 0.6428 0.7858 0.1014 0.182 Uiso 1 1 calc GR . . . .
C02A C 0.4672(4) 0.7397(4) 0.6038(6) 0.136(3) Uani 1 1 d . . . . .
H02 H 0.4932 0.7116 0.6453 0.204 Uiso 1 1 calc GR . . . .
HN H 0.4813 0.7766 0.6282 0.204 Uiso 1 1 calc GR . . . .
HO H 0.4830 0.7358 0.5498 0.204 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb00 O003 2.235(2) . ?
Yb00 O005 2.217(3) . ?
Yb00 O006 2.245(3) . ?
Yb00 O007 2.239(3) . ?
Yb00 O009 2.237(3) . ?
Yb00 O00C 2.255(2) . ?
Yb00 O00G 2.371(3) . ?
Yb1 O004 2.241(3) . ?
Yb1 O008 2.227(2) . ?
Yb1 O00A 2.217(3) . ?
Yb1 O00B 2.255(3) . ?
Yb1 O00D 2.206(3) . ?
Yb1 O00E 2.224(3) . ?
Yb1 O00F 2.392(3) . ?
O003 C00Y 1.273(4) . ?
O004 C00H 1.250(5) . ?
O005 C00I 1.265(4) . ?
O006 C00M 1.260(5) . ?
O007 C00V 1.271(4) . ?
O008 C00N 1.268(4) . ?
O009 C00K 1.267(5) . ?
O00A C00Z 1.276(4) . ?
O00B C00L 1.268(5) . ?
O00C C00T 1.261(4) . ?
O00D C00O 1.268(4) . ?
O00E C012 1.265(5) . ?
O00F C01M 1.199(5) . ?
O00G C01O 1.196(5) . ?
C00H C00S 1.405(5) . ?
C00H C017 1.532(5) . ?
C00I C00Q 1.400(5) . ?
C00I C01J 1.538(5) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.407(5) . ?
C00J C00V 1.387(5) . ?
C00K C013 1.508(5) . ?
C00K C015 1.393(5) . ?
C00L C00U 1.395(5) . ?
C00L C016 1.503(5) . ?
C00M C015 1.394(5) . ?
C00M C01C 1.528(5) . ?
C00N C00P 1.500(5) . ?
C00N C00S 1.398(5) . ?
C00O C00W 1.391(5) . ?
C00O C011 1.528(5) . ?
C00P C00R 1.393(5) . ?
C00P C01D 1.397(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.401(5) . ?
C00R H00R 0.9500 . ?
C00R C018 1.395(5) . ?
C00S H00S 0.9500 . ?
C00T C018 1.508(5) . ?
C00U H00U 0.9500 . ?
C00U C012 1.381(6) . ?
C00V C01H 1.540(5) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.399(5) . ?
C00X C00Z 1.497(5) . ?
C00X C019 1.390(5) . ?
C00X C01A 1.401(5) . ?
C00Y C01B 1.506(5) . ?
C010 H010 0.9500 . ?
C010 C018 1.391(5) . ?
C010 C01F 1.378(6) . ?
C011 C01L 1.523(6) . ?
C011 C01Q 1.535(6) . ?
C011 C01U 1.537(6) . ?
C012 C01K 1.545(6) . ?
C013 C014 1.398(5) . ?
C013 C01T 1.385(6) . ?
C014 H014 0.9500 . ?
C014 C016 1.397(5) . ?
C015 H015 0.9500 . ?
C016 C01I 1.396(6) . ?
C017 C01N 1.529(6) . ?
C017 C01P 1.537(6) . ?
C017 C020 1.521(6) . ?
C019 H019 0.9500 . ?
C019 C01E 1.382(6) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.386(5) . ?
C01B C01G 1.392(5) . ?
C01C C01S 1.531(6) . ?
C01C C023 1.519(6) . ?
C01C C026 1.527(7) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.372(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.381(6) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H C01V 1.518(6) . ?
C01H C01W 1.527(6) . ?
C01H C01Z 1.522(6) . ?
C01I H01I 0.9500 . ?
C01I C01X 1.379(6) . ?
C01J C01R 1.519(6) . ?
C01J C022 1.542(6) . ?
C01J C024 1.522(6) . ?
C01K C01Y 1.517(7) . ?
C01K C025 1.527(7) . ?
C01K C027 1.490(7) . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
C01L H01H 0.9800 . ?
C01M C028 1.483(8) . ?
C01M C02A 1.443(8) . ?
C01N H01J 0.9800 . ?
C01N H01K 0.9800 . ?
C01N H01L 0.9800 . ?
C01O C021 1.470(7) . ?
C01O C029 1.465(8) . ?
C01P H01M 0.9800 . ?
C01P H01N 0.9800 . ?
C01P H01O 0.9800 . ?
C01Q H01P 0.9800 . ?
C01Q H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01R H01T 0.9800 . ?
C01R H01U 0.9800 . ?
C01S H01V 0.9800 . ?
C01S H01W 0.9800 . ?
C01S H01X 0.9800 . ?
C01T H01Y 0.9500 . ?
C01T C01X 1.380(6) . ?
C01U H01Z 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V H01 0.9800 . ?
C01V HB 0.9800 . ?
C01V HC 0.9800 . ?
C01W H0AA 0.9800 . ?
C01W HD 0.9800 . ?
C01W HE 0.9800 . ?
C01X H1AA 0.9500 . ?
C01Y H2AA 0.9800 . ?
C01Y HF 0.9800 . ?
C01Y HG 0.9800 . ?
C01Z H3AA 0.9800 . ?
C01Z HH 0.9800 . ?
C01Z HI 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C025 H02Q 0.9800 . ?
C025 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C026 H02T 0.9800 . ?
C026 H02U 0.9800 . ?
C027 H02V 0.9800 . ?
C027 H02W 0.9800 . ?
C027 H02X 0.9800 . ?
C028 H02Y 0.9800 . ?
C028 HJ 0.9800 . ?
C028 HK 0.9800 . ?
C029 H02Z 0.9800 . ?
C029 HL 0.9800 . ?
C029 HM 0.9800 . ?
C02A H02 0.9800 . ?
C02A HN 0.9800 . ?
C02A HO 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
O003 Yb00 O006 117.89(10) . . ?
O003 Yb00 O007 107.86(10) . . ?
O003 Yb00 O009 84.03(10) . . ?
O003 Yb00 O00C 82.99(9) . . ?
O003 Yb00 O00G 165.22(11) . . ?
O005 Yb00 O003 74.91(9) . . ?
O005 Yb00 O006 75.12(10) . . ?
O005 Yb00 O007 77.80(10) . . ?
O005 Yb00 O009 128.24(10) . . ?
O005 Yb00 O00C 137.60(10) . . ?
O005 Yb00 O00G 119.32(12) . . ?
O006 Yb00 O00C 146.89(10) . . ?
O006 Yb00 O00G 72.32(11) . . ?
O007 Yb00 O006 116.97(10) . . ?
O007 Yb00 O00C 75.22(9) . . ?
O007 Yb00 O00G 73.64(12) . . ?
O009 Yb00 O006 74.22(9) . . ?
O009 Yb00 O007 153.89(10) . . ?
O009 Yb00 O00C 83.58(10) . . ?
O009 Yb00 O00G 89.09(12) . . ?
O00C Yb00 O00G 83.26(11) . . ?
O004 Yb1 O00B 128.48(10) . . ?
O004 Yb1 O00F 129.27(11) . . ?
O008 Yb1 O004 73.86(9) . . ?
O008 Yb1 O00B 82.33(10) . . ?
O008 Yb1 O00F 156.79(11) . . ?
O00A Yb1 O004 127.81(11) . . ?
O00A Yb1 O008 80.31(9) . . ?
O00A Yb1 O00B 90.65(9) . . ?
O00A Yb1 O00E 155.48(11) . . ?
O00A Yb1 O00F 84.59(12) . . ?
O00B Yb1 O00F 80.32(11) . . ?
O00D Yb1 O004 77.74(10) . . ?
O00D Yb1 O008 119.13(11) . . ?
O00D Yb1 O00A 76.62(9) . . ?
O00D Yb1 O00B 151.85(10) . . ?
O00D Yb1 O00E 106.97(10) . . ?
O00D Yb1 O00F 73.64(11) . . ?
O00E Yb1 O004 75.98(11) . . ?
O00E Yb1 O008 116.30(11) . . ?
O00E Yb1 O00B 74.93(10) . . ?
O00E Yb1 O00F 73.64(12) . . ?
C00Y O003 Yb00 135.4(2) . . ?
C00H O004 Yb1 137.8(2) . . ?
C00I O005 Yb00 138.0(2) . . ?
C00M O006 Yb00 135.8(2) . . ?
C00V O007 Yb00 134.1(2) . . ?
C00N O008 Yb1 137.2(2) . . ?
C00K O009 Yb00 135.6(2) . . ?
C00Z O00A Yb1 134.8(2) . . ?
C00L O00B Yb1 133.7(2) . . ?
C00T O00C Yb00 134.4(2) . . ?
C00O O00D Yb1 134.4(2) . . ?
C012 O00E Yb1 133.3(3) . . ?
C01M O00F Yb1 152.3(4) . . ?
C01O O00G Yb00 161.4(4) . . ?
O004 C00H C00S 123.3(3) . . ?
O004 C00H C017 114.9(3) . . ?
C00S C00H C017 121.8(4) . . ?
O005 C00I C00Q 123.0(3) . . ?
O005 C00I C01J 115.2(3) . . ?
C00Q C00I C01J 121.8(3) . . ?
C00T C00J H00J 118.0 . . ?
C00V C00J H00J 118.0 . . ?
C00V C00J C00T 123.9(3) . . ?
O009 C00K C013 116.3(3) . . ?
O009 C00K C015 124.3(4) . . ?
C015 C00K C013 119.4(4) . . ?
O00B C00L C00U 124.0(4) . . ?
O00B C00L C016 115.6(3) . . ?
C00U C00L C016 120.4(4) . . ?
O006 C00M C015 123.3(4) . . ?
O006 C00M C01C 114.8(3) . . ?
C015 C00M C01C 121.9(4) . . ?
O008 C00N C00P 115.1(3) . . ?
O008 C00N C00S 124.2(3) . . ?
C00S C00N C00P 120.7(3) . . ?
O00D C00O C00W 123.3(3) . . ?
O00D C00O C011 115.7(3) . . ?
C00W C00O C011 120.9(3) . . ?
C00R C00P C00N 118.7(3) . . ?
C00R C00P C01D 118.7(3) . . ?
C01D C00P C00N 122.6(3) . . ?
C00I C00Q H00Q 118.3 . . ?
C00I C00Q C00Y 123.3(4) . . ?
C00Y C00Q H00Q 118.3 . . ?
C00P C00R H00R 119.5 . . ?
C00P C00R C018 121.0(3) . . ?
C018 C00R H00R 119.5 . . ?
C00H C00S H00S 118.7 . . ?
C00N C00S C00H 122.6(4) . . ?
C00N C00S H00S 118.7 . . ?
O00C C00T C00J 124.2(3) . . ?
O00C C00T C018 116.6(3) . . ?
C00J C00T C018 119.1(3) . . ?
C00L C00U H00U 118.0 . . ?
C012 C00U C00L 123.9(4) . . ?
C012 C00U H00U 118.0 . . ?
O007 C00V C00J 124.1(3) . . ?
O007 C00V C01H 114.6(3) . . ?
C00J C00V C01H 121.3(3) . . ?
C00O C00W H00W 117.4 . . ?
C00O C00W C00Z 125.2(4) . . ?
C00Z C00W H00W 117.4 . . ?
C019 C00X C00Z 122.6(3) . . ?
C019 C00X C01A 118.7(3) . . ?
C01A C00X C00Z 118.7(3) . . ?
O003 C00Y C00Q 124.4(3) . . ?
O003 C00Y C01B 115.6(3) . . ?
C00Q C00Y C01B 120.1(3) . . ?
O00A C00Z C00W 123.2(3) . . ?
O00A C00Z C00X 116.2(3) . . ?
C00W C00Z C00X 120.6(3) . . ?
C018 C010 H010 119.6 . . ?
C01F C010 H010 119.6 . . ?
C01F C010 C018 120.7(4) . . ?
C00O C011 C01Q 109.4(3) . . ?
C00O C011 C01U 106.2(3) . . ?
C01L C011 C00O 113.6(3) . . ?
C01L C011 C01Q 109.0(4) . . ?
C01L C011 C01U 110.2(4) . . ?
C01Q C011 C01U 108.2(4) . . ?
O00E C012 C00U 123.8(4) . . ?
O00E C012 C01K 113.8(4) . . ?
C00U C012 C01K 122.4(4) . . ?
C014 C013 C00K 117.9(4) . . ?
C01T C013 C00K 123.1(4) . . ?
C01T C013 C014 118.9(4) . . ?
C013 C014 H014 119.4 . . ?
C016 C014 C013 121.3(4) . . ?
C016 C014 H014 119.4 . . ?
C00K C015 C00M 123.6(4) . . ?
C00K C015 H015 118.2 . . ?
C00M C015 H015 118.2 . . ?
C014 C016 C00L 118.8(4) . . ?
C01I C016 C00L 123.3(3) . . ?
C01I C016 C014 117.8(4) . . ?
C00H C017 C01P 107.8(3) . . ?
C01N C017 C00H 114.2(3) . . ?
C01N C017 C01P 108.9(4) . . ?
C020 C017 C00H 106.4(4) . . ?
C020 C017 C01N 108.7(4) . . ?
C020 C017 C01P 110.8(4) . . ?
C00R C018 C00T 118.6(3) . . ?
C010 C018 C00R 118.6(3) . . ?
C010 C018 C00T 122.8(3) . . ?
C00X C019 H019 119.9 . . ?
C01E C019 C00X 120.1(4) . . ?
C01E C019 H019 119.9 . . ?
C00X C01A H01A 119.3 . . ?
C01B C01A C00X 121.5(3) . . ?
C01B C01A H01A 119.3 . . ?
C01A C01B C00Y 119.4(3) . . ?
C01A C01B C01G 118.5(4) . . ?
C01G C01B C00Y 122.0(3) . . ?
C00M C01C C01S 108.4(4) . . ?
C023 C01C C00M 107.3(4) . . ?
C023 C01C C01S 108.1(4) . . ?
C023 C01C C026 110.2(4) . . ?
C026 C01C C00M 114.0(4) . . ?
C026 C01C C01S 108.7(4) . . ?
C00P C01D H01D 119.7 . . ?
C01F C01D C00P 120.6(4) . . ?
C01F C01D H01D 119.7 . . ?
C019 C01E H01E 119.7 . . ?
C01G C01E C019 120.6(4) . . ?
C01G C01E H01E 119.7 . . ?
C010 C01F H01F 119.8 . . ?
C01D C01F C010 120.4(4) . . ?
C01D C01F H01F 119.8 . . ?
C01B C01G H01G 119.7 . . ?
C01E C01G C01B 120.7(4) . . ?
C01E C01G H01G 119.7 . . ?
C01V C01H C00V 113.8(3) . . ?
C01V C01H C01W 109.8(4) . . ?
C01V C01H C01Z 109.4(4) . . ?
C01W C01H C00V 108.7(3) . . ?
C01Z C01H C00V 106.7(3) . . ?
C01Z C01H C01W 108.3(4) . . ?
C016 C01I H01I 119.3 . . ?
C01X C01I C016 121.4(4) . . ?
C01X C01I H01I 119.3 . . ?
C00I C01J C022 106.1(3) . . ?
C01R C01J C00I 114.0(4) . . ?
C01R C01J C022 108.9(4) . . ?
C01R C01J C024 108.9(4) . . ?
C024 C01J C00I 107.4(4) . . ?
C024 C01J C022 111.6(4) . . ?
C01Y C01K C012 113.4(4) . . ?
C01Y C01K C025 107.8(5) . . ?
C025 C01K C012 106.1(4) . . ?
C027 C01K C012 108.8(4) . . ?
C027 C01K C01Y 111.2(5) . . ?
C027 C01K C025 109.4(5) . . ?
C011 C01L H01B 109.5 . . ?
C011 C01L H01C 109.5 . . ?
C011 C01L H01H 109.5 . . ?
H01B C01L H01C 109.5 . . ?
H01B C01L H01H 109.5 . . ?
H01C C01L H01H 109.5 . . ?
O00F C01M C028 118.2(6) . . ?
O00F C01M C02A 121.1(6) . . ?
C02A C01M C028 120.7(6) . . ?
C017 C01N H01J 109.5 . . ?
C017 C01N H01K 109.5 . . ?
C017 C01N H01L 109.5 . . ?
H01J C01N H01K 109.5 . . ?
H01J C01N H01L 109.5 . . ?
H01K C01N H01L 109.5 . . ?
O00G C01O C021 120.3(5) . . ?
O00G C01O C029 121.4(6) . . ?
C029 C01O C021 118.3(5) . . ?
C017 C01P H01M 109.5 . . ?
C017 C01P H01N 109.5 . . ?
C017 C01P H01O 109.5 . . ?
H01M C01P H01N 109.5 . . ?
H01M C01P H01O 109.5 . . ?
H01N C01P H01O 109.5 . . ?
C011 C01Q H01P 109.5 . . ?
C011 C01Q H01Q 109.5 . . ?
C011 C01Q H01R 109.5 . . ?
H01P C01Q H01Q 109.5 . . ?
H01P C01Q H01R 109.5 . . ?
H01Q C01Q H01R 109.5 . . ?
C01J C01R H01S 109.5 . . ?
C01J C01R H01T 109.5 . . ?
C01J C01R H01U 109.5 . . ?
H01S C01R H01T 109.5 . . ?
H01S C01R H01U 109.5 . . ?
H01T C01R H01U 109.5 . . ?
C01C C01S H01V 109.5 . . ?
C01C C01S H01W 109.5 . . ?
C01C C01S H01X 109.5 . . ?
H01V C01S H01W 109.5 . . ?
H01V C01S H01X 109.5 . . ?
H01W C01S H01X 109.5 . . ?
C013 C01T H01Y 119.6 . . ?
C01X C01T C013 120.7(4) . . ?
C01X C01T H01Y 119.6 . . ?
C011 C01U H01Z 109.5 . . ?
C011 C01U H 109.5 . . ?
C011 C01U HA 109.5 . . ?
H01Z C01U H 109.5 . . ?
H01Z C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01H C01V H01 109.5 . . ?
C01H C01V HB 109.5 . . ?
C01H C01V HC 109.5 . . ?
H01 C01V HB 109.5 . . ?
H01 C01V HC 109.5 . . ?
HB C01V HC 109.5 . . ?
C01H C01W H0AA 109.5 . . ?
C01H C01W HD 109.5 . . ?
C01H C01W HE 109.5 . . ?
H0AA C01W HD 109.5 . . ?
H0AA C01W HE 109.5 . . ?
HD C01W HE 109.5 . . ?
C01I C01X C01T 119.9(4) . . ?
C01I C01X H1AA 120.1 . . ?
C01T C01X H1AA 120.1 . . ?
C01K C01Y H2AA 109.5 . . ?
C01K C01Y HF 109.5 . . ?
C01K C01Y HG 109.5 . . ?
H2AA C01Y HF 109.5 . . ?
H2AA C01Y HG 109.5 . . ?
HF C01Y HG 109.5 . . ?
C01H C01Z H3AA 109.5 . . ?
C01H C01Z HH 109.5 . . ?
C01H C01Z HI 109.5 . . ?
H3AA C01Z HH 109.5 . . ?
H3AA C01Z HI 109.5 . . ?
HH C01Z HI 109.5 . . ?
C017 C020 H02A 109.5 . . ?
C017 C020 H02B 109.5 . . ?
C017 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01O C021 H02D 109.5 . . ?
C01O C021 H02E 109.5 . . ?
C01O C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01J C022 H02G 109.5 . . ?
C01J C022 H02H 109.5 . . ?
C01J C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01C C023 H02J 109.5 . . ?
C01C C023 H02K 109.5 . . ?
C01C C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01J C024 H02M 109.5 . . ?
C01J C024 H02N 109.5 . . ?
C01J C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C01K C025 H02P 109.5 . . ?
C01K C025 H02Q 109.5 . . ?
C01K C025 H02R 109.5 . . ?
H02P C025 H02Q 109.5 . . ?
H02P C025 H02R 109.5 . . ?
H02Q C025 H02R 109.5 . . ?
C01C C026 H02S 109.5 . . ?
C01C C026 H02T 109.5 . . ?
C01C C026 H02U 109.5 . . ?
H02S C026 H02T 109.5 . . ?
H02S C026 H02U 109.5 . . ?
H02T C026 H02U 109.5 . . ?
C01K C027 H02V 109.5 . . ?
C01K C027 H02W 109.5 . . ?
C01K C027 H02X 109.5 . . ?
H02V C027 H02W 109.5 . . ?
H02V C027 H02X 109.5 . . ?
H02W C027 H02X 109.5 . . ?
C01M C028 H02Y 109.5 . . ?
C01M C028 HJ 109.5 . . ?
C01M C028 HK 109.5 . . ?
H02Y C028 HJ 109.5 . . ?
H02Y C028 HK 109.5 . . ?
HJ C028 HK 109.5 . . ?
C01O C029 H02Z 109.5 . . ?
C01O C029 HL 109.5 . . ?
C01O C029 HM 109.5 . . ?
H02Z C029 HL 109.5 . . ?
H02Z C029 HM 109.5 . . ?
HL C029 HM 109.5 . . ?
C01M C02A H02 109.5 . . ?
C01M C02A HN 109.5 . . ?
C01M C02A HO 109.5 . . ?
H02 C02A HN 109.5 . . ?
H02 C02A HO 109.5 . . ?
HN C02A HO 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
Yb00 O003 C00Y C00Q 12.1(6) . . . . ?
Yb00 O003 C00Y C01B -166.3(2) . . . . ?
Yb00 O005 C00I C00Q -6.4(6) . . . . ?
Yb00 O005 C00I C01J 173.1(3) . . . . ?
Yb00 O006 C00M C015 17.5(6) . . . . ?
Yb00 O006 C00M C01C -163.0(3) . . . . ?
Yb00 O007 C00V C00J -19.0(6) . . . . ?
Yb00 O007 C00V C01H 163.0(3) . . . . ?
Yb00 O009 C00K C013 171.8(3) . . . . ?
Yb00 O009 C00K C015 -9.7(6) . . . . ?
Yb00 O00C C00T C00J 7.4(6) . . . . ?
Yb00 O00C C00T C018 -174.6(2) . . . . ?
Yb00 O00G C01O C021 -167.6(8) . . . . ?
Yb00 O00G C01O C029 13.9(15) . . . . ?
Yb1 O004 C00H C00S 11.9(7) . . . . ?
Yb1 O004 C00H C017 -167.6(3) . . . . ?
Yb1 O008 C00N C00P 177.4(3) . . . . ?
Yb1 O008 C00N C00S -2.0(6) . . . . ?
Yb1 O00A C00Z C00W 2.6(6) . . . . ?
Yb1 O00A C00Z C00X -177.1(2) . . . . ?
Yb1 O00B C00L C00U -4.2(6) . . . . ?
Yb1 O00B C00L C016 177.1(2) . . . . ?
Yb1 O00D C00O C00W -18.3(6) . . . . ?
Yb1 O00D C00O C011 158.5(3) . . . . ?
Yb1 O00E C012 C00U 24.9(7) . . . . ?
Yb1 O00E C012 C01K -158.5(3) . . . . ?
Yb1 O00F C01M C028 170.5(5) . . . . ?
Yb1 O00F C01M C02A -8.0(11) . . . . ?
O003 C00Y C01B C01A -10.3(5) . . . . ?
O003 C00Y C01B C01G 166.5(4) . . . . ?
O004 C00H C00S C00N -2.2(7) . . . . ?
O004 C00H C017 C01N -175.3(4) . . . . ?
O004 C00H C017 C01P -54.1(5) . . . . ?
O004 C00H C017 C020 64.8(5) . . . . ?
O005 C00I C00Q C00Y 3.6(6) . . . . ?
O005 C00I C01J C01R -175.1(4) . . . . ?
O005 C00I C01J C022 -55.4(5) . . . . ?
O005 C00I C01J C024 64.1(5) . . . . ?
O006 C00M C015 C00K -0.6(7) . . . . ?
O006 C00M C01C C01S -56.6(5) . . . . ?
O006 C00M C01C C023 59.9(5) . . . . ?
O006 C00M C01C C026 -177.8(4) . . . . ?
O007 C00V C01H C01V 177.7(4) . . . . ?
O007 C00V C01H C01W 55.1(5) . . . . ?
O007 C00V C01H C01Z -61.6(5) . . . . ?
O008 C00N C00P C00R 1.0(5) . . . . ?
O008 C00N C00P C01D -177.3(4) . . . . ?
O008 C00N C00S C00H -2.3(6) . . . . ?
O009 C00K C013 C014 11.9(6) . . . . ?
O009 C00K C013 C01T -167.9(4) . . . . ?
O009 C00K C015 C00M -3.1(7) . . . . ?
O00B C00L C00U C012 -11.9(7) . . . . ?
O00B C00L C016 C014 -6.7(5) . . . . ?
O00B C00L C016 C01I 169.6(4) . . . . ?
O00C C00T C018 C00R -19.1(5) . . . . ?
O00C C00T C018 C010 161.5(4) . . . . ?
O00D C00O C00W C00Z 2.7(7) . . . . ?
O00D C00O C011 C01L 159.9(4) . . . . ?
O00D C00O C011 C01Q 37.9(5) . . . . ?
O00D C00O C011 C01U -78.7(4) . . . . ?
O00E C012 C01K C01Y 169.8(4) . . . . ?
O00E C012 C01K C025 -72.1(5) . . . . ?
O00E C012 C01K C027 45.5(6) . . . . ?
C00I C00Q C00Y O003 -6.5(6) . . . . ?
C00I C00Q C00Y C01B 171.8(4) . . . . ?
C00J C00T C018 C00R 159.0(4) . . . . ?
C00J C00T C018 C010 -20.4(6) . . . . ?
C00J C00V C01H C01V -0.4(6) . . . . ?
C00J C00V C01H C01W -123.0(4) . . . . ?
C00J C00V C01H C01Z 120.4(4) . . . . ?
C00K C013 C014 C016 179.3(4) . . . . ?
C00K C013 C01T C01X -179.9(4) . . . . ?
C00L C00U C012 O00E 1.9(7) . . . . ?
C00L C00U C012 C01K -174.4(4) . . . . ?
C00L C016 C01I C01X -177.2(4) . . . . ?
C00N C00P C00R C018 -177.8(4) . . . . ?
C00N C00P C01D C01F 177.1(4) . . . . ?
C00O C00W C00Z O00A 4.8(7) . . . . ?
C00O C00W C00Z C00X -175.5(4) . . . . ?
C00P C00N C00S C00H 178.4(4) . . . . ?
C00P C00R C018 C00T -178.4(4) . . . . ?
C00P C00R C018 C010 1.1(6) . . . . ?
C00P C01D C01F C010 0.0(7) . . . . ?
C00Q C00I C01J C01R 4.4(6) . . . . ?
C00Q C00I C01J C022 124.1(4) . . . . ?
C00Q C00I C01J C024 -116.4(5) . . . . ?
C00Q C00Y C01B C01A 171.3(4) . . . . ?
C00Q C00Y C01B C01G -11.9(6) . . . . ?
C00R C00P C01D C01F -1.2(7) . . . . ?
C00S C00H C017 C01N 5.2(6) . . . . ?
C00S C00H C017 C01P 126.4(4) . . . . ?
C00S C00H C017 C020 -114.7(5) . . . . ?
C00S C00N C00P C00R -179.7(4) . . . . ?
C00S C00N C00P C01D 2.0(6) . . . . ?
C00T C00J C00V O007 -1.4(7) . . . . ?
C00T C00J C00V C01H 176.5(4) . . . . ?
C00U C00L C016 C014 174.6(4) . . . . ?
C00U C00L C016 C01I -9.1(6) . . . . ?
C00U C012 C01K C01Y -13.6(7) . . . . ?
C00U C012 C01K C025 104.5(5) . . . . ?
C00U C012 C01K C027 -137.9(5) . . . . ?
C00V C00J C00T O00C 6.9(6) . . . . ?
C00V C00J C00T C018 -171.0(4) . . . . ?
C00W C00O C011 C01L -23.2(6) . . . . ?
C00W C00O C011 C01Q -145.2(4) . . . . ?
C00W C00O C011 C01U 98.2(5) . . . . ?
C00X C019 C01E C01G -0.9(7) . . . . ?
C00X C01A C01B C00Y 178.1(3) . . . . ?
C00X C01A C01B C01G 1.2(6) . . . . ?
C00Y C01B C01G C01E -176.7(4) . . . . ?
C00Z C00X C019 C01E 179.9(4) . . . . ?
C00Z C00X C01A C01B 179.8(3) . . . . ?
C011 C00O C00W C00Z -173.9(4) . . . . ?
C013 C00K C015 C00M 175.3(4) . . . . ?
C013 C014 C016 C00L 177.6(4) . . . . ?
C013 C014 C016 C01I 1.1(6) . . . . ?
C013 C01T C01X C01I -0.1(7) . . . . ?
C014 C013 C01T C01X 0.3(7) . . . . ?
C014 C016 C01I C01X -0.9(6) . . . . ?
C015 C00K C013 C014 -166.7(4) . . . . ?
C015 C00K C013 C01T 13.5(6) . . . . ?
C015 C00M C01C C01S 122.9(4) . . . . ?
C015 C00M C01C C023 -120.6(5) . . . . ?
C015 C00M C01C C026 1.7(6) . . . . ?
C016 C00L C00U C012 166.8(4) . . . . ?
C016 C01I C01X C01T 0.4(7) . . . . ?
C017 C00H C00S C00N 177.2(4) . . . . ?
C018 C010 C01F C01D 1.8(7) . . . . ?
C019 C00X C00Z O00A -169.8(4) . . . . ?
C019 C00X C00Z C00W 10.6(6) . . . . ?
C019 C00X C01A C01B -2.4(6) . . . . ?
C019 C01E C01G C01B -0.3(7) . . . . ?
C01A C00X C00Z O00A 8.0(5) . . . . ?
C01A C00X C00Z C00W -171.7(4) . . . . ?
C01A C00X C019 C01E 2.2(6) . . . . ?
C01A C01B C01G C01E 0.1(6) . . . . ?
C01C C00M C015 C00K 180.0(4) . . . . ?
C01D C00P C00R C018 0.6(6) . . . . ?
C01F C010 C018 C00R -2.3(7) . . . . ?
C01F C010 C018 C00T 177.1(4) . . . . ?
C01J C00I C00Q C00Y -175.9(4) . . . . ?
C01T C013 C014 C016 -0.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
