# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_b210422a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174086'
loop_
_audit_author_name
_audit_author_address
'Shi kai'
;Soochow University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H141 Cl3 N6 O6 Yb2, 6[C4H8O]'
_chemical_formula_sum            'C123 H189 Cl3 N6 O12 Yb2'
_chemical_formula_weight         2396.22
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7541(9)
_cell_length_b                   16.9877(10)
_cell_length_c                   25.1985(15)
_cell_angle_alpha                98.378(2)
_cell_angle_beta                 97.840(2)
_cell_angle_gamma                100.313(2)
_cell_volume                     6061.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    120.05
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.235
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.6816.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            125271
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      120.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18195
_reflns_number_total             27523
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         27523
_refine_ls_number_restraints     3510
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      0.988
_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)+(0.0704P)²+10.9108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3.8A
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00R(H00C,H00D), C00W(H00E,H00F), C01E(H01J,H01K), C01R(H01Q,
 H01R), C020(H02A,H02B)
3.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C2(H2), C3(H3), C00Y(H00Y), C010(H010), C012(H012),
 C014(H014), C01G(H01L), C1(H1), C01M(H01P), C01S(H01S), C01T(H01T), C01V(H01V),
  C01X(H01Y), C01Z(H01), C021(H021), C026(H026), C029(H029), C02F(H02L),
 C02O(H02)
3.c Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01C(H01D,H01E,H01F), C01D(H01G,H01H,H01I), C01H(H01M,
 H01N,H01O), C01W(H01U,H01W,H01X), C01Y(H01Z,H,HA), C023(H02C,H02D,H02E),
 C02B(H02F,H02G,H02H), C02C(H02I,H02J,H02K), C02G(H02M,H02N,H02O), C02H(H02P,
 H02Q,H02R), C02I(H02S,H02T,H02U), C02J(H02V,H02W,H02X), C02L(H02Y,HB,HC),
 C02N(H02Z,HD,HE), C02P(H4,HF,HG), C02Q(H5,HH,HI), C02R(H6,HJ,HK), C02S(H7,HL,
 HM), C02T(H8,HN,HO), C02U(H9,HP,HQ), C02V(H10,HR,HS), C02W(H11,HT,HU),
 C02X(H12,HV,HW), C02Y(H13,HX,HY), C030(H03A,H03B,H03C), C031(H03D,H03E,H03F),
 C033(H03G,H03H,H03I), C037(H03J,H03K,H03L), C038(H03M,H03N,H03O), C03A(H03P,
 H03Q,H03R), C03C(H03S,H03T,H03U), C03I(H03V,H03W,H03X), C03J(H03Y,HZ,H14),
 C03R(H03Z,H15,H16), C03X(H03,H17,H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Yb2 Yb 0.37693(2) 0.43911(2) 0.72525(2) 0.01766(8) Uani 1 1 d . U . . .
Yb1 Yb 0.32671(2) 0.21451(2) 0.75256(2) 0.01715(7) Uani 1 1 d . U . . .
Cl2 Cl 0.22166(10) 0.32855(8) 0.73479(6) 0.0191(3) Uani 1 1 d . U . . .
Cl1 Cl 0.43822(10) 0.35839(9) 0.80912(6) 0.0196(3) Uani 1 1 d . U . . .
Cl3 Cl 0.40510(10) 0.29409(9) 0.67493(6) 0.0203(3) Uani 1 1 d . U . . .
O2 O 0.2444(3) 0.1874(2) 0.81169(17) 0.0216(8) Uani 1 1 d . U . . .
O3 O 0.4480(3) 0.1689(2) 0.77419(17) 0.0225(8) Uani 1 1 d . U . . .
O4 O 0.3572(3) 0.5216(2) 0.79083(17) 0.0226(8) Uani 1 1 d . U . . .
O5 O 0.2919(3) 0.4672(2) 0.65949(17) 0.0220(8) Uani 1 1 d . U . . .
O1 O 0.2576(3) 0.1256(2) 0.68399(17) 0.0234(8) Uani 1 1 d . U . . .
O6 O 0.5102(3) 0.4882(3) 0.70932(17) 0.0232(8) Uani 1 1 d . U . . .
N2 N 0.1923(3) 0.3051(3) 0.5828(2) 0.0209(9) Uani 1 1 d . U . . .
N4 N 0.2408(3) 0.3478(3) 0.8898(2) 0.0221(10) Uani 1 1 d . U . . .
N1 N 0.1063(4) 0.2197(3) 0.6202(2) 0.0226(10) Uani 1 1 d . U . . .
N3 N 0.1819(3) 0.4353(3) 0.8497(2) 0.0219(10) Uani 1 1 d . U . . .
N5 N 0.6434(3) 0.3741(3) 0.7404(2) 0.0211(9) Uani 1 1 d . U . . .
N6 N 0.6047(3) 0.2475(3) 0.7018(2) 0.0226(10) Uani 1 1 d . U . . .
C00J C 0.2587(4) 0.4369(4) 0.5631(3) 0.0228(11) Uani 1 1 d . U . . .
C00K C 0.1922(4) 0.0649(4) 0.6526(3) 0.0214(11) Uani 1 1 d . U . . .
C00L C 0.2755(4) 0.3527(4) 0.5644(3) 0.0219(11) Uani 1 1 d . U . . .
H00A H 0.333307 0.354592 0.590083 0.026 Uiso 1 1 calc R U . . .
H00B H 0.282446 0.326624 0.527852 0.026 Uiso 1 1 calc R U . . .
C00M C 0.2486(4) 0.1868(4) 0.9573(3) 0.0226(11) Uani 1 1 d . U . . .
H00M H 0.277859 0.220807 0.990839 0.027 Uiso 1 1 calc R U . . .
C00N C 0.2595(4) 0.2139(4) 0.9083(3) 0.0221(11) Uani 1 1 d . U . . .
C00O C 0.1470(4) 0.3345(4) 0.8939(3) 0.0247(11) Uani 1 1 d . U . . .
H00O H 0.114809 0.294876 0.911361 0.030 Uiso 1 1 calc R U . . .
C00P C 0.2603(4) 0.4883(4) 0.6132(3) 0.0208(11) Uani 1 1 d . U . . .
C2 C 0.1917(4) 0.2429(4) 0.6087(2) 0.0204(10) Uani 1 1 d . U . . .
H2 H 0.243620 0.218546 0.617751 0.024 Uiso 1 1 calc R U . . .
C00R C 0.3075(4) 0.2997(4) 0.9099(3) 0.0239(11) Uani 1 1 d . U . . .
H00C H 0.337236 0.324382 0.947697 0.029 Uiso 1 1 calc R U . . .
H00D H 0.357175 0.300287 0.887123 0.029 Uiso 1 1 calc R U . . .
C00S C 0.2027(4) 0.5309(4) 0.5096(3) 0.0221(11) Uani 1 1 d . U . . .
C00T C 0.1948(4) 0.1095(4) 0.9574(3) 0.0240(12) Uani 1 1 d . U . . .
C00U C 0.1010(4) 0.0785(4) 0.6379(3) 0.0222(11) Uani 1 1 d . U . . .
C00V C 0.2179(4) 0.5574(4) 0.6096(3) 0.0210(11) Uani 1 1 d . U . . .
C00W C 0.0783(4) 0.1607(4) 0.6552(3) 0.0239(11) Uani 1 1 d . U . . .
H00E H 0.010127 0.153891 0.654951 0.029 Uiso 1 1 calc R U . . .
H00F H 0.110136 0.182771 0.693063 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2586(4) 0.4077(4) 0.8629(3) 0.0218(11) Uani 1 1 d . U . . .
H3 H 0.317958 0.428142 0.854105 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.1041(4) 0.3230(4) 0.5771(3) 0.0233(11) Uani 1 1 d . U . . .
H00Y H 0.084593 0.364606 0.559711 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.2188(4) 0.1634(4) 0.8572(3) 0.0202(10) Uani 1 1 d . U . . .
C010 C 0.1465(4) 0.0665(4) 0.9080(3) 0.0241(11) Uani 1 1 d . U . . .
H010 H 0.105553 0.016519 0.907989 0.029 Uiso 1 1 calc R U . . .
C011 C 0.1535(4) 0.0915(4) 0.8577(2) 0.0200(11) Uani 1 1 d . U . . .
C012 C 0.0291(4) 0.0173(4) 0.6115(3) 0.0232(11) Uani 1 1 d . U . . .
H012 H -0.031118 0.029213 0.602957 0.028 Uiso 1 1 calc R U . . .
C013 C 0.5122(4) 0.1216(4) 0.7761(3) 0.0219(11) Uani 1 1 d . U . . .
C014 C 0.2328(4) 0.4582(4) 0.5131(3) 0.0240(11) Uani 1 1 d . U . . .
H014 H 0.235555 0.422805 0.480746 0.029 Uiso 1 1 calc R U . . .
C015 C 0.3979(5) 0.6540(4) 0.8498(3) 0.0260(12) Uani 1 1 d . U . . .
C017 C 0.5201(5) 0.5038(5) 0.5910(3) 0.0351(16) Uani 1 1 d . U . . .
H01A H 0.574144 0.481472 0.582241 0.053 Uiso 1 1 calc R U . . .
H01B H 0.480390 0.507197 0.557205 0.053 Uiso 1 1 calc R U . . .
H01C H 0.484179 0.468359 0.611438 0.053 Uiso 1 1 calc R U . . .
C018 C 0.2079(4) -0.0136(4) 0.6347(3) 0.0224(12) Uani 1 1 d . U . . .
C019 C 0.3337(4) 0.5816(4) 0.8234(3) 0.0239(11) Uani 1 1 d . U . . .
C01B C 0.2419(4) 0.5740(4) 0.8340(3) 0.0228(11) Uani 1 1 d . U . . .
C01C C 0.4965(5) 0.1751(4) 0.8964(3) 0.0302(15) Uani 1 1 d . U . . .
H01D H 0.563371 0.199603 0.904688 0.045 Uiso 1 1 calc R U . . .
H01E H 0.470210 0.178358 0.930137 0.045 Uiso 1 1 calc R U . . .
H01F H 0.464632 0.204507 0.871466 0.045 Uiso 1 1 calc R U . . .
C01D C 0.1488(5) 0.0013(4) 0.7687(3) 0.0289(14) Uani 1 1 d . U . . .
H01G H 0.106804 -0.030990 0.736308 0.043 Uiso 1 1 calc R U . . .
H01H H 0.181370 -0.034451 0.787933 0.043 Uiso 1 1 calc R U . . .
H01I H 0.194671 0.042412 0.757734 0.043 Uiso 1 1 calc R U . . .
C01E C 0.1718(4) 0.4954(4) 0.8136(3) 0.0245(11) Uani 1 1 d . U . . .
H01J H 0.107836 0.506458 0.811191 0.029 Uiso 1 1 calc R U . . .
H01K H 0.180284 0.472504 0.776596 0.029 Uiso 1 1 calc R U . . .
C01F C 0.6206(4) 0.5870(4) 0.6775(3) 0.0230(11) Uani 1 1 d . U . . .
C01G C 0.1946(4) 0.5766(4) 0.5579(3) 0.0254(12) Uani 1 1 d . U . . .
H01L H 0.171519 0.625066 0.556005 0.030 Uiso 1 1 calc R U . . .
C01H C 0.1292(5) -0.0066(4) 1.0027(3) 0.0352(16) Uani 1 1 d . U . . .
H01M H 0.154040 -0.045878 0.979224 0.053 Uiso 1 1 calc R U . . .
H01N H 0.066240 -0.004081 0.985613 0.053 Uiso 1 1 calc R U . . .
H01O H 0.126659 -0.023469 1.038072 0.053 Uiso 1 1 calc R U . . .
C01I C 0.5038(5) 0.6657(4) 0.8464(3) 0.0308(14) Uani 1 1 d . U . . .
C01J C 0.1926(5) 0.0771(4) 1.0105(3) 0.0259(13) Uani 1 1 d . U . . .
C1 C 0.6055(4) 0.2990(4) 0.7469(3) 0.0218(11) Uani 1 1 d . U . . .
H1 H 0.582914 0.284960 0.778527 0.026 Uiso 1 1 calc R U . . .
C01L C 0.5308(4) 0.0783(4) 0.8187(3) 0.0200(11) Uani 1 1 d . U . . .
C01M C 0.7100(4) 0.6364(4) 0.6897(3) 0.0245(11) Uani 1 1 d . U . . .
H01P H 0.725987 0.674262 0.666503 0.029 Uiso 1 1 calc R U . . .
C01N C 0.6679(4) 0.5223(4) 0.7532(3) 0.0235(11) Uani 1 1 d . U . . .
C01O C 0.5540(5) 0.5893(4) 0.6256(3) 0.0277(13) Uani 1 1 d . U . . .
C01P C 0.0409(4) -0.0624(4) 0.5966(3) 0.0226(12) Uani 1 1 d . U . . .
C01Q C 0.0925(5) 0.0428(4) 0.8060(3) 0.0270(13) Uani 1 1 d . U . . .
C01R C 0.5521(4) 0.1638(4) 0.6879(3) 0.0232(11) Uani 1 1 d . U . . .
H01Q H 0.571973 0.136410 0.655332 0.028 Uiso 1 1 calc R U . . .
H01R H 0.484933 0.164559 0.678297 0.028 Uiso 1 1 calc R U . . .
C01S C 0.1313(4) -0.0746(4) 0.6078(3) 0.0247(12) Uani 1 1 d . U . . .
H01S H 0.142315 -0.127397 0.596575 0.030 Uiso 1 1 calc R U . . .
C01T C 0.0509(4) 0.2703(4) 0.6011(3) 0.0252(12) Uani 1 1 d . U . . .
H01T H -0.012840 0.268247 0.604178 0.030 Uiso 1 1 calc R U . . .
C01U C 0.1763(5) 0.5584(4) 0.4555(3) 0.0262(13) Uani 1 1 d . U . . .
C01V C 0.1096(4) 0.3891(4) 0.8681(3) 0.0265(12) Uani 1 1 d . U . . .
H01V H 0.046174 0.394468 0.863536 0.032 Uiso 1 1 calc R U . . .
C01W C 0.4698(4) 0.6235(4) 0.6397(3) 0.0284(14) Uani 1 1 d . U . . .
H01U H 0.434672 0.587794 0.660432 0.043 Uiso 1 1 calc R U . . .
H01W H 0.429332 0.626611 0.606191 0.043 Uiso 1 1 calc R U . . .
H01X H 0.491160 0.677919 0.661714 0.043 Uiso 1 1 calc R U . . .
C01X C 0.2118(5) 0.6386(4) 0.8633(3) 0.0267(12) Uani 1 1 d . U . . .
H01Y H 0.148502 0.631554 0.868589 0.032 Uiso 1 1 calc R U . . .
C01Y C 0.1290(4) 0.5445(4) 0.6856(3) 0.0290(14) Uani 1 1 d . U . . .
H01Z H 0.116010 0.572369 0.719793 0.044 Uiso 1 1 calc R U . . .
H H 0.160455 0.500121 0.692951 0.044 Uiso 1 1 calc R U . . .
HA H 0.070158 0.522399 0.660477 0.044 Uiso 1 1 calc R U . . .
C01Z C 0.6438(4) 0.2906(4) 0.6661(3) 0.0260(12) Uani 1 1 d . U . . .
H01 H 0.652611 0.268815 0.630665 0.031 Uiso 1 1 calc R U . . .
C020 C 0.6543(4) 0.4493(4) 0.7814(3) 0.0231(11) Uani 1 1 d . U . . .
H02A H 0.708918 0.453424 0.809938 0.028 Uiso 1 1 calc R U . . .
H02B H 0.597962 0.447397 0.798834 0.028 Uiso 1 1 calc R U . . .
C021 C 0.6673(4) 0.3688(4) 0.6894(3) 0.0247(11) Uani 1 1 d . U . . .
H021 H 0.695370 0.412589 0.673655 0.030 Uiso 1 1 calc R U . . .
C022 C 0.4831(4) 0.0859(4) 0.8697(3) 0.0249(13) Uani 1 1 d . U . . .
C023 C 0.0382(4) 0.0989(4) 0.7775(3) 0.0293(14) Uani 1 1 d . U . . .
H02C H 0.082045 0.147352 0.773268 0.044 Uiso 1 1 calc R U . . .
H02D H -0.007298 0.115243 0.799580 0.044 Uiso 1 1 calc R U . . .
H02E H 0.005481 0.069841 0.741639 0.044 Uiso 1 1 calc R U . . .
C024 C 0.2710(5) 0.7109(4) 0.8843(3) 0.0269(12) Uani 1 1 d . U . . .
C025 C 0.5968(4) 0.5316(4) 0.7123(3) 0.0206(11) Uani 1 1 d . U . . .
C026 C 0.7556(4) 0.5725(4) 0.7635(3) 0.0253(11) Uani 1 1 d . U . . .
H026 H 0.801934 0.564959 0.791331 0.030 Uiso 1 1 calc R U . . .
C027 C 0.5642(4) 0.1147(4) 0.7331(3) 0.0217(11) Uani 1 1 d . U . . .
C028 C 0.7766(4) 0.6337(4) 0.7333(3) 0.0245(12) Uani 1 1 d . U . . .
C029 C 0.3641(5) 0.7153(4) 0.8781(3) 0.0284(12) Uani 1 1 d . U . . .
H029 H 0.407474 0.763930 0.894524 0.034 Uiso 1 1 calc R U . . .
C02A C -0.0429(5) -0.1298(4) 0.5683(3) 0.0261(13) Uani 1 1 d . U . . .
C02B C -0.0756(5) -0.1144(4) 0.5114(3) 0.0349(16) Uani 1 1 d . U . . .
H02F H -0.080864 -0.057438 0.513276 0.052 Uiso 1 1 calc R U . . .
H02G H -0.136641 -0.149662 0.496454 0.052 Uiso 1 1 calc R U . . .
H02H H -0.030269 -0.126339 0.487901 0.052 Uiso 1 1 calc R U . . .
C02C C 0.3724(5) 0.0242(4) 0.6169(3) 0.0320(15) Uani 1 1 d . U . . .
H02I H 0.435503 0.013032 0.622796 0.048 Uiso 1 1 calc R U . . .
H02J H 0.373987 0.080633 0.633148 0.048 Uiso 1 1 calc R U . . .
H02K H 0.349022 0.015871 0.577762 0.048 Uiso 1 1 calc R U . . .
C02D C 0.6337(4) 0.0105(4) 0.7669(3) 0.0249(12) Uani 1 1 d . U . . .
C02E C 0.1924(4) 0.6051(4) 0.6600(3) 0.0235(12) Uani 1 1 d . U . . .
C02F C 0.6221(4) 0.0599(4) 0.7288(3) 0.0240(11) Uani 1 1 d . U . . .
H02L H 0.654849 0.055929 0.698847 0.029 Uiso 1 1 calc R U . . .
C02G C 0.6006(5) 0.6419(5) 0.5879(3) 0.0348(16) Uani 1 1 d . U . . .
H02M H 0.621077 0.698209 0.606999 0.052 Uiso 1 1 calc R U . . .
H02N H 0.555730 0.639845 0.555055 0.052 Uiso 1 1 calc R U . . .
H02O H 0.654823 0.621011 0.577817 0.052 Uiso 1 1 calc R U . . .
C02H C 0.1349(5) 0.6693(4) 0.6458(3) 0.0303(15) Uani 1 1 d . U . . .
H02P H 0.077259 0.642326 0.620859 0.046 Uiso 1 1 calc R U . . .
H02Q H 0.171818 0.708894 0.628447 0.046 Uiso 1 1 calc R U . . .
H02R H 0.119393 0.697257 0.679191 0.046 Uiso 1 1 calc R U . . .
C02I C 0.3763(4) 0.0479(4) 0.8528(3) 0.0270(13) Uani 1 1 d . U . . .
H02S H 0.346055 0.051144 0.885088 0.041 Uiso 1 1 calc R U . . .
H02T H 0.368141 -0.009190 0.835750 0.041 Uiso 1 1 calc R U . . .
H02U H 0.347841 0.077802 0.826827 0.041 Uiso 1 1 calc R U . . .
C02J C 0.5431(5) 0.5946(4) 0.8646(3) 0.0354(16) Uani 1 1 d . U . . .
H02V H 0.509583 0.543755 0.841105 0.053 Uiso 1 1 calc R U . . .
H02W H 0.535018 0.592183 0.902353 0.053 Uiso 1 1 calc R U . . .
H02X H 0.609660 0.602493 0.862078 0.053 Uiso 1 1 calc R U . . .
C02K C 0.2391(5) 0.7852(4) 0.9130(3) 0.0336(15) Uani 1 1 d . U . . .
C02L C 0.2775(5) 0.6495(4) 0.7017(3) 0.0316(15) Uani 1 1 d . U . . .
H02Y H 0.257057 0.677969 0.733161 0.047 Uiso 1 1 calc R U . . .
HB H 0.316533 0.688925 0.685209 0.047 Uiso 1 1 calc R U . . .
HC H 0.313600 0.610164 0.713394 0.047 Uiso 1 1 calc R U . . .
C02M C 0.3065(5) -0.0342(4) 0.6439(3) 0.0259(13) Uani 1 1 d . U . . .
C02N C 0.0178(5) -0.0267(4) 0.8172(3) 0.0318(16) Uani 1 1 d . U . . .
H02Z H -0.017524 -0.058230 0.782556 0.048 Uiso 1 1 calc R U . . .
HD H -0.024836 -0.003506 0.838538 0.048 Uiso 1 1 calc R U . . .
HE H 0.048692 -0.062249 0.837542 0.048 Uiso 1 1 calc R U . . .
C02O C 0.5887(4) 0.0229(4) 0.8118(3) 0.0257(12) Uani 1 1 d . U . . .
H02 H 0.598515 -0.008565 0.839467 0.031 Uiso 1 1 calc R U . . .
C02P C 0.5221(5) 0.0419(4) 0.9130(3) 0.0329(16) Uani 1 1 d . U . . .
H4 H 0.589131 0.064050 0.924371 0.049 Uiso 1 1 calc R U . . .
HF H 0.512264 -0.016193 0.898112 0.049 Uiso 1 1 calc R U . . .
HG H 0.490062 0.049268 0.944400 0.049 Uiso 1 1 calc R U . . .
C02Q C 0.2922(5) 0.0698(4) 1.0339(3) 0.0368(16) Uani 1 1 d . U . . .
H5 H 0.291572 0.049368 1.068247 0.055 Uiso 1 1 calc R U . . .
HH H 0.333771 0.123375 1.040309 0.055 Uiso 1 1 calc R U . . .
HI H 0.314565 0.032129 1.007883 0.055 Uiso 1 1 calc R U . . .
C02R C 0.3083(5) -0.1214(4) 0.6162(3) 0.0364(17) Uani 1 1 d . U . . .
H6 H 0.279058 -0.130032 0.577950 0.055 Uiso 1 1 calc R U . . .
HJ H 0.273707 -0.160869 0.634715 0.055 Uiso 1 1 calc R U . . .
HK H 0.373095 -0.128353 0.618515 0.055 Uiso 1 1 calc R U . . .
C02S C 0.1570(6) 0.1360(4) 1.0505(3) 0.0379(17) Uani 1 1 d . U . . .
H7 H 0.094365 0.141505 1.034802 0.057 Uiso 1 1 calc R U . . .
HL H 0.199406 0.189182 1.057692 0.057 Uiso 1 1 calc R U . . .
HM H 0.154241 0.115063 1.084606 0.057 Uiso 1 1 calc R U . . .
C02T C 0.5185(5) 0.6742(4) 0.7890(3) 0.0341(15) Uani 1 1 d . U . . .
H8 H 0.585252 0.681531 0.787012 0.051 Uiso 1 1 calc R U . . .
HN H 0.495048 0.721439 0.779028 0.051 Uiso 1 1 calc R U . . .
HO H 0.484508 0.625078 0.763723 0.051 Uiso 1 1 calc R U . . .
C02U C 0.8862(5) 0.7516(5) 0.7097(3) 0.0428(19) Uani 1 1 d . U . . .
H9 H 0.947973 0.787343 0.721019 0.064 Uiso 1 1 calc R U . . .
HP H 0.837900 0.784330 0.709689 0.064 Uiso 1 1 calc R U . . .
HQ H 0.882262 0.721237 0.672961 0.064 Uiso 1 1 calc R U . . .
C02V C -0.0196(5) -0.2142(4) 0.5649(3) 0.0364(17) Uani 1 1 d . U . . .
H10 H 0.024263 -0.220160 0.539382 0.055 Uiso 1 1 calc R U . . .
HR H -0.077013 -0.255491 0.552095 0.055 Uiso 1 1 calc R U . . .
HS H 0.008818 -0.221046 0.600950 0.055 Uiso 1 1 calc R U . . .
C02W C 0.5608(5) 0.7424(5) 0.8842(3) 0.0418(18) Uani 1 1 d . U . . .
H11 H 0.546125 0.742505 0.920990 0.063 Uiso 1 1 calc R U . . .
HT H 0.545180 0.790506 0.870848 0.063 Uiso 1 1 calc R U . . .
HU H 0.627582 0.743347 0.885018 0.063 Uiso 1 1 calc R U . . .
C02X C 0.0782(5) 0.5788(5) 0.4514(3) 0.0385(17) Uani 1 1 d . U . . .
H12 H 0.077249 0.621302 0.482073 0.058 Uiso 1 1 calc R U . . .
HV H 0.032097 0.530034 0.452498 0.058 Uiso 1 1 calc R U . . .
HW H 0.062892 0.598196 0.417186 0.058 Uiso 1 1 calc R U . . .
C02Y C 0.3428(5) -0.0271(4) 0.7041(3) 0.0298(14) Uani 1 1 d . U . . .
H13 H 0.407817 -0.034034 0.709055 0.045 Uiso 1 1 calc R U . . .
HX H 0.304511 -0.069275 0.718836 0.045 Uiso 1 1 calc R U . . .
HY H 0.339664 0.026570 0.723288 0.045 Uiso 1 1 calc R U . . .
C02Z C 0.8715(4) 0.6916(4) 0.7495(3) 0.0263(13) Uani 1 1 d . U . . .
C030 C 0.2471(5) 0.6345(5) 0.4519(3) 0.0411(18) Uani 1 1 d . U . . .
H03A H 0.234945 0.648296 0.415536 0.062 Uiso 1 1 calc R U . . .
H03B H 0.310460 0.623951 0.458704 0.062 Uiso 1 1 calc R U . . .
H03C H 0.241210 0.679854 0.479204 0.062 Uiso 1 1 calc R U . . .
C031 C 0.1751(6) 0.4946(5) 0.4060(3) 0.0403(17) Uani 1 1 d . U . . .
H03D H 0.129145 0.445507 0.406652 0.060 Uiso 1 1 calc R U . . .
H03E H 0.237155 0.481403 0.406806 0.060 Uiso 1 1 calc R U . . .
H03F H 0.158119 0.516012 0.372758 0.060 Uiso 1 1 calc R U . . .
C033 C -0.1233(5) -0.1275(4) 0.6017(3) 0.0359(16) Uani 1 1 d . U . . .
H03G H -0.100883 -0.131761 0.639380 0.054 Uiso 1 1 calc R U . . .
H03H H -0.175259 -0.173025 0.585836 0.054 Uiso 1 1 calc R U . . .
H03I H -0.144622 -0.076162 0.600941 0.054 Uiso 1 1 calc R U . . .
C035 C 0.6894(5) -0.0570(4) 0.7581(3) 0.0328(14) Uani 1 1 d . U . . .
C037 C 0.1359(6) 0.7645(5) 0.9193(4) 0.056(2) Uani 1 1 d . U . . .
H03J H 0.096373 0.754835 0.883484 0.084 Uiso 1 1 calc R U . . .
H03K H 0.120637 0.810016 0.942718 0.084 Uiso 1 1 calc R U . . .
H03L H 0.124704 0.715623 0.935793 0.084 Uiso 1 1 calc R U . . .
C038 C 0.9509(5) 0.6457(4) 0.7501(3) 0.0352(16) Uani 1 1 d . U . . .
H03M H 0.947120 0.613608 0.713944 0.053 Uiso 1 1 calc R U . . .
H03N H 0.946131 0.609403 0.776901 0.053 Uiso 1 1 calc R U . . .
H03O H 1.010826 0.684495 0.759785 0.053 Uiso 1 1 calc R U . . .
C03A C 0.2941(7) 0.8120(6) 0.9701(4) 0.065(2) Uani 1 1 d . U . . .
H03P H 0.297829 0.764208 0.987307 0.097 Uiso 1 1 calc R U . . .
H03Q H 0.262828 0.848446 0.991476 0.097 Uiso 1 1 calc R U . . .
H03R H 0.357336 0.840548 0.968527 0.097 Uiso 1 1 calc R U . . .
C03C C 0.8783(5) 0.7404(5) 0.8065(3) 0.0431(18) Uani 1 1 d . U . . .
H03S H 0.937505 0.780144 0.815824 0.065 Uiso 1 1 calc R U . . .
H03T H 0.875579 0.703536 0.832975 0.065 Uiso 1 1 calc R U . . .
H03U H 0.826148 0.768906 0.807110 0.065 Uiso 1 1 calc R U . . .
C03I C 0.2496(7) 0.8516(5) 0.8805(4) 0.058(2) Uani 1 1 d . U . . .
H03V H 0.316089 0.873416 0.881600 0.087 Uiso 1 1 calc R U . . .
H03W H 0.219894 0.894980 0.895721 0.087 Uiso 1 1 calc R U . . .
H03X H 0.219590 0.830306 0.842698 0.087 Uiso 1 1 calc R U . . .
C03J C 0.7730(6) -0.0302(5) 0.7335(4) 0.057(2) Uani 1 1 d . U . . .
H03Y H 0.808775 0.021768 0.754612 0.085 Uiso 1 1 calc R U . . .
HZ H 0.753194 -0.023505 0.695952 0.085 Uiso 1 1 calc R U . . .
H14 H 0.812102 -0.071078 0.733654 0.085 Uiso 1 1 calc R U . . .
C03R C 0.7204(8) -0.0877(6) 0.8096(4) 0.071(3) Uani 1 1 d . U . . .
H03Z H 0.753109 -0.132155 0.800888 0.107 Uiso 1 1 calc R U . . .
H15 H 0.665718 -0.107555 0.825601 0.107 Uiso 1 1 calc R U . . .
H16 H 0.762677 -0.043416 0.835528 0.107 Uiso 1 1 calc R U . . .
C03X C 0.6234(7) -0.1301(6) 0.7208(4) 0.068(2) Uani 1 1 d . U . . .
H03 H 0.606721 -0.116223 0.684845 0.102 Uiso 1 1 calc R U . . .
H17 H 0.566715 -0.144480 0.736470 0.102 Uiso 1 1 calc R U . . .
H18 H 0.654735 -0.176411 0.717301 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb2 Cl2 2.7521(14) . ?
Yb2 Cl1 2.8163(14) . ?
Yb2 Cl3 2.7295(15) . ?
Yb2 O4 2.093(4) . ?
Yb2 O5 2.103(4) . ?
Yb2 O6 2.109(4) . ?
Yb1 Cl2 2.7376(14) . ?
Yb1 Cl1 2.7600(15) . ?
Yb1 Cl3 2.7964(15) . ?
Yb1 O2 2.097(4) . ?
Yb1 O3 2.110(4) . ?
Yb1 O1 2.125(4) . ?
O2 C00Z 1.351(7) . ?
O3 C013 1.347(7) . ?
O4 C019 1.340(8) . ?
O5 C00P 1.320(7) . ?
O1 C00K 1.348(7) . ?
O6 C025 1.342(7) . ?
N2 C00L 1.510(8) . ?
N2 C2 1.321(8) . ?
N2 C00Y 1.383(7) . ?
N4 C00O 1.382(8) . ?
N4 C00R 1.471(8) . ?
N4 C3 1.311(8) . ?
N1 C2 1.334(8) . ?
N1 C00W 1.471(8) . ?
N1 C01T 1.379(7) . ?
N3 C3 1.320(8) . ?
N3 C01E 1.476(8) . ?
N3 C01V 1.382(8) . ?
N5 C1 1.341(8) . ?
N5 C020 1.491(8) . ?
N5 C021 1.372(8) . ?
N6 C1 1.326(8) . ?
N6 C01R 1.459(8) . ?
N6 C01Z 1.365(8) . ?
C00J C00L 1.500(8) . ?
C00J C00P 1.421(9) . ?
C00J C014 1.382(8) . ?
C00K C00U 1.415(8) . ?
C00K C018 1.414(8) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.398(8) . ?
C00M C00T 1.408(9) . ?
C00N C00R 1.494(9) . ?
C00N C00Z 1.427(9) . ?
C00O H00O 0.9500 . ?
C00O C01V 1.359(9) . ?
C00P C00V 1.434(8) . ?
C2 H2 0.9500 . ?
C00R H00C 0.9900 . ?
C00R H00D 0.9900 . ?
C00S C014 1.397(8) . ?
C00S C01G 1.376(9) . ?
C00S C01U 1.528(8) . ?
C00T C010 1.377(9) . ?
C00T C01J 1.522(9) . ?
C00U C00W 1.512(9) . ?
C00U C012 1.363(9) . ?
C00V C01G 1.402(9) . ?
C00V C02E 1.534(9) . ?
C00W H00E 0.9900 . ?
C00W H00F 0.9900 . ?
C3 H3 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01T 1.348(9) . ?
C00Z C011 1.417(8) . ?
C010 H010 0.9500 . ?
C010 C011 1.405(8) . ?
C011 C01Q 1.514(9) . ?
C012 H012 0.9500 . ?
C012 C01P 1.400(9) . ?
C013 C01L 1.411(8) . ?
C013 C027 1.414(9) . ?
C014 H014 0.9500 . ?
C015 C019 1.422(9) . ?
C015 C01I 1.556(9) . ?
C015 C029 1.381(9) . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C017 C01O 1.541(10) . ?
C018 C01S 1.405(8) . ?
C018 C02M 1.552(9) . ?
C019 C01B 1.403(9) . ?
C01B C01E 1.509(8) . ?
C01B C01X 1.405(9) . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01C H01F 0.9800 . ?
C01C C022 1.532(9) . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01D C01Q 1.518(9) . ?
C01E H01J 0.9900 . ?
C01E H01K 0.9900 . ?
C01F C01M 1.398(9) . ?
C01F C01O 1.535(9) . ?
C01F C025 1.410(8) . ?
C01G H01L 0.9500 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H C01J 1.524(9) . ?
C01I C02J 1.531(10) . ?
C01I C02T 1.515(10) . ?
C01I C02W 1.529(9) . ?
C01J C02Q 1.539(9) . ?
C01J C02S 1.527(9) . ?
C1 H1 0.9500 . ?
C01L C022 1.548(9) . ?
C01L C02O 1.388(8) . ?
C01M H01P 0.9500 . ?
C01M C028 1.384(9) . ?
C01N C020 1.512(8) . ?
C01N C025 1.414(9) . ?
C01N C026 1.386(9) . ?
C01O C01W 1.525(9) . ?
C01O C02G 1.541(9) . ?
C01P C01S 1.383(9) . ?
C01P C02A 1.536(9) . ?
C01Q C023 1.543(9) . ?
C01Q C02N 1.549(9) . ?
C01R H01Q 0.9900 . ?
C01R H01R 0.9900 . ?
C01R C027 1.517(8) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U C02X 1.541(9) . ?
C01U C030 1.532(9) . ?
C01U C031 1.524(10) . ?
C01V H01V 0.9500 . ?
C01W H01U 0.9800 . ?
C01W H01W 0.9800 . ?
C01W H01X 0.9800 . ?
C01X H01Y 0.9500 . ?
C01X C024 1.362(9) . ?
C01Y H01Z 0.9800 . ?
C01Y H 0.9800 . ?
C01Y HA 0.9800 . ?
C01Y C02E 1.538(9) . ?
C01Z H01 0.9500 . ?
C01Z C021 1.334(9) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H021 0.9500 . ?
C022 C02I 1.567(9) . ?
C022 C02P 1.516(9) . ?
C023 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C024 C029 1.394(9) . ?
C024 C02K 1.540(9) . ?
C026 H026 0.9500 . ?
C026 C028 1.391(9) . ?
C027 C02F 1.376(8) . ?
C028 C02Z 1.525(9) . ?
C029 H029 0.9500 . ?
C02A C02B 1.524(9) . ?
C02A C02V 1.526(9) . ?
C02A C033 1.547(9) . ?
C02B H02F 0.9800 . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02C H02I 0.9800 . ?
C02C H02J 0.9800 . ?
C02C H02K 0.9800 . ?
C02C C02M 1.558(9) . ?
C02D C02F 1.376(9) . ?
C02D C02O 1.397(9) . ?
C02D C035 1.533(9) . ?
C02E C02H 1.547(8) . ?
C02E C02L 1.522(9) . ?
C02F H02L 0.9500 . ?
C02G H02M 0.9800 . ?
C02G H02N 0.9800 . ?
C02G H02O 0.9800 . ?
C02H H02P 0.9800 . ?
C02H H02Q 0.9800 . ?
C02H H02R 0.9800 . ?
C02I H02S 0.9800 . ?
C02I H02T 0.9800 . ?
C02I H02U 0.9800 . ?
C02J H02V 0.9800 . ?
C02J H02W 0.9800 . ?
C02J H02X 0.9800 . ?
C02K C037 1.537(11) . ?
C02K C03A 1.516(11) . ?
C02K C03I 1.486(11) . ?
C02L H02Y 0.9800 . ?
C02L HB 0.9800 . ?
C02L HC 0.9800 . ?
C02M C02R 1.548(9) . ?
C02M C02Y 1.518(9) . ?
C02N H02Z 0.9800 . ?
C02N HD 0.9800 . ?
C02N HE 0.9800 . ?
C02O H02 0.9500 . ?
C02P H4 0.9800 . ?
C02P HF 0.9800 . ?
C02P HG 0.9800 . ?
C02Q H5 0.9800 . ?
C02Q HH 0.9800 . ?
C02Q HI 0.9800 . ?
C02R H6 0.9800 . ?
C02R HJ 0.9800 . ?
C02R HK 0.9800 . ?
C02S H7 0.9800 . ?
C02S HL 0.9800 . ?
C02S HM 0.9800 . ?
C02T H8 0.9800 . ?
C02T HN 0.9800 . ?
C02T HO 0.9800 . ?
C02U H9 0.9800 . ?
C02U HP 0.9800 . ?
C02U HQ 0.9800 . ?
C02U C02Z 1.541(9) . ?
C02V H10 0.9800 . ?
C02V HR 0.9800 . ?
C02V HS 0.9800 . ?
C02W H11 0.9800 . ?
C02W HT 0.9800 . ?
C02W HU 0.9800 . ?
C02X H12 0.9800 . ?
C02X HV 0.9800 . ?
C02X HW 0.9800 . ?
C02Y H13 0.9800 . ?
C02Y HX 0.9800 . ?
C02Y HY 0.9800 . ?
C02Z C038 1.519(9) . ?
C02Z C03C 1.530(10) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C033 H03G 0.9800 . ?
C033 H03H 0.9800 . ?
C033 H03I 0.9800 . ?
C035 C03J 1.484(11) . ?
C035 C03R 1.512(11) . ?
C035 C03X 1.533(11) . ?
C037 H03J 0.9800 . ?
C037 H03K 0.9800 . ?
C037 H03L 0.9800 . ?
C038 H03M 0.9800 . ?
C038 H03N 0.9800 . ?
C038 H03O 0.9800 . ?
C03A H03P 0.9800 . ?
C03A H03Q 0.9800 . ?
C03A H03R 0.9800 . ?
C03C H03S 0.9800 . ?
C03C H03T 0.9800 . ?
C03C H03U 0.9800 . ?
C03I H03V 0.9800 . ?
C03I H03W 0.9800 . ?
C03I H03X 0.9800 . ?
C03J H03Y 0.9800 . ?
C03J HZ 0.9800 . ?
C03J H14 0.9800 . ?
C03R H03Z 0.9800 . ?
C03R H15 0.9800 . ?
C03R H16 0.9800 . ?
C03X H03 0.9800 . ?
C03X H17 0.9800 . ?
C03X H18 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
Cl2 Yb2 Cl1 74.97(4) . . ?
Cl3 Yb2 Cl2 75.91(4) . . ?
Cl3 Yb2 Cl1 74.02(4) . . ?
O4 Yb2 Cl2 91.61(12) . . ?
O4 Yb2 Cl1 82.30(12) . . ?
O4 Yb2 Cl3 155.35(12) . . ?
O4 Yb2 O5 102.14(16) . . ?
O4 Yb2 O6 104.35(17) . . ?
O5 Yb2 Cl2 85.96(12) . . ?
O5 Yb2 Cl1 160.59(12) . . ?
O5 Yb2 Cl3 98.14(12) . . ?
O5 Yb2 O6 100.12(16) . . ?
O6 Yb2 Cl2 161.14(12) . . ?
O6 Yb2 Cl1 96.97(12) . . ?
O6 Yb2 Cl3 85.52(12) . . ?
Cl2 Yb1 Cl1 76.11(4) . . ?
Cl2 Yb1 Cl3 75.06(4) . . ?
Cl1 Yb1 Cl3 73.87(4) . . ?
O2 Yb1 Cl2 85.94(12) . . ?
O2 Yb1 Cl1 98.60(12) . . ?
O2 Yb1 Cl3 160.70(12) . . ?
O2 Yb1 O3 104.30(16) . . ?
O2 Yb1 O1 101.90(16) . . ?
O3 Yb1 Cl2 157.42(12) . . ?
O3 Yb1 Cl1 82.41(12) . . ?
O3 Yb1 Cl3 92.46(12) . . ?
O3 Yb1 O1 100.68(16) . . ?
O1 Yb1 Cl2 96.68(12) . . ?
O1 Yb1 Cl1 157.73(12) . . ?
O1 Yb1 Cl3 83.94(12) . . ?
Yb1 Cl2 Yb2 91.53(4) . . ?
Yb1 Cl1 Yb2 89.71(4) . . ?
Yb2 Cl3 Yb1 90.76(4) . . ?
C00Z O2 Yb1 160.4(4) . . ?
C013 O3 Yb1 163.0(4) . . ?
C019 O4 Yb2 166.3(4) . . ?
C00P O5 Yb2 164.3(4) . . ?
C00K O1 Yb1 159.8(4) . . ?
C025 O6 Yb2 164.6(4) . . ?
C2 N2 C00L 126.7(5) . . ?
C2 N2 C00Y 108.7(5) . . ?
C00Y N2 C00L 124.6(5) . . ?
C00O N4 C00R 125.4(5) . . ?
C3 N4 C00O 108.3(5) . . ?
C3 N4 C00R 126.2(5) . . ?
C2 N1 C00W 126.9(5) . . ?
C2 N1 C01T 108.2(5) . . ?
C01T N1 C00W 124.2(5) . . ?
C3 N3 C01E 125.6(5) . . ?
C3 N3 C01V 108.2(5) . . ?
C01V N3 C01E 125.5(5) . . ?
C1 N5 C020 125.1(5) . . ?
C1 N5 C021 107.9(5) . . ?
C021 N5 C020 127.0(5) . . ?
C1 N6 C01R 125.5(5) . . ?
C1 N6 C01Z 108.1(5) . . ?
C01Z N6 C01R 125.0(6) . . ?
C00P C00J C00L 118.4(5) . . ?
C014 C00J C00L 118.5(6) . . ?
C014 C00J C00P 122.7(6) . . ?
O1 C00K C00U 118.9(5) . . ?
O1 C00K C018 124.0(5) . . ?
C018 C00K C00U 117.0(6) . . ?
N2 C00L H00A 110.2 . . ?
N2 C00L H00B 110.2 . . ?
C00J C00L N2 107.5(5) . . ?
C00J C00L H00A 110.2 . . ?
C00J C00L H00B 110.2 . . ?
H00A C00L H00B 108.5 . . ?
C00N C00M H00M 119.7 . . ?
C00N C00M C00T 120.6(6) . . ?
C00T C00M H00M 119.7 . . ?
C00M C00N C00R 119.0(6) . . ?
C00M C00N C00Z 121.2(6) . . ?
C00Z C00N C00R 119.6(5) . . ?
N4 C00O H00O 126.6 . . ?
C01V C00O N4 106.9(6) . . ?
C01V C00O H00O 126.6 . . ?
O5 C00P C00J 119.9(5) . . ?
O5 C00P C00V 123.9(6) . . ?
C00J C00P C00V 116.0(5) . . ?
N2 C2 N1 108.9(5) . . ?
N2 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
N4 C00R C00N 110.9(5) . . ?
N4 C00R H00C 109.5 . . ?
N4 C00R H00D 109.5 . . ?
C00N C00R H00C 109.5 . . ?
C00N C00R H00D 109.5 . . ?
H00C C00R H00D 108.0 . . ?
C014 C00S C01U 122.9(6) . . ?
C01G C00S C014 116.5(6) . . ?
C01G C00S C01U 120.6(6) . . ?
C00M C00T C01J 119.9(6) . . ?
C010 C00T C00M 116.9(6) . . ?
C010 C00T C01J 123.2(6) . . ?
C00K C00U C00W 120.5(6) . . ?
C012 C00U C00K 121.9(6) . . ?
C012 C00U C00W 117.4(6) . . ?
C00P C00V C02E 121.2(5) . . ?
C01G C00V C00P 117.8(6) . . ?
C01G C00V C02E 120.9(5) . . ?
N1 C00W C00U 113.4(5) . . ?
N1 C00W H00E 108.9 . . ?
N1 C00W H00F 108.9 . . ?
C00U C00W H00E 108.9 . . ?
C00U C00W H00F 108.9 . . ?
H00E C00W H00F 107.7 . . ?
N4 C3 N3 110.0(5) . . ?
N4 C3 H3 125.0 . . ?
N3 C3 H3 125.0 . . ?
N2 C00Y H00Y 126.6 . . ?
C01T C00Y N2 106.9(5) . . ?
C01T C00Y H00Y 126.6 . . ?
O2 C00Z C00N 118.2(5) . . ?
O2 C00Z C011 124.3(6) . . ?
C011 C00Z C00N 117.5(5) . . ?
C00T C010 H010 117.7 . . ?
C00T C010 C011 124.6(6) . . ?
C011 C010 H010 117.7 . . ?
C00Z C011 C01Q 121.5(5) . . ?
C010 C011 C00Z 117.9(6) . . ?
C010 C011 C01Q 120.6(5) . . ?
C00U C012 H012 118.8 . . ?
C00U C012 C01P 122.4(6) . . ?
C01P C012 H012 118.8 . . ?
O3 C013 C01L 123.8(6) . . ?
O3 C013 C027 118.5(5) . . ?
C01L C013 C027 117.7(6) . . ?
C00J C014 C00S 120.9(6) . . ?
C00J C014 H014 119.6 . . ?
C00S C014 H014 119.6 . . ?
C019 C015 C01I 121.5(6) . . ?
C029 C015 C019 118.6(6) . . ?
C029 C015 C01I 119.9(6) . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C01O C017 H01A 109.5 . . ?
C01O C017 H01B 109.5 . . ?
C01O C017 H01C 109.5 . . ?
C00K C018 C02M 122.0(5) . . ?
C01S C018 C00K 118.6(6) . . ?
C01S C018 C02M 119.4(6) . . ?
O4 C019 C015 123.5(6) . . ?
O4 C019 C01B 119.9(6) . . ?
C01B C019 C015 116.6(6) . . ?
C019 C01B C01E 120.5(6) . . ?
C019 C01B C01X 121.7(6) . . ?
C01X C01B C01E 117.8(6) . . ?
H01D C01C H01E 109.5 . . ?
H01D C01C H01F 109.5 . . ?
H01E C01C H01F 109.5 . . ?
C022 C01C H01D 109.5 . . ?
C022 C01C H01E 109.5 . . ?
C022 C01C H01F 109.5 . . ?
H01G C01D H01H 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?
C01Q C01D H01G 109.5 . . ?
C01Q C01D H01H 109.5 . . ?
C01Q C01D H01I 109.5 . . ?
N3 C01E C01B 111.8(5) . . ?
N3 C01E H01J 109.3 . . ?
N3 C01E H01K 109.3 . . ?
C01B C01E H01J 109.3 . . ?
C01B C01E H01K 109.3 . . ?
H01J C01E H01K 107.9 . . ?
C01M C01F C01O 120.6(6) . . ?
C01M C01F C025 117.7(6) . . ?
C025 C01F C01O 121.5(6) . . ?
C00S C01G C00V 125.1(6) . . ?
C00S C01G H01L 117.4 . . ?
C00V C01G H01L 117.4 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
C01J C01H H01M 109.5 . . ?
C01J C01H H01N 109.5 . . ?
C01J C01H H01O 109.5 . . ?
C02J C01I C015 110.1(6) . . ?
C02T C01I C015 109.8(6) . . ?
C02T C01I C02J 111.4(6) . . ?
C02T C01I C02W 107.3(6) . . ?
C02W C01I C015 112.0(6) . . ?
C02W C01I C02J 106.1(6) . . ?
C00T C01J C01H 112.2(6) . . ?
C00T C01J C02Q 108.9(5) . . ?
C00T C01J C02S 108.9(5) . . ?
C01H C01J C02Q 108.1(5) . . ?
C01H C01J C02S 108.6(6) . . ?
C02S C01J C02Q 110.1(6) . . ?
N5 C1 H1 125.7 . . ?
N6 C1 N5 108.6(5) . . ?
N6 C1 H1 125.7 . . ?
C013 C01L C022 122.2(5) . . ?
C02O C01L C013 117.6(6) . . ?
C02O C01L C022 120.0(5) . . ?
C01F C01M H01P 117.9 . . ?
C028 C01M C01F 124.2(6) . . ?
C028 C01M H01P 117.9 . . ?
C025 C01N C020 120.1(5) . . ?
C026 C01N C020 117.7(6) . . ?
C026 C01N C025 121.6(6) . . ?
C017 C01O C02G 105.3(6) . . ?
C01F C01O C017 110.9(6) . . ?
C01F C01O C02G 112.9(5) . . ?
C01W C01O C017 109.3(6) . . ?
C01W C01O C01F 110.6(6) . . ?
C01W C01O C02G 107.6(5) . . ?
C012 C01P C02A 120.4(6) . . ?
C01S C01P C012 115.7(6) . . ?
C01S C01P C02A 123.8(6) . . ?
C011 C01Q C01D 111.8(5) . . ?
C011 C01Q C023 109.2(5) . . ?
C011 C01Q C02N 112.4(5) . . ?
C01D C01Q C023 111.8(6) . . ?
C01D C01Q C02N 105.2(6) . . ?
C023 C01Q C02N 106.2(5) . . ?
N6 C01R H01Q 108.8 . . ?
N6 C01R H01R 108.8 . . ?
N6 C01R C027 114.0(5) . . ?
H01Q C01R H01R 107.7 . . ?
C027 C01R H01Q 108.8 . . ?
C027 C01R H01R 108.8 . . ?
C018 C01S H01S 118.0 . . ?
C01P C01S C018 124.1(6) . . ?
C01P C01S H01S 118.0 . . ?
N1 C01T H01T 126.3 . . ?
C00Y C01T N1 107.3(5) . . ?
C00Y C01T H01T 126.3 . . ?
C00S C01U C02X 110.2(5) . . ?
C00S C01U C030 109.3(5) . . ?
C030 C01U C02X 108.9(6) . . ?
C031 C01U C00S 113.5(6) . . ?
C031 C01U C02X 107.4(6) . . ?
C031 C01U C030 107.5(6) . . ?
N3 C01V H01V 126.7 . . ?
C00O C01V N3 106.6(6) . . ?
C00O C01V H01V 126.7 . . ?
C01O C01W H01U 109.5 . . ?
C01O C01W H01W 109.5 . . ?
C01O C01W H01X 109.5 . . ?
H01U C01W H01W 109.5 . . ?
H01U C01W H01X 109.5 . . ?
H01W C01W H01X 109.5 . . ?
C01B C01X H01Y 119.2 . . ?
C024 C01X C01B 121.7(6) . . ?
C024 C01X H01Y 119.2 . . ?
H01Z C01Y H 109.5 . . ?
H01Z C01Y HA 109.5 . . ?
H C01Y HA 109.5 . . ?
C02E C01Y H01Z 109.5 . . ?
C02E C01Y H 109.5 . . ?
C02E C01Y HA 109.5 . . ?
N6 C01Z H01 125.9 . . ?
C021 C01Z N6 108.2(6) . . ?
C021 C01Z H01 125.9 . . ?
N5 C020 C01N 109.0(5) . . ?
N5 C020 H02A 109.9 . . ?
N5 C020 H02B 109.9 . . ?
C01N C020 H02A 109.9 . . ?
C01N C020 H02B 109.9 . . ?
H02A C020 H02B 108.3 . . ?
N5 C021 H021 126.4 . . ?
C01Z C021 N5 107.2(6) . . ?
C01Z C021 H021 126.4 . . ?
C01C C022 C01L 110.8(5) . . ?
C01C C022 C02I 109.9(5) . . ?
C01L C022 C02I 109.1(5) . . ?
C02P C022 C01C 106.7(6) . . ?
C02P C022 C01L 113.0(5) . . ?
C02P C022 C02I 107.4(5) . . ?
C01Q C023 H02C 109.5 . . ?
C01Q C023 H02D 109.5 . . ?
C01Q C023 H02E 109.5 . . ?
H02C C023 H02D 109.5 . . ?
H02C C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?
C01X C024 C029 116.1(6) . . ?
C01X C024 C02K 123.2(6) . . ?
C029 C024 C02K 120.6(6) . . ?
O6 C025 C01F 123.7(5) . . ?
O6 C025 C01N 118.3(5) . . ?
C01F C025 C01N 118.0(5) . . ?
C01N C026 H026 119.7 . . ?
C01N C026 C028 120.6(6) . . ?
C028 C026 H026 119.7 . . ?
C013 C027 C01R 120.4(5) . . ?
C02F C027 C013 121.6(6) . . ?
C02F C027 C01R 117.9(6) . . ?
C01M C028 C026 117.0(6) . . ?
C01M C028 C02Z 124.7(6) . . ?
C026 C028 C02Z 118.3(6) . . ?
C015 C029 C024 124.7(6) . . ?
C015 C029 H029 117.6 . . ?
C024 C029 H029 117.6 . . ?
C01P C02A C033 108.6(5) . . ?
C02B C02A C01P 109.4(5) . . ?
C02B C02A C02V 109.8(6) . . ?
C02B C02A C033 108.9(6) . . ?
C02V C02A C01P 112.2(6) . . ?
C02V C02A C033 107.7(6) . . ?
C02A C02B H02F 109.5 . . ?
C02A C02B H02G 109.5 . . ?
C02A C02B H02H 109.5 . . ?
H02F C02B H02G 109.5 . . ?
H02F C02B H02H 109.5 . . ?
H02G C02B H02H 109.5 . . ?
H02I C02C H02J 109.5 . . ?
H02I C02C H02K 109.5 . . ?
H02J C02C H02K 109.5 . . ?
C02M C02C H02I 109.5 . . ?
C02M C02C H02J 109.5 . . ?
C02M C02C H02K 109.5 . . ?
C02F C02D C02O 116.6(6) . . ?
C02F C02D C035 120.7(6) . . ?
C02O C02D C035 122.6(6) . . ?
C00V C02E C01Y 107.6(5) . . ?
C00V C02E C02H 112.6(5) . . ?
C01Y C02E C02H 106.2(5) . . ?
C02L C02E C00V 113.0(5) . . ?
C02L C02E C01Y 110.1(5) . . ?
C02L C02E C02H 107.1(5) . . ?
C027 C02F C02D 121.4(6) . . ?
C027 C02F H02L 119.3 . . ?
C02D C02F H02L 119.3 . . ?
C01O C02G H02M 109.5 . . ?
C01O C02G H02N 109.5 . . ?
C01O C02G H02O 109.5 . . ?
H02M C02G H02N 109.5 . . ?
H02M C02G H02O 109.5 . . ?
H02N C02G H02O 109.5 . . ?
C02E C02H H02P 109.5 . . ?
C02E C02H H02Q 109.5 . . ?
C02E C02H H02R 109.5 . . ?
H02P C02H H02Q 109.5 . . ?
H02P C02H H02R 109.5 . . ?
H02Q C02H H02R 109.5 . . ?
C022 C02I H02S 109.5 . . ?
C022 C02I H02T 109.5 . . ?
C022 C02I H02U 109.5 . . ?
H02S C02I H02T 109.5 . . ?
H02S C02I H02U 109.5 . . ?
H02T C02I H02U 109.5 . . ?
C01I C02J H02V 109.5 . . ?
C01I C02J H02W 109.5 . . ?
C01I C02J H02X 109.5 . . ?
H02V C02J H02W 109.5 . . ?
H02V C02J H02X 109.5 . . ?
H02W C02J H02X 109.5 . . ?
C037 C02K C024 111.6(6) . . ?
C03A C02K C024 109.7(6) . . ?
C03A C02K C037 106.1(7) . . ?
C03I C02K C024 110.0(6) . . ?
C03I C02K C037 107.5(7) . . ?
C03I C02K C03A 111.9(7) . . ?
C02E C02L H02Y 109.5 . . ?
C02E C02L HB 109.5 . . ?
C02E C02L HC 109.5 . . ?
H02Y C02L HB 109.5 . . ?
H02Y C02L HC 109.5 . . ?
HB C02L HC 109.5 . . ?
C018 C02M C02C 108.0(5) . . ?
C02R C02M C018 112.8(5) . . ?
C02R C02M C02C 106.1(6) . . ?
C02Y C02M C018 111.1(5) . . ?
C02Y C02M C02C 111.5(5) . . ?
C02Y C02M C02R 107.2(6) . . ?
C01Q C02N H02Z 109.5 . . ?
C01Q C02N HD 109.5 . . ?
C01Q C02N HE 109.5 . . ?
H02Z C02N HD 109.5 . . ?
H02Z C02N HE 109.5 . . ?
HD C02N HE 109.5 . . ?
C01L C02O C02D 124.4(6) . . ?
C01L C02O H02 117.8 . . ?
C02D C02O H02 117.8 . . ?
C022 C02P H4 109.5 . . ?
C022 C02P HF 109.5 . . ?
C022 C02P HG 109.5 . . ?
H4 C02P HF 109.5 . . ?
H4 C02P HG 109.5 . . ?
HF C02P HG 109.5 . . ?
C01J C02Q H5 109.5 . . ?
C01J C02Q HH 109.5 . . ?
C01J C02Q HI 109.5 . . ?
H5 C02Q HH 109.5 . . ?
H5 C02Q HI 109.5 . . ?
HH C02Q HI 109.5 . . ?
C02M C02R H6 109.5 . . ?
C02M C02R HJ 109.5 . . ?
C02M C02R HK 109.5 . . ?
H6 C02R HJ 109.5 . . ?
H6 C02R HK 109.5 . . ?
HJ C02R HK 109.5 . . ?
C01J C02S H7 109.5 . . ?
C01J C02S HL 109.5 . . ?
C01J C02S HM 109.5 . . ?
H7 C02S HL 109.5 . . ?
H7 C02S HM 109.5 . . ?
HL C02S HM 109.5 . . ?
C01I C02T H8 109.5 . . ?
C01I C02T HN 109.5 . . ?
C01I C02T HO 109.5 . . ?
H8 C02T HN 109.5 . . ?
H8 C02T HO 109.5 . . ?
HN C02T HO 109.5 . . ?
H9 C02U HP 109.5 . . ?
H9 C02U HQ 109.5 . . ?
HP C02U HQ 109.5 . . ?
C02Z C02U H9 109.5 . . ?
C02Z C02U HP 109.5 . . ?
C02Z C02U HQ 109.5 . . ?
C02A C02V H10 109.5 . . ?
C02A C02V HR 109.5 . . ?
C02A C02V HS 109.5 . . ?
H10 C02V HR 109.5 . . ?
H10 C02V HS 109.5 . . ?
HR C02V HS 109.5 . . ?
C01I C02W H11 109.5 . . ?
C01I C02W HT 109.5 . . ?
C01I C02W HU 109.5 . . ?
H11 C02W HT 109.5 . . ?
H11 C02W HU 109.5 . . ?
HT C02W HU 109.5 . . ?
C01U C02X H12 109.5 . . ?
C01U C02X HV 109.5 . . ?
C01U C02X HW 109.5 . . ?
H12 C02X HV 109.5 . . ?
H12 C02X HW 109.5 . . ?
HV C02X HW 109.5 . . ?
C02M C02Y H13 109.5 . . ?
C02M C02Y HX 109.5 . . ?
C02M C02Y HY 109.5 . . ?
H13 C02Y HX 109.5 . . ?
H13 C02Y HY 109.5 . . ?
HX C02Y HY 109.5 . . ?
C028 C02Z C02U 111.6(6) . . ?
C028 C02Z C03C 109.6(6) . . ?
C038 C02Z C028 111.4(5) . . ?
C038 C02Z C02U 107.2(6) . . ?
C038 C02Z C03C 108.5(6) . . ?
C03C C02Z C02U 108.4(6) . . ?
C01U C030 H03A 109.5 . . ?
C01U C030 H03B 109.5 . . ?
C01U C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C01U C031 H03D 109.5 . . ?
C01U C031 H03E 109.5 . . ?
C01U C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02A C033 H03G 109.5 . . ?
C02A C033 H03H 109.5 . . ?
C02A C033 H03I 109.5 . . ?
H03G C033 H03H 109.5 . . ?
H03G C033 H03I 109.5 . . ?
H03H C033 H03I 109.5 . . ?
C02D C035 C03X 107.2(6) . . ?
C03J C035 C02D 111.4(6) . . ?
C03J C035 C03R 108.5(7) . . ?
C03J C035 C03X 110.7(7) . . ?
C03R C035 C02D 113.6(6) . . ?
C03R C035 C03X 105.3(7) . . ?
C02K C037 H03J 109.5 . . ?
C02K C037 H03K 109.5 . . ?
C02K C037 H03L 109.5 . . ?
H03J C037 H03K 109.5 . . ?
H03J C037 H03L 109.5 . . ?
H03K C037 H03L 109.5 . . ?
C02Z C038 H03M 109.5 . . ?
C02Z C038 H03N 109.5 . . ?
C02Z C038 H03O 109.5 . . ?
H03M C038 H03N 109.5 . . ?
H03M C038 H03O 109.5 . . ?
H03N C038 H03O 109.5 . . ?
C02K C03A H03P 109.5 . . ?
C02K C03A H03Q 109.5 . . ?
C02K C03A H03R 109.5 . . ?
H03P C03A H03Q 109.5 . . ?
H03P C03A H03R 109.5 . . ?
H03Q C03A H03R 109.5 . . ?
C02Z C03C H03S 109.5 . . ?
C02Z C03C H03T 109.5 . . ?
C02Z C03C H03U 109.5 . . ?
H03S C03C H03T 109.5 . . ?
H03S C03C H03U 109.5 . . ?
H03T C03C H03U 109.5 . . ?
C02K C03I H03V 109.5 . . ?
C02K C03I H03W 109.5 . . ?
C02K C03I H03X 109.5 . . ?
H03V C03I H03W 109.5 . . ?
H03V C03I H03X 109.5 . . ?
H03W C03I H03X 109.5 . . ?
C035 C03J H03Y 109.5 . . ?
C035 C03J HZ 109.5 . . ?
C035 C03J H14 109.5 . . ?
H03Y C03J HZ 109.5 . . ?
H03Y C03J H14 109.5 . . ?
HZ C03J H14 109.5 . . ?
C035 C03R H03Z 109.5 . . ?
C035 C03R H15 109.5 . . ?
C035 C03R H16 109.5 . . ?
H03Z C03R H15 109.5 . . ?
H03Z C03R H16 109.5 . . ?
H15 C03R H16 109.5 . . ?
C035 C03X H03 109.5 . . ?
C035 C03X H17 109.5 . . ?
C035 C03X H18 109.5 . . ?
H03 C03X H17 109.5 . . ?
H03 C03X H18 109.5 . . ?
H17 C03X H18 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
Yb2 O4 C019 C015 -105.3(16) . . . . ?
Yb2 O4 C019 C01B 76.2(18) . . . . ?
Yb2 O5 C00P C00J 67.6(17) . . . . ?
Yb2 O5 C00P C00V -118.7(14) . . . . ?
Yb2 O6 C025 C01F -114.6(14) . . . . ?
Yb2 O6 C025 C01N 64.5(17) . . . . ?
Yb1 O2 C00Z C00N 69.8(13) . . . . ?
Yb1 O2 C00Z C011 -110.6(11) . . . . ?
Yb1 O3 C013 C01L -108.9(13) . . . . ?
Yb1 O3 C013 C027 71.2(15) . . . . ?
Yb1 O1 C00K C00U 62.8(13) . . . . ?
Yb1 O1 C00K C018 -114.7(11) . . . . ?
O2 C00Z C011 C010 168.5(5) . . . . ?
O2 C00Z C011 C01Q -12.0(9) . . . . ?
O3 C013 C01L C022 -4.3(9) . . . . ?
O3 C013 C01L C02O 170.9(6) . . . . ?
O3 C013 C027 C01R 3.8(9) . . . . ?
O3 C013 C027 C02F -171.6(6) . . . . ?
O4 C019 C01B C01E 6.3(9) . . . . ?
O4 C019 C01B C01X -173.4(6) . . . . ?
O5 C00P C00V C01G 174.7(6) . . . . ?
O5 C00P C00V C02E -9.5(9) . . . . ?
O1 C00K C00U C00W 2.5(9) . . . . ?
O1 C00K C00U C012 -172.4(6) . . . . ?
O1 C00K C018 C01S 172.2(6) . . . . ?
O1 C00K C018 C02M -7.6(9) . . . . ?
N2 C00Y C01T N1 -1.1(7) . . . . ?
N4 C00O C01V N3 -1.0(7) . . . . ?
N6 C01R C027 C013 81.4(7) . . . . ?
N6 C01R C027 C02F -103.0(7) . . . . ?
N6 C01Z C021 N5 0.5(7) . . . . ?
C00J C00P C00V C01G -11.5(8) . . . . ?
C00J C00P C00V C02E 164.3(5) . . . . ?
C00K C00U C00W N1 81.2(7) . . . . ?
C00K C00U C012 C01P -0.9(10) . . . . ?
C00K C018 C01S C01P 1.3(10) . . . . ?
C00K C018 C02M C02C -57.7(8) . . . . ?
C00K C018 C02M C02R -174.7(6) . . . . ?
C00K C018 C02M C02Y 64.9(8) . . . . ?
C00L N2 C2 N1 177.0(5) . . . . ?
C00L N2 C00Y C01T -176.4(6) . . . . ?
C00L C00J C00P O5 11.7(9) . . . . ?
C00L C00J C00P C00V -162.4(5) . . . . ?
C00L C00J C014 C00S 170.2(6) . . . . ?
C00M C00N C00R N4 -109.9(6) . . . . ?
C00M C00N C00Z O2 -169.2(5) . . . . ?
C00M C00N C00Z C011 11.2(9) . . . . ?
C00M C00T C010 C011 5.5(9) . . . . ?
C00M C00T C01J C01H 178.9(6) . . . . ?
C00M C00T C01J C02Q -61.4(8) . . . . ?
C00M C00T C01J C02S 58.6(8) . . . . ?
C00N C00M C00T C010 -6.4(9) . . . . ?
C00N C00M C00T C01J 173.1(6) . . . . ?
C00N C00Z C011 C010 -11.9(8) . . . . ?
C00N C00Z C011 C01Q 167.6(6) . . . . ?
C00O N4 C00R C00N 29.8(9) . . . . ?
C00O N4 C3 N3 0.9(7) . . . . ?
C00P C00J C00L N2 68.8(7) . . . . ?
C00P C00J C014 C00S -2.8(10) . . . . ?
C00P C00V C01G C00S 5.2(10) . . . . ?
C00P C00V C02E C01Y -55.2(7) . . . . ?
C00P C00V C02E C02H -171.8(6) . . . . ?
C00P C00V C02E C02L 66.6(7) . . . . ?
C2 N2 C00L C00J -152.3(6) . . . . ?
C2 N2 C00Y C01T 0.7(7) . . . . ?
C2 N1 C00W C00U -56.2(8) . . . . ?
C2 N1 C01T C00Y 1.1(7) . . . . ?
C00R N4 C00O C01V -176.9(6) . . . . ?
C00R N4 C3 N3 177.9(6) . . . . ?
C00R C00N C00Z O2 16.2(8) . . . . ?
C00R C00N C00Z C011 -163.5(5) . . . . ?
C00T C00M C00N C00R 172.8(6) . . . . ?
C00T C00M C00N C00Z -1.8(9) . . . . ?
C00T C010 C011 C00Z 3.8(9) . . . . ?
C00T C010 C011 C01Q -175.7(6) . . . . ?
C00U C00K C018 C01S -5.3(9) . . . . ?
C00U C00K C018 C02M 174.8(6) . . . . ?
C00U C012 C01P C01S -3.2(9) . . . . ?
C00U C012 C01P C02A 178.3(6) . . . . ?
C00W N1 C2 N2 -170.7(6) . . . . ?
C00W N1 C01T C00Y 171.5(6) . . . . ?
C00W C00U C012 C01P -175.9(6) . . . . ?
C3 N4 C00O C01V 0.1(7) . . . . ?
C3 N4 C00R C00N -146.7(6) . . . . ?
C3 N3 C01E C01B -57.6(8) . . . . ?
C3 N3 C01V C00O 1.6(7) . . . . ?
C00Y N2 C00L C00J 24.3(8) . . . . ?
C00Y N2 C2 N1 0.0(7) . . . . ?
C00Z C00N C00R N4 64.9(7) . . . . ?
C00Z C011 C01Q C01D 69.4(8) . . . . ?
C00Z C011 C01Q C023 -54.9(8) . . . . ?
C00Z C011 C01Q C02N -172.5(6) . . . . ?
C010 C00T C01J C01H -1.6(9) . . . . ?
C010 C00T C01J C02Q 118.1(7) . . . . ?
C010 C00T C01J C02S -121.9(7) . . . . ?
C010 C011 C01Q C01D -111.0(7) . . . . ?
C010 C011 C01Q C023 124.7(6) . . . . ?
C010 C011 C01Q C02N 7.1(8) . . . . ?
C012 C00U C00W N1 -103.7(7) . . . . ?
C012 C01P C01S C018 3.0(9) . . . . ?
C012 C01P C02A C02B 68.3(8) . . . . ?
C012 C01P C02A C02V -169.5(6) . . . . ?
C012 C01P C02A C033 -50.5(8) . . . . ?
C013 C01L C022 C01C -53.5(8) . . . . ?
C013 C01L C022 C02I 67.5(7) . . . . ?
C013 C01L C022 C02P -173.1(6) . . . . ?
C013 C01L C02O C02D 3.5(10) . . . . ?
C013 C027 C02F C02D -1.6(10) . . . . ?
C014 C00J C00L N2 -104.6(6) . . . . ?
C014 C00J C00P O5 -175.2(6) . . . . ?
C014 C00J C00P C00V 10.7(9) . . . . ?
C014 C00S C01G C00V 2.8(10) . . . . ?
C014 C00S C01U C02X 127.2(7) . . . . ?
C014 C00S C01U C030 -113.2(7) . . . . ?
C014 C00S C01U C031 6.7(9) . . . . ?
C015 C019 C01B C01E -172.4(6) . . . . ?
C015 C019 C01B C01X 7.9(9) . . . . ?
C018 C00K C00U C00W -179.9(6) . . . . ?
C018 C00K C00U C012 5.2(9) . . . . ?
C019 C015 C01I C02J -54.1(8) . . . . ?
C019 C015 C01I C02T 68.9(8) . . . . ?
C019 C015 C01I C02W -171.9(6) . . . . ?
C019 C015 C029 C024 2.0(11) . . . . ?
C019 C01B C01E N3 81.5(7) . . . . ?
C019 C01B C01X C024 -1.9(10) . . . . ?
C01B C01X C024 C029 -4.1(10) . . . . ?
C01B C01X C024 C02K 175.4(6) . . . . ?
C01E N3 C3 N4 -172.1(5) . . . . ?
C01E N3 C01V C00O 172.1(6) . . . . ?
C01E C01B C01X C024 178.4(6) . . . . ?
C01F C01M C028 C026 6.5(10) . . . . ?
C01F C01M C028 C02Z -175.1(6) . . . . ?
C01G C00S C014 C00J -4.1(9) . . . . ?
C01G C00S C01U C02X -50.6(8) . . . . ?
C01G C00S C01U C030 69.0(8) . . . . ?
C01G C00S C01U C031 -171.1(6) . . . . ?
C01G C00V C02E C01Y 120.5(6) . . . . ?
C01G C00V C02E C02H 3.8(8) . . . . ?
C01G C00V C02E C02L -117.7(6) . . . . ?
C01I C015 C019 O4 -5.1(10) . . . . ?
C01I C015 C019 C01B 173.5(6) . . . . ?
C01I C015 C029 C024 -179.3(6) . . . . ?
C01J C00T C010 C011 -174.0(6) . . . . ?
C1 N5 C020 C01N -160.7(6) . . . . ?
C1 N5 C021 C01Z -0.2(7) . . . . ?
C1 N6 C01R C027 -49.2(8) . . . . ?
C1 N6 C01Z C021 -0.7(7) . . . . ?
C01L C013 C027 C01R -176.1(6) . . . . ?
C01L C013 C027 C02F 8.4(9) . . . . ?
C01M C01F C01O C017 124.8(6) . . . . ?
C01M C01F C01O C01W -113.7(7) . . . . ?
C01M C01F C01O C02G 6.9(9) . . . . ?
C01M C01F C025 O6 171.4(6) . . . . ?
C01M C01F C025 C01N -7.8(9) . . . . ?
C01M C028 C02Z C02U -2.5(9) . . . . ?
C01M C028 C02Z C038 -122.3(7) . . . . ?
C01M C028 C02Z C03C 117.6(7) . . . . ?
C01N C026 C028 C01M -6.6(10) . . . . ?
C01N C026 C028 C02Z 174.9(6) . . . . ?
C01O C01F C01M C028 -175.1(6) . . . . ?
C01O C01F C025 O6 -12.8(10) . . . . ?
C01O C01F C025 C01N 168.1(6) . . . . ?
C01R N6 C1 N5 -166.2(5) . . . . ?
C01R N6 C01Z C021 166.1(6) . . . . ?
C01R C027 C02F C02D -177.2(6) . . . . ?
C01S C018 C02M C02C 122.4(6) . . . . ?
C01S C018 C02M C02R 5.5(8) . . . . ?
C01S C018 C02M C02Y -115.0(6) . . . . ?
C01S C01P C02A C02B -110.0(7) . . . . ?
C01S C01P C02A C02V 12.2(9) . . . . ?
C01S C01P C02A C033 131.2(7) . . . . ?
C01T N1 C2 N2 -0.6(7) . . . . ?
C01T N1 C00W C00U 135.3(6) . . . . ?
C01U C00S C014 C00J 178.0(6) . . . . ?
C01U C00S C01G C00V -179.3(6) . . . . ?
C01V N3 C3 N4 -1.5(7) . . . . ?
C01V N3 C01E C01B 133.5(6) . . . . ?
C01X C01B C01E N3 -98.8(7) . . . . ?
C01X C024 C029 C015 4.1(10) . . . . ?
C01X C024 C02K C037 5.3(10) . . . . ?
C01X C024 C02K C03A 122.6(8) . . . . ?
C01X C024 C02K C03I -113.9(8) . . . . ?
C01Z N6 C1 N5 0.5(7) . . . . ?
C01Z N6 C01R C027 146.3(6) . . . . ?
C020 N5 C1 N6 178.2(5) . . . . ?
C020 N5 C021 C01Z -178.5(6) . . . . ?
C020 C01N C025 O6 17.5(9) . . . . ?
C020 C01N C025 C01F -163.3(6) . . . . ?
C020 C01N C026 C028 170.9(6) . . . . ?
C021 N5 C1 N6 -0.2(7) . . . . ?
C021 N5 C020 C01N 17.3(8) . . . . ?
C022 C01L C02O C02D 178.9(6) . . . . ?
C025 C01F C01M C028 0.8(10) . . . . ?
C025 C01F C01O C017 -50.9(8) . . . . ?
C025 C01F C01O C01W 70.6(8) . . . . ?
C025 C01F C01O C02G -168.8(6) . . . . ?
C025 C01N C020 N5 62.3(7) . . . . ?
C025 C01N C026 C028 -0.4(10) . . . . ?
C026 C01N C020 N5 -109.1(6) . . . . ?
C026 C01N C025 O6 -171.4(6) . . . . ?
C026 C01N C025 C01F 7.7(10) . . . . ?
C026 C028 C02Z C02U 175.9(6) . . . . ?
C026 C028 C02Z C038 56.1(8) . . . . ?
C026 C028 C02Z C03C -64.0(8) . . . . ?
C027 C013 C01L C022 175.7(6) . . . . ?
C027 C013 C01L C02O -9.1(9) . . . . ?
C029 C015 C019 O4 173.6(6) . . . . ?
C029 C015 C019 C01B -7.8(9) . . . . ?
C029 C015 C01I C02J 127.2(7) . . . . ?
C029 C015 C01I C02T -109.8(7) . . . . ?
C029 C015 C01I C02W 9.4(9) . . . . ?
C029 C024 C02K C037 -175.3(7) . . . . ?
C029 C024 C02K C03A -58.0(9) . . . . ?
C029 C024 C02K C03I 65.5(9) . . . . ?
C02A C01P C01S C018 -178.6(6) . . . . ?
C02E C00V C01G C00S -170.6(6) . . . . ?
C02F C02D C02O C01L 3.2(10) . . . . ?
C02F C02D C035 C03J 39.3(9) . . . . ?
C02F C02D C035 C03R 162.3(7) . . . . ?
C02F C02D C035 C03X -81.9(8) . . . . ?
C02K C024 C029 C015 -175.4(6) . . . . ?
C02M C018 C01S C01P -178.8(6) . . . . ?
C02O C01L C022 C01C 131.3(6) . . . . ?
C02O C01L C022 C02I -107.6(6) . . . . ?
C02O C01L C022 C02P 11.7(8) . . . . ?
C02O C02D C02F C027 -4.2(10) . . . . ?
C02O C02D C035 C03J -143.7(7) . . . . ?
C02O C02D C035 C03R -20.8(10) . . . . ?
C02O C02D C035 C03X 95.0(8) . . . . ?
C035 C02D C02F C027 172.9(6) . . . . ?
C035 C02D C02O C01L -173.8(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 491 electrons were 
found in a volume of 2227Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
6[C4H8O] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.342 -0.709 0.315 2204.6 490.7 '12 THF'
2 0.024 0.394 0.453 10.6 0.0 ?
3 -0.024 0.606 0.547 10.6 0.0 ?

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

data_mo_b220719e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174460'
loop_
_audit_author_name
_audit_author_address
quanyou
;Suzhou University
China
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H141 Cl3 N6 O6 Y2, 4[C4H8O]'
_chemical_formula_sum            'C115 H173 Cl3 N6 O10 Y2'
_chemical_formula_weight         2083.75
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5969(6)
_cell_length_b                   24.3651(11)
_cell_length_c                   31.8323(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.598(2)
_cell_angle_gamma                90
_cell_volume                     11246.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    119.96
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.7774.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            234999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.696
_diffrn_ambient_temperature      119.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17067
_reflns_number_total             25827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         25827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.032
_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)+(0.0391P)²+12.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00V(H00C,H00D), C012(H01A,H01B), C01A(H01F,H01G), C01F(H01J,
 H01K), C01T(H01W,H01X)
1.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00T(H00T), C3(H3), C00Y(H00Y), C1(H1), C015(H015), C016(H016),
 C01C(H01H), C01D(H01I), C2(H2), C01M(H01R), C01N(H01S), C01W(H01Y), C01Z(H01Z),
  C022(H022), C028(H028), C02D(H02P), C02F(H02T), C02G(H02U), C02L(H02),
 C02P(H6)
1.c Idealised Me refined as rotating group:
 C017(H01C,H01D,H01E), C01I(H01L,H01M,H01N), C01L(H01O,H01P,H01Q), C01Q(H01T,
 H01U,H01V), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C026(H02G,H02H,H02I),
 C02A(H02J,H02K,H02L), C02C(H02M,H02N,H02O), C02E(H02Q,H02R,H02S), C02I(H02V,
 H02W,H02X), C02J(H02Y,H,HA), C02K(H02Z,HB,HC), C02M(H4,HD,HE), C02O(H5,HF,HG),
 C02Q(H7,HH,HI), C02R(H8,HJ,HK), C02V(H9,HL,HM), C02W(H10,HN,HO), C02X(H11,HP,
 HQ), C02Y(H12,HR,HS), C02Z(H13,HT,HU), C030(H03A,H03B,H03C), C031(H03D,H03E,
 H03F), C032(H03G,H03H,H03I), C035(H03J,H03K,H03L), C036(H03M,H03N,H03O),
 C038(H03P,H03Q,H03R), C039(H03S,H03T,H03U), C03B(H03V,H03W,H03X), C03C(H03Y,HV,
 HW), C03D(H03Z,HX,HY), C03F(H03,HZ,H17), C03G(H14,H18,H19), C03H(H15,H20,H21),
 C03L(H16,H22,H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.37216(2) 0.22199(2) 0.68482(2) 0.01209(7) Uani 1 1 d . . . . .
Y2 Y 0.33166(2) 0.22600(2) 0.80679(2) 0.01223(7) Uani 1 1 d . . . . .
Cl2 Cl 0.22056(5) 0.20818(3) 0.73003(2) 0.01408(15) Uani 1 1 d . . . . .
Cl3 Cl 0.40708(5) 0.29638(3) 0.75116(2) 0.01465(15) Uani 1 1 d . . . . .
Cl1 Cl 0.43451(5) 0.15789(3) 0.75846(2) 0.01494(15) Uani 1 1 d . . . . .
O6 O 0.22041(14) 0.28131(8) 0.81676(6) 0.0152(4) Uani 1 1 d . . . . .
O5 O 0.29940(14) 0.15036(8) 0.83611(6) 0.0152(4) Uani 1 1 d . . . . .
O1 O 0.51217(14) 0.21219(8) 0.67316(6) 0.0163(5) Uani 1 1 d . . . . .
O3 O 0.32966(14) 0.29413(8) 0.64958(6) 0.0159(4) Uani 1 1 d . . . . .
O4 O 0.43911(14) 0.25400(8) 0.85171(6) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.30407(14) 0.16031(8) 0.64525(6) 0.0158(4) Uani 1 1 d . . . . .
N00C N 0.16825(17) 0.35690(10) 0.68916(7) 0.0142(5) Uani 1 1 d . . . . .
N00E N 0.22038(17) 0.38979(10) 0.75003(7) 0.0144(5) Uani 1 1 d . . . . .
N00F N 0.63565(17) 0.29080(10) 0.75089(8) 0.0165(5) Uani 1 1 d . . . . .
N00G N 0.62671(17) 0.25010(10) 0.81027(8) 0.0165(5) Uani 1 1 d . . . . .
N00H N 0.24106(17) 0.07146(10) 0.70820(7) 0.0148(5) Uani 1 1 d . . . . .
N00I N 0.15619(17) 0.08868(10) 0.75791(7) 0.0147(5) Uani 1 1 d . . . . .
C00K C 0.1696(2) 0.32107(12) 0.83163(9) 0.0148(6) Uani 1 1 d . . . . .
C00L C 0.1909(2) 0.37635(12) 0.82436(9) 0.0140(6) Uani 1 1 d . . . . .
C00M C 0.7524(2) 0.25453(12) 0.67459(9) 0.0159(6) Uani 1 1 d . . . . .
H00M H 0.789376 0.285121 0.684197 0.019 Uiso 1 1 calc R U . . .
C00N C 0.2724(2) 0.10256(11) 0.85215(9) 0.0140(6) Uani 1 1 d . . . . .
C00P C 0.6596(2) 0.25468(12) 0.68061(9) 0.0150(6) Uani 1 1 d . . . . .
C00Q C 0.2604(2) 0.39120(12) 0.79494(9) 0.0156(6) Uani 1 1 d . . . . .
H00A H 0.284457 0.428476 0.801935 0.019 Uiso 1 1 calc R U . . .
H00B H 0.312795 0.365226 0.799151 0.019 Uiso 1 1 calc R U . . .
C00R C 0.1879(2) 0.07947(12) 0.83530(9) 0.0153(6) Uani 1 1 d . . . . .
C00S C 0.1890(2) 0.33066(12) 0.61656(9) 0.0146(6) Uani 1 1 d . . . . .
C00T C 0.7337(2) 0.16903(12) 0.64054(9) 0.0164(6) Uani 1 1 d . . . . .
H00T H 0.759704 0.139266 0.626694 0.020 Uiso 1 1 calc R U . . .
C00U C 0.6009(2) 0.21072(12) 0.66610(9) 0.0150(6) Uani 1 1 d . . . . .
C00V C 0.1414(2) 0.31730(12) 0.65462(9) 0.0151(6) Uani 1 1 d . . . . .
H00C H 0.073787 0.318559 0.646933 0.018 Uiso 1 1 calc R U . . .
H00D H 0.158240 0.279684 0.664420 0.018 Uiso 1 1 calc R U . . .
C00W C 0.2844(2) 0.32293(11) 0.61762(9) 0.0143(6) Uani 1 1 d . . . . .
C3 C 0.6140(2) 0.24428(12) 0.76866(10) 0.0159(6) Uani 1 1 d . . . . .
H3 H 0.592839 0.211925 0.753977 0.019 Uiso 1 1 calc R U . . .
C00Y C 0.2739(2) 0.36634(12) 0.54926(9) 0.0153(6) Uani 1 1 d . . . . .
H00Y H 0.303639 0.379869 0.526318 0.018 Uiso 1 1 calc R U . . .
C1 C 0.2423(2) 0.08075(11) 0.74944(9) 0.0147(6) Uani 1 1 d . . . . .
H1 H 0.295760 0.081588 0.769487 0.018 Uiso 1 1 calc R U . . .
C010 C 0.0935(2) 0.31005(12) 0.85466(9) 0.0158(6) Uani 1 1 d . . . . .
C011 C 0.5901(2) 0.23204(12) 0.88231(9) 0.0155(6) Uani 1 1 d . . . . .
C012 C 0.6103(2) 0.20690(12) 0.84139(9) 0.0165(6) Uani 1 1 d . . . . .
H01A H 0.665376 0.183091 0.846479 0.020 Uiso 1 1 calc R U . . .
H01B H 0.557512 0.183787 0.829828 0.020 Uiso 1 1 calc R U . . .
C013 C 0.7928(2) 0.21172(12) 0.65523(9) 0.0144(6) Uani 1 1 d . . . . .
C014 C 0.2148(2) 0.16963(12) 0.55641(9) 0.0179(7) Uani 1 1 d . . . . .
C015 C 0.6572(2) 0.23109(12) 0.91680(9) 0.0184(7) Uani 1 1 d . . . . .
H015 H 0.713000 0.211796 0.914620 0.022 Uiso 1 1 calc R U . . .
C016 C 0.1566(2) 0.02981(12) 0.85004(9) 0.0152(6) Uani 1 1 d . . . . .
H016 H 0.097882 0.016322 0.838679 0.018 Uiso 1 1 calc R U . . .
C017 C 0.4654(2) 0.38805(14) 0.55192(10) 0.0249(8) Uani 1 1 d . . . . .
H01C H 0.451037 0.368558 0.525042 0.037 Uiso 1 1 calc R U . . .
H01D H 0.531964 0.394639 0.557055 0.037 Uiso 1 1 calc R U . . .
H01E H 0.432630 0.423222 0.550652 0.037 Uiso 1 1 calc R U . . .
C018 C 0.5054(2) 0.25908(12) 0.88430(9) 0.0156(6) Uani 1 1 d . . . . .
C019 C 0.3269(2) 0.07319(12) 0.88489(9) 0.0155(6) Uani 1 1 d . . . . .
C01A C 0.6236(2) 0.30142(12) 0.70449(9) 0.0157(6) Uani 1 1 d . . . . .
H01F H 0.656657 0.335488 0.698498 0.019 Uiso 1 1 calc R U . . .
H01G H 0.557266 0.306861 0.694817 0.019 Uiso 1 1 calc R U . . .
C01B C 0.6454(2) 0.25750(12) 0.95456(9) 0.0173(7) Uani 1 1 d . . . . .
C01C C 0.5636(2) 0.28732(12) 0.95462(9) 0.0162(6) Uani 1 1 d . . . . .
H01H H 0.554429 0.306570 0.979743 0.019 Uiso 1 1 calc R U . . .
C01D C 0.0979(2) 0.08557(12) 0.72089(9) 0.0185(7) Uani 1 1 d . . . . .
H01I H 0.032849 0.090267 0.717657 0.022 Uiso 1 1 calc R U . . .
C01E C 0.2538(2) 0.11674(12) 0.57786(9) 0.0150(6) Uani 1 1 d . . . . .
C01F C 0.1306(2) 0.10691(12) 0.79935(9) 0.0165(6) Uani 1 1 d . . . . .
H01J H 0.064733 0.098541 0.800944 0.020 Uiso 1 1 calc R U . . .
H01K H 0.138727 0.147164 0.801879 0.020 Uiso 1 1 calc R U . . .
C01G C 0.3294(2) 0.34700(12) 0.58470(9) 0.0172(6) Uani 1 1 d . . . . .
C01H C 0.4947(2) 0.29099(12) 0.92073(9) 0.0151(6) Uani 1 1 d . . . . .
C01I C 0.5439(2) 0.08666(13) 0.66313(10) 0.0231(7) Uani 1 1 d . . . . .
H01L H 0.508604 0.112221 0.678757 0.035 Uiso 1 1 calc R U . . .
H01M H 0.594895 0.071294 0.682268 0.035 Uiso 1 1 calc R U . . .
H01N H 0.503548 0.056908 0.651478 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1980(2) 0.34435(12) 0.72876(9) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.202521 0.308278 0.740138 0.019 Uiso 1 1 calc R U . . .
C01K C 0.6396(2) 0.16658(12) 0.64458(9) 0.0161(6) Uani 1 1 d . . . . .
C01L C 0.1397(2) 0.19237(14) 0.58133(10) 0.0235(7) Uani 1 1 d . . . . .
H01O H 0.088319 0.166284 0.580014 0.035 Uiso 1 1 calc R U . . .
H01P H 0.117503 0.227492 0.569069 0.035 Uiso 1 1 calc R U . . .
H01Q H 0.165054 0.197906 0.610887 0.035 Uiso 1 1 calc R U . . .
C01M C 0.1460(2) 0.41911(12) 0.84266(9) 0.0178(7) Uani 1 1 d . . . . .
H01R H 0.163303 0.455894 0.837534 0.021 Uiso 1 1 calc R U . . .
C01N C 0.1373(2) 0.35134(12) 0.58101(9) 0.0163(6) Uani 1 1 d . . . . .
H01S H 0.072411 0.354906 0.580831 0.020 Uiso 1 1 calc R U . . .
C01O C 0.2091(2) -0.00035(12) 0.88088(9) 0.0164(6) Uani 1 1 d . . . . .
C01P C 0.4121(2) 0.32935(12) 0.92287(9) 0.0175(7) Uani 1 1 d . . . . .
C01Q C 0.4061(2) 0.15132(12) 0.92607(10) 0.0208(7) Uani 1 1 d . . . . .
H01T H 0.380863 0.177117 0.904110 0.031 Uiso 1 1 calc R U . . .
H01U H 0.465661 0.164932 0.939374 0.031 Uiso 1 1 calc R U . . .
H01V H 0.363279 0.147902 0.947492 0.031 Uiso 1 1 calc R U . . .
C01R C 0.2886(2) 0.11543(12) 0.62141(9) 0.0147(6) Uani 1 1 d . . . . .
C01S C 0.0771(2) 0.40939(12) 0.86808(9) 0.0166(6) Uani 1 1 d . . . . .
C01T C 0.3248(2) 0.05923(13) 0.68718(9) 0.0171(7) Uani 1 1 d . . . . .
H01W H 0.346601 0.021657 0.694780 0.020 Uiso 1 1 calc R U . . .
H01X H 0.374513 0.085256 0.697413 0.020 Uiso 1 1 calc R U . . .
C01U C 0.3050(2) 0.06374(12) 0.64012(9) 0.0176(7) Uani 1 1 d . . . . .
C01V C 0.1783(2) 0.36719(12) 0.54517(9) 0.0151(6) Uani 1 1 d . . . . .
C01W C 0.1516(2) 0.07446(12) 0.68986(10) 0.0187(7) Uani 1 1 d . . . . .
H01Y H 0.130849 0.069646 0.660697 0.022 Uiso 1 1 calc R U . . .
C01X C 0.8955(2) 0.21205(12) 0.64970(10) 0.0177(7) Uani 1 1 d . . . . .
C01Y C 0.4348(2) 0.35304(13) 0.58810(9) 0.0181(7) Uani 1 1 d . . . . .
C01Z C 0.0519(2) 0.35456(12) 0.87268(10) 0.0185(7) Uani 1 1 d . . . . .
H01Z H 0.003117 0.347024 0.889200 0.022 Uiso 1 1 calc R U . . .
C020 C 0.3223(2) 0.29645(14) 0.92201(10) 0.0236(7) Uani 1 1 d . . . . .
H02A H 0.314372 0.273441 0.896604 0.035 Uiso 1 1 calc R U . . .
H02B H 0.270064 0.321782 0.921675 0.035 Uiso 1 1 calc R U . . .
H02C H 0.325091 0.273125 0.947205 0.035 Uiso 1 1 calc R U . . .
C021 C 0.1695(2) 0.15936(13) 0.51120(10) 0.0239(7) Uani 1 1 d . . . . .
H02D H 0.216150 0.146379 0.493707 0.036 Uiso 1 1 calc R U . . .
H02E H 0.142364 0.193600 0.499379 0.036 Uiso 1 1 calc R U . . .
H02F H 0.121140 0.131556 0.511629 0.036 Uiso 1 1 calc R U . . .
C022 C 0.2929(2) 0.02301(12) 0.89697(9) 0.0167(7) Uani 1 1 d . . . . .
H022 H 0.330143 0.002891 0.918068 0.020 Uiso 1 1 calc R U . . .
C023 C 0.2847(2) 0.01741(12) 0.57257(10) 0.0186(7) Uani 1 1 d . . . . .
C024 C 0.0529(2) 0.25248(13) 0.85772(10) 0.0194(7) Uani 1 1 d . . . . .
C025 C 0.5827(2) 0.11724(12) 0.62698(10) 0.0182(7) Uani 1 1 d . . . . .
C026 C 0.4214(2) 0.36485(13) 0.96293(10) 0.0240(7) Uani 1 1 d . . . . .
H02G H 0.424119 0.341127 0.987907 0.036 Uiso 1 1 calc R U . . .
H02H H 0.367964 0.389339 0.962335 0.036 Uiso 1 1 calc R U . . .
H02I H 0.477898 0.386760 0.964145 0.036 Uiso 1 1 calc R U . . .
C027 C 0.4195(2) 0.09465(12) 0.90599(9) 0.0171(7) Uani 1 1 d . . . . .
C028 C 0.6576(2) 0.30251(13) 0.81924(10) 0.0248(8) Uani 1 1 d . . . . .
H028 H 0.673167 0.317850 0.846568 0.030 Uiso 1 1 calc R U . . .
C02A C 0.4671(2) 0.38295(14) 0.62960(10) 0.0239(7) Uani 1 1 d . . . . .
H02J H 0.438701 0.419425 0.629251 0.036 Uiso 1 1 calc R U . . .
H02K H 0.534360 0.386741 0.632583 0.036 Uiso 1 1 calc R U . . .
H02L H 0.448812 0.361797 0.653461 0.036 Uiso 1 1 calc R U . . .
C02B C 0.1173(2) 0.38429(13) 0.50482(9) 0.0201(7) Uani 1 1 d . . . . .
C02C C 0.2910(2) 0.21238(13) 0.55395(10) 0.0227(7) Uani 1 1 d . . . . .
H02M H 0.318062 0.222078 0.582596 0.034 Uiso 1 1 calc R U . . .
H02N H 0.264827 0.245280 0.539492 0.034 Uiso 1 1 calc R U . . .
H02O H 0.338971 0.197108 0.538185 0.034 Uiso 1 1 calc R U . . .
C02D C 0.1707(2) 0.41327(13) 0.68510(10) 0.0258(8) Uani 1 1 d . . . . .
H02P H 0.152625 0.433754 0.660128 0.031 Uiso 1 1 calc R U . . .
C02E C 0.0210(2) 0.23279(13) 0.81275(11) 0.0250(8) Uani 1 1 d . . . . .
H02Q H 0.073316 0.233215 0.796005 0.037 Uiso 1 1 calc R U . . .
H02R H -0.027500 0.257204 0.799712 0.037 Uiso 1 1 calc R U . . .
H02S H -0.003147 0.195348 0.813754 0.037 Uiso 1 1 calc R U . . .
C02F C 0.6617(2) 0.32806(13) 0.78198(10) 0.0239(7) Uani 1 1 d . . . . .
H02T H 0.679355 0.365072 0.778081 0.029 Uiso 1 1 calc R U . . .
C02G C 0.2035(3) 0.43375(13) 0.72309(10) 0.0264(8) Uani 1 1 d . . . . .
H02U H 0.213247 0.471391 0.730016 0.032 Uiso 1 1 calc R U . . .
C02H C 0.1805(2) -0.05675(12) 0.89632(10) 0.0192(7) Uani 1 1 d . . . . .
C02I C 0.1736(2) 0.39671(15) 0.46845(10) 0.0261(8) Uani 1 1 d . . . . .
H02V H 0.208275 0.363900 0.462009 0.039 Uiso 1 1 calc R U . . .
H02W H 0.216722 0.426734 0.476582 0.039 Uiso 1 1 calc R U . . .
H02X H 0.132132 0.407456 0.443403 0.039 Uiso 1 1 calc R U . . .
C02J C 0.4631(2) 0.05704(13) 0.94156(10) 0.0250(8) Uani 1 1 d . . . . .
H02Y H 0.419310 0.051432 0.962317 0.038 Uiso 1 1 calc R U . . .
H H 0.519379 0.074122 0.955424 0.038 Uiso 1 1 calc R U . . .
HA H 0.478310 0.021565 0.929613 0.038 Uiso 1 1 calc R U . . .
C02K C 0.4063(2) 0.36889(13) 0.88495(10) 0.0231(7) Uani 1 1 d . . . . .
H02Z H 0.461315 0.392251 0.887290 0.035 Uiso 1 1 calc R U . . .
HB H 0.351187 0.391885 0.884774 0.035 Uiso 1 1 calc R U . . .
HC H 0.402755 0.347708 0.858642 0.035 Uiso 1 1 calc R U . . .
C02L C 0.3052(2) 0.01611(12) 0.61604(10) 0.0177(7) Uani 1 1 d . . . . .
H02 H 0.319563 -0.017964 0.629733 0.021 Uiso 1 1 calc R U . . .
C02M C 0.4876(2) 0.09856(14) 0.87274(10) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.499831 0.061721 0.862349 0.033 Uiso 1 1 calc R U . . .
HD H 0.545420 0.115008 0.885551 0.033 Uiso 1 1 calc R U . . .
HE H 0.460973 0.121432 0.849109 0.033 Uiso 1 1 calc R U . . .
C02N C 0.0279(2) 0.45442(13) 0.89075(10) 0.0208(7) Uani 1 1 d . . . . .
C02O C 0.4836(2) 0.29757(13) 0.58679(10) 0.0226(7) Uani 1 1 d . . . . .
H5 H 0.467497 0.274477 0.610054 0.034 Uiso 1 1 calc R U . . .
HF H 0.550492 0.303297 0.589698 0.034 Uiso 1 1 calc R U . . .
HG H 0.464092 0.279406 0.559766 0.034 Uiso 1 1 calc R U . . .
C02P C 0.2563(2) 0.06812(12) 0.55489(10) 0.0189(7) Uani 1 1 d . . . . .
H6 H 0.237376 0.069482 0.525337 0.023 Uiso 1 1 calc R U . . .
C02Q C 0.5045(2) 0.13640(14) 0.59400(10) 0.0247(7) Uani 1 1 d . . . . .
H7 H 0.530697 0.153589 0.570230 0.037 Uiso 1 1 calc R U . . .
HH H 0.465971 0.163088 0.606886 0.037 Uiso 1 1 calc R U . . .
HI H 0.466825 0.104792 0.583774 0.037 Uiso 1 1 calc R U . . .
C02R C 0.1226(2) 0.21257(12) 0.88103(10) 0.0216(7) Uani 1 1 d . . . . .
H8 H 0.094313 0.176223 0.882297 0.032 Uiso 1 1 calc R U . . .
HJ H 0.140754 0.226006 0.909803 0.032 Uiso 1 1 calc R U . . .
HK H 0.177205 0.210026 0.865874 0.032 Uiso 1 1 calc R U . . .
C02S C 0.2956(2) -0.03253(13) 0.54425(10) 0.0228(7) Uani 1 1 d . . . . .
C02T C 0.7182(2) 0.25317(13) 0.99287(10) 0.0222(7) Uani 1 1 d . . . . .
C02V C -0.0758(2) 0.45227(14) 0.87723(11) 0.0286(8) Uani 1 1 d . . . . .
H9 H -0.106701 0.480210 0.892708 0.043 Uiso 1 1 calc R U . . .
HL H -0.099365 0.415880 0.883514 0.043 Uiso 1 1 calc R U . . .
HM H -0.087938 0.459359 0.846795 0.043 Uiso 1 1 calc R U . . .
C02W C 0.9288(2) 0.15585(13) 0.63663(12) 0.0289(8) Uani 1 1 d . . . . .
H10 H 0.899152 0.146748 0.608292 0.043 Uiso 1 1 calc R U . . .
HN H 0.912701 0.128072 0.656808 0.043 Uiso 1 1 calc R U . . .
HO H 0.995854 0.156646 0.636402 0.043 Uiso 1 1 calc R U . . .
C02X C 0.2487(2) -0.10016(13) 0.88334(11) 0.0261(8) Uani 1 1 d . . . . .
H11 H 0.311329 -0.090777 0.895728 0.039 Uiso 1 1 calc R U . . .
HP H 0.246274 -0.100996 0.852449 0.039 Uiso 1 1 calc R U . . .
HQ H 0.231898 -0.136302 0.893576 0.039 Uiso 1 1 calc R U . . .
C02Y C 0.1831(3) -0.05648(14) 0.94455(10) 0.0289(8) Uani 1 1 d . . . . .
H12 H 0.164098 -0.092506 0.954149 0.043 Uiso 1 1 calc R U . . .
HR H 0.140956 -0.028285 0.952977 0.043 Uiso 1 1 calc R U . . .
HS H 0.245952 -0.048470 0.957397 0.043 Uiso 1 1 calc R U . . .
C02Z C 0.3183(3) -0.08454(13) 0.57009(11) 0.0295(8) Uani 1 1 d . . . . .
H13 H 0.268536 -0.092207 0.587472 0.044 Uiso 1 1 calc R U . . .
HT H 0.376273 -0.079354 0.588439 0.044 Uiso 1 1 calc R U . . .
HU H 0.324581 -0.115463 0.550943 0.044 Uiso 1 1 calc R U . . .
C030 C 0.9136(2) 0.25394(14) 0.61577(11) 0.0242(7) Uani 1 1 d . . . . .
H03A H 0.979036 0.253031 0.611463 0.036 Uiso 1 1 calc R U . . .
H03B H 0.897535 0.290751 0.624934 0.036 Uiso 1 1 calc R U . . .
H03C H 0.875954 0.244870 0.589192 0.036 Uiso 1 1 calc R U . . .
C031 C 0.0494(2) 0.33746(15) 0.49108(11) 0.0322(9) Uani 1 1 d . . . . .
H03D H 0.012242 0.347518 0.464597 0.048 Uiso 1 1 calc R U . . .
H03E H 0.008883 0.331201 0.513094 0.048 Uiso 1 1 calc R U . . .
H03F H 0.084096 0.303854 0.486799 0.048 Uiso 1 1 calc R U . . .
C032 C 0.6398(2) 0.07497(14) 0.60530(12) 0.0292(8) Uani 1 1 d . . . . .
H03G H 0.600259 0.044120 0.595100 0.044 Uiso 1 1 calc R U . . .
H03H H 0.690383 0.061562 0.625615 0.044 Uiso 1 1 calc R U . . .
H03I H 0.665153 0.092289 0.581364 0.044 Uiso 1 1 calc R U . . .
C035 C -0.0325(2) 0.25157(14) 0.88190(13) 0.0330(9) Uani 1 1 d . . . . .
H03J H -0.079190 0.276751 0.868333 0.049 Uiso 1 1 calc R U . . .
H03K H -0.014845 0.263104 0.911211 0.049 Uiso 1 1 calc R U . . .
H03L H -0.057733 0.214293 0.881566 0.049 Uiso 1 1 calc R U . . .
C036 C 0.0620(3) 0.51150(13) 0.88065(12) 0.0320(9) Uani 1 1 d . . . . .
H03M H 0.052273 0.517537 0.850021 0.048 Uiso 1 1 calc R U . . .
H03N H 0.127914 0.514527 0.890543 0.048 Uiso 1 1 calc R U . . .
H03O H 0.027787 0.539137 0.894880 0.048 Uiso 1 1 calc R U . . .
C038 C 0.0626(3) 0.43581(15) 0.51350(11) 0.0319(9) Uani 1 1 d . . . . .
H03P H 0.105380 0.465643 0.522534 0.048 Uiso 1 1 calc R U . . .
H03Q H 0.023516 0.428108 0.535867 0.048 Uiso 1 1 calc R U . . .
H03R H 0.023775 0.446677 0.487658 0.048 Uiso 1 1 calc R U . . .
C039 C 0.9527(2) 0.22746(17) 0.69168(11) 0.0335(9) Uani 1 1 d . . . . .
H03S H 0.936698 0.202942 0.714127 0.050 Uiso 1 1 calc R U . . .
H03T H 0.939385 0.265486 0.698963 0.050 Uiso 1 1 calc R U . . .
H03U H 1.018524 0.223766 0.688704 0.050 Uiso 1 1 calc R U . . .
C03B C 0.0835(2) -0.07291(13) 0.87740(11) 0.0255(8) Uani 1 1 d . . . . .
H03V H 0.081611 -0.075995 0.846612 0.038 Uiso 1 1 calc R U . . .
H03W H 0.039556 -0.044842 0.884295 0.038 Uiso 1 1 calc R U . . .
H03X H 0.067098 -0.108292 0.889121 0.038 Uiso 1 1 calc R U . . .
C03C C 0.8120(2) 0.27131(18) 0.98093(12) 0.0426(10) Uani 1 1 d . . . . .
H03Y H 0.830355 0.247186 0.958736 0.064 Uiso 1 1 calc R U . . .
HV H 0.857948 0.269212 1.005854 0.064 Uiso 1 1 calc R U . . .
HW H 0.807733 0.309193 0.970532 0.064 Uiso 1 1 calc R U . . .
C03D C 0.2066(3) -0.04331(15) 0.51463(12) 0.0391(10) Uani 1 1 d . . . . .
H03Z H 0.215108 -0.075542 0.497078 0.059 Uiso 1 1 calc R U . . .
HX H 0.192385 -0.011272 0.496428 0.059 Uiso 1 1 calc R U . . .
HY H 0.155624 -0.049974 0.531498 0.059 Uiso 1 1 calc R U . . .
C03F C 0.0462(3) 0.44548(15) 0.93856(10) 0.0323(9) Uani 1 1 d . . . . .
H03 H 0.016507 0.474764 0.953202 0.049 Uiso 1 1 calc R U . . .
HZ H 0.112788 0.446055 0.947273 0.049 Uiso 1 1 calc R U . . .
H17 H 0.020956 0.409894 0.945826 0.049 Uiso 1 1 calc R U . . .
C03G C 0.3751(3) -0.02116(15) 0.51798(12) 0.0381(10) Uani 1 1 d . . . . .
H14 H 0.431498 -0.013633 0.536931 0.057 Uiso 1 1 calc R U . . .
H18 H 0.359967 0.010704 0.499714 0.057 Uiso 1 1 calc R U . . .
H19 H 0.384815 -0.053287 0.500501 0.057 Uiso 1 1 calc R U . . .
C03H C 0.6947(3) 0.28884(16) 1.02942(11) 0.0359(9) Uani 1 1 d . . . . .
H15 H 0.689002 0.327176 1.020185 0.054 Uiso 1 1 calc R U . . .
H20 H 0.743710 0.285721 1.053061 0.054 Uiso 1 1 calc R U . . .
H21 H 0.636164 0.276558 1.038546 0.054 Uiso 1 1 calc R U . . .
C03L C 0.7240(3) 0.19347(16) 1.00797(12) 0.0462(11) Uani 1 1 d . . . . .
H16 H 0.664557 0.182379 1.016773 0.069 Uiso 1 1 calc R U . . .
H22 H 0.772160 0.190072 1.031947 0.069 Uiso 1 1 calc R U . . .
H23 H 0.738967 0.169754 0.984844 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl2 2.7951(8) . ?
Y1 Cl3 2.7851(7) . ?
Y1 Cl1 2.8760(8) . ?
Y1 O1 2.132(2) . ?
Y1 O3 2.139(2) . ?
Y1 O2 2.132(2) . ?
Y2 Cl2 2.8068(7) . ?
Y2 Cl3 2.7815(7) . ?
Y2 Cl1 2.8116(7) . ?
Y2 O6 2.1616(19) . ?
Y2 O5 2.1425(19) . ?
Y2 O4 2.111(2) . ?
O6 C00K 1.339(3) . ?
O5 C00N 1.349(3) . ?
O1 C00U 1.340(3) . ?
O3 C00W 1.345(3) . ?
O4 C018 1.341(3) . ?
O2 C01R 1.335(3) . ?
N00C C00V 1.481(4) . ?
N00C C2 1.321(4) . ?
N00C C02D 1.380(4) . ?
N00E C00Q 1.481(4) . ?
N00E C2 1.319(4) . ?
N00E C02G 1.377(4) . ?
N00F C3 1.321(4) . ?
N00F C01A 1.490(4) . ?
N00F C02F 1.365(4) . ?
N00G C3 1.324(4) . ?
N00G C012 1.484(4) . ?
N00G C028 1.373(4) . ?
N00H C1 1.330(4) . ?
N00H C01T 1.490(4) . ?
N00H C01W 1.370(4) . ?
N00I C1 1.329(4) . ?
N00I C01D 1.374(4) . ?
N00I C01F 1.480(4) . ?
C00K C00L 1.407(4) . ?
C00K C010 1.425(4) . ?
C00L C00Q 1.502(4) . ?
C00L C01M 1.393(4) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.389(4) . ?
C00M C013 1.378(4) . ?
C00N C00R 1.405(4) . ?
C00N C019 1.429(4) . ?
C00P C00U 1.416(4) . ?
C00P C01A 1.498(4) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R C016 1.394(4) . ?
C00R C01F 1.495(4) . ?
C00S C00V 1.500(4) . ?
C00S C00W 1.403(4) . ?
C00S C01N 1.381(4) . ?
C00T H00T 0.9500 . ?
C00T C013 1.397(4) . ?
C00T C01K 1.396(4) . ?
C00U C01K 1.426(4) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00W C01G 1.425(4) . ?
C3 H3 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01G 1.393(4) . ?
C00Y C01V 1.388(4) . ?
C1 H1 0.9500 . ?
C010 C01Z 1.398(4) . ?
C010 C024 1.530(4) . ?
C011 C012 1.499(4) . ?
C011 C015 1.384(4) . ?
C011 C018 1.409(4) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 C01X 1.530(4) . ?
C014 C01E 1.537(4) . ?
C014 C01L 1.530(4) . ?
C014 C021 1.533(4) . ?
C014 C02C 1.533(4) . ?
C015 H015 0.9500 . ?
C015 C01B 1.392(4) . ?
C016 H016 0.9500 . ?
C016 C01O 1.385(4) . ?
C017 H01C 0.9800 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 C01Y 1.540(4) . ?
C018 C01H 1.420(4) . ?
C019 C022 1.390(4) . ?
C019 C027 1.531(4) . ?
C01A H01F 0.9900 . ?
C01A H01G 0.9900 . ?
C01B C01C 1.397(4) . ?
C01B C02T 1.527(4) . ?
C01C H01H 0.9500 . ?
C01C C01H 1.391(4) . ?
C01D H01I 0.9500 . ?
C01D C01W 1.357(4) . ?
C01E C01R 1.421(4) . ?
C01E C02P 1.395(4) . ?
C01F H01J 0.9900 . ?
C01F H01K 0.9900 . ?
C01G C01Y 1.537(4) . ?
C01H C01P 1.534(4) . ?
C01I H01L 0.9800 . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?
C01I C025 1.532(4) . ?
C2 H2 0.9500 . ?
C01K C025 1.530(4) . ?
C01L H01O 0.9800 . ?
C01L H01P 0.9800 . ?
C01L H01Q 0.9800 . ?
C01M H01R 0.9500 . ?
C01M C01S 1.383(4) . ?
C01N H01S 0.9500 . ?
C01N C01V 1.402(4) . ?
C01O C022 1.392(4) . ?
C01O C02H 1.534(4) . ?
C01P C020 1.534(4) . ?
C01P C026 1.534(4) . ?
C01P C02K 1.539(4) . ?
C01Q H01T 0.9800 . ?
C01Q H01U 0.9800 . ?
C01Q H01V 0.9800 . ?
C01Q C027 1.544(4) . ?
C01R C01U 1.402(4) . ?
C01S C01Z 1.398(4) . ?
C01S C02N 1.536(4) . ?
C01T H01W 0.9900 . ?
C01T H01X 0.9900 . ?
C01T C01U 1.497(4) . ?
C01U C02L 1.391(4) . ?
C01V C02B 1.534(4) . ?
C01W H01Y 0.9500 . ?
C01X C02W 1.526(4) . ?
C01X C030 1.531(4) . ?
C01X C039 1.539(4) . ?
C01Y C02A 1.535(4) . ?
C01Y C02O 1.531(4) . ?
C01Z H01Z 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 H022 0.9500 . ?
C023 C02L 1.382(4) . ?
C023 C02P 1.401(4) . ?
C023 C02S 1.533(4) . ?
C024 C02E 1.530(4) . ?
C024 C02R 1.535(4) . ?
C024 C035 1.538(4) . ?
C025 C02Q 1.532(4) . ?
C025 C032 1.538(4) . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 C02J 1.536(4) . ?
C027 C02M 1.536(4) . ?
C028 H028 0.9500 . ?
C028 C02F 1.347(4) . ?
C02A H02J 0.9800 . ?
C02A H02K 0.9800 . ?
C02A H02L 0.9800 . ?
C02B C02I 1.526(4) . ?
C02B C031 1.541(5) . ?
C02B C038 1.530(4) . ?
C02C H02M 0.9800 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02D H02P 0.9500 . ?
C02D C02G 1.345(4) . ?
C02E H02Q 0.9800 . ?
C02E H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02F H02T 0.9500 . ?
C02G H02U 0.9500 . ?
C02H C02X 1.541(4) . ?
C02H C02Y 1.531(4) . ?
C02H C03B 1.525(4) . ?
C02I H02V 0.9800 . ?
C02I H02W 0.9800 . ?
C02I H02X 0.9800 . ?
C02J H02Y 0.9800 . ?
C02J H 0.9800 . ?
C02J HA 0.9800 . ?
C02K H02Z 0.9800 . ?
C02K HB 0.9800 . ?
C02K HC 0.9800 . ?
C02L H02 0.9500 . ?
C02M H4 0.9800 . ?
C02M HD 0.9800 . ?
C02M HE 0.9800 . ?
C02N C02V 1.526(5) . ?
C02N C036 1.524(4) . ?
C02N C03F 1.530(4) . ?
C02O H5 0.9800 . ?
C02O HF 0.9800 . ?
C02O HG 0.9800 . ?
C02P H6 0.9500 . ?
C02Q H7 0.9800 . ?
C02Q HH 0.9800 . ?
C02Q HI 0.9800 . ?
C02R H8 0.9800 . ?
C02R HJ 0.9800 . ?
C02R HK 0.9800 . ?
C02S C02Z 1.526(4) . ?
C02S C03D 1.537(5) . ?
C02S C03G 1.532(5) . ?
C02T C03C 1.527(5) . ?
C02T C03H 1.523(5) . ?
C02T C03L 1.531(5) . ?
C02V H9 0.9800 . ?
C02V HL 0.9800 . ?
C02V HM 0.9800 . ?
C02W H10 0.9800 . ?
C02W HN 0.9800 . ?
C02W HO 0.9800 . ?
C02X H11 0.9800 . ?
C02X HP 0.9800 . ?
C02X HQ 0.9800 . ?
C02Y H12 0.9800 . ?
C02Y HR 0.9800 . ?
C02Y HS 0.9800 . ?
C02Z H13 0.9800 . ?
C02Z HT 0.9800 . ?
C02Z HU 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C035 H03L 0.9800 . ?
C036 H03M 0.9800 . ?
C036 H03N 0.9800 . ?
C036 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C038 H03Q 0.9800 . ?
C038 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C039 H03T 0.9800 . ?
C039 H03U 0.9800 . ?
C03B H03V 0.9800 . ?
C03B H03W 0.9800 . ?
C03B H03X 0.9800 . ?
C03C H03Y 0.9800 . ?
C03C HV 0.9800 . ?
C03C HW 0.9800 . ?
C03D H03Z 0.9800 . ?
C03D HX 0.9800 . ?
C03D HY 0.9800 . ?
C03F H03 0.9800 . ?
C03F HZ 0.9800 . ?
C03F H17 0.9800 . ?
C03G H14 0.9800 . ?
C03G H18 0.9800 . ?
C03G H19 0.9800 . ?
C03H H15 0.9800 . ?
C03H H20 0.9800 . ?
C03H H21 0.9800 . ?
C03L H16 0.9800 . ?
C03L H22 0.9800 . ?
C03L H23 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
Cl2 Y1 Cl1 73.15(2) . . ?
Cl3 Y1 Cl2 76.98(2) . . ?
Cl3 Y1 Cl1 73.87(2) . . ?
O1 Y1 Cl2 155.17(6) . . ?
O1 Y1 Cl3 96.28(6) . . ?
O1 Y1 Cl1 82.02(6) . . ?
O1 Y1 O3 103.11(8) . . ?
O3 Y1 Cl2 99.78(6) . . ?
O3 Y1 Cl3 83.08(6) . . ?
O3 Y1 Cl1 156.85(6) . . ?
O2 Y1 Cl2 82.90(6) . . ?
O2 Y1 Cl3 159.88(6) . . ?
O2 Y1 Cl1 100.44(6) . . ?
O2 Y1 O1 102.08(8) . . ?
O2 Y1 O3 100.49(8) . . ?
Cl2 Y2 Cl1 73.97(2) . . ?
Cl3 Y2 Cl2 76.85(2) . . ?
Cl3 Y2 Cl1 74.94(2) . . ?
O6 Y2 Cl2 81.70(6) . . ?
O6 Y2 Cl3 93.91(5) . . ?
O6 Y2 Cl1 154.92(6) . . ?
O5 Y2 Cl2 96.45(6) . . ?
O5 Y2 Cl3 158.53(6) . . ?
O5 Y2 Cl1 83.61(5) . . ?
O5 Y2 O6 105.41(7) . . ?
O4 Y2 Cl2 161.78(6) . . ?
O4 Y2 Cl3 85.09(6) . . ?
O4 Y2 Cl1 99.18(6) . . ?
O4 Y2 O6 102.19(8) . . ?
O4 Y2 O5 99.57(8) . . ?
Y1 Cl2 Y2 90.98(2) . . ?
Y2 Cl3 Y1 91.72(2) . . ?
Y2 Cl1 Y1 89.23(2) . . ?
C00K O6 Y2 163.53(19) . . ?
C00N O5 Y2 175.00(19) . . ?
C00U O1 Y1 175.08(19) . . ?
C00W O3 Y1 155.95(18) . . ?
C018 O4 Y2 165.52(19) . . ?
C01R O2 Y1 161.81(19) . . ?
C2 N00C C00V 126.0(2) . . ?
C2 N00C C02D 108.1(3) . . ?
C02D N00C C00V 125.9(2) . . ?
C2 N00E C00Q 124.2(2) . . ?
C2 N00E C02G 108.5(3) . . ?
C02G N00E C00Q 127.3(2) . . ?
C3 N00F C01A 124.5(3) . . ?
C3 N00F C02F 108.7(3) . . ?
C02F N00F C01A 126.5(3) . . ?
C3 N00G C012 125.3(2) . . ?
C3 N00G C028 108.2(3) . . ?
C028 N00G C012 126.5(3) . . ?
C1 N00H C01T 124.0(3) . . ?
C1 N00H C01W 108.4(3) . . ?
C01W N00H C01T 127.6(2) . . ?
C1 N00I C01D 109.0(2) . . ?
C1 N00I C01F 124.4(2) . . ?
C01D N00I C01F 125.9(3) . . ?
O6 C00K C00L 119.5(3) . . ?
O6 C00K C010 122.8(3) . . ?
C00L C00K C010 117.7(3) . . ?
C00K C00L C00Q 120.7(3) . . ?
C01M C00L C00K 121.6(3) . . ?
C01M C00L C00Q 117.6(3) . . ?
C00P C00M H00M 118.7 . . ?
C013 C00M H00M 118.7 . . ?
C013 C00M C00P 122.5(3) . . ?
O5 C00N C00R 118.9(3) . . ?
O5 C00N C019 123.1(3) . . ?
C00R C00N C019 118.0(3) . . ?
C00M C00P C00U 121.1(3) . . ?
C00M C00P C01A 118.5(3) . . ?
C00U C00P C01A 120.4(3) . . ?
N00E C00Q C00L 112.1(2) . . ?
N00E C00Q H00A 109.2 . . ?
N00E C00Q H00B 109.2 . . ?
C00L C00Q H00A 109.2 . . ?
C00L C00Q H00B 109.2 . . ?
H00A C00Q H00B 107.9 . . ?
C00N C00R C01F 120.2(3) . . ?
C016 C00R C00N 121.8(3) . . ?
C016 C00R C01F 118.0(3) . . ?
C00W C00S C00V 120.1(3) . . ?
C01N C00S C00V 118.8(3) . . ?
C01N C00S C00W 121.1(3) . . ?
C013 C00T H00T 117.4 . . ?
C01K C00T H00T 117.4 . . ?
C01K C00T C013 125.3(3) . . ?
O1 C00U C00P 119.1(3) . . ?
O1 C00U C01K 123.0(3) . . ?
C00P C00U C01K 118.0(3) . . ?
N00C C00V C00S 110.5(2) . . ?
N00C C00V H00C 109.5 . . ?
N00C C00V H00D 109.5 . . ?
C00S C00V H00C 109.5 . . ?
C00S C00V H00D 109.5 . . ?
H00C C00V H00D 108.1 . . ?
O3 C00W C00S 119.2(3) . . ?
O3 C00W C01G 122.9(3) . . ?
C00S C00W C01G 117.9(3) . . ?
N00F C3 N00G 108.9(3) . . ?
N00F C3 H3 125.6 . . ?
N00G C3 H3 125.6 . . ?
C01G C00Y H00Y 117.8 . . ?
C01V C00Y H00Y 117.8 . . ?
C01V C00Y C01G 124.5(3) . . ?
N00H C1 H1 125.7 . . ?
N00I C1 N00H 108.6(3) . . ?
N00I C1 H1 125.7 . . ?
C00K C010 C024 122.4(3) . . ?
C01Z C010 C00K 117.8(3) . . ?
C01Z C010 C024 119.7(3) . . ?
C015 C011 C012 119.4(3) . . ?
C015 C011 C018 121.1(3) . . ?
C018 C011 C012 119.4(3) . . ?
N00G C012 C011 110.7(2) . . ?
N00G C012 H01A 109.5 . . ?
N00G C012 H01B 109.5 . . ?
C011 C012 H01A 109.5 . . ?
C011 C012 H01B 109.5 . . ?
H01A C012 H01B 108.1 . . ?
C00M C013 C00T 115.7(3) . . ?
C00M C013 C01X 121.5(3) . . ?
C00T C013 C01X 122.7(3) . . ?
C01L C014 C01E 108.9(2) . . ?
C01L C014 C021 106.8(3) . . ?
C01L C014 C02C 110.4(3) . . ?
C021 C014 C01E 112.2(2) . . ?
C02C C014 C01E 111.0(3) . . ?
C02C C014 C021 107.5(3) . . ?
C011 C015 H015 119.0 . . ?
C011 C015 C01B 122.0(3) . . ?
C01B C015 H015 119.0 . . ?
C00R C016 H016 119.2 . . ?
C01O C016 C00R 121.5(3) . . ?
C01O C016 H016 119.2 . . ?
H01C C017 H01D 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C01Y C017 H01C 109.5 . . ?
C01Y C017 H01D 109.5 . . ?
C01Y C017 H01E 109.5 . . ?
O4 C018 C011 118.8(3) . . ?
O4 C018 C01H 123.0(3) . . ?
C011 C018 C01H 118.2(3) . . ?
C00N C019 C027 122.6(3) . . ?
C022 C019 C00N 117.1(3) . . ?
C022 C019 C027 120.3(3) . . ?
N00F C01A C00P 111.2(2) . . ?
N00F C01A H01F 109.4 . . ?
N00F C01A H01G 109.4 . . ?
C00P C01A H01F 109.4 . . ?
C00P C01A H01G 109.4 . . ?
H01F C01A H01G 108.0 . . ?
C015 C01B C01C 115.6(3) . . ?
C015 C01B C02T 120.9(3) . . ?
C01C C01B C02T 123.5(3) . . ?
C01B C01C H01H 117.5 . . ?
C01H C01C C01B 125.0(3) . . ?
C01H C01C H01H 117.5 . . ?
N00I C01D H01I 126.8 . . ?
C01W C01D N00I 106.4(3) . . ?
C01W C01D H01I 126.8 . . ?
C01R C01E C014 121.7(3) . . ?
C02P C01E C014 120.6(3) . . ?
C02P C01E C01R 117.7(3) . . ?
N00I C01F C00R 111.8(2) . . ?
N00I C01F H01J 109.3 . . ?
N00I C01F H01K 109.3 . . ?
C00R C01F H01J 109.3 . . ?
C00R C01F H01K 109.3 . . ?
H01J C01F H01K 107.9 . . ?
C00W C01G C01Y 122.0(3) . . ?
C00Y C01G C00W 117.4(3) . . ?
C00Y C01G C01Y 120.6(3) . . ?
C018 C01H C01P 122.1(3) . . ?
C01C C01H C018 117.4(3) . . ?
C01C C01H C01P 120.5(3) . . ?
H01L C01I H01M 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 109.5 . . ?
C025 C01I H01L 109.5 . . ?
C025 C01I H01M 109.5 . . ?
C025 C01I H01N 109.5 . . ?
N00C C2 H2 125.4 . . ?
N00E C2 N00C 109.3(3) . . ?
N00E C2 H2 125.4 . . ?
C00T C01K C00U 117.4(3) . . ?
C00T C01K C025 119.9(3) . . ?
C00U C01K C025 122.7(3) . . ?
C014 C01L H01O 109.5 . . ?
C014 C01L H01P 109.5 . . ?
C014 C01L H01Q 109.5 . . ?
H01O C01L H01P 109.5 . . ?
H01O C01L H01Q 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
C00L C01M H01R 119.2 . . ?
C01S C01M C00L 121.7(3) . . ?
C01S C01M H01R 119.2 . . ?
C00S C01N H01S 119.2 . . ?
C00S C01N C01V 121.5(3) . . ?
C01V C01N H01S 119.2 . . ?
C016 C01O C022 115.8(3) . . ?
C016 C01O C02H 123.6(3) . . ?
C022 C01O C02H 120.6(3) . . ?
C01H C01P C02K 108.6(2) . . ?
C020 C01P C01H 110.8(3) . . ?
C020 C01P C026 107.6(3) . . ?
C020 C01P C02K 110.1(3) . . ?
C026 C01P C01H 112.7(3) . . ?
C026 C01P C02K 106.9(3) . . ?
H01T C01Q H01U 109.5 . . ?
H01T C01Q H01V 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
C027 C01Q H01T 109.5 . . ?
C027 C01Q H01U 109.5 . . ?
C027 C01Q H01V 109.5 . . ?
O2 C01R C01E 123.7(3) . . ?
O2 C01R C01U 119.0(3) . . ?
C01U C01R C01E 117.3(3) . . ?
C01M C01S C01Z 116.3(3) . . ?
C01M C01S C02N 124.3(3) . . ?
C01Z C01S C02N 119.4(3) . . ?
N00H C01T H01W 109.4 . . ?
N00H C01T H01X 109.4 . . ?
N00H C01T C01U 111.2(2) . . ?
H01W C01T H01X 108.0 . . ?
C01U C01T H01W 109.4 . . ?
C01U C01T H01X 109.4 . . ?
C01R C01U C01T 119.7(3) . . ?
C02L C01U C01R 121.8(3) . . ?
C02L C01U C01T 118.6(3) . . ?
C00Y C01V C01N 116.0(3) . . ?
C00Y C01V C02B 124.3(3) . . ?
C01N C01V C02B 119.7(3) . . ?
N00H C01W H01Y 126.2 . . ?
C01D C01W N00H 107.6(3) . . ?
C01D C01W H01Y 126.2 . . ?
C013 C01X C030 109.6(2) . . ?
C013 C01X C039 110.0(3) . . ?
C02W C01X C013 111.9(3) . . ?
C02W C01X C030 108.7(3) . . ?
C02W C01X C039 107.3(3) . . ?
C030 C01X C039 109.3(3) . . ?
C01G C01Y C017 112.0(3) . . ?
C02A C01Y C017 107.1(3) . . ?
C02A C01Y C01G 108.2(3) . . ?
C02O C01Y C017 107.0(3) . . ?
C02O C01Y C01G 112.3(2) . . ?
C02O C01Y C02A 110.2(3) . . ?
C010 C01Z C01S 124.5(3) . . ?
C010 C01Z H01Z 117.7 . . ?
C01S C01Z H01Z 117.7 . . ?
C01P C020 H02A 109.5 . . ?
C01P C020 H02B 109.5 . . ?
C01P 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 . . ?
C019 C022 C01O 125.7(3) . . ?
C019 C022 H022 117.1 . . ?
C01O C022 H022 117.1 . . ?
C02L C023 C02P 116.3(3) . . ?
C02L C023 C02S 123.1(3) . . ?
C02P C023 C02S 120.7(3) . . ?
C010 C024 C02E 107.8(2) . . ?
C010 C024 C02R 111.8(3) . . ?
C010 C024 C035 112.7(3) . . ?
C02E C024 C02R 111.5(3) . . ?
C02E C024 C035 106.7(3) . . ?
C02R C024 C035 106.2(3) . . ?
C01I C025 C032 106.1(3) . . ?
C01K C025 C01I 109.8(2) . . ?
C01K C025 C02Q 110.0(3) . . ?
C01K C025 C032 113.0(3) . . ?
C02Q C025 C01I 110.7(3) . . ?
C02Q C025 C032 107.2(3) . . ?
C01P C026 H02G 109.5 . . ?
C01P C026 H02H 109.5 . . ?
C01P C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C019 C027 C01Q 109.9(3) . . ?
C019 C027 C02J 112.9(3) . . ?
C019 C027 C02M 109.1(2) . . ?
C02J C027 C01Q 106.8(3) . . ?
C02M C027 C01Q 110.7(3) . . ?
C02M C027 C02J 107.4(3) . . ?
N00G C028 H028 126.5 . . ?
C02F C028 N00G 107.1(3) . . ?
C02F C028 H028 126.5 . . ?
C01Y C02A H02J 109.5 . . ?
C01Y C02A H02K 109.5 . . ?
C01Y C02A H02L 109.5 . . ?
H02J C02A H02K 109.5 . . ?
H02J C02A H02L 109.5 . . ?
H02K C02A H02L 109.5 . . ?
C01V C02B C031 109.2(3) . . ?
C02I C02B C01V 112.2(3) . . ?
C02I C02B C031 108.4(3) . . ?
C02I C02B C038 108.2(3) . . ?
C038 C02B C01V 109.7(3) . . ?
C038 C02B C031 109.1(3) . . ?
C014 C02C H02M 109.5 . . ?
C014 C02C H02N 109.5 . . ?
C014 C02C H02O 109.5 . . ?
H02M C02C H02N 109.5 . . ?
H02M C02C H02O 109.5 . . ?
H02N C02C H02O 109.5 . . ?
N00C C02D H02P 126.4 . . ?
C02G C02D N00C 107.2(3) . . ?
C02G C02D H02P 126.4 . . ?
C024 C02E H02Q 109.5 . . ?
C024 C02E H02R 109.5 . . ?
C024 C02E H02S 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
H02Q C02E H02S 109.5 . . ?
H02R C02E H02S 109.5 . . ?
N00F C02F H02T 126.4 . . ?
C028 C02F N00F 107.1(3) . . ?
C028 C02F H02T 126.4 . . ?
N00E C02G H02U 126.5 . . ?
C02D C02G N00E 106.9(3) . . ?
C02D C02G H02U 126.5 . . ?
C01O C02H C02X 108.7(3) . . ?
C02Y C02H C01O 110.0(2) . . ?
C02Y C02H C02X 109.2(3) . . ?
C03B C02H C01O 112.3(3) . . ?
C03B C02H C02X 108.4(3) . . ?
C03B C02H C02Y 108.2(3) . . ?
C02B C02I H02V 109.5 . . ?
C02B C02I H02W 109.5 . . ?
C02B C02I H02X 109.5 . . ?
H02V C02I H02W 109.5 . . ?
H02V C02I H02X 109.5 . . ?
H02W C02I H02X 109.5 . . ?
C027 C02J H02Y 109.5 . . ?
C027 C02J H 109.5 . . ?
C027 C02J HA 109.5 . . ?
H02Y C02J H 109.5 . . ?
H02Y C02J HA 109.5 . . ?
H C02J HA 109.5 . . ?
C01P C02K H02Z 109.5 . . ?
C01P C02K HB 109.5 . . ?
C01P C02K HC 109.5 . . ?
H02Z C02K HB 109.5 . . ?
H02Z C02K HC 109.5 . . ?
HB C02K HC 109.5 . . ?
C01U C02L H02 119.4 . . ?
C023 C02L C01U 121.3(3) . . ?
C023 C02L H02 119.4 . . ?
C027 C02M H4 109.5 . . ?
C027 C02M HD 109.5 . . ?
C027 C02M HE 109.5 . . ?
H4 C02M HD 109.5 . . ?
H4 C02M HE 109.5 . . ?
HD C02M HE 109.5 . . ?
C02V C02N C01S 110.2(3) . . ?
C02V C02N C03F 109.2(3) . . ?
C036 C02N C01S 111.8(3) . . ?
C036 C02N C02V 108.0(3) . . ?
C036 C02N C03F 108.4(3) . . ?
C03F C02N C01S 109.2(3) . . ?
C01Y C02O H5 109.5 . . ?
C01Y C02O HF 109.5 . . ?
C01Y C02O HG 109.5 . . ?
H5 C02O HF 109.5 . . ?
H5 C02O HG 109.5 . . ?
HF C02O HG 109.5 . . ?
C01E C02P C023 124.3(3) . . ?
C01E C02P H6 117.9 . . ?
C023 C02P H6 117.9 . . ?
C025 C02Q H7 109.5 . . ?
C025 C02Q HH 109.5 . . ?
C025 C02Q HI 109.5 . . ?
H7 C02Q HH 109.5 . . ?
H7 C02Q HI 109.5 . . ?
HH C02Q HI 109.5 . . ?
C024 C02R H8 109.5 . . ?
C024 C02R HJ 109.5 . . ?
C024 C02R HK 109.5 . . ?
H8 C02R HJ 109.5 . . ?
H8 C02R HK 109.5 . . ?
HJ C02R HK 109.5 . . ?
C023 C02S C03D 111.1(3) . . ?
C02Z C02S C023 111.9(3) . . ?
C02Z C02S C03D 107.7(3) . . ?
C02Z C02S C03G 108.2(3) . . ?
C03G C02S C023 108.2(3) . . ?
C03G C02S C03D 109.6(3) . . ?
C01B C02T C03L 108.9(3) . . ?
C03C C02T C01B 110.1(3) . . ?
C03C C02T C03L 109.6(3) . . ?
C03H C02T C01B 111.9(3) . . ?
C03H C02T C03C 108.2(3) . . ?
C03H C02T C03L 108.1(3) . . ?
C02N C02V H9 109.5 . . ?
C02N C02V HL 109.5 . . ?
C02N C02V HM 109.5 . . ?
H9 C02V HL 109.5 . . ?
H9 C02V HM 109.5 . . ?
HL C02V HM 109.5 . . ?
C01X C02W H10 109.5 . . ?
C01X C02W HN 109.5 . . ?
C01X C02W HO 109.5 . . ?
H10 C02W HN 109.5 . . ?
H10 C02W HO 109.5 . . ?
HN C02W HO 109.5 . . ?
C02H C02X H11 109.5 . . ?
C02H C02X HP 109.5 . . ?
C02H C02X HQ 109.5 . . ?
H11 C02X HP 109.5 . . ?
H11 C02X HQ 109.5 . . ?
HP C02X HQ 109.5 . . ?
C02H C02Y H12 109.5 . . ?
C02H C02Y HR 109.5 . . ?
C02H C02Y HS 109.5 . . ?
H12 C02Y HR 109.5 . . ?
H12 C02Y HS 109.5 . . ?
HR C02Y HS 109.5 . . ?
C02S C02Z H13 109.5 . . ?
C02S C02Z HT 109.5 . . ?
C02S C02Z HU 109.5 . . ?
H13 C02Z HT 109.5 . . ?
H13 C02Z HU 109.5 . . ?
HT C02Z HU 109.5 . . ?
C01X C030 H03A 109.5 . . ?
C01X C030 H03B 109.5 . . ?
C01X C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02B C031 H03D 109.5 . . ?
C02B C031 H03E 109.5 . . ?
C02B C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C025 C032 H03G 109.5 . . ?
C025 C032 H03H 109.5 . . ?
C025 C032 H03I 109.5 . . ?
H03G C032 H03H 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C024 C035 H03J 109.5 . . ?
C024 C035 H03K 109.5 . . ?
C024 C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
C02N C036 H03M 109.5 . . ?
C02N C036 H03N 109.5 . . ?
C02N C036 H03O 109.5 . . ?
H03M C036 H03N 109.5 . . ?
H03M C036 H03O 109.5 . . ?
H03N C036 H03O 109.5 . . ?
C02B C038 H03P 109.5 . . ?
C02B C038 H03Q 109.5 . . ?
C02B C038 H03R 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
H03P C038 H03R 109.5 . . ?
H03Q C038 H03R 109.5 . . ?
C01X C039 H03S 109.5 . . ?
C01X C039 H03T 109.5 . . ?
C01X C039 H03U 109.5 . . ?
H03S C039 H03T 109.5 . . ?
H03S C039 H03U 109.5 . . ?
H03T C039 H03U 109.5 . . ?
C02H C03B H03V 109.5 . . ?
C02H C03B H03W 109.5 . . ?
C02H C03B H03X 109.5 . . ?
H03V C03B H03W 109.5 . . ?
H03V C03B H03X 109.5 . . ?
H03W C03B H03X 109.5 . . ?
C02T C03C H03Y 109.5 . . ?
C02T C03C HV 109.5 . . ?
C02T C03C HW 109.5 . . ?
H03Y C03C HV 109.5 . . ?
H03Y C03C HW 109.5 . . ?
HV C03C HW 109.5 . . ?
C02S C03D H03Z 109.5 . . ?
C02S C03D HX 109.5 . . ?
C02S C03D HY 109.5 . . ?
H03Z C03D HX 109.5 . . ?
H03Z C03D HY 109.5 . . ?
HX C03D HY 109.5 . . ?
C02N C03F H03 109.5 . . ?
C02N C03F HZ 109.5 . . ?
C02N C03F H17 109.5 . . ?
H03 C03F HZ 109.5 . . ?
H03 C03F H17 109.5 . . ?
HZ C03F H17 109.5 . . ?
C02S C03G H14 109.5 . . ?
C02S C03G H18 109.5 . . ?
C02S C03G H19 109.5 . . ?
H14 C03G H18 109.5 . . ?
H14 C03G H19 109.5 . . ?
H18 C03G H19 109.5 . . ?
C02T C03H H15 109.5 . . ?
C02T C03H H20 109.5 . . ?
C02T C03H H21 109.5 . . ?
H15 C03H H20 109.5 . . ?
H15 C03H H21 109.5 . . ?
H20 C03H H21 109.5 . . ?
C02T C03L H16 109.5 . . ?
C02T C03L H22 109.5 . . ?
C02T C03L H23 109.5 . . ?
H16 C03L H22 109.5 . . ?
H16 C03L H23 109.5 . . ?
H22 C03L H23 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
Y1 O3 C00W C00S 74.5(5) . . . . ?
Y1 O3 C00W C01G -106.6(5) . . . . ?
Y1 O2 C01R C01E -118.5(5) . . . . ?
Y1 O2 C01R C01U 63.1(7) . . . . ?
Y2 O6 C00K C00L 70.3(7) . . . . ?
Y2 O6 C00K C010 -110.0(6) . . . . ?
Y2 O4 C018 C011 74.1(8) . . . . ?
Y2 O4 C018 C01H -106.6(7) . . . . ?
O6 C00K C00L C00Q 9.0(4) . . . . ?
O6 C00K C00L C01M -173.6(3) . . . . ?
O6 C00K C010 C01Z 173.0(3) . . . . ?
O6 C00K C010 C024 -11.0(4) . . . . ?
O5 C00N C00R C016 179.1(3) . . . . ?
O5 C00N C00R C01F 1.7(4) . . . . ?
O5 C00N C019 C022 -176.8(3) . . . . ?
O5 C00N C019 C027 2.5(4) . . . . ?
O1 C00U C01K C00T -177.8(3) . . . . ?
O1 C00U C01K C025 1.0(4) . . . . ?
O3 C00W C01G C00Y 167.7(3) . . . . ?
O3 C00W C01G C01Y -13.8(4) . . . . ?
O4 C018 C01H C01C 171.9(3) . . . . ?
O4 C018 C01H C01P -9.6(4) . . . . ?
O2 C01R C01U C01T 9.7(4) . . . . ?
O2 C01R C01U C02L -169.1(3) . . . . ?
N00C C02D C02G N00E -0.3(4) . . . . ?
N00G C028 C02F N00F -1.5(4) . . . . ?
N00H C01T C01U C01R 70.0(4) . . . . ?
N00H C01T C01U C02L -111.1(3) . . . . ?
N00I C01D C01W N00H -0.5(3) . . . . ?
C00K C00L C00Q N00E 80.9(3) . . . . ?
C00K C00L C01M C01S -1.4(5) . . . . ?
C00K C010 C01Z C01S 3.0(5) . . . . ?
C00K C010 C024 C02E -58.9(4) . . . . ?
C00K C010 C024 C02R 64.0(4) . . . . ?
C00K C010 C024 C035 -176.4(3) . . . . ?
C00L C00K C010 C01Z -7.3(4) . . . . ?
C00L C00K C010 C024 168.8(3) . . . . ?
C00L C01M C01S C01Z -3.0(4) . . . . ?
C00L C01M C01S C02N 177.2(3) . . . . ?
C00M C00P C00U O1 179.0(3) . . . . ?
C00M C00P C00U C01K -0.8(4) . . . . ?
C00M C00P C01A N00F -87.0(3) . . . . ?
C00M C013 C01X C02W 167.3(3) . . . . ?
C00M C013 C01X C030 -72.1(4) . . . . ?
C00M C013 C01X C039 48.1(4) . . . . ?
C00N C00R C016 C01O -2.7(4) . . . . ?
C00N C00R C01F N00I 88.1(3) . . . . ?
C00N C019 C022 C01O -2.1(4) . . . . ?
C00N C019 C027 C01Q 58.4(4) . . . . ?
C00N C019 C027 C02J 177.5(3) . . . . ?
C00N C019 C027 C02M -63.1(4) . . . . ?
C00P C00M C013 C00T 2.2(4) . . . . ?
C00P C00M C013 C01X -178.9(3) . . . . ?
C00P C00U C01K C00T 2.0(4) . . . . ?
C00P C00U C01K C025 -179.2(3) . . . . ?
C00Q N00E C2 N00C -177.1(3) . . . . ?
C00Q N00E C02G C02D 177.4(3) . . . . ?
C00Q C00L C01M C01S 176.0(3) . . . . ?
C00R C00N C019 C022 1.5(4) . . . . ?
C00R C00N C019 C027 -179.2(3) . . . . ?
C00R C016 C01O C022 2.1(4) . . . . ?
C00R C016 C01O C02H -176.3(3) . . . . ?
C00S C00W C01G C00Y -13.3(4) . . . . ?
C00S C00W C01G C01Y 165.2(3) . . . . ?
C00S C01N C01V C00Y -6.6(4) . . . . ?
C00S C01N C01V C02B 173.7(3) . . . . ?
C00T C013 C01X C02W -13.8(4) . . . . ?
C00T C013 C01X C030 106.8(3) . . . . ?
C00T C013 C01X C039 -133.1(3) . . . . ?
C00T C01K C025 C01I 117.2(3) . . . . ?
C00T C01K C025 C02Q -120.8(3) . . . . ?
C00T C01K C025 C032 -1.0(4) . . . . ?
C00U C00P C01A N00F 90.5(3) . . . . ?
C00U C01K C025 C01I -61.5(4) . . . . ?
C00U C01K C025 C02Q 60.5(4) . . . . ?
C00U C01K C025 C032 -179.8(3) . . . . ?
C00V N00C C2 N00E 176.4(3) . . . . ?
C00V N00C C02D C02G -176.5(3) . . . . ?
C00V C00S C00W O3 12.4(4) . . . . ?
C00V C00S C00W C01G -166.6(3) . . . . ?
C00V C00S C01N C01V 176.8(3) . . . . ?
C00W C00S C00V N00C 69.5(3) . . . . ?
C00W C00S C01N C01V -2.2(4) . . . . ?
C00W C01G C01Y C017 -171.2(3) . . . . ?
C00W C01G C01Y C02A -53.4(4) . . . . ?
C00W C01G C01Y C02O 68.4(4) . . . . ?
C3 N00F C01A C00P -46.9(4) . . . . ?
C3 N00F C02F C028 1.6(4) . . . . ?
C3 N00G C012 C011 -154.7(3) . . . . ?
C3 N00G C028 C02F 0.9(4) . . . . ?
C00Y C01G C01Y C017 7.3(4) . . . . ?
C00Y C01G C01Y C02A 125.1(3) . . . . ?
C00Y C01G C01Y C02O -113.1(3) . . . . ?
C00Y C01V C02B C02I 3.8(4) . . . . ?
C00Y C01V C02B C031 124.1(3) . . . . ?
C00Y C01V C02B C038 -116.4(3) . . . . ?
C1 N00H C01T C01U -166.7(3) . . . . ?
C1 N00H C01W C01D -0.3(3) . . . . ?
C1 N00I C01D C01W 1.1(3) . . . . ?
C1 N00I C01F C00R -40.9(4) . . . . ?
C010 C00K C00L C00Q -170.7(3) . . . . ?
C010 C00K C00L C01M 6.7(4) . . . . ?
C011 C015 C01B C01C -3.2(4) . . . . ?
C011 C015 C01B C02T 176.7(3) . . . . ?
C011 C018 C01H C01C -8.8(4) . . . . ?
C011 C018 C01H C01P 169.8(3) . . . . ?
C012 N00G C3 N00F -179.8(3) . . . . ?
C012 N00G C028 C02F -179.2(3) . . . . ?
C012 C011 C015 C01B 174.8(3) . . . . ?
C012 C011 C018 O4 10.7(4) . . . . ?
C012 C011 C018 C01H -168.7(3) . . . . ?
C013 C00M C00P C00U -1.4(5) . . . . ?
C013 C00M C00P C01A 176.1(3) . . . . ?
C013 C00T C01K C00U -1.2(4) . . . . ?
C013 C00T C01K C025 180.0(3) . . . . ?
C014 C01E C01R O2 -11.1(4) . . . . ?
C014 C01E C01R C01U 167.3(3) . . . . ?
C014 C01E C02P C023 -175.5(3) . . . . ?
C015 C011 C012 N00G -105.2(3) . . . . ?
C015 C011 C018 O4 -173.1(3) . . . . ?
C015 C011 C018 C01H 7.5(4) . . . . ?
C015 C01B C01C C01H 1.6(5) . . . . ?
C015 C01B C02T C03C 55.1(4) . . . . ?
C015 C01B C02T C03H 175.5(3) . . . . ?
C015 C01B C02T C03L -65.0(4) . . . . ?
C016 C00R C01F N00I -89.3(3) . . . . ?
C016 C01O C022 C019 0.3(4) . . . . ?
C016 C01O C02H C02X 113.8(3) . . . . ?
C016 C01O C02H C02Y -126.6(3) . . . . ?
C016 C01O C02H C03B -6.1(4) . . . . ?
C018 C011 C012 N00G 71.0(3) . . . . ?
C018 C011 C015 C01B -1.4(5) . . . . ?
C018 C01H C01P C020 66.5(4) . . . . ?
C018 C01H C01P C026 -172.8(3) . . . . ?
C018 C01H C01P C02K -54.5(4) . . . . ?
C019 C00N C00R C016 0.8(4) . . . . ?
C019 C00N C00R C01F -176.6(3) . . . . ?
C01A N00F C3 N00G -175.2(3) . . . . ?
C01A N00F C02F C028 175.6(3) . . . . ?
C01A C00P C00U O1 1.6(4) . . . . ?
C01A C00P C00U C01K -178.3(3) . . . . ?
C01B C01C C01H C018 4.4(4) . . . . ?
C01B C01C C01H C01P -174.1(3) . . . . ?
C01C C01B C02T C03C -125.1(3) . . . . ?
C01C C01B C02T C03H -4.7(4) . . . . ?
C01C C01B C02T C03L 114.8(3) . . . . ?
C01C C01H C01P C020 -115.0(3) . . . . ?
C01C C01H C01P C026 5.7(4) . . . . ?
C01C C01H C01P C02K 124.0(3) . . . . ?
C01D N00I C1 N00H -1.3(3) . . . . ?
C01D N00I C01F C00R 149.9(3) . . . . ?
C01E C01R C01U C01T -168.8(3) . . . . ?
C01E C01R C01U C02L 12.4(4) . . . . ?
C01F N00I C1 N00H -172.1(2) . . . . ?
C01F N00I C01D C01W 171.7(3) . . . . ?
C01F C00R C016 C01O 174.7(3) . . . . ?
C01G C00Y C01V C01N 5.3(4) . . . . ?
C01G C00Y C01V C02B -175.0(3) . . . . ?
C2 N00C C00V C00S -129.6(3) . . . . ?
C2 N00C C02D C02G 0.7(4) . . . . ?
C2 N00E C00Q C00L -71.8(4) . . . . ?
C2 N00E C02G C02D -0.2(4) . . . . ?
C01K C00T C013 C00M -0.9(4) . . . . ?
C01K C00T C013 C01X -179.8(3) . . . . ?
C01L C014 C01E C01R -54.2(4) . . . . ?
C01L C014 C01E C02P 125.9(3) . . . . ?
C01M C00L C00Q N00E -96.6(3) . . . . ?
C01M C01S C01Z C010 2.2(5) . . . . ?
C01M C01S C02N C02V 122.1(3) . . . . ?
C01M C01S C02N C036 1.9(4) . . . . ?
C01M C01S C02N C03F -118.0(3) . . . . ?
C01N C00S C00V N00C -109.5(3) . . . . ?
C01N C00S C00W O3 -168.5(3) . . . . ?
C01N C00S C00W C01G 12.4(4) . . . . ?
C01N C01V C02B C02I -176.5(3) . . . . ?
C01N C01V C02B C031 -56.2(4) . . . . ?
C01N C01V C02B C038 63.3(4) . . . . ?
C01R C01E C02P C023 4.6(5) . . . . ?
C01R C01U C02L C023 -3.1(5) . . . . ?
C01T N00H C1 N00I -178.2(2) . . . . ?
C01T N00H C01W C01D 178.9(3) . . . . ?
C01T C01U C02L C023 178.1(3) . . . . ?
C01V C00Y C01G C00W 4.7(4) . . . . ?
C01V C00Y C01G C01Y -173.9(3) . . . . ?
C01W N00H C1 N00I 1.0(3) . . . . ?
C01W N00H C01T C01U 14.2(4) . . . . ?
C01Z C010 C024 C02E 117.0(3) . . . . ?
C01Z C010 C024 C02R -120.0(3) . . . . ?
C01Z C010 C024 C035 -0.5(4) . . . . ?
C01Z C01S C02N C02V -57.7(4) . . . . ?
C01Z C01S C02N C036 -177.8(3) . . . . ?
C01Z C01S C02N C03F 62.3(4) . . . . ?
C021 C014 C01E C01R -172.2(3) . . . . ?
C021 C014 C01E C02P 7.9(4) . . . . ?
C022 C019 C027 C01Q -122.4(3) . . . . ?
C022 C019 C027 C02J -3.2(4) . . . . ?
C022 C019 C027 C02M 116.2(3) . . . . ?
C022 C01O C02H C02X -64.5(4) . . . . ?
C022 C01O C02H C02Y 55.0(4) . . . . ?
C022 C01O C02H C03B 175.5(3) . . . . ?
C024 C010 C01Z C01S -173.1(3) . . . . ?
C027 C019 C022 C01O 178.6(3) . . . . ?
C028 N00G C3 N00F 0.0(3) . . . . ?
C028 N00G C012 C011 25.5(4) . . . . ?
C02C C014 C01E C01R 67.6(4) . . . . ?
C02C C014 C01E C02P -112.3(3) . . . . ?
C02D N00C C00V C00S 47.1(4) . . . . ?
C02D N00C C2 N00E -0.8(3) . . . . ?
C02F N00F C3 N00G -1.0(4) . . . . ?
C02F N00F C01A C00P 140.0(3) . . . . ?
C02G N00E C00Q C00L 110.9(3) . . . . ?
C02G N00E C2 N00C 0.6(3) . . . . ?
C02H C01O C022 C019 178.7(3) . . . . ?
C02L C023 C02P C01E 4.6(5) . . . . ?
C02L C023 C02S C02Z 7.8(4) . . . . ?
C02L C023 C02S C03D 128.2(3) . . . . ?
C02L C023 C02S C03G -111.4(4) . . . . ?
C02N C01S C01Z C010 -178.0(3) . . . . ?
C02P C01E C01R O2 168.8(3) . . . . ?
C02P C01E C01R C01U -12.8(4) . . . . ?
C02P C023 C02L C01U -5.4(5) . . . . ?
C02P C023 C02S C02Z -174.6(3) . . . . ?
C02P C023 C02S C03D -54.2(4) . . . . ?
C02P C023 C02S C03G 66.2(4) . . . . ?
C02S C023 C02L C01U 172.2(3) . . . . ?
C02S C023 C02P C01E -173.1(3) . . . . ?
C02T C01B C01C C01H -178.2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 624 electrons were 
found in a volume of 2654Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.155[C4H8O] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.204 -0.382 0.250 1220.7 312.4 '8 THF'
2 -0.604 -0.840 0.750 1220.7 311.5 '8 THF'
3 -0.030 0.111 0.531 37.2 0.0 ?
4 -0.030 0.389 0.031 37.2 0.0 ?
5 0.030 0.611 0.969 37.2 0.0 ?
6 0.030 0.889 0.469 37.2 0.0 ?
7 0.274 0.032 0.426 15.7 0.0 ?
8 0.274 0.468 0.926 15.7 0.0 ?
9 0.726 0.532 0.074 15.7 0.0 ?
10 0.726 0.968 0.574 15.7 0.0 ?

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

data_mo_b210422d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174085'
loop_
_audit_author_name
_audit_author_address
'Shi kai'
;Soochow University
China
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H141 Cl3 N6 O6 Sm2'
_chemical_formula_sum            'C123 H189 Cl3 N6 O12 Sm2'
_chemical_formula_weight         2350.84
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6620(7)
_cell_length_b                   24.4805(11)
_cell_length_c                   31.8820(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.6340(10)
_cell_angle_gamma                90
_cell_volume                     11366.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.7597.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            303288
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20290
_reflns_number_total             26067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         26067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+18.8385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01F(H01F,H01G), C01H(H01H,H01I), C01Q(H01W,H01X), C01U(H01Y,
 H), C022(H02D,H02E)
1.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00R(H00R), C2(H2), C3(H3), C00Y(H00Y), C016(H016),
 C1(H1), C01I(H01J), C01K(H01N), C01N(H01R), C01P(H01V), C01V(H01Z), C01Y(H5),
 C026(H026), C027(H027), C029(H029), C02O(H8), C4(H4A), C035(H035), C036(H036)
1.c Idealised Me refined as rotating group:
 C01E(H01C,H01D,H01E), C01J(H01K,H01L,H01M), C01M(H01O,H01P,H01Q), C01O(H01S,
 H01T,H01U), C01W(H01,HA,HB), C01X(H4,HC,HD), C01Z(H6,HE,HF), C021(H02A,H02B,
 H02C), C023(H02F,H02G,H02H), C025(H02I,H02J,H02K), C02B(H02L,H02M,H02N),
 C02C(H02O,H02P,H02Q), C02D(H02R,H02S,H02T), C02F(H02U,H02V,H02W), C02G(H02X,
 H02Y,HG), C02L(H02Z,HH,HI), C02M(H02,HJ,HK), C02N(H7,HL,HM), C02T(H9,HN,HO),
 C02Y(H10,HP,HQ), C030(H03A,H03B,H03C), C031(H03D,H03E,H03F), C032(H03G,H03H,
 H03I), C033(H03J,H03K,H03L), C037(H03M,H03N,H03O), C038(H03P,H03Q,H03R),
 C039(H03S,H03T,H03U), C03A(H03V,H03W,H03X), C03C(H03Y,HR,HS), C03D(H03Z,HT,HU),
  C03E(H03,HV,HW), C03F(H11,HX,HY), C03H(H12,HZ,H16), C03J(H13,H17,H18),
 C03K(H14,H19,H20), C03M(H15,H21,H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sm2 Sm 0.62692(2) 0.77662(2) 0.31507(2) 0.01122(4) Uani 1 1 d . . . . .
Sm1 Sm 0.66781(2) 0.77375(2) 0.19168(2) 0.01132(4) Uani 1 1 d . . . . .
Cl2 Cl 0.59036(4) 0.70110(3) 0.24737(2) 0.01444(13) Uani 1 1 d . . . . .
Cl3 Cl 0.56266(4) 0.84270(3) 0.24090(2) 0.01443(13) Uani 1 1 d . . . . .
Cl1 Cl 0.78188(4) 0.79100(3) 0.26951(2) 0.01369(13) Uani 1 1 d . . . . .
O3 O 0.55587(13) 0.74597(8) 0.14621(6) 0.0173(4) Uani 1 1 d . . . . .
O5 O 0.67096(13) 0.70199(8) 0.35009(6) 0.0164(4) Uani 1 1 d . . . . .
O2 O 0.78094(13) 0.71664(8) 0.18231(6) 0.0159(4) Uani 1 1 d . . . . .
O6 O 0.48343(13) 0.78715(8) 0.32641(6) 0.0170(4) Uani 1 1 d . . . . .
O4 O 0.69837(13) 0.83930(8) 0.35550(6) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.70046(13) 0.85203(8) 0.16264(6) 0.0156(4) Uani 1 1 d . . . . .
N4 N 0.36216(16) 0.70951(10) 0.24838(7) 0.0148(5) Uani 1 1 d . . . . .
N5 N 0.84253(15) 0.91173(10) 0.24156(7) 0.0148(5) Uani 1 1 d . . . . .
N1 N 0.78014(16) 0.60900(10) 0.24897(7) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.37135(16) 0.74983(10) 0.18864(7) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.83125(15) 0.64122(10) 0.31030(7) 0.0150(5) Uani 1 1 d . . . . .
N6 N 0.75849(16) 0.92792(9) 0.29191(7) 0.0148(5) Uani 1 1 d . . . . .
C00K C 0.24354(19) 0.74552(12) 0.32397(8) 0.0152(6) Uani 1 1 d . . . . .
H00K H 0.206476 0.715338 0.314005 0.018 Uiso 1 1 calc R U . . .
C00L C 0.71536(19) 0.67385(11) 0.38212(8) 0.0138(5) Uani 1 1 d . . . . .
C00M C 0.20383(19) 0.78841(12) 0.34380(9) 0.0161(6) Uani 1 1 d . . . . .
C00N C 0.26282(19) 0.83059(12) 0.35903(9) 0.0161(6) Uani 1 1 d . . . . .
H00N H 0.237224 0.860082 0.373116 0.019 Uiso 1 1 calc R U . . .
C00O C 0.50024(19) 0.70960(12) 0.07736(9) 0.0165(6) Uani 1 1 d . . . . .
C00P C 0.67121(19) 0.65068(11) 0.41529(9) 0.0146(5) Uani 1 1 d . . . . .
C00Q C 0.35680(19) 0.83257(12) 0.35506(9) 0.0154(6) Uani 1 1 d . . . . .
C00R C 0.4309(2) 0.71252(12) 0.04363(9) 0.0169(6) Uani 1 1 d . . . . .
H00R H 0.439461 0.693103 0.018587 0.020 Uiso 1 1 calc R U . . .
C2 C 0.38314(19) 0.75604(12) 0.23024(9) 0.0151(6) Uani 1 1 d . . . . .
H2 H 0.403346 0.788524 0.244746 0.018 Uiso 1 1 calc R U . . .
C00U C 0.83164(19) 0.67721(11) 0.16721(8) 0.0146(5) Uani 1 1 d . . . . .
C00V C 0.33640(19) 0.74558(12) 0.31829(9) 0.0148(6) Uani 1 1 d . . . . .
C3 C 0.75679(19) 0.91916(11) 0.25052(9) 0.0154(6) Uani 1 1 d . . . . .
H3 H 0.703236 0.918355 0.230680 0.019 Uiso 1 1 calc R U . . .
C00X C 0.9466(2) 0.74612(12) 0.14075(10) 0.0204(6) Uani 1 1 d . . . . .
C00Y C 0.69522(19) 0.98299(12) 0.38448(9) 0.0179(6) Uani 1 1 d . . . . .
H00Y H 0.680824 1.016939 0.370860 0.021 Uiso 1 1 calc R U . . .
C00Z C 0.90771(19) 0.68806(12) 0.14421(9) 0.0160(6) Uani 1 1 d . . . . .
C010 C 0.48993(19) 0.74083(12) 0.11388(9) 0.0152(6) Uani 1 1 d . . . . .
C011 C 0.69572(19) 0.93571(12) 0.36035(9) 0.0171(6) Uani 1 1 d . . . . .
C012 C 0.4052(2) 0.76746(11) 0.11616(9) 0.0154(6) Uani 1 1 d . . . . .
C013 C 0.39502(19) 0.78874(12) 0.33335(9) 0.0150(6) Uani 1 1 d . . . . .
C014 C 0.10140(19) 0.78815(12) 0.34909(9) 0.0181(6) Uani 1 1 d . . . . .
C015 C 0.74691(19) 0.88278(12) 0.42304(9) 0.0162(6) Uani 1 1 d . . . . .
C016 C 0.3372(2) 0.67195(13) 0.21711(10) 0.0249(7) Uani 1 1 d . . . . .
H016 H 0.319702 0.635108 0.221047 0.030 Uiso 1 1 calc R U . . .
C017 C 0.67252(19) 0.92919(12) 0.11451(9) 0.0156(6) Uani 1 1 d . . . . .
C018 C 0.6750(2) 0.93982(12) 0.31315(9) 0.0178(6) Uani 1 1 d . . . . .
H01A H 0.625822 0.913581 0.303199 0.021 Uiso 1 1 calc R U . . .
H01B H 0.652599 0.977050 0.305448 0.021 Uiso 1 1 calc R U . . .
C01A C 0.81195(19) 0.66648(11) 0.38331(9) 0.0155(6) Uani 1 1 d . . . . .
C1 C 0.80128(19) 0.65429(12) 0.27081(9) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.795768 0.690378 0.259852 0.019 Uiso 1 1 calc R U . . .
C01C C 0.81079(19) 0.62185(12) 0.17452(9) 0.0155(6) Uani 1 1 d . . . . .
C01D C 0.71306(19) 0.88418(12) 0.37906(9) 0.0157(6) Uani 1 1 d . . . . .
C01E C 0.9772(2) 0.76678(13) 0.18569(11) 0.0245(7) Uani 1 1 d . . . . .
H01C H 0.924788 0.766363 0.202160 0.037 Uiso 1 1 calc R U . . .
H01D H 1.000642 0.804163 0.184361 0.037 Uiso 1 1 calc R U . . .
H01E H 1.025781 0.743001 0.199193 0.037 Uiso 1 1 calc R U . . .
C01F C 0.3863(2) 0.79302(12) 0.15724(9) 0.0159(6) Uani 1 1 d . . . . .
H01F H 0.438871 0.816238 0.168360 0.019 Uiso 1 1 calc R U . . .
H01G H 0.331086 0.816500 0.152413 0.019 Uiso 1 1 calc R U . . .
C01G C 0.5662(2) 0.64506(12) 0.41206(9) 0.0182(6) Uani 1 1 d . . . . .
C01H C 0.37257(19) 0.69872(11) 0.29457(8) 0.0148(6) Uani 1 1 d . . . . .
H01H H 0.438276 0.692922 0.304669 0.018 Uiso 1 1 calc R U . . .
H01I H 0.338825 0.664979 0.300224 0.018 Uiso 1 1 calc R U . . .
C01I C 0.8633(2) 0.64635(12) 0.41912(9) 0.0165(6) Uani 1 1 d . . . . .
H01J H 0.927842 0.642747 0.419303 0.020 Uiso 1 1 calc R U . . .
C01J C 1.0316(2) 0.74752(14) 0.11671(12) 0.0317(8) Uani 1 1 d . . . . .
H01K H 1.079292 0.723697 0.130876 0.047 Uiso 1 1 calc R U . . .
H01L H 1.054893 0.785011 0.116205 0.047 Uiso 1 1 calc R U . . .
H01M H 1.014787 0.734758 0.087710 0.047 Uiso 1 1 calc R U . . .
C01K C 0.8561(2) 0.57933(12) 0.15636(9) 0.0170(6) Uani 1 1 d . . . . .
H01N H 0.839123 0.542660 0.161401 0.020 Uiso 1 1 calc R U . . .
C01L C 0.5836(2) 0.67191(12) 0.07513(9) 0.0189(6) Uani 1 1 d . . . . .
C01M C 0.0828(2) 0.74620(13) 0.38243(10) 0.0241(7) Uani 1 1 d . . . . .
H01O H 0.099589 0.709737 0.373226 0.036 Uiso 1 1 calc R U . . .
H01P H 0.017418 0.746770 0.386241 0.036 Uiso 1 1 calc R U . . .
H01Q H 0.119377 0.755151 0.409234 0.036 Uiso 1 1 calc R U . . .
C01N C 0.3423(2) 0.69714(13) 0.17967(10) 0.0247(7) Uani 1 1 d . . . . .
H01R H 0.328393 0.681500 0.152407 0.030 Uiso 1 1 calc R U . . .
C01O C 0.7099(2) 0.78710(12) 0.44577(10) 0.0220(6) Uani 1 1 d . . . . .
H01S H 0.661850 0.801682 0.461605 0.033 Uiso 1 1 calc R U . . .
H01T H 0.736011 0.754041 0.459734 0.033 Uiso 1 1 calc R U . . .
H01U H 0.683365 0.778158 0.416958 0.033 Uiso 1 1 calc R U . . .
C01P C 0.3373(2) 0.76854(12) 0.08183(9) 0.0184(6) Uani 1 1 d . . . . .
H01V H 0.281724 0.787635 0.084160 0.022 Uiso 1 1 calc R U . . .
C01Q C 0.85815(19) 0.68020(12) 0.34506(9) 0.0162(6) Uani 1 1 d . . . . .
H01W H 0.840967 0.717708 0.335584 0.019 Uiso 1 1 calc R U . . .
H01X H 0.925589 0.679109 0.352448 0.019 Uiso 1 1 calc R U . . .
C01R C 0.72652(19) 0.89978(11) 0.14723(9) 0.0141(5) Uani 1 1 d . . . . .
C01S C 0.4147(2) 0.88125(12) 0.37314(10) 0.0200(6) Uani 1 1 d . . . . .
C01U C 0.8681(2) 0.89478(12) 0.19991(9) 0.0168(6) Uani 1 1 d . . . . .
H01Y H 0.860330 0.854768 0.196778 0.020 Uiso 1 1 calc R U . . .
H H 0.933678 0.903397 0.198488 0.020 Uiso 1 1 calc R U . . .
C01V C 0.7441(2) 0.93123(12) 0.44573(9) 0.0182(6) Uani 1 1 d . . . . .
H01Z H 0.762915 0.930008 0.475244 0.022 Uiso 1 1 calc R U . . .
C01W C 0.5359(2) 0.94519(13) 0.05848(10) 0.0242(7) Uani 1 1 d . . . . .
H01 H 0.523734 0.980945 0.070489 0.036 Uiso 1 1 calc R U . . .
HA H 0.478088 0.929089 0.045717 0.036 Uiso 1 1 calc R U . . .
HB H 0.577698 0.949617 0.036842 0.036 Uiso 1 1 calc R U . . .
C01X C 0.4543(2) 0.91190(13) 0.33735(10) 0.0243(7) Uani 1 1 d . . . . .
H4 H 0.488911 0.886387 0.321539 0.036 Uiso 1 1 calc R U . . .
HC H 0.495275 0.941000 0.349311 0.036 Uiso 1 1 calc R U . . .
HD H 0.404071 0.927898 0.318339 0.036 Uiso 1 1 calc R U . . .
C01Y C 0.7057(2) 0.97930(12) 0.10244(9) 0.0170(6) Uani 1 1 d . . . . .
H5 H 0.668606 0.999351 0.081412 0.020 Uiso 1 1 calc R U . . .
C01Z C 0.0690(2) 0.84413(13) 0.36303(12) 0.0297(8) Uani 1 1 d . . . . .
H6 H 0.097399 0.851976 0.391743 0.045 Uiso 1 1 calc R U . . .
HE H 0.002020 0.843880 0.362538 0.045 Uiso 1 1 calc R U . . .
HF H 0.086776 0.872319 0.343723 0.045 Uiso 1 1 calc R U . . .
C020 C 0.5802(2) 0.90746(12) 0.09358(9) 0.0168(6) Uani 1 1 d . . . . .
C021 C 0.5123(2) 0.90350(13) 0.12701(10) 0.0232(7) Uani 1 1 d . . . . .
H02A H 0.539391 0.881183 0.150774 0.035 Uiso 1 1 calc R U . . .
H02B H 0.455061 0.886610 0.114383 0.035 Uiso 1 1 calc R U . . .
H02C H 0.499478 0.940203 0.137103 0.035 Uiso 1 1 calc R U . . .
C022 C 0.7410(2) 0.60736(12) 0.20389(9) 0.0169(6) Uani 1 1 d . . . . .
H02D H 0.688918 0.633245 0.199415 0.020 Uiso 1 1 calc R U . . .
H02E H 0.716989 0.570247 0.196991 0.020 Uiso 1 1 calc R U . . .
C023 C 0.5333(2) 0.61472(14) 0.37079(10) 0.0250(7) Uani 1 1 d . . . . .
H02F H 0.551955 0.635142 0.346762 0.037 Uiso 1 1 calc R U . . .
H02G H 0.466189 0.611525 0.367815 0.037 Uiso 1 1 calc R U . . .
H02H H 0.560641 0.578163 0.371506 0.037 Uiso 1 1 calc R U . . .
C024 C 0.3493(2) 0.74225(12) 0.04426(9) 0.0182(6) Uani 1 1 d . . . . .
C025 C 0.5932(2) 0.85139(12) 0.07351(9) 0.0206(6) Uani 1 1 d . . . . .
H02I H 0.634349 0.855023 0.051526 0.031 Uiso 1 1 calc R U . . .
H02J H 0.533582 0.837456 0.060966 0.031 Uiso 1 1 calc R U . . .
H02K H 0.620058 0.825917 0.095237 0.031 Uiso 1 1 calc R U . . .
C026 C 0.94969(19) 0.64408(12) 0.12662(9) 0.0175(6) Uani 1 1 d . . . . .
H026 H 0.998520 0.651746 0.110355 0.021 Uiso 1 1 calc R U . . .
C027 C 0.7272(2) 0.63180(11) 0.45103(9) 0.0162(6) Uani 1 1 d . . . . .
H027 H 0.697982 0.618566 0.474099 0.019 Uiso 1 1 calc R U . . .
C028 C 0.7154(2) 0.98154(12) 0.42814(9) 0.0189(6) Uani 1 1 d . . . . .
C029 C 0.7972(3) 0.56520(13) 0.27567(10) 0.0288(7) Uani 1 1 d . . . . .
H029 H 0.788372 0.527771 0.268452 0.035 Uiso 1 1 calc R U . . .
C02A C 0.92521(19) 0.58938(12) 0.13114(9) 0.0168(6) Uani 1 1 d . . . . .
C02B C 0.5179(2) 0.70079(13) 0.41301(10) 0.0242(7) Uani 1 1 d . . . . .
H02L H 0.538078 0.719269 0.439747 0.036 Uiso 1 1 calc R U . . .
H02M H 0.451315 0.695322 0.410425 0.036 Uiso 1 1 calc R U . . .
H02N H 0.533697 0.723278 0.389453 0.036 Uiso 1 1 calc R U . . .
C02C C 0.8758(2) 0.78514(12) 0.11728(10) 0.0218(6) Uani 1 1 d . . . . .
H02O H 0.857638 0.771307 0.088686 0.033 Uiso 1 1 calc R U . . .
H02P H 0.903093 0.821515 0.115640 0.033 Uiso 1 1 calc R U . . .
H02Q H 0.821660 0.787440 0.132557 0.033 Uiso 1 1 calc R U . . .
C02D C 0.5903(2) 0.63208(13) 0.11287(10) 0.0250(7) Uani 1 1 d . . . . .
H02R H 0.594429 0.652894 0.139275 0.037 Uiso 1 1 calc R U . . .
H02S H 0.645163 0.609246 0.112658 0.037 Uiso 1 1 calc R U . . .
H02T H 0.535598 0.608794 0.110640 0.037 Uiso 1 1 calc R U . . .
C02E C 0.7857(2) 0.83001(12) 0.44423(9) 0.0172(6) Uani 1 1 d . . . . .
C02F C 0.6723(2) 0.70557(14) 0.07583(10) 0.0245(7) Uani 1 1 d . . . . .
H02U H 0.668366 0.729128 0.050839 0.037 Uiso 1 1 calc R U . . .
H02V H 0.724874 0.680861 0.075743 0.037 Uiso 1 1 calc R U . . .
H02W H 0.680205 0.728168 0.101366 0.037 Uiso 1 1 calc R U . . .
C02G C 0.7512(2) 1.10167(13) 0.11648(11) 0.0271(7) Uani 1 1 d . . . . .
H02X H 0.688938 1.093151 0.103582 0.041 Uiso 1 1 calc R U . . .
H02Y H 0.769222 1.137771 0.106988 0.041 Uiso 1 1 calc R U . . .
HG H 0.752810 1.101680 0.147291 0.041 Uiso 1 1 calc R U . . .
C02I C 0.8180(2) 1.05859(12) 0.10332(9) 0.0199(6) Uani 1 1 d . . . . .
C02J C 0.7040(2) 1.03122(13) 0.45616(10) 0.0243(7) Uani 1 1 d . . . . .
C02K C 0.78970(19) 1.00254(11) 0.11884(9) 0.0160(6) Uani 1 1 d . . . . .
C02L C 0.8614(2) 0.80733(13) 0.41952(10) 0.0230(7) Uani 1 1 d . . . . .
H02Z H 0.836124 0.800692 0.390151 0.035 Uiso 1 1 calc R U . . .
HH H 0.884781 0.772978 0.432393 0.035 Uiso 1 1 calc R U . . .
HI H 0.911642 0.833857 0.420260 0.035 Uiso 1 1 calc R U . . .
C02M C 0.5355(2) 0.61096(14) 0.44834(10) 0.0260(7) Uani 1 1 d . . . . .
H02 H 0.567101 0.575626 0.449648 0.039 Uiso 1 1 calc R U . . .
HJ H 0.468992 0.605041 0.443447 0.039 Uiso 1 1 calc R U . . .
HK H 0.550731 0.630446 0.475082 0.039 Uiso 1 1 calc R U . . .
C02N C 0.5752(2) 0.63670(13) 0.03522(10) 0.0237(7) Uani 1 1 d . . . . .
H7 H 0.519031 0.614779 0.033801 0.036 Uiso 1 1 calc R U . . .
HL H 0.628556 0.612436 0.035986 0.036 Uiso 1 1 calc R U . . .
HM H 0.572716 0.660340 0.010304 0.036 Uiso 1 1 calc R U . . .
C02O C 0.8419(2) 0.97273(12) 0.14958(9) 0.0167(6) Uani 1 1 d . . . . .
H8 H 0.900168 0.986306 0.161060 0.020 Uiso 1 1 calc R U . . .
C02P C 0.81080(19) 0.92290(11) 0.16424(9) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.9002(2) 0.91477(12) 0.27873(9) 0.0197(6) Uani 1 1 d . . . . .
H4A H 0.964959 0.910230 0.281830 0.024 Uiso 1 1 calc R U . . .
C02S C 0.2762(2) 0.74576(14) 0.00593(10) 0.0248(7) Uani 1 1 d . . . . .
C02T C 0.0445(2) 0.77331(16) 0.30686(11) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.060525 0.798042 0.284685 0.048 Uiso 1 1 calc R U . . .
HN H -0.021056 0.776879 0.309791 0.048 Uiso 1 1 calc R U . . .
HO H 0.057825 0.735580 0.299299 0.048 Uiso 1 1 calc R U . . .
C02W C 0.8232(2) 0.63119(12) 0.45494(9) 0.0163(6) Uani 1 1 d . . . . .
C02X C 0.9743(2) 0.54459(12) 0.10866(9) 0.0213(6) Uani 1 1 d . . . . .
C02Y C 0.9148(2) 1.07435(13) 0.12218(11) 0.0268(7) Uani 1 1 d . . . . .
H10 H 0.930688 1.110101 0.111223 0.040 Uiso 1 1 calc R U . . .
HP H 0.958588 1.046911 0.114422 0.040 Uiso 1 1 calc R U . . .
HQ H 0.917456 1.076176 0.152999 0.040 Uiso 1 1 calc R U . . .
C030 C 0.8152(2) 1.05821(14) 0.05501(10) 0.0286(7) Uani 1 1 d . . . . .
H03A H 0.752578 1.050286 0.042236 0.043 Uiso 1 1 calc R U . . .
H03B H 0.857049 1.030079 0.046603 0.043 Uiso 1 1 calc R U . . .
H03C H 0.834204 1.094023 0.045369 0.043 Uiso 1 1 calc R U . . .
C031 C 0.3585(2) 0.92317(14) 0.39532(11) 0.0295(8) Uani 1 1 d . . . . .
H03D H 0.309441 0.937940 0.374990 0.044 Uiso 1 1 calc R U . . .
H03E H 0.398724 0.952955 0.406627 0.044 Uiso 1 1 calc R U . . .
H03F H 0.331478 0.905316 0.418478 0.044 Uiso 1 1 calc R U . . .
C032 C 0.9572(3) 0.55391(14) 0.06076(10) 0.0306(8) Uani 1 1 d . . . . .
H03G H 0.890955 0.553681 0.051752 0.046 Uiso 1 1 calc R U . . .
H03H H 0.986665 0.524730 0.046165 0.046 Uiso 1 1 calc R U . . .
H03I H 0.982925 0.589263 0.053797 0.046 Uiso 1 1 calc R U . . .
C033 C 0.9402(3) 0.48757(13) 0.11859(12) 0.0318(8) Uani 1 1 d . . . . .
H03J H 0.949614 0.481471 0.149160 0.048 Uiso 1 1 calc R U . . .
H03K H 0.974407 0.460123 0.104406 0.048 Uiso 1 1 calc R U . . .
H03L H 0.874621 0.484568 0.108565 0.048 Uiso 1 1 calc R U . . .
C035 C 0.8290(2) 0.58517(13) 0.31404(10) 0.0278(7) Uani 1 1 d . . . . .
H035 H 0.846423 0.564515 0.338898 0.033 Uiso 1 1 calc R U . . .
C036 C 0.8480(2) 0.92539(12) 0.30996(9) 0.0190(6) Uani 1 1 d . . . . .
H036 H 0.869276 0.930204 0.339019 0.023 Uiso 1 1 calc R U . . .
C037 C 0.8301(2) 0.83983(13) 0.48964(9) 0.0253(7) Uani 1 1 d . . . . .
H03M H 0.877730 0.867918 0.489602 0.038 Uiso 1 1 calc R U . . .
H03N H 0.857769 0.805782 0.501196 0.038 Uiso 1 1 calc R U . . .
H03O H 0.783191 0.852050 0.507077 0.038 Uiso 1 1 calc R U . . .
C038 C 0.6818(3) 1.08297(13) 0.43023(11) 0.0308(8) Uani 1 1 d . . . . .
H03P H 0.731518 1.090403 0.412937 0.046 Uiso 1 1 calc R U . . .
H03Q H 0.675661 1.113838 0.449273 0.046 Uiso 1 1 calc R U . . .
H03R H 0.624140 1.077887 0.411841 0.046 Uiso 1 1 calc R U . . .
C039 C 0.9506(2) 0.66130(15) 0.50869(10) 0.0307(8) Uani 1 1 d . . . . .
H03S H 0.989578 0.668096 0.486276 0.046 Uiso 1 1 calc R U . . .
H03T H 0.989006 0.651064 0.534707 0.046 Uiso 1 1 calc R U . . .
H03U H 0.915976 0.694484 0.513648 0.046 Uiso 1 1 calc R U . . .
C03A C 0.4928(2) 0.86090(14) 0.40599(10) 0.0250(7) Uani 1 1 d . . . . .
H03V H 0.466494 0.842296 0.429013 0.037 Uiso 1 1 calc R U . . .
H03W H 0.529645 0.892084 0.417338 0.037 Uiso 1 1 calc R U . . .
H03X H 0.531872 0.835386 0.392492 0.037 Uiso 1 1 calc R U . . .
C03C C 0.8269(2) 0.60307(15) 0.53166(10) 0.0281(7) Uani 1 1 d . . . . .
H03Y H 0.792510 0.635910 0.537690 0.042 Uiso 1 1 calc R U . . .
HR H 0.868163 0.592777 0.556822 0.042 Uiso 1 1 calc R U . . .
HS H 0.783989 0.573116 0.523833 0.042 Uiso 1 1 calc R U . . .
C03D C 1.0782(2) 0.54723(14) 0.12259(11) 0.0279(7) Uani 1 1 d . . . . .
H03Z H 1.101333 0.583463 0.116159 0.042 Uiso 1 1 calc R U . . .
HT H 1.109487 0.519367 0.107456 0.042 Uiso 1 1 calc R U . . .
HU H 1.089850 0.540545 0.153046 0.042 Uiso 1 1 calc R U . . .
C03E C 0.6244(3) 1.01970(16) 0.48216(12) 0.0403(9) Uani 1 1 d . . . . .
H03 H 0.568460 1.012178 0.463082 0.060 Uiso 1 1 calc R U . . .
HV H 0.614376 1.051610 0.499622 0.060 Uiso 1 1 calc R U . . .
HW H 0.639369 0.987956 0.500382 0.060 Uiso 1 1 calc R U . . .
C03F C 0.7924(3) 1.04193(16) 0.48592(12) 0.0406(10) Uani 1 1 d . . . . .
H11 H 0.807687 1.009516 0.503371 0.061 Uiso 1 1 calc R U . . .
HX H 0.783054 1.073164 0.504171 0.061 Uiso 1 1 calc R U . . .
HY H 0.842823 1.049924 0.469193 0.061 Uiso 1 1 calc R U . . .
C03H C 0.2996(3) 0.71004(19) -0.03040(12) 0.0496(12) Uani 1 1 d . . . . .
H12 H 0.357425 0.722498 -0.039819 0.074 Uiso 1 1 calc R U . . .
HZ H 0.250362 0.712598 -0.053870 0.074 Uiso 1 1 calc R U . . .
H16 H 0.306128 0.672014 -0.020914 0.074 Uiso 1 1 calc R U . . .
C03I C 0.8832(2) 0.61462(13) 0.49528(9) 0.0201(6) Uani 1 1 d . . . . .
C03J C 0.1835(3) 0.7260(2) 0.01873(14) 0.0527(12) Uani 1 1 d . . . . .
H13 H 0.190462 0.688923 0.030246 0.079 Uiso 1 1 calc R U . . .
H17 H 0.137427 0.725944 -0.006106 0.079 Uiso 1 1 calc R U . . .
H18 H 0.163759 0.750579 0.040205 0.079 Uiso 1 1 calc R U . . .
C03K C 0.9379(2) 0.56330(15) 0.48695(10) 0.0317(8) Uani 1 1 d . . . . .
H14 H 0.895387 0.533611 0.477750 0.048 Uiso 1 1 calc R U . . .
H19 H 0.975962 0.552508 0.512922 0.048 Uiso 1 1 calc R U . . .
H20 H 0.977331 0.570909 0.464833 0.048 Uiso 1 1 calc R U . . .
C03M C 0.2676(4) 0.80454(18) -0.00869(14) 0.0566(13) Uani 1 1 d . . . . .
H15 H 0.252356 0.827637 0.014625 0.085 Uiso 1 1 calc R U . . .
H21 H 0.218930 0.807427 -0.032379 0.085 Uiso 1 1 calc R U . . .
H22 H 0.325952 0.816623 -0.017767 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm2 Cl2 2.8456(7) . ?
Sm2 Cl3 2.9293(7) . ?
Sm2 Cl1 2.8564(7) . ?
Sm2 O5 2.1988(19) . ?
Sm2 O6 2.1907(19) . ?
Sm2 O4 2.1911(19) . ?
Sm1 Cl2 2.8410(7) . ?
Sm1 Cl3 2.8719(7) . ?
Sm1 Cl1 2.8591(7) . ?
Sm1 O3 2.1697(19) . ?
Sm1 O2 2.2157(19) . ?
Sm1 O1 2.2047(19) . ?
O3 C010 1.335(3) . ?
O5 C00L 1.337(3) . ?
O2 C00U 1.341(3) . ?
O6 C013 1.341(3) . ?
O4 C01D 1.334(3) . ?
O1 C01R 1.341(3) . ?
N4 C2 1.330(4) . ?
N4 C016 1.375(4) . ?
N4 C01H 1.487(3) . ?
N5 C3 1.333(4) . ?
N5 C01U 1.481(4) . ?
N5 C4 1.376(4) . ?
N1 C1 1.327(4) . ?
N1 C022 1.485(4) . ?
N1 C029 1.374(4) . ?
N3 C2 1.326(4) . ?
N3 C01F 1.490(4) . ?
N3 C01N 1.378(4) . ?
N2 C1 1.324(4) . ?
N2 C01Q 1.481(4) . ?
N2 C035 1.378(4) . ?
N6 C3 1.334(4) . ?
N6 C018 1.495(4) . ?
N6 C036 1.372(4) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.388(4) . ?
C00K C00V 1.394(4) . ?
C00L C00P 1.420(4) . ?
C00L C01A 1.424(4) . ?
C00M C00N 1.397(4) . ?
C00M C014 1.531(4) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.399(4) . ?
C00O C00R 1.394(4) . ?
C00O C010 1.415(4) . ?
C00O C01L 1.540(4) . ?
C00P C01G 1.537(4) . ?
C00P C027 1.404(4) . ?
C00Q C013 1.426(4) . ?
C00Q C01S 1.536(4) . ?
C00R H00R 0.9500 . ?
C00R C024 1.403(4) . ?
C2 H2 0.9500 . ?
C00U C00Z 1.429(4) . ?
C00U C01C 1.414(4) . ?
C00V C013 1.411(4) . ?
C00V C01H 1.504(4) . ?
C3 H3 0.9500 . ?
C00X C00Z 1.540(4) . ?
C00X C01E 1.537(4) . ?
C00X C01J 1.537(4) . ?
C00X C02C 1.540(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.390(4) . ?
C00Y C028 1.390(4) . ?
C00Z C026 1.390(4) . ?
C010 C012 1.412(4) . ?
C011 C018 1.504(4) . ?
C011 C01D 1.406(4) . ?
C012 C01F 1.506(4) . ?
C012 C01P 1.392(4) . ?
C014 C01M 1.525(4) . ?
C014 C01Z 1.533(4) . ?
C014 C02T 1.543(4) . ?
C015 C01D 1.433(4) . ?
C015 C01V 1.392(4) . ?
C015 C02E 1.536(4) . ?
C016 H016 0.9500 . ?
C016 C01N 1.353(4) . ?
C017 C01R 1.429(4) . ?
C017 C01Y 1.390(4) . ?
C017 C020 1.533(4) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C01A C01I 1.384(4) . ?
C01A C01Q 1.500(4) . ?
C1 H1 0.9500 . ?
C01C C01K 1.396(4) . ?
C01C C022 1.507(4) . ?
C01E H01C 0.9800 . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
C01F H01F 0.9900 . ?
C01F H01G 0.9900 . ?
C01G C023 1.539(4) . ?
C01G C02B 1.539(4) . ?
C01G C02M 1.536(4) . ?
C01H H01H 0.9900 . ?
C01H H01I 0.9900 . ?
C01I H01J 0.9500 . ?
C01I C02W 1.394(4) . ?
C01J H01K 0.9800 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
C01K H01N 0.9500 . ?
C01K C02A 1.387(4) . ?
C01L C02D 1.543(4) . ?
C01L C02F 1.537(4) . ?
C01L C02N 1.530(4) . ?
C01M H01O 0.9800 . ?
C01M H01P 0.9800 . ?
C01M H01Q 0.9800 . ?
C01N H01R 0.9500 . ?
C01O H01S 0.9800 . ?
C01O H01T 0.9800 . ?
C01O H01U 0.9800 . ?
C01O C02E 1.534(4) . ?
C01P H01V 0.9500 . ?
C01P C024 1.389(4) . ?
C01Q H01W 0.9900 . ?
C01Q H01X 0.9900 . ?
C01R C02P 1.409(4) . ?
C01S C01X 1.535(4) . ?
C01S C031 1.539(4) . ?
C01S C03A 1.542(4) . ?
C01U H01Y 0.9900 . ?
C01U H 0.9900 . ?
C01U C02P 1.501(4) . ?
C01V H01Z 0.9500 . ?
C01V C028 1.398(4) . ?
C01W H01 0.9800 . ?
C01W HA 0.9800 . ?
C01W HB 0.9800 . ?
C01W C020 1.536(4) . ?
C01X H4 0.9800 . ?
C01X HC 0.9800 . ?
C01X HD 0.9800 . ?
C01Y H5 0.9500 . ?
C01Y C02K 1.401(4) . ?
C01Z H6 0.9800 . ?
C01Z HE 0.9800 . ?
C01Z HF 0.9800 . ?
C020 C021 1.543(4) . ?
C020 C025 1.535(4) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H02D 0.9900 . ?
C022 H02E 0.9900 . ?
C023 H02F 0.9800 . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C024 C02S 1.532(4) . ?
C025 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C025 H02K 0.9800 . ?
C026 H026 0.9500 . ?
C026 C02A 1.398(4) . ?
C027 H027 0.9500 . ?
C027 C02W 1.398(4) . ?
C028 C02J 1.530(4) . ?
C029 H029 0.9500 . ?
C029 C035 1.349(4) . ?
C02A C02X 1.534(4) . ?
C02B H02L 0.9800 . ?
C02B H02M 0.9800 . ?
C02B H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02C H02P 0.9800 . ?
C02C H02Q 0.9800 . ?
C02D H02R 0.9800 . ?
C02D H02S 0.9800 . ?
C02D H02T 0.9800 . ?
C02E C02L 1.538(4) . ?
C02E C037 1.536(4) . ?
C02F H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C02F H02W 0.9800 . ?
C02G H02X 0.9800 . ?
C02G H02Y 0.9800 . ?
C02G HG 0.9800 . ?
C02G C02I 1.530(4) . ?
C02I C02K 1.532(4) . ?
C02I C02Y 1.526(4) . ?
C02I C030 1.536(4) . ?
C02J C038 1.527(5) . ?
C02J C03E 1.534(5) . ?
C02J C03F 1.538(5) . ?
C02K C02O 1.380(4) . ?
C02L H02Z 0.9800 . ?
C02L HH 0.9800 . ?
C02L HI 0.9800 . ?
C02M H02 0.9800 . ?
C02M HJ 0.9800 . ?
C02M HK 0.9800 . ?
C02N H7 0.9800 . ?
C02N HL 0.9800 . ?
C02N HM 0.9800 . ?
C02O H8 0.9500 . ?
C02O C02P 1.401(4) . ?
C4 H4A 0.9500 . ?
C4 C036 1.349(4) . ?
C02S C03H 1.522(5) . ?
C02S C03J 1.541(5) . ?
C02S C03M 1.513(5) . ?
C02T H9 0.9800 . ?
C02T HN 0.9800 . ?
C02T HO 0.9800 . ?
C02W C03I 1.527(4) . ?
C02X C032 1.536(4) . ?
C02X C033 1.528(4) . ?
C02X C03D 1.537(4) . ?
C02Y H10 0.9800 . ?
C02Y HP 0.9800 . ?
C02Y HQ 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C033 H03K 0.9800 . ?
C033 H03L 0.9800 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H03M 0.9800 . ?
C037 H03N 0.9800 . ?
C037 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C038 H03Q 0.9800 . ?
C038 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C039 H03T 0.9800 . ?
C039 H03U 0.9800 . ?
C039 C03I 1.538(4) . ?
C03A H03V 0.9800 . ?
C03A H03W 0.9800 . ?
C03A H03X 0.9800 . ?
C03C H03Y 0.9800 . ?
C03C HR 0.9800 . ?
C03C HS 0.9800 . ?
C03C C03I 1.526(4) . ?
C03D H03Z 0.9800 . ?
C03D HT 0.9800 . ?
C03D HU 0.9800 . ?
C03E H03 0.9800 . ?
C03E HV 0.9800 . ?
C03E HW 0.9800 . ?
C03F H11 0.9800 . ?
C03F HX 0.9800 . ?
C03F HY 0.9800 . ?
C03H H12 0.9800 . ?
C03H HZ 0.9800 . ?
C03H H16 0.9800 . ?
C03I C03K 1.530(4) . ?
C03J H13 0.9800 . ?
C03J H17 0.9800 . ?
C03J H18 0.9800 . ?
C03K H14 0.9800 . ?
C03K H19 0.9800 . ?
C03K H20 0.9800 . ?
C03M H15 0.9800 . ?
C03M H21 0.9800 . ?
C03M H22 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
Cl2 Sm2 Cl3 74.432(19) . . ?
Cl2 Sm2 Cl1 77.615(19) . . ?
Cl1 Sm2 Cl3 73.857(19) . . ?
O5 Sm2 Cl2 82.17(5) . . ?
O5 Sm2 Cl3 156.47(5) . . ?
O5 Sm2 Cl1 99.00(5) . . ?
O6 Sm2 Cl2 95.81(5) . . ?
O6 Sm2 Cl3 80.96(5) . . ?
O6 Sm2 Cl1 154.81(5) . . ?
O6 Sm2 O5 104.20(7) . . ?
O6 Sm2 O4 102.92(7) . . ?
O4 Sm2 Cl2 159.48(5) . . ?
O4 Sm2 Cl3 100.11(5) . . ?
O4 Sm2 Cl1 81.87(5) . . ?
O4 Sm2 O5 101.00(7) . . ?
Cl2 Sm1 Cl3 75.393(19) . . ?
Cl2 Sm1 Cl1 77.644(19) . . ?
Cl1 Sm1 Cl3 74.693(19) . . ?
O3 Sm1 Cl2 83.99(5) . . ?
O3 Sm1 Cl3 97.87(5) . . ?
O3 Sm1 Cl1 161.38(5) . . ?
O3 Sm1 O2 103.44(7) . . ?
O3 Sm1 O1 100.14(7) . . ?
O2 Sm1 Cl2 92.80(5) . . ?
O2 Sm1 Cl3 154.42(5) . . ?
O2 Sm1 Cl1 80.69(5) . . ?
O1 Sm1 Cl2 158.19(5) . . ?
O1 Sm1 Cl3 82.82(5) . . ?
O1 Sm1 Cl1 95.88(5) . . ?
O1 Sm1 O2 106.83(7) . . ?
Sm1 Cl2 Sm2 90.772(19) . . ?
Sm1 Cl3 Sm2 88.495(18) . . ?
Sm2 Cl1 Sm1 90.186(19) . . ?
C010 O3 Sm1 165.85(19) . . ?
C00L O5 Sm2 154.75(18) . . ?
C00U O2 Sm1 163.16(18) . . ?
C013 O6 Sm2 174.91(19) . . ?
C01D O4 Sm2 160.54(18) . . ?
C01R O1 Sm1 175.32(18) . . ?
C2 N4 C016 108.2(2) . . ?
C2 N4 C01H 125.5(2) . . ?
C016 N4 C01H 126.0(2) . . ?
C3 N5 C01U 125.0(2) . . ?
C3 N5 C4 108.0(2) . . ?
C4 N5 C01U 126.4(2) . . ?
C1 N1 C022 124.8(2) . . ?
C1 N1 C029 108.2(2) . . ?
C029 N1 C022 126.9(2) . . ?
C2 N3 C01F 125.3(2) . . ?
C2 N3 C01N 108.4(2) . . ?
C01N N3 C01F 126.2(2) . . ?
C1 N2 C01Q 125.9(2) . . ?
C1 N2 C035 108.3(2) . . ?
C035 N2 C01Q 125.7(2) . . ?
C3 N6 C018 123.8(2) . . ?
C3 N6 C036 108.4(2) . . ?
C036 N6 C018 127.8(2) . . ?
C00M C00K H00K 119.1 . . ?
C00M C00K C00V 121.7(3) . . ?
C00V C00K H00K 119.1 . . ?
O5 C00L C00P 123.4(2) . . ?
O5 C00L C01A 118.7(2) . . ?
C00P C00L C01A 117.9(2) . . ?
C00K C00M C00N 116.2(3) . . ?
C00K C00M C014 121.0(3) . . ?
C00N C00M C014 122.7(3) . . ?
C00M C00N H00N 117.6 . . ?
C00M C00N C00Q 124.8(3) . . ?
C00Q C00N H00N 117.6 . . ?
C00R C00O C010 118.0(3) . . ?
C00R C00O C01L 120.5(3) . . ?
C010 C00O C01L 121.5(2) . . ?
C00L C00P C01G 121.7(2) . . ?
C027 C00P C00L 117.5(2) . . ?
C027 C00P C01G 120.8(2) . . ?
C00N C00Q C013 117.7(3) . . ?
C00N C00Q C01S 120.0(3) . . ?
C013 C00Q C01S 122.3(2) . . ?
C00O C00R H00R 117.9 . . ?
C00O C00R C024 124.3(3) . . ?
C024 C00R H00R 117.9 . . ?
N4 C2 H2 125.5 . . ?
N3 C2 N4 109.1(2) . . ?
N3 C2 H2 125.5 . . ?
O2 C00U C00Z 123.2(3) . . ?
O2 C00U C01C 119.4(2) . . ?
C01C C00U C00Z 117.3(2) . . ?
C00K C00V C013 121.5(3) . . ?
C00K C00V C01H 118.1(3) . . ?
C013 C00V C01H 120.4(2) . . ?
N5 C3 N6 108.9(2) . . ?
N5 C3 H3 125.6 . . ?
N6 C3 H3 125.6 . . ?
C01E C00X C00Z 107.9(2) . . ?
C01E C00X C01J 106.9(3) . . ?
C01E C00X C02C 110.9(3) . . ?
C01J C00X C00Z 112.6(3) . . ?
C01J C00X C02C 106.5(3) . . ?
C02C C00X C00Z 111.9(2) . . ?
C011 C00Y H00Y 119.4 . . ?
C028 C00Y H00Y 119.4 . . ?
C028 C00Y C011 121.3(3) . . ?
C00U C00Z C00X 121.7(3) . . ?
C026 C00Z C00U 118.1(3) . . ?
C026 C00Z C00X 120.1(3) . . ?
O3 C010 C00O 123.3(3) . . ?
O3 C010 C012 118.7(2) . . ?
C012 C010 C00O 118.0(2) . . ?
C00Y C011 C018 119.0(3) . . ?
C00Y C011 C01D 121.6(3) . . ?
C01D C011 C018 119.4(3) . . ?
C010 C012 C01F 119.2(2) . . ?
C01P C012 C010 121.5(3) . . ?
C01P C012 C01F 119.3(3) . . ?
O6 C013 C00Q 122.9(3) . . ?
O6 C013 C00V 119.0(3) . . ?
C00V C013 C00Q 118.1(2) . . ?
C00M C014 C01Z 111.7(2) . . ?
C00M C014 C02T 110.1(2) . . ?
C01M C014 C00M 109.7(2) . . ?
C01M C014 C01Z 108.3(3) . . ?
C01M C014 C02T 109.1(3) . . ?
C01Z C014 C02T 108.0(3) . . ?
C01D C015 C02E 121.3(2) . . ?
C01V C015 C01D 117.4(3) . . ?
C01V C015 C02E 121.3(3) . . ?
N4 C016 H016 126.3 . . ?
C01N C016 N4 107.3(3) . . ?
C01N C016 H016 126.3 . . ?
C01R C017 C020 122.0(2) . . ?
C01Y C017 C01R 117.7(3) . . ?
C01Y C017 C020 120.4(3) . . ?
N6 C018 C011 111.0(2) . . ?
N6 C018 H01A 109.4 . . ?
N6 C018 H01B 109.4 . . ?
C011 C018 H01A 109.4 . . ?
C011 C018 H01B 109.4 . . ?
H01A C018 H01B 108.0 . . ?
C00L C01A C01Q 119.4(2) . . ?
C01I C01A C00L 120.8(3) . . ?
C01I C01A C01Q 119.8(3) . . ?
N1 C1 H1 125.4 . . ?
N2 C1 N1 109.2(2) . . ?
N2 C1 H1 125.4 . . ?
C00U C01C C022 120.2(2) . . ?
C01K C01C C00U 121.6(3) . . ?
C01K C01C C022 118.1(3) . . ?
O4 C01D C011 119.4(3) . . ?
O4 C01D C015 123.1(3) . . ?
C011 C01D C015 117.5(3) . . ?
C00X C01E H01C 109.5 . . ?
C00X C01E H01D 109.5 . . ?
C00X C01E H01E 109.5 . . ?
H01C C01E H01D 109.5 . . ?
H01C C01E H01E 109.5 . . ?
H01D C01E H01E 109.5 . . ?
N3 C01F C012 110.2(2) . . ?
N3 C01F H01F 109.6 . . ?
N3 C01F H01G 109.6 . . ?
C012 C01F H01F 109.6 . . ?
C012 C01F H01G 109.6 . . ?
H01F C01F H01G 108.1 . . ?
C00P C01G C023 108.3(2) . . ?
C00P C01G C02B 112.2(2) . . ?
C02B C01G C023 110.2(2) . . ?
C02M C01G C00P 112.1(2) . . ?
C02M C01G C023 106.9(2) . . ?
C02M C01G C02B 107.0(3) . . ?
N4 C01H C00V 111.1(2) . . ?
N4 C01H H01H 109.4 . . ?
N4 C01H H01I 109.4 . . ?
C00V C01H H01H 109.4 . . ?
C00V C01H H01I 109.4 . . ?
H01H C01H H01I 108.0 . . ?
C01A C01I H01J 119.0 . . ?
C01A C01I C02W 122.0(3) . . ?
C02W C01I H01J 119.0 . . ?
C00X C01J H01K 109.5 . . ?
C00X C01J H01L 109.5 . . ?
C00X C01J H01M 109.5 . . ?
H01K C01J H01L 109.5 . . ?
H01K C01J H01M 109.5 . . ?
H01L C01J H01M 109.5 . . ?
C01C C01K H01N 119.2 . . ?
C02A C01K C01C 121.5(3) . . ?
C02A C01K H01N 119.2 . . ?
C00O C01L C02D 108.8(2) . . ?
C02F C01L C00O 110.7(2) . . ?
C02F C01L C02D 110.5(2) . . ?
C02N C01L C00O 112.8(2) . . ?
C02N C01L C02D 106.5(3) . . ?
C02N C01L C02F 107.5(2) . . ?
C014 C01M H01O 109.5 . . ?
C014 C01M H01P 109.5 . . ?
C014 C01M H01Q 109.5 . . ?
H01O C01M H01P 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
N3 C01N H01R 126.6 . . ?
C016 C01N N3 106.9(3) . . ?
C016 C01N H01R 126.6 . . ?
H01S C01O H01T 109.5 . . ?
H01S C01O H01U 109.5 . . ?
H01T C01O H01U 109.5 . . ?
C02E C01O H01S 109.5 . . ?
C02E C01O H01T 109.5 . . ?
C02E C01O H01U 109.5 . . ?
C012 C01P H01V 119.4 . . ?
C024 C01P C012 121.3(3) . . ?
C024 C01P H01V 119.4 . . ?
N2 C01Q C01A 111.0(2) . . ?
N2 C01Q H01W 109.4 . . ?
N2 C01Q H01X 109.4 . . ?
C01A C01Q H01W 109.4 . . ?
C01A C01Q H01X 109.4 . . ?
H01W C01Q H01X 108.0 . . ?
O1 C01R C017 123.3(2) . . ?
O1 C01R C02P 118.9(2) . . ?
C02P C01R C017 117.8(2) . . ?
C00Q C01S C031 112.8(2) . . ?
C00Q C01S C03A 109.8(2) . . ?
C01X C01S C00Q 109.9(2) . . ?
C01X C01S C031 106.5(3) . . ?
C01X C01S C03A 110.4(2) . . ?
C031 C01S C03A 107.4(3) . . ?
N5 C01U H01Y 109.2 . . ?
N5 C01U H 109.2 . . ?
N5 C01U C02P 111.9(2) . . ?
H01Y C01U H 107.9 . . ?
C02P C01U H01Y 109.2 . . ?
C02P C01U H 109.2 . . ?
C015 C01V H01Z 117.7 . . ?
C015 C01V C028 124.6(3) . . ?
C028 C01V H01Z 117.7 . . ?
H01 C01W HA 109.5 . . ?
H01 C01W HB 109.5 . . ?
HA C01W HB 109.5 . . ?
C020 C01W H01 109.5 . . ?
C020 C01W HA 109.5 . . ?
C020 C01W HB 109.5 . . ?
C01S C01X H4 109.5 . . ?
C01S C01X HC 109.5 . . ?
C01S C01X HD 109.5 . . ?
H4 C01X HC 109.5 . . ?
H4 C01X HD 109.5 . . ?
HC C01X HD 109.5 . . ?
C017 C01Y H5 117.4 . . ?
C017 C01Y C02K 125.1(3) . . ?
C02K C01Y H5 117.4 . . ?
C014 C01Z H6 109.5 . . ?
C014 C01Z HE 109.5 . . ?
C014 C01Z HF 109.5 . . ?
H6 C01Z HE 109.5 . . ?
H6 C01Z HF 109.5 . . ?
HE C01Z HF 109.5 . . ?
C017 C020 C01W 112.7(2) . . ?
C017 C020 C021 109.2(2) . . ?
C017 C020 C025 110.2(2) . . ?
C01W C020 C021 106.8(2) . . ?
C025 C020 C01W 107.2(2) . . ?
C025 C020 C021 110.7(2) . . ?
C020 C021 H02A 109.5 . . ?
C020 C021 H02B 109.5 . . ?
C020 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
N1 C022 C01C 112.4(2) . . ?
N1 C022 H02D 109.1 . . ?
N1 C022 H02E 109.1 . . ?
C01C C022 H02D 109.1 . . ?
C01C C022 H02E 109.1 . . ?
H02D C022 H02E 107.9 . . ?
C01G C023 H02F 109.5 . . ?
C01G C023 H02G 109.5 . . ?
C01G C023 H02H 109.5 . . ?
H02F C023 H02G 109.5 . . ?
H02F C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C00R C024 C02S 122.5(3) . . ?
C01P C024 C00R 116.5(3) . . ?
C01P C024 C02S 121.1(3) . . ?
C020 C025 H02I 109.5 . . ?
C020 C025 H02J 109.5 . . ?
C020 C025 H02K 109.5 . . ?
H02I C025 H02J 109.5 . . ?
H02I C025 H02K 109.5 . . ?
H02J C025 H02K 109.5 . . ?
C00Z C026 H026 117.6 . . ?
C00Z C026 C02A 124.7(3) . . ?
C02A C026 H026 117.6 . . ?
C00P C027 H027 117.8 . . ?
C02W C027 C00P 124.3(3) . . ?
C02W C027 H027 117.8 . . ?
C00Y C028 C01V 116.4(3) . . ?
C00Y C028 C02J 122.7(3) . . ?
C01V C028 C02J 120.9(3) . . ?
N1 C029 H029 126.3 . . ?
C035 C029 N1 107.3(3) . . ?
C035 C029 H029 126.3 . . ?
C01K C02A C026 116.3(3) . . ?
C01K C02A C02X 123.9(3) . . ?
C026 C02A C02X 119.8(3) . . ?
C01G C02B H02L 109.5 . . ?
C01G C02B H02M 109.5 . . ?
C01G C02B H02N 109.5 . . ?
H02L C02B H02M 109.5 . . ?
H02L C02B H02N 109.5 . . ?
H02M C02B H02N 109.5 . . ?
C00X C02C H02O 109.5 . . ?
C00X C02C H02P 109.5 . . ?
C00X C02C H02Q 109.5 . . ?
H02O C02C H02P 109.5 . . ?
H02O C02C H02Q 109.5 . . ?
H02P C02C H02Q 109.5 . . ?
C01L C02D H02R 109.5 . . ?
C01L C02D H02S 109.5 . . ?
C01L C02D H02T 109.5 . . ?
H02R C02D H02S 109.5 . . ?
H02R C02D H02T 109.5 . . ?
H02S C02D H02T 109.5 . . ?
C015 C02E C02L 109.3(2) . . ?
C015 C02E C037 112.2(2) . . ?
C01O C02E C015 110.9(2) . . ?
C01O C02E C02L 109.7(2) . . ?
C01O C02E C037 107.9(2) . . ?
C037 C02E C02L 106.7(2) . . ?
C01L C02F H02U 109.5 . . ?
C01L C02F H02V 109.5 . . ?
C01L C02F H02W 109.5 . . ?
H02U C02F H02V 109.5 . . ?
H02U C02F H02W 109.5 . . ?
H02V C02F H02W 109.5 . . ?
H02X C02G H02Y 109.5 . . ?
H02X C02G HG 109.5 . . ?
H02Y C02G HG 109.5 . . ?
C02I C02G H02X 109.5 . . ?
C02I C02G H02Y 109.5 . . ?
C02I C02G HG 109.5 . . ?
C02G C02I C02K 108.8(2) . . ?
C02G C02I C030 109.6(3) . . ?
C02K C02I C030 110.0(2) . . ?
C02Y C02I C02G 108.3(3) . . ?
C02Y C02I C02K 112.0(3) . . ?
C02Y C02I C030 108.2(3) . . ?
C028 C02J C03E 108.1(3) . . ?
C028 C02J C03F 110.8(3) . . ?
C038 C02J C028 112.0(3) . . ?
C038 C02J C03E 108.5(3) . . ?
C038 C02J C03F 107.7(3) . . ?
C03E C02J C03F 109.8(3) . . ?
C01Y C02K C02I 120.2(3) . . ?
C02O C02K C01Y 116.2(3) . . ?
C02O C02K C02I 123.6(3) . . ?
C02E C02L H02Z 109.5 . . ?
C02E C02L HH 109.5 . . ?
C02E C02L HI 109.5 . . ?
H02Z C02L HH 109.5 . . ?
H02Z C02L HI 109.5 . . ?
HH C02L HI 109.5 . . ?
C01G C02M H02 109.5 . . ?
C01G C02M HJ 109.5 . . ?
C01G C02M HK 109.5 . . ?
H02 C02M HJ 109.5 . . ?
H02 C02M HK 109.5 . . ?
HJ C02M HK 109.5 . . ?
C01L C02N H7 109.5 . . ?
C01L C02N HL 109.5 . . ?
C01L C02N HM 109.5 . . ?
H7 C02N HL 109.5 . . ?
H7 C02N HM 109.5 . . ?
HL C02N HM 109.5 . . ?
C02K C02O H8 119.3 . . ?
C02K C02O C02P 121.5(3) . . ?
C02P C02O H8 119.3 . . ?
C01R C02P C01U 119.8(2) . . ?
C02O C02P C01R 121.7(3) . . ?
C02O C02P C01U 118.5(3) . . ?
N5 C4 H4A 126.2 . . ?
C036 C4 N5 107.6(3) . . ?
C036 C4 H4A 126.2 . . ?
C024 C02S C03J 109.1(3) . . ?
C03H C02S C024 112.1(3) . . ?
C03H C02S C03J 107.7(3) . . ?
C03M C02S C024 109.0(3) . . ?
C03M C02S C03H 109.3(3) . . ?
C03M C02S C03J 109.6(3) . . ?
C014 C02T H9 109.5 . . ?
C014 C02T HN 109.5 . . ?
C014 C02T HO 109.5 . . ?
H9 C02T HN 109.5 . . ?
H9 C02T HO 109.5 . . ?
HN C02T HO 109.5 . . ?
C01I C02W C027 116.1(3) . . ?
C01I C02W C03I 120.3(3) . . ?
C027 C02W C03I 123.6(3) . . ?
C02A C02X C032 109.1(2) . . ?
C02A C02X C03D 109.7(3) . . ?
C032 C02X C03D 108.9(3) . . ?
C033 C02X C02A 111.9(3) . . ?
C033 C02X C032 108.8(3) . . ?
C033 C02X C03D 108.4(3) . . ?
C02I C02Y H10 109.5 . . ?
C02I C02Y HP 109.5 . . ?
C02I C02Y HQ 109.5 . . ?
H10 C02Y HP 109.5 . . ?
H10 C02Y HQ 109.5 . . ?
HP C02Y HQ 109.5 . . ?
C02I C030 H03A 109.5 . . ?
C02I C030 H03B 109.5 . . ?
C02I C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C01S C031 H03D 109.5 . . ?
C01S C031 H03E 109.5 . . ?
C01S C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02X C032 H03G 109.5 . . ?
C02X C032 H03H 109.5 . . ?
C02X C032 H03I 109.5 . . ?
H03G C032 H03H 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C02X C033 H03J 109.5 . . ?
C02X C033 H03K 109.5 . . ?
C02X C033 H03L 109.5 . . ?
H03J C033 H03K 109.5 . . ?
H03J C033 H03L 109.5 . . ?
H03K C033 H03L 109.5 . . ?
N2 C035 H035 126.5 . . ?
C029 C035 N2 107.0(3) . . ?
C029 C035 H035 126.5 . . ?
N6 C036 H036 126.4 . . ?
C4 C036 N6 107.2(3) . . ?
C4 C036 H036 126.4 . . ?
C02E C037 H03M 109.5 . . ?
C02E C037 H03N 109.5 . . ?
C02E C037 H03O 109.5 . . ?
H03M C037 H03N 109.5 . . ?
H03M C037 H03O 109.5 . . ?
H03N C037 H03O 109.5 . . ?
C02J C038 H03P 109.5 . . ?
C02J C038 H03Q 109.5 . . ?
C02J C038 H03R 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
H03P C038 H03R 109.5 . . ?
H03Q C038 H03R 109.5 . . ?
H03S C039 H03T 109.5 . . ?
H03S C039 H03U 109.5 . . ?
H03T C039 H03U 109.5 . . ?
C03I C039 H03S 109.5 . . ?
C03I C039 H03T 109.5 . . ?
C03I C039 H03U 109.5 . . ?
C01S C03A H03V 109.5 . . ?
C01S C03A H03W 109.5 . . ?
C01S C03A H03X 109.5 . . ?
H03V C03A H03W 109.5 . . ?
H03V C03A H03X 109.5 . . ?
H03W C03A H03X 109.5 . . ?
H03Y C03C HR 109.5 . . ?
H03Y C03C HS 109.5 . . ?
HR C03C HS 109.5 . . ?
C03I C03C H03Y 109.5 . . ?
C03I C03C HR 109.5 . . ?
C03I C03C HS 109.5 . . ?
C02X C03D H03Z 109.5 . . ?
C02X C03D HT 109.5 . . ?
C02X C03D HU 109.5 . . ?
H03Z C03D HT 109.5 . . ?
H03Z C03D HU 109.5 . . ?
HT C03D HU 109.5 . . ?
C02J C03E H03 109.5 . . ?
C02J C03E HV 109.5 . . ?
C02J C03E HW 109.5 . . ?
H03 C03E HV 109.5 . . ?
H03 C03E HW 109.5 . . ?
HV C03E HW 109.5 . . ?
C02J C03F H11 109.5 . . ?
C02J C03F HX 109.5 . . ?
C02J C03F HY 109.5 . . ?
H11 C03F HX 109.5 . . ?
H11 C03F HY 109.5 . . ?
HX C03F HY 109.5 . . ?
C02S C03H H12 109.5 . . ?
C02S C03H HZ 109.5 . . ?
C02S C03H H16 109.5 . . ?
H12 C03H HZ 109.5 . . ?
H12 C03H H16 109.5 . . ?
HZ C03H H16 109.5 . . ?
C02W C03I C039 109.0(2) . . ?
C02W C03I C03K 109.5(2) . . ?
C03C C03I C02W 112.3(2) . . ?
C03C C03I C039 108.2(3) . . ?
C03C C03I C03K 108.7(3) . . ?
C03K C03I C039 109.0(3) . . ?
C02S C03J H13 109.5 . . ?
C02S C03J H17 109.5 . . ?
C02S C03J H18 109.5 . . ?
H13 C03J H17 109.5 . . ?
H13 C03J H18 109.5 . . ?
H17 C03J H18 109.5 . . ?
C03I C03K H14 109.5 . . ?
C03I C03K H19 109.5 . . ?
C03I C03K H20 109.5 . . ?
H14 C03K H19 109.5 . . ?
H14 C03K H20 109.5 . . ?
H19 C03K H20 109.5 . . ?
C02S C03M H15 109.5 . . ?
C02S C03M H21 109.5 . . ?
C02S C03M H22 109.5 . . ?
H15 C03M H21 109.5 . . ?
H15 C03M H22 109.5 . . ?
H21 C03M H22 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
Sm2 O5 C00L C00P 102.9(4) . . . . ?
Sm2 O5 C00L C01A -77.2(5) . . . . ?
Sm2 O4 C01D C011 -62.4(6) . . . . ?
Sm2 O4 C01D C015 118.2(5) . . . . ?
Sm1 O3 C010 C00O 101.8(8) . . . . ?
Sm1 O3 C010 C012 -78.7(8) . . . . ?
Sm1 O2 C00U C00Z 106.3(6) . . . . ?
Sm1 O2 C00U C01C -74.6(7) . . . . ?
O3 C010 C012 C01F -9.7(4) . . . . ?
O3 C010 C012 C01P 173.1(3) . . . . ?
O5 C00L C00P C01G 13.8(4) . . . . ?
O5 C00L C00P C027 -167.6(3) . . . . ?
O5 C00L C01A C01I 168.5(3) . . . . ?
O5 C00L C01A C01Q -12.1(4) . . . . ?
O2 C00U C00Z C00X 9.5(4) . . . . ?
O2 C00U C00Z C026 -173.9(3) . . . . ?
O2 C00U C01C C01K 174.2(3) . . . . ?
O2 C00U C01C C022 -8.3(4) . . . . ?
O1 C01R C02P C01U -1.8(4) . . . . ?
O1 C01R C02P C02O -179.9(2) . . . . ?
N4 C016 C01N N3 0.7(4) . . . . ?
N5 C01U C02P C01R -87.9(3) . . . . ?
N5 C01U C02P C02O 90.2(3) . . . . ?
N5 C4 C036 N6 1.0(3) . . . . ?
N1 C029 C035 N2 -0.2(4) . . . . ?
C00K C00M C00N C00Q 1.0(4) . . . . ?
C00K C00M C014 C01M 72.2(3) . . . . ?
C00K C00M C014 C01Z -167.8(3) . . . . ?
C00K C00M C014 C02T -47.9(4) . . . . ?
C00K C00V C013 O6 -178.9(2) . . . . ?
C00K C00V C013 C00Q 0.5(4) . . . . ?
C00K C00V C01H N4 87.8(3) . . . . ?
C00L C00P C01G C023 53.3(3) . . . . ?
C00L C00P C01G C02B -68.5(3) . . . . ?
C00L C00P C01G C02M 171.0(3) . . . . ?
C00L C00P C027 C02W -4.2(4) . . . . ?
C00L C01A C01I C02W 1.6(4) . . . . ?
C00L C01A C01Q N2 -69.0(3) . . . . ?
C00M C00K C00V C013 1.5(4) . . . . ?
C00M C00K C00V C01H -177.0(3) . . . . ?
C00M C00N C00Q C013 1.0(4) . . . . ?
C00M C00N C00Q C01S 180.0(3) . . . . ?
C00N C00M C014 C01M -106.6(3) . . . . ?
C00N C00M C014 C01Z 13.4(4) . . . . ?
C00N C00M C014 C02T 133.3(3) . . . . ?
C00N C00Q C013 O6 177.7(3) . . . . ?
C00N C00Q C013 C00V -1.7(4) . . . . ?
C00N C00Q C01S C01X -117.4(3) . . . . ?
C00N C00Q C01S C031 1.3(4) . . . . ?
C00N C00Q C01S C03A 121.0(3) . . . . ?
C00O C00R C024 C01P -2.3(4) . . . . ?
C00O C00R C024 C02S 178.0(3) . . . . ?
C00O C010 C012 C01F 169.8(3) . . . . ?
C00O C010 C012 C01P -7.3(4) . . . . ?
C00P C00L C01A C01I -11.5(4) . . . . ?
C00P C00L C01A C01Q 167.8(2) . . . . ?
C00P C027 C02W C01I -5.5(4) . . . . ?
C00P C027 C02W C03I 175.1(3) . . . . ?
C00R C00O C010 O3 -172.5(3) . . . . ?
C00R C00O C010 C012 8.0(4) . . . . ?
C00R C00O C01L C02D -123.1(3) . . . . ?
C00R C00O C01L C02F 115.3(3) . . . . ?
C00R C00O C01L C02N -5.2(4) . . . . ?
C00R C024 C02S C03H 4.6(5) . . . . ?
C00R C024 C02S C03J 123.9(3) . . . . ?
C00R C024 C02S C03M -116.5(4) . . . . ?
C2 N4 C016 C01N -0.9(4) . . . . ?
C2 N4 C01H C00V 45.6(4) . . . . ?
C2 N3 C01F C012 156.4(3) . . . . ?
C2 N3 C01N C016 -0.2(4) . . . . ?
C00U C00Z C026 C02A -2.6(4) . . . . ?
C00U C01C C01K C02A 1.6(4) . . . . ?
C00U C01C C022 N1 -81.0(3) . . . . ?
C00V C00K C00M C00N -2.2(4) . . . . ?
C00V C00K C00M C014 178.9(3) . . . . ?
C3 N5 C01U C02P 41.0(4) . . . . ?
C3 N5 C4 C036 -1.4(3) . . . . ?
C3 N6 C018 C011 167.7(3) . . . . ?
C3 N6 C036 C4 -0.2(3) . . . . ?
C00X C00Z C026 C02A 174.0(3) . . . . ?
C00Y C011 C018 N6 111.3(3) . . . . ?
C00Y C011 C01D O4 169.3(3) . . . . ?
C00Y C011 C01D C015 -11.3(4) . . . . ?
C00Y C028 C02J C038 -8.2(4) . . . . ?
C00Y C028 C02J C03E 111.3(3) . . . . ?
C00Y C028 C02J C03F -128.4(3) . . . . ?
C00Z C00U C01C C01K -6.6(4) . . . . ?
C00Z C00U C01C C022 170.9(2) . . . . ?
C00Z C026 C02A C01K -2.4(4) . . . . ?
C00Z C026 C02A C02X 177.5(3) . . . . ?
C010 C00O C00R C024 -3.4(4) . . . . ?
C010 C00O C01L C02D 54.8(4) . . . . ?
C010 C00O C01L C02F -66.7(3) . . . . ?
C010 C00O C01L C02N 172.8(3) . . . . ?
C010 C012 C01F N3 -71.2(3) . . . . ?
C010 C012 C01P C024 1.7(4) . . . . ?
C011 C00Y C028 C01V 5.6(4) . . . . ?
C011 C00Y C028 C02J -172.2(3) . . . . ?
C012 C01P C024 C00R 3.1(4) . . . . ?
C012 C01P C024 C02S -177.2(3) . . . . ?
C013 C00Q C01S C01X 61.6(4) . . . . ?
C013 C00Q C01S C031 -179.7(3) . . . . ?
C013 C00Q C01S C03A -60.0(4) . . . . ?
C013 C00V C01H N4 -90.7(3) . . . . ?
C014 C00M C00N C00Q 179.8(3) . . . . ?
C015 C01V C028 C00Y -5.0(4) . . . . ?
C015 C01V C028 C02J 172.9(3) . . . . ?
C016 N4 C2 N3 0.9(3) . . . . ?
C016 N4 C01H C00V -140.6(3) . . . . ?
C017 C01R C02P C01U 177.4(2) . . . . ?
C017 C01R C02P C02O -0.6(4) . . . . ?
C017 C01Y C02K C02I -179.1(3) . . . . ?
C017 C01Y C02K C02O -0.5(4) . . . . ?
C018 N6 C3 N5 177.8(2) . . . . ?
C018 N6 C036 C4 -178.6(3) . . . . ?
C018 C011 C01D O4 -9.3(4) . . . . ?
C018 C011 C01D C015 170.1(2) . . . . ?
C01A C00L C00P C01G -166.1(3) . . . . ?
C01A C00L C00P C027 12.5(4) . . . . ?
C01A C01I C02W C027 6.8(4) . . . . ?
C01A C01I C02W C03I -173.8(3) . . . . ?
C1 N1 C022 C01C 73.0(3) . . . . ?
C1 N1 C029 C035 0.1(4) . . . . ?
C1 N2 C01Q C01A 130.0(3) . . . . ?
C1 N2 C035 C029 0.3(4) . . . . ?
C01C C00U C00Z C00X -169.7(3) . . . . ?
C01C C00U C00Z C026 6.9(4) . . . . ?
C01C C01K C02A C026 2.9(4) . . . . ?
C01C C01K C02A C02X -177.0(3) . . . . ?
C01D C011 C018 N6 -70.2(3) . . . . ?
C01D C015 C01V C028 -3.8(4) . . . . ?
C01D C015 C02E C01O -67.3(3) . . . . ?
C01D C015 C02E C02L 53.9(3) . . . . ?
C01D C015 C02E C037 172.0(3) . . . . ?
C01E C00X C00Z C00U 58.9(3) . . . . ?
C01E C00X C00Z C026 -117.6(3) . . . . ?
C01F N3 C2 N4 179.0(2) . . . . ?
C01F N3 C01N C016 -179.5(3) . . . . ?
C01F C012 C01P C024 -175.5(3) . . . . ?
C01G C00P C027 C02W 174.4(3) . . . . ?
C01H N4 C2 N3 175.6(2) . . . . ?
C01H N4 C016 C01N -175.6(3) . . . . ?
C01H C00V C013 O6 -0.4(4) . . . . ?
C01H C00V C013 C00Q 179.0(2) . . . . ?
C01I C01A C01Q N2 110.4(3) . . . . ?
C01I C02W C03I C039 56.4(4) . . . . ?
C01I C02W C03I C03C 176.3(3) . . . . ?
C01I C02W C03I C03K -62.9(4) . . . . ?
C01J C00X C00Z C00U 176.7(3) . . . . ?
C01J C00X C00Z C026 0.2(4) . . . . ?
C01K C01C C022 N1 96.5(3) . . . . ?
C01K C02A C02X C032 118.5(3) . . . . ?
C01K C02A C02X C033 -1.9(4) . . . . ?
C01K C02A C02X C03D -122.3(3) . . . . ?
C01L C00O C00R C024 174.7(3) . . . . ?
C01L C00O C010 O3 9.5(4) . . . . ?
C01L C00O C010 C012 -170.0(3) . . . . ?
C01N N3 C2 N4 -0.4(3) . . . . ?
C01N N3 C01F C012 -24.3(4) . . . . ?
C01P C012 C01F N3 106.0(3) . . . . ?
C01P C024 C02S C03H -175.0(3) . . . . ?
C01P C024 C02S C03J -55.8(4) . . . . ?
C01P C024 C02S C03M 63.9(4) . . . . ?
C01Q N2 C1 N1 -177.4(2) . . . . ?
C01Q N2 C035 C029 177.4(3) . . . . ?
C01Q C01A C01I C02W -177.7(3) . . . . ?
C01R C017 C01Y C02K 2.3(4) . . . . ?
C01R C017 C020 C01W -178.4(3) . . . . ?
C01R C017 C020 C021 63.1(3) . . . . ?
C01R C017 C020 C025 -58.6(3) . . . . ?
C01S C00Q C013 O6 -1.3(4) . . . . ?
C01S C00Q C013 C00V 179.3(3) . . . . ?
C01U N5 C3 N6 172.7(2) . . . . ?
C01U N5 C4 C036 -172.7(3) . . . . ?
C01V C015 C01D O4 -169.0(3) . . . . ?
C01V C015 C01D C011 11.6(4) . . . . ?
C01V C015 C02E C01O 113.3(3) . . . . ?
C01V C015 C02E C02L -125.5(3) . . . . ?
C01V C015 C02E C037 -7.4(4) . . . . ?
C01V C028 C02J C038 174.1(3) . . . . ?
C01V C028 C02J C03E -66.4(4) . . . . ?
C01V C028 C02J C03F 53.9(4) . . . . ?
C01Y C017 C01R O1 177.6(3) . . . . ?
C01Y C017 C01R C02P -1.6(4) . . . . ?
C01Y C017 C020 C01W 2.7(4) . . . . ?
C01Y C017 C020 C021 -115.8(3) . . . . ?
C01Y C017 C020 C025 122.4(3) . . . . ?
C01Y C02K C02O C02P -1.9(4) . . . . ?
C020 C017 C01R O1 -1.3(4) . . . . ?
C020 C017 C01R C02P 179.4(3) . . . . ?
C020 C017 C01Y C02K -178.8(3) . . . . ?
C022 N1 C1 N2 177.7(2) . . . . ?
C022 N1 C029 C035 -177.4(3) . . . . ?
C022 C01C C01K C02A -175.9(3) . . . . ?
C026 C02A C02X C032 -61.4(4) . . . . ?
C026 C02A C02X C033 178.2(3) . . . . ?
C026 C02A C02X C03D 57.8(4) . . . . ?
C027 C00P C01G C023 -125.3(3) . . . . ?
C027 C00P C01G C02B 112.9(3) . . . . ?
C027 C00P C01G C02M -7.6(4) . . . . ?
C027 C02W C03I C039 -124.3(3) . . . . ?
C027 C02W C03I C03C -4.4(4) . . . . ?
C027 C02W C03I C03K 116.5(3) . . . . ?
C028 C00Y C011 C018 -178.9(3) . . . . ?
C028 C00Y C011 C01D 2.5(4) . . . . ?
C029 N1 C1 N2 0.1(3) . . . . ?
C029 N1 C022 C01C -109.9(3) . . . . ?
C02C C00X C00Z C00U -63.4(4) . . . . ?
C02C C00X C00Z C026 120.1(3) . . . . ?
C02E C015 C01D O4 11.6(4) . . . . ?
C02E C015 C01D C011 -167.8(3) . . . . ?
C02E C015 C01V C028 175.7(3) . . . . ?
C02G C02I C02K C01Y 65.3(3) . . . . ?
C02G C02I C02K C02O -113.2(3) . . . . ?
C02I C02K C02O C02P 176.7(3) . . . . ?
C02K C02O C02P C01R 2.5(4) . . . . ?
C02K C02O C02P C01U -175.6(3) . . . . ?
C4 N5 C3 N6 1.3(3) . . . . ?
C4 N5 C01U C02P -149.1(3) . . . . ?
C02Y C02I C02K C01Y -175.1(3) . . . . ?
C02Y C02I C02K C02O 6.4(4) . . . . ?
C030 C02I C02K C01Y -54.8(4) . . . . ?
C030 C02I C02K C02O 126.7(3) . . . . ?
C035 N2 C1 N1 -0.2(3) . . . . ?
C035 N2 C01Q C01A -46.7(4) . . . . ?
C036 N6 C3 N5 -0.7(3) . . . . ?
C036 N6 C018 C011 -14.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1000 electrons were 
found in a volume of 2738Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
6[C4H8O] per Asymmetric Unit 
which account for 960 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.989 -0.435 0.250 1261.2 499.9 '12 THF'
2 -0.738 0.265 0.750 1261.2 499.2 '12 THF'
3 -0.031 0.110 0.530 35.7 0.0 ?
4 -0.031 0.390 0.030 35.7 0.0 ?
5 0.031 0.610 0.970 35.7 0.0 ?
6 0.031 0.890 0.470 35.7 0.0 ?
7 0.278 0.034 0.427 18.4 0.0 ?
8 0.278 0.466 0.927 18.4 0.0 ?
9 0.722 0.534 0.073 18.4 0.0 ?
10 0.722 0.966 0.573 18.4 0.0 ?

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

data_mo_b220614c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2179630'
loop_
_audit_author_name
_audit_author_address
'Shi kai'
;Soochow University
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H141 Cl3 N6 Nd2 O6'
_chemical_formula_sum            'C121 H185 Cl3 N6 Nd2 O11.50'
_chemical_formula_weight         2302.57
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.000(2)
_cell_length_b                   21.841(2)
_cell_length_c                   32.617(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.453(4)
_cell_angle_gamma                90
_cell_volume                     12034(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0916 after correction.
The Ratio of minimum to maximum transmission is 0.7454.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            267931
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21868
_reflns_number_total             27573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.107
_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     1081
_refine_ls_number_reflns         27573
_refine_ls_number_restraints     2343
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+25.8784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C02O, C03M, C03H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C02O, C03M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C02O \\sim C03M \\sim C03O: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim
C00Q \\sim C2 \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X
\\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014
\\sim C1 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B
\\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01J
\\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim C01Q
\\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim C01X
\\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C024 \\sim C025
\\sim C026 \\sim C027 \\sim C028 \\sim C3 \\sim C02A \\sim C02B \\sim C02C
\\sim C02D \\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J
\\sim C02K \\sim C02L \\sim C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q
\\sim C02R \\sim C02S \\sim C02T \\sim C02U \\sim C02V \\sim C02W \\sim C02Y
\\sim C02Z \\sim C030 \\sim C032 \\sim C033 \\sim C035 \\sim C036 \\sim C037
\\sim C038 \\sim C03C \\sim C03G \\sim C03H \\sim C03J \\sim C03M \\sim C03O:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(C03M) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03H) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Y(H00C,H00D), C011(H01A,H01B), C01C(H01C,H01D), C01W(H01,
 H), C02A(H02G,H02H)
4.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00Q(H00Q), C2(H2), C012(H012), C1(H1), C019(H019),
 C01J(H01K), C01K(H01L), C01M(H01P), C01O(H01Q), C01S(H01X), C01T(H01Y),
 C01U(H01Z), C01Z(H5), C021(H021), C022(H022), C024(H024), C3(H3A), C02C(H02L),
 C02I(H02V)
4.c Idealised Me refined as rotating group:
 C01E(H01E,H01F,H01G), C01G(H01H,H01I,H01J), C01L(H01M,H01N,H01O), C01P(H01R,
 H01S,H01T), C01Q(H01U,H01V,H01W), C01X(H3,HA,HB), C01Y(H4,HC,HD), C020(H02A,
 H02B,H02C), C025(H02D,H02E,H02F), C02B(H02I,H02J,H02K), C02D(H02M,H02N,H02O),
 C02E(H02P,H02Q,H02R), C02F(H02S,H02T,H02U), C02J(H02W,H02X,H02Y), C02L(H02Z,HE,
 HF), C02M(H02,HG,HH), C02N(H6,HI,HJ), C02P(H7,HK,HL), C02Q(H8,HM,HN), C02R(H9,
 HO,HP), C02U(H10,HQ,HR), C02V(H11,HS,HT), C02Y(H12,HU,HV), C02Z(H13,HW,HX),
 C030(H03A,H03B,H03C), C033(H03D,H03E,H03F), C035(H03G,H03H,H03I), C036(H03J,
 H03K,H03L), C037(H03M,H03N,H03O), C038(H03P,H03Q,H03R), C03C(H03S,H03T,H03U),
 C03G(H03V,H03W,H03X), C03H(H03Y,HY,HZ), C03J(H03Z,H15,H16), C03M(H03,H17,H18),
 C03O(H14,H19,H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.53566(2) 0.58038(2) 0.63929(2) 0.01194(4) Uani 1 1 d . . . . .
Nd2 Nd 0.49112(2) 0.76191(2) 0.61511(2) 0.01178(4) Uani 1 1 d . . . . .
Cl2 Cl 0.49533(4) 0.65097(3) 0.56571(2) 0.01362(14) Uani 1 1 d . . . . .
Cl3 Cl 0.62281(4) 0.69319(3) 0.65463(2) 0.01518(14) Uani 1 1 d . . . . .
Cl1 Cl 0.41644(4) 0.66682(3) 0.66035(2) 0.01533(14) Uani 1 1 d . . . . .
O3 O 0.65129(12) 0.54242(10) 0.62540(7) 0.0169(4) Uani 1 1 d . . . . .
O6 O 0.55420(13) 0.80393(9) 0.56554(6) 0.0156(4) Uani 1 1 d . . . . .
O2 O 0.45029(13) 0.51130(10) 0.61065(6) 0.0162(4) Uani 1 1 d . . . . .
O4 O 0.51885(13) 0.82887(9) 0.66640(6) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.36510(12) 0.78272(10) 0.59335(7) 0.0166(4) Uani 1 1 d . . . . .
O1 O 0.53771(13) 0.55565(10) 0.70544(6) 0.0173(4) Uani 1 1 d . . . . .
N1 N 0.29732(15) 0.58137(12) 0.57353(8) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.30357(15) 0.65890(12) 0.53268(8) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.72283(15) 0.64043(11) 0.56387(8) 0.0150(5) Uani 1 1 d . . . . .
N5 N 0.61615(16) 0.67989(12) 0.75799(8) 0.0175(5) Uani 1 1 d . . . . .
N4 N 0.73752(15) 0.73655(11) 0.57935(8) 0.0148(5) Uani 1 1 d . . . . .
N6 N 0.53040(16) 0.75281(12) 0.74647(8) 0.0183(6) Uani 1 1 d . . . . .
C00J C 0.31625(19) 0.47945(14) 0.60303(10) 0.0173(6) Uani 1 1 d . U . . .
C00K C 0.61853(18) 0.90337(14) 0.48509(10) 0.0167(6) Uani 1 1 d . U . . .
H00K H 0.596649 0.928054 0.462677 0.020 Uiso 1 1 calc R U . . .
C00L C 0.29251(19) 0.54392(14) 0.61149(10) 0.0184(6) Uani 1 1 d . U . . .
H00A H 0.237797 0.544624 0.619155 0.022 Uiso 1 1 calc R U . . .
H00B H 0.328275 0.561056 0.634719 0.022 Uiso 1 1 calc R U . . .
C00M C 0.59835(18) 0.83656(13) 0.54206(9) 0.0149(6) Uani 1 1 d . U . . .
C00N C 0.5012(2) 0.97381(15) 0.72012(10) 0.0205(6) Uani 1 1 d . U . . .
H00N H 0.514390 1.015829 0.717698 0.025 Uiso 1 1 calc R U . . .
C00O C 0.56612(18) 0.87245(14) 0.50756(9) 0.0153(6) Uani 1 1 d . U . . .
C00P C 0.39709(19) 0.46802(14) 0.59904(9) 0.0160(6) Uani 1 1 d . U . . .
C00Q C 0.2590(2) 0.43549(15) 0.59325(10) 0.0212(6) Uani 1 1 d . U . . .
H00Q H 0.205455 0.444989 0.596305 0.025 Uiso 1 1 calc R U . . .
C2 C 0.68712(18) 0.69478(14) 0.56229(9) 0.0148(6) Uani 1 1 d . U . . .
H2 H 0.634169 0.702472 0.550835 0.018 Uiso 1 1 calc R U . . .
C00S C 0.54750(19) 0.53900(14) 0.74494(9) 0.0164(6) Uani 1 1 d . U . . .
C00T C 0.53016(19) 0.93290(14) 0.69261(9) 0.0168(6) Uani 1 1 d . U . . .
C00U C 0.76661(19) 0.47578(14) 0.63591(10) 0.0184(6) Uani 1 1 d . U . . .
C00V C 0.24156(18) 0.83884(14) 0.59166(9) 0.0155(6) Uani 1 1 d . U . . .
C00W C 0.60557(19) 0.56842(14) 0.77236(9) 0.0167(6) Uani 1 1 d . U . . .
C00X C 0.71351(18) 0.51607(14) 0.61136(9) 0.0154(6) Uani 1 1 d . U . . .
C00Y C 0.31629(19) 0.72213(14) 0.51838(10) 0.0172(6) Uani 1 1 d . U . . .
H00C H 0.304567 0.723780 0.487978 0.021 Uiso 1 1 calc R U . . .
H00D H 0.372555 0.733418 0.525542 0.021 Uiso 1 1 calc R U . . .
C00Z C 0.26494(18) 0.76757(14) 0.53741(9) 0.0146(6) Uani 1 1 d . U . . .
C010 C 0.49986(19) 0.39887(14) 0.57008(10) 0.0185(6) Uani 1 1 d . U . . .
C011 C 0.65402(19) 0.61918(14) 0.75679(10) 0.0183(6) Uani 1 1 d . U . . .
H01A H 0.706135 0.620538 0.773694 0.022 Uiso 1 1 calc R U . . .
H01B H 0.663404 0.610017 0.728013 0.022 Uiso 1 1 calc R U . . .
C012 C 0.3559(2) 0.36772(15) 0.57312(10) 0.0202(6) Uani 1 1 d . U . . .
H012 H 0.369547 0.329145 0.562474 0.024 Uiso 1 1 calc R U . . .
C013 C 0.41665(19) 0.41117(14) 0.58185(9) 0.0161(6) Uani 1 1 d . U . . .
C014 C 0.46745(19) 0.85236(14) 0.72901(10) 0.0183(6) Uani 1 1 d . U . . .
C1 C 0.30184(18) 0.64232(14) 0.57192(9) 0.0164(6) Uani 1 1 d . U . . .
H1 H 0.303539 0.669318 0.594836 0.020 Uiso 1 1 calc R U . . .
C016 C 0.50613(19) 0.87022(14) 0.69466(9) 0.0161(6) Uani 1 1 d . U . . .
C017 C 0.29274(18) 0.79622(14) 0.57506(9) 0.0152(6) Uani 1 1 d . U . . .
C018 C 0.47681(18) 0.87404(14) 0.49303(9) 0.0152(6) Uani 1 1 d . U . . .
C019 C 0.19004(19) 0.77873(15) 0.51708(10) 0.0184(6) Uani 1 1 d . U . . .
H019 H 0.173584 0.758232 0.491887 0.022 Uiso 1 1 calc R U . . .
C01A C 0.68147(18) 0.83528(13) 0.55121(9) 0.0149(6) Uani 1 1 d . U . . .
C01B C 0.50059(19) 0.49238(15) 0.76124(9) 0.0189(6) Uani 1 1 d . U . . .
C01C C 0.71783(18) 0.80087(13) 0.58841(9) 0.0148(6) Uani 1 1 d . U . . .
H01C H 0.766708 0.822231 0.599984 0.018 Uiso 1 1 calc R U . . .
H01D H 0.680576 0.801245 0.609656 0.018 Uiso 1 1 calc R U . . .
C01D C 0.70102(18) 0.90085(14) 0.49302(10) 0.0165(6) Uani 1 1 d . U . . .
C01E C 0.5058(2) 0.33632(15) 0.54919(11) 0.0247(7) Uani 1 1 d . U . . .
H01E H 0.495697 0.303784 0.568612 0.037 Uiso 1 1 calc R U . . .
H01F H 0.558981 0.331264 0.540783 0.037 Uiso 1 1 calc R U . . .
H01G H 0.466520 0.333990 0.524833 0.037 Uiso 1 1 calc R U . . .
C01F C 0.2771(2) 0.37755(15) 0.57904(11) 0.0226(7) Uani 1 1 d . U . . .
C01G C 0.4549(2) 0.92046(15) 0.45803(10) 0.0216(7) Uani 1 1 d . U . . .
H01H H 0.481840 0.909387 0.434048 0.032 Uiso 1 1 calc R U . . .
H01I H 0.471432 0.961566 0.467459 0.032 Uiso 1 1 calc R U . . .
H01J H 0.397503 0.919934 0.450314 0.032 Uiso 1 1 calc R U . . .
C01H C 0.4546(2) 0.95778(15) 0.75081(10) 0.0216(7) Uani 1 1 d . U . . .
C01J C 0.62020(19) 0.55090(14) 0.81355(9) 0.0180(6) Uani 1 1 d . U . . .
H01K H 0.660600 0.571134 0.830983 0.022 Uiso 1 1 calc R U . . .
C01K C 0.73147(18) 0.86611(14) 0.52680(9) 0.0159(6) Uani 1 1 d . U . . .
H01L H 0.787201 0.863219 0.533470 0.019 Uiso 1 1 calc R U . . .
C01L C 0.5611(2) 0.39913(16) 0.60825(10) 0.0220(7) Uani 1 1 d . U . . .
H01M H 0.560239 0.438945 0.622046 0.033 Uiso 1 1 calc R U . . .
H01N H 0.613849 0.391792 0.599899 0.033 Uiso 1 1 calc R U . . .
H01O H 0.548269 0.366800 0.627262 0.033 Uiso 1 1 calc R U . . .
C01M C 0.7993(2) 0.64809(16) 0.58264(11) 0.0233(7) Uani 1 1 d . U . . .
H01P H 0.838250 0.616998 0.587858 0.028 Uiso 1 1 calc R U . . .
C01N C 0.73118(18) 0.52938(14) 0.57081(10) 0.0173(6) Uani 1 1 d . U . . .
C01O C 0.80832(19) 0.70802(15) 0.59215(10) 0.0214(7) Uani 1 1 d . U . . .
H01Q H 0.854804 0.726996 0.605232 0.026 Uiso 1 1 calc R U . . .
C01P C 0.7268(2) 0.92155(17) 0.41978(11) 0.0267(7) Uani 1 1 d . U . . .
H01R H 0.672092 0.935009 0.412137 0.040 Uiso 1 1 calc R U . . .
H01S H 0.730417 0.877270 0.415550 0.040 Uiso 1 1 calc R U . . .
H01T H 0.761848 0.942754 0.402574 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.4535(2) 0.81020(15) 0.47604(10) 0.0225(7) Uani 1 1 d . U . . .
H01U H 0.395889 0.808199 0.469224 0.034 Uiso 1 1 calc R U . . .
H01V H 0.470319 0.779189 0.496909 0.034 Uiso 1 1 calc R U . . .
H01W H 0.479286 0.802486 0.451149 0.034 Uiso 1 1 calc R U . . .
C01R C 0.7629(2) 0.46810(15) 0.68244(10) 0.0209(7) Uani 1 1 d . U . . .
C01S C 0.7948(2) 0.50251(15) 0.55430(11) 0.0215(6) Uani 1 1 d . U . . .
H01X H 0.804957 0.513000 0.527119 0.026 Uiso 1 1 calc R U . . .
C01T C 0.82789(19) 0.44949(15) 0.61720(11) 0.0218(7) Uani 1 1 d . U . . .
H01Y H 0.861591 0.421676 0.633201 0.026 Uiso 1 1 calc R U . . .
C01U C 0.3017(2) 0.60739(15) 0.50903(10) 0.0233(7) Uani 1 1 d . U . . .
H01Z H 0.302921 0.605938 0.479994 0.028 Uiso 1 1 calc R U . . .
C01V C 0.8440(2) 0.46055(15) 0.57683(11) 0.0225(7) Uani 1 1 d . U . . .
C01W C 0.68769(19) 0.58115(14) 0.54780(10) 0.0172(6) Uani 1 1 d . U . . .
H01 H 0.692416 0.577509 0.517922 0.021 Uiso 1 1 calc R U . . .
H H 0.630844 0.579592 0.551775 0.021 Uiso 1 1 calc R U . . .
C01X C 0.42789(19) 0.89111(15) 0.52795(10) 0.0202(7) Uani 1 1 d . U . . .
H3 H 0.442100 0.932493 0.537770 0.030 Uiso 1 1 calc R U . . .
HA H 0.438783 0.861943 0.550715 0.030 Uiso 1 1 calc R U . . .
HB H 0.371450 0.889830 0.517743 0.030 Uiso 1 1 calc R U . . .
C01Y C 0.7409(2) 1.00572(15) 0.47277(11) 0.0237(7) Uani 1 1 d . U . . .
H4 H 0.685359 1.016863 0.465230 0.036 Uiso 1 1 calc R U . . .
HC H 0.774379 1.029006 0.455759 0.036 Uiso 1 1 calc R U . . .
HD H 0.756180 1.015204 0.501948 0.036 Uiso 1 1 calc R U . . .
C01Z C 0.16719(19) 0.84868(15) 0.57034(10) 0.0181(6) Uani 1 1 d . U . . .
H5 H 0.133172 0.877037 0.581660 0.022 Uiso 1 1 calc R U . . .
C020 C 0.5204(2) 0.44846(16) 0.53944(10) 0.0244(7) Uani 1 1 d . U . . .
H02A H 0.484852 0.444749 0.513755 0.037 Uiso 1 1 calc R U . . .
H02B H 0.575309 0.443137 0.533596 0.037 Uiso 1 1 calc R U . . .
H02C H 0.514200 0.489042 0.551483 0.037 Uiso 1 1 calc R U . . .
C021 C 0.5175(2) 0.47751(15) 0.80274(9) 0.0186(6) Uani 1 1 d . U . . .
H021 H 0.486195 0.446700 0.813569 0.022 Uiso 1 1 calc R U . . .
C022 C 0.2978(2) 0.55862(16) 0.53436(10) 0.0241(7) Uani 1 1 d . U . . .
H022 H 0.295855 0.516715 0.526518 0.029 Uiso 1 1 calc R U . . .
C024 C 0.4415(2) 0.89550(15) 0.75602(10) 0.0211(6) Uani 1 1 d . U . . .
H024 H 0.414425 0.882145 0.778349 0.025 Uiso 1 1 calc R U . . .
C025 C 0.2782(2) 0.82601(16) 0.66776(10) 0.0240(7) Uani 1 1 d . U . . .
H02D H 0.317006 0.795192 0.661489 0.036 Uiso 1 1 calc R U . . .
H02E H 0.227625 0.805969 0.670830 0.036 Uiso 1 1 calc R U . . .
H02F H 0.297407 0.847031 0.693497 0.036 Uiso 1 1 calc R U . . .
C026 C 0.75182(19) 0.93668(14) 0.46549(10) 0.0190(6) Uani 1 1 d . U . . .
C027 C 0.13892(19) 0.81963(15) 0.53327(10) 0.0188(6) Uani 1 1 d . U . . .
C028 C 0.26657(19) 0.87280(15) 0.63243(10) 0.0185(6) Uani 1 1 d . U . . .
C3 C 0.54105(19) 0.69290(14) 0.74545(9) 0.0168(6) Uani 1 1 d . U . . .
H3A H 0.501092 0.663665 0.737031 0.020 Uiso 1 1 calc R U . . .
C02A C 0.45398(19) 0.78567(15) 0.73632(10) 0.0191(6) Uani 1 1 d . U . . .
H02G H 0.421163 0.780887 0.759340 0.023 Uiso 1 1 calc R U . . .
H02H H 0.424809 0.767382 0.711310 0.023 Uiso 1 1 calc R U . . .
C02B C 0.6128(2) 1.02092(16) 0.66843(12) 0.0299(8) Uani 1 1 d . U . . .
H02I H 0.638053 1.025842 0.696769 0.045 Uiso 1 1 calc R U . . .
H02J H 0.566610 1.047894 0.663944 0.045 Uiso 1 1 calc R U . . .
H02K H 0.650681 1.031652 0.649038 0.045 Uiso 1 1 calc R U . . .
C02C C 0.6561(2) 0.73403(16) 0.76640(12) 0.0292(8) Uani 1 1 d . U . . .
H02L H 0.710925 0.738527 0.775334 0.035 Uiso 1 1 calc R U . . .
C02D C 0.4673(2) 0.42408(17) 0.69958(11) 0.0271(8) Uani 1 1 d . U . . .
H02M H 0.495049 0.452395 0.682864 0.041 Uiso 1 1 calc R U . . .
H02N H 0.423974 0.404219 0.682121 0.041 Uiso 1 1 calc R U . . .
H02O H 0.504383 0.392908 0.711645 0.041 Uiso 1 1 calc R U . . .
C02E C 0.34203(19) 0.91008(15) 0.62992(11) 0.0218(7) Uani 1 1 d . U . . .
H02P H 0.357816 0.929727 0.656594 0.033 Uiso 1 1 calc R U . . .
H02Q H 0.332135 0.941516 0.608527 0.033 Uiso 1 1 calc R U . . .
H02R H 0.384481 0.882888 0.623044 0.033 Uiso 1 1 calc R U . . .
C02F C 0.7805(2) 0.53130(16) 0.70261(11) 0.0282(8) Uani 1 1 d . U . . .
H02S H 0.742672 0.561445 0.689811 0.042 Uiso 1 1 calc R U . . .
H02T H 0.834413 0.543903 0.698635 0.042 Uiso 1 1 calc R U . . .
H02U H 0.775437 0.528673 0.732200 0.042 Uiso 1 1 calc R U . . .
C02G C 0.5772(2) 0.50467(15) 0.82968(10) 0.0196(6) Uani 1 1 d . U . . .
C02H C 0.4337(2) 0.45947(16) 0.73402(10) 0.0231(7) Uani 1 1 d . U . . .
C02I C 0.6025(2) 0.77959(17) 0.75955(12) 0.0318(8) Uani 1 1 d . U . . .
H02V H 0.612474 0.822163 0.763069 0.038 Uiso 1 1 calc R U . . .
C02J C 0.6612(2) 0.91388(17) 0.66648(12) 0.0275(8) Uani 1 1 d . U . . .
H02W H 0.693143 0.922464 0.643946 0.041 Uiso 1 1 calc R U . . .
H02X H 0.646044 0.870562 0.665772 0.041 Uiso 1 1 calc R U . . .
H02Y H 0.692098 0.923139 0.692944 0.041 Uiso 1 1 calc R U . . .
C02K C 0.5864(2) 0.95378(14) 0.66142(10) 0.0194(6) Uani 1 1 d . U . . .
C02L C 0.1556(2) 0.35206(19) 0.53119(13) 0.0358(9) Uani 1 1 d . U . . .
H02Z H 0.131883 0.391072 0.538170 0.054 Uiso 1 1 calc R U . . .
HE H 0.113664 0.321674 0.524503 0.054 Uiso 1 1 calc R U . . .
HF H 0.185020 0.357800 0.507319 0.054 Uiso 1 1 calc R U . . .
C02M C 0.6833(2) 0.44395(17) 0.69312(11) 0.0265(7) Uani 1 1 d . U . . .
H02 H 0.684626 0.440363 0.723141 0.040 Uiso 1 1 calc R U . . .
HG H 0.673048 0.403647 0.680428 0.040 Uiso 1 1 calc R U . . .
HH H 0.641147 0.472371 0.682635 0.040 Uiso 1 1 calc R U . . .
C02N C 0.8262(2) 0.42312(17) 0.70219(11) 0.0303(8) Uani 1 1 d . U . . .
H6 H 0.879045 0.438593 0.698390 0.046 Uiso 1 1 calc R U . . .
HI H 0.818468 0.382942 0.688978 0.046 Uiso 1 1 calc R U . . .
HJ H 0.821396 0.419266 0.731733 0.046 Uiso 1 1 calc R U . . .
C02O C 0.9174(2) 0.43317(17) 0.56031(12) 0.0294(8) Uani 1 1 d . U . . .
C02P C 0.2029(2) 0.91871(16) 0.64287(11) 0.0240(7) Uani 1 1 d . U . . .
H7 H 0.153322 0.896837 0.645411 0.036 Uiso 1 1 calc R U . . .
HK H 0.194138 0.949271 0.620826 0.036 Uiso 1 1 calc R U . . .
HL H 0.220665 0.939212 0.668997 0.036 Uiso 1 1 calc R U . . .
C02Q C 0.3723(2) 0.50676(18) 0.71579(11) 0.0288(8) Uani 1 1 d . U . . .
H8 H 0.346379 0.525366 0.738099 0.043 Uiso 1 1 calc R U . . .
HM H 0.332514 0.486371 0.696373 0.043 Uiso 1 1 calc R U . . .
HN H 0.398864 0.538649 0.701307 0.043 Uiso 1 1 calc R U . . .
C02R C 0.8399(2) 0.92201(16) 0.47525(11) 0.0250(7) Uani 1 1 d . U . . .
H9 H 0.870303 0.945574 0.456858 0.037 Uiso 1 1 calc R U . . .
HO H 0.848515 0.878168 0.471162 0.037 Uiso 1 1 calc R U . . .
HP H 0.857468 0.932905 0.503972 0.037 Uiso 1 1 calc R U . . .
C02S C 0.2122(2) 0.32953(16) 0.56818(12) 0.0287(8) Uani 1 1 d . U . . .
C02T C 0.5930(2) 0.48182(15) 0.87461(10) 0.0208(7) Uani 1 1 d . U . . .
C02U C -0.0056(2) 0.82694(18) 0.54192(11) 0.0277(8) Uani 1 1 d . U . . .
H10 H -0.003799 0.784963 0.552598 0.042 Uiso 1 1 calc R U . . .
HQ H -0.058339 0.835294 0.527641 0.042 Uiso 1 1 calc R U . . .
HR H 0.005690 0.855738 0.564862 0.042 Uiso 1 1 calc R U . . .
C02V C 0.5460(2) 0.94916(17) 0.61721(11) 0.0270(7) Uani 1 1 d . U . . .
H11 H 0.498784 0.975238 0.614153 0.041 Uiso 1 1 calc R U . . .
HS H 0.530564 0.906589 0.611188 0.041 Uiso 1 1 calc R U . . .
HT H 0.582756 0.962697 0.597965 0.041 Uiso 1 1 calc R U . . .
C02W C 0.05643(19) 0.83446(16) 0.51167(10) 0.0220(7) Uani 1 1 d . U . . .
C02Y C 0.3890(3) 0.4134(2) 0.75827(12) 0.0386(10) Uani 1 1 d . U . . .
H12 H 0.425291 0.380793 0.769036 0.058 Uiso 1 1 calc R U . . .
HU H 0.345289 0.395522 0.739991 0.058 Uiso 1 1 calc R U . . .
HV H 0.367963 0.434281 0.781267 0.058 Uiso 1 1 calc R U . . .
C02Z C 0.6100(2) 0.41322(16) 0.87470(11) 0.0289(8) Uani 1 1 d . U . . .
H13 H 0.563019 0.391332 0.862120 0.043 Uiso 1 1 calc R U . . .
HW H 0.623239 0.399134 0.903162 0.043 Uiso 1 1 calc R U . . .
HX H 0.654564 0.405120 0.858866 0.043 Uiso 1 1 calc R U . . .
C030 C 0.6638(2) 0.51405(19) 0.89828(11) 0.0319(8) Uani 1 1 d . U . . .
H03A H 0.711170 0.506701 0.884437 0.048 Uiso 1 1 calc R U . . .
H03B H 0.672184 0.497994 0.926489 0.048 Uiso 1 1 calc R U . . .
H03C H 0.653417 0.558145 0.899111 0.048 Uiso 1 1 calc R U . . .
C032 C 0.4184(2) 1.00688(17) 0.77651(12) 0.0303(8) Uani 1 1 d . U . . .
C033 C 0.2464(3) 0.26752(19) 0.55676(18) 0.0505(12) Uani 1 1 d . U . . .
H03D H 0.274117 0.272341 0.532199 0.076 Uiso 1 1 calc R U . . .
H03E H 0.203207 0.237909 0.551004 0.076 Uiso 1 1 calc R U . . .
H03F H 0.283512 0.252729 0.579773 0.076 Uiso 1 1 calc R U . . .
C035 C 0.5191(2) 0.49337(18) 0.89703(11) 0.0297(8) Uani 1 1 d . U . . .
H03G H 0.505906 0.537050 0.895736 0.045 Uiso 1 1 calc R U . . .
H03H H 0.530055 0.480736 0.925942 0.045 Uiso 1 1 calc R U . . .
H03I H 0.474475 0.469641 0.883653 0.045 Uiso 1 1 calc R U . . .
C036 C 0.1655(3) 0.3200(2) 0.60530(14) 0.0416(10) Uani 1 1 d . U . . .
H03J H 0.201602 0.306738 0.629178 0.062 Uiso 1 1 calc R U . . .
H03K H 0.124816 0.288696 0.598604 0.062 Uiso 1 1 calc R U . . .
H03L H 0.140211 0.358619 0.611814 0.062 Uiso 1 1 calc R U . . .
C037 C 0.0329(2) 0.7933(2) 0.47458(13) 0.0428(11) Uani 1 1 d . U . . .
H03M H 0.067918 0.801141 0.453263 0.064 Uiso 1 1 calc R U . . .
H03N H -0.021961 0.801871 0.463500 0.064 Uiso 1 1 calc R U . . .
H03O H 0.037657 0.750290 0.483148 0.064 Uiso 1 1 calc R U . . .
C038 C 0.0565(2) 0.90185(19) 0.49693(13) 0.0354(9) Uani 1 1 d . U . . .
H03P H 0.065223 0.929025 0.520918 0.053 Uiso 1 1 calc R U . . .
H03Q H 0.005323 0.911417 0.481272 0.053 Uiso 1 1 calc R U . . .
H03R H 0.098837 0.907754 0.479283 0.053 Uiso 1 1 calc R U . . .
C03C C 0.3747(3) 0.9791(2) 0.81049(17) 0.0596(14) Uani 1 1 d . U . . .
H03S H 0.332663 0.951929 0.798121 0.089 Uiso 1 1 calc R U . . .
H03T H 0.351336 1.011935 0.825658 0.089 Uiso 1 1 calc R U . . .
H03U H 0.411983 0.955645 0.829480 0.089 Uiso 1 1 calc R U . . .
C03G C 0.3562(4) 1.0422(3) 0.7482(2) 0.0741(17) Uani 1 1 d . U . . .
H03V H 0.381404 1.061492 0.725942 0.111 Uiso 1 1 calc R U . . .
H03W H 0.332236 1.073737 0.764192 0.111 Uiso 1 1 calc R U . . .
H03X H 0.315014 1.013811 0.736396 0.111 Uiso 1 1 calc R U . . .
C03H C 0.9867(3) 0.4740(3) 0.5724(2) 0.0773(17) Uani 1 1 d . U . . .
H03Y H 0.979093 0.513076 0.557789 0.116 Uiso 1 1 calc R U . . .
HY H 1.035103 0.454302 0.565188 0.116 Uiso 1 1 calc R U . . .
HZ H 0.991432 0.481271 0.602248 0.116 Uiso 1 1 calc R U . . .
C03J C 0.4804(3) 1.0505(3) 0.79538(19) 0.0694(16) Uani 1 1 d . U . . .
H03Z H 0.456385 1.079530 0.813234 0.104 Uiso 1 1 calc R U . . .
H15 H 0.502975 1.072994 0.773467 0.104 Uiso 1 1 calc R U . . .
H16 H 0.522382 1.027569 0.811766 0.104 Uiso 1 1 calc R U . . .
C03M C 0.9073(4) 0.4238(4) 0.51458(19) 0.0881(19) Uani 1 1 d . U . . .
H03 H 0.954407 0.403665 0.506208 0.132 Uiso 1 1 calc R U . . .
H17 H 0.900083 0.463596 0.500732 0.132 Uiso 1 1 calc R U . . .
H18 H 0.860683 0.398161 0.506853 0.132 Uiso 1 1 calc R U . . .
C03O C 0.9382(4) 0.3711(3) 0.5791(2) 0.0833(18) Uani 1 1 d . U . . .
H14 H 0.950689 0.375394 0.609059 0.125 Uiso 1 1 calc R U . . .
H19 H 0.984342 0.354550 0.567341 0.125 Uiso 1 1 calc R U . . .
H20 H 0.893245 0.343253 0.573151 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Cl2 2.8702(7) . ?
Nd1 Cl3 2.8896(8) . ?
Nd1 Cl1 2.9080(8) . ?
Nd1 O3 2.226(2) . ?
Nd1 O2 2.225(2) . ?
Nd1 O1 2.221(2) . ?
Nd2 Cl2 2.9152(7) . ?
Nd2 Cl3 2.8771(8) . ?
Nd2 Cl1 2.9196(8) . ?
Nd2 O6 2.235(2) . ?
Nd2 O4 2.232(2) . ?
Nd2 O5 2.227(2) . ?
O3 C00X 1.330(4) . ?
O6 C00M 1.337(4) . ?
O2 C00P 1.333(4) . ?
O4 C016 1.325(4) . ?
O5 C017 1.338(4) . ?
O1 C00S 1.331(4) . ?
N1 C00L 1.494(4) . ?
N1 C1 1.335(4) . ?
N1 C022 1.372(4) . ?
N2 C00Y 1.481(4) . ?
N2 C1 1.334(4) . ?
N2 C01U 1.363(4) . ?
N3 C2 1.332(4) . ?
N3 C01M 1.384(4) . ?
N3 C01W 1.496(4) . ?
N5 C011 1.476(4) . ?
N5 C3 1.327(4) . ?
N5 C02C 1.376(4) . ?
N4 C2 1.330(4) . ?
N4 C01C 1.482(4) . ?
N4 C01O 1.378(4) . ?
N6 C3 1.322(4) . ?
N6 C02A 1.488(4) . ?
N6 C02I 1.381(4) . ?
C00J C00L 1.499(4) . ?
C00J C00P 1.417(4) . ?
C00J C00Q 1.379(5) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.390(4) . ?
C00K C01D 1.398(4) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M C00O 1.429(4) . ?
C00M C01A 1.411(4) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.394(4) . ?
C00N C01H 1.390(5) . ?
C00O C018 1.539(4) . ?
C00P C013 1.417(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C01F 1.394(5) . ?
C2 H2 0.9500 . ?
C00S C00W 1.410(4) . ?
C00S C01B 1.432(4) . ?
C00T C016 1.432(4) . ?
C00T C02K 1.541(4) . ?
C00U C00X 1.438(4) . ?
C00U C01R 1.535(4) . ?
C00U C01T 1.389(5) . ?
C00V C017 1.422(4) . ?
C00V C01Z 1.390(4) . ?
C00V C028 1.540(4) . ?
C00W C011 1.503(4) . ?
C00W C01J 1.392(4) . ?
C00X C01N 1.419(4) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C00Z 1.501(4) . ?
C00Z C017 1.411(4) . ?
C00Z C019 1.389(4) . ?
C010 C013 1.530(4) . ?
C010 C01E 1.535(4) . ?
C010 C01L 1.530(4) . ?
C010 C020 1.540(5) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 H012 0.9500 . ?
C012 C013 1.408(4) . ?
C012 C01F 1.390(5) . ?
C014 C016 1.416(4) . ?
C014 C024 1.395(4) . ?
C014 C02A 1.498(4) . ?
C1 H1 0.9500 . ?
C018 C01G 1.541(4) . ?
C018 C01Q 1.536(4) . ?
C018 C01X 1.530(4) . ?
C019 H019 0.9500 . ?
C019 C027 1.391(5) . ?
C01A C01C 1.500(4) . ?
C01A C01K 1.401(4) . ?
C01B C021 1.390(4) . ?
C01B C02H 1.540(4) . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01D C01K 1.389(4) . ?
C01D C026 1.529(4) . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01F C02S 1.535(5) . ?
C01G H01H 0.9800 . ?
C01G H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01H C024 1.392(5) . ?
C01H C032 1.533(5) . ?
C01J H01K 0.9500 . ?
C01J C02G 1.384(5) . ?
C01K H01L 0.9500 . ?
C01L H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01L H01O 0.9800 . ?
C01M H01P 0.9500 . ?
C01M C01O 1.350(5) . ?
C01N C01S 1.391(5) . ?
C01N C01W 1.505(4) . ?
C01O H01Q 0.9500 . ?
C01P H01R 0.9800 . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P C026 1.539(5) . ?
C01Q H01U 0.9800 . ?
C01Q H01V 0.9800 . ?
C01Q H01W 0.9800 . ?
C01R C02F 1.544(5) . ?
C01R C02M 1.530(5) . ?
C01R C02N 1.543(5) . ?
C01S H01X 0.9500 . ?
C01S C01V 1.393(5) . ?
C01T H01Y 0.9500 . ?
C01T C01V 1.396(5) . ?
C01U H01Z 0.9500 . ?
C01U C022 1.354(5) . ?
C01V C02O 1.534(5) . ?
C01W H01 0.9900 . ?
C01W H 0.9900 . ?
C01X H3 0.9800 . ?
C01X HA 0.9800 . ?
C01X HB 0.9800 . ?
C01Y H4 0.9800 . ?
C01Y HC 0.9800 . ?
C01Y HD 0.9800 . ?
C01Y C026 1.541(5) . ?
C01Z H5 0.9500 . ?
C01Z C027 1.402(4) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 0.9500 . ?
C021 C02G 1.398(4) . ?
C022 H022 0.9500 . ?
C024 H024 0.9500 . ?
C025 H02D 0.9800 . ?
C025 H02E 0.9800 . ?
C025 H02F 0.9800 . ?
C025 C028 1.536(4) . ?
C026 C02R 1.530(5) . ?
C027 C02W 1.532(4) . ?
C028 C02E 1.529(5) . ?
C028 C02P 1.542(4) . ?
C3 H3A 0.9500 . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02B H02I 0.9800 . ?
C02B H02J 0.9800 . ?
C02B H02K 0.9800 . ?
C02B C02K 1.543(5) . ?
C02C H02L 0.9500 . ?
C02C C02I 1.351(5) . ?
C02D H02M 0.9800 . ?
C02D H02N 0.9800 . ?
C02D H02O 0.9800 . ?
C02D C02H 1.526(5) . ?
C02E H02P 0.9800 . ?
C02E H02Q 0.9800 . ?
C02E H02R 0.9800 . ?
C02F H02S 0.9800 . ?
C02F H02T 0.9800 . ?
C02F H02U 0.9800 . ?
C02G C02T 1.543(4) . ?
C02H C02Q 1.540(5) . ?
C02H C02Y 1.534(5) . ?
C02I H02V 0.9500 . ?
C02J H02W 0.9800 . ?
C02J H02X 0.9800 . ?
C02J H02Y 0.9800 . ?
C02J C02K 1.535(5) . ?
C02K C02V 1.529(5) . ?
C02L H02Z 0.9800 . ?
C02L HE 0.9800 . ?
C02L HF 0.9800 . ?
C02L C02S 1.538(6) . ?
C02M H02 0.9800 . ?
C02M HG 0.9800 . ?
C02M HH 0.9800 . ?
C02N H6 0.9800 . ?
C02N HI 0.9800 . ?
C02N HJ 0.9800 . ?
C02O C03H 1.495(6) . ?
C02O C03M 1.496(7) . ?
C02O C03O 1.513(6) . ?
C02P H7 0.9800 . ?
C02P HK 0.9800 . ?
C02P HL 0.9800 . ?
C02Q H8 0.9800 . ?
C02Q HM 0.9800 . ?
C02Q HN 0.9800 . ?
C02R H9 0.9800 . ?
C02R HO 0.9800 . ?
C02R HP 0.9800 . ?
C02S C033 1.536(5) . ?
C02S C036 1.535(6) . ?
C02T C02Z 1.526(5) . ?
C02T C030 1.526(5) . ?
C02T C035 1.544(5) . ?
C02U H10 0.9800 . ?
C02U HQ 0.9800 . ?
C02U HR 0.9800 . ?
C02U C02W 1.532(5) . ?
C02V H11 0.9800 . ?
C02V HS 0.9800 . ?
C02V HT 0.9800 . ?
C02W C037 1.524(5) . ?
C02W C038 1.548(5) . ?
C02Y H12 0.9800 . ?
C02Y HU 0.9800 . ?
C02Y HV 0.9800 . ?
C02Z H13 0.9800 . ?
C02Z HW 0.9800 . ?
C02Z HX 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C032 C03C 1.527(6) . ?
C032 C03G 1.531(7) . ?
C032 C03J 1.502(6) . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C035 H03G 0.9800 . ?
C035 H03H 0.9800 . ?
C035 H03I 0.9800 . ?
C036 H03J 0.9800 . ?
C036 H03K 0.9800 . ?
C036 H03L 0.9800 . ?
C037 H03M 0.9800 . ?
C037 H03N 0.9800 . ?
C037 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C038 H03Q 0.9800 . ?
C038 H03R 0.9800 . ?
C03C H03S 0.9800 . ?
C03C H03T 0.9800 . ?
C03C H03U 0.9800 . ?
C03G H03V 0.9800 . ?
C03G H03W 0.9800 . ?
C03G H03X 0.9800 . ?
C03H H03Y 0.9800 . ?
C03H HY 0.9800 . ?
C03H HZ 0.9800 . ?
C03J H03Z 0.9800 . ?
C03J H15 0.9800 . ?
C03J H16 0.9800 . ?
C03M H03 0.9800 . ?
C03M H17 0.9800 . ?
C03M H18 0.9800 . ?
C03O H14 0.9800 . ?
C03O H19 0.9800 . ?
C03O H20 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
Cl2 Nd1 Cl3 75.90(2) . . ?
Cl2 Nd1 Cl1 75.02(2) . . ?
Cl3 Nd1 Cl1 76.29(2) . . ?
O3 Nd1 Cl2 99.40(6) . . ?
O3 Nd1 Cl3 84.58(6) . . ?
O3 Nd1 Cl1 160.83(6) . . ?
O2 Nd1 Cl2 85.98(6) . . ?
O2 Nd1 Cl3 161.52(6) . . ?
O2 Nd1 Cl1 95.76(6) . . ?
O2 Nd1 O3 102.19(8) . . ?
O1 Nd1 Cl2 156.82(6) . . ?
O1 Nd1 Cl3 95.01(6) . . ?
O1 Nd1 Cl1 82.16(6) . . ?
O1 Nd1 O3 100.92(8) . . ?
O1 Nd1 O2 100.45(8) . . ?
Cl2 Nd2 Cl1 74.17(2) . . ?
Cl3 Nd2 Cl2 75.40(2) . . ?
Cl3 Nd2 Cl1 76.30(2) . . ?
O6 Nd2 Cl2 84.14(6) . . ?
O6 Nd2 Cl3 97.23(6) . . ?
O6 Nd2 Cl1 158.27(6) . . ?
O4 Nd2 Cl2 160.49(6) . . ?
O4 Nd2 Cl3 85.29(6) . . ?
O4 Nd2 Cl1 98.88(6) . . ?
O4 Nd2 O6 101.25(8) . . ?
O5 Nd2 Cl2 94.36(6) . . ?
O5 Nd2 Cl3 157.17(6) . . ?
O5 Nd2 Cl1 81.31(6) . . ?
O5 Nd2 O6 102.02(8) . . ?
O5 Nd2 O4 102.69(8) . . ?
Nd1 Cl2 Nd2 90.15(2) . . ?
Nd2 Cl3 Nd1 90.53(2) . . ?
Nd1 Cl1 Nd2 89.33(2) . . ?
C00X O3 Nd1 170.3(2) . . ?
C00M O6 Nd2 168.31(19) . . ?
C00P O2 Nd1 171.7(2) . . ?
C016 O4 Nd2 158.5(2) . . ?
C017 O5 Nd2 172.0(2) . . ?
C00S O1 Nd1 173.5(2) . . ?
C1 N1 C00L 126.0(3) . . ?
C1 N1 C022 108.6(3) . . ?
C022 N1 C00L 125.5(3) . . ?
C1 N2 C00Y 125.1(3) . . ?
C1 N2 C01U 108.5(3) . . ?
C01U N2 C00Y 125.9(3) . . ?
C2 N3 C01M 108.1(3) . . ?
C2 N3 C01W 126.6(3) . . ?
C01M N3 C01W 125.3(3) . . ?
C3 N5 C011 126.3(3) . . ?
C3 N5 C02C 108.3(3) . . ?
C02C N5 C011 124.8(3) . . ?
C2 N4 C01C 125.8(3) . . ?
C2 N4 C01O 108.4(3) . . ?
C01O N4 C01C 125.3(3) . . ?
C3 N6 C02A 126.2(3) . . ?
C3 N6 C02I 107.9(3) . . ?
C02I N6 C02A 125.9(3) . . ?
C00P C00J C00L 117.8(3) . . ?
C00Q C00J C00L 119.9(3) . . ?
C00Q C00J C00P 121.5(3) . . ?
C00O C00K H00K 117.5 . . ?
C00O C00K C01D 124.9(3) . . ?
C01D C00K H00K 117.5 . . ?
N1 C00L C00J 108.7(3) . . ?
N1 C00L H00A 109.9 . . ?
N1 C00L H00B 109.9 . . ?
C00J C00L H00A 109.9 . . ?
C00J C00L H00B 109.9 . . ?
H00A C00L H00B 108.3 . . ?
O6 C00M C00O 123.6(3) . . ?
O6 C00M C01A 118.8(3) . . ?
C01A C00M C00O 117.6(3) . . ?
C00T C00N H00N 117.5 . . ?
C01H C00N H00N 117.5 . . ?
C01H C00N C00T 125.0(3) . . ?
C00K C00O C00M 118.0(3) . . ?
C00K C00O C018 119.7(3) . . ?
C00M C00O C018 122.2(3) . . ?
O2 C00P C00J 118.9(3) . . ?
O2 C00P C013 123.5(3) . . ?
C00J C00P C013 117.6(3) . . ?
C00J C00Q H00Q 118.9 . . ?
C00J C00Q C01F 122.2(3) . . ?
C01F C00Q H00Q 118.9 . . ?
N3 C2 H2 125.5 . . ?
N4 C2 N3 109.0(3) . . ?
N4 C2 H2 125.5 . . ?
O1 C00S C00W 119.5(3) . . ?
O1 C00S C01B 122.6(3) . . ?
C00W C00S C01B 117.9(3) . . ?
C00N C00T C016 117.4(3) . . ?
C00N C00T C02K 121.7(3) . . ?
C016 C00T C02K 121.0(3) . . ?
C00X C00U C01R 121.6(3) . . ?
C01T C00U C00X 117.6(3) . . ?
C01T C00U C01R 120.3(3) . . ?
C017 C00V C028 121.5(3) . . ?
C01Z C00V C017 118.2(3) . . ?
C01Z C00V C028 120.3(3) . . ?
C00S C00W C011 119.5(3) . . ?
C01J C00W C00S 121.5(3) . . ?
C01J C00W C011 118.9(3) . . ?
O3 C00X C00U 123.2(3) . . ?
O3 C00X C01N 119.5(3) . . ?
C01N C00X C00U 117.3(3) . . ?
N2 C00Y H00C 109.2 . . ?
N2 C00Y H00D 109.2 . . ?
N2 C00Y C00Z 112.0(2) . . ?
H00C C00Y H00D 107.9 . . ?
C00Z C00Y H00C 109.2 . . ?
C00Z C00Y H00D 109.2 . . ?
C017 C00Z C00Y 120.0(3) . . ?
C019 C00Z C00Y 117.6(3) . . ?
C019 C00Z C017 122.5(3) . . ?
C013 C010 C01E 112.1(3) . . ?
C013 C010 C020 108.8(3) . . ?
C01E C010 C020 107.9(3) . . ?
C01L C010 C013 111.0(3) . . ?
C01L C010 C01E 107.0(3) . . ?
C01L C010 C020 110.0(3) . . ?
N5 C011 C00W 113.4(3) . . ?
N5 C011 H01A 108.9 . . ?
N5 C011 H01B 108.9 . . ?
C00W C011 H01A 108.9 . . ?
C00W C011 H01B 108.9 . . ?
H01A C011 H01B 107.7 . . ?
C013 C012 H012 117.8 . . ?
C01F C012 H012 117.8 . . ?
C01F C012 C013 124.3(3) . . ?
C00P C013 C010 121.2(3) . . ?
C012 C013 C00P 118.1(3) . . ?
C012 C013 C010 120.6(3) . . ?
C016 C014 C02A 119.1(3) . . ?
C024 C014 C016 121.4(3) . . ?
C024 C014 C02A 119.4(3) . . ?
N1 C1 H1 125.8 . . ?
N2 C1 N1 108.4(3) . . ?
N2 C1 H1 125.8 . . ?
O4 C016 C00T 123.3(3) . . ?
O4 C016 C014 119.3(3) . . ?
C014 C016 C00T 117.4(3) . . ?
O5 C017 C00V 123.1(3) . . ?
O5 C017 C00Z 119.4(3) . . ?
C00Z C017 C00V 117.5(3) . . ?
C00O C018 C01G 113.0(3) . . ?
C01Q C018 C00O 107.3(3) . . ?
C01Q C018 C01G 107.4(3) . . ?
C01X C018 C00O 112.1(2) . . ?
C01X C018 C01G 106.6(3) . . ?
C01X C018 C01Q 110.5(3) . . ?
C00Z C019 H019 119.7 . . ?
C00Z C019 C027 120.6(3) . . ?
C027 C019 H019 119.7 . . ?
C00M C01A C01C 119.5(3) . . ?
C01K C01A C00M 121.8(3) . . ?
C01K C01A C01C 118.6(3) . . ?
C00S C01B C02H 121.6(3) . . ?
C021 C01B C00S 117.7(3) . . ?
C021 C01B C02H 120.7(3) . . ?
N4 C01C C01A 113.3(2) . . ?
N4 C01C H01C 108.9 . . ?
N4 C01C H01D 108.9 . . ?
C01A C01C H01C 108.9 . . ?
C01A C01C H01D 108.9 . . ?
H01C C01C H01D 107.7 . . ?
C00K C01D C026 119.5(3) . . ?
C01K C01D C00K 116.4(3) . . ?
C01K C01D C026 124.1(3) . . ?
C010 C01E H01E 109.5 . . ?
C010 C01E H01F 109.5 . . ?
C010 C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
C00Q C01F C02S 121.1(3) . . ?
C012 C01F C00Q 116.0(3) . . ?
C012 C01F C02S 122.7(3) . . ?
C018 C01G H01H 109.5 . . ?
C018 C01G H01I 109.5 . . ?
C018 C01G H01J 109.5 . . ?
H01H C01G H01I 109.5 . . ?
H01H C01G H01J 109.5 . . ?
H01I C01G H01J 109.5 . . ?
C00N C01H C024 116.5(3) . . ?
C00N C01H C032 121.0(3) . . ?
C024 C01H C032 122.5(3) . . ?
C00W C01J H01K 119.2 . . ?
C02G C01J C00W 121.5(3) . . ?
C02G C01J H01K 119.2 . . ?
C01A C01K H01L 119.4 . . ?
C01D C01K C01A 121.2(3) . . ?
C01D C01K H01L 119.4 . . ?
C010 C01L H01M 109.5 . . ?
C010 C01L H01N 109.5 . . ?
C010 C01L H01O 109.5 . . ?
H01M C01L H01N 109.5 . . ?
H01M C01L H01O 109.5 . . ?
H01N C01L H01O 109.5 . . ?
N3 C01M H01P 126.4 . . ?
C01O C01M N3 107.2(3) . . ?
C01O C01M H01P 126.4 . . ?
C00X C01N C01W 118.4(3) . . ?
C01S C01N C00X 122.0(3) . . ?
C01S C01N C01W 118.9(3) . . ?
N4 C01O H01Q 126.4 . . ?
C01M C01O N4 107.2(3) . . ?
C01M C01O H01Q 126.4 . . ?
H01R C01P H01S 109.5 . . ?
H01R C01P H01T 109.5 . . ?
H01S C01P H01T 109.5 . . ?
C026 C01P H01R 109.5 . . ?
C026 C01P H01S 109.5 . . ?
C026 C01P H01T 109.5 . . ?
C018 C01Q H01U 109.5 . . ?
C018 C01Q H01V 109.5 . . ?
C018 C01Q H01W 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
H01U C01Q H01W 109.5 . . ?
H01V C01Q H01W 109.5 . . ?
C00U C01R C02F 107.2(3) . . ?
C00U C01R C02N 112.2(3) . . ?
C02M C01R C00U 113.5(3) . . ?
C02M C01R C02F 110.2(3) . . ?
C02M C01R C02N 106.2(3) . . ?
C02N C01R C02F 107.4(3) . . ?
C01N C01S H01X 119.3 . . ?
C01N C01S C01V 121.3(3) . . ?
C01V C01S H01X 119.3 . . ?
C00U C01T H01Y 117.3 . . ?
C00U C01T C01V 125.4(3) . . ?
C01V C01T H01Y 117.3 . . ?
N2 C01U H01Z 126.2 . . ?
C022 C01U N2 107.7(3) . . ?
C022 C01U H01Z 126.2 . . ?
C01S C01V C01T 116.2(3) . . ?
C01S C01V C02O 122.3(3) . . ?
C01T C01V C02O 121.2(3) . . ?
N3 C01W C01N 108.7(2) . . ?
N3 C01W H01 109.9 . . ?
N3 C01W H 109.9 . . ?
C01N C01W H01 109.9 . . ?
C01N C01W H 109.9 . . ?
H01 C01W H 108.3 . . ?
C018 C01X H3 109.5 . . ?
C018 C01X HA 109.5 . . ?
C018 C01X HB 109.5 . . ?
H3 C01X HA 109.5 . . ?
H3 C01X HB 109.5 . . ?
HA C01X HB 109.5 . . ?
H4 C01Y HC 109.5 . . ?
H4 C01Y HD 109.5 . . ?
HC C01Y HD 109.5 . . ?
C026 C01Y H4 109.5 . . ?
C026 C01Y HC 109.5 . . ?
C026 C01Y HD 109.5 . . ?
C00V C01Z H5 117.8 . . ?
C00V C01Z C027 124.5(3) . . ?
C027 C01Z H5 117.8 . . ?
C010 C020 H02A 109.5 . . ?
C010 C020 H02B 109.5 . . ?
C010 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01B C021 H021 117.7 . . ?
C01B C021 C02G 124.7(3) . . ?
C02G C021 H021 117.7 . . ?
N1 C022 H022 126.6 . . ?
C01U C022 N1 106.8(3) . . ?
C01U C022 H022 126.6 . . ?
C014 C024 H024 119.4 . . ?
C01H C024 C014 121.1(3) . . ?
C01H C024 H024 119.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C028 C025 H02D 109.5 . . ?
C028 C025 H02E 109.5 . . ?
C028 C025 H02F 109.5 . . ?
C01D C026 C01P 110.2(3) . . ?
C01D C026 C01Y 109.0(3) . . ?
C01D C026 C02R 112.0(3) . . ?
C01P C026 C01Y 109.5(3) . . ?
C02R C026 C01P 108.3(3) . . ?
C02R C026 C01Y 107.7(3) . . ?
C019 C027 C01Z 116.7(3) . . ?
C019 C027 C02W 122.7(3) . . ?
C01Z C027 C02W 120.6(3) . . ?
C00V C028 C02P 111.8(3) . . ?
C025 C028 C00V 109.1(3) . . ?
C025 C028 C02P 107.5(3) . . ?
C02E C028 C00V 111.2(3) . . ?
C02E C028 C025 110.9(3) . . ?
C02E C028 C02P 106.2(3) . . ?
N5 C3 H3A 125.2 . . ?
N6 C3 N5 109.5(3) . . ?
N6 C3 H3A 125.2 . . ?
N6 C02A C014 111.0(3) . . ?
N6 C02A H02G 109.4 . . ?
N6 C02A H02H 109.4 . . ?
C014 C02A H02G 109.4 . . ?
C014 C02A H02H 109.4 . . ?
H02G C02A H02H 108.0 . . ?
H02I C02B H02J 109.5 . . ?
H02I C02B H02K 109.5 . . ?
H02J C02B H02K 109.5 . . ?
C02K C02B H02I 109.5 . . ?
C02K C02B H02J 109.5 . . ?
C02K C02B H02K 109.5 . . ?
N5 C02C H02L 126.5 . . ?
C02I C02C N5 106.9(3) . . ?
C02I C02C H02L 126.5 . . ?
H02M C02D H02N 109.5 . . ?
H02M C02D H02O 109.5 . . ?
H02N C02D H02O 109.5 . . ?
C02H C02D H02M 109.5 . . ?
C02H C02D H02N 109.5 . . ?
C02H C02D H02O 109.5 . . ?
C028 C02E H02P 109.5 . . ?
C028 C02E H02Q 109.5 . . ?
C028 C02E H02R 109.5 . . ?
H02P C02E H02Q 109.5 . . ?
H02P C02E H02R 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
C01R C02F H02S 109.5 . . ?
C01R C02F H02T 109.5 . . ?
C01R C02F H02U 109.5 . . ?
H02S C02F H02T 109.5 . . ?
H02S C02F H02U 109.5 . . ?
H02T C02F H02U 109.5 . . ?
C01J C02G C021 116.6(3) . . ?
C01J C02G C02T 123.7(3) . . ?
C021 C02G C02T 119.7(3) . . ?
C01B C02H C02Q 109.5(3) . . ?
C02D C02H C01B 110.4(3) . . ?
C02D C02H C02Q 110.4(3) . . ?
C02D C02H C02Y 107.1(3) . . ?
C02Y C02H C01B 112.7(3) . . ?
C02Y C02H C02Q 106.6(3) . . ?
N6 C02I H02V 126.3 . . ?
C02C C02I N6 107.3(3) . . ?
C02C C02I H02V 126.3 . . ?
H02W C02J H02X 109.5 . . ?
H02W C02J H02Y 109.5 . . ?
H02X C02J H02Y 109.5 . . ?
C02K C02J H02W 109.5 . . ?
C02K C02J H02X 109.5 . . ?
C02K C02J H02Y 109.5 . . ?
C00T C02K C02B 112.1(3) . . ?
C02J C02K C00T 109.2(3) . . ?
C02J C02K C02B 107.4(3) . . ?
C02V C02K C00T 110.9(3) . . ?
C02V C02K C02B 107.2(3) . . ?
C02V C02K C02J 110.0(3) . . ?
H02Z C02L HE 109.5 . . ?
H02Z C02L HF 109.5 . . ?
HE C02L HF 109.5 . . ?
C02S C02L H02Z 109.5 . . ?
C02S C02L HE 109.5 . . ?
C02S C02L HF 109.5 . . ?
C01R C02M H02 109.5 . . ?
C01R C02M HG 109.5 . . ?
C01R C02M HH 109.5 . . ?
H02 C02M HG 109.5 . . ?
H02 C02M HH 109.5 . . ?
HG C02M HH 109.5 . . ?
C01R C02N H6 109.5 . . ?
C01R C02N HI 109.5 . . ?
C01R C02N HJ 109.5 . . ?
H6 C02N HI 109.5 . . ?
H6 C02N HJ 109.5 . . ?
HI C02N HJ 109.5 . . ?
C03H C02O C01V 108.8(3) . . ?
C03H C02O C03M 110.1(5) . . ?
C03H C02O C03O 106.5(5) . . ?
C03M C02O C01V 113.4(4) . . ?
C03M C02O C03O 106.1(5) . . ?
C03O C02O C01V 111.7(3) . . ?
C028 C02P H7 109.5 . . ?
C028 C02P HK 109.5 . . ?
C028 C02P HL 109.5 . . ?
H7 C02P HK 109.5 . . ?
H7 C02P HL 109.5 . . ?
HK C02P HL 109.5 . . ?
C02H C02Q H8 109.5 . . ?
C02H C02Q HM 109.5 . . ?
C02H C02Q HN 109.5 . . ?
H8 C02Q HM 109.5 . . ?
H8 C02Q HN 109.5 . . ?
HM C02Q HN 109.5 . . ?
C026 C02R H9 109.5 . . ?
C026 C02R HO 109.5 . . ?
C026 C02R HP 109.5 . . ?
H9 C02R HO 109.5 . . ?
H9 C02R HP 109.5 . . ?
HO C02R HP 109.5 . . ?
C01F C02S C02L 109.5(3) . . ?
C01F C02S C033 112.2(3) . . ?
C01F C02S C036 109.4(3) . . ?
C033 C02S C02L 108.2(3) . . ?
C036 C02S C02L 109.1(3) . . ?
C036 C02S C033 108.4(4) . . ?
C02G C02T C035 109.5(3) . . ?
C02Z C02T C02G 109.4(3) . . ?
C02Z C02T C030 108.3(3) . . ?
C02Z C02T C035 108.9(3) . . ?
C030 C02T C02G 112.0(3) . . ?
C030 C02T C035 108.8(3) . . ?
H10 C02U HQ 109.5 . . ?
H10 C02U HR 109.5 . . ?
HQ C02U HR 109.5 . . ?
C02W C02U H10 109.5 . . ?
C02W C02U HQ 109.5 . . ?
C02W C02U HR 109.5 . . ?
C02K C02V H11 109.5 . . ?
C02K C02V HS 109.5 . . ?
C02K C02V HT 109.5 . . ?
H11 C02V HS 109.5 . . ?
H11 C02V HT 109.5 . . ?
HS C02V HT 109.5 . . ?
C027 C02W C02U 110.0(3) . . ?
C027 C02W C038 108.2(3) . . ?
C02U C02W C038 109.0(3) . . ?
C037 C02W C027 112.6(3) . . ?
C037 C02W C02U 108.0(3) . . ?
C037 C02W C038 108.9(3) . . ?
C02H C02Y H12 109.5 . . ?
C02H C02Y HU 109.5 . . ?
C02H C02Y HV 109.5 . . ?
H12 C02Y HU 109.5 . . ?
H12 C02Y HV 109.5 . . ?
HU C02Y HV 109.5 . . ?
C02T C02Z H13 109.5 . . ?
C02T C02Z HW 109.5 . . ?
C02T C02Z HX 109.5 . . ?
H13 C02Z HW 109.5 . . ?
H13 C02Z HX 109.5 . . ?
HW C02Z HX 109.5 . . ?
C02T C030 H03A 109.5 . . ?
C02T C030 H03B 109.5 . . ?
C02T C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C03C C032 C01H 112.2(3) . . ?
C03C C032 C03G 106.1(4) . . ?
C03G C032 C01H 108.4(3) . . ?
C03J C032 C01H 111.2(3) . . ?
C03J C032 C03C 109.3(4) . . ?
C03J C032 C03G 109.5(4) . . ?
C02S C033 H03D 109.5 . . ?
C02S C033 H03E 109.5 . . ?
C02S C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C02T C035 H03G 109.5 . . ?
C02T C035 H03H 109.5 . . ?
C02T C035 H03I 109.5 . . ?
H03G C035 H03H 109.5 . . ?
H03G C035 H03I 109.5 . . ?
H03H C035 H03I 109.5 . . ?
C02S C036 H03J 109.5 . . ?
C02S C036 H03K 109.5 . . ?
C02S C036 H03L 109.5 . . ?
H03J C036 H03K 109.5 . . ?
H03J C036 H03L 109.5 . . ?
H03K C036 H03L 109.5 . . ?
C02W C037 H03M 109.5 . . ?
C02W C037 H03N 109.5 . . ?
C02W C037 H03O 109.5 . . ?
H03M C037 H03N 109.5 . . ?
H03M C037 H03O 109.5 . . ?
H03N C037 H03O 109.5 . . ?
C02W C038 H03P 109.5 . . ?
C02W C038 H03Q 109.5 . . ?
C02W C038 H03R 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
H03P C038 H03R 109.5 . . ?
H03Q C038 H03R 109.5 . . ?
C032 C03C H03S 109.5 . . ?
C032 C03C H03T 109.5 . . ?
C032 C03C H03U 109.5 . . ?
H03S C03C H03T 109.5 . . ?
H03S C03C H03U 109.5 . . ?
H03T C03C H03U 109.5 . . ?
C032 C03G H03V 109.5 . . ?
C032 C03G H03W 109.5 . . ?
C032 C03G H03X 109.5 . . ?
H03V C03G H03W 109.5 . . ?
H03V C03G H03X 109.5 . . ?
H03W C03G H03X 109.5 . . ?
C02O C03H H03Y 109.5 . . ?
C02O C03H HY 109.5 . . ?
C02O C03H HZ 109.5 . . ?
H03Y C03H HY 109.5 . . ?
H03Y C03H HZ 109.5 . . ?
HY C03H HZ 109.5 . . ?
C032 C03J H03Z 109.5 . . ?
C032 C03J H15 109.5 . . ?
C032 C03J H16 109.5 . . ?
H03Z C03J H15 109.5 . . ?
H03Z C03J H16 109.5 . . ?
H15 C03J H16 109.5 . . ?
C02O C03M H03 109.5 . . ?
C02O C03M H17 109.5 . . ?
C02O C03M H18 109.5 . . ?
H03 C03M H17 109.5 . . ?
H03 C03M H18 109.5 . . ?
H17 C03M H18 109.5 . . ?
C02O C03O H14 109.5 . . ?
C02O C03O H19 109.5 . . ?
C02O C03O H20 109.5 . . ?
H14 C03O H19 109.5 . . ?
H14 C03O H20 109.5 . . ?
H19 C03O H20 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
Nd2 O6 C00M C00O -118.4(9) . . . . ?
Nd2 O6 C00M C01A 62.4(11) . . . . ?
Nd2 O4 C016 C00T -112.6(5) . . . . ?
Nd2 O4 C016 C014 67.9(6) . . . . ?
O3 C00X C01N C01S -179.1(3) . . . . ?
O3 C00X C01N C01W 10.7(4) . . . . ?
O6 C00M C00O C00K -178.7(3) . . . . ?
O6 C00M C00O C018 -3.1(5) . . . . ?
O6 C00M C01A C01C -3.9(4) . . . . ?
O6 C00M C01A C01K 177.1(3) . . . . ?
O2 C00P C013 C010 -8.2(5) . . . . ?
O2 C00P C013 C012 176.2(3) . . . . ?
O1 C00S C00W C011 1.6(4) . . . . ?
O1 C00S C00W C01J -177.3(3) . . . . ?
O1 C00S C01B C021 178.2(3) . . . . ?
O1 C00S C01B C02H -1.7(5) . . . . ?
N2 C00Y C00Z C017 89.9(3) . . . . ?
N2 C00Y C00Z C019 -88.8(3) . . . . ?
N2 C01U C022 N1 0.0(4) . . . . ?
N3 C01M C01O N4 0.2(4) . . . . ?
N5 C02C C02I N6 -0.8(4) . . . . ?
C00J C00P C013 C010 170.3(3) . . . . ?
C00J C00P C013 C012 -5.3(4) . . . . ?
C00J C00Q C01F C012 -3.4(5) . . . . ?
C00J C00Q C01F C02S -179.7(3) . . . . ?
C00K C00O C018 C01G -10.0(4) . . . . ?
C00K C00O C018 C01Q 108.2(3) . . . . ?
C00K C00O C018 C01X -130.4(3) . . . . ?
C00K C01D C01K C01A 0.3(5) . . . . ?
C00K C01D C026 C01P -52.0(4) . . . . ?
C00K C01D C026 C01Y 68.3(4) . . . . ?
C00K C01D C026 C02R -172.7(3) . . . . ?
C00L N1 C1 N2 -178.8(3) . . . . ?
C00L N1 C022 C01U 179.2(3) . . . . ?
C00L C00J C00P O2 12.8(4) . . . . ?
C00L C00J C00P C013 -165.7(3) . . . . ?
C00L C00J C00Q C01F 170.0(3) . . . . ?
C00M C00O C018 C01G 174.5(3) . . . . ?
C00M C00O C018 C01Q -67.4(4) . . . . ?
C00M C00O C018 C01X 54.1(4) . . . . ?
C00M C01A C01C N4 91.8(3) . . . . ?
C00M C01A C01K C01D 1.8(5) . . . . ?
C00N C00T C016 O4 169.0(3) . . . . ?
C00N C00T C016 C014 -11.5(4) . . . . ?
C00N C00T C02K C02B 6.9(4) . . . . ?
C00N C00T C02K C02J 125.8(3) . . . . ?
C00N C00T C02K C02V -112.8(3) . . . . ?
C00N C01H C024 C014 -6.2(5) . . . . ?
C00N C01H C032 C03C -175.7(4) . . . . ?
C00N C01H C032 C03G 67.4(5) . . . . ?
C00N C01H C032 C03J -52.9(5) . . . . ?
C00O C00K C01D C01K -2.1(5) . . . . ?
C00O C00K C01D C026 179.3(3) . . . . ?
C00O C00M C01A C01C 176.9(3) . . . . ?
C00O C00M C01A C01K -2.2(4) . . . . ?
C00P C00J C00L N1 71.0(3) . . . . ?
C00P C00J C00Q C01F 0.1(5) . . . . ?
C00Q C00J C00L N1 -99.3(3) . . . . ?
C00Q C00J C00P O2 -177.1(3) . . . . ?
C00Q C00J C00P C013 4.3(5) . . . . ?
C00Q C01F C02S C02L 64.8(4) . . . . ?
C00Q C01F C02S C033 -175.1(4) . . . . ?
C00Q C01F C02S C036 -54.8(5) . . . . ?
C2 N3 C01M C01O 0.0(4) . . . . ?
C2 N3 C01W C01N -155.9(3) . . . . ?
C2 N4 C01C C01A -56.3(4) . . . . ?
C2 N4 C01O C01M -0.3(4) . . . . ?
C00S C00W C011 N5 86.7(4) . . . . ?
C00S C00W C01J C02G -1.4(5) . . . . ?
C00S C01B C021 C02G -0.3(5) . . . . ?
C00S C01B C02H C02D 62.8(4) . . . . ?
C00S C01B C02H C02Q -59.0(4) . . . . ?
C00S C01B C02H C02Y -177.5(3) . . . . ?
C00T C00N C01H C024 5.1(5) . . . . ?
C00T C00N C01H C032 -173.4(3) . . . . ?
C00U C00X C01N C01S 3.1(5) . . . . ?
C00U C00X C01N C01W -167.1(3) . . . . ?
C00U C01T C01V C01S 1.4(5) . . . . ?
C00U C01T C01V C02O 174.9(3) . . . . ?
C00V C01Z C027 C019 -0.6(5) . . . . ?
C00V C01Z C027 C02W -178.9(3) . . . . ?
C00W C00S C01B C021 -2.5(5) . . . . ?
C00W C00S C01B C02H 177.7(3) . . . . ?
C00W C01J C02G C021 -1.3(5) . . . . ?
C00W C01J C02G C02T 177.6(3) . . . . ?
C00X C00U C01R C02F -61.6(4) . . . . ?
C00X C00U C01R C02M 60.3(4) . . . . ?
C00X C00U C01R C02N -179.4(3) . . . . ?
C00X C00U C01T C01V 2.4(5) . . . . ?
C00X C01N C01S C01V 0.7(5) . . . . ?
C00X C01N C01W N3 77.2(3) . . . . ?
C00Y N2 C1 N1 -173.7(3) . . . . ?
C00Y N2 C01U C022 173.1(3) . . . . ?
C00Y C00Z C017 O5 0.3(4) . . . . ?
C00Y C00Z C017 C00V -180.0(3) . . . . ?
C00Y C00Z C019 C027 179.1(3) . . . . ?
C00Z C019 C027 C01Z 0.5(5) . . . . ?
C00Z C019 C027 C02W 178.8(3) . . . . ?
C011 N5 C3 N6 -172.5(3) . . . . ?
C011 N5 C02C C02I 172.5(3) . . . . ?
C011 C00W C01J C02G 179.7(3) . . . . ?
C012 C01F C02S C02L -111.3(4) . . . . ?
C012 C01F C02S C033 8.8(5) . . . . ?
C012 C01F C02S C036 129.1(4) . . . . ?
C013 C012 C01F C00Q 2.3(5) . . . . ?
C013 C012 C01F C02S 178.5(3) . . . . ?
C1 N1 C00L C00J -160.7(3) . . . . ?
C1 N1 C022 C01U -0.8(4) . . . . ?
C1 N2 C00Y C00Z -47.9(4) . . . . ?
C1 N2 C01U C022 0.7(4) . . . . ?
C016 C00T C02K C02B -172.5(3) . . . . ?
C016 C00T C02K C02J -53.7(4) . . . . ?
C016 C00T C02K C02V 67.8(4) . . . . ?
C016 C014 C024 C01H -1.8(5) . . . . ?
C016 C014 C02A N6 65.6(4) . . . . ?
C017 C00V C01Z C027 -0.3(5) . . . . ?
C017 C00V C028 C025 -64.0(4) . . . . ?
C017 C00V C028 C02E 58.6(4) . . . . ?
C017 C00V C028 C02P 177.2(3) . . . . ?
C017 C00Z C019 C027 0.4(5) . . . . ?
C019 C00Z C017 O5 179.0(3) . . . . ?
C019 C00Z C017 C00V -1.3(4) . . . . ?
C019 C027 C02W C02U 128.8(3) . . . . ?
C019 C027 C02W C037 8.2(5) . . . . ?
C019 C027 C02W C038 -112.2(4) . . . . ?
C01A C00M C00O C00K 0.5(4) . . . . ?
C01A C00M C00O C018 176.1(3) . . . . ?
C01B C00S C00W C011 -177.8(3) . . . . ?
C01B C00S C00W C01J 3.3(5) . . . . ?
C01B C021 C02G C01J 2.2(5) . . . . ?
C01B C021 C02G C02T -176.8(3) . . . . ?
C01C N4 C2 N3 -171.8(3) . . . . ?
C01C N4 C01O C01M 171.8(3) . . . . ?
C01C C01A C01K C01D -177.2(3) . . . . ?
C01D C00K C00O C00M 1.7(5) . . . . ?
C01D C00K C00O C018 -174.0(3) . . . . ?
C01E C010 C013 C00P -175.8(3) . . . . ?
C01E C010 C013 C012 -0.4(4) . . . . ?
C01F C012 C013 C00P 2.1(5) . . . . ?
C01F C012 C013 C010 -173.5(3) . . . . ?
C01H C00N C00T C016 3.8(5) . . . . ?
C01H C00N C00T C02K -175.6(3) . . . . ?
C01J C00W C011 N5 -94.3(3) . . . . ?
C01J C02G C02T C02Z -122.8(4) . . . . ?
C01J C02G C02T C030 -2.7(5) . . . . ?
C01J C02G C02T C035 118.0(4) . . . . ?
C01K C01A C01C N4 -89.1(3) . . . . ?
C01K C01D C026 C01P 129.6(3) . . . . ?
C01K C01D C026 C01Y -110.2(3) . . . . ?
C01K C01D C026 C02R 8.9(4) . . . . ?
C01L C010 C013 C00P 64.6(4) . . . . ?
C01L C010 C013 C012 -119.9(3) . . . . ?
C01M N3 C2 N4 -0.2(3) . . . . ?
C01M N3 C01W C01N 25.0(4) . . . . ?
C01N C01S C01V C01T -2.9(5) . . . . ?
C01N C01S C01V C02O -176.3(3) . . . . ?
C01O N4 C2 N3 0.3(4) . . . . ?
C01O N4 C01C C01A 132.8(3) . . . . ?
C01R C00U C00X O3 -9.8(5) . . . . ?
C01R C00U C00X C01N 167.9(3) . . . . ?
C01R C00U C01T C01V -170.1(3) . . . . ?
C01S C01N C01W N3 -93.3(3) . . . . ?
C01S C01V C02O C03H 88.8(5) . . . . ?
C01S C01V C02O C03M -34.0(6) . . . . ?
C01S C01V C02O C03O -153.8(4) . . . . ?
C01T C00U C00X O3 177.8(3) . . . . ?
C01T C00U C00X C01N -4.5(4) . . . . ?
C01T C00U C01R C02F 110.5(3) . . . . ?
C01T C00U C01R C02M -127.6(3) . . . . ?
C01T C00U C01R C02N -7.2(4) . . . . ?
C01T C01V C02O C03H -84.3(5) . . . . ?
C01T C01V C02O C03M 152.8(5) . . . . ?
C01T C01V C02O C03O 33.0(6) . . . . ?
C01U N2 C00Y C00Z 140.9(3) . . . . ?
C01U N2 C1 N1 -1.2(4) . . . . ?
C01W N3 C2 N4 -179.4(3) . . . . ?
C01W N3 C01M C01O 179.2(3) . . . . ?
C01W C01N C01S C01V 170.9(3) . . . . ?
C01Z C00V C017 O5 -179.1(3) . . . . ?
C01Z C00V C017 C00Z 1.2(4) . . . . ?
C01Z C00V C028 C025 115.1(3) . . . . ?
C01Z C00V C028 C02E -122.3(3) . . . . ?
C01Z C00V C028 C02P -3.7(4) . . . . ?
C01Z C027 C02W C02U -53.0(4) . . . . ?
C01Z C027 C02W C037 -173.6(3) . . . . ?
C01Z C027 C02W C038 66.0(4) . . . . ?
C020 C010 C013 C00P -56.6(4) . . . . ?
C020 C010 C013 C012 118.9(3) . . . . ?
C021 C01B C02H C02D -117.1(3) . . . . ?
C021 C01B C02H C02Q 121.1(3) . . . . ?
C021 C01B C02H C02Y 2.6(5) . . . . ?
C021 C02G C02T C02Z 56.1(4) . . . . ?
C021 C02G C02T C030 176.2(3) . . . . ?
C021 C02G C02T C035 -63.1(4) . . . . ?
C022 N1 C00L C00J 19.3(4) . . . . ?
C022 N1 C1 N2 1.3(4) . . . . ?
C024 C014 C016 O4 -169.7(3) . . . . ?
C024 C014 C016 C00T 10.7(5) . . . . ?
C024 C014 C02A N6 -114.6(3) . . . . ?
C024 C01H C032 C03C 5.9(5) . . . . ?
C024 C01H C032 C03G -111.0(4) . . . . ?
C024 C01H C032 C03J 128.7(4) . . . . ?
C026 C01D C01K C01A 178.8(3) . . . . ?
C028 C00V C017 O5 0.0(5) . . . . ?
C028 C00V C017 C00Z -179.6(3) . . . . ?
C028 C00V C01Z C027 -179.5(3) . . . . ?
C3 N5 C011 C00W -45.7(4) . . . . ?
C3 N5 C02C C02I 1.5(4) . . . . ?
C3 N6 C02A C014 -163.6(3) . . . . ?
C3 N6 C02I C02C -0.2(4) . . . . ?
C02A N6 C3 N5 -177.5(3) . . . . ?
C02A N6 C02I C02C 178.4(3) . . . . ?
C02A C014 C016 O4 10.1(4) . . . . ?
C02A C014 C016 C00T -169.4(3) . . . . ?
C02A C014 C024 C01H 178.4(3) . . . . ?
C02C N5 C011 C00W 144.9(3) . . . . ?
C02C N5 C3 N6 -1.7(4) . . . . ?
C02H C01B C021 C02G 179.6(3) . . . . ?
C02I N6 C3 N5 1.2(4) . . . . ?
C02I N6 C02A C014 17.9(4) . . . . ?
C02K C00T C016 O4 -11.5(5) . . . . ?
C02K C00T C016 C014 168.0(3) . . . . ?
C032 C01H C024 C014 172.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 912 electrons were 
found in a volume of 4128Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.5[C4H8O] per Asymmetric Unit 
which account for 880 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.592 0.205 0.718 1032.3 228.0 '5.5 THF'
2 -0.714 0.295 0.218 1032.3 227.6 '5.5 THF'
3 -0.946 0.705 0.782 1032.3 232.7 '5.5 THF'
4 -0.061 0.795 0.282 1032.3 232.4 '5.5 THF'

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