#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:12:41 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061714
loop_
_publ_author_name
'Shi, Kai'
'Lu, Chengrong'
'Zhao, Bei'
_publ_section_title
;
 Carboxylation of terminal alkynes with CO2 catalyzed by
 imidazolium-bridged bis(phenolato) rare-earth metal complexes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16998
_journal_page_last               17003
_journal_paper_doi               10.1039/D2NJ03130B
_journal_volume                  46
_journal_year                    2022
_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_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-05-21 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.378(2)
_cell_angle_beta                 97.840(2)
_cell_angle_gamma                100.313(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7541(9)
_cell_length_b                   16.9877(10)
_cell_length_c                   25.1985(15)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    120.05
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.235
_cell_volume                     6061.1(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      120.05
_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_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_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_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
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.159
_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_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0578
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18195
_reflns_number_total             27523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03130b2.cif
_cod_data_source_block           mo_b210422a_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061714--7061717.cif.
;
_cod_database_code               7061714
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.636
_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)
;
_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.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
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 ?
