#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:11:07 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232343.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_7232343
loop_
_publ_author_name
'You, Li-Xin'
'Xie, Shi-Yu'
'Xia, Cheng-Cai'
'Wang, Shu-Ju'
'Xiong, Gang'
'He, Yong-Ke'
'Dragutan, Ileana'
'Dragutan, Valerian'
'Fedin, Vladimir P.'
'Sun, Ya-Guang'
_publ_section_title
;
 Unprecedented homochiral 3D lanthanide coordination polymers with
 triple-stranded helical architecture constructed from a rigid achiral
 aryldicarboxylate ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1758
_journal_paper_doi               10.1039/C8CE01242C
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C42 H30 N6 O14 Yb2, 4(O)'
_chemical_formula_sum            'C42 H42 N6 O18 Yb2'
_chemical_formula_weight         1264.90
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-07 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4158(6)
_cell_length_b                   17.4158(6)
_cell_length_c                   14.4403(9)
_cell_measurement_reflns_used    13583
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4379.9(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 49.9979
              2theta: 29.9451
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 49.9979
              2theta: 29.9451
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 16.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 49.9979
              2theta: 29.9451
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.008906
_diffrn_orient_matrix_UB_12      0.009215
_diffrn_orient_matrix_UB_13      0.055971
_diffrn_orient_matrix_UB_21      -0.055305
_diffrn_orient_matrix_UB_22      0.011184
_diffrn_orient_matrix_UB_23      -0.010642
_diffrn_orient_matrix_UB_31      -0.015208
_diffrn_orient_matrix_UB_32      -0.067009
_diffrn_orient_matrix_UB_33      0.008613
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26289
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         3.054
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 3476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     1669
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+1.7601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7468
_reflns_number_total             7626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01242c2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7232339--7232346.cif.'
_cod_original_cell_volume        4379.9(4)
_cod_database_code               7232343
_shelx_shelxl_version_number     2016/6
_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   0.478
_shelx_estimated_absorpt_t_min   0.478
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C37(H37A,H37B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), N1(H1), C5(H5), C25(H25), C16(H16), C13(H13), C11(H11),
 N2(H2), C35(H35), C31(H31), C26(H26), N4(H4), C28(H28), C27(H27), C22(H22),
 C41(H41), C42(H42), C19(H19), C21(H21), C20(H20), C39(H39), C40(H40), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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
Yb1 Yb 0.46576(2) 0.62344(2) 0.11799(2) 0.01478(10) Uani 1 1 d . U
Yb2 Yb 0.90303(2) 0.91248(2) 0.26036(2) 0.01736(11) Uani 1 1 d . U
O1 O 0.4542(4) 0.7630(4) 0.1261(5) 0.0297(13) Uani 1 1 d . U
O2 O 0.5567(4) 0.7059(3) 0.1779(4) 0.0238(12) Uani 1 1 d . U
C2 C 0.6674(5) 0.9116(5) 0.2389(6) 0.0227(15) Uani 1 1 d . U
C1 C 0.7487(5) 0.9095(5) 0.2699(6) 0.0221(15) Uani 1 1 d . U
C7 C 0.6294(5) 0.8429(5) 0.2209(6) 0.0226(15) Uani 1 1 d . U
H7 H 0.653789 0.796464 0.233254 0.027 Uiso 1 1 calc R .
C3 C 0.6302(6) 0.9811(6) 0.2211(6) 0.0273(15) Uani 1 1 d . U
H3 H 0.655470 1.027347 0.231729 0.033 Uiso 1 1 calc R .
C4 C 0.5566(5) 0.9811(6) 0.1879(7) 0.0276(16) Uani 1 1 d . U
N1 N 0.5142(5) 1.0469(4) 0.1734(6) 0.0317(15) Uani 1 1 d . U
H1 H 0.464870 1.045166 0.174565 0.038 Uiso 1 1 calc R .
C6 C 0.5557(5) 0.8428(5) 0.1850(6) 0.0223(15) Uani 1 1 d . U
C8 C 0.5193(5) 0.7674(5) 0.1617(6) 0.0201(15) Uani 1 1 d . U
O3 O 0.7853(4) 0.8471(3) 0.2650(5) 0.0281(12) Uani 1 1 d . U
O4 O 0.7830(4) 0.9707(4) 0.2948(4) 0.0266(13) Uani 1 1 d . U
O5 O 0.8642(4) 0.9546(4) 0.1216(5) 0.0261(12) Uani 1 1 d . U
O9 O 0.4109(3) 0.6232(4) 0.2594(4) 0.0242(11) Uani 1 1 d . U
O12 O 0.4395(4) 0.4592(4) 0.6476(4) 0.0242(13) Uani 1 1 d . U
O11 O 0.3558(4) 0.5250(4) 0.7323(4) 0.0234(12) Uani 1 1 d . U
O10 O 0.5098(4) 0.5922(4) 0.3475(4) 0.0261(13) Uani 1 1 d . U
C29 C 0.8988(5) 0.9602(5) 0.0459(6) 0.0197(15) Uani 1 1 d . U
O6 O 0.9666(4) 0.9396(4) 0.0336(4) 0.0280(13) Uani 1 1 d . U
O8 O 0.8673(4) 1.0787(4) -0.3456(4) 0.0293(14) Uani 1 1 d . U
C15 C 0.3883(5) 0.5100(5) 0.6561(6) 0.0208(16) Uani 1 1 d . U
C5 C 0.5197(6) 0.9116(6) 0.1676(6) 0.0290(16) Uani 1 1 d . U
H5 H 0.470618 0.912034 0.142254 0.035 Uiso 1 1 calc R .
C9 C 0.4401(5) 0.6045(5) 0.3359(5) 0.0189(15) Uani 1 1 d . U
C25 C 0.5655(7) 1.1324(7) 0.3312(7) 0.0411(19) Uani 1 1 d . U
H25 H 0.546754 1.082922 0.339805 0.049 Uiso 1 1 calc R .
C24 C 0.5731(6) 1.1623(6) 0.2427(7) 0.0342(18) Uani 1 1 d . U
C23 C 0.5523(7) 1.1169(6) 0.1569(8) 0.0413(18) Uani 1 1 d . U
H23A H 0.519824 1.148562 0.117902 0.050 Uiso 1 1 calc R .
H23B H 0.598975 1.106259 0.122541 0.050 Uiso 1 1 calc R .
C14 C 0.3635(5) 0.5544(5) 0.5721(5) 0.0209(15) Uani 1 1 d . U
C10 C 0.3873(5) 0.5992(5) 0.4180(6) 0.0211(15) Uani 1 1 d . U
C16 C 0.4114(5) 0.5592(5) 0.4963(5) 0.0203(15) Uani 1 1 d . U
H16 H 0.459465 0.535953 0.497404 0.024 Uiso 1 1 calc R .
C13 C 0.2915(5) 0.5898(5) 0.5718(6) 0.0234(15) Uani 1 1 d . U
H13 H 0.260311 0.588455 0.624014 0.028 Uiso 1 1 calc R .
C11 C 0.3148(5) 0.6320(6) 0.4151(6) 0.0261(16) Uani 1 1 d . U
H11 H 0.298213 0.657002 0.361872 0.031 Uiso 1 1 calc R .
N2 N 0.1971(4) 0.6619(5) 0.4815(4) 0.0252(14) Uani 1 1 d . U
H2 H 0.184077 0.682045 0.429397 0.030 Uiso 1 1 calc R .
C36 C 0.9023(5) 1.0786(5) -0.2698(6) 0.0209(16) Uani 1 1 d . U
C30 C 0.8577(5) 0.9991(5) -0.0320(6) 0.0226(15) Uani 1 1 d . U
C35 C 0.8968(5) 1.0219(5) -0.1120(5) 0.0236(15) Uani 1 1 d . U
H35 H 0.949504 1.014112 -0.116573 0.028 Uiso 1 1 calc R .
N3 N 0.6167(6) 1.2475(6) 0.3976(6) 0.044(2) Uani 1 1 d . U
C31 C 0.7790(5) 1.0133(6) -0.0243(6) 0.0253(16) Uani 1 1 d . U
H31 H 0.752456 0.998983 0.028805 0.030 Uiso 1 1 calc R .
C12 C 0.2672(5) 0.6275(5) 0.4911(6) 0.0245(15) Uani 1 1 d . U
C32 C 0.7411(5) 1.0489(6) -0.0972(6) 0.0286(16) Uani 1 1 d . U
C26 C 0.5863(8) 1.1770(7) 0.4066(8) 0.047(2) Uani 1 1 d . U
H26 H 0.578802 1.157309 0.465848 0.057 Uiso 1 1 calc R .
N4 N 0.6648(4) 1.0619(5) -0.0827(5) 0.0317(16) Uani 1 1 d . U
H4 H 0.641363 1.039872 -0.037542 0.038 Uiso 1 1 calc R .
C28 C 0.6030(7) 1.2348(6) 0.2334(8) 0.040(2) Uani 1 1 d . U
H28 H 0.609622 1.256584 0.175153 0.048 Uiso 1 1 calc R .
C38 C 0.5488(6) 1.1293(7) -0.1017(7) 0.0403(19) Uani 1 1 d . U
C37 C 0.6248(6) 1.1119(7) -0.1425(8) 0.045(2) Uani 1 1 d . U
H37A H 0.618271 1.087868 -0.202623 0.054 Uiso 1 1 calc R .
H37B H 0.653699 1.158944 -0.150814 0.054 Uiso 1 1 calc R .
C27 C 0.6232(7) 1.2748(6) 0.3126(8) 0.042(2) Uani 1 1 d . U
H27 H 0.642620 1.324197 0.305493 0.050 Uiso 1 1 calc R .
C34 C 0.8578(5) 1.0556(5) -0.1836(5) 0.0219(15) Uani 1 1 d . U
C18 C 0.1694(6) 0.7213(6) 0.6314(7) 0.0355(18) Uani 1 1 d . U
C22 C 0.1859(7) 0.7973(7) 0.6092(8) 0.044(2) Uani 1 1 d . U
H22 H 0.183991 0.813716 0.547950 0.053 Uiso 1 1 calc R .
C17 C 0.1452(6) 0.6642(6) 0.5590(7) 0.0365(19) Uani 1 1 d . U
H17A H 0.142459 0.613553 0.586753 0.044 Uiso 1 1 calc R .
H17B H 0.094215 0.677400 0.537010 0.044 Uiso 1 1 calc R .
C41 C 0.4506(8) 1.2161(9) -0.0587(9) 0.058(2) Uani 1 1 d . U
H41 H 0.433778 1.266648 -0.055176 0.070 Uiso 1 1 calc R .
C42 C 0.5225(7) 1.2034(8) -0.0936(9) 0.053(2) Uani 1 1 d . U
H42 H 0.553228 1.244459 -0.111660 0.064 Uiso 1 1 calc R .
N5 N 0.2077(6) 0.8286(6) 0.7693(7) 0.048(2) Uani 1 1 d . U
C19 C 0.1729(7) 0.7004(7) 0.7222(8) 0.043(2) Uani 1 1 d . U
H19 H 0.162096 0.650200 0.740038 0.051 Uiso 1 1 calc R .
C21 C 0.2052(8) 0.8487(8) 0.6799(8) 0.051(2) Uani 1 1 d . U
H21 H 0.216936 0.899170 0.664118 0.061 Uiso 1 1 calc R .
C20 C 0.1927(7) 0.7553(7) 0.7876(8) 0.045(2) Uani 1 1 d . U
H20 H 0.195695 0.739586 0.849090 0.054 Uiso 1 1 calc R .
N6 N 0.4041(6) 1.1629(8) -0.0301(7) 0.058(2) Uani 1 1 d . U
C39 C 0.5004(7) 1.0725(8) -0.0735(8) 0.048(2) Uani 1 1 d . U
H39 H 0.514553 1.021224 -0.078826 0.058 Uiso 1 1 calc R .
C40 C 0.4291(8) 1.0927(9) -0.0362(10) 0.059(2) Uani 1 1 d . U
H40 H 0.397565 1.053494 -0.014500 0.071 Uiso 1 1 calc R .
C33 C 0.7790(5) 1.0684(6) -0.1790(6) 0.0277(16) Uani 1 1 d . U
H33 H 0.752512 1.089386 -0.228837 0.033 Uiso 1 1 calc R .
O13 O 0.3556(4) 0.6593(4) 0.0433(4) 0.0253(13) Uani 1 1 d . U
O14 O 0.9191(4) 0.7975(4) 0.1828(5) 0.0326(14) Uani 1 1 d . U
O7 O 0.9720(4) 1.0947(4) -0.2611(4) 0.0339(15) Uani 1 1 d . U
O15 O 0.2878(7) 0.8097(8) 0.1434(10) 0.097(3) Uani 1 1 d . U
O17 O 0.2371(10) 1.0671(11) 0.1458(12) 0.134(4) Uani 1 1 d . U
O16 O 0.3341(9) 0.9469(9) 0.0937(10) 0.110(3) Uani 1 1 d . U
O18 O 0.2512(8) 1.1886(9) 0.0217(11) 0.110(3) Uani 1 1 d . 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'
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
O1 Yb1 C8 27.0(2) . .
O1 Yb1 C15 97.5(2) . 4_564
O1 Yb1 C9 92.5(2) . .
O2 Yb1 O1 54.5(2) . .
O2 Yb1 C8 27.5(2) . .
O2 Yb1 C15 103.6(2) . 4_564
O2 Yb1 C9 77.9(2) . .
C8 Yb1 C15 101.5(2) . 4_564
C8 Yb1 C9 85.1(2) . .
O9 Yb1 O1 85.6(2) . .
O9 Yb1 O2 87.3(2) . .
O9 Yb1 C8 86.4(2) . .
O9 Yb1 C15 168.4(2) . 4_564
O9 Yb1 C9 17.9(2) . .
O9 Yb1 O13 94.2(2) . .
O12 Yb1 O1 134.0(2) 3_664 .
O12 Yb1 O2 79.8(2) 3_664 .
O12 Yb1 C8 107.1(2) 3_664 .
O12 Yb1 O9 97.9(2) 3_664 .
O12 Yb1 O11 86.1(2) 3_664 4_564
O12 Yb1 O10 77.8(2) 3_664 2_654
O12 Yb1 C15 87.9(2) 3_664 4_564
O12 Yb1 C9 81.3(2) 3_664 .
O12 Yb1 O13 152.5(2) 3_664 .
O11 Yb1 O1 85.4(2) 4_564 .
O11 Yb1 O2 84.9(2) 4_564 .
O11 Yb1 C8 84.1(2) 4_564 .
O11 Yb1 O9 170.5(2) 4_564 .
O11 Yb1 C15 18.8(2) 4_564 4_564
O11 Yb1 C9 160.2(2) 4_564 .
O11 Yb1 O13 86.0(2) 4_564 .
O10 Yb1 O1 148.0(2) 2_654 .
O10 Yb1 O2 155.3(2) 2_654 .
O10 Yb1 C8 171.3(2) 2_654 .
O10 Yb1 O9 85.8(2) 2_654 .
O10 Yb1 O11 103.5(2) 2_654 4_564
O10 Yb1 C15 85.7(2) 2_654 4_564
O10 Yb1 C9 88.6(2) 2_654 .
O10 Yb1 O13 78.6(2) 2_654 .
C15 Yb1 C9 168.6(2) 4_564 .
O13 Yb1 O1 71.4(2) . .
O13 Yb1 O2 125.6(2) . .
O13 Yb1 C8 98.2(2) . .
O13 Yb1 C15 76.5(2) . 4_564
O13 Yb1 C9 112.0(2) . .
C1 Yb2 C29 91.8(2) . .
C1 Yb2 C36 92.8(2) . 2_755
O3 Yb2 C1 28.0(2) . .
O3 Yb2 O4 55.4(2) . .
O3 Yb2 C29 97.7(2) . .
O3 Yb2 C36 91.8(2) . 2_755
O4 Yb2 C1 28.2(2) . .
O4 Yb2 C29 94.1(2) . .
O4 Yb2 C36 84.5(2) . 2_755
O5 Yb2 C1 75.5(2) . .
O5 Yb2 O3 85.5(2) . .
O5 Yb2 O4 77.4(2) . .
O5 Yb2 C29 17.0(2) . .
O5 Yb2 O8 170.5(2) . 2_755
O5 Yb2 C36 159.7(2) . 2_755
O5 Yb2 O14 83.5(2) . .
O6 Yb2 C1 107.2(3) 4_575 .
O6 Yb2 O3 134.8(2) 4_575 .
O6 Yb2 O4 79.4(2) 4_575 .
O6 Yb2 O5 84.9(2) 4_575 .
O6 Yb2 C29 84.6(2) 4_575 .
O6 Yb2 O8 98.7(2) 4_575 2_755
O6 Yb2 C36 82.8(2) 4_575 2_755
O6 Yb2 O14 149.1(2) 4_575 .
O8 Yb2 C1 95.0(3) 2_755 .
O8 Yb2 O3 85.8(2) 2_755 .
O8 Yb2 O4 94.6(2) 2_755 .
O8 Yb2 C29 171.1(2) 2_755 .
O8 Yb2 C36 17.6(2) 2_755 2_755
O8 Yb2 O14 97.3(2) 2_755 .
C36 Yb2 C29 167.4(2) 2_755 .
O14 Yb2 C1 97.4(3) . .
O14 Yb2 O3 72.5(2) . .
O14 Yb2 O4 125.3(2) . .
O14 Yb2 C29 76.1(2) . .
O14 Yb2 C36 114.9(2) . 2_755
O7 Yb2 C1 173.2(2) 3_775 .
O7 Yb2 O3 147.1(3) 3_775 .
O7 Yb2 O4 157.4(2) 3_775 .
O7 Yb2 O5 101.0(2) 3_775 .
O7 Yb2 C29 84.3(2) 3_775 .
O7 Yb2 O6 78.0(3) 3_775 4_575
O7 Yb2 O8 88.3(3) 3_775 2_755
O7 Yb2 C36 92.2(2) 3_775 2_755
O7 Yb2 O14 76.3(2) 3_775 .
C8 O1 Yb1 90.3(5) . .
C8 O2 Yb1 95.9(5) . .
C7 C2 C1 119.2(8) . .
C7 C2 C3 119.4(8) . .
C3 C2 C1 121.2(8) . .
C2 C1 Yb2 159.4(6) . .
O3 C1 Yb2 60.6(4) . .
O3 C1 C2 119.1(7) . .
O3 C1 O4 120.0(8) . .
O4 C1 Yb2 62.0(4) . .
O4 C1 C2 120.8(8) . .
C2 C7 H7 119.6 . .
C6 C7 C2 120.8(8) . .
C6 C7 H7 119.6 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.9(9) . .
C4 C3 H3 120.1 . .
C3 C4 N1 123.7(9) . .
C3 C4 C5 120.3(9) . .
N1 C4 C5 116.1(9) . .
C4 N1 H1 120.2 . .
C4 N1 C23 119.5(9) . .
C23 N1 H1 120.2 . .
C7 C6 C8 118.6(8) . .
C5 C6 C7 119.4(8) . .
C5 C6 C8 122.0(8) . .
O1 C8 Yb1 62.7(5) . .
O1 C8 O2 119.3(8) . .
O1 C8 C6 122.1(8) . .
O2 C8 Yb1 56.6(4) . .
O2 C8 C6 118.6(8) . .
C6 C8 Yb1 174.7(6) . .
C1 O3 Yb2 91.4(5) . .
C1 O4 Yb2 89.8(5) . .
C29 O5 Yb2 131.4(6) . .
C9 O9 Yb1 128.7(5) . .
C15 O12 Yb1 173.4(6) . 3_665
C15 O11 Yb1 126.4(5) . 2_655
C9 O10 Yb1 163.2(6) . 4_565
O5 C29 Yb2 31.6(4) . .
O5 C29 C30 117.4(8) . .
O6 C29 Yb2 92.4(5) . .
O6 C29 O5 124.0(8) . .
O6 C29 C30 118.5(7) . .
C30 C29 Yb2 148.7(6) . .
C29 O6 Yb2 179.5(6) . 2_754
C36 O8 Yb2 129.6(6) . 4_574
O12 C15 Yb1 88.2(5) . 2_655
O12 C15 O11 123.0(8) . .
O12 C15 C14 119.1(7) . .
O11 C15 Yb1 34.8(4) . 2_655
O11 C15 C14 117.9(7) . .
C14 C15 Yb1 152.7(6) . 2_655
C4 C5 H5 119.9 . .
C6 C5 C4 120.3(9) . .
C6 C5 H5 119.9 . .
O9 C9 Yb1 33.4(4) . .
O9 C9 C10 117.5(8) . .
O10 C9 Yb1 90.8(5) . .
O10 C9 O9 123.8(8) . .
O10 C9 C10 118.7(7) . .
C10 C9 Yb1 150.3(6) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C26 C25 C24 119.3(10) . .
C25 C24 C23 122.3(9) . .
C28 C24 C25 118.2(10) . .
C28 C24 C23 119.4(9) . .
N1 C23 C24 115.2(9) . .
N1 C23 H23A 108.5 . .
N1 C23 H23B 108.5 . .
C24 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C16 C14 C15 119.9(8) . .
C16 C14 C13 120.8(8) . .
C13 C14 C15 119.3(7) . .
C16 C10 C9 119.1(8) . .
C11 C10 C9 120.6(7) . .
C11 C10 C16 120.3(8) . .
C14 C16 C10 119.5(8) . .
C14 C16 H16 120.2 . .
C10 C16 H16 120.2 . .
C14 C13 H13 120.6 . .
C14 C13 C12 118.8(8) . .
C12 C13 H13 120.6 . .
C10 C11 H11 120.0 . .
C12 C11 C10 120.1(8) . .
C12 C11 H11 120.0 . .
C12 N2 H2 120.2 . .
C12 N2 C17 119.6(7) . .
C17 N2 H2 120.2 . .
O8 C36 Yb2 32.8(4) . 4_574
O8 C36 C34 117.8(8) . .
C34 C36 Yb2 150.2(6) . 4_574
O7 C36 Yb2 91.3(5) . 4_574
O7 C36 O8 124.0(8) . .
O7 C36 C34 118.2(7) . .
C35 C30 C29 121.1(8) . .
C31 C30 C29 119.3(8) . .
C31 C30 C35 119.6(8) . .
C30 C35 H35 119.9 . .
C34 C35 C30 120.2(8) . .
C34 C35 H35 119.9 . .
C27 N3 C26 116.9(9) . .
C30 C31 H31 120.5 . .
C32 C31 C30 119.0(8) . .
C32 C31 H31 120.5 . .
C11 C12 C13 120.4(8) . .
N2 C12 C13 124.1(8) . .
N2 C12 C11 115.5(7) . .
C31 C32 C33 121.6(8) . .
N4 C32 C31 115.0(8) . .
N4 C32 C33 123.4(8) . .
C25 C26 H26 118.7 . .
N3 C26 C25 122.6(11) . .
N3 C26 H26 118.7 . .
C32 N4 H4 120.3 . .
C32 N4 C37 119.4(8) . .
C37 N4 H4 120.3 . .
C24 C28 H28 120.7 . .
C24 C28 C27 118.6(11) . .
C27 C28 H28 120.7 . .
C42 C38 C37 121.6(11) . .
C39 C38 C37 121.6(11) . .
C39 C38 C42 116.8(11) . .
N4 C37 C38 109.0(9) . .
N4 C37 H37A 109.9 . .
N4 C37 H37B 109.9 . .
C38 C37 H37A 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
N3 C27 C28 124.4(11) . .
N3 C27 H27 117.8 . .
C28 C27 H27 117.8 . .
C35 C34 C36 118.5(8) . .
C35 C34 C33 121.5(8) . .
C33 C34 C36 120.0(8) . .
C22 C18 C17 121.8(10) . .
C19 C18 C22 117.9(11) . .
C19 C18 C17 120.3(10) . .
C18 C22 H22 120.3 . .
C18 C22 C21 119.3(11) . .
C21 C22 H22 120.3 . .
N2 C17 C18 112.5(9) . .
N2 C17 H17A 109.1 . .
N2 C17 H17B 109.1 . .
C18 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C42 C41 H41 117.5 . .
N6 C41 H41 117.5 . .
N6 C41 C42 125.1(14) . .
C38 C42 H42 120.4 . .
C41 C42 C38 119.2(13) . .
C41 C42 H42 120.4 . .
C20 N5 C21 116.0(11) . .
C18 C19 H19 120.6 . .
C18 C19 C20 118.8(11) . .
C20 C19 H19 120.6 . .
C22 C21 H21 118.5 . .
N5 C21 C22 122.9(12) . .
N5 C21 H21 118.5 . .
N5 C20 C19 125.1(10) . .
N5 C20 H20 117.5 . .
C19 C20 H20 117.5 . .
C41 N6 C40 116.1(12) . .
C38 C39 H39 120.6 . .
C38 C39 C40 118.9(13) . .
C40 C39 H39 120.6 . .
N6 C40 C39 124.0(14) . .
N6 C40 H40 118.0 . .
C39 C40 H40 118.0 . .
C32 C33 H33 121.0 . .
C34 C33 C32 117.9(8) . .
C34 C33 H33 121.0 . .
C36 O7 Yb2 163.6(7) . 3_774
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.442(6) .
Yb1 O2 2.307(6) .
Yb1 C8 2.748(9) .
Yb1 O9 2.254(6) .
Yb1 O12 2.231(6) 3_664
Yb1 O11 2.243(5) 4_564
Yb1 O10 2.241(6) 2_654
Yb1 C15 3.163(8) 4_564
Yb1 C9 3.196(8) .
Yb1 O13 2.288(6) .
Yb2 C1 2.691(9) .
Yb2 O3 2.346(6) .
Yb2 O4 2.376(6) .
Yb2 O5 2.239(6) .
Yb2 C29 3.207(8) .
Yb2 O6 2.226(6) 4_575
Yb2 O8 2.247(6) 2_755
Yb2 C36 3.196(8) 2_755
Yb2 O14 2.312(7) .
Yb2 O7 2.201(7) 3_775
O1 C8 1.247(11) .
O2 C8 1.275(11) .
C2 C1 1.486(12) .
C2 C7 1.392(12) .
C2 C3 1.397(13) .
C1 O3 1.262(11) .
C1 O4 1.273(11) .
C7 H7 0.9300 .
C7 C6 1.384(13) .
C3 H3 0.9300 .
C3 C4 1.368(14) .
C4 N1 1.380(13) .
C4 C5 1.401(14) .
N1 H1 0.8600 .
N1 C23 1.408(14) .
C6 C8 1.497(12) .
C6 C5 1.376(14) .
O5 C29 1.252(11) .
O9 C9 1.259(10) .
O12 C15 1.262(11) .
O11 C15 1.265(10) .
O10 C9 1.245(11) .
C29 O6 1.246(11) .
C29 C30 1.497(12) .
O8 C36 1.253(11) .
C15 C14 1.501(11) .
C5 H5 0.9300 .
C9 C10 1.502(12) .
C25 H25 0.9300 .
C25 C24 1.386(15) .
C25 C26 1.385(15) .
C24 C23 1.516(14) .
C24 C28 1.372(15) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C14 C16 1.380(11) .
C14 C13 1.398(12) .
C10 C16 1.393(11) .
C10 C11 1.387(13) .
C16 H16 0.9300 .
C13 H13 0.9300 .
C13 C12 1.402(12) .
C11 H11 0.9300 .
C11 C12 1.377(12) .
N2 H2 0.8600 .
N2 C12 1.367(11) .
N2 C17 1.439(12) .
C36 C34 1.521(11) .
C36 O7 1.252(11) .
C30 C35 1.398(12) .
C30 C31 1.396(13) .
C35 H35 0.9300 .
C35 C34 1.370(12) .
N3 C26 1.344(16) .
N3 C27 1.321(15) .
C31 H31 0.9300 .
C31 C32 1.389(12) .
C32 N4 1.363(12) .
C32 C33 1.396(12) .
C26 H26 0.9300 .
N4 H4 0.8600 .
N4 C37 1.410(13) .
C28 H28 0.9300 .
C28 C27 1.384(15) .
C38 C37 1.480(15) .
C38 C42 1.375(18) .
C38 C39 1.362(17) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C27 H27 0.9300 .
C34 C33 1.391(13) .
C18 C22 1.391(16) .
C18 C17 1.505(15) .
C18 C19 1.362(15) .
C22 H22 0.9300 .
C22 C21 1.401(18) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C41 H41 0.9300 .
C41 C42 1.368(18) .
C41 N6 1.297(19) .
C42 H42 0.9300 .
N5 C21 1.338(15) .
N5 C20 1.330(16) .
C19 H19 0.9300 .
C19 C20 1.388(17) .
C21 H21 0.9300 .
C20 H20 0.9300 .
N6 C40 1.302(19) .
C39 H39 0.9300 .
C39 C40 1.398(19) .
C40 H40 0.9300 .
C33 H33 0.9300 .
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_4
Yb1 O1 C8 O2 -1.5(8) . .
Yb1 O1 C8 C6 177.5(7) . .
Yb1 O2 C8 O1 1.6(9) . .
Yb1 O2 C8 C6 -177.4(6) . .
Yb1 O9 C9 O10 10.1(13) . .
Yb1 O9 C9 C10 -171.7(6) . .
Yb1 O11 C15 O12 -1.8(13) 2_655 .
Yb1 O11 C15 C14 177.3(6) 2_655 .
Yb1 O10 C9 Yb1 -97.8(18) 4_565 .
Yb1 O10 C9 O9 -103.3(19) 4_565 .
Yb1 O10 C9 C10 78(2) 4_565 .
Yb1 C15 C14 C16 162.5(9) 2_655 .
Yb1 C15 C14 C13 -18.1(18) 2_655 .
Yb1 C9 C10 C16 153.2(9) . .
Yb1 C9 C10 C11 -25.2(17) . .
Yb2 O5 C29 O6 2.1(14) . .
Yb2 O5 C29 C30 -173.5(6) . .
Yb2 C29 C30 C35 160.3(8) . .
Yb2 C29 C30 C31 -19.3(17) . .
Yb2 O8 C36 C34 -173.2(6) 4_574 .
Yb2 O8 C36 O7 5.3(14) 4_574 .
Yb2 C36 C34 C35 143.5(10) 4_574 .
Yb2 C36 C34 C33 -36.0(17) 4_574 .
Yb2 C36 O7 Yb2 -104(2) 4_574 3_774
C2 C1 O3 Yb2 156.3(7) . .
C2 C1 O4 Yb2 -156.5(7) . .
C2 C7 C6 C8 176.4(8) . .
C2 C7 C6 C5 -0.5(13) . .
C2 C3 C4 N1 176.2(9) . .
C2 C3 C4 C5 -3.0(15) . .
C1 C2 C7 C6 -174.9(8) . .
C1 C2 C3 C4 176.6(9) . .
C7 C2 C1 Yb2 94.7(18) . .
C7 C2 C1 O3 11.4(12) . .
C7 C2 C1 O4 -173.7(8) . .
C7 C2 C3 C4 1.2(14) . .
C7 C6 C8 O1 -177.4(8) . .
C7 C6 C8 O2 1.6(12) . .
C7 C6 C5 C4 -1.3(14) . .
C3 C2 C1 Yb2 -80.7(19) . .
C3 C2 C1 O3 -164.0(8) . .
C3 C2 C1 O4 10.9(13) . .
C3 C2 C7 C6 0.6(13) . .
C3 C4 N1 C23 25.3(15) . .
C3 C4 C5 C6 3.1(15) . .
C4 N1 C23 C24 -88.0(12) . .
N1 C4 C5 C6 -176.1(9) . .
C8 C6 C5 C4 -178.1(9) . .
O3 C1 O4 Yb2 18.4(8) . .
O4 C1 O3 Yb2 -18.7(8) . .
O5 C29 C30 C35 166.8(8) . .
O5 C29 C30 C31 -12.8(13) . .
O9 C9 C10 C16 162.4(8) . .
O9 C9 C10 C11 -16.0(13) . .
O12 C15 C14 C16 -21.7(13) . .
O12 C15 C14 C13 157.7(9) . .
O11 C15 C14 C16 159.1(8) . .
O11 C15 C14 C13 -21.4(13) . .
O10 C9 C10 C16 -19.3(12) . .
O10 C9 C10 C11 162.3(9) . .
C29 C30 C35 C34 178.3(8) . .
C29 C30 C31 C32 -179.6(9) . .
O6 C29 C30 C35 -9.1(13) . .
O6 C29 C30 C31 171.3(9) . .
O8 C36 C34 C35 150.9(9) . .
O8 C36 C34 C33 -28.6(14) . .
O8 C36 O7 Yb2 -107(2) . 3_774
C15 C14 C16 C10 178.7(8) . .
C15 C14 C13 C12 -176.5(8) . .
C5 C4 N1 C23 -155.5(9) . .
C5 C6 C8 O1 -0.5(13) . .
C5 C6 C8 O2 178.5(8) . .
C9 C10 C16 C14 179.7(8) . .
C9 C10 C11 C12 -179.3(9) . .
C25 C24 C23 N1 9.0(16) . .
C25 C24 C28 C27 -0.8(17) . .
C24 C25 C26 N3 -2.9(19) . .
C24 C28 C27 N3 1.1(18) . .
C23 C24 C28 C27 -178.7(10) . .
C14 C13 C12 C11 -2.6(14) . .
C14 C13 C12 N2 177.7(9) . .
C10 C11 C12 C13 0.0(15) . .
C10 C11 C12 N2 179.7(9) . .
C16 C14 C13 C12 3.0(14) . .
C16 C10 C11 C12 2.3(14) . .
C13 C14 C16 C10 -0.7(14) . .
C11 C10 C16 C14 -1.9(13) . .
C36 C34 C33 C32 -177.7(9) . .
C30 C35 C34 C36 -179.2(8) . .
C30 C35 C34 C33 0.3(15) . .
C30 C31 C32 N4 -178.6(9) . .
C30 C31 C32 C33 2.3(15) . .
C35 C30 C31 C32 0.8(14) . .
C35 C34 C33 C32 2.7(15) . .
C31 C30 C35 C34 -2.1(14) . .
C31 C32 N4 C37 166.4(10) . .
C31 C32 C33 C34 -4.1(15) . .
C12 N2 C17 C18 74.1(12) . .
C32 N4 C37 C38 -168.2(10) . .
C26 C25 C24 C23 179.5(11) . .
C26 C25 C24 C28 1.7(17) . .
C26 N3 C27 C28 -2.1(18) . .
N4 C32 C33 C34 177.0(10) . .
C28 C24 C23 N1 -173.2(10) . .
C38 C39 C40 N6 3(2) . .
C37 C38 C42 C41 177.5(11) . .
C37 C38 C39 C40 -179.4(11) . .
C27 N3 C26 C25 3.0(18) . .
C34 C36 O7 Yb2 72(2) . 3_774
C18 C22 C21 N5 -1.1(18) . .
C18 C19 C20 N5 1.3(18) . .
C22 C18 C17 N2 52.0(13) . .
C22 C18 C19 C20 -0.2(15) . .
C17 N2 C12 C13 3.4(15) . .
C17 N2 C12 C11 -176.3(9) . .
C17 C18 C22 C21 177.5(10) . .
C17 C18 C19 C20 -177.6(10) . .
C41 N6 C40 C39 -2(2) . .
C42 C38 C37 N4 130.3(12) . .
C42 C38 C39 C40 -1.7(18) . .
C42 C41 N6 C40 0(2) . .
C19 C18 C22 C21 0.2(16) . .
C19 C18 C17 N2 -130.7(10) . .
C21 N5 C20 C19 -2.1(18) . .
C20 N5 C21 C22 1.9(18) . .
N6 C41 C42 C38 1(2) . .
C39 C38 C37 N4 -52.0(15) . .
C39 C38 C42 C41 -0.2(18) . .
C33 C32 N4 C37 -14.5(16) . .
O7 C36 C34 C35 -27.7(13) . .
O7 C36 C34 C33 152.7(9) . .
