#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:07:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/14/7121444.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_7121444
loop_
_publ_author_name
'Nguyen, Tu N.'
'Capano, Gloria'
'Gładysiak, Andrzej'
'Ebrahim, Fatmah Mish'
'Eliseeva, Svetlana V.'
'Chidambaram, Arunraj'
'Valizadeh, Bardiya'
'Petoud, Stéphane'
'Smit, Berend'
'Stylianou, Kyriakos C.'
_publ_section_title
;
 Lanthanide-based near-infrared emitting metal-organic frameworks with
 tunable excitation wavelengths and high quantum yields.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6816
_journal_page_last               6819
_journal_paper_doi               10.1039/c8cc01294f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C39 H23 N2 O6 Yb, 2(C3 H7 N O)'
_chemical_formula_sum            'C45 H37 N4 O8 Yb'
_chemical_formula_weight         934.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4314(2)
_cell_length_b                   17.63950(10)
_cell_length_c                   21.5389(2)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6970
_cell_measurement_theta_min      1.5080
_cell_volume                     3947.36(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            PILATUS2M
_diffrn_measured_fraction_theta_full 0.592
_diffrn_measured_fraction_theta_max 0.592
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    0.25    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154577000
_diffrn_orient_matrix_UB_12      -0.0348161000
_diffrn_orient_matrix_UB_13      -0.0166094000
_diffrn_orient_matrix_UB_21      0.0298648000
_diffrn_orient_matrix_UB_22      -0.0214291000
_diffrn_orient_matrix_UB_23      0.0259359000
_diffrn_orient_matrix_UB_31      -0.0608000000
_diffrn_orient_matrix_UB_32      -0.0016766000
_diffrn_orient_matrix_UB_33      0.0135386000
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72179
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.592
_diffrn_reflns_Laue_measured_fraction_max 0.592
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14461
_diffrn_reflns_point_group_measured_fraction_full 0.592
_diffrn_reflns_point_group_measured_fraction_max 0.592
_diffrn_reflns_theta_full        25.723
_diffrn_reflns_theta_max         25.723
_diffrn_reflns_theta_min         1.518
_diffrn_source
'European Synchrotron Radiation Facility, BM01 beamline'
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_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)+(0.0518P)²+7.3006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4124
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01294f2.cif
_cod_data_source_block           SION-100
_cod_depositor_comments
'Adding full bibliography for 7121444--7121445.cif.'
_cod_database_code               7121444
_shelx_shelxl_version_number     2014/7
_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   0.928
_shelx_estimated_absorpt_t_min   0.660
_reflns_odcompleteness_completeness 58.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.72
_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. Restrained distances
 O2B-C1B \\sim C1B-O1B
 with sigma of 0.02
 C2B-O1B \\sim O2B-C3B
 with sigma of 0.02
 C3B-O1B \\sim C2B-O2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1B \\sim N1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C13) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(O2B) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(O2B) = Uanis(O1B)
4. Rigid body (RIGU) restrains
 N2, C39, C38, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2B, C1B, O1B, N1B, C3B, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1BA)=Sof(O2B)=1-FVAR(1)
 Sof(O1B)=Sof(H1B)=FVAR(1)
6.a Free rotating group:
 O1B(C1B,C2B,C3B,N1B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C1A(H1A), C1B(H1B), C1B(H1BA)
6.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,
 H3BC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.717
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'
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
C1 C 0.5483(5) 0.6258(2) 0.40598(19) 0.0200(13) Uani 1 1 d . . . . .
C2 C 0.5866(6) 0.5561(2) 0.4310(2) 0.0230(15) Uani 1 1 d . . . . .
H2 H 0.6539 0.5544 0.4638 0.028 Uiso 1 1 calc R . . . .
C3 C 0.5292(5) 0.4883(2) 0.4094(2) 0.0213(14) Uani 1 1 d . . . . .
C4 C 0.4264(5) 0.4932(2) 0.3632(2) 0.0239(14) Uani 1 1 d . . . . .
H4 H 0.3832 0.4481 0.3491 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3859(5) 0.5624(2) 0.3371(2) 0.0211(14) Uani 1 1 d . . . . .
C6 C 0.4476(5) 0.6286(2) 0.3593(2) 0.0230(14) Uani 1 1 d . . . . .
H6 H 0.4202 0.6762 0.3423 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6185(5) 0.6966(2) 0.42622(19) 0.0202(14) Uani 1 1 d . . . . .
C8 C 0.5510(5) 0.7647(2) 0.4302(2) 0.0212(13) Uani 1 1 d . . . . .
H8 H 0.4601 0.7656 0.4213 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6172(5) 0.8311(2) 0.4471(2) 0.0204(14) Uani 1 1 d . . . . .
H9 H 0.5709 0.8771 0.4507 0.024 Uiso 1 1 calc R . . . .
C10 C 0.7494(5) 0.8309(2) 0.4588(2) 0.0214(14) Uani 1 1 d . . . . .
C11 C 0.8160(5) 0.7626(2) 0.4562(2) 0.0244(14) Uani 1 1 d . . . . .
H11 H 0.9069 0.7617 0.4649 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7499(5) 0.6963(2) 0.4410(2) 0.0251(14) Uani 1 1 d . . . . .
H12 H 0.7958 0.6497 0.4408 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8228(7) 0.9036(2) 0.4706(2) 0.0163(14) Uani 1 1 d . U . . .
C14 C 0.5796(5) 0.4132(2) 0.4323(2) 0.0217(14) Uani 1 1 d . . . . .
C15 C 0.6999(6) 0.4080(3) 0.4662(3) 0.0404(17) Uani 1 1 d . . . . .
H15 H 0.7469 0.4531 0.4767 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7515(6) 0.3393(2) 0.4846(3) 0.0377(17) Uani 1 1 d . . . . .
H16 H 0.8339 0.3372 0.5072 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6842(5) 0.2725(2) 0.47050(19) 0.0209(13) Uani 1 1 d . . . . .
C18 C 0.5642(5) 0.2769(2) 0.4387(2) 0.0236(14) Uani 1 1 d . . . . .
H18 H 0.5167 0.2317 0.4294 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5113(5) 0.3462(2) 0.4199(2) 0.0258(14) Uani 1 1 d . . . . .
H19 H 0.4277 0.3480 0.3985 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7433(5) 0.1993(2) 0.4925(2) 0.0210(14) Uani 1 1 d . . . . .
C21 C 0.2876(6) 0.5644(2) 0.2827(2) 0.0215(14) Uani 1 1 d . U . . .
C22 C 0.1858(5) 0.5134(2) 0.2763(2) 0.0261(13) Uani 1 1 d . U . . .
H22 H 0.1720 0.4798 0.3095 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1041(5) 0.5112(2) 0.2219(2) 0.0240(13) Uani 1 1 d . U . . .
H23 H 0.0341 0.4765 0.2185 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1232(5) 0.5589(2) 0.1725(2) 0.0188(13) Uani 1 1 d . U . . .
C25 C 0.2233(5) 0.6107(2) 0.1788(2) 0.0214(12) Uani 1 1 d . U . . .
H25 H 0.2369 0.6440 0.1454 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3033(5) 0.6143(2) 0.2332(2) 0.0237(13) Uani 1 1 d . U . . .
H26 H 0.3700 0.6510 0.2373 0.028 Uiso 1 1 calc R . . . .
C27 C 0.0462(6) 0.5487(2) 0.1110(2) 0.0217(15) Uani 1 1 d . . . . .
C28 C 1.4270(7) 1.0062(2) 0.4182(2) 0.0220(17) Uani 1 1 d . . . . .
H28 H 1.4195 1.0370 0.4539 0.026 Uiso 1 1 calc R . . . .
C29 C 1.5367(7) 1.0135(2) 0.3871(3) 0.0281(17) Uani 1 1 d . . . . .
H29 H 1.6023 1.0484 0.4013 0.034 Uiso 1 1 calc R . . . .
C30 C 1.5496(6) 0.9699(3) 0.3355(2) 0.0322(15) Uani 1 1 d . . . . .
H30 H 1.6250 0.9731 0.3140 0.039 Uiso 1 1 calc R . . . .
C31 C 1.4495(7) 0.9204(2) 0.3150(3) 0.0279(19) Uani 1 1 d . . . . .
C32 C 1.4535(6) 0.8740(3) 0.2589(3) 0.0369(16) Uani 1 1 d . . . . .
H32 H 1.5269 0.8756 0.2358 0.044 Uiso 1 1 calc R . . . .
C33 C 1.3540(8) 0.8293(3) 0.2401(3) 0.040(2) Uani 1 1 d . . . . .
H33 H 1.3574 0.8004 0.2031 0.048 Uiso 1 1 calc R . . . .
C34 C 1.2431(7) 0.8238(3) 0.2739(3) 0.0303(18) Uani 1 1 d . . . . .
C35 C 1.1388(8) 0.7772(3) 0.2552(3) 0.0408(19) Uani 1 1 d . . . . .
H35 H 1.1386 0.7480 0.2181 0.049 Uiso 1 1 calc R . . . .
C36 C 1.0378(8) 0.7741(3) 0.2906(3) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.9657 0.7429 0.2781 0.058 Uiso 1 1 calc R . . . .
C37 C 1.0396(6) 0.8169(3) 0.3456(3) 0.0380(17) Uani 1 1 d . . . . .
H37 H 0.9693 0.8131 0.3706 0.046 Uiso 1 1 calc R . . . .
C38 C 1.3419(7) 0.9165(2) 0.3488(3) 0.0193(15) Uani 1 1 d . U . . .
C39 C 1.2370(6) 0.8668(2) 0.3288(2) 0.0229(15) Uani 1 1 d . U . . .
N1 N 1.3315(4) 0.95873(18) 0.40113(16) 0.0218(11) Uani 1 1 d . U . . .
N2 N 1.1375(5) 0.86268(19) 0.3637(2) 0.0248(13) Uani 1 1 d . U . . .
O1 O 0.7671(3) 0.95758(15) 0.49626(14) 0.0219(9) Uani 1 1 d . . . . .
O2 O 0.9339(4) 0.90630(15) 0.45425(15) 0.0201(10) Uani 1 1 d . U . . .
O3 O 0.8579(3) 0.19817(15) 0.51454(16) 0.0292(10) Uani 1 1 d . . . . .
O4 O 0.6760(3) 0.13847(14) 0.49007(14) 0.0239(9) Uani 1 1 d . . . . .
O5 O -0.0605(3) 0.51566(16) 0.10966(14) 0.0240(9) Uani 1 1 d . . . . .
O6 O 0.0977(4) 0.57224(14) 0.06447(16) 0.0267(10) Uani 1 1 d . . . . .
Yb1 Yb 1.14443(2) 0.93258(2) 0.46450(2) 0.01815(15) Uani 1 1 d . . . . .
C1A C 0.2895(6) 0.2531(3) 0.2771(3) 0.0484(18) Uani 1 1 d . . . . .
H1A H 0.3177 0.2522 0.2364 0.058 Uiso 1 1 calc R . . . .
C2A C 0.2678(8) 0.1162(3) 0.2684(4) 0.084(3) Uani 1 1 d . . . . .
H2AA H 0.2928 0.1257 0.2264 0.125 Uiso 1 1 calc GR . . . .
H2AB H 0.1833 0.0915 0.2657 0.125 Uiso 1 1 calc GR . . . .
H2AC H 0.3316 0.0831 0.2909 0.125 Uiso 1 1 calc GR . . . .
C3A C 0.2174(8) 0.1839(4) 0.3639(4) 0.074(2) Uani 1 1 d . . . . .
H3AA H 0.2634 0.1435 0.3879 0.111 Uiso 1 1 calc GR . . . .
H3AB H 0.1248 0.1735 0.3609 0.111 Uiso 1 1 calc GR . . . .
H3AC H 0.2347 0.2326 0.3849 0.111 Uiso 1 1 calc GR . . . .
N1A N 0.2613(5) 0.1869(2) 0.3013(3) 0.0517(16) Uani 1 1 d . . . . .
O1A O 0.2829(4) 0.3156(2) 0.30177(18) 0.0501(12) Uani 1 1 d . . . . .
O1B O 0.1188(10) 0.4666(6) 0.4752(4) 0.169(5) Uani 0.383(11) 1 d D U P A 1
C1B C 0.0327(7) 0.4835(4) 0.4358(3) 0.114(2) Uani 1 1 d DG U . . .
H1B H 0.0010 0.5340 0.4365 0.137 Uiso 0.383(11) 1 calc R . P A 1
H1BA H 0.0993 0.4674 0.4658 0.137 Uiso 0.617(11) 1 calc R . P A 2
C2B C 0.0201(11) 0.3586(4) 0.3864(5) 0.164(5) Uani 1 1 d DG U . . .
H2BA H 0.0520 0.3501 0.3456 0.247 Uiso 1 1 calc GR . . . .
H2BB H -0.0521 0.3243 0.3916 0.247 Uiso 1 1 calc GR . . . .
H2BC H 0.0894 0.3486 0.4192 0.247 Uiso 1 1 calc GR . . . .
C3B C -0.1252(7) 0.4622(5) 0.3457(3) 0.107(3) Uani 1 1 d DG U . . .
H3BA H -0.2040 0.4338 0.3515 0.160 Uiso 1 1 calc GR . . . .
H3BB H -0.1004 0.4538 0.3034 0.160 Uiso 1 1 calc GR . . . .
H3BC H -0.1405 0.5164 0.3518 0.160 Uiso 1 1 calc GR . . . .
N1B N -0.0226(6) 0.4367(3) 0.3907(2) 0.113(2) Uani 1 1 d G U . . .
O2B O -0.0156(15) 0.5555(6) 0.4342(8) 0.169(5) Uani 0.617(11) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.2350 5.9500 '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
C2 C1 C6 119.0(4) . .
C2 C1 C7 120.7(4) . .
C6 C1 C7 120.2(3) . .
C1 C2 H2 119.0 . .
C1 C2 C3 121.9(4) . .
C3 C2 H2 119.0 . .
C2 C3 C4 117.6(4) . .
C2 C3 C14 121.4(4) . .
C4 C3 C14 121.0(4) . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.7(4) . .
C5 C4 H4 119.1 . .
C4 C5 C6 118.7(4) . .
C4 C5 C21 120.0(3) . .
C6 C5 C21 121.0(3) . .
C1 C6 C5 121.0(4) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C1 120.0(4) . .
C12 C7 C1 121.1(4) . .
C12 C7 C8 119.0(4) . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.9(5) . .
C9 C8 H8 120.1 . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.7(4) . .
C10 C9 H9 119.7 . .
C9 C10 C11 119.2(4) . .
C9 C10 C13 121.0(4) . .
C11 C10 C13 119.7(5) . .
C10 C11 H11 119.9 . .
C12 C11 C10 120.1(5) . .
C12 C11 H11 119.9 . .
C7 C12 C11 121.0(4) . .
C7 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
O1 C13 C10 117.9(6) . .
O2 C13 C10 117.3(4) . .
O2 C13 O1 124.8(4) . .
C15 C14 C3 120.3(4) . .
C19 C14 C3 122.0(4) . .
C19 C14 C15 117.7(4) . .
C14 C15 H15 119.3 . .
C16 C15 C14 121.3(4) . .
C16 C15 H15 119.3 . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.5(5) . .
C17 C16 H16 119.7 . .
C16 C17 C20 118.6(4) . .
C18 C17 C16 118.7(4) . .
C18 C17 C20 122.7(4) . .
C17 C18 H18 119.5 . .
C17 C18 C19 121.1(4) . .
C19 C18 H18 119.5 . .
C14 C19 H19 119.7 . .
C18 C19 C14 120.6(4) . .
C18 C19 H19 119.7 . .
C17 C20 Yb1 178.3(3) . 3_766
O3 C20 C17 119.4(4) . .
O3 C20 O4 120.4(4) . .
O3 C20 Yb1 59.3(2) . 3_766
O4 C20 C17 120.2(4) . .
O4 C20 Yb1 61.1(2) . 3_766
C22 C21 C5 122.0(4) . .
C22 C21 C26 118.1(4) . .
C26 C21 C5 119.6(4) . .
C21 C22 H22 119.7 . .
C23 C22 C21 120.6(4) . .
C23 C22 H22 119.7 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.8(4) . .
C24 C23 H23 119.6 . .
C23 C24 C25 119.0(4) . .
C23 C24 C27 120.3(4) . .
C25 C24 C27 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.5(4) . .
C26 C25 H25 119.8 . .
C21 C26 H26 119.5 . .
C25 C26 C21 121.0(4) . .
C25 C26 H26 119.5 . .
C24 C27 Yb1 141.9(3) . 2_645
O5 C27 C24 118.7(5) . .
O5 C27 Yb1 35.0(2) . 2_645
O6 C27 C24 115.7(5) . .
O6 C27 O5 125.5(4) . .
O6 C27 Yb1 95.7(3) . 2_645
C29 C28 H28 118.1 . .
N1 C28 H28 118.1 . .
N1 C28 C29 123.9(5) . .
C28 C29 H29 120.4 . .
C30 C29 C28 119.1(5) . .
C30 C29 H29 120.4 . .
C29 C30 H30 120.6 . .
C29 C30 C31 118.9(6) . .
C31 C30 H30 120.6 . .
C30 C31 C32 122.3(7) . .
C38 C31 C30 118.5(5) . .
C38 C31 C32 119.2(5) . .
C31 C32 H32 120.0 . .
C33 C32 C31 120.1(7) . .
C33 C32 H32 120.0 . .
C32 C33 H33 119.0 . .
C32 C33 C34 122.0(5) . .
C34 C33 H33 119.0 . .
C35 C34 C33 122.8(5) . .
C35 C34 C39 117.8(7) . .
C39 C34 C33 119.4(5) . .
C34 C35 H35 120.4 . .
C36 C35 C34 119.2(6) . .
C36 C35 H35 120.4 . .
C35 C36 H36 120.0 . .
C35 C36 C37 120.0(6) . .
C37 C36 H36 120.0 . .
C36 C37 H37 119.2 . .
N2 C37 C36 121.7(7) . .
N2 C37 H37 119.2 . .
C31 C38 C39 120.1(5) . .
N1 C38 C31 122.1(5) . .
N1 C38 C39 117.7(7) . .
C34 C39 C38 119.2(7) . .
N2 C39 C34 122.5(5) . .
N2 C39 C38 118.3(5) . .
C28 N1 C38 117.4(6) . .
C28 N1 Yb1 124.3(4) . .
C38 N1 Yb1 118.0(4) . .
C37 N2 C39 118.8(4) . .
C37 N2 Yb1 121.1(4) . .
C39 N2 Yb1 120.0(3) . .
C13 O1 Yb1 127.9(4) . 3_776
C13 O2 Yb1 155.9(3) . .
C20 O3 Yb1 93.6(2) . 3_766
C20 O4 Yb1 90.9(3) . 3_766
C27 O5 Yb1 126.7(3) . 2_645
C27 O6 Yb1 154.1(3) . 4_475
C20 Yb1 C27 161.37(11) 3_766 2_655
C20 Yb1 Yb1 130.86(11) 3_766 3_776
C27 Yb1 Yb1 52.60(10) 2_655 3_776
N1 Yb1 C20 90.60(14) . 3_766
N1 Yb1 C27 94.82(13) . 2_655
N1 Yb1 Yb1 134.70(7) . 3_776
N2 Yb1 C20 81.49(12) . 3_766
N2 Yb1 C27 84.60(12) . 2_655
N2 Yb1 N1 65.33(15) . .
N2 Yb1 Yb1 128.84(11) . 3_776
O1 Yb1 C20 116.88(12) 3_776 3_766
O1 Yb1 C27 81.76(10) 3_776 2_655
O1 Yb1 N1 74.79(12) 3_776 .
O1 Yb1 N2 136.38(14) 3_776 .
O1 Yb1 O3 140.77(10) 3_776 3_766
O1 Yb1 O4 91.00(10) 3_776 3_766
O1 Yb1 O5 80.26(10) 3_776 2_655
O1 Yb1 Yb1 70.46(9) 3_776 3_776
O2 Yb1 C20 104.15(13) . 3_766
O2 Yb1 C27 61.42(12) . 2_655
O2 Yb1 N1 141.73(11) . .
O2 Yb1 N2 81.94(15) . .
O2 Yb1 O1 125.12(11) . 3_776
O2 Yb1 O3 77.80(11) . 3_766
O2 Yb1 O4 131.20(10) . 3_766
O2 Yb1 O5 75.65(12) . 2_655
O2 Yb1 O6 77.99(13) . 4_676
O2 Yb1 Yb1 55.06(8) . 3_776
O3 Yb1 C20 27.11(12) 3_766 3_766
O3 Yb1 C27 135.22(11) 3_766 2_655
O3 Yb1 N1 107.76(12) 3_766 .
O3 Yb1 N2 71.44(12) 3_766 .
O3 Yb1 O4 55.10(10) 3_766 3_766
O3 Yb1 Yb1 117.53(9) 3_766 3_776
O4 Yb1 C20 27.99(12) 3_766 3_766
O4 Yb1 C27 166.86(13) 3_766 2_655
O4 Yb1 N1 72.62(11) 3_766 .
O4 Yb1 N2 93.30(12) 3_766 .
O4 Yb1 Yb1 134.79(8) 3_766 3_776
O5 Yb1 C20 155.59(12) 2_655 3_766
O5 Yb1 C27 18.34(14) 2_655 2_655
O5 Yb1 N1 76.76(12) 2_655 .
O5 Yb1 N2 74.28(11) 2_655 .
O5 Yb1 O3 138.94(10) 2_655 3_766
O5 Yb1 O4 149.37(13) 2_655 3_766
O5 Yb1 Yb1 69.58(9) 2_655 3_776
O6 Yb1 C20 76.46(13) 4_676 3_766
O6 Yb1 C27 109.43(13) 4_676 2_655
O6 Yb1 N1 140.23(13) 4_676 .
O6 Yb1 N2 145.34(13) 4_676 .
O6 Yb1 O1 78.01(11) 4_676 3_776
O6 Yb1 O3 76.84(11) 4_676 3_766
O6 Yb1 O4 79.47(12) 4_676 3_766
O6 Yb1 O5 126.22(12) 4_676 2_655
O6 Yb1 Yb1 56.87(8) 4_676 3_776
N1A C1A H1A 116.6 . .
O1A C1A H1A 116.6 . .
O1A C1A N1A 126.8(6) . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
N1A C2A H2AA 109.5 . .
N1A C2A H2AB 109.5 . .
N1A C2A H2AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
N1A C3A H3AA 109.5 . .
N1A C3A H3AB 109.5 . .
N1A C3A H3AC 109.5 . .
C1A N1A C2A 123.3(6) . .
C1A N1A C3A 119.7(5) . .
C2A N1A C3A 117.0(5) . .
O1B C1B H1B 117.0 . .
O1B C1B N1B 126.0 . .
N1B C1B H1B 117.0 . .
N1B C1B H1BA 122.8 . .
N1B C1B O2B 114.5(6) . .
O2B C1B H1BA 122.8 . .
H2BA C2B H2BB 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
N1B C2B H2BA 109.5 . .
N1B C2B H2BB 109.5 . .
N1B C2B H2BC 109.5 . .
H3BA C3B H3BB 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
N1B C3B H3BA 109.5 . .
N1B C3B H3BB 109.5 . .
N1B C3B H3BC 109.5 . .
C1B N1B C2B 120.5 . .
C1B N1B C3B 121.8 . .
C3B N1B C2B 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(5) .
C1 C6 1.388(6) .
C1 C7 1.492(5) .
C2 H2 0.9500 .
C2 C3 1.399(6) .
C3 C4 1.399(6) .
C3 C14 1.494(5) .
C4 H4 0.9500 .
C4 C5 1.393(5) .
C5 C6 1.397(5) .
C5 C21 1.487(6) .
C6 H6 0.9500 .
C7 C8 1.400(6) .
C7 C12 1.380(7) .
C8 H8 0.9500 .
C8 C9 1.393(6) .
C9 H9 0.9500 .
C9 C10 1.379(7) .
C10 C11 1.394(6) .
C10 C13 1.502(6) .
C11 H11 0.9500 .
C11 C12 1.383(6) .
C12 H12 0.9500 .
C13 O1 1.268(6) .
C13 O2 1.242(6) .
C14 C15 1.396(7) .
C14 C19 1.393(6) .
C15 H15 0.9500 .
C15 C16 1.371(6) .
C16 H16 0.9500 .
C16 C17 1.390(6) .
C17 C18 1.375(7) .
C17 C20 1.490(6) .
C18 H18 0.9500 .
C18 C19 1.386(6) .
C19 H19 0.9500 .
C20 O3 1.246(6) .
C20 O4 1.281(5) .
C20 Yb1 2.729(4) 3_766
C21 C22 1.389(7) .
C21 C26 1.403(6) .
C22 H22 0.9500 .
C22 C23 1.386(6) .
C23 H23 0.9500 .
C23 C24 1.385(6) .
C24 C25 1.385(7) .
C24 C27 1.498(6) .
C25 H25 0.9500 .
C25 C26 1.378(6) .
C26 H26 0.9500 .
C27 O5 1.254(6) .
C27 O6 1.249(6) .
C27 Yb1 3.195(5) 2_645
C28 H28 0.9500 .
C28 C29 1.383(7) .
C28 N1 1.328(6) .
C29 H29 0.9500 .
C29 C30 1.367(8) .
C30 H30 0.9500 .
C30 C31 1.402(8) .
C31 C32 1.463(8) .
C31 C38 1.393(8) .
C32 H32 0.9500 .
C32 C33 1.337(8) .
C33 H33 0.9500 .
C33 C34 1.424(9) .
C34 C35 1.393(9) .
C34 C39 1.411(7) .
C35 H35 0.9500 .
C35 C36 1.356(9) .
C36 H36 0.9500 .
C36 C37 1.405(8) .
C37 H37 0.9500 .
C37 N2 1.332(7) .
C38 C39 1.437(8) .
C38 N1 1.364(7) .
C39 N2 1.337(7) .
N1 Yb1 2.522(4) .
N2 Yb1 2.491(4) .
O1 Yb1 2.276(3) 3_776
O2 Yb1 2.236(4) .
O3 Yb1 2.351(3) 3_766
O4 Yb1 2.390(3) 3_766
O5 Yb1 2.284(3) 2_645
O6 Yb1 2.251(4) 4_475
Yb1 C20 2.729(4) 3_766
Yb1 C27 3.195(5) 2_655
Yb1 O1 2.276(3) 3_776
Yb1 O3 2.351(3) 3_766
Yb1 O4 2.390(3) 3_766
Yb1 O5 2.284(3) 2_655
Yb1 O6 2.251(4) 4_676
Yb1 Yb1 4.2309(4) 3_776
C1A H1A 0.9500 .
C1A N1A 1.322(7) .
C1A O1A 1.228(7) .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C2A N1A 1.440(8) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C3A N1A 1.463(9) .
O1B C1B 1.2162 .
C1B H1B 0.9500 .
C1B H1BA 0.9500 .
C1B N1B 1.3622 .
C1B O2B 1.366(11) .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C2B N1B 1.4537 .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C3B N1B 1.4505 .
