#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:12:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178740 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/51/4085117.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_4085117
loop_
_publ_author_name
'Deacon, Glen B.'
'Jaroschik, Florian'
'Junk, Peter C.'
'Kelly, Rory P.'
_publ_section_title
;
 Bulky Group 2 Octaphenylmetallocenes and Direct Access to Calcium and
 Ytterbium Pseudo-Grignard Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2369
_journal_paper_doi               10.1021/om501150b
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C74 H58 Br2 O4 Yb2, 3(C4 H8 O)'
_chemical_formula_sum            'C86 H82 Br2 O7 Yb2'
_chemical_formula_weight         1733.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                93.069(2)
_cell_angle_beta                 90.738(2)
_cell_angle_gamma                115.190(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3758(4)
_cell_length_b                   12.5225(5)
_cell_length_c                   14.3701(5)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.39
_cell_volume                     1848.30(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21750
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.568
_diffrn_reflns_theta_min         3.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.650
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0309 after correction.
The Ratio of minimum to maximum transmission is 0.8851.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9095
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+1.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8228
_reflns_number_total             9095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om501150b_si_001.cif
_cod_data_source_block           tri
_cod_depositor_comments
'Adding full bibliography for 4085114--4085119.cif.'
_cod_database_code               4085117
#BEGIN Tags that were not found in dictionaries:
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O3-C100 \\sim O3-C103 \\sim O4-C104 \\sim O4-C107
 with sigma of 0.02
 C100-C101 \\sim C102-C103 \\sim C104-C105 \\sim C106-C107
 with sigma of 0.01
 C101-C102 \\sim C105-C106
 with sigma of 0.01
 O3-C101 \\sim O3-C102 \\sim O4-C105 \\sim O4-C106
 with sigma of 0.02
 C100-C102 \\sim C101-C103 \\sim C104-C106 \\sim C105-C107
 with sigma of 0.02
3. Others
 Fixed Sof: C104(0.5) H10I(0.5) H10J(0.5) C107(0.5) H10K(0.5) H10L(0.5)
 O4(0.5) C106(0.5) H10M(0.5) H10N(0.5) C105(0.5) H10O(0.5) H10P(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C34(H34A,H34B), C36(H36A,H36B), C35(H35A,H35B), C100(H10A,
 H10B), C102(H10C,H10D), C103(H10E,H10F), C101(H10G,H10H), C104(H10I,H10J),
 C107(H10K,H10L), C106(H10M,H10N), C105(H10O,H10P)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C14(H14), C20(H20), C29(H29), C17(H17), C25(H25), C11(H11),
 C22(H22), C7(H7), C21(H21), C10(H10), C16(H16), C13(H13), C23(H23), C15(H15),
 C8(H8), C27(H27), C26(H26), C9(H9), C28(H28)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 1.00389(2) 0.51878(2) 0.15599(2) 0.01106(3) Uani 1 1 d . . . .
Br1 Br 1.16372(2) 0.62530(2) 0.00150(2) 0.01447(5) Uani 1 1 d . . . .
O2 O 0.92945(17) 0.32699(16) 0.22373(12) 0.0182(4) Uani 1 1 d . . . .
C1 C 0.9426(2) 0.5903(2) 0.32179(16) 0.0132(5) Uani 1 1 d . . . .
H1 H 0.9491 0.5466 0.3720 0.016 Uiso 1 1 calc R . . .
C2 C 0.8303(2) 0.5611(2) 0.26412(16) 0.0117(4) Uani 1 1 d . . . .
C19 C 1.0569(2) 0.8585(2) 0.07917(17) 0.0161(5) Uani 1 1 d . . . .
H19 H 1.0207 0.7893 0.0383 0.019 Uiso 1 1 calc R . . .
C3 C 0.8614(2) 0.6491(2) 0.19771(16) 0.0117(4) Uani 1 1 d . . . .
C24 C 1.1764(2) 0.7542(2) 0.33575(17) 0.0153(5) Uani 1 1 d . . . .
C18 C 1.0543(2) 0.8481(2) 0.17520(17) 0.0130(5) Uani 1 1 d . . . .
C12 C 0.7676(2) 0.6740(2) 0.13998(16) 0.0129(5) Uani 1 1 d . . . .
C14 C 0.6170(3) 0.6380(3) 0.0090(2) 0.0241(6) Uani 1 1 d . . . .
H14 H 0.5761 0.5935 -0.0473 0.029 Uiso 1 1 calc R . . .
C20 C 1.1115(2) 0.9682(2) 0.04262(19) 0.0211(6) Uani 1 1 d . . . .
H20 H 1.1133 0.9735 -0.0231 0.025 Uiso 1 1 calc R . . .
C29 C 1.1994(2) 0.7505(3) 0.43101(18) 0.0203(5) Uani 1 1 d . . . .
H29 H 1.1289 0.7076 0.4688 0.024 Uiso 1 1 calc R . . .
C5 C 1.0435(2) 0.6945(2) 0.29316(16) 0.0122(5) Uani 1 1 d . . . .
C17 C 0.7408(3) 0.7690(2) 0.17005(18) 0.0195(5) Uani 1 1 d . . . .
H17 H 0.7844 0.8160 0.2247 0.023 Uiso 1 1 calc R . . .
C4 C 0.9933(2) 0.7323(2) 0.21666(16) 0.0122(5) Uani 1 1 d . . . .
C25 C 1.2839(2) 0.8177(2) 0.28311(19) 0.0198(5) Uani 1 1 d . . . .
H25 H 1.2718 0.8204 0.2179 0.024 Uiso 1 1 calc R . . .
C11 C 0.6244(2) 0.3834(2) 0.20862(18) 0.0188(5) Uani 1 1 d . . . .
H11 H 0.6508 0.3938 0.1460 0.023 Uiso 1 1 calc R . . .
C22 C 1.1603(2) 1.0619(2) 0.1962(2) 0.0222(6) Uani 1 1 d . . . .
H22 H 1.1948 1.1317 0.2366 0.027 Uiso 1 1 calc R . . .
C6 C 0.7024(2) 0.4634(2) 0.27954(17) 0.0128(5) Uani 1 1 d . . . .
C7 C 0.6594(2) 0.4458(2) 0.37099(18) 0.0187(5) Uani 1 1 d . . . .
H7 H 0.7100 0.4992 0.4208 0.022 Uiso 1 1 calc R . . .
C37 C 0.9531(3) 0.2334(2) 0.1759(2) 0.0251(6) Uani 1 1 d . . . .
H37A H 1.0473 0.2593 0.1676 0.030 Uiso 1 1 calc R . . .
H37B H 0.9076 0.2114 0.1138 0.030 Uiso 1 1 calc R . . .
C21 C 1.1635(2) 1.0706(2) 0.1007(2) 0.0231(6) Uani 1 1 d . . . .
H21 H 1.2009 1.1459 0.0752 0.028 Uiso 1 1 calc R . . .
C10 C 0.5092(3) 0.2891(3) 0.2278(2) 0.0258(6) Uani 1 1 d . . . .
H10 H 0.4577 0.2354 0.1784 0.031 Uiso 1 1 calc R . . .
C16 C 0.6517(3) 0.7962(3) 0.1217(2) 0.0242(6) Uani 1 1 d . . . .
H16 H 0.6339 0.8605 0.1438 0.029 Uiso 1 1 calc R . . .
C13 C 0.7051(3) 0.6101(2) 0.05823(19) 0.0217(5) Uani 1 1 d . . . .
H13 H 0.7228 0.5461 0.0354 0.026 Uiso 1 1 calc R . . .
C23 C 1.1071(2) 0.9522(2) 0.23335(19) 0.0189(5) Uani 1 1 d . . . .
H23 H 1.1065 0.9475 0.2991 0.023 Uiso 1 1 calc R . . .
C15 C 0.5887(2) 0.7293(3) 0.04112(19) 0.0224(6) Uani 1 1 d . . . .
H15 H 0.5264 0.7465 0.0083 0.027 Uiso 1 1 calc R . . .
C8 C 0.5436(3) 0.3510(3) 0.3891(2) 0.0259(6) Uani 1 1 d . . . .
H8 H 0.5158 0.3403 0.4514 0.031 Uiso 1 1 calc R . . .
C34 C 0.8577(3) 0.2815(3) 0.3058(2) 0.0270(6) Uani 1 1 d . . . .
H34A H 0.7883 0.3088 0.3134 0.032 Uiso 1 1 calc R . . .
H34B H 0.9162 0.3086 0.3622 0.032 Uiso 1 1 calc R . . .
C27 C 1.4281(3) 0.8723(3) 0.4181(2) 0.0292(7) Uani 1 1 d . . . .
H27 H 1.5130 0.9129 0.4459 0.035 Uiso 1 1 calc R . . .
C26 C 1.4068(3) 0.8762(3) 0.3238(2) 0.0266(6) Uani 1 1 d . . . .
H26 H 1.4777 0.9198 0.2866 0.032 Uiso 1 1 calc R . . .
C9 C 0.4685(3) 0.2724(3) 0.3186(2) 0.0294(7) Uani 1 1 d . . . .
H9 H 0.3896 0.2074 0.3318 0.035 Uiso 1 1 calc R . . .
C36 C 0.9011(4) 0.1296(3) 0.2369(2) 0.0368(8) Uani 1 1 d . . . .
H36A H 0.8622 0.0537 0.1986 0.044 Uiso 1 1 calc R . . .
H36B H 0.9706 0.1294 0.2788 0.044 Uiso 1 1 calc R . . .
C35 C 0.8003(4) 0.1495(3) 0.2910(2) 0.0385(8) Uani 1 1 d . . . .
H35A H 0.7870 0.1117 0.3511 0.046 Uiso 1 1 calc R . . .
H35B H 0.7163 0.1186 0.2550 0.046 Uiso 1 1 calc R . . .
C28 C 1.3242(3) 0.8087(3) 0.4712(2) 0.0281(6) Uani 1 1 d . . . .
H28 H 1.3381 0.8045 0.5360 0.034 Uiso 1 1 calc R . . .
C100 C 0.8500(4) 0.7756(3) 0.5149(2) 0.0484(10) Uani 1 1 d . . . .
H10A H 0.8037 0.7010 0.5459 0.058 Uiso 1 1 calc R . . .
H10B H 0.9402 0.7863 0.5048 0.058 Uiso 1 1 calc R . . .
O3 O 0.8507(3) 0.8712(2) 0.57064(15) 0.0421(6) Uani 1 1 d . . . .
C102 C 0.7950(4) 0.8925(3) 0.4170(2) 0.0392(8) Uani 1 1 d . . . .
H10C H 0.7192 0.8926 0.3825 0.047 Uiso 1 1 calc R . . .
H10D H 0.8753 0.9420 0.3857 0.047 Uiso 1 1 calc R . . .
C103 C 0.8002(4) 0.9354(3) 0.5171(2) 0.0421(9) Uani 1 1 d . . . .
H10E H 0.8571 1.0212 0.5254 0.051 Uiso 1 1 calc R . . .
H10F H 0.7122 0.9214 0.5370 0.051 Uiso 1 1 calc R . . .
C101 C 0.7826(5) 0.7704(4) 0.4234(2) 0.0576(12) Uani 1 1 d . . . .
H10G H 0.8253 0.7481 0.3712 0.069 Uiso 1 1 calc R . . .
H10H H 0.6901 0.7128 0.4228 0.069 Uiso 1 1 calc R . . .
C30 C 1.3341(3) 0.5725(3) 0.1855(2) 0.0280(7) Uani 1 1 d . . . .
C32 C 1.3495(3) 0.5412(3) 0.3465(2) 0.0305(7) Uani 1 1 d . . . .
C31 C 1.4194(3) 0.5483(3) 0.2556(2) 0.0359(8) Uani 1 1 d . . . .
C33 C 1.2072(3) 0.4775(3) 0.31363(19) 0.0268(6) Uani 1 1 d . . . .
O1 O 1.20162(16) 0.51776(17) 0.22107(12) 0.0197(4) Uani 1 1 d . . . .
C104 C 0.4114(10) 0.9400(14) 0.0647(7) 0.032(2) Uani 0.5 1 d . P A -1
H10I H 0.3589 0.9791 0.0917 0.038 Uiso 0.5 1 calc R P A -1
H10J H 0.3694 0.8553 0.0777 0.038 Uiso 0.5 1 calc R P A -1
C107 C 0.6100(10) 1.0834(9) 0.0468(7) 0.030(2) Uani 0.5 1 d . P A -1
H10K H 0.7035 1.1015 0.0525 0.036 Uiso 0.5 1 calc R P A -1
H10L H 0.5993 1.1562 0.0644 0.036 Uiso 0.5 1 calc R P A -1
O4 O 0.5380(5) 0.9931(4) 0.1042(3) 0.0414(12) Uani 0.5 1 d . P A -1
C106 C 0.5580(10) 1.0386(15) -0.0517(7) 0.039(3) Uani 0.5 1 d . P A -1
H10M H 0.5621 1.1040 -0.0893 0.047 Uiso 0.5 1 calc R P A -1
H10N H 0.6073 0.9988 -0.0824 0.047 Uiso 0.5 1 calc R P A -1
C105 C 0.4198(10) 0.9527(10) -0.0388(7) 0.036(3) Uani 0.5 1 d . P A -1
H10O H 0.3997 0.8757 -0.0728 0.043 Uiso 0.5 1 calc R P A -1
H10P H 0.3587 0.9839 -0.0614 0.043 Uiso 0.5 1 calc R P A -1
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'
Br Br -0.2901 2.4595 '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_3
Br1 Yb1 Br1 79.261(8) 2_765
O2 Yb1 Br1 134.62(4) .
O2 Yb1 Br1 82.37(4) 2_765
O2 Yb1 C1 84.25(7) .
O2 Yb1 C2 87.44(6) .
O2 Yb1 C3 116.15(6) .
O2 Yb1 C5 110.32(6) .
O2 Yb1 C4 132.40(6) .
C1 Yb1 Br1 137.84(5) .
C1 Yb1 Br1 130.31(5) 2_765
C1 Yb1 C2 30.11(7) .
C1 Yb1 C3 49.20(7) .
C1 Yb1 C5 29.87(7) .
C1 Yb1 C4 48.77(7) .
C2 Yb1 Br1 136.76(5) .
C2 Yb1 Br1 101.54(5) 2_765
C2 Yb1 C3 29.90(7) .
C2 Yb1 C5 49.56(7) .
C2 Yb1 C4 48.97(7) .
C3 Yb1 Br1 106.91(5) .
C3 Yb1 Br1 96.38(5) 2_765
C3 Yb1 C4 29.46(6) .
C5 Yb1 Br1 145.53(5) 2_765
C5 Yb1 Br1 108.21(5) .
C5 Yb1 C3 49.15(7) .
C5 Yb1 C4 29.56(7) .
C4 Yb1 Br1 119.56(5) 2_765
C4 Yb1 Br1 92.51(4) .
O1 Yb1 Br1 129.21(5) 2_765
O1 Yb1 Br1 84.26(4) .
O1 Yb1 O2 76.03(6) .
O1 Yb1 C1 92.76(7) .
O1 Yb1 C2 122.40(7) .
O1 Yb1 C3 134.42(7) .
O1 Yb1 C5 85.27(7) .
O1 Yb1 C4 108.79(7) .
Yb1 Br1 Yb1 100.738(8) 2_765
C37 O2 Yb1 119.28(14) .
C34 O2 Yb1 132.24(15) .
C34 O2 C37 108.44(19) .
Yb1 C1 H1 113.6 .
C2 C1 Yb1 76.15(13) .
C2 C1 H1 125.3 .
C5 C1 Yb1 77.14(13) .
C5 C1 H1 125.3 .
C5 C1 C2 109.4(2) .
C1 C2 Yb1 73.75(13) .
C1 C2 C3 107.5(2) .
C1 C2 C6 124.1(2) .
C3 C2 Yb1 77.47(12) .
C3 C2 C6 128.1(2) .
C6 C2 Yb1 119.66(15) .
C18 C19 H19 119.6 .
C20 C19 H19 119.6 .
C20 C19 C18 120.9(2) .
C2 C3 Yb1 72.64(13) .
C2 C3 C12 126.6(2) .
C2 C3 C4 107.5(2) .
C12 C3 Yb1 131.38(16) .
C4 C3 Yb1 76.15(13) .
C4 C3 C12 123.3(2) .
C29 C24 C5 121.0(2) .
C29 C24 C25 117.2(2) .
C25 C24 C5 121.8(2) .
C19 C18 C4 122.2(2) .
C19 C18 C23 118.0(2) .
C23 C18 C4 119.8(2) .
C17 C12 C3 117.7(2) .
C13 C12 C3 124.8(2) .
C13 C12 C17 117.5(2) .
C13 C14 H14 119.8 .
C15 C14 H14 119.8 .
C15 C14 C13 120.5(3) .
C19 C20 H20 119.6 .
C19 C20 C21 120.7(2) .
C21 C20 H20 119.6 .
C24 C29 H29 119.6 .
C28 C29 C24 120.9(2) .
C28 C29 H29 119.6 .
C1 C5 Yb1 72.99(14) .
C1 C5 C24 126.1(2) .
C1 C5 C4 107.4(2) .
C24 C5 Yb1 115.92(15) .
C4 C5 Yb1 77.67(14) .
C4 C5 C24 126.5(2) .
C12 C17 H17 119.3 .
C16 C17 C12 121.4(3) .
C16 C17 H17 119.3 .
C3 C4 Yb1 74.39(13) .
C3 C4 C18 123.9(2) .
C18 C4 Yb1 128.03(15) .
C5 C4 Yb1 72.77(14) .
C5 C4 C3 108.2(2) .
C5 C4 C18 126.9(2) .
C24 C25 H25 119.3 .
C26 C25 C24 121.4(3) .
C26 C25 H25 119.3 .
C6 C11 H11 119.4 .
C10 C11 H11 119.4 .
C10 C11 C6 121.1(2) .
C21 C22 H22 119.8 .
C21 C22 C23 120.5(3) .
C23 C22 H22 119.8 .
C11 C6 C2 123.5(2) .
C11 C6 C7 117.7(2) .
C7 C6 C2 118.7(2) .
C6 C7 H7 119.8 .
C8 C7 C6 120.5(3) .
C8 C7 H7 119.8 .
O2 C37 H37A 110.5 .
O2 C37 H37B 110.5 .
O2 C37 C36 106.3(2) .
H37A C37 H37B 108.7 .
C36 C37 H37A 110.5 .
C36 C37 H37B 110.5 .
C20 C21 H21 120.4 .
C22 C21 C20 119.1(2) .
C22 C21 H21 120.4 .
C11 C10 H10 119.8 .
C11 C10 C9 120.4(3) .
C9 C10 H10 119.8 .
C17 C16 H16 120.1 .
C15 C16 C17 119.8(3) .
C15 C16 H16 120.1 .
C12 C13 C14 121.3(3) .
C12 C13 H13 119.4 .
C14 C13 H13 119.4 .
C18 C23 H23 119.6 .
C22 C23 C18 120.8(2) .
C22 C23 H23 119.6 .
C14 C15 C16 119.5(2) .
C14 C15 H15 120.3 .
C16 C15 H15 120.3 .
C7 C8 H8 119.5 .
C9 C8 C7 121.1(2) .
C9 C8 H8 119.5 .
O2 C34 H34A 110.5 .
O2 C34 H34B 110.5 .
O2 C34 C35 106.0(2) .
H34A C34 H34B 108.7 .
C35 C34 H34A 110.5 .
C35 C34 H34B 110.5 .
C26 C27 H27 120.5 .
C28 C27 H27 120.5 .
C28 C27 C26 119.0(3) .
C25 C26 C27 120.7(3) .
C25 C26 H26 119.6 .
C27 C26 H26 119.6 .
C10 C9 H9 120.5 .
C8 C9 C10 119.1(2) .
C8 C9 H9 120.5 .
C37 C36 H36A 111.1 .
C37 C36 H36B 111.1 .
H36A C36 H36B 109.0 .
C35 C36 C37 103.5(2) .
C35 C36 H36A 111.1 .
C35 C36 H36B 111.1 .
C34 C35 H35A 111.2 .
C34 C35 H35B 111.2 .
C36 C35 C34 102.7(2) .
C36 C35 H35A 111.2 .
C36 C35 H35B 111.2 .
H35A C35 H35B 109.1 .
C29 C28 H28 119.7 .
C27 C28 C29 120.7(3) .
C27 C28 H28 119.7 .
H10A C100 H10B 108.4 .
O3 C100 H10A 110.1 .
O3 C100 H10B 110.1 .
O3 C100 C101 108.0(3) .
C101 C100 H10A 110.1 .
C101 C100 H10B 110.1 .
C100 O3 C103 109.1(2) .
H10C C102 H10D 109.1 .
C103 C102 H10C 111.1 .
C103 C102 H10D 111.1 .
C101 C102 H10C 111.1 .
C101 C102 H10D 111.1 .
C101 C102 C103 103.2(3) .
O3 C103 C102 107.1(3) .
O3 C103 H10E 110.3 .
O3 C103 H10F 110.3 .
C102 C103 H10E 110.3 .
C102 C103 H10F 110.3 .
H10E C103 H10F 108.5 .
C100 C101 H10G 111.0 .
C100 C101 H10H 111.0 .
C102 C101 C100 103.7(3) .
C102 C101 H10G 111.0 .
C102 C101 H10H 111.0 .
H10G C101 H10H 109.0 .
O1 C30 C31 105.3(2) .
C33 C32 C31 102.1(2) .
C30 C31 C32 103.1(2) .
O1 C33 C32 105.2(2) .
C30 O1 Yb1 128.15(15) .
C33 O1 Yb1 121.75(14) .
C33 O1 C30 109.34(19) .
H10I C104 H10J 108.4 .
O4 C104 H10I 110.1 .
O4 C104 H10J 110.1 .
O4 C104 C105 107.9(6) .
C105 C104 H10I 110.1 .
C105 C104 H10J 110.1 .
H10K C107 H10L 108.6 .
O4 C107 H10K 110.4 .
O4 C107 H10L 110.4 .
O4 C107 C106 106.5(7) .
C106 C107 H10K 110.4 .
C106 C107 H10L 110.4 .
C107 O4 C104 106.1(8) .
C107 C106 H10M 111.1 .
C107 C106 H10N 111.1 .
H10M C106 H10N 109.1 .
C105 C106 C107 103.3(6) .
C105 C106 H10M 111.1 .
C105 C106 H10N 111.1 .
C104 C105 H10O 110.9 .
C104 C105 H10P 110.9 .
C106 C105 C104 104.5(6) .
C106 C105 H10O 110.9 .
C106 C105 H10P 110.9 .
H10O C105 H10P 108.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Br1 2.8932(2) .
Yb1 Br1 2.9216(3) 2_765
Yb1 O2 2.4440(17) .
Yb1 C1 2.704(2) .
Yb1 C2 2.735(2) .
Yb1 C3 2.797(2) .
Yb1 C5 2.757(2) .
Yb1 C4 2.820(2) .
Yb1 O1 2.4302(17) .
Br1 Yb1 2.9216(3) 2_765
O2 C37 1.451(3) .
O2 C34 1.443(3) .
C1 H1 0.9500 .
C1 C2 1.413(3) .
C1 C5 1.408(3) .
C2 C3 1.428(3) .
C2 C6 1.478(3) .
C19 H19 0.9500 .
C19 C18 1.393(3) .
C19 C20 1.381(4) .
C3 C12 1.486(3) .
C3 C4 1.428(3) .
C24 C29 1.397(4) .
C24 C5 1.478(3) .
C24 C25 1.401(3) .
C18 C4 1.479(3) .
C18 C23 1.401(4) .
C12 C17 1.398(3) .
C12 C13 1.385(4) .
C14 H14 0.9500 .
C14 C13 1.390(4) .
C14 C15 1.374(4) .
C20 H20 0.9500 .
C20 C21 1.384(4) .
C29 H29 0.9500 .
C29 C28 1.391(4) .
C5 C4 1.424(3) .
C17 H17 0.9500 .
C17 C16 1.388(4) .
C25 H25 0.9500 .
C25 C26 1.376(4) .
C11 H11 0.9500 .
C11 C6 1.393(4) .
C11 C10 1.384(3) .
C22 H22 0.9500 .
C22 C21 1.382(4) .
C22 C23 1.384(4) .
C6 C7 1.404(3) .
C7 H7 0.9500 .
C7 C8 1.387(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C36 1.512(4) .
C21 H21 0.9500 .
C10 H10 0.9500 .
C10 C9 1.388(4) .
C16 H16 0.9500 .
C16 C15 1.385(4) .
C13 H13 0.9500 .
C23 H23 0.9500 .
C15 H15 0.9500 .
C8 H8 0.9500 .
C8 C9 1.371(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.499(4) .
C27 H27 0.9500 .
C27 C26 1.381(4) .
C27 C28 1.379(4) .
C26 H26 0.9500 .
C9 H9 0.9500 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C35 1.492(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C28 H28 0.9500 .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C100 O3 1.402(4) .
C100 C101 1.498(4) .
O3 C103 1.420(4) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C102 C103 1.500(4) .
C102 C101 1.482(5) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C101 H10G 0.9900 .
C101 H10H 0.9900 .
C30 C31 1.519(4) .
C30 O1 1.477(3) .
C32 C31 1.525(4) .
C32 C33 1.523(4) .
C33 O1 1.457(3) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C104 O4 1.400(10) .
C104 C105 1.505(7) .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C107 O4 1.399(9) .
C107 C106 1.509(7) .
C106 H10M 0.9900 .
C106 H10N 0.9900 .
C106 C105 1.501(9) .
C105 H10O 0.9900 .
C105 H10P 0.9900 .
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
Yb1 O2 C37 C36 177.7(2)
Yb1 O2 C34 C35 159.4(2)
Yb1 C1 C2 C3 -70.79(16)
Yb1 C1 C2 C6 115.2(2)
Yb1 C1 C5 C24 -110.0(2)
Yb1 C1 C5 C4 70.72(17)
Yb1 C2 C3 C12 129.1(2)
Yb1 C2 C3 C4 -68.81(16)
Yb1 C2 C6 C11 -45.3(3)
Yb1 C2 C6 C7 131.2(2)
Yb1 C3 C12 C17 -161.49(17)
Yb1 C3 C12 C13 18.3(3)
Yb1 C3 C4 C18 125.7(2)
Yb1 C3 C4 C5 -65.45(16)
Yb1 C5 C4 C3 66.52(16)
Yb1 C5 C4 C18 -125.0(2)
O2 C37 C36 C35 25.0(4)
O2 C34 C35 C36 33.5(3)
C1 C2 C3 Yb1 68.23(16)
C1 C2 C3 C12 -162.7(2)
C1 C2 C3 C4 -0.6(3)
C1 C2 C6 C11 -135.1(3)
C1 C2 C6 C7 41.4(3)
C1 C5 C4 Yb1 -67.51(17)
C1 C5 C4 C3 -1.0(3)
C1 C5 C4 C18 167.5(2)
C2 C1 C5 Yb1 -70.09(17)
C2 C1 C5 C24 179.9(2)
C2 C1 C5 C4 0.6(3)
C2 C3 C12 C17 99.4(3)
C2 C3 C12 C13 -80.9(3)
C2 C3 C4 Yb1 66.42(16)
C2 C3 C4 C18 -167.9(2)
C2 C3 C4 C5 1.0(3)
C2 C6 C7 C8 -176.2(2)
C19 C18 C4 Yb1 40.6(3)
C19 C18 C4 C3 -56.0(3)
C19 C18 C4 C5 137.3(3)
C19 C18 C23 C22 -0.1(4)
C19 C20 C21 C22 0.0(4)
C3 C2 C6 C11 52.1(4)
C3 C2 C6 C7 -131.4(3)
C3 C12 C17 C16 -178.1(2)
C3 C12 C13 C14 179.0(2)
C24 C29 C28 C27 0.5(4)
C24 C5 C4 Yb1 113.2(2)
C24 C5 C4 C3 179.8(2)
C24 C5 C4 C18 -11.8(4)
C24 C25 C26 C27 1.1(4)
C18 C19 C20 C21 -0.8(4)
C12 C3 C4 Yb1 -130.7(2)
C12 C3 C4 C18 -5.1(4)
C12 C3 C4 C5 163.8(2)
C12 C17 C16 C15 -0.9(4)
C20 C19 C18 C4 178.2(2)
C20 C19 C18 C23 0.8(4)
C29 C24 C5 Yb1 -119.0(2)
C29 C24 C5 C1 -31.7(4)
C29 C24 C5 C4 147.4(3)
C29 C24 C25 C26 -1.5(4)
C5 C1 C2 Yb1 70.75(17)
C5 C1 C2 C3 0.0(3)
C5 C1 C2 C6 -174.1(2)
C5 C24 C29 C28 -178.7(3)
C5 C24 C25 C26 177.9(3)
C17 C12 C13 C14 -1.3(4)
C17 C16 C15 C14 -1.2(4)
C4 C3 C12 C17 -60.1(3)
C4 C3 C12 C13 119.6(3)
C4 C18 C23 C22 -177.5(2)
C25 C24 C29 C28 0.6(4)
C25 C24 C5 Yb1 61.7(3)
C25 C24 C5 C1 149.0(3)
C25 C24 C5 C4 -31.9(4)
C11 C6 C7 C8 0.5(4)
C11 C10 C9 C8 0.3(5)
C6 C2 C3 Yb1 -118.0(2)
C6 C2 C3 C12 11.1(4)
C6 C2 C3 C4 173.2(2)
C6 C11 C10 C9 0.2(5)
C6 C7 C8 C9 0.0(4)
C7 C8 C9 C10 -0.4(5)
C37 O2 C34 C35 -18.3(3)
C37 C36 C35 C34 -35.3(4)
C21 C22 C23 C18 -0.7(4)
C10 C11 C6 C2 175.9(3)
C10 C11 C6 C7 -0.6(4)
C13 C12 C17 C16 2.1(4)
C13 C14 C15 C16 2.0(4)
C23 C18 C4 Yb1 -142.09(19)
C23 C18 C4 C3 121.4(3)
C23 C18 C4 C5 -45.4(3)
C23 C22 C21 C20 0.7(4)
C15 C14 C13 C12 -0.7(4)
C34 O2 C37 C36 -4.3(3)
C26 C27 C28 C29 -0.9(5)
C28 C27 C26 C25 0.1(5)
C100 O3 C103 C102 -12.8(4)
O3 C100 C101 C102 22.6(5)
C103 C102 C101 C100 -29.0(4)
C101 C100 O3 C103 -6.2(5)
C101 C102 C103 O3 26.4(4)
C32 C33 O1 Yb1 -154.13(18)
C32 C33 O1 C30 16.6(3)
C31 C30 O1 Yb1 177.72(19)
C31 C30 O1 C33 7.7(3)
C31 C32 C33 O1 -34.0(3)
C33 C32 C31 C30 38.2(3)
O1 C30 C31 C32 -28.8(3)
C107 C106 C105 C104 -9(2)
O4 C104 C105 C106 -11(2)
O4 C107 C106 C105 27.5(18)
C106 C107 O4 C104 -35.6(10)
C105 C104 O4 C107 29.4(14)
