#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230463.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_7230463
loop_
_publ_author_name
'Du, Xue-Dong'
'Zheng, Weiwei'
'Yi, Xiao-Hong'
'Zhao, Jiong-Peng'
'Wang, Peng'
'Wang, Chong-Chen'
_publ_section_title
;
 General strategy for lanthanide coordination polymers constructed from
 1,1′-ferrocenedicarboxylic acid under hydrothermal conditions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2608
_journal_paper_doi               10.1039/C8CE00233A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.5(C80 H80 Fe6 O32 Yb4), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 O17 Yb2'
_chemical_formula_weight         1308.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-03-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.250(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2469(11)
_cell_length_b                   10.2870(9)
_cell_length_c                   20.5641(18)
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.919
_cell_volume                     2012.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12495
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.300
_exptl_absorpt_coefficient_mu    5.736
_exptl_absorpt_correction_T_max  0.6568
_exptl_absorpt_correction_T_min  0.1616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0453
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3640
_reflns_number_total             4947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           170316h
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230463
_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   0.657
_shelx_estimated_absorpt_t_min   0.162
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20A-C19 = C19-C20
 1.55 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 C19-H7
 1.943142 with sigma of 0.02
 Yb1-H7
 2.857807 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Yb1 Yb 0.05838(3) 0.53150(3) 0.62310(2) 0.02590(11) Uani 1 1 d D . . . .
Fe1 Fe 0.40682(10) 0.77473(10) 0.90085(6) 0.0293(2) Uani 1 1 d . . . . .
Fe2 Fe 0.0000 1.0000 0.5000 0.0271(3) Uani 1 2 d S T P . .
O1 O 0.1733(5) 0.6045(5) 0.9635(3) 0.0336(11) Uani 1 1 d . . . . .
O2 O 0.1400(5) 0.5122(5) 0.8583(3) 0.0334(11) Uani 1 1 d . . . . .
O3 O 0.2689(5) 0.6567(6) 0.7061(3) 0.0427(13) Uani 1 1 d . . . . .
O4 O 0.0695(5) 0.7121(5) 0.6949(3) 0.0390(12) Uani 1 1 d . . . . .
O5 O 0.0735(6) 0.6474(5) 0.5369(3) 0.0396(12) Uani 1 1 d . . . . .
O6 O 0.0307(5) 0.6715(5) 0.4194(3) 0.0367(11) Uani 1 1 d . . . . .
O7 O 0.1599(6) 0.4250(6) 0.7404(3) 0.0419(13) Uani 1 1 d D U . . .
H7 H 0.161(9) 0.461(3) 0.7783(18) 0.063 Uiso 1 1 d DR . . . .
O8 O 0.2396(5) 0.4202(5) 0.6175(3) 0.0382(12) Uani 1 1 d . . . . .
H8A H 0.3274 0.4503 0.6530 0.057 Uiso 1 1 d GR . . . .
H8B H 0.2301 0.4287 0.5708 0.057 Uiso 1 1 d GR . . . .
C1 C 0.2193(7) 0.5753(7) 0.9198(4) 0.0287(14) Uani 1 1 d . . . . .
C2 C 0.3610(7) 0.6140(7) 0.9421(4) 0.0295(14) Uani 1 1 d . . . . .
C3 C 0.4549(8) 0.6982(8) 1.0042(4) 0.0358(16) Uani 1 1 d . . . . .
H3 H 0.4372 0.7362 1.0393 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5788(8) 0.7138(8) 1.0032(5) 0.0410(18) Uani 1 1 d . . . . .
H4 H 0.6565 0.7637 1.0373 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5634(7) 0.6389(8) 0.9406(5) 0.0370(17) Uani 1 1 d . . . . .
H5 H 0.6299 0.6321 0.9270 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4317(7) 0.5776(7) 0.9029(4) 0.0336(15) Uani 1 1 d . . . . .
H6 H 0.3960 0.5232 0.8603 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2011(8) 0.7258(7) 0.7270(4) 0.0346(15) Uani 1 1 d . . . . .
C8 C 0.2770(7) 0.8261(7) 0.7891(4) 0.0307(14) Uani 1 1 d . . . . .
C9 C 0.2247(7) 0.8791(7) 0.8337(4) 0.0332(15) Uani 1 1 d . . . . .
H9 H 0.1376 0.8629 0.8272 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3332(9) 0.9615(7) 0.8901(5) 0.0384(17) Uani 1 1 d . . . . .
H10 H 0.3283 1.0094 0.9270 0.046 Uiso 1 1 calc R . . . .
C11 C 0.4491(8) 0.9588(7) 0.8810(4) 0.0393(18) Uani 1 1 d . . . . .
H11 H 0.5329 1.0042 0.9107 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4154(8) 0.8744(7) 0.8184(4) 0.0355(16) Uani 1 1 d . . . . .
H12 H 0.4730 0.8546 0.8000 0.043 Uiso 1 1 calc R . . . .
C13 C 0.0724(6) 0.7149(6) 0.4854(4) 0.0277(14) Uani 1 1 d . . . . .
C14 C 0.1201(7) 0.8523(7) 0.5021(4) 0.0301(15) Uani 1 1 d . . . . .
C15 C 0.1885(7) 0.9144(8) 0.5748(4) 0.0372(16) Uani 1 1 d . . . . .
H15 H 0.2153 0.8749 0.6214 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2089(8) 1.0459(8) 0.5647(6) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.2499 1.1084 0.6032 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1561(8) 1.0670(8) 0.4854(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.1566 1.1453 0.4629 0.053 Uiso 1 1 calc R . . . .
C18 C 0.1023(8) 0.9459(7) 0.4467(5) 0.0359(17) Uani 1 1 d . . . . .
H18 H 0.0626 0.9309 0.3945 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1878(15) 0.2836(13) 0.7584(7) 0.098(4) Uani 1 1 d D U . . .
H19C H 0.2823 0.2753 0.8032 0.117 Uiso 0.399(18) 1 calc R . . A -1
H19D H 0.1876 0.2427 0.7159 0.117 Uiso 0.399(18) 1 calc R . . A -1
H19A H 0.1100 0.2349 0.7174 0.117 Uiso 0.601(18) 1 calc R . . A -2
H19B H 0.1894 0.2663 0.8053 0.117 Uiso 0.601(18) 1 calc R . . A -2
C20 C 0.092(3) 0.206(3) 0.7736(19) 0.112(8) Uani 0.399(18) 1 d D U . A -1
H20A H 0.0782 0.2510 0.8099 0.168 Uiso 0.399(18) 1 calc GR . . A -1
H20B H 0.1335 0.1223 0.7942 0.168 Uiso 0.399(18) 1 calc GR . . A -1
H20C H 0.0029 0.1939 0.7265 0.168 Uiso 0.399(18) 1 calc GR . . A -1
C20A C 0.322(2) 0.233(2) 0.7685(13) 0.102(6) Uani 0.601(18) 1 d D U . A -2
H20D H 0.3591 0.2955 0.7491 0.153 Uiso 0.601(18) 1 calc GR . . A -2
H20E H 0.3040 0.1527 0.7408 0.153 Uiso 0.601(18) 1 calc GR . . A -2
H20F H 0.3898 0.2179 0.8222 0.153 Uiso 0.601(18) 1 calc GR . . A -2
O9 O 0.5000 0.5136(10) 0.7500 0.057(2) Uani 1 2 d S T P . .
H9A H 0.4545 0.5798 0.7498 0.085 Uiso 1 1 d G . . . .
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'
Fe Fe 0.3463 0.8444 '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 O2 54.26(16) 2_556 2_556
O1 Yb1 O3 129.28(19) 2_556 .
O1 Yb1 O8 137.87(17) 2_556 .
O1 Yb1 C1 27.33(18) 2_556 2_556
O1 Yb1 C7 108.0(2) 2_556 .
O1 Yb1 C13 79.21(17) 2_556 3_566
O2 Yb1 C1 27.05(18) 2_556 2_556
O2 Yb1 C7 98.1(2) 2_556 .
O2 Yb1 C13 85.78(17) 2_556 3_566
O3 Yb1 O2 124.00(18) . 2_556
O3 Yb1 C1 130.16(18) . 2_556
O3 Yb1 C7 27.75(19) . .
O3 Yb1 C13 146.37(17) . 3_566
O4 Yb1 O1 83.63(18) . 2_556
O4 Yb1 O2 73.35(18) . 2_556
O4 Yb1 O3 55.16(17) . .
O4 Yb1 O8 130.65(18) . .
O4 Yb1 C1 75.22(18) . 2_556
O4 Yb1 C7 27.5(2) . .
O4 Yb1 C13 158.27(16) . 3_566
O5 Yb1 O1 75.59(18) . 2_556
O5 Yb1 O2 129.02(18) . 2_556
O5 Yb1 O3 79.3(2) . .
O5 Yb1 O4 94.41(19) . .
O5 Yb1 O6 113.08(19) . 3_566
O5 Yb1 O7 151.7(2) . .
O5 Yb1 O8 77.75(19) . .
O5 Yb1 C1 102.2(2) . 2_556
O5 Yb1 C7 88.2(2) . .
O5 Yb1 C13 94.12(19) . 3_566
O6 Yb1 O1 85.39(18) 3_566 2_556
O6 Yb1 O2 74.71(18) 3_566 2_556
O6 Yb1 O3 145.28(19) 3_566 .
O6 Yb1 O4 146.69(18) 3_566 .
O6 Yb1 O7 80.7(2) 3_566 .
O6 Yb1 O8 75.81(19) 3_566 .
O6 Yb1 C1 80.67(19) 3_566 2_556
O6 Yb1 C7 157.5(2) 3_566 .
O6 Yb1 C13 18.97(17) 3_566 3_566
O7 Yb1 O1 131.82(18) . 2_556
O7 Yb1 O2 77.56(18) . 2_556
O7 Yb1 O3 76.4(2) . .
O7 Yb1 O4 83.53(19) . .
O7 Yb1 O8 82.25(18) . .
O7 Yb1 C1 104.6(2) . 2_556
O7 Yb1 C7 77.0(2) . .
O7 Yb1 C13 98.07(19) . 3_566
O8 Yb1 O2 146.47(17) . 2_556
O8 Yb1 O3 75.57(18) . .
O8 Yb1 C1 154.12(19) . 2_556
O8 Yb1 C7 103.1(2) . .
O8 Yb1 C13 70.80(17) . 3_566
C1 Yb1 C13 83.46(17) 2_556 3_566
C7 Yb1 C1 102.7(2) . 2_556
C7 Yb1 C13 172.81(19) . 3_566
C2 Fe1 C3 41.0(3) . .
C2 Fe1 C4 68.7(3) . .
C2 Fe1 C5 68.6(3) . .
C2 Fe1 C9 108.6(3) . .
C2 Fe1 C10 128.6(3) . .
C2 Fe1 C11 165.4(3) . .
C3 Fe1 C4 40.3(3) . .
C3 Fe1 C9 120.9(3) . .
C3 Fe1 C10 109.8(3) . .
C4 Fe1 C9 154.5(3) . .
C4 Fe1 C10 120.0(3) . .
C5 Fe1 C3 68.3(3) . .
C5 Fe1 C4 40.8(3) . .
C5 Fe1 C9 163.8(3) . .
C5 Fe1 C10 153.1(3) . .
C5 Fe1 C11 118.0(3) . .
C6 Fe1 C2 41.5(3) . .
C6 Fe1 C3 68.9(3) . .
C6 Fe1 C4 68.4(3) . .
C6 Fe1 C5 40.1(3) . .
C6 Fe1 C9 127.4(3) . .
C6 Fe1 C10 166.3(3) . .
C6 Fe1 C11 151.4(3) . .
C8 Fe1 C2 119.5(3) . .
C8 Fe1 C3 155.1(3) . .
C8 Fe1 C4 162.9(3) . .
C8 Fe1 C5 125.2(3) . .
C8 Fe1 C6 106.8(3) . .
C8 Fe1 C9 41.1(3) . .
C8 Fe1 C10 68.3(3) . .
C8 Fe1 C11 68.7(3) . .
C10 Fe1 C9 40.7(3) . .
C11 Fe1 C3 127.0(3) . .
C11 Fe1 C4 107.2(3) . .
C11 Fe1 C9 68.8(3) . .
C11 Fe1 C10 40.3(3) . .
C12 Fe1 C2 152.9(3) . .
C12 Fe1 C3 163.2(3) . .
C12 Fe1 C4 124.9(3) . .
C12 Fe1 C5 105.3(3) . .
C12 Fe1 C6 116.9(3) . .
C12 Fe1 C8 41.1(3) . .
C12 Fe1 C9 69.5(3) . .
C12 Fe1 C10 68.5(3) . .
C12 Fe1 C11 41.0(3) . .
C14 Fe2 C14 180.0(4) . 3_576
C14 Fe2 C15 139.1(3) 3_576 .
C14 Fe2 C15 40.9(3) 3_576 3_576
C14 Fe2 C15 40.9(3) . .
C14 Fe2 C15 139.1(3) . 3_576
C14 Fe2 C16 111.3(3) . 3_576
C14 Fe2 C16 111.3(3) 3_576 .
C14 Fe2 C16 68.7(3) . .
C14 Fe2 C16 68.7(3) 3_576 3_576
C14 Fe2 C17 111.1(3) 3_576 .
C14 Fe2 C17 68.9(3) 3_576 3_576
C14 Fe2 C17 68.9(3) . .
C14 Fe2 C17 111.1(3) . 3_576
C14 Fe2 C18 41.0(3) 3_576 3_576
C14 Fe2 C18 139.0(3) . 3_576
C14 Fe2 C18 139.0(3) 3_576 .
C14 Fe2 C18 41.0(3) . .
C15 Fe2 C15 180.0 3_576 .
C15 Fe2 C16 40.3(3) . .
C15 Fe2 C16 139.7(3) 3_576 .
C15 Fe2 C16 40.3(3) 3_576 3_576
C15 Fe2 C16 139.7(3) . 3_576
C15 Fe2 C17 111.8(3) 3_576 .
C15 Fe2 C17 68.2(3) 3_576 3_576
C15 Fe2 C17 111.8(3) . 3_576
C15 Fe2 C17 68.2(3) . .
C15 Fe2 C18 68.4(3) 3_576 3_576
C15 Fe2 C18 111.6(3) . 3_576
C15 Fe2 C18 111.6(3) 3_576 .
C15 Fe2 C18 68.4(3) . .
C16 Fe2 C16 180.0 3_576 .
C16 Fe2 C17 40.7(4) 3_576 3_576
C16 Fe2 C17 40.7(4) . .
C16 Fe2 C17 139.3(4) . 3_576
C16 Fe2 C17 139.3(4) 3_576 .
C16 Fe2 C18 111.6(3) . 3_576
C16 Fe2 C18 68.4(3) 3_576 3_576
C16 Fe2 C18 68.4(3) . .
C16 Fe2 C18 111.6(3) 3_576 .
C17 Fe2 C17 180.0 . 3_576
C18 Fe2 C17 139.2(3) . 3_576
C18 Fe2 C17 139.2(3) 3_576 .
C18 Fe2 C17 40.8(3) . .
C18 Fe2 C17 40.8(3) 3_576 3_576
C18 Fe2 C18 180.0 . 3_576
C1 O1 Yb1 95.3(4) . 2_556
C1 O2 Yb1 91.0(4) . 2_556
C7 O3 Yb1 89.9(5) . .
C7 O4 Yb1 94.1(4) . .
C13 O5 Yb1 175.7(5) . .
C13 O6 Yb1 125.0(4) . 3_566
Yb1 O7 H7 120.2(17) . .
C19 O7 Yb1 129.8(6) . .
C19 O7 H7 107.2(18) . .
Yb1 O8 H8A 112.6 . .
Yb1 O8 H8B 112.4 . .
H8A O8 H8B 106.2 . .
O1 C1 Yb1 57.4(3) . 2_556
O1 C1 C2 119.7(6) . .
O2 C1 Yb1 62.0(3) . 2_556
O2 C1 O1 118.9(6) . .
O2 C1 C2 121.4(6) . .
C2 C1 Yb1 173.5(5) . 2_556
C1 C2 Fe1 124.4(5) . .
C3 C2 Fe1 69.7(4) . .
C3 C2 C1 127.2(7) . .
C3 C2 C6 106.9(6) . .
C6 C2 Fe1 69.2(4) . .
C6 C2 C1 125.9(6) . .
Fe1 C3 H3 126.5 . .
C2 C3 Fe1 69.3(4) . .
C2 C3 H3 125.8 . .
C4 C3 Fe1 70.0(4) . .
C4 C3 C2 108.5(7) . .
C4 C3 H3 125.8 . .
Fe1 C4 H4 126.5 . .
C3 C4 Fe1 69.7(4) . .
C3 C4 H4 126.1 . .
C3 C4 C5 107.8(7) . .
C5 C4 Fe1 69.2(4) . .
C5 C4 H4 126.1 . .
Fe1 C5 H5 126.2 . .
C4 C5 Fe1 69.9(4) . .
C4 C5 H5 125.5 . .
C6 C5 Fe1 69.9(4) . .
C6 C5 C4 108.9(7) . .
C6 C5 H5 125.5 . .
Fe1 C6 H6 126.3 . .
C2 C6 Fe1 69.2(4) . .
C2 C6 H6 126.1 . .
C5 C6 Fe1 70.0(4) . .
C5 C6 C2 107.9(7) . .
C5 C6 H6 126.1 . .
O3 C7 Yb1 62.3(4) . .
O3 C7 C8 119.9(7) . .
O4 C7 Yb1 58.4(4) . .
O4 C7 O3 120.4(7) . .
O4 C7 C8 119.7(6) . .
C8 C7 Yb1 174.8(5) . .
C7 C8 Fe1 121.5(5) . .
C9 C8 Fe1 70.5(4) . .
C9 C8 C7 124.2(6) . .
C12 C8 Fe1 69.4(4) . .
C12 C8 C7 126.6(6) . .
C12 C8 C9 109.0(6) . .
Fe1 C9 H9 126.7 . .
C8 C9 Fe1 68.3(4) . .
C8 C9 H9 126.9 . .
C10 C9 Fe1 69.6(4) . .
C10 C9 C8 106.2(6) . .
C10 C9 H9 126.9 . .
Fe1 C10 H10 127.0 . .
C9 C10 Fe1 69.7(4) . .
C9 C10 H10 125.4 . .
C11 C10 Fe1 69.4(4) . .
C11 C10 C9 109.2(7) . .
C11 C10 H10 125.4 . .
Fe1 C11 H11 126.6 . .
C10 C11 Fe1 70.3(4) . .
C10 C11 H11 125.9 . .
C10 C11 C12 108.2(6) . .
C12 C11 Fe1 68.8(4) . .
C12 C11 H11 125.9 . .
Fe1 C12 H12 125.6 . .
C8 C12 Fe1 69.4(4) . .
C8 C12 C11 107.4(6) . .
C8 C12 H12 126.3 . .
C11 C12 Fe1 70.2(4) . .
C11 C12 H12 126.3 . .
O5 C13 Yb1 86.8(4) . 3_566
O5 C13 C14 119.4(6) . .
O6 C13 Yb1 36.0(3) . 3_566
O6 C13 O5 122.8(6) . .
O6 C13 C14 117.9(6) . .
C14 C13 Yb1 153.8(5) . 3_566
C13 C14 Fe2 123.8(5) . .
C15 C14 Fe2 70.3(4) . .
C15 C14 C13 126.7(7) . .
C15 C14 C18 107.8(7) . .
C18 C14 Fe2 70.5(4) . .
C18 C14 C13 125.5(7) . .
Fe2 C15 H15 127.0 . .
C14 C15 Fe2 68.8(4) . .
C14 C15 H15 125.8 . .
C16 C15 Fe2 70.1(4) . .
C16 C15 C14 108.4(7) . .
C16 C15 H15 125.8 . .
Fe2 C16 H16 126.1 . .
C15 C16 Fe2 69.7(4) . .
C15 C16 H16 125.8 . .
C15 C16 C17 108.4(7) . .
C17 C16 Fe2 70.0(4) . .
C17 C16 H16 125.8 . .
Fe2 C17 H17 126.6 . .
C16 C17 Fe2 69.3(4) . .
C16 C17 H17 126.3 . .
C16 C17 C18 107.4(7) . .
C18 C17 Fe2 69.4(4) . .
C18 C17 H17 126.3 . .
Fe2 C18 H18 127.1 . .
C14 C18 Fe2 68.5(4) . .
C14 C18 C17 107.9(7) . .
C14 C18 H18 126.0 . .
C17 C18 Fe2 69.9(4) . .
C17 C18 H18 126.0 . .
O7 C19 H19C 107.5 . .
O7 C19 H19D 107.5 . .
O7 C19 H19A 108.3 . .
O7 C19 H19B 108.3 . .
O7 C19 C20 119.5(17) . .
O7 C19 C20A 115.8(15) . .
H19C C19 H19D 107.0 . .
H19A C19 H19B 107.4 . .
C20 C19 H19C 107.5 . .
C20 C19 H19D 107.5 . .
C20A C19 H19A 108.3 . .
C20A C19 H19B 108.3 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C20A H20D 109.5 . .
C19 C20A H20E 109.5 . .
C19 C20A H20F 109.5 . .
H20D C20A H20E 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.361(5) 2_556
Yb1 O2 2.464(5) 2_556
Yb1 O3 2.422(5) .
Yb1 O4 2.335(5) .
Yb1 O5 2.217(5) .
Yb1 O6 2.279(5) 3_566
Yb1 O7 2.320(5) .
Yb1 O8 2.393(5) .
Yb1 C1 2.792(7) 2_556
Yb1 C7 2.734(8) .
Yb1 C13 3.173(7) 3_566
Fe1 C2 2.045(7) .
Fe1 C3 2.051(7) .
Fe1 C4 2.055(8) .
Fe1 C5 2.046(7) .
Fe1 C6 2.045(8) .
Fe1 C8 2.028(7) .
Fe1 C9 2.058(7) .
Fe1 C10 2.057(7) .
Fe1 C11 2.046(8) .
Fe1 C12 2.028(7) .
Fe2 C14 2.019(7) 3_576
Fe2 C14 2.019(7) .
Fe2 C15 2.039(7) 3_576
Fe2 C15 2.039(7) .
Fe2 C16 2.044(8) .
Fe2 C16 2.044(8) 3_576
Fe2 C17 2.052(7) .
Fe2 C17 2.052(7) 3_576
Fe2 C18 2.045(7) .
Fe2 C18 2.045(7) 3_576
O1 Yb1 2.361(5) 2_556
O1 C1 1.287(8) .
O2 Yb1 2.464(5) 2_556
O2 C1 1.270(8) .
O3 C7 1.273(9) .
O4 C7 1.266(9) .
O5 C13 1.261(8) .
O6 Yb1 2.279(5) 3_566
O6 C13 1.259(8) .
O7 H7 0.855(10) .
O7 C19 1.493(14) .
O8 H8A 0.9134 .
O8 H8B 0.9129 .
C1 Yb1 2.792(7) 2_556
C1 C2 1.460(9) .
C2 C3 1.435(10) .
C2 C6 1.450(10) .
C3 H3 0.9300 .
C3 C4 1.414(11) .
C4 H4 0.9300 .
C4 C5 1.430(11) .
C5 H5 0.9300 .
C5 C6 1.403(10) .
C6 H6 0.9300 .
C7 C8 1.503(10) .
C8 C9 1.436(10) .
C8 C12 1.425(10) .
C9 H9 0.9300 .
C9 C10 1.430(10) .
C10 H10 0.9300 .
C10 C11 1.413(11) .
C11 H11 0.9300 .
C11 C12 1.426(10) .
C12 H12 0.9300 .
C13 Yb1 3.173(7) 3_566
C13 C14 1.485(9) .
C14 C15 1.418(10) .
C14 C18 1.422(10) .
C15 H15 0.9300 .
C15 C16 1.406(11) .
C16 H16 0.9300 .
C16 C17 1.423(12) .
C17 H17 0.9300 .
C17 C18 1.427(11) .
C18 H18 0.9300 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.504(18) .
C19 C20A 1.507(16) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20A H20D 0.9600 .
C20A H20E 0.9600 .
C20A H20F 0.9600 .
O9 H9A 0.8501 .
