#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:30:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178814 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/68/4106894.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_4106894
loop_
_publ_author_name
'Matthew P. Blake'
'Nikolas Kaltsoyannis'
'Philip Mountford'
_publ_contact_author
;
 Prof P. Mountford           
 Chemistry Research Laboratory
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 285141'
_publ_contact_author_phone       '+44 1865 285140'
_publ_section_title
;
 Heterobimetallic Complexes Containing Ca-Fe or Yb-Fe Bonds: Synthesis and
 Molecular and Electronic Structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or
 Yb)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15358
_journal_page_last               15361
_journal_paper_doi               10.1021/ja207487j
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C52 H68 Ca2 Fe4 O14, O C4 H8'
_chemical_formula_sum            'C56 H76 Ca2 Fe4 O15'
_chemical_formula_weight         1292.76
_chemical_name_systematic
;
[CaFp2(THF)3]2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.883(5)
_cell_angle_beta                 102.239(4)
_cell_angle_gamma                99.551(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1473(5)
_cell_length_b                   11.0410(6)
_cell_length_c                   15.6119(8)
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     1586.54(16)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15620
_diffrn_reflns_theta_full        73.532
_diffrn_reflns_theta_max         76.596
_diffrn_reflns_theta_min         4.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.092
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1597
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0003599
_refine_ls_shift/su_mean         0.0000188
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 46.6 41.6 45.2 29.8 8.58 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0443
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0401
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5051
_reflns_number_total             6555
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0588
_oxford_refine_ls_scale          4.959(11)
_oxford_reflns_number_all        6529
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja207487j_si_001_3.cif
_cod_data_source_block           COMPOUND_2_Ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4106894
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ca1 Ca -0.10411(4) 0.59230(4) 0.35864(3) 0.0231 1.0000 Uani . .
Fe1 Fe 0.18691(4) 0.74034(3) 0.47588(3) 0.0220 1.0000 Uani . .
Fe2 Fe -0.18972(4) 0.84314(4) 0.13582(3) 0.0284 1.0000 Uani . .
O1 O 0.11147(19) 0.58746(18) 0.58818(14) 0.0355 1.0000 Uani . .
O2 O 0.2755(2) 0.5300(2) 0.36165(18) 0.0522 1.0000 Uani . .
O3 O -0.1730(2) 0.7319(2) 0.28272(14) 0.0426 1.0000 Uani . .
O4 O -0.3070(4) 0.5794(3) 0.0085(2) 0.0759 1.0000 Uani . .
O5 O -0.3294(2) 0.4575(2) 0.26653(13) 0.0398 1.0000 Uani . U
O6 O -0.21926(18) 0.68876(19) 0.46640(12) 0.0336 1.0000 Uani . .
O7 O -0.0347(2) 0.48642(19) 0.22878(14) 0.0373 1.0000 Uani . U
O8 O 0.3923(5) 0.7429(5) 0.1184(3) 0.0548 0.5000 Uani D U
C1 C 0.1401(2) 0.6508(2) 0.54187(18) 0.0288 1.0000 Uani . .
C2 C 0.2357(3) 0.6125(3) 0.4058(2) 0.0380 1.0000 Uani . .
C3 C 0.1802(3) 0.9279(2) 0.5549(2) 0.0358 1.0000 Uani . .
C4 C 0.0893(3) 0.8905(3) 0.4620(2) 0.0363 1.0000 Uani . .
C5 C 0.1708(3) 0.8686(3) 0.3994(2) 0.0375 1.0000 Uani . .
C6 C 0.3119(3) 0.8936(3) 0.4523(2) 0.0422 1.0000 Uani . .
C7 C 0.3171(3) 0.9304(3) 0.5472(2) 0.0377 1.0000 Uani . .
C8 C -0.1781(3) 0.7808(2) 0.22321(18) 0.0323 1.0000 Uani . .
C9 C -0.2593(4) 0.6866(3) 0.0581(2) 0.0488 1.0000 Uani . .
C10 C -0.2758(4) 0.9837(3) 0.0902(3) 0.0504 1.0000 Uani . .
C11 C -0.1796(4) 0.9430(3) 0.0409(2) 0.0487 1.0000 Uani . .
C12 C -0.0476(4) 0.9726(4) 0.1024(3) 0.0565 1.0000 Uani . .
C13 C -0.0601(5) 1.0313(3) 0.1929(3) 0.0646 1.0000 Uani . .
C14 C -0.2029(5) 1.0384(3) 0.1848(3) 0.0597 1.0000 Uani . .
C15 C -0.4272(4) 0.3716(4) 0.2915(3) 0.0600 1.0000 Uani D U
C16 C -0.5273(5) 0.2832(5) 0.2045(3) 0.0863 1.0000 Uani D U
C17 C -0.4656(5) 0.2962(4) 0.1298(3) 0.0715 1.0000 Uani D U
C18 C -0.3841(4) 0.4342(3) 0.1684(2) 0.0513 1.0000 Uani D U
C19 C -0.1645(3) 0.7348(4) 0.5658(2) 0.0502 1.0000 Uani . .
C20 C -0.2795(3) 0.7725(4) 0.6077(2) 0.0495 1.0000 Uani . .
C21 C -0.4081(3) 0.7086(4) 0.5265(3) 0.0557 1.0000 Uani . .
C22 C -0.3553(3) 0.7155(3) 0.4447(2) 0.0427 1.0000 Uani . .
C23 C 0.0331(4) 0.5436(3) 0.1722(2) 0.0454 1.0000 Uani D U
C24 C 0.0244(6) 0.4307(4) 0.0891(3) 0.0711 1.0000 Uani D U
C25 C 0.0359(5) 0.3222(4) 0.1277(3) 0.0678 1.0000 Uani D U
C26 C -0.0368(4) 0.3487(3) 0.2022(2) 0.0523 1.0000 Uani D U
C27 C 0.4430(6) 0.7863(7) 0.2228(4) 0.0470 0.5000 Uani D U
C28 C 0.3976(6) 0.9041(7) 0.2604(4) 0.0527 0.5000 Uani D U
C29 C 0.2888(7) 0.9068(8) 0.1873(4) 0.0529 0.5000 Uani D U
C30 C 0.3344(9) 0.8538(7) 0.1070(5) 0.0553 0.5000 Uani D U
H31 H 0.1534 0.9497 0.6111 0.0425 1.0000 Uiso R .
H41 H -0.0080 0.8838 0.4464 0.0426 1.0000 Uiso R .
H51 H 0.1389 0.8446 0.3336 0.0450 1.0000 Uiso R .
H61 H 0.3893 0.8875 0.4276 0.0504 1.0000 Uiso R .
H71 H 0.3984 0.9540 0.5976 0.0443 1.0000 Uiso R .
H101 H -0.3715 0.9763 0.0641 0.0619 1.0000 Uiso R .
H111 H -0.2013 0.9024 -0.0247 0.0574 1.0000 Uiso R .
H121 H 0.0352 0.9579 0.0866 0.0685 1.0000 Uiso R .
H131 H 0.0136 1.0634 0.2488 0.0711 1.0000 Uiso R .
H141 H -0.2393 1.0761 0.2347 0.0723 1.0000 Uiso R .
H151 H -0.4744 0.4207 0.3300 0.0738 1.0000 Uiso R .
H152 H -0.3791 0.3240 0.3238 0.0738 1.0000 Uiso R .
H161 H -0.6141 0.3061 0.1970 0.1018 1.0000 Uiso R .
H162 H -0.5400 0.1960 0.2046 0.1018 1.0000 Uiso R .
H171 H -0.5358 0.2811 0.0743 0.0897 1.0000 Uiso R .
H172 H -0.4073 0.2379 0.1177 0.0897 1.0000 Uiso R .
H181 H -0.4417 0.4912 0.1582 0.0620 1.0000 Uiso R .
H182 H -0.3099 0.4460 0.1410 0.0620 1.0000 Uiso R .
H191 H -0.0884 0.8087 0.5848 0.0621 1.0000 Uiso R .
H192 H -0.1343 0.6678 0.5855 0.0621 1.0000 Uiso R .
H201 H -0.2663 0.8646 0.6305 0.0574 1.0000 Uiso R .
H202 H -0.2848 0.7390 0.6568 0.0574 1.0000 Uiso R .
H211 H -0.4777 0.7558 0.5327 0.0692 1.0000 Uiso R .
H212 H -0.4444 0.6207 0.5207 0.0692 1.0000 Uiso R .
H221 H -0.3474 0.7999 0.4396 0.0515 1.0000 Uiso R .
H222 H -0.4145 0.6522 0.3884 0.0515 1.0000 Uiso R .
H231 H -0.0147 0.6028 0.1536 0.0544 1.0000 Uiso R .
H232 H 0.1269 0.5879 0.2052 0.0544 1.0000 Uiso R .
H241 H 0.0988 0.4486 0.0631 0.0931 1.0000 Uiso R .
H242 H -0.0616 0.4088 0.0429 0.0931 1.0000 Uiso R .
H251 H 0.1307 0.3268 0.1545 0.0864 1.0000 Uiso R .
H252 H -0.0059 0.2392 0.0811 0.0864 1.0000 Uiso R .
H261 H 0.0081 0.3282 0.2542 0.0613 1.0000 Uiso R .
H262 H -0.1300 0.2977 0.1776 0.0613 1.0000 Uiso R .
H271 H 0.5414 0.8023 0.2422 0.0579 0.5000 Uiso R .
H272 H 0.4028 0.7199 0.2435 0.0579 0.5000 Uiso R .
H281 H 0.4732 0.9785 0.2803 0.0601 0.5000 Uiso R .
H282 H 0.3627 0.8998 0.3116 0.0601 0.5000 Uiso R .
H291 H 0.2858 0.9947 0.1948 0.0645 0.5000 Uiso R .
H292 H 0.2007 0.8588 0.1853 0.0645 0.5000 Uiso R .
H301 H 0.3980 0.9165 0.0953 0.0670 0.5000 Uiso R .
H302 H 0.2535 0.8183 0.0556 0.0670 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ca 0.3641 1.2855 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 2_566 Ca1 Fe1 96.30(5) yes
O1 2_566 Ca1 O3 160.95(7) yes
Fe1 . Ca1 O3 102.62(6) yes
O1 2_566 Ca1 O5 79.10(7) yes
Fe1 . Ca1 O5 174.92(6) yes
O3 . Ca1 O5 82.07(7) yes
O1 2_566 Ca1 O6 90.58(7) yes
Fe1 . Ca1 O6 96.47(5) yes
O3 . Ca1 O6 85.19(8) yes
O5 . Ca1 O6 85.79(7) yes
O1 2_566 Ca1 O7 92.50(7) yes
Fe1 . Ca1 O7 94.72(5) yes
O3 . Ca1 O7 88.15(8) yes
O5 . Ca1 O7 83.41(7) yes
O6 . Ca1 O7 168.00(7) yes
Ca1 . Fe1 C1 79.43(8) yes
Ca1 . Fe1 C2 84.19(9) yes
C1 . Fe1 C2 92.07(13) yes
Ca1 . Fe1 C3 108.50(8) yes
C1 . Fe1 C3 101.57(12) yes
C2 . Fe1 C3 162.74(12) yes
Ca1 . Fe1 C4 77.15(7) yes
C1 . Fe1 C4 119.84(12) yes
C2 . Fe1 C4 138.43(13) yes
C3 . Fe1 C4 40.13(11) yes
Ca1 . Fe1 C5 86.59(8) yes
C1 . Fe1 C5 157.55(11) yes
C2 . Fe1 C5 103.97(13) yes
C3 . Fe1 C5 66.28(11) yes
C4 . Fe1 C5 38.91(12) yes
Ca1 . Fe1 C6 125.25(9) yes
C1 . Fe1 C6 154.17(12) yes
C2 . Fe1 C6 97.57(12) yes
C3 . Fe1 C6 65.68(12) yes
C4 . Fe1 C6 65.79(11) yes
Ca1 . Fe1 C7 143.33(8) yes
C1 . Fe1 C7 117.33(12) yes
C2 . Fe1 C7 124.47(12) yes
C3 . Fe1 C7 39.23(11) yes
C4 . Fe1 C7 66.21(11) yes
C5 . Fe1 C6 39.62(12) yes
C5 . Fe1 C7 65.97(11) yes
C6 . Fe1 C7 38.78(12) yes
C8 . Fe2 C9 88.43(13) yes
C8 . Fe2 C10 140.30(14) yes
C9 . Fe2 C10 112.68(15) yes
C8 . Fe2 C11 171.55(13) yes
C9 . Fe2 C11 99.09(14) yes
C10 . Fe2 C11 39.28(15) yes
C8 . Fe2 C12 133.65(14) yes
C9 . Fe2 C12 118.54(16) yes
C10 . Fe2 C12 66.10(15) yes
C11 . Fe2 C12 38.73(15) yes
C8 . Fe2 C13 106.43(13) yes
C9 . Fe2 C13 157.62(18) yes
C10 . Fe2 C13 66.10(16) yes
C11 . Fe2 C13 65.25(13) yes
C12 . Fe2 C13 39.37(18) yes
C8 . Fe2 C14 109.66(13) yes
C9 . Fe2 C14 149.31(17) yes
C10 . Fe2 C14 38.68(15) yes
C11 . Fe2 C14 65.32(14) yes
C12 . Fe2 C14 66.58(17) yes
C13 . Fe2 C14 40.28(19) yes
Ca1 2_566 O1 C1 155.63(18) yes
Ca1 . O3 C8 154.3(2) yes
Ca1 . O5 C15 128.71(18) yes
Ca1 . O5 C18 124.04(17) yes
C15 . O5 C18 106.7(2) yes
Ca1 . O6 C19 125.53(16) yes
Ca1 . O6 C22 126.46(16) yes
C19 . O6 C22 108.0(2) yes
Ca1 . O7 C23 128.30(16) yes
Ca1 . O7 C26 121.92(16) yes
C23 . O7 C26 109.2(2) yes
C27 . O8 C30 100.2(4) yes
O1 . C1 Fe1 177.9(2) yes
O2 . C2 Fe1 176.4(3) yes
Fe1 . C3 C4 70.15(15) yes
Fe1 . C3 C7 71.04(16) yes
C4 . C3 C7 107.6(2) yes
Fe1 . C3 H31 125.7 no
C4 . C3 H31 126.2 no
C7 . C3 H31 126.2 no
Fe1 . C4 C3 69.72(15) yes
Fe1 . C4 C5 70.53(16) yes
C3 . C4 C5 107.8(2) yes
Fe1 . C4 H41 126.3 no
C3 . C4 H41 125.8 no
C5 . C4 H41 126.4 no
Fe1 . C5 C4 70.56(15) yes
Fe1 . C5 C6 70.34(15) yes
C4 . C5 C6 107.9(2) yes
Fe1 . C5 H51 126.3 no
C4 . C5 H51 126.3 no
C6 . C5 H51 125.8 no
Fe1 . C6 C5 70.04(15) yes
Fe1 . C6 C7 70.91(15) yes
C5 . C6 C7 108.6(2) yes
Fe1 . C6 H61 125.5 no
C5 . C6 H61 125.8 no
C7 . C6 H61 125.7 no
Fe1 . C7 C3 69.73(15) yes
Fe1 . C7 C6 70.31(16) yes
C3 . C7 C6 108.2(2) yes
Fe1 . C7 H71 126.3 no
C3 . C7 H71 125.8 no
C6 . C7 H71 126.1 no
O3 . C8 Fe2 177.4(2) yes
O4 . C9 Fe2 177.3(3) yes
Fe2 . C10 C11 69.37(17) yes
Fe2 . C10 C14 69.97(18) yes
C11 . C10 C14 107.1(3) yes
Fe2 . C10 H101 126.4 no
C11 . C10 H101 126.5 no
C14 . C10 H101 126.4 no
Fe2 . C11 C10 71.35(16) yes
Fe2 . C11 C12 71.23(17) yes
C10 . C11 C12 110.3(3) yes
Fe2 . C11 H111 124.8 no
C10 . C11 H111 125.0 no
C12 . C11 H111 124.7 no
Fe2 . C12 C11 70.04(18) yes
Fe2 . C12 C13 69.40(19) yes
C11 . C12 C13 106.8(4) yes
Fe2 . C12 H121 126.5 no
C11 . C12 H121 126.7 no
C13 . C12 H121 126.5 no
Fe2 . C13 C12 71.2(2) yes
Fe2 . C13 C14 70.49(19) yes
C12 . C13 C14 108.1(3) yes
Fe2 . C13 H131 125.7 no
C12 . C13 H131 125.7 no
C14 . C13 H131 126.1 no
Fe2 . C14 C13 69.23(19) yes
Fe2 . C14 C10 71.35(18) yes
C13 . C14 C10 107.7(3) yes
Fe2 . C14 H141 126.3 no
C13 . C14 H141 125.7 no
C10 . C14 H141 126.5 no
O5 . C15 C16 106.9(3) yes
O5 . C15 H151 110.3 no
C16 . C15 H151 109.7 no
O5 . C15 H152 109.7 no
C16 . C15 H152 110.7 no
H151 . C15 H152 109.5 no
C15 . C16 C17 105.9(3) yes
C15 . C16 H161 110.8 no
C17 . C16 H161 110.8 no
C15 . C16 H162 109.7 no
C17 . C16 H162 110.0 no
H161 . C16 H162 109.5 no
C16 . C17 C18 102.5(3) yes
C16 . C17 H171 110.8 no
C18 . C17 H171 111.0 no
C16 . C17 H172 111.6 no
C18 . C17 H172 111.3 no
H171 . C17 H172 109.5 no
C17 . C18 O5 104.4(3) yes
C17 . C18 H181 110.9 no
O5 . C18 H181 111.3 no
C17 . C18 H182 110.8 no
O5 . C18 H182 109.9 no
H181 . C18 H182 109.5 no
O6 . C19 C20 107.8(2) yes
O6 . C19 H191 109.9 no
C20 . C19 H191 109.8 no
O6 . C19 H192 109.9 no
C20 . C19 H192 110.0 no
H191 . C19 H192 109.5 no
C19 . C20 C21 102.8(3) yes
C19 . C20 H201 111.2 no
C21 . C20 H201 111.5 no
C19 . C20 H202 111.1 no
C21 . C20 H202 110.7 no
H201 . C20 H202 109.5 no
C20 . C21 C22 102.8(3) yes
C20 . C21 H211 110.8 no
C22 . C21 H211 111.1 no
C20 . C21 H212 111.5 no
C22 . C21 H212 111.1 no
H211 . C21 H212 109.5 no
C21 . C22 O6 103.6(2) yes
C21 . C22 H221 110.9 no
O6 . C22 H221 110.5 no
C21 . C22 H222 111.1 no
O6 . C22 H222 111.1 no
H221 . C22 H222 109.5 no
O7 . C23 C24 104.5(3) yes
O7 . C23 H231 110.6 no
C24 . C23 H231 110.0 no
O7 . C23 H232 110.8 no
C24 . C23 H232 111.4 no
H231 . C23 H232 109.5 no
C23 . C24 C25 103.4(3) yes
C23 . C24 H241 110.7 no
C25 . C24 H241 110.9 no
C23 . C24 H242 111.8 no
C25 . C24 H242 110.4 no
H241 . C24 H242 109.5 no
C24 . C25 C26 103.7(3) yes
C24 . C25 H251 110.5 no
C26 . C25 H251 109.5 no
C24 . C25 H252 111.6 no
C26 . C25 H252 112.0 no
H251 . C25 H252 109.5 no
C25 . C26 O7 106.3(3) yes
C25 . C26 H261 111.3 no
O7 . C26 H261 110.7 no
C25 . C26 H262 108.9 no
O7 . C26 H262 110.1 no
H261 . C26 H262 109.5 no
O8 . C27 C28 107.7(4) yes
O8 . C27 H271 110.2 no
C28 . C27 H271 111.0 no
O8 . C27 H272 109.1 no
C28 . C27 H272 109.4 no
H271 . C27 H272 109.5 no
C27 . C28 C29 106.0(5) yes
C27 . C28 H281 110.0 no
C29 . C28 H281 111.9 no
C27 . C28 H282 109.9 no
C29 . C28 H282 109.5 no
H281 . C28 H282 109.5 no
C28 . C29 C30 102.2(5) yes
C28 . C29 H291 109.4 no
C30 . C29 H291 109.4 no
C28 . C29 H292 112.5 no
C30 . C29 H292 113.6 no
H291 . C29 H292 109.5 no
O8 . C30 C29 107.6(5) yes
O8 . C30 H301 112.5 no
C29 . C30 H301 113.5 no
O8 . C30 H302 106.8 no
C29 . C30 H302 106.6 no
H301 . C30 H302 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O1 2_566 2.3597(18) yes
Ca1 Fe1 . 3.0185(6) yes
Ca1 O3 . 2.3100(19) yes
Ca1 O5 . 2.3968(18) yes
Ca1 O6 . 2.3527(19) yes
Ca1 O7 . 2.3397(19) yes
Fe1 C1 . 1.705(2) yes
Fe1 C2 . 1.732(3) yes
Fe1 C3 . 2.101(3) yes
Fe1 C4 . 2.107(3) yes
Fe1 C5 . 2.106(3) yes
Fe1 C6 . 2.110(3) yes
Fe1 C7 . 2.118(3) yes
Fe2 C8 . 1.689(3) yes
Fe2 C9 . 1.724(3) yes
Fe2 C10 . 2.123(3) yes
Fe2 C11 . 2.097(3) yes
Fe2 C12 . 2.113(3) yes
Fe2 C13 . 2.089(3) yes
Fe2 C14 . 2.105(3) yes
O1 C1 . 1.188(3) yes
O2 C2 . 1.159(4) yes
O3 C8 . 1.199(3) yes
O4 C9 . 1.163(4) yes
O5 C15 . 1.450(4) yes
O5 C18 . 1.444(4) yes
O6 C19 . 1.435(4) yes
O6 C22 . 1.450(3) yes
O7 C23 . 1.446(3) yes
O7 C26 . 1.451(4) yes
O8 C27 . 1.503(6) yes
O8 C30 . 1.483(7) yes
C3 C4 . 1.444(4) yes
C3 C7 . 1.416(4) yes
C3 H31 . 0.950 no
C4 C5 . 1.403(4) yes
C4 H41 . 0.950 no
C5 C6 . 1.429(4) yes
C5 H51 . 0.950 no
C6 C7 . 1.404(4) yes
C6 H61 . 0.950 no
C7 H71 . 0.950 no
C10 C11 . 1.419(5) yes
C10 C14 . 1.400(6) yes
C10 H101 . 0.950 no
C11 C12 . 1.396(6) yes
C11 H111 . 0.950 no
C12 C13 . 1.415(6) yes
C12 H121 . 0.950 no
C13 C14 . 1.444(7) yes
C13 H131 . 0.950 no
C14 H141 . 0.950 no
C15 C16 . 1.465(5) yes
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C16 C17 . 1.466(6) yes
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C17 C18 . 1.486(5) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C19 C20 . 1.514(4) yes
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C20 C21 . 1.511(5) yes
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C21 C22 . 1.502(5) yes
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 C24 . 1.490(5) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.499(5) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.490(5) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C27 C28 . 1.455(7) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C28 C29 . 1.420(7) yes
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C29 C30 . 1.428(7) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C30 H301 . 0.950 no
C30 H302 . 0.950 no
