#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:51:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178585 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/96/4069661.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_4069661
loop_
_publ_author_name
'Michel, Olaf'
'Meermann, Christian'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Alkaline-Earth Metal Alkylaluminate Chemistry Revisited
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4783
_journal_paper_doi               10.1021/om900342h
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C36 H70 Ca2 O10, 2(C4 H12 Al)'
_chemical_formula_sum            'C44 H94 Al2 Ca2 O10'
_chemical_formula_weight         917.31
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.515(2)
_cell_angle_beta                 90.132(2)
_cell_angle_gamma                97.781(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8759(9)
_cell_length_b                   12.5718(13)
_cell_length_c                   12.6784(13)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.029
_cell_measurement_theta_min      2.68
_cell_volume                     1335.3(2)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14675
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
Gẗtingen, Germany, 1996. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.780
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1007P)²+21.1637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3453
_refine_ls_wR_factor_ref         0.3705
_reflns_number_gt                3229
_reflns_number_total             4754
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900342h_si_001.cif
_cod_data_source_block           Compound11
_cod_database_code               4069661
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.2058(3) -0.1881(2) 0.1876(2) 0.0206(7) Uani 1 1 d .
Ca1 Ca 0.4541(2) -0.61489(16) 0.37607(15) 0.0130(5) Uani 1 1 d .
O1 O 0.6361(8) -0.5413(6) 0.5132(5) 0.0224(16) Uani 1 1 d .
C1 C 0.7794(17) -0.5478(12) 0.5313(13) 0.066(5) Uani 1 1 d .
H1A H 0.8364 -0.5656 0.4666 0.079 Uiso 1 1 calc R
C2 C 0.8568(14) -0.5343(11) 0.6225(10) 0.042(3) Uani 1 1 d .
H2A H 0.8086 -0.5163 0.6912 0.051 Uiso 1 1 calc R
H2B H 0.9618 -0.5423 0.6205 0.051 Uiso 1 1 calc R
O2 O 0.2838(7) -0.7007(6) 0.2156(5) 0.0233(16) Uani 1 1 d .
O3 O 0.5837(8) -0.5180(6) 0.2618(6) 0.0238(16) Uani 1 1 d .
C3 C 0.1376(14) -0.7674(12) 0.2143(11) 0.047(3) Uani 1 1 d .
H3A H 0.0646 -0.7198 0.2566 0.057 Uiso 1 1 calc R
H3B H 0.1474 -0.8282 0.2475 0.057 Uiso 1 1 calc R
O4 O 0.5823(8) -0.7737(6) 0.2965(6) 0.0281(17) Uani 1 1 d .
C4 C 0.086(2) -0.8150(18) 0.0979(12) 0.103(9) Uani 1 1 d .
H4A H 0.0720 -0.8983 0.0770 0.124 Uiso 1 1 calc R
H4B H -0.0136 -0.7916 0.0869 0.124 Uiso 1 1 calc R
O5 O 0.2995(8) -0.7327(6) 0.4615(6) 0.0246(16) Uani 1 1 d .
C5 C 0.1929(19) -0.7781(15) 0.0293(12) 0.072(5) Uani 1 1 d .
H5A H 0.1418 -0.7516 -0.0256 0.086 Uiso 1 1 calc R
H5B H 0.2501 -0.8395 -0.0104 0.086 Uiso 1 1 calc R
C6 C 0.2968(14) -0.6830(10) 0.1080(9) 0.036(3) Uani 1 1 d .
H6A H 0.4031 -0.6837 0.0847 0.043 Uiso 1 1 calc R
H6B H 0.2656 -0.6096 0.1104 0.043 Uiso 1 1 calc R
C7 C 0.5405(10) -0.4076(8) 0.2487(8) 0.019(2) Uani 1 1 d .
H7A H 0.4335 -0.4187 0.2208 0.023 Uiso 1 1 calc R
H7B H 0.5536 -0.3469 0.3204 0.023 Uiso 1 1 calc R
C8 C 0.6448(13) -0.3801(9) 0.1687(9) 0.029(3) Uani 1 1 d .
H8A H 0.7362 -0.3285 0.2070 0.035 Uiso 1 1 calc R
H8B H 0.5944 -0.3439 0.1216 0.035 Uiso 1 1 calc R
C9 C 0.6869(13) -0.4914(9) 0.1005(9) 0.029(3) Uani 1 1 d .
H9A H 0.6063 -0.5333 0.0434 0.035 Uiso 1 1 calc R
H9B H 0.7843 -0.4815 0.0643 0.035 Uiso 1 1 calc R
C10 C 0.7013(12) -0.5499(9) 0.1867(9) 0.027(2) Uani 1 1 d .
H10A H 0.6878 -0.6326 0.1522 0.033 Uiso 1 1 calc R
H10B H 0.8026 -0.5255 0.2258 0.033 Uiso 1 1 calc R
C11 C 0.7187(19) -0.7951(15) 0.3415(15) 0.093(8) Uani 1 1 d .
H11A H 0.7241 -0.7627 0.4231 0.112 Uiso 1 1 calc R
H11B H 0.8087 -0.7599 0.3119 0.112 Uiso 1 1 calc R
C12 C 0.7167(19) -0.9160(14) 0.3105(12) 0.067(5) Uani 1 1 d .
H12A H 0.8211 -0.9357 0.3098 0.080 Uiso 1 1 calc R
H12B H 0.6560 -0.9491 0.3613 0.080 Uiso 1 1 calc R
C13 C 0.6457(14) -0.9531(10) 0.2002(12) 0.042(3) Uani 1 1 d .
H13A H 0.5961 -1.0323 0.1812 0.050 Uiso 1 1 calc R
H13B H 0.7214 -0.9465 0.1445 0.050 Uiso 1 1 calc R
C14 C 0.5287(12) -0.8741(9) 0.2058(9) 0.027(2) Uani 1 1 d .
H14A H 0.5219 -0.8557 0.1355 0.032 Uiso 1 1 calc R
H14B H 0.4271 -0.9089 0.2201 0.032 Uiso 1 1 calc R
C15 C 0.3270(12) -0.8438(8) 0.4662(8) 0.024(2) Uani 1 1 d .
H15A H 0.4320 -0.8398 0.4951 0.029 Uiso 1 1 calc R
H15B H 0.3133 -0.8994 0.3914 0.029 Uiso 1 1 calc R
C16 C 0.2122(13) -0.8775(9) 0.5428(9) 0.032(3) Uani 1 1 d .
H16A H 0.1811 -0.9601 0.5205 0.038 Uiso 1 1 calc R
H16B H 0.2517 -0.8505 0.6208 0.038 Uiso 1 1 calc R
C17 C 0.0832(12) -0.8165(10) 0.5246(10) 0.030(3) Uani 1 1 d .
H17A H 0.0237 -0.8589 0.4550 0.037 Uiso 1 1 calc R
H17B H 0.0140 -0.8060 0.5870 0.037 Uiso 1 1 calc R
C18 C 0.1596(12) -0.7070(9) 0.5184(8) 0.026(2) Uani 1 1 d .
H18A H 0.0949 -0.6744 0.4760 0.032 Uiso 1 1 calc R
H18B H 0.1829 -0.6530 0.5934 0.032 Uiso 1 1 calc R
C19 C 0.3220(15) -0.1702(10) 0.0565(9) 0.038(3) Uani 1 1 d .
H19A H 0.3618 -0.0905 0.0694 0.057 Uiso 1 1 calc R
H19B H 0.2541 -0.1971 -0.0101 0.057 Uiso 1 1 calc R
H19C H 0.4068 -0.2143 0.0463 0.057 Uiso 1 1 calc R
C20 C 0.3441(13) -0.1594(9) 0.3209(10) 0.033(3) Uani 1 1 d .
H20A H 0.3729 -0.0780 0.3546 0.049 Uiso 1 1 calc R
H20B H 0.4358 -0.1946 0.2988 0.049 Uiso 1 1 calc R
H20C H 0.2915 -0.1915 0.3746 0.049 Uiso 1 1 calc R
C21 C 0.0520(14) -0.0798(11) 0.2243(10) 0.038(3) Uani 1 1 d .
H21A H 0.0976 -0.0093 0.2788 0.057 Uiso 1 1 calc R
H21B H -0.0370 -0.1131 0.2550 0.057 Uiso 1 1 calc R
H21C H 0.0204 -0.0643 0.1569 0.057 Uiso 1 1 calc R
C22 C 0.0978(13) -0.3462(9) 0.1459(10) 0.034(3) Uani 1 1 d .
H22A H 0.0442 -0.3645 0.0737 0.051 Uiso 1 1 calc R
H22B H 0.0243 -0.3534 0.2018 0.051 Uiso 1 1 calc R
H22C H 0.1721 -0.3981 0.1419 0.051 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
C20 Al1 C22 109.5(5) . .
C20 Al1 C19 111.6(5) . .
C22 Al1 C19 107.5(5) . .
C20 Al1 C21 108.8(5) . .
C22 Al1 C21 109.4(5) . .
C19 Al1 C21 109.9(5) . .
O1 Ca1 O1 76.4(3) . 2_646
O1 Ca1 O3 91.9(3) . .
O1 Ca1 O3 94.2(2) 2_646 .
O1 Ca1 O5 97.8(2) . .
O1 Ca1 O5 91.0(2) 2_646 .
O3 Ca1 O5 169.8(3) . .
O1 Ca1 O4 91.6(3) . .
O1 Ca1 O4 167.2(2) 2_646 .
O3 Ca1 O4 90.3(3) . .
O5 Ca1 O4 86.4(3) . .
O1 Ca1 O2 173.3(3) . .
O1 Ca1 O2 109.2(2) 2_646 .
O3 Ca1 O2 84.1(2) . .
O5 Ca1 O2 85.9(2) . .
O4 Ca1 O2 83.1(2) . .
O1 Ca1 C1 98.2(3) . 2_646
O1 Ca1 C1 22.4(3) 2_646 2_646
O3 Ca1 C1 98.8(4) . 2_646
O5 Ca1 C1 82.9(4) . 2_646
O4 Ca1 C1 166.4(4) . 2_646
O2 Ca1 C1 87.8(3) . 2_646
O1 Ca1 Ca1 38.50(18) . 2_646
O1 Ca1 Ca1 37.91(17) 2_646 2_646
O3 Ca1 Ca1 93.94(18) . 2_646
O5 Ca1 Ca1 95.56(18) . 2_646
O4 Ca1 Ca1 129.93(19) . 2_646
O2 Ca1 Ca1 147.0(2) . 2_646
C1 Ca1 Ca1 59.8(2) 2_646 2_646
C1 O1 Ca1 138.3(8) . .
C1 O1 Ca1 115.9(7) . 2_646
Ca1 O1 Ca1 103.6(3) . 2_646
C2 C1 O1 131.1(16) . .
C2 C1 Ca1 99.0(9) . 2_646
O1 C1 Ca1 41.7(5) . 2_646
C2 C1 H1A 114.5 . .
O1 C1 H1A 114.5 . .
Ca1 C1 H1A 135.4 2_646 .
C1 C2 H2A 120.0 . .
C1 C2 H2B 120.0 . .
H2A C2 H2B 120.0 . .
C3 O2 C6 106.9(8) . .
C3 O2 Ca1 125.4(6) . .
C6 O2 Ca1 127.2(6) . .
C10 O3 C7 106.9(7) . .
C10 O3 Ca1 129.7(6) . .
C7 O3 Ca1 123.2(5) . .
O2 C3 C4 106.1(10) . .
O2 C3 H3A 110.5 . .
C4 C3 H3A 110.5 . .
O2 C3 H3B 110.5 . .
C4 C3 H3B 110.5 . .
H3A C3 H3B 108.7 . .
C11 O4 C14 106.1(8) . .
C11 O4 Ca1 125.2(7) . .
C14 O4 Ca1 128.0(6) . .
C5 C4 C3 110.5(12) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C18 O5 C15 107.9(7) . .
C18 O5 Ca1 125.8(6) . .
C15 O5 Ca1 126.3(5) . .
C4 C5 C6 104.3(12) . .
C4 C5 H5A 110.9 . .
C6 C5 H5A 110.9 . .
C4 C5 H5B 110.9 . .
C6 C5 H5B 110.9 . .
H5A C5 H5B 108.9 . .
O2 C6 C5 106.3(10) . .
O2 C6 H6A 110.5 . .
C5 C6 H6A 110.5 . .
O2 C6 H6B 110.5 . .
C5 C6 H6B 110.5 . .
H6A C6 H6B 108.7 . .
C8 C7 O3 104.8(7) . .
C8 C7 H7A 110.8 . .
O3 C7 H7A 110.8 . .
C8 C7 H7B 110.8 . .
O3 C7 H7B 110.8 . .
H7A C7 H7B 108.9 . .
C7 C8 C9 104.8(9) . .
C7 C8 H8A 110.8 . .
C9 C8 H8A 110.8 . .
C7 C8 H8B 110.8 . .
C9 C8 H8B 110.8 . .
H8A C8 H8B 108.9 . .
C10 C9 C8 101.8(9) . .
C10 C9 H9A 111.4 . .
C8 C9 H9A 111.4 . .
C10 C9 H9B 111.4 . .
C8 C9 H9B 111.4 . .
H9A C9 H9B 109.3 . .
O3 C10 C9 105.7(8) . .
O3 C10 H10A 110.6 . .
C9 C10 H10A 110.6 . .
O3 C10 H10B 110.6 . .
C9 C10 H10B 110.6 . .
H10A C10 H10B 108.7 . .
O4 C11 C12 108.1(12) . .
O4 C11 H11A 110.1 . .
C12 C11 H11A 110.1 . .
O4 C11 H11B 110.1 . .
C12 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
C13 C12 C11 102.2(12) . .
C13 C12 H12A 111.3 . .
C11 C12 H12A 111.3 . .
C13 C12 H12B 111.3 . .
C11 C12 H12B 111.3 . .
H12A C12 H12B 109.2 . .
C12 C13 C14 104.1(10) . .
C12 C13 H13A 110.9 . .
C14 C13 H13A 110.9 . .
C12 C13 H13B 110.9 . .
C14 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
O4 C14 C13 105.5(9) . .
O4 C14 H14A 110.6 . .
C13 C14 H14A 110.6 . .
O4 C14 H14B 110.6 . .
C13 C14 H14B 110.6 . .
H14A C14 H14B 108.8 . .
O5 C15 C16 106.6(8) . .
O5 C15 H15A 110.4 . .
C16 C15 H15A 110.4 . .
O5 C15 H15B 110.4 . .
C16 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C17 C16 C15 100.2(8) . .
C17 C16 H16A 111.7 . .
C15 C16 H16A 111.7 . .
C17 C16 H16B 111.7 . .
C15 C16 H16B 111.7 . .
H16A C16 H16B 109.5 . .
C18 C17 C16 104.4(8) . .
C18 C17 H17A 110.9 . .
C16 C17 H17A 110.9 . .
C18 C17 H17B 110.9 . .
C16 C17 H17B 110.9 . .
H17A C17 H17B 108.9 . .
O5 C18 C17 104.6(8) . .
O5 C18 H18A 110.8 . .
C17 C18 H18A 110.8 . .
O5 C18 H18B 110.8 . .
C17 C18 H18B 110.8 . .
H18A C18 H18B 108.9 . .
Al1 C19 H19A 109.5 . .
Al1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Al1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Al1 C20 H20A 109.5 . .
Al1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Al1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Al1 C21 H21A 109.5 . .
Al1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Al1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Al1 C22 H22A 109.5 . .
Al1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Al1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C20 2.000(11) .
Al1 C22 2.000(11) .
Al1 C19 2.012(11) .
Al1 C21 2.015(12) .
Ca1 O1 2.259(7) .
Ca1 O1 2.289(7) 2_646
Ca1 O3 2.366(7) .
Ca1 O5 2.381(7) .
Ca1 O4 2.389(7) .
Ca1 O2 2.411(7) .
Ca1 C1 3.094(13) 2_646
Ca1 Ca1 3.574(4) 2_646
O1 C1 1.310(14) .
O1 Ca1 2.289(7) 2_646
C1 C2 1.297(17) .
C1 Ca1 3.094(13) 2_646
C1 H1A 0.9500 .
C2 H2A 0.9500 .
C2 H2B 0.9500 .
O2 C3 1.444(13) .
O2 C6 1.449(13) .
O3 C10 1.430(12) .
O3 C7 1.543(12) .
C3 C4 1.462(18) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O4 C11 1.428(15) .
O4 C14 1.450(13) .
C4 C5 1.41(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O5 C18 1.463(12) .
O5 C15 1.469(12) .
C5 C6 1.501(17) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.461(15) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.504(15) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.503(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.45(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.447(19) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.518(15) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.515(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.515(16) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.475(15) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
O1 Ca1 O1 C1 -161.3(15) 2_646 .
O3 Ca1 O1 C1 -67.4(14) . .
O5 Ca1 O1 C1 109.6(14) . .
O4 Ca1 O1 C1 23.0(14) . .
O2 Ca1 O1 C1 -14(3) . .
C1 Ca1 O1 C1 -166.5(11) 2_646 .
Ca1 Ca1 O1 C1 -161.3(15) 2_646 .
O1 Ca1 O1 Ca1 0.0 2_646 2_646
O3 Ca1 O1 Ca1 93.9(3) . 2_646
O5 Ca1 O1 Ca1 -89.1(3) . 2_646
O4 Ca1 O1 Ca1 -175.7(3) . 2_646
O2 Ca1 O1 Ca1 147(2) . 2_646
C1 Ca1 O1 Ca1 -5.2(4) 2_646 2_646
Ca1 O1 C1 C2 -152.0(12) . .
Ca1 O1 C1 C2 48(2) 2_646 .
Ca1 O1 C1 Ca1 159.7(16) . 2_646
O1 Ca1 O2 C3 138(2) . .
O1 Ca1 O2 C3 -75.9(9) 2_646 .
O3 Ca1 O2 C3 -168.3(9) . .
O5 Ca1 O2 C3 13.7(9) . .
O4 Ca1 O2 C3 100.6(9) . .
C1 Ca1 O2 C3 -69.3(10) 2_646 .
Ca1 Ca1 O2 C3 -80.2(10) 2_646 .
O1 Ca1 O2 C6 -51(3) . .
O1 Ca1 O2 C6 94.8(9) 2_646 .
O3 Ca1 O2 C6 2.3(9) . .
O5 Ca1 O2 C6 -175.6(9) . .
O4 Ca1 O2 C6 -88.7(9) . .
C1 Ca1 O2 C6 101.4(9) 2_646 .
Ca1 Ca1 O2 C6 90.4(9) 2_646 .
O1 Ca1 O3 C10 86.3(8) . .
O1 Ca1 O3 C10 162.8(8) 2_646 .
O5 Ca1 O3 C10 -76.6(17) . .
O4 Ca1 O3 C10 -5.3(8) . .
O2 Ca1 O3 C10 -88.3(8) . .
C1 Ca1 O3 C10 -175.1(8) 2_646 .
Ca1 Ca1 O3 C10 124.8(8) 2_646 .
O1 Ca1 O3 C7 -99.7(6) . .
O1 Ca1 O3 C7 -23.2(6) 2_646 .
O5 Ca1 O3 C7 97.3(15) . .
O4 Ca1 O3 C7 168.7(6) . .
O2 Ca1 O3 C7 85.7(6) . .
C1 Ca1 O3 C7 -1.2(7) 2_646 .
Ca1 Ca1 O3 C7 -61.2(6) 2_646 .
C6 O2 C3 C4 15.9(17) . .
Ca1 O2 C3 C4 -171.9(12) . .
O1 Ca1 O4 C11 2.9(14) . .
O1 Ca1 O4 C11 -16(2) 2_646 .
O3 Ca1 O4 C11 94.8(13) . .
O5 Ca1 O4 C11 -94.9(14) . .
O2 Ca1 O4 C11 178.8(14) . .
C1 Ca1 O4 C11 -132.9(19) 2_646 .
Ca1 Ca1 O4 C11 -0.6(14) 2_646 .
O1 Ca1 O4 C14 172.6(8) . .
O1 Ca1 O4 C14 153.3(11) 2_646 .
O3 Ca1 O4 C14 -95.5(8) . .
O5 Ca1 O4 C14 74.8(8) . .
O2 Ca1 O4 C14 -11.5(8) . .
C1 Ca1 O4 C14 37(2) 2_646 .
Ca1 Ca1 O4 C14 169.1(7) 2_646 .
O2 C3 C4 C5 -1(2) . .
O1 Ca1 O5 C18 100.3(7) . .
O1 Ca1 O5 C18 23.8(7) 2_646 .
O3 Ca1 O5 C18 -96.9(16) . .
O4 Ca1 O5 C18 -168.7(7) . .
O2 Ca1 O5 C18 -85.4(7) . .
C1 Ca1 O5 C18 2.9(7) 2_646 .
Ca1 Ca1 O5 C18 61.6(7) 2_646 .
O1 Ca1 O5 C15 -80.0(7) . .
O1 Ca1 O5 C15 -156.4(7) 2_646 .
O3 Ca1 O5 C15 82.8(16) . .
O4 Ca1 O5 C15 11.1(7) . .
O2 Ca1 O5 C15 94.3(7) . .
C1 Ca1 O5 C15 -177.3(7) 2_646 .
Ca1 Ca1 O5 C15 -118.7(7) 2_646 .
C3 C4 C5 C6 -13(2) . .
C3 O2 C6 C5 -24.1(14) . .
Ca1 O2 C6 C5 163.8(9) . .
C4 C5 C6 O2 23(2) . .
C10 O3 C7 C8 -2.9(10) . .
Ca1 O3 C7 C8 -178.0(6) . .
O3 C7 C8 C9 26.2(10) . .
C7 C8 C9 C10 -39.1(11) . .
C7 O3 C10 C9 -21.7(10) . .
Ca1 O3 C10 C9 153.0(7) . .
C8 C9 C10 O3 37.4(11) . .
C14 O4 C11 C12 -21.7(18) . .
Ca1 O4 C11 C12 149.9(10) . .
O4 C11 C12 C13 36.4(19) . .
C11 C12 C13 C14 -35.6(16) . .
C11 O4 C14 C13 -1.4(15) . .
Ca1 O4 C14 C13 -172.6(7) . .
C12 C13 C14 O4 23.5(14) . .
C18 O5 C15 C16 -8.4(11) . .
Ca1 O5 C15 C16 171.9(6) . .
O5 C15 C16 C17 29.3(11) . .
C15 C16 C17 C18 -39.9(11) . .
C15 O5 C18 C17 -17.1(10) . .
Ca1 O5 C18 C17 162.7(6) . .
C16 C17 C18 O5 36.0(11) . .
