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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100739.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_4100739
loop_
_publ_author_name
'He, Xuyang'
'Allan, John F.'
'Noll, Bruce C.'
'Henderson, Kenneth W.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051050c
_journal_year                    2005
_chemical_formula_moiety
'C51 H75 O9 Ca2, C18 H54 N3 Si6 Ca, 1.40(C4 H8 O), 0.30(C6 H14)'
_chemical_formula_sum            'C76.4 H144.39 Ca3 N3 O10.39 Si6'
_chemical_formula_weight         1560.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.381(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1186(3)
_cell_length_b                   17.4676(3)
_cell_length_c                   24.4576(4)
_cell_measurement_temperature    100(2)
_cell_volume                     9192.9(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.127
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C76.40 H144.39 Ca3 N3 O10.39 Si6'
_cod_database_code               4100739
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.09110(3) 0.73025(4) 0.31377(3) 0.02140(18) Uani 1 1 d . . .
Ca2 Ca 0.22108(3) 0.73203(4) 0.27852(3) 0.02129(18) Uani 1 1 d . . .
Ca3 Ca 0.69733(4) 0.72272(5) 0.47752(3) 0.0354(2) Uani 1 1 d . . .
N1 N 0.66760(14) 0.62519(18) 0.41352(12) 0.0311(8) Uani 1 1 d . . .
N2 N 0.79709(13) 0.77117(18) 0.48891(12) 0.0274(7) Uani 1 1 d . . .
N3 N 0.62772(14) 0.76922(19) 0.52659(13) 0.0335(8) Uani 1 1 d . . .
O1 O 0.19168(11) 0.71628(14) 0.36319(9) 0.0243(6) Uani 1 1 d . . .
O2 O 0.13837(10) 0.81976(13) 0.26928(9) 0.0231(6) Uani 1 1 d . . .
O3 O 0.13155(11) 0.65432(14) 0.25358(9) 0.0249(6) Uani 1 1 d . . .
O4 O 0.04379(11) 0.62038(15) 0.34548(10) 0.0304(6) Uani 1 1 d . . .
O5 O 0.06238(12) 0.80587(15) 0.38824(10) 0.0315(6) Uani 1 1 d . . .
O6 O -0.01258(11) 0.76511(15) 0.26602(10) 0.0320(6) Uani 1 1 d . B .
O7 O 0.31291(11) 0.65718(14) 0.31114(9) 0.0278(6) Uani 1 1 d . . .
O8 O 0.29610(11) 0.83423(14) 0.29691(10) 0.0278(6) Uani 1 1 d . . .
O9 O 0.24598(11) 0.72209(15) 0.18838(9) 0.0293(6) Uani 1 1 d . . .
Si1 Si 0.64094(5) 0.54578(7) 0.43939(5) 0.0358(3) Uani 1 1 d . . .
Si2 Si 0.67361(5) 0.64241(7) 0.34723(4) 0.0327(3) Uani 1 1 d . . .
Si3 Si 0.85505(5) 0.70828(7) 0.49400(5) 0.0398(3) Uani 1 1 d . . .
Si4 Si 0.80473(5) 0.86717(6) 0.49121(4) 0.0299(3) Uani 1 1 d . . .
Si5 Si 0.65715(5) 0.77689(7) 0.59637(5) 0.0380(3) Uani 1 1 d . . .
Si6 Si 0.55444(5) 0.78819(7) 0.49078(5) 0.0370(3) Uani 1 1 d . . .
C1 C 0.22504(16) 0.7142(2) 0.41704(14) 0.0223(8) Uani 1 1 d . . .
C2 C 0.22408(17) 0.6555(2) 0.45182(14) 0.0258(9) Uani 1 1 d . . .
H2 H 0.2469 0.6611 0.4896 0.031 Uiso 1 1 calc R . .
C3 C 0.19027(18) 0.5821(2) 0.43628(15) 0.0314(9) Uani 1 1 d . . .
H3A H 0.1592 0.5886 0.4009 0.047 Uiso 1 1 calc R . .
H3B H 0.1695 0.5672 0.4660 0.047 Uiso 1 1 calc R . .
H3C H 0.2198 0.5421 0.4318 0.047 Uiso 1 1 calc R . .
C4 C 0.26305(16) 0.7841(2) 0.43646(14) 0.0233(9) Uani 1 1 d . . .
C5 C 0.24408(18) 0.8549(2) 0.41377(16) 0.0299(9) Uani 1 1 d . . .
H5 H 0.2072 0.8587 0.3849 0.036 Uiso 1 1 calc R . .
C6 C 0.27790(18) 0.9207(2) 0.43232(17) 0.0355(10) Uani 1 1 d . . .
H6 H 0.2634 0.9690 0.4168 0.043 Uiso 1 1 calc R . .
C7 C 0.33248(19) 0.9162(2) 0.47314(16) 0.0360(10) Uani 1 1 d . . .
H7 H 0.3559 0.9611 0.4857 0.043 Uiso 1 1 calc R . .
C8 C 0.35257(18) 0.8453(2) 0.49559(16) 0.0334(10) Uani 1 1 d . . .
H8 H 0.3899 0.8416 0.5239 0.040 Uiso 1 1 calc R . .
C9 C 0.31886(16) 0.7803(2) 0.47722(14) 0.0254(9) Uani 1 1 d . . .
H9 H 0.3338 0.7320 0.4925 0.030 Uiso 1 1 calc R . .
C10 C 0.12770(16) 0.8828(2) 0.23725(14) 0.0225(8) Uani 1 1 d . . .
C11 C 0.11733(17) 0.9527(2) 0.25559(15) 0.0317(10) Uani 1 1 d . . .
H11 H 0.1092 0.9929 0.2287 0.038 Uiso 1 1 calc R . .
C12 C 0.1175(2) 0.9722(3) 0.31431(16) 0.0450(11) Uani 1 1 d . . .
H12A H 0.1197 0.9251 0.3365 0.068 Uiso 1 1 calc R . .
H12B H 0.0794 1.0001 0.3154 0.068 Uiso 1 1 calc R . .
H12C H 0.1537 1.0044 0.3300 0.068 Uiso 1 1 calc R . .
C13 C 0.12631(16) 0.8717(2) 0.17628(14) 0.0243(9) Uani 1 1 d . . .
C14 C 0.10793(17) 0.8016(2) 0.15043(15) 0.0292(9) Uani 1 1 d . . .
H14 H 0.0977 0.7606 0.1722 0.035 Uiso 1 1 calc R . .
C15 C 0.10432(18) 0.7906(3) 0.09333(15) 0.0379(11) Uani 1 1 d . . .
H15 H 0.0905 0.7429 0.0763 0.045 Uiso 1 1 calc R . .
C16 C 0.1209(2) 0.8490(3) 0.06152(16) 0.0433(12) Uani 1 1 d . . .
H16 H 0.1186 0.8414 0.0226 0.052 Uiso 1 1 calc R . .
C17 C 0.14046(19) 0.9178(3) 0.08634(16) 0.0393(11) Uani 1 1 d . . .
H17 H 0.1521 0.9578 0.0645 0.047 Uiso 1 1 calc R . .
C18 C 0.14358(17) 0.9298(2) 0.14337(15) 0.0304(9) Uani 1 1 d . . .
H18 H 0.1575 0.9777 0.1600 0.036 Uiso 1 1 calc R . .
C19 C 0.12119(17) 0.5905(2) 0.22224(14) 0.0265(9) Uani 1 1 d . . .
C20 C 0.06939(18) 0.5775(2) 0.18204(16) 0.0352(10) Uani 1 1 d . . .
H20 H 0.0671 0.5302 0.1624 0.042 Uiso 1 1 calc R . .
C21 C 0.0156(2) 0.6298(3) 0.16544(18) 0.0473(12) Uani 1 1 d . . .
H21A H 0.0197 0.6718 0.1927 0.071 Uiso 1 1 calc R . .
H21B H -0.0229 0.6016 0.1646 0.071 Uiso 1 1 calc R . .
H21C H 0.0144 0.6508 0.1280 0.071 Uiso 1 1 calc R . .
C22 C 0.17083(17) 0.5317(2) 0.23596(15) 0.0268(9) Uani 1 1 d . . .
C23 C 0.20483(17) 0.5225(2) 0.29124(15) 0.0284(9) Uani 1 1 d . . .
H23 H 0.1974 0.5561 0.3195 0.034 Uiso 1 1 calc R . .
C24 C 0.24904(19) 0.4656(2) 0.30587(17) 0.0367(10) Uani 1 1 d . . .
H24 H 0.2710 0.4599 0.3439 0.044 Uiso 1 1 calc R . .
C25 C 0.2614(2) 0.4169(3) 0.26495(19) 0.0453(12) Uani 1 1 d . . .
H25 H 0.2916 0.3776 0.2748 0.054 Uiso 1 1 calc R . .
C26 C 0.2293(2) 0.4263(3) 0.20982(19) 0.0497(13) Uani 1 1 d . . .
H26 H 0.2384 0.3941 0.1814 0.060 Uiso 1 1 calc R . .
C27 C 0.1844(2) 0.4818(2) 0.19563(16) 0.0405(11) Uani 1 1 d . . .
H27 H 0.1620 0.4863 0.1576 0.049 Uiso 1 1 calc R . .
C28 C 0.0388(2) 0.5436(2) 0.32210(16) 0.0370(10) Uani 1 1 d . . .
H28A H 0.0771 0.5297 0.3101 0.044 Uiso 1 1 calc R . .
H28B H 0.0031 0.5401 0.2892 0.044 Uiso 1 1 calc R . .
C29 C 0.0294(2) 0.4916(2) 0.36861(16) 0.0380(10) Uani 1 1 d . . .
H29A H 0.0695 0.4708 0.3901 0.046 Uiso 1 1 calc R . .
H29B H 0.0014 0.4485 0.3535 0.046 Uiso 1 1 calc R . .
C30 C 0.0003(3) 0.5432(3) 0.4049(2) 0.0691(17) Uani 1 1 d . . .
H30A H -0.0456 0.5419 0.3925 0.083 Uiso 1 1 calc R . .
H30B H 0.0125 0.5271 0.4447 0.083 Uiso 1 1 calc R . .
C31 C 0.0237(3) 0.6195(3) 0.3980(2) 0.0609(15) Uani 1 1 d . . .
H31A H 0.0590 0.6318 0.4298 0.073 Uiso 1 1 calc R . .
H31B H -0.0094 0.6580 0.3969 0.073 Uiso 1 1 calc R . .
C32 C 0.0906(2) 0.8016(3) 0.44774(16) 0.0407(11) Uani 1 1 d . . .
H32A H 0.1326 0.7785 0.4541 0.049 Uiso 1 1 calc R . .
H32B H 0.0649 0.7703 0.4673 0.049 Uiso 1 1 calc R . .
C33 C 0.0947(2) 0.8815(3) 0.46861(19) 0.0575(14) Uani 1 1 d . . .
H33A H 0.1342 0.9056 0.4654 0.069 Uiso 1 1 calc R . .
H33B H 0.0917 0.8834 0.5083 0.069 Uiso 1 1 calc R . .
C34 C 0.0384(2) 0.9219(2) 0.42989(17) 0.0424(11) Uani 1 1 d . . .
H34A H 0.0057 0.9327 0.4504 0.051 Uiso 1 1 calc R . .
H34B H 0.0513 0.9706 0.4152 0.051 Uiso 1 1 calc R . .
C35 C 0.01556(19) 0.8654(2) 0.38257(18) 0.0416(11) Uani 1 1 d . . .
H35A H -0.0248 0.8432 0.3854 0.050 Uiso 1 1 calc R . .
H35B H 0.0100 0.8911 0.3457 0.050 Uiso 1 1 calc R . .
C36 C -0.02855(18) 0.8268(2) 0.22523(17) 0.0363(10) Uani 1 1 d . B .
H36A H -0.0203 0.8116 0.1887 0.044 Uiso 1 1 calc R . .
H36B H -0.0043 0.8735 0.2387 0.044 Uiso 1 1 calc R . .
C37 C -0.0972(2) 0.8406(3) 0.2197(2) 0.0612(14) Uani 1 1 d . . .
H37A H -0.1047 0.8953 0.2265 0.073 Uiso 1 1 calc R A 1
H37B H -0.1207 0.8272 0.1813 0.073 Uiso 1 1 calc R A 1
C38 C -0.1185(8) 0.7917(17) 0.2622(14) 0.054(8) Uani 0.30(2) 1 d P B 1
H38A H -0.1607 0.7709 0.2470 0.065 Uiso 0.30(2) 1 calc PR B 1
H38B H -0.1181 0.8205 0.2971 0.065 Uiso 0.30(2) 1 calc PR B 1
C38' C -0.1204(3) 0.7605(6) 0.2268(6) 0.052(3) Uani 0.70(2) 1 d P B 2
H38C H -0.1603 0.7617 0.2386 0.062 Uiso 0.70(2) 1 calc PR B 2
H38D H -0.1258 0.7306 0.1916 0.062 Uiso 0.70(2) 1 calc PR B 2
C39 C -0.06921(18) 0.7280(3) 0.27226(19) 0.0474(12) Uani 1 1 d . . .
H39A H -0.0639 0.7062 0.3104 0.057 Uiso 1 1 calc R B 1
H39B H -0.0812 0.6864 0.2443 0.057 Uiso 1 1 calc R B 1
C40 C 0.35330(18) 0.6319(3) 0.27521(15) 0.0375(11) Uani 1 1 d . . .
H40A H 0.3604 0.6739 0.2502 0.045 Uiso 1 1 calc R . .
H40B H 0.3349 0.5878 0.2519 0.045 Uiso 1 1 calc R . .
C41 C 0.41341(19) 0.6093(3) 0.31558(17) 0.0471(12) Uani 1 1 d . . .
H41A H 0.4362 0.5705 0.2988 0.057 Uiso 1 1 calc R . .
H41B H 0.4406 0.6543 0.3272 0.057 Uiso 1 1 calc R . .
C42 C 0.39079(19) 0.5766(3) 0.36437(17) 0.0442(12) Uani 1 1 d . . .
H42A H 0.3771 0.5228 0.3571 0.053 Uiso 1 1 calc R . .
H42B H 0.4236 0.5789 0.3995 0.053 Uiso 1 1 calc R . .
C43 C 0.33698(17) 0.6278(2) 0.36757(15) 0.0321(10) Uani 1 1 d . . .
H43A H 0.3045 0.5985 0.3804 0.038 Uiso 1 1 calc R . .
H43B H 0.3510 0.6703 0.3942 0.038 Uiso 1 1 calc R . .
C44 C 0.35906(17) 0.8296(2) 0.33247(16) 0.0339(10) Uani 1 1 d . . .
H44A H 0.3845 0.7933 0.3163 0.041 Uiso 1 1 calc R . .
H44B H 0.3579 0.8119 0.3707 0.041 Uiso 1 1 calc R . .
C45 C 0.38607(19) 0.9092(2) 0.33484(17) 0.0388(10) Uani 1 1 d . . .
H45A H 0.4308 0.9077 0.3348 0.047 Uiso 1 1 calc R . .
H45B H 0.3807 0.9371 0.3687 0.047 Uiso 1 1 calc R . .
C46 C 0.34826(17) 0.9462(2) 0.28133(16) 0.0350(10) Uani 1 1 d . . .
H46A H 0.3477 1.0027 0.2847 0.042 Uiso 1 1 calc R . .
H46B H 0.3645 0.9321 0.2482 0.042 Uiso 1 1 calc R . .
C47 C 0.28461(17) 0.9122(2) 0.27796(16) 0.0319(9) Uani 1 1 d . . .
H47A H 0.2625 0.9406 0.3025 0.038 Uiso 1 1 calc R . .
H47B H 0.2593 0.9137 0.2389 0.038 Uiso 1 1 calc R . .
C48 C 0.27870(18) 0.7800(2) 0.16402(15) 0.0324(10) Uani 1 1 d . . .
H48A H 0.3149 0.7995 0.1924 0.039 Uiso 1 1 calc R . .
H48B H 0.2508 0.8235 0.1497 0.039 Uiso 1 1 calc R . .
C49 C 0.2996(2) 0.7410(2) 0.11669(16) 0.0383(11) Uani 1 1 d . . .
H49A H 0.3393 0.7135 0.1305 0.046 Uiso 1 1 calc R . .
H49B H 0.3044 0.7782 0.0874 0.046 Uiso 1 1 calc R . .
C50 C 0.2470(2) 0.6861(3) 0.09473(16) 0.0447(12) Uani 1 1 d . . .
H50A H 0.2610 0.6423 0.0751 0.054 Uiso 1 1 calc R . .
H50B H 0.2119 0.7120 0.0688 0.054 Uiso 1 1 calc R . .
C51 C 0.22869(19) 0.6601(2) 0.14820(15) 0.0374(10) Uani 1 1 d . . .
H51A H 0.1834 0.6503 0.1407 0.045 Uiso 1 1 calc R . .
H51B H 0.2510 0.6125 0.1628 0.045 Uiso 1 1 calc R . .
C52 C 0.6573(2) 0.5528(3) 0.51825(16) 0.0442(11) Uani 1 1 d . . .
H52A H 0.7021 0.5583 0.5335 0.066 Uiso 1 1 calc R . .
H52B H 0.6426 0.5063 0.5335 0.066 Uiso 1 1 calc R . .
H52C H 0.6357 0.5974 0.5289 0.066 Uiso 1 1 calc R . .
C53 C 0.55491(18) 0.5317(3) 0.4155(2) 0.0520(13) Uani 1 1 d . . .
H53A H 0.5334 0.5749 0.4282 0.078 Uiso 1 1 calc R . .
H53B H 0.5431 0.4841 0.4315 0.078 Uiso 1 1 calc R . .
H53C H 0.5433 0.5288 0.3744 0.078 Uiso 1 1 calc R . .
C54 C 0.6776(2) 0.4543(2) 0.42263(19) 0.0484(12) Uani 1 1 d . . .
H54A H 0.6720 0.4497 0.3818 0.073 Uiso 1 1 calc R . .
H54B H 0.6579 0.4107 0.4368 0.073 Uiso 1 1 calc R . .
H54C H 0.7221 0.4549 0.4406 0.073 Uiso 1 1 calc R . .
C55 C 0.6009(2) 0.6229(3) 0.29238(17) 0.0506(12) Uani 1 1 d . . .
H55A H 0.5922 0.5678 0.2910 0.076 Uiso 1 1 calc R . .
H55B H 0.6063 0.6401 0.2557 0.076 Uiso 1 1 calc R . .
H55C H 0.5661 0.6505 0.3018 0.076 Uiso 1 1 calc R . .
C56 C 0.7370(2) 0.5863(3) 0.32615(17) 0.0444(11) Uani 1 1 d . . .
H56A H 0.7766 0.5960 0.3530 0.067 Uiso 1 1 calc R . .
H56B H 0.7402 0.6020 0.2885 0.067 Uiso 1 1 calc R . .
H56C H 0.7272 0.5315 0.3260 0.067 Uiso 1 1 calc R . .
C57 C 0.6930(2) 0.7462(2) 0.33970(16) 0.0401(11) Uani 1 1 d . . .
H57A H 0.6593 0.7782 0.3469 0.060 Uiso 1 1 calc R . .
H57B H 0.6980 0.7556 0.3015 0.060 Uiso 1 1 calc R . .
H57C H 0.7317 0.7587 0.3668 0.060 Uiso 1 1 calc R . .
C58 C 0.8288(2) 0.6092(2) 0.50724(19) 0.0457(12) Uani 1 1 d . . .
H58A H 0.8158 0.6083 0.5430 0.069 Uiso 1 1 calc R . .
H58B H 0.8631 0.5731 0.5090 0.069 Uiso 1 1 calc R . .
H58C H 0.7936 0.5944 0.4767 0.069 Uiso 1 1 calc R . .
C59 C 0.8834(3) 0.7011(3) 0.4274(3) 0.086(2) Uani 1 1 d . . .
H59A H 0.8479 0.7030 0.3949 0.129 Uiso 1 1 calc R . .
H59B H 0.9057 0.6526 0.4270 0.129 Uiso 1 1 calc R . .
H59C H 0.9115 0.7439 0.4254 0.129 Uiso 1 1 calc R . .
C60 C 0.9249(2) 0.7277(3) 0.5515(3) 0.090(2) Uani 1 1 d . . .
H60A H 0.9431 0.7770 0.5448 0.135 Uiso 1 1 calc R . .
H60B H 0.9556 0.6870 0.5524 0.135 Uiso 1 1 calc R . .
H60C H 0.9128 0.7293 0.5876 0.135 Uiso 1 1 calc R . .
C61 C 0.8624(2) 0.9050(3) 0.45223(18) 0.0458(11) Uani 1 1 d . . .
H61A H 0.9045 0.8897 0.4719 0.069 Uiso 1 1 calc R . .
H61B H 0.8598 0.9610 0.4504 0.069 Uiso 1 1 calc R . .
H61C H 0.8531 0.8840 0.4140 0.069 Uiso 1 1 calc R . .
C62 C 0.83160(19) 0.9062(2) 0.56420(16) 0.0391(11) Uani 1 1 d . . .
H62A H 0.8016 0.8925 0.5864 0.059 Uiso 1 1 calc R . .
H62B H 0.8350 0.9620 0.5626 0.059 Uiso 1 1 calc R . .
H62C H 0.8723 0.8844 0.5818 0.059 Uiso 1 1 calc R . .
C63 C 0.7285(2) 0.9138(3) 0.45985(17) 0.0452(11) Uani 1 1 d . . .
H63A H 0.7151 0.8996 0.4201 0.068 Uiso 1 1 calc R . .
H63B H 0.7330 0.9695 0.4631 0.068 Uiso 1 1 calc R . .
H63C H 0.6973 0.8967 0.4799 0.068 Uiso 1 1 calc R . .
C64 C 0.73533(19) 0.7287(3) 0.61489(17) 0.0442(11) Uani 1 1 d . . .
H64A H 0.7304 0.6740 0.6060 0.066 Uiso 1 1 calc R . .
H64B H 0.7536 0.7351 0.6551 0.066 Uiso 1 1 calc R . .
H64C H 0.7627 0.7519 0.5932 0.066 Uiso 1 1 calc R . .
C65 C 0.6692(2) 0.8779(3) 0.62244(19) 0.0580(14) Uani 1 1 d . . .
H65A H 0.6934 0.9059 0.6001 0.087 Uiso 1 1 calc R . .
H65B H 0.6917 0.8778 0.6620 0.087 Uiso 1 1 calc R . .
H65C H 0.6288 0.9029 0.6189 0.087 Uiso 1 1 calc R . .
C66 C 0.6091(2) 0.7310(3) 0.64151(19) 0.0604(14) Uani 1 1 d . . .
H66A H 0.5684 0.7560 0.6347 0.091 Uiso 1 1 calc R . .
H66B H 0.6303 0.7367 0.6812 0.091 Uiso 1 1 calc R . .
H66C H 0.6037 0.6765 0.6322 0.091 Uiso 1 1 calc R . .
C67 C 0.5260(2) 0.8870(3) 0.5038(2) 0.0484(12) Uani 1 1 d . . .
H67A H 0.5235 0.8914 0.5431 0.073 Uiso 1 1 calc R . .
H67B H 0.4847 0.8954 0.4793 0.073 Uiso 1 1 calc R . .
H67C H 0.5550 0.9254 0.4956 0.073 Uiso 1 1 calc R . .
C68 C 0.4951(2) 0.7183(3) 0.5045(2) 0.0537(13) Uani 1 1 d . . .
H68A H 0.5097 0.6660 0.5012 0.080 Uiso 1 1 calc R . .
H68B H 0.4557 0.7262 0.4769 0.080 Uiso 1 1 calc R . .
H68C H 0.4888 0.7264 0.5424 0.080 Uiso 1 1 calc R . .
C69 C 0.5501(2) 0.7825(3) 0.41309(18) 0.0493(12) Uani 1 1 d . . .
H69A H 0.5783 0.8203 0.4030 0.074 Uiso 1 1 calc R . .
H69B H 0.5075 0.7932 0.3923 0.074 Uiso 1 1 calc R . .
H69C H 0.5621 0.7311 0.4036 0.074 Uiso 1 1 calc R . .
O1S O 0.4005(3) 0.5969(4) 0.1690(3) 0.108(2) Uani 0.697(4) 1 d P C 1
C1S C 0.4592(3) 0.6153(5) 0.1634(3) 0.065(2) Uani 0.697(4) 1 d P C 1
C2S C 0.4916(4) 0.5544(6) 0.1574(4) 0.086(3) Uani 0.697(4) 1 d P C 1
C3S C 0.4391(4) 0.5104(6) 0.1197(4) 0.086(3) Uani 0.697(4) 1 d P C 1
C4S C 0.3910(5) 0.5310(5) 0.1386(3) 0.079(3) Uani 0.697(4) 1 d P C 1
O2S O 0.5574(3) 0.3052(4) 0.2795(3) 0.106(2) Uani 0.697(4) 1 d P C 1
C5S C 0.4966(6) 0.2888(8) 0.2463(4) 0.126(5) Uani 0.697(4) 1 d P C 1
C6S C 0.4595(3) 0.3665(5) 0.2474(4) 0.063(2) Uani 0.697(4) 1 d P C 1
C7S C 0.4949(5) 0.3987(6) 0.2940(4) 0.083(3) Uani 0.697(4) 1 d P C 1
C8S C 0.5435(4) 0.3484(5) 0.3189(4) 0.075(3) Uani 0.697(4) 1 d P C 1
C9S C 0.4078(6) 0.4685(8) 0.1875(5) 0.039(4) Uani 0.303(4) 1 d P C 2
C10S C 0.4683(6) 0.4365(8) 0.2172(6) 0.039(4) Uani 0.303(4) 1 d P C 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.286(2) . ?
Ca1 O2 2.291(2) . ?
Ca1 O3 2.310(2) . ?
Ca1 O6 2.399(2) . ?
Ca1 O4 2.399(3) . ?
Ca1 O5 2.450(2) . ?
Ca1 Ca2 3.1868(10) . ?
Ca2 O1 2.326(2) . ?
Ca2 O2 2.357(2) . ?
Ca2 O3 2.362(2) . ?
Ca2 O7 2.392(2) . ?
Ca2 O9 2.399(2) . ?
Ca2 O8 2.408(3) . ?
Ca3 N1 2.304(3) . ?
Ca3 N3 2.308(3) . ?
Ca3 N2 2.319(3) . ?
N1 Si2 1.684(3) . ?
N1 Si1 1.687(3) . ?
N2 Si3 1.671(3) . ?
N2 Si4 1.685(3) . ?
N3 Si5 1.685(3) . ?
N3 Si6 1.687(3) . ?
O1 C1 1.353(4) . ?
O2 C10 1.340(4) . ?
O3 C19 1.342(4) . ?
O4 C28 1.451(4) . ?
O4 C31 1.454(5) . ?
O5 C32 1.447(4) . ?
O5 C35 1.451(5) . ?
O6 C39 1.449(5) . ?
O6 C36 1.456(4) . ?
O7 C43 1.453(4) . ?
O7 C40 1.459(4) . ?
O8 C47 1.442(4) . ?
O8 C44 1.463(4) . ?
O9 C48 1.450(4) . ?
O9 C51 1.453(4) . ?
Si1 C53 1.873(4) . ?
Si1 C54 1.879(4) . ?
Si1 C52 1.882(4) . ?
Si2 C55 1.872(4) . ?
Si2 C56 1.878(4) . ?
Si2 C57 1.881(4) . ?
Si3 C60 1.865(5) . ?
Si3 C58 1.878(4) . ?
Si3 C59 1.882(5) . ?
Si4 C63 1.870(4) . ?
Si4 C62 1.874(4) . ?
Si4 C61 1.881(4) . ?
Si5 C65 1.874(5) . ?
Si5 C66 1.879(5) . ?
Si5 C64 1.882(4) . ?
Si6 C68 1.879(5) . ?
Si6 C69 1.883(4) . ?
Si6 C67 1.888(4) . ?
C1 C2 1.335(5) . ?
C1 C4 1.496(5) . ?
C2 C3 1.489(5) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.380(5) . ?
C4 C9 1.397(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.339(5) . ?
C10 C13 1.497(5) . ?
C11 C12 1.475(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(5) . ?
C13 C18 1.402(5) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.345(5) . ?
C19 C22 1.484(5) . ?
C20 C21 1.480(6) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.396(5) . ?
C22 C27 1.400(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.508(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.510(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.453(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.481(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.549(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.513(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.503(18) . ?
C37 C38' 1.514(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.54(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38' C39 1.502(9) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.514(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.509(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.505(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.510(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.524(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.505(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.508(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.524(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O1S C4S 1.360(9) . ?
O1S C1S 1.374(9) . ?
C1S C2S 1.311(11) . ?
C2S C3S 1.515(12) . ?
C3S C4S 1.304(11) . ?
O2S C8S 1.315(9) . ?
O2S C5S 1.430(12) . ?
C5S C6S 1.589(15) . ?
C6S C7S 1.348(11) . ?
C7S C8S 1.412(12) . ?
C9S C10S 1.48(2) . ?
