#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031529.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_7031529
loop_
_publ_author_name
'Loh, Claas'
'Seupel, Susanne'
'Koch, Alexander'
'Görls, Helmar'
'Krieck, Sven'
'Westerhausen, Matthias'
_publ_section_title
;
 Strong intramolecular calcium-π interactions with aryl substituents -
 requirements and limitations.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14440
_journal_page_last               14449
_journal_paper_doi               10.1039/c4dt00949e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H76 Ca N6 O2, C4 H8 O'
_chemical_formula_sum            'C56 H84 Ca N6 O3'
_chemical_formula_weight         929.37
_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                99.978(2)
_cell_angle_beta                 105.794(2)
_cell_angle_gamma                109.907(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4797(4)
_cell_length_b                   13.3686(4)
_cell_length_c                   13.6570(5)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.69
_cell_volume                     1496.72(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8979
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1508P)²+1.2499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                4949
_reflns_number_total             5742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00949e2.cif
_cod_data_source_block           FO5366
_cod_depositor_comments
'Adding full bibliography for 7031525--7031529.cif.'
_cod_original_cell_volume        1496.72(9)
_cod_database_code               7031529
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.0000 0.0000 0.0000 0.0373(3) Uani 1 2 d S . .
O1 O 0.2501(3) 0.00058(19) 0.0933(2) 0.0590(6) Uani 1 1 d . B .
N1 N -0.1341(3) -0.20406(17) -0.05107(17) 0.0356(5) Uani 1 1 d . . .
N2 N -0.3108(3) -0.38663(18) -0.14888(18) 0.0390(5) Uani 1 1 d . . .
N3 N -0.1294(3) -0.10396(19) 0.10344(19) 0.0431(6) Uani 1 1 d . . .
C1 C -0.1949(3) -0.2948(2) -0.1385(2) 0.0336(6) Uani 1 1 d . . .
C2 C -0.1135(3) -0.2700(2) -0.2213(2) 0.0410(6) Uani 1 1 d . . .
C3 C -0.1766(5) -0.1951(3) -0.2769(3) 0.0589(9) Uani 1 1 d . . .
H3A H -0.2905 -0.2357 -0.3179 0.088 Uiso 1 1 calc R . .
H3B H -0.1196 -0.1729 -0.3240 0.088 Uiso 1 1 calc R . .
H3C H -0.1594 -0.1294 -0.2238 0.088 Uiso 1 1 calc R . .
C4 C -0.1443(5) -0.3734(3) -0.3076(3) 0.0643(10) Uani 1 1 d . . .
H4A H -0.2582 -0.4113 -0.3493 0.096 Uiso 1 1 calc R . .
H4B H -0.1086 -0.4233 -0.2742 0.096 Uiso 1 1 calc R . .
H4C H -0.0854 -0.3510 -0.3537 0.096 Uiso 1 1 calc R . .
C5 C 0.0673(4) -0.2092(3) -0.1651(3) 0.0555(8) Uani 1 1 d . . .
H5A H 0.1182 -0.1992 -0.2176 0.083 Uiso 1 1 calc R . .
H5B H 0.1065 -0.2525 -0.1236 0.083 Uiso 1 1 calc R . .
H5C H 0.0926 -0.1370 -0.1184 0.083 Uiso 1 1 calc R . .
C6 C -0.1783(3) -0.2075(2) 0.0368(2) 0.0344(6) Uani 1 1 d . . .
C7 C -0.2590(4) -0.3011(2) 0.0662(2) 0.0443(7) Uani 1 1 d . . .
H7A H -0.2933 -0.3734 0.0218 0.053 Uiso 1 1 calc R . .
C8 C -0.2872(4) -0.2855(3) 0.1607(3) 0.0523(8) Uani 1 1 d . . .
H8A H -0.3397 -0.3476 0.1808 0.063 Uiso 1 1 calc R . .
C9 C -0.2389(5) -0.1794(3) 0.2260(3) 0.0568(9) Uani 1 1 d . . .
H9A H -0.2586 -0.1677 0.2900 0.068 Uiso 1 1 calc R . .
C10 C -0.1614(4) -0.0923(3) 0.1937(3) 0.0538(8) Uani 1 1 d . . .
H10A H -0.1285 -0.0198 0.2372 0.065 Uiso 1 1 calc R . .
C11 C -0.3953(3) -0.4848(2) -0.2338(2) 0.0369(6) Uani 1 1 d . . .
C12 C -0.3478(3) -0.5741(2) -0.2337(2) 0.0415(6) Uani 1 1 d . . .
C13 C -0.4396(4) -0.6729(2) -0.3168(3) 0.0507(8) Uani 1 1 d . . .
H13A H -0.4084 -0.7326 -0.3182 0.061 Uiso 1 1 calc R . .
C14 C -0.5748(4) -0.6850(3) -0.3968(3) 0.0546(8) Uani 1 1 d . . .
H14A H -0.6324 -0.7511 -0.4535 0.066 Uiso 1 1 calc R . .
C15 C -0.6251(4) -0.5996(3) -0.3931(2) 0.0522(8) Uani 1 1 d . . .
H15A H -0.7198 -0.6092 -0.4463 0.063 Uiso 1 1 calc R . .
C16 C -0.5381(3) -0.4988(2) -0.3117(2) 0.0418(6) Uani 1 1 d . . .
C17 C -0.2062(4) -0.5646(3) -0.1423(3) 0.0538(8) Uani 1 1 d . . .
H17A H -0.1349 -0.4845 -0.1094 0.065 Uiso 1 1 calc R . .
C18 C -0.1057(5) -0.6233(4) -0.1769(4) 0.0801(13) Uani 1 1 d . . .
H18A H -0.0693 -0.5941 -0.2300 0.120 Uiso 1 1 calc R . .
H18B H -0.1711 -0.7027 -0.2068 0.120 Uiso 1 1 calc R . .
H18C H -0.0135 -0.6101 -0.1156 0.120 Uiso 1 1 calc R . .
C19 C -0.2645(5) -0.6079(3) -0.0572(3) 0.0698(11) Uani 1 1 d . . .
H19A H -0.3159 -0.5637 -0.0303 0.105 Uiso 1 1 calc R . .
H19B H -0.1735 -0.6024 0.0008 0.105 Uiso 1 1 calc R . .
H19C H -0.3409 -0.6851 -0.0884 0.105 Uiso 1 1 calc R . .
C20 C -0.6002(4) -0.4081(3) -0.3041(3) 0.0548(8) Uani 1 1 d . . .
H20A H -0.5045 -0.3363 -0.2747 0.066 Uiso 1 1 calc R . .
C21 C -0.7026(8) -0.4059(5) -0.4100(4) 0.1063(19) Uani 1 1 d . . .
H21A H -0.6423 -0.3988 -0.4574 0.159 Uiso 1 1 calc R . .
H21B H -0.7317 -0.3431 -0.3986 0.159 Uiso 1 1 calc R . .
H21C H -0.7992 -0.4744 -0.4415 0.159 Uiso 1 1 calc R . .
C22 C -0.6844(6) -0.4133(5) -0.2232(5) 0.0913(15) Uani 1 1 d . . .
H22A H -0.6123 -0.4101 -0.1558 0.137 Uiso 1 1 calc R . .
H22B H -0.7801 -0.4822 -0.2491 0.137 Uiso 1 1 calc R . .
H22C H -0.7143 -0.3507 -0.2133 0.137 Uiso 1 1 calc R . .
C23 C 0.2675(6) -0.0837(4) 0.1418(4) 0.0848(14) Uani 1 1 d . . .
H23A H 0.2452 -0.1509 0.0872 0.102 Uiso 0.50 1 calc PR A 1
H23B H 0.1910 -0.1032 0.1786 0.102 Uiso 0.50 1 calc PR A 1
H23C H 0.1941 -0.1584 0.0941 0.102 Uiso 0.50 1 calc PR A 2
H23D H 0.2478 -0.0741 0.2089 0.102 Uiso 0.50 1 calc PR A 2
C24 C 0.4319(11) -0.0407(9) 0.2178(9) 0.078(3) Uani 0.50 1 d P B 1
H24A H 0.4709 -0.0997 0.2208 0.093 Uiso 0.50 1 calc PR B 1
H24B H 0.4407 -0.0045 0.2894 0.093 Uiso 0.50 1 calc PR B 1
C25 C 0.5273(17) 0.0483(14) 0.1666(14) 0.097(4) Uani 0.50 1 d P B 1
H25A H 0.6203 0.1106 0.2218 0.116 Uiso 0.50 1 calc PR B 1
H25B H 0.5633 0.0131 0.1150 0.116 Uiso 0.50 1 calc PR B 1
C24A C 0.4351(18) -0.0647(13) 0.1600(13) 0.111(5) Uiso 0.50 1 d P B 2
H24C H 0.4550 -0.0827 0.0937 0.133 Uiso 0.50 1 calc PR B 2
H24D H 0.4745 -0.1036 0.2081 0.133 Uiso 0.50 1 calc PR B 2
C25A C 0.5083(16) 0.0751(13) 0.2185(12) 0.089(4) Uani 0.50 1 d P B 2
H25C H 0.4769 0.0946 0.2794 0.107 Uiso 0.50 1 calc PR B 2
H25D H 0.6243 0.1142 0.2366 0.107 Uiso 0.50 1 calc PR B 2
C26 C 0.4065(5) 0.0846(4) 0.1150(5) 0.0806(13) Uani 1 1 d . . .
H26A H 0.4207 0.1547 0.1614 0.097 Uiso 0.50 1 calc PR B 1
H26B H 0.4177 0.0971 0.0484 0.097 Uiso 0.50 1 calc PR B 1
H26C H 0.4053 0.1586 0.1248 0.097 Uiso 0.50 1 calc PR B 2
H26D H 0.4465 0.0694 0.0575 0.097 Uiso 0.50 1 calc PR B 2
O1T O 0.0880(16) -0.1674(12) -0.4780(11) 0.167(4) Uiso 0.50 1 d P . .
C1T C 0.1232(16) -0.2108(11) -0.5630(11) 0.111(4) Uiso 0.50 1 d P . .
H1TA H 0.0299 -0.2388 -0.6291 0.134 Uiso 0.50 1 calc PR . .
H1TB H 0.1539 -0.2721 -0.5519 0.134 Uiso 0.50 1 calc PR . .
C2T C 0.2631(18) -0.1150(13) -0.5685(13) 0.130(5) Uiso 0.50 1 d P . .
H2TA H 0.2540 -0.1149 -0.6417 0.156 Uiso 0.50 1 calc PR . .
H2TB H 0.3680 -0.1126 -0.5292 0.156 Uiso 0.50 1 calc PR . .
C3T C 0.225(2) -0.0216(15) -0.5100(13) 0.140(5) Uiso 0.50 1 d P . .
H3TA H 0.3236 0.0461 -0.4714 0.168 Uiso 0.50 1 calc PR . .
H3TB H 0.1495 -0.0037 -0.5611 0.168 Uiso 0.50 1 calc PR . .
C4T C 0.1602(17) -0.0624(12) -0.4423(11) 0.113(4) Uiso 0.50 1 d P . .
H4TA H 0.2447 -0.0416 -0.3729 0.135 Uiso 0.50 1 calc PR . .
H4TB H 0.0841 -0.0306 -0.4324 0.135 Uiso 0.50 1 calc PR . .
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'
N N 0.0061 0.0033 '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'
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
O1 Ca1 O1 180.0 . 2
O1 Ca1 N3 91.75(9) . .
O1 Ca1 N3 88.25(9) 2 .
O1 Ca1 N3 88.25(9) . 2
O1 Ca1 N3 91.75(9) 2 2
N3 Ca1 N3 180.00(7) . 2
O1 Ca1 N1 92.22(8) . .
O1 Ca1 N1 87.78(8) 2 .
N3 Ca1 N1 55.49(7) . .
N3 Ca1 N1 124.51(7) 2 .
O1 Ca1 N1 87.78(8) . 2
O1 Ca1 N1 92.22(8) 2 2
N3 Ca1 N1 124.51(7) . 2
N3 Ca1 N1 55.49(7) 2 2
N1 Ca1 N1 180.0 . 2
O1 Ca1 C6 92.24(8) . .
O1 Ca1 C6 87.76(8) 2 .
N3 Ca1 C6 27.55(7) . .
N3 Ca1 C6 152.45(7) 2 .
N1 Ca1 C6 27.94(7) . .
N1 Ca1 C6 152.06(7) 2 .
O1 Ca1 C6 87.76(8) . 2
O1 Ca1 C6 92.24(8) 2 2
N3 Ca1 C6 152.45(7) . 2
N3 Ca1 C6 27.55(7) 2 2
N1 Ca1 C6 152.06(7) . 2
N1 Ca1 C6 27.94(7) 2 2
C6 Ca1 C6 180.0 . 2
C26 O1 C23 109.0(3) . .
C26 O1 Ca1 126.9(2) . .
C23 O1 Ca1 124.0(2) . .
C1 N1 C6 122.8(2) . .
C1 N1 Ca1 140.04(17) . .
C6 N1 Ca1 95.26(15) . .
C1 N2 C11 130.4(2) . .
C10 N3 C6 120.0(2) . .
C10 N3 Ca1 143.0(2) . .
C6 N3 Ca1 96.97(16) . .
N2 C1 N1 121.8(2) . .
N2 C1 C2 126.3(2) . .
N1 C1 C2 111.8(2) . .
C5 C2 C4 107.0(3) . .
C5 C2 C3 109.0(3) . .
C4 C2 C3 108.0(3) . .
C5 C2 C1 109.8(2) . .
C4 C2 C1 114.7(2) . .
C3 C2 C1 108.3(2) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 N1 112.3(2) . .
N3 C6 C7 118.5(2) . .
N1 C6 C7 129.1(2) . .
N3 C6 Ca1 55.48(13) . .
N1 C6 Ca1 56.80(12) . .
C7 C6 Ca1 173.8(2) . .
C8 C7 C6 119.6(3) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C9 C8 C7 120.6(3) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C10 C9 C8 117.2(3) . .
C10 C9 H9A 121.4 . .
C8 C9 H9A 121.4 . .
N3 C10 C9 123.9(3) . .
N3 C10 H10A 118.0 . .
C9 C10 H10A 118.0 . .
N2 C11 C16 119.5(3) . .
N2 C11 C12 119.8(3) . .
C16 C11 C12 120.2(2) . .
C13 C12 C11 118.4(3) . .
C13 C12 C17 121.0(3) . .
C11 C12 C17 120.5(3) . .
C14 C13 C12 121.6(3) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
C14 C15 C16 121.3(3) . .
C14 C15 H15A 119.4 . .
C16 C15 H15A 119.4 . .
C15 C16 C11 118.7(3) . .
C15 C16 C20 120.9(3) . .
C11 C16 C20 120.3(3) . .
C12 C17 C19 109.8(3) . .
C12 C17 C18 113.7(3) . .
C19 C17 C18 110.9(3) . .
C12 C17 H17A 107.4 . .
C19 C17 H17A 107.4 . .
C18 C17 H17A 107.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C16 114.7(3) . .
C21 C20 C22 112.5(4) . .
C16 C20 C22 109.8(3) . .
C21 C20 H20A 106.5 . .
C16 C20 H20A 106.5 . .
C22 C20 H20A 106.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 C24A 102.5(7) . .
O1 C23 C24 108.6(5) . .
C24A C23 C24 32.2(6) . .
O1 C23 H23A 110.0 . .
C24A C23 H23A 83.4 . .
C24 C23 H23A 110.0 . .
O1 C23 H23B 110.0 . .
C24A C23 H23B 138.2 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.3 . .
O1 C23 H23C 111.3 . .
C24A C23 H23C 111.3 . .
C24 C23 H23C 131.6 . .
H23A C23 H23C 29.5 . .
H23B C23 H23C 80.8 . .
O1 C23 H23D 111.3 . .
C24A C23 H23D 111.3 . .
C24 C23 H23D 79.9 . .
H23A C23 H23D 131.3 . .
H23B C23 H23D 32.0 . .
H23C C23 H23D 109.2 . .
C23 C24 C25 101.1(8) . .
C23 C24 H24A 111.5 . .
C25 C24 H24A 111.6 . .
C23 C24 H24B 111.5 . .
C25 C24 H24B 111.5 . .
H24A C24 H24B 109.4 . .
C26 C25 C24 102.5(9) . .
C26 C25 H25A 111.3 . .
C24 C25 H25A 111.3 . .
C26 C25 H25B 111.3 . .
C24 C25 H25B 111.3 . .
H25A C25 H25B 109.2 . .
C23 C24A C25A 94.5(10) . .
C23 C24A H24C 112.8 . .
C25A C24A H24C 112.8 . .
C23 C24A H24D 112.8 . .
C25A C24A H24D 112.8 . .
H24C C24A H24D 110.3 . .
C26 C25A C24A 88.7(9) . .
C26 C25A H25C 113.9 . .
C24A C25A H25C 113.9 . .
C26 C25A H25D 113.9 . .
C24A C25A H25D 113.9 . .
H25C C25A H25D 111.1 . .
O1 C26 C25 109.1(7) . .
O1 C26 C25A 102.7(6) . .
C25 C26 C25A 32.2(6) . .
O1 C26 H26A 109.9 . .
C25 C26 H26A 109.9 . .
C25A C26 H26A 83.5 . .
O1 C26 H26B 109.9 . .
C25 C26 H26B 109.9 . .
C25A C26 H26B 138.2 . .
H26A C26 H26B 108.3 . .
O1 C26 H26C 111.2 . .
C25 C26 H26C 131.2 . .
C25A C26 H26C 111.2 . .
H26A C26 H26C 29.4 . .
H26B C26 H26C 80.8 . .
O1 C26 H26D 111.2 . .
C25 C26 H26D 79.8 . .
C25A C26 H26D 111.2 . .
H26A C26 H26D 131.3 . .
H26B C26 H26D 32.1 . .
H26C C26 H26D 109.1 . .
C4T O1T C1T 112.7(14) . .
O1T C1T C2T 105.9(12) . .
O1T C1T H1TA 110.6 . .
C2T C1T H1TA 110.6 . .
O1T C1T H1TB 110.6 . .
C2T C1T H1TB 110.6 . .
H1TA C1T H1TB 108.7 . .
C1T C2T C3T 94.8(12) . .
C1T C2T H2TA 112.8 . .
C3T C2T H2TA 112.8 . .
C1T C2T H2TB 112.8 . .
C3T C2T H2TB 112.8 . .
H2TA C2T H2TB 110.2 . .
C4T C3T C2T 105.9(14) . .
C4T C3T H3TA 110.6 . .
C2T C3T H3TA 110.5 . .
C4T C3T H3TB 110.6 . .
C2T C3T H3TB 110.5 . .
H3TA C3T H3TB 108.7 . .
O1T C4T C3T 110.2(14) . .
O1T C4T H4TA 109.6 . .
C3T C4T H4TA 109.6 . .
O1T C4T H4TB 109.6 . .
C3T C4T H4TB 109.6 . .
H4TA C4T H4TB 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.363(2) .
Ca1 O1 2.363(2) 2
Ca1 N3 2.428(2) .
Ca1 N3 2.428(2) 2
Ca1 N1 2.458(2) .
Ca1 N1 2.458(2) 2
Ca1 C6 2.925(3) .
Ca1 C6 2.925(3) 2
O1 C26 1.435(4) .
O1 C23 1.436(5) .
N1 C1 1.370(3) .
N1 C6 1.376(3) .
N2 C1 1.292(3) .
N2 C11 1.400(3) .
N3 C10 1.344(4) .
N3 C6 1.363(3) .
C1 C2 1.554(4) .
C2 C5 1.518(4) .
C2 C4 1.535(4) .
C2 C3 1.537(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 C7 1.415(4) .
C7 C8 1.383(4) .
C7 H7A 0.9400 .
C8 C9 1.384(5) .
C8 H8A 0.9400 .
C9 C10 1.364(5) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C16 1.405(4) .
C11 C12 1.412(4) .
C12 C13 1.396(4) .
C12 C17 1.515(4) .
C13 C14 1.377(5) .
C13 H13A 0.9400 .
C14 C15 1.378(5) .
C14 H14A 0.9400 .
C15 C16 1.398(4) .
C15 H15A 0.9400 .
C16 C20 1.518(5) .
C17 C19 1.534(5) .
C17 C18 1.539(5) .
C17 H17A 0.9900 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 C21 1.517(6) .
C20 C22 1.527(6) .
C20 H20A 0.9900 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 C24A 1.463(15) .
C23 C24 1.463(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C23 H23D 0.9800 .
C24 C25 1.619(19) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 C26 1.449(16) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C24A C25A 1.71(2) .
C24A H24C 0.9800 .
C24A H24D 0.9800 .
C25A C26 1.532(15) .
C25A H25C 0.9800 .
C25A H25D 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
O1T C4T 1.266(17) .
O1T C1T 1.380(17) .
C1T C2T 1.528(19) .
C1T H1TA 0.9800 .
C1T H1TB 0.9800 .
C2T C3T 1.56(2) .
C2T H2TA 0.9800 .
C2T H2TB 0.9800 .
C3T C4T 1.337(19) .
C3T H3TA 0.9800 .
C3T H3TB 0.9800 .
C4T H4TA 0.9800 .
C4T H4TB 0.9800 .
