#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503228.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_4503228
loop_
_publ_author_name
'Neogi, Subhadip'
'Navarro, Jorge A. R.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Variation of Structures of Coordination Polymers of Ca(II), Sr(II), and
 Ba(II) with a Tripodal Ligand: Synthesis, Structural, and Gas Adsorption
 Studies
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1554
_journal_paper_doi               10.1021/cg700822y
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C27 H39 Ca N O16'
_chemical_formula_sum            'C27 H39 Ca N O16'
_chemical_formula_weight         673.67
_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                104.64(5)
_cell_angle_beta                 114.11(5)
_cell_angle_gamma                94.68(5)
_cell_formula_units_Z            2
_cell_length_a                   10.900(5)
_cell_length_b                   12.738(5)
_cell_length_c                   12.821(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1537.3(14)
_computing_cell_refinement       SAINT6.45(Bruker,2003)
_computing_data_collection       SMART5.628(Bruker,2003)
_computing_data_reduction        SAINT6.45(Bruker,2003)
_computing_molecular_graphics    Diamond2.1
_computing_structure_refinement  SHELXL-97(Sheldrick,1997)
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  BrukerSMARTAPEX
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focussealedtube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10313
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS2.10(Bruker2003)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    assigned
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0729
_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)+(0.1225P)²+5.2016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                4953
_reflns_number_total             7333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700822y-file002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '100(1)K' was changed to
'100.0(10)' - the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic 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_cell_volume        1537.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503228
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
Ca1 Ca 0.09350(9) -0.09588(8) 0.58535(8) 0.0185(2) Uani 1 1 d .
O1 O -0.3694(3) -0.5857(3) 0.6529(3) 0.0222(7) Uani 1 1 d .
O2 O -0.1030(4) -0.1610(3) 0.5878(4) 0.0310(9) Uani 1 1 d .
O3 O -0.3052(4) -0.1223(3) 0.5630(3) 0.0265(8) Uani 1 1 d .
O4 O -0.1691(4) -0.5416(3) 0.9545(3) 0.0260(8) Uani 1 1 d .
O5 O -0.1419(4) -0.0473(3) 1.2304(3) 0.0332(9) Uani 1 1 d .
O6 O -0.0334(3) -0.1006(3) 1.3890(3) 0.0231(7) Uani 1 1 d .
O7 O -0.5465(4) -0.6072(3) 0.8231(3) 0.0255(7) Uani 1 1 d .
O8 O -0.8781(4) -0.2921(3) 0.5485(3) 0.0287(8) Uani 1 1 d .
O9 O -0.2517(4) 0.1714(3) 1.2731(3) 0.0292(8) Uani 1 1 d .
OW1 O 0.2749(4) -0.0284(3) 0.5502(3) 0.0310(8) Uani 1 1 d .
H1W1 H 0.2753 0.0130 0.5211 0.037 Uiso 1 1 d .
H2W1 H 0.3481 -0.0401 0.5744 0.037 Uiso 1 1 d .
OW2 O -0.4496(4) -0.0216(3) 0.6686(4) 0.0352(9) Uani 1 1 d .
H1W2 H -0.3550 -0.0062 0.6503 0.042 Uiso 1 1 d .
H2W2 H -0.4113 -0.0404 0.7367 0.042 Uiso 1 1 d .
OW3 O -0.4789(6) -0.0600(5) 0.8522(5) 0.0681(16) Uani 1 1 d .
H1W3 H -0.4313 -0.1050 0.9111 0.082 Uiso 1 1 d .
OW4 O -0.5920(5) 0.1114(4) 0.9420(4) 0.0477(11) Uani 1 1 d .
H1W4 H -0.5763 0.0472 0.8873 0.057 Uiso 1 1 d .
H2W4 H -0.6399 0.1355 0.8896 0.057 Uiso 1 1 d .
OW5 O -0.233(3) 0.1490(10) 1.0575(14) 0.335(14) Uani 1 1 d .
OW6 O -0.073(2) -0.0393(15) 0.8983(9) 0.211(8) Uani 1 1 d .
OW7 O 0.080(3) -0.048(2) 0.988(3) 0.299(12) Uani 1 1 d .
N1 N -0.3535(4) -0.7248(3) 0.7842(4) 0.0214(8) Uani 1 1 d .
C1 C -0.3680(5) -0.7672(4) 0.6578(4) 0.0229(10) Uani 1 1 d .
H1A H -0.3243 -0.8301 0.6496 0.027 Uiso 1 1 calc R
H1B H -0.4644 -0.7909 0.6004 0.027 Uiso 1 1 calc R
C2 C -0.3004(5) -0.6746(4) 0.6338(5) 0.0254(10) Uani 1 1 d .
H2A H -0.2031 -0.6522 0.6887 0.030 Uiso 1 1 calc R
H2B H -0.3114 -0.6972 0.5518 0.030 Uiso 1 1 calc R
C3 C -0.3231(5) -0.4865(4) 0.6456(4) 0.0214(9) Uani 1 1 d .
C4 C -0.4071(5) -0.4098(4) 0.6434(4) 0.0236(10) Uani 1 1 d .
H4 H -0.4872 -0.4260 0.6511 0.028 Uiso 1 1 calc R
C5 C -0.3707(5) -0.3096(4) 0.6299(4) 0.0223(9) Uani 1 1 d .
H5 H -0.4277 -0.2588 0.6271 0.027 Uiso 1 1 calc R
C6 C -0.2496(5) -0.2832(4) 0.6201(4) 0.0218(9) Uani 1 1 d .
C7 C -0.1643(5) -0.3574(4) 0.6288(5) 0.0244(10) Uani 1 1 d .
H7 H -0.0811 -0.3390 0.6268 0.029 Uiso 1 1 calc R
C8 C -0.1999(5) -0.4598(4) 0.6405(5) 0.0259(10) Uani 1 1 d .
H8 H -0.1417 -0.5098 0.6450 0.031 Uiso 1 1 calc R
C9 C -0.2159(5) -0.1804(4) 0.5903(4) 0.0218(9) Uani 1 1 d .
C10 C -0.2178(5) -0.7337(4) 0.8758(4) 0.0268(10) Uani 1 1 d .
H10A H -0.1503 -0.7318 0.8447 0.032 Uiso 1 1 calc R
H10B H -0.2273 -0.8036 0.8917 0.032 Uiso 1 1 calc R
C11 C -0.1699(5) -0.6384(4) 0.9911(4) 0.0257(10) Uani 1 1 d .
H11A H -0.2326 -0.6423 1.0268 0.031 Uiso 1 1 calc R
H11B H -0.0787 -0.6391 1.0489 0.031 Uiso 1 1 calc R
C12 C -0.1417(5) -0.4401(4) 1.0394(4) 0.0220(9) Uani 1 1 d .
C13 C -0.1694(5) -0.3528(4) 0.9926(4) 0.0259(10) Uani 1 1 d .
H13 H -0.2004 -0.3640 0.9107 0.031 Uiso 1 1 calc R
C14 C -0.1497(5) -0.2483(4) 1.0713(5) 0.0259(10) Uani 1 1 d .
H14 H -0.1699 -0.1896 1.0408 0.031 Uiso 1 1 calc R
C15 C -0.1004(5) -0.2294(4) 1.1951(4) 0.0218(9) Uani 1 1 d .
C16 C -0.0703(5) -0.3184(4) 1.2385(5) 0.0239(10) Uani 1 1 d .
H16 H -0.0347 -0.3070 1.3208 0.029 Uiso 1 1 calc R
C17 C -0.0924(5) -0.4242(4) 1.1613(4) 0.0224(10) Uani 1 1 d .
H17 H -0.0742 -0.4834 1.1913 0.027 Uiso 1 1 calc R
C18 C -0.0894(5) -0.1187(4) 1.2768(4) 0.0219(9) Uani 1 1 d .
C19 C -0.4728(5) -0.7748(4) 0.7983(5) 0.0245(10) Uani 1 1 d .
H19A H -0.4465 -0.7641 0.8829 0.029 Uiso 1 1 calc R
H19B H -0.4993 -0.8539 0.7561 0.029 Uiso 1 1 calc R
C20 C -0.5920(5) -0.7208(4) 0.7482(5) 0.0264(11) Uani 1 1 d .
H20A H -0.6151 -0.7260 0.6653 0.032 Uiso 1 1 calc R
H20B H -0.6721 -0.7559 0.7515 0.032 Uiso 1 1 calc R
C21 C -0.6165(5) -0.5300(4) 0.7792(4) 0.0236(10) Uani 1 1 d .
C22 C -0.7317(5) -0.5562(4) 0.6707(4) 0.0215(9) Uani 1 1 d .
H22 H -0.7704 -0.6297 0.6228 0.026 Uiso 1 1 calc R
C23 C -0.7894(5) -0.4698(4) 0.6340(5) 0.0264(10) Uani 1 1 d .
H23 H -0.8675 -0.4868 0.5609 0.032 Uiso 1 1 calc R
C24 C -0.7335(5) -0.3608(4) 0.7030(4) 0.0228(10) Uani 1 1 d .
C25 C -0.6194(5) -0.3371(4) 0.8156(5) 0.0257(10) Uani 1 1 d .
H25 H -0.5821 -0.2639 0.8651 0.031 Uiso 1 1 calc R
C26 C -0.5625(5) -0.4211(4) 0.8532(5) 0.0264(10) Uani 1 1 d .
H26 H -0.4877 -0.4048 0.9283 0.032 Uiso 1 1 calc R
C27 C -0.7919(5) -0.2700(4) 0.6549(4) 0.0215(9) Uani 1 1 d .
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
O2 Ca1 O6 88.72(14) . 1_554
O2 Ca1 OW1 170.48(14) . .
O6 Ca1 OW1 81.77(13) 1_554 .
O2 Ca1 O9 99.95(14) . 2_557
O6 Ca1 O9 149.52(13) 1_554 2_557
OW1 Ca1 O9 88.52(13) . 2_557
O2 Ca1 O5 86.56(15) . 2_557
O6 Ca1 O5 128.98(13) 1_554 2_557
OW1 Ca1 O5 99.15(14) . 2_557
O9 Ca1 O5 80.99(13) 2_557 2_557
O2 Ca1 O8 85.04(13) . 1_655
O6 Ca1 O8 99.15(12) 1_554 1_655
OW1 Ca1 O8 96.74(13) . 1_655
O9 Ca1 O8 53.24(12) 2_557 1_655
O5 Ca1 O8 130.86(12) 2_557 1_655
O2 Ca1 O6 89.26(12) . 2_557
O6 Ca1 O6 77.39(12) 1_554 2_557
OW1 Ca1 O6 88.35(12) . 2_557
O9 Ca1 O6 131.39(12) 2_557 2_557
O5 Ca1 O6 51.80(11) 2_557 2_557
O8 Ca1 O6 173.42(12) 1_655 2_557
O2 Ca1 C27 91.28(14) . 1_655
O6 Ca1 C27 124.92(13) 1_554 1_655
OW1 Ca1 C27 94.42(13) . 1_655
O9 Ca1 C27 26.97(13) 2_557 1_655
O5 Ca1 C27 105.96(14) 2_557 1_655
O8 Ca1 C27 26.34(13) 1_655 1_655
O6 Ca1 C27 157.68(13) 2_557 1_655
O2 Ca1 C18 87.75(14) . 2_557
O6 Ca1 C18 103.33(13) 1_554 2_557
OW1 Ca1 C18 94.11(14) . 2_557
O9 Ca1 C18 106.15(13) 2_557 2_557
O5 Ca1 C18 25.77(13) 2_557 2_557
O8 Ca1 C18 156.21(13) 1_655 2_557
O6 Ca1 C18 26.03(12) 2_557 2_557
C27 Ca1 C18 131.71(14) 1_655 2_557
O2 Ca1 Ca1 88.73(10) . 2_556
O6 Ca1 Ca1 41.55(8) 1_554 2_556
OW1 Ca1 Ca1 83.94(9) . 2_556
O9 Ca1 Ca1 165.11(10) 2_557 2_556
O5 Ca1 Ca1 87.54(10) 2_557 2_556
O8 Ca1 Ca1 140.41(9) 1_655 2_556
O6 Ca1 Ca1 35.84(7) 2_557 2_556
C27 Ca1 Ca1 166.48(11) 1_655 2_556
C18 Ca1 Ca1 61.81(10) 2_557 2_556
C3 O1 C2 118.3(4) . .
C9 O2 Ca1 169.9(3) . .
C12 O4 C11 117.9(4) . .
C18 O5 Ca1 97.8(3) . 2_557
C18 O6 Ca1 168.0(3) . 1_556
C18 O6 Ca1 88.4(3) . 2_557
Ca1 O6 Ca1 102.61(12) 1_556 2_557
C21 O7 C20 118.1(4) . .
C27 O8 Ca1 90.6(3) . 1_455
C27 O9 Ca1 93.9(3) 2_457 2_557
OW7 OW6 OW7 89.3(11) . 2_557
OW6 OW7 OW6 90.7(11) . 2_557
C19 N1 C10 112.6(4) . .
C19 N1 C1 113.3(4) . .
C10 N1 C1 111.8(4) . .
C2 C1 N1 108.0(4) . .
O1 C2 C1 105.0(4) . .
O1 C3 C8 123.9(4) . .
O1 C3 C4 116.0(4) . .
C8 C3 C4 120.1(4) . .
C5 C4 C3 119.5(4) . .
C4 C5 C6 121.1(4) . .
C7 C6 C5 118.6(4) . .
C7 C6 C9 119.1(4) . .
C5 C6 C9 122.1(4) . .
C6 C7 C8 121.3(5) . .
C3 C8 C7 119.3(4) . .
O2 C9 O3 123.4(4) . .
O2 C9 C6 117.8(4) . .
O3 C9 C6 118.7(4) . .
N1 C10 C11 109.8(4) . .
O4 C11 C10 104.3(4) . .
O4 C12 C17 124.0(4) . .
O4 C12 C13 114.6(4) . .
C17 C12 C13 121.4(4) . .
C14 C13 C12 118.4(5) . .
C13 C14 C15 121.6(5) . .
C16 C15 C14 118.1(4) . .
C16 C15 C18 121.1(4) . .
C14 C15 C18 120.7(4) . .
C17 C16 C15 121.4(5) . .
C12 C17 C16 119.1(5) . .
O5 C18 O6 122.0(4) . .
O5 C18 C15 118.4(4) . .
O6 C18 C15 119.5(4) . .
O5 C18 Ca1 56.5(3) . 2_557
O6 C18 Ca1 65.5(3) . 2_557
C15 C18 Ca1 174.2(3) . 2_557
N1 C19 C20 109.7(4) . .
O7 C20 C19 105.3(4) . .
C22 C21 C26 120.8(5) . .
C22 C21 O7 124.1(4) . .
C26 C21 O7 115.1(4) . .
C21 C22 C23 118.6(4) . .
C24 C23 C22 121.6(5) . .
C23 C24 C25 118.4(4) . .
C23 C24 C27 119.7(4) . .
C25 C24 C27 121.9(4) . .
C26 C25 C24 120.5(5) . .
C25 C26 C21 120.0(5) . .
O8 C27 O9 122.0(4) . 2_457
O8 C27 C24 120.5(4) . .
O9 C27 C24 117.5(4) 2_457 .
O8 C27 Ca1 63.1(3) . 1_455
O9 C27 Ca1 59.2(2) 2_457 1_455
C24 C27 Ca1 174.2(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.249(4) .
Ca1 O6 2.307(4) 1_554
Ca1 OW1 2.344(4) .
Ca1 O9 2.406(4) 2_557
Ca1 O5 2.415(4) 2_557
Ca1 O8 2.492(4) 1_655
Ca1 O6 2.613(4) 2_557
Ca1 C27 2.796(5) 1_655
Ca1 C18 2.870(5) 2_557
Ca1 Ca1 3.844(2) 2_556
O1 C3 1.362(5) .
O1 C2 1.434(6) .
O2 C9 1.249(6) .
O3 C9 1.261(6) .
O4 C12 1.380(6) .
O4 C11 1.427(6) .
O5 C18 1.259(6) .
O5 Ca1 2.415(4) 2_557
O6 C18 1.260(6) .
O6 Ca1 2.307(4) 1_556
O6 Ca1 2.613(4) 2_557
O7 C21 1.385(6) .
O7 C20 1.433(6) .
O8 C27 1.240(6) .
O8 Ca1 2.492(4) 1_455
O9 C27 1.271(6) 2_457
O9 Ca1 2.406(4) 2_557
OW6 OW7 1.62(2) .
OW6 OW7 1.63(2) 2_557
OW7 OW6 1.63(2) 2_557
N1 C19 1.498(6) .
N1 C10 1.502(6) .
N1 C1 1.509(6) .
C1 C2 1.502(7) .
C3 C8 1.389(7) .
C3 C4 1.390(7) .
C4 C5 1.379(6) .
C5 C6 1.398(7) .
C6 C7 1.373(7) .
C6 C9 1.512(7) .
C7 C8 1.392(7) .
C10 C11 1.513(7) .
C12 C17 1.381(7) .
C12 C13 1.391(7) .
C13 C14 1.390(7) .
C14 C15 1.398(7) .
C15 C16 1.391(7) .
C15 C18 1.491(7) .
C16 C17 1.390(7) .
C18 Ca1 2.870(5) 2_557
C19 C20 1.504(7) .
C21 C22 1.375(7) .
C21 C26 1.384(7) .
C22 C23 1.400(7) .
C23 C24 1.372(7) .
C24 C25 1.405(7) .
C24 C27 1.511(6) .
C25 C26 1.373(7) .
C27 O9 1.271(6) 2_457
C27 Ca1 2.796(5) 1_455
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
O6 Ca1 O2 C9 -74(2) 1_554 .
OW1 Ca1 O2 C9 -73(2) . .
O9 Ca1 O2 C9 135(2) 2_557 .
O5 Ca1 O2 C9 55(2) 2_557 .
O8 Ca1 O2 C9 -174(2) 1_655 .
O6 Ca1 O2 C9 3(2) 2_557 .
C27 Ca1 O2 C9 161(2) 1_655 .
C18 Ca1 O2 C9 29(2) 2_557 .
Ca1 Ca1 O2 C9 -33(2) 2_556 .
OW7 OW6 OW7 OW6 0.000(2) 2_557 2_557
C19 N1 C1 C2 147.0(4) . .
C10 N1 C1 C2 -84.4(5) . .
C3 O1 C2 C1 175.6(4) . .
N1 C1 C2 O1 -57.5(5) . .
C2 O1 C3 C8 -11.2(7) . .
C2 O1 C3 C4 169.0(4) . .
O1 C3 C4 C5 -176.7(4) . .
C8 C3 C4 C5 3.4(7) . .
C3 C4 C5 C6 -1.0(7) . .
C4 C5 C6 C7 -2.4(7) . .
C4 C5 C6 C9 172.5(4) . .
C5 C6 C7 C8 3.4(7) . .
C9 C6 C7 C8 -171.6(5) . .
O1 C3 C8 C7 177.7(4) . .
C4 C3 C8 C7 -2.4(7) . .
C6 C7 C8 C3 -1.1(8) . .
Ca1 O2 C9 O3 21(2) . .
Ca1 O2 C9 C6 -163.2(18) . .
C7 C6 C9 O2 -7.8(7) . .
C5 C6 C9 O2 177.4(5) . .
C7 C6 C9 O3 168.5(5) . .
C5 C6 C9 O3 -6.3(7) . .
C19 N1 C10 C11 -84.3(5) . .
C1 N1 C10 C11 146.7(4) . .
C12 O4 C11 C10 174.0(4) . .
N1 C10 C11 O4 -55.6(5) . .
C11 O4 C12 C17 11.5(7) . .
C11 O4 C12 C13 -167.7(4) . .
O4 C12 C13 C14 177.6(4) . .
C17 C12 C13 C14 -1.6(7) . .
C12 C13 C14 C15 1.4(7) . .
C13 C14 C15 C16 0.3(7) . .
C13 C14 C15 C18 -175.7(5) . .
C14 C15 C16 C17 -2.0(7) . .
C18 C15 C16 C17 174.0(4) . .
O4 C12 C17 C16 -179.1(4) . .
C13 C12 C17 C16 0.1(7) . .
C15 C16 C17 C12 1.8(7) . .
Ca1 O5 C18 O6 -0.3(5) 2_557 .
Ca1 O5 C18 C15 176.8(4) 2_557 .
Ca1 O6 C18 O5 -156.7(13) 1_556 .
Ca1 O6 C18 O5 0.3(5) 2_557 .
Ca1 O6 C18 C15 26.2(18) 1_556 .
Ca1 O6 C18 C15 -176.8(4) 2_557 .
Ca1 O6 C18 Ca1 -157.0(15) 1_556 2_557
C16 C15 C18 O5 -166.8(4) . .
C14 C15 C18 O5 9.1(7) . .
C16 C15 C18 O6 10.4(7) . .
C14 C15 C18 O6 -173.7(4) . .
C16 C15 C18 Ca1 -139(3) . 2_557
C14 C15 C18 Ca1 37(3) . 2_557
C10 N1 C19 C20 154.3(4) . .
C1 N1 C19 C20 -77.6(5) . .
C21 O7 C20 C19 161.1(4) . .
N1 C19 C20 O7 -64.4(5) . .
C20 O7 C21 C22 3.7(7) . .
C20 O7 C21 C26 -176.5(4) . .
C26 C21 C22 C23 3.0(7) . .
O7 C21 C22 C23 -177.1(4) . .
C21 C22 C23 C24 0.3(7) . .
C22 C23 C24 C25 -3.0(7) . .
C22 C23 C24 C27 174.8(4) . .
C23 C24 C25 C26 2.4(7) . .
C27 C24 C25 C26 -175.3(5) . .
C24 C25 C26 C21 0.8(8) . .
C22 C21 C26 C25 -3.6(7) . .
O7 C21 C26 C25 176.5(4) . .
Ca1 O8 C27 O9 -5.9(5) 1_455 2_457
Ca1 O8 C27 C24 174.8(4) 1_455 .
C23 C24 C27 O8 -9.0(7) . .
C25 C24 C27 O8 168.7(5) . .
C23 C24 C27 O9 171.7(4) . 2_457
C25 C24 C27 O9 -10.6(7) . 2_457
C23 C24 C27 Ca1 118(3) . 1_455
C25 C24 C27 Ca1 -64(4) . 1_455
