#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/80/2008062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008062
loop_
_publ_author_name
'Poonia, Narinder Singh'
Hundal,Geeta
'Obrai, Sangeeta'
'Hundal, Maninder Singh'
_publ_section_title
(2,5,8,11,14-Pentaoxapentadecane-κ⁵O)bis(2,4,6-trinitrophenolato-O¹,O²)calcium(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              26
_journal_page_last               28
_journal_paper_doi               10.1107/S0108270198005721
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ca (C6 H2 N3 O7)2 (C10 H22 O5)]'
_chemical_formula_moiety         'C22 H26 Ca N6 O19'
_chemical_formula_sum            'C22 H26 Ca N6 O19'
_chemical_formula_weight         718.57
_chemical_name_systematic
'2,5,8,11,14-pentaoxapentadecanecalcium(II) (2,4,6-trinitrophenolate)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.79(3)
_cell_angle_beta                 95.90(3)
_cell_angle_gamma                102.93(3)
_cell_formula_units_Z            2
_cell_length_a                   8.736(2)
_cell_length_b                   9.655(2)
_cell_length_c                   18.773(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1504.4(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XPREP in SHELXTL/PC (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2θ-θ
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4296
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0975P)^2^+0.3048P] where P =
 (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.187
_refine_ls_wR_factor_obs         0.152
_reflns_number_observed          2586
_reflns_number_total             3835
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1081.cif
_cod_data_source_block           capicgly
_cod_original_cell_volume        1504.4(5)
_cod_database_code               2008062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ca 0.70388(13) 0.74448(10) 0.74259(5) 0.0409(3) Uani d . 1 . Ca
O1 0.7411(4) 0.8897(4) 0.6473(2) 0.0565(10) Uani d . 1 . O
O2 0.8821(5) 0.6751(5) 0.6521(2) 0.0778(13) Uani d . 1 . O
O3 0.9761(8) 0.5930(7) 0.5607(3) 0.126(2) Uani d . 1 . O
O4 0.9338(8) 0.7483(7) 0.3367(3) 0.128(2) Uani d . 1 . O
O5 0.8603(6) 0.9443(5) 0.3306(2) 0.0865(14) Uani d . 1 . O
O6 0.7064(9) 1.2027(6) 0.5377(4) 0.141(3) Uani d . 1 . O
O7 0.5761(7) 1.0794(6) 0.6013(3) 0.111(2) Uani d . 1 . O
O8 0.6379(5) 0.7316(4) 0.8620(2) 0.0601(10) Uani d . 1 . O
O9 0.5252(6) 0.4995(5) 0.7565(2) 0.0899(15) Uani d . 1 . O
O10 0.3927(8) 0.3150(6) 0.7851(3) 0.125(2) Uani d . 1 . O
O11 0.1037(7) 0.3392(7) 0.9849(3) 0.112(2) Uani d . 1 . O
O12 0.1667(7) 0.5274(7) 1.0711(3) 0.110(2) Uani d . 1 . O
O13 0.6412(6) 0.8914(6) 1.0696(3) 0.107(2) Uani d . 1 . O
O14 0.6498(7) 0.9640(6) 0.9691(3) 0.112(2) Uani d . 1 . O
O15 0.5186(5) 0.5937(4) 0.6243(2) 0.0649(11) Uani d . 1 . O
O16 0.4351(5) 0.7912(4) 0.7284(2) 0.0700(11) Uani d . 1 . O
O17 0.7005(5) 0.9920(4) 0.7989(2) 0.0650(11) Uani d . 1 . O
O18 0.9603(5) 0.8896(4) 0.8142(2) 0.0718(12) Uani d . 1 . O
O19 0.8807(6) 0.5939(4) 0.7865(2) 0.0722(12) Uani d . 1 . O
N1 0.9064(6) 0.6752(5) 0.5893(3) 0.0585(12) Uani d . 1 . N
N2 0.8834(7) 0.8496(7) 0.3632(3) 0.0739(15) Uani d . 1 . N
N3 0.6758(7) 1.0953(5) 0.5620(3) 0.0672(14) Uani d . 1 . N
N4 0.4499(7) 0.4434(5) 0.7995(3) 0.0661(14) Uani d . 1 . N
N5 0.1820(7) 0.4622(8) 1.0126(4) 0.082(2) Uani d . 1 . N
N6 0.6080(7) 0.8706(6) 1.0034(3) 0.0724(15) Uani d . 1 . N
C1 0.7762(6) 0.8794(5) 0.5843(3) 0.0467(13) Uani d . 1 . C
C2 0.8532(6) 0.7734(5) 0.5489(3) 0.0463(13) Uani d . 1 . C
C3 0.8865(6) 0.7624(6) 0.4780(3) 0.0539(14) Uani d . 1 . C
H3A 0.9348(6) 0.6911(6) 0.4582(3) 0.065 Uiso calc R 1 . H
C4 0.8471(7) 0.8584(6) 0.4371(3) 0.0533(14) Uani d . 1 . C
C5 0.7789(7) 0.9679(6) 0.4666(3) 0.0558(15) Uani d . 1 . C
H5A 0.7575(7) 1.0350(6) 0.4394(3) 0.067 Uiso calc R 1 . H
C6 0.7441(6) 0.9757(6) 0.5357(3) 0.0511(14) Uani d . 1 . C
C7 0.5334(6) 0.6693(6) 0.8938(3) 0.0466(13) Uani d . 1 . C
C8 0.4316(6) 0.5264(5) 0.8677(3) 0.0461(13) Uani d . 1 . C
C9 0.3211(7) 0.4603(6) 0.9052(3) 0.0575(15) Uani d . 1 . C
H9A 0.2599(7) 0.3670(6) 0.8853(3) 0.069 Uiso calc R 1 . H
C10 0.2992(7) 0.5298(7) 0.9717(3) 0.0574(15) Uani d . 1 . C
C11 0.3946(7) 0.6654(6) 1.0027(3) 0.0560(15) Uani d . 1 . C
H11A 0.3825(7) 0.7117(6) 1.0487(3) 0.067 Uiso calc R 1 . H
C12 0.5062(7) 0.7314(6) 0.9660(3) 0.0497(13) Uani d . 1 . C
C13 0.5252(8) 0.4466(6) 0.5935(3) 0.078(2) Uani d . 1 . C
H13A 0.6340(8) 0.4413(6) 0.5961(3) 0.117 Uiso calc R 1 . H
H13B 0.4760(8) 0.4210(6) 0.5434(3) 0.117 Uiso calc R 1 . H
H13C 0.4701(8) 0.3806(6) 0.6206(3) 0.117 Uiso calc R 1 . H
C14 0.3601(8) 0.6083(7) 0.6219(3) 0.073(2) Uani d . 1 . C
H14A 0.3017(8) 0.5428(7) 0.6491(3) 0.088 Uiso calc R 1 . H
H14B 0.3077(8) 0.5834(7) 0.5716(3) 0.088 Uiso calc R 1 . H
C15 0.3616(8) 0.7617(7) 0.6544(3) 0.076(2) Uani d . 1 . C
H15A 0.4207(8) 0.8278(7) 0.6276(3) 0.091 Uiso calc R 1 . H
H15B 0.2541(8) 0.7738(7) 0.6520(3) 0.091 Uiso calc R 1 . H
C16 0.4258(9) 0.9259(9) 0.7710(4) 0.098(2) Uani d . 1 . C
H16A 0.3361(9) 0.9557(9) 0.7490(4) 0.117 Uiso calc R 1 . H
H16B 0.4070(9) 0.9121(9) 0.8197(4) 0.117 Uiso calc R 1 . H
C17 0.5668(10) 1.0385(7) 0.7767(5) 0.098(2) Uani d . 1 . C
H17A 0.5749(10) 1.0663(7) 0.7297(5) 0.118 Uiso calc R 1 . H
H17B 0.5612(10) 1.1229(7) 0.8117(5) 0.118 Uiso calc R 1 . H
C18 0.8498(10) 1.0910(7) 0.8144(5) 0.103(3) Uani d . 1 . C
H18A 0.8421(10) 1.1802(7) 0.8449(5) 0.124 Uiso calc R 1 . H
H18B 0.8840(10) 1.1135(7) 0.7692(5) 0.124 Uiso calc R 1 . H
C19 0.9634(10) 1.0320(8) 0.8510(5) 0.112(3) Uani d . 1 . C
H19A 1.0687(10) 1.0943(8) 0.8539(5) 0.134 Uiso calc R 1 . H
H19B 0.9416(10) 1.0293(8) 0.9004(5) 0.134 Uiso calc R 1 . H
C20 1.0281(8) 0.8113(9) 0.8614(4) 0.089(2) Uani d . 1 . C
H20A 0.9638(8) 0.7952(9) 0.8998(4) 0.107 Uiso calc R 1 . H
H20B 1.1340(8) 0.8664(9) 0.8840(4) 0.107 Uiso calc R 1 . H
C21 1.0353(10) 0.6714(9) 0.8180(5) 0.097(2) Uani d . 1 . C
H21A 1.1008(10) 0.6876(9) 0.7801(5) 0.116 Uiso calc R 1 . H
H21B 1.0820(10) 0.6165(9) 0.8491(5) 0.116 Uiso calc R 1 . H
C22 0.8762(12) 0.4494(8) 0.7511(4) 0.119(3) Uani d . 1 . C
H22A 0.7689(12) 0.3997(8) 0.7303(4) 0.178 Uiso calc R 1 . H
H22B 0.9147(12) 0.3989(8) 0.7862(4) 0.178 Uiso calc R 1 . H
H22C 0.9419(12) 0.4527(8) 0.7132(4) 0.178 Uiso calc R 1 . H
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_publ_flag
O8 Ca O17 74.37(13) y
O8 Ca O1 147.25(13) y
O17 Ca O1 73.41(12) y
O8 Ca O18 81.74(14) y
O17 Ca O18 65.90(15) y
O1 Ca O18 90.41(13) y
O8 Ca O16 79.88(13) y
O17 Ca O16 66.74(14) y
O1 Ca O16 82.23(13) y
O18 Ca O16 132.20(14) y
O8 Ca O19 77.91(13) y
O17 Ca O19 127.1(2) y
O1 Ca O19 127.59(13) y
O18 Ca O19 66.23(15) y
O16 Ca O19 148.13(15) y
O8 Ca O2 144.43(13) y
O17 Ca O2 126.02(14) y
O1 Ca O2 64.10(12) y
O18 Ca O2 82.2(2) y
O16 Ca O2 133.01(14) y
O19 Ca O2 66.57(13) y
O8 Ca O9 64.06(14) y
O17 Ca O9 129.22(14) y
O1 Ca O9 137.52(14) y
O18 Ca O9 130.2(2) y
O16 Ca O9 78.0(2) y
O19 Ca O9 71.8(2) y
O2 Ca O9 104.72(15) y
O8 Ca O15 122.58(14) y
O17 Ca O15 124.22(14) y
O1 Ca O15 72.89(12) y
O18 Ca O15 154.54(14) y
O16 Ca O15 65.73(13) y
O19 Ca O15 108.65(14) y
O2 Ca O15 73.28(15) y
O9 Ca O15 64.74(14) y
C1 O1 Ca 139.8(3) ?
N1 O2 Ca 142.9(3) ?
C7 O8 Ca 141.6(3) ?
N4 O9 Ca 141.7(4) ?
C14 O15 C13 112.0(5) ?
C14 O15 Ca 113.2(3) ?
C13 O15 Ca 121.8(4) ?
C15 O16 C16 115.1(5) ?
C15 O16 Ca 113.4(3) ?
C16 O16 Ca 114.0(4) ?
C17 O17 C18 119.5(5) ?
C17 O17 Ca 116.2(4) ?
C18 O17 Ca 114.6(4) ?
C19 O18 C20 111.7(6) ?
C19 O18 Ca 116.6(4) ?
C20 O18 Ca 112.2(4) ?
C21 O19 C22 111.7(6) ?
C21 O19 Ca 115.2(4) ?
C22 O19 Ca 124.3(5) ?
O3 N1 O2 119.9(5) ?
O3 N1 C2 119.1(5) ?
O2 N1 C2 121.0(5) ?
O4 N2 O5 123.5(5) ?
O4 N2 C4 118.3(5) ?
O5 N2 C4 118.2(5) ?
O6 N3 O7 120.3(6) ?
O6 N3 C6 119.2(5) ?
O7 N3 C6 119.9(5) ?
O10 N4 O9 119.0(5) ?
O10 N4 C8 119.4(5) ?
O9 N4 C8 121.5(5) ?
O12 N5 O11 123.6(7) ?
O12 N5 C10 119.5(7) ?
O11 N5 C10 116.9(7) ?
O14 N6 O13 122.2(6) ?
O14 N6 C12 119.6(5) ?
O13 N6 C12 118.0(6) ?
O1 C1 C2 126.0(5) ?
O1 C1 C6 123.3(5) ?
C2 C1 C6 110.7(5) ?
C3 C2 N1 115.7(5) ?
C3 C2 C1 124.5(5) ?
N1 C2 C1 119.8(5) ?
C4 C3 C2 119.1(5) ?
C3 C4 C5 121.0(5) ?
C3 C4 N2 119.7(5) ?
C5 C4 N2 119.2(5) ?
C6 C5 C4 119.2(5) ?
C5 C6 N3 115.0(5) ?
C5 C6 C1 125.4(5) ?
N3 C6 C1 119.6(5) ?
O8 C7 C8 126.0(5) ?
O8 C7 C12 122.7(5) ?
C8 C7 C12 111.2(5) ?
C9 C8 N4 116.6(5) ?
C9 C8 C7 124.2(5) ?
N4 C8 C7 119.1(5) ?
C8 C9 C10 120.5(5) ?
C9 C10 C11 119.8(5) ?
C9 C10 N5 121.7(6) ?
C11 C10 N5 118.5(6) ?
C12 C11 C10 119.9(5) ?
C11 C12 C7 124.3(5) ?
C11 C12 N6 116.9(5) ?
C7 C12 N6 118.7(5) ?
O15 C14 C15 109.3(5) ?
O16 C15 C14 107.6(5) ?
C17 C16 O16 112.7(6) ?
O17 C17 C16 110.6(6) ?
O17 C18 C19 110.5(6) ?
O18 C19 C18 111.7(6) ?
O18 C20 C21 108.6(6) ?
O19 C21 C20 108.7(6) ?
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
Ca O8 . 2.388(4) y
Ca O17 . 2.451(4) y
Ca O1 . 2.458(4) y
Ca O18 . 2.474(4) y
Ca O16 . 2.485(4) y
Ca O19 . 2.516(4) y
Ca O2 . 2.527(4) y
Ca O9 . 2.597(5) y
Ca O15 . 2.604(4) y
O1 C1 . 1.245(6) ?
O2 N1 . 1.219(5) ?
O3 N1 . 1.195(6) ?
O4 N2 . 1.212(7) ?
O5 N2 . 1.224(6) ?
O6 N3 . 1.189(6) ?
O7 N3 . 1.199(6) ?
O8 C7 . 1.241(6) ?
O9 N4 . 1.215(6) ?
O10 N4 . 1.200(6) ?
O11 N5 . 1.225(7) ?
O12 N5 . 1.206(7) ?
O13 N6 . 1.219(6) ?
O14 N6 . 1.208(6) ?
O15 C14 . 1.420(7) ?
O15 C13 . 1.456(7) ?
O16 C15 . 1.423(7) ?
O16 C16 . 1.431(8) ?
O17 C17 . 1.392(8) ?
O17 C18 . 1.402(8) ?
O18 C19 . 1.423(8) ?
O18 C20 . 1.424(8) ?
O19 C21 . 1.403(9) ?
O19 C22 . 1.430(8) ?
N1 C2 . 1.435(7) ?
N2 C4 . 1.448(7) ?
N3 C6 . 1.452(7) ?
N4 C8 . 1.435(7) ?
N5 C10 . 1.447(8) ?
N6 C12 . 1.452(7) ?
C1 C2 . 1.453(7) ?
C1 C6 . 1.458(7) ?
C2 C3 . 1.383(7) ?
C3 C4 . 1.378(7) ?
C4 C5 . 1.389(7) ?
C5 C6 . 1.355(7) ?
C7 C8 . 1.437(7) ?
C7 C12 . 1.451(7) ?
C8 C9 . 1.360(7) ?
C9 C10 . 1.368(8) ?
C10 C11 . 1.379(8) ?
C11 C12 . 1.357(7) ?
C14 C15 . 1.499(8) ?
C16 C17 . 1.430(10) ?
C18 C19 . 1.424(10) ?
C20 C21 . 1.472(10) ?
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_publ_flag
O8 Ca O1 C1 -179.0(5) ?
O17 Ca O1 C1 170.3(6) ?
O18 Ca O1 C1 105.7(5) ?
O16 Ca O1 C1 -121.7(5) ?
O19 Ca O1 C1 45.9(6) ?
O2 Ca O1 C1 24.5(5) ?
O9 Ca O1 C1 -59.0(6) ?
O15 Ca O1 C1 -54.8(5) ?
O8 Ca O2 N1 173.3(5) ?
O17 Ca O2 N1 -70.3(7) ?
O1 Ca O2 N1 -28.5(6) ?
O18 Ca O2 N1 -122.8(6) ?
O16 Ca O2 N1 20.3(7) ?
O19 Ca O2 N1 169.8(7) ?
O9 Ca O2 N1 107.5(6) ?
O15 Ca O2 N1 50.2(6) ?
O17 Ca O8 C7 122.4(5) ?
O1 Ca O8 C7 111.8(5) ?
O18 Ca O8 C7 -170.4(5) ?
O16 Ca O8 C7 53.9(5) ?
O19 Ca O8 C7 -103.1(5) ?
O2 Ca O8 C7 -106.4(6) ?
O9 Ca O8 C7 -27.6(5) ?
O15 Ca O8 C7 1.5(6) ?
O8 Ca O9 N4 9.2(7) ?
O17 Ca O9 N4 -29.2(8) ?
O1 Ca O9 N4 -139.4(6) ?
O18 Ca O9 N4 60.8(7) ?
O16 Ca O9 N4 -75.2(7) ?
O19 Ca O9 N4 94.3(7) ?
O2 Ca O9 N4 153.1(7) ?
O15 Ca O9 N4 -143.8(7) ?
O8 Ca O15 C14 51.4(4) ?
O17 Ca O15 C14 -41.4(4) ?
O1 Ca O15 C14 -96.6(4) ?
O18 Ca O15 C14 -147.6(4) ?
O16 Ca O15 C14 -7.5(4) ?
O19 Ca O15 C14 138.7(4) ?
O2 Ca O15 C14 -164.0(4) ?
O9 Ca O15 C14 80.3(4) ?
O8 Ca O15 C13 -86.9(4) ?
O17 Ca O15 C13 -179.7(4) ?
O1 Ca O15 C13 125.1(4) ?
O18 Ca O15 C13 74.1(5) ?
O16 Ca O15 C13 -145.8(4) ?
O19 Ca O15 C13 0.4(4) ?
O2 Ca O15 C13 57.8(4) ?
O9 Ca O15 C13 -58.0(4) ?
O8 Ca O16 C15 -158.6(4) ?
O17 Ca O16 C15 124.2(4) ?
O1 Ca O16 C15 49.0(4) ?
O18 Ca O16 C15 132.5(4) ?
O19 Ca O16 C15 -112.2(4) ?
O2 Ca O16 C15 5.9(5) ?
O9 Ca O16 C15 -93.2(4) ?
O15 Ca O16 C15 -25.7(4) ?
O8 Ca O16 C16 67.2(5) ?
O17 Ca O16 C16 -10.0(4) ?
O1 Ca O16 C16 -85.2(5) ?
O18 Ca O16 C16 -1.7(5) ?
O19 Ca O16 C16 113.6(5) ?
O2 Ca O16 C16 -128.3(4) ?
O9 Ca O16 C16 132.6(5) ?
O15 Ca O16 C16 -159.9(5) ?
O8 Ca O17 C17 -102.5(5) ?
O1 Ca O17 C17 71.6(5) ?
O18 Ca O17 C17 169.7(5) ?
O16 Ca O17 C17 -17.0(5) ?
O19 Ca O17 C17 -163.5(4) ?
O2 Ca O17 C17 110.3(5) ?
O9 Ca O17 C17 -67.0(5) ?
O15 Ca O17 C17 16.6(5) ?
O8 Ca O17 C18 111.5(5) ?
O1 Ca O17 C18 -74.4(5) ?
O18 Ca O17 C18 23.7(4) ?
O16 Ca O17 C18 -163.0(5) ?
O19 Ca O17 C18 50.5(5) ?
O2 Ca O17 C18 -35.7(5) ?
O9 Ca O17 C18 147.0(5) ?
O15 Ca O17 C18 -129.4(5) ?
O8 Ca O18 C19 -73.7(5) ?
O17 Ca O18 C19 2.8(5) ?
O1 Ca O18 C19 74.4(5) ?
O16 Ca O18 C19 -5.4(6) ?
O19 Ca O18 C19 -154.0(5) ?
O2 Ca O18 C19 138.2(5) ?
O9 Ca O18 C19 -119.1(5) ?
O15 Ca O18 C19 122.4(5) ?
O8 Ca O18 C20 57.0(4) ?
O17 Ca O18 C20 133.5(5) ?
O1 Ca O18 C20 -154.9(4) ?
O16 Ca O18 C20 125.2(4) ?
O19 Ca O18 C20 -23.4(4) ?
O2 Ca O18 C20 -91.1(4) ?
O9 Ca O18 C20 11.6(5) ?
O15 Ca O18 C20 -106.9(5) ?
O8 Ca O19 C21 -95.0(5) ?
O17 Ca O19 C21 -35.5(5) ?
O1 Ca O19 C21 62.0(5) ?
O18 Ca O19 C21 -8.8(4) ?
O16 Ca O19 C21 -141.8(4) ?
O2 Ca O19 C21 82.9(5) ?
O9 Ca O19 C21 -161.4(5) ?
O15 Ca O19 C21 144.4(4) ?
O8 Ca O19 C22 120.3(5) ?
O17 Ca O19 C22 179.8(5) ?
O1 Ca O19 C22 -82.7(5) ?
O18 Ca O19 C22 -153.5(5) ?
O16 Ca O19 C22 73.5(5) ?
O2 Ca O19 C22 -61.8(5) ?
O9 Ca O19 C22 53.9(5) ?
O15 Ca O19 C22 -0.3(5) ?
Ca O2 N1 O3 -157.8(6) ?
Ca O2 N1 C2 22.5(9) ?
Ca O9 N4 O10 -172.7(5) ?
Ca O9 N4 C8 5.6(10) ?
Ca O1 C1 C2 -18.2(9) ?
Ca O1 C1 C6 162.0(4) ?
O3 N1 C2 C3 0.9(8) ?
O2 N1 C2 C3 -179.4(5) ?
O3 N1 C2 C1 -176.6(6) ?
O2 N1 C2 C1 3.1(8) ?
O1 C1 C2 C3 178.1(5) ?
C6 C1 C2 C3 -2.1(7) ?
O1 C1 C2 N1 -4.7(8) ?
C6 C1 C2 N1 175.2(4) ?
N1 C2 C3 C4 -176.4(5) ?
C1 C2 C3 C4 0.9(8) ?
C2 C3 C4 C5 1.8(8) ?
C2 C3 C4 N2 179.1(5) ?
O4 N2 C4 C3 7.1(9) ?
O5 N2 C4 C3 -173.4(5) ?
O4 N2 C4 C5 -175.6(6) ?
O5 N2 C4 C5 3.9(8) ?
C3 C4 C5 C6 -3.1(8) ?
N2 C4 C5 C6 179.6(5) ?
C4 C5 C6 N3 179.0(5) ?
C4 C5 C6 C1 1.8(9) ?
O6 N3 C6 C5 -27.4(9) ?
O7 N3 C6 C5 144.2(6) ?
O6 N3 C6 C1 149.9(6) ?
O7 N3 C6 C1 -38.5(8) ?
O1 C1 C6 C5 -179.5(5) ?
C2 C1 C6 C5 0.7(8) ?
O1 C1 C6 N3 3.5(8) ?
C2 C1 C6 N3 -176.4(5) ?
Ca O8 C7 C8 29.2(8) ?
Ca O8 C7 C12 -154.8(4) ?
O10 N4 C8 C9 -14.1(8) ?
O9 N4 C8 C9 167.6(5) ?
O10 N4 C8 C7 163.3(6) ?
O9 N4 C8 C7 -15.0(8) ?
O8 C7 C8 C9 178.2(5) ?
C12 C7 C8 C9 1.8(7) ?
O8 C7 C8 N4 1.1(8) ?
C12 C7 C8 N4 -175.4(4) ?
N4 C8 C9 C10 178.0(5) ?
C7 C8 C9 C10 0.8(8) ?
C8 C9 C10 C11 -2.9(8) ?
C8 C9 C10 N5 179.8(5) ?
O12 N5 C10 C9 -180.0(6) ?
O11 N5 C10 C9 0.3(8) ?
O12 N5 C10 C11 2.6(8) ?
O11 N5 C10 C11 -177.1(6) ?
C9 C10 C11 C12 2.2(8) ?
N5 C10 C11 C12 179.6(5) ?
C10 C11 C12 C7 0.7(8) ?
C10 C11 C12 N6 -176.8(5) ?
O8 C7 C12 C11 -179.1(5) ?
C8 C7 C12 C11 -2.5(7) ?
O8 C7 C12 N6 -1.6(8) ?
C8 C7 C12 N6 174.9(5) ?
O14 N6 C12 C11 -143.7(6) ?
O13 N6 C12 C11 32.3(8) ?
O14 N6 C12 C7 38.7(8) ?
O13 N6 C12 C7 -145.3(6) ?
C13 O15 C14 C15 179.9(5) y
Ca O15 C14 C15 37.5(6) ?
C16 O16 C15 C14 -171.2(6) y
Ca O16 C15 C14 55.1(6) ?
O15 C14 C15 O16 -61.2(7) y
C15 O16 C16 C17 -98.0(7) y
Ca O16 C16 C17 35.5(8) ?
C18 O17 C17 C16 -174.0(6) y
Ca O17 C17 C16 41.7(7) ?
O16 C16 C17 O17 -50.8(9) y
C17 O17 C18 C19 167.2(7) y
Ca O17 C18 C19 -48.0(8) ?
C20 O18 C19 C18 -159.1(7) y
Ca O18 C19 C18 -28.2(9) ?
O17 C18 C19 O18 49.5(10) y
C19 O18 C20 C21 -174.4(6) y
Ca O18 C20 C21 52.5(7) ?
C22 O19 C21 C20 -172.6(5) y
Ca O19 C21 C20 38.3(7) ?
O18 C20 C21 O19 -60.0(7) y
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1 ChemSpider 21136646
