#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:48:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178445 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/66/4026614.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_4026614
loop_
_publ_author_name
'Prem N. Basa'
'Arundhati Bhowmick'
'Mariah M. Schulz'
'Andrew G. Sykes'
_publ_section_title
;
 Site-Selective Imination of an Anthracenone Sensor: Selective
 Fluorescence Detection of Barium(II)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7866
_journal_page_last               7871
_journal_paper_doi               10.1021/jo2013143
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C29 H26 Ca Cl2 N2 O16, C1 H2 Cl2'
_chemical_formula_sum            'C29 H28 Ca Cl4 N2 O16'
_chemical_formula_weight         842.41
_chemical_name_common            '[AQ-PNA-Ca](ClO4)2.CH2Cl2'
_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                102.4550(10)
_cell_angle_beta                 90.5410(10)
_cell_angle_gamma                104.6920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1074(7)
_cell_length_b                   14.5360(12)
_cell_length_c                   14.9857(13)
_cell_measurement_reflns_used    6169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.27
_cell_volume                     1664.3(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2006)'
_computing_data_collection       'Bruker APEXII (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3(Farrugia, 1997)'
_computing_publication_material  'WinGX(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16914
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+7.0628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                4353
_reflns_number_total             6078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2013143_si_001_3.cif
_cod_data_source_block           10050
_cod_database_code               4026614
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
C1 C 0.6595(5) 0.2462(3) 0.3930(3) 0.0141(9) Uani 1 1 d . . .
C2 C 0.5406(5) 0.2180(3) 0.3163(3) 0.0168(9) Uani 1 1 d . . .
C3 C 0.4581(6) 0.2852(3) 0.2967(3) 0.0221(10) Uani 1 1 d . . .
H3 H 0.3826 0.2681 0.2434 0.027 Uiso 1 1 calc R . .
C4 C 0.4854(6) 0.3768(4) 0.3543(3) 0.0241(11) Uani 1 1 d . . .
H4 H 0.4264 0.4215 0.3409 0.029 Uiso 1 1 calc R . .
C5 C 0.5975(6) 0.4039(3) 0.4310(3) 0.0202(10) Uani 1 1 d . . .
H5 H 0.6132 0.4664 0.4707 0.024 Uiso 1 1 calc R . .
C6 C 0.6871(6) 0.3401(3) 0.4502(3) 0.0175(10) Uani 1 1 d . . .
C7 C 0.8140(6) 0.3701(3) 0.5292(3) 0.0174(10) Uani 1 1 d . A .
C8 C 0.7611(6) 0.1804(3) 0.4128(3) 0.0149(9) Uani 1 1 d . . .
C9 C 0.9571(5) 0.3224(3) 0.5214(3) 0.0167(9) Uani 1 1 d . . .
C10 C 1.1182(6) 0.3698(3) 0.5656(3) 0.0218(10) Uani 1 1 d . . .
H10 H 1.1367 0.4323 0.6058 0.026 Uiso 1 1 calc R . .
C11 C 1.2509(6) 0.3253(3) 0.5508(3) 0.0219(10) Uani 1 1 d . . .
H11 H 1.3611 0.3587 0.5795 0.026 Uiso 1 1 calc R . .
C12 C 1.2260(6) 0.2342(3) 0.4954(3) 0.0200(10) Uani 1 1 d . . .
H12 H 1.3193 0.2055 0.4857 0.024 Uiso 1 1 calc R . .
C13 C 1.0643(6) 0.1826(3) 0.4529(3) 0.0171(9) Uani 1 1 d . . .
C14 C 0.9288(5) 0.2282(3) 0.4641(3) 0.0155(9) Uani 1 1 d . . .
C15 C 0.4393(6) 0.1064(4) 0.1728(3) 0.0249(11) Uani 1 1 d . . .
H15A H 0.5219 0.1406 0.1347 0.030 Uiso 1 1 calc R . .
H15B H 0.3354 0.1304 0.1731 0.030 Uiso 1 1 calc R . .
C16 C 0.3948(6) -0.0012(4) 0.1341(3) 0.0239(11) Uani 1 1 d . . .
H16A H 0.3197 -0.0351 0.1753 0.029 Uiso 1 1 calc R . .
H16B H 0.3312 -0.0164 0.0738 0.029 Uiso 1 1 calc R . .
C17 C 0.5001(6) -0.1369(3) 0.0741(3) 0.0248(11) Uani 1 1 d . . .
H17A H 0.4339 -0.1439 0.0161 0.030 Uiso 1 1 calc R . .
H17B H 0.4284 -0.1783 0.1111 0.030 Uiso 1 1 calc R . .
C18 C 0.6603(6) -0.1682(4) 0.0545(3) 0.0250(11) Uani 1 1 d . . .
H18A H 0.6324 -0.2365 0.0185 0.030 Uiso 1 1 calc R . .
H18B H 0.7331 -0.1260 0.0185 0.030 Uiso 1 1 calc R . .
C19 C 0.9033(6) -0.1903(4) 0.1288(3) 0.0243(11) Uani 1 1 d . . .
H19A H 0.9831 -0.1485 0.0952 0.029 Uiso 1 1 calc R . .
H19B H 0.8788 -0.2588 0.0936 0.029 Uiso 1 1 calc R . .
C20 C 0.9806(6) -0.1809(3) 0.2223(3) 0.0224(10) Uani 1 1 d . . .
H20A H 0.9006 -0.2227 0.2559 0.027 Uiso 1 1 calc R . .
H20B H 1.0878 -0.2019 0.2178 0.027 Uiso 1 1 calc R . .
C21 C 1.0892(6) -0.0654(3) 0.3617(3) 0.0200(10) Uani 1 1 d . . .
H21A H 1.1774 -0.1017 0.3608 0.024 Uiso 1 1 calc R . .
H21B H 0.9996 -0.0901 0.4015 0.024 Uiso 1 1 calc R . .
C22 C 1.1675(6) 0.0410(3) 0.3983(3) 0.0203(10) Uani 1 1 d . . .
H22A H 1.2208 0.0525 0.4607 0.024 Uiso 1 1 calc R . .
H22B H 1.2568 0.0661 0.3585 0.024 Uiso 1 1 calc R . .
C23 C 0.8941(6) 0.4758(3) 0.6774(3) 0.0248(11) Uani 1 1 d . A .
C24 C 0.8959(7) 0.4193(4) 0.7419(4) 0.0391(14) Uani 1 1 d . . .
H24 H 0.8316 0.3530 0.7289 0.047 Uiso 1 1 calc R . .
C25 C 0.9904(8) 0.4599(6) 0.8239(4) 0.057(2) Uani 1 1 d . A .
H25 H 0.9907 0.4225 0.8686 0.068 Uiso 1 1 calc R . .
C26 C 1.0854(8) 0.5565(6) 0.8402(4) 0.056(2) Uani 1 1 d . . .
C27 C 1.0859(7) 0.6135(4) 0.7778(5) 0.0470(17) Uani 1 1 d . A .
H27 H 1.1545 0.6790 0.7899 0.056 Uiso 1 1 calc R . .
C28 C 0.9849(7) 0.5737(4) 0.6975(4) 0.0324(13) Uani 1 1 d . . .
H28 H 0.9771 0.6133 0.6556 0.039 Uiso 1 1 calc R A .
C29 C 0.5497(12) 0.4600(7) 0.8668(11) 0.132(5) Uani 1 1 d . . .
H29A H 0.6276 0.4216 0.8378 0.158 Uiso 1 1 calc R . .
H29B H 0.5325 0.4471 0.9288 0.158 Uiso 1 1 calc R . .
N1 N 0.7923(5) 0.4387(3) 0.5949(3) 0.0205(9) Uani 1 1 d . . .
O1 O 0.5131(4) 0.1256(2) 0.2646(2) 0.0184(7) Uani 1 1 d . . .
O2 O 0.5457(4) -0.0364(2) 0.1236(2) 0.0190(7) Uani 1 1 d . . .
O3 O 0.7486(4) -0.1602(2) 0.1400(2) 0.0207(7) Uani 1 1 d . . .
O4 O 1.0153(4) -0.0802(2) 0.2700(2) 0.0193(7) Uani 1 1 d . . .
O5 O 1.0331(4) 0.0903(2) 0.4002(2) 0.0179(7) Uani 1 1 d . . .
O6 O 0.7130(4) 0.0919(2) 0.3847(2) 0.0164(7) Uani 1 1 d . . .
O10 O 0.5513(6) 0.1322(6) 0.5644(4) 0.097(2) Uani 1 1 d . . .
O11 O 0.3011(4) 0.1242(2) 0.6421(2) 0.0251(8) Uani 1 1 d . . .
O12 O 0.5404(7) 0.2580(4) 0.6836(5) 0.106(3) Uani 1 1 d . . .
O13 O 0.5417(4) 0.1056(3) 0.7127(2) 0.0329(9) Uani 1 1 d . . .
O14 O 0.9695(5) 0.0344(2) 0.1259(3) 0.0369(9) Uani 1 1 d . . .
O15 O 0.8659(5) 0.1525(3) 0.2194(2) 0.0322(9) Uani 1 1 d . . .
O16 O 0.8509(5) 0.1385(3) 0.0600(3) 0.0386(10) Uani 1 1 d . . .
O17 O 1.1143(4) 0.2014(3) 0.1428(3) 0.0302(8) Uani 1 1 d . . .
Cl1 Cl 0.48598(16) 0.15598(11) 0.64946(10) 0.0392(4) Uani 1 1 d . . .
Cl2 Cl 0.95207(14) 0.13246(8) 0.13536(8) 0.0207(3) Uani 1 1 d . . .
Cl3 Cl 0.3784(6) 0.4210(3) 0.8118(4) 0.208(3) Uani 1 1 d . . .
Cl4 Cl 0.6547(3) 0.58506(12) 0.87985(13) 0.0608(5) Uani 1 1 d . . .
Ca1 Ca 0.76246(12) -0.01132(7) 0.25391(6) 0.0188(2) Uani 1 1 d . . .
N2 N 1.1936(13) 0.5843(12) 0.9324(9) 0.063(4) Uani 0.641(17) 1 d P A 1
O18 O 1.1954(11) 0.5251(9) 0.9810(5) 0.076(4) Uani 0.641(17) 1 d P A 1
O19 O 1.270(2) 0.6693(8) 0.9518(11) 0.133(8) Uani 0.641(17) 1 d P A 1
N2' N 1.187(2) 0.6250(14) 0.9202(13) 0.030(5) Uiso 0.359(17) 1 d P A 2
O19' O 1.1514(18) 0.5954(12) 0.9876(11) 0.048(5) Uiso 0.359(17) 1 d P A 2
O18' O 1.3068(18) 0.6905(11) 0.9134(10) 0.031(4) Uiso 0.359(17) 1 d P A 2
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'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 119.5(4) . .
C6 C1 C8 119.1(4) . .
C2 C1 C8 121.3(4) . .
O1 C2 C3 123.2(4) . .
O1 C2 C1 117.7(4) . .
C3 C2 C1 119.1(4) . .
C4 C3 C2 120.5(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 119.9(4) . .
C5 C6 C7 120.7(4) . .
C1 C6 C7 119.4(4) . .
N1 C7 C6 115.6(4) . .
N1 C7 C9 127.7(4) . .
C6 C7 C9 116.6(4) . .
O6 C8 C14 121.6(4) . .
O6 C8 C1 122.0(4) . .
C14 C8 C1 116.3(4) . .
C10 C9 C14 119.9(4) . .
C10 C9 C7 121.9(4) . .
C14 C9 C7 118.2(4) . .
C11 C10 C9 119.7(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 121.2(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 120.7(4) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
O5 C13 C12 122.3(4) . .
O5 C13 C14 118.6(4) . .
C12 C13 C14 119.0(4) . .
C9 C14 C13 119.4(4) . .
C9 C14 C8 119.9(4) . .
C13 C14 C8 120.7(4) . .
O1 C15 C16 108.4(4) . .
O1 C15 H15A 110.0 . .
C16 C15 H15A 110.0 . .
O1 C15 H15B 110.0 . .
C16 C15 H15B 110.0 . .
H15A C15 H15B 108.4 . .
O2 C16 C15 111.2(4) . .
O2 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
O2 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
O2 C17 C18 108.5(4) . .
O2 C17 H17A 110.0 . .
C18 C17 H17A 110.0 . .
O2 C17 H17B 110.0 . .
C18 C17 H17B 110.0 . .
H17A C17 H17B 108.4 . .
O3 C18 C17 108.1(4) . .
O3 C18 H18A 110.1 . .
C17 C18 H18A 110.1 . .
O3 C18 H18B 110.1 . .
C17 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
O3 C19 C20 107.4(4) . .
O3 C19 H19A 110.2 . .
C20 C19 H19A 110.2 . .
O3 C19 H19B 110.2 . .
C20 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
O4 C20 C19 107.9(4) . .
O4 C20 H20A 110.1 . .
C19 C20 H20A 110.1 . .
O4 C20 H20B 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
O4 C21 C22 109.0(4) . .
O4 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
O4 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O5 C22 C21 107.7(3) . .
O5 C22 H22A 110.2 . .
C21 C22 H22A 110.2 . .
O5 C22 H22B 110.2 . .
C21 C22 H22B 110.2 . .
H22A C22 H22B 108.5 . .
C28 C23 C24 119.8(5) . .
C28 C23 N1 118.3(5) . .
C24 C23 N1 121.7(4) . .
C25 C24 C23 120.0(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 118.7(6) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C27 C26 C25 122.4(6) . .
C27 C26 N2' 103.5(9) . .
C25 C26 N2' 133.8(10) . .
C27 C26 N2 127.4(9) . .
C25 C26 N2 110.1(10) . .
N2' C26 N2 25.5(6) . .
C26 C27 C28 118.6(6) . .
C26 C27 H27 120.7 . .
C28 C27 H27 120.7 . .
C27 C28 C23 120.3(6) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
Cl3 C29 Cl4 117.8(6) . .
Cl3 C29 H29A 107.9 . .
Cl4 C29 H29A 107.9 . .
Cl3 C29 H29B 107.9 . .
Cl4 C29 H29B 107.9 . .
H29A C29 H29B 107.2 . .
C7 N1 C23 125.1(4) . .
C2 O1 C15 117.5(3) . .
C16 O2 C17 109.5(3) . .
C16 O2 Ca1 123.1(3) . .
C17 O2 Ca1 110.2(2) . .
C19 O3 C18 112.6(3) . .
C19 O3 Ca1 116.5(3) . .
C18 O3 Ca1 115.0(3) . .
C20 O4 C21 111.2(3) . .
C20 O4 Ca1 111.7(2) . .
C21 O4 Ca1 116.7(2) . .
C13 O5 C22 117.6(3) . .
C13 O5 Ca1 128.9(2) . .
C22 O5 Ca1 111.9(2) . .
C8 O6 Ca1 132.4(3) . .
Cl1 O11 Ca1 103.15(17) . 2_656
Cl1 O13 Ca1 96.70(17) . 2_656
Cl2 O14 Ca1 96.30(18) . .
Cl2 O15 Ca1 102.97(18) . .
O10 Cl1 O12 109.1(5) . .
O10 Cl1 O11 110.8(3) . .
O12 Cl1 O11 109.8(3) . .
O10 Cl1 O13 110.5(3) . .
O12 Cl1 O13 110.6(3) . .
O11 Cl1 O13 106.0(2) . .
O10 Cl1 Ca1 126.3(3) . 2_656
O12 Cl1 Ca1 124.5(3) . 2_656
O11 Cl1 Ca1 50.07(14) . 2_656
O13 Cl1 Ca1 55.93(15) . 2_656
O16 Cl2 O17 109.7(2) . .
O16 Cl2 O14 110.7(2) . .
O17 Cl2 O14 111.4(2) . .
O16 Cl2 O15 109.7(2) . .
O17 Cl2 O15 109.7(2) . .
O14 Cl2 O15 105.5(2) . .
O16 Cl2 Ca1 114.78(16) . .
O17 Cl2 Ca1 135.26(16) . .
O14 Cl2 Ca1 56.57(16) . .
O15 Cl2 Ca1 50.23(14) . .
O6 Ca1 O3 160.29(11) . .
O6 Ca1 O11 79.55(11) . 2_656
O3 Ca1 O11 82.91(11) . 2_656
O6 Ca1 O15 76.96(11) . .
O3 Ca1 O15 121.96(12) . .
O11 Ca1 O15 153.61(12) 2_656 .
O6 Ca1 O2 112.58(10) . .
O3 Ca1 O2 68.21(10) . .
O11 Ca1 O2 117.55(11) 2_656 .
O15 Ca1 O2 82.88(11) . .
O6 Ca1 O4 114.61(11) . .
O3 Ca1 O4 67.00(10) . .
O11 Ca1 O4 70.53(10) 2_656 .
O15 Ca1 O4 108.96(12) . .
O2 Ca1 O4 132.79(10) . .
O6 Ca1 O13 78.72(11) . 2_656
O3 Ca1 O13 83.77(12) . 2_656
O11 Ca1 O13 54.15(11) 2_656 2_656
O15 Ca1 O13 130.79(12) . 2_656
O2 Ca1 O13 68.16(10) . 2_656
O4 Ca1 O13 120.00(11) . 2_656
O6 Ca1 O14 127.49(11) . .
O3 Ca1 O14 72.20(11) . .
O11 Ca1 O14 141.46(11) 2_656 .
O15 Ca1 O14 53.43(11) . .
O2 Ca1 O14 80.19(11) . .
O4 Ca1 O14 72.79(11) . .
O13 Ca1 O14 145.73(12) 2_656 .
O6 Ca1 O5 58.13(9) . .
O3 Ca1 O5 127.32(10) . .
O11 Ca1 O5 80.28(10) 2_656 .
O15 Ca1 O5 77.23(11) . .
O2 Ca1 O5 159.50(10) . .
O4 Ca1 O5 60.33(9) . .
O13 Ca1 O5 122.45(10) 2_656 .
O14 Ca1 O5 91.75(11) . .
O6 Ca1 Cl1 77.95(8) . 2_656
O3 Ca1 Cl1 82.34(9) . 2_656
O11 Ca1 Cl1 26.78(8) 2_656 2_656
O15 Ca1 Cl1 150.74(9) . 2_656
O2 Ca1 Cl1 93.12(8) . 2_656
O4 Ca1 Cl1 95.03(8) . 2_656
O13 Ca1 Cl1 27.38(8) 2_656 2_656
O14 Ca1 Cl1 154.39(9) . 2_656
O5 Ca1 Cl1 101.78(7) . 2_656
O6 Ca1 Cl2 103.38(8) . .
O3 Ca1 Cl2 96.00(8) . .
O11 Ca1 Cl2 163.48(8) 2_656 .
O15 Ca1 Cl2 26.80(8) . .
O2 Ca1 Cl2 76.73(8) . .
O4 Ca1 Cl2 93.79(8) . .
O13 Ca1 Cl2 142.28(8) 2_656 .
O14 Ca1 Cl2 27.13(8) . .
O5 Ca1 Cl2 87.47(7) . .
Cl1 Ca1 Cl2 169.54(4) 2_656 .
O19 N2 O18 124.9(12) . .
O19 N2 C26 112.1(15) . .
O18 N2 C26 122.9(11) . .
O19' N2' O18' 126(2) . .
O19' N2' C26 110.0(16) . .
O18' N2' C26 122.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.408(6) .
C1 C2 1.413(6) .
C1 C8 1.482(6) .
C2 O1 1.361(5) .
C2 C3 1.393(6) .
C3 C4 1.385(7) .
C3 H3 0.9500 .
C4 C5 1.380(7) .
C4 H4 0.9500 .
C5 C6 1.387(6) .
C5 H5 0.9500 .
C6 C7 1.474(6) .
C7 N1 1.290(6) .
C7 C9 1.489(6) .
C8 O6 1.222(5) .
C8 C14 1.482(6) .
C9 C10 1.396(6) .
C9 C14 1.412(6) .
C10 C11 1.386(7) .
C10 H10 0.9500 .
C11 C12 1.367(7) .
C11 H11 0.9500 .
C12 C13 1.403(6) .
C12 H12 0.9500 .
C13 O5 1.362(5) .
C13 C14 1.413(6) .
C15 O1 1.436(5) .
C15 C16 1.494(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O2 1.438(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O2 1.440(5) .
C17 C18 1.494(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O3 1.431(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O3 1.430(6) .
C19 C20 1.494(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O4 1.439(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O4 1.444(5) .
C21 C22 1.492(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O5 1.444(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.392(7) .
C23 C24 1.398(7) .
C23 N1 1.402(6) .
C24 C25 1.374(8) .
C24 H24 0.9500 .
C25 C26 1.388(10) .
C25 H25 0.9500 .
C26 C27 1.376(10) .
C26 N2' 1.47(2) .
C26 N2 1.549(13) .
C27 C28 1.377(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 Cl3 1.519(10) .
C29 Cl4 1.768(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
O2 Ca1 2.517(3) .
O3 Ca1 2.426(3) .
O4 Ca1 2.529(3) .
O5 Ca1 2.945(3) .
O6 Ca1 2.303(3) .
O10 Cl1 1.393(5) .
O11 Cl1 1.448(3) .
O11 Ca1 2.465(3) 2_656
O12 Cl1 1.411(6) .
O13 Cl1 1.449(4) .
O13 Ca1 2.610(4) 2_656
O14 Cl2 1.445(4) .
O14 Ca1 2.643(4) .
O15 Cl2 1.457(4) .
O15 Ca1 2.483(4) .
O16 Cl2 1.420(4) .
O17 Cl2 1.423(3) .
Cl1 Ca1 3.1297(16) 2_656
Cl2 Ca1 3.1482(15) .
Ca1 O11 2.465(3) 2_656
Ca1 O13 2.610(4) 2_656
Ca1 Cl1 3.1297(16) 2_656
N2 O19 1.202(18) .
N2 O18 1.244(19) .
N2' O19' 1.19(3) .
N2' O18' 1.20(2) .
