#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211305.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_7211305
loop_
_publ_author_name
'Spies, Christian'
'Finkler, Björn'
'Acar, Nursel'
'Jung, Gregor'
_publ_section_title
;
 Solvatochromism of pyranine-derived photoacids.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19893
_journal_page_last               19905
_journal_paper_doi               10.1039/c3cp53082e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C26 H33 N3 O10 S3 x 3 C3 H6 O x Ca N2 O6 '
_chemical_formula_sum            'C35 H51 Ca N5 O19 S3'
_chemical_formula_weight         982.07
_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                98.349(3)
_cell_angle_beta                 94.887(3)
_cell_angle_gamma                111.453(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9974(6)
_cell_length_b                   13.0768(9)
_cell_length_c                   18.1443(12)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.23
_cell_volume                     2159.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26081
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.7376
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0665P)²+4.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                6252
_reflns_number_total             8729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp53082e.txt
_cod_data_source_block           sh3225
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2159.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211305
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
S1 S 0.46421(9) -0.22278(7) 0.08139(5) 0.01636(19) Uani 1 1 d U . .
S2 S 0.07070(9) 0.28709(7) -0.05695(5) 0.01528(19) Uani 1 1 d U . .
S3 S 0.43227(9) 0.36187(7) 0.19387(5) 0.01576(19) Uani 1 1 d U . .
N1 N 0.3635(3) -0.2893(2) 0.13849(16) 0.0186(6) Uani 1 1 d U . .
N2 N 0.1814(3) 0.3458(2) -0.11220(16) 0.0215(7) Uani 1 1 d U . .
N3 N 0.3619(3) 0.3123(3) 0.26420(16) 0.0205(6) Uani 1 1 d U . .
O1 O 0.4843(3) -0.3056(2) 0.02816(14) 0.0228(6) Uani 1 1 d U . .
O2 O 0.5888(2) -0.1357(2) 0.12694(14) 0.0200(5) Uani 1 1 d U . .
O3 O 0.0556(3) 0.3759(2) -0.00618(14) 0.0200(5) Uani 1 1 d U . .
O4 O -0.0560(3) 0.2035(2) -0.10365(14) 0.0208(5) Uani 1 1 d U . .
O5 O 0.4106(3) 0.4629(2) 0.18539(14) 0.0224(6) Uani 1 1 d U . .
O6 O 0.5784(3) 0.3672(2) 0.20039(14) 0.0209(5) Uani 1 1 d U . .
O7 O 0.4591(3) -0.3366(2) 0.28068(16) 0.0281(6) Uani 1 1 d U . .
H3 H 0.430(5) 0.601(4) 0.252(3) 0.042(14) Uiso 1 1 d . . .
O8 O 0.1772(3) 0.2753(2) -0.31710(15) 0.0311(7) Uani 1 1 d U . .
H4 H 0.080(7) 0.215(5) -0.332(3) 0.076(19) Uiso 1 1 d . . .
O9 O 0.5976(3) 0.5289(2) 0.35462(14) 0.0248(6) Uani 1 1 d U A .
H5 H 0.681(7) 0.505(5) 0.354(3) 0.075(19) Uiso 1 1 d . . .
O10 O 0.0995(3) -0.2681(2) -0.14620(14) 0.0234(6) Uani 1 1 d U . .
C1 C 0.3616(4) -0.1636(3) 0.02876(19) 0.0147(7) Uani 1 1 d U . .
C2 C 0.3549(3) -0.0585(3) 0.05330(18) 0.0134(7) Uani 1 1 d U . .
C3 C 0.4324(4) 0.0158(3) 0.12205(19) 0.0176(7) Uani 1 1 d U . .
H3 H 0.4924 -0.0060 0.1545 0.021 Uiso 1 1 calc R . .
C4 C 0.4233(4) 0.1169(3) 0.14269(19) 0.0172(7) Uani 1 1 d U . .
H4 H 0.4767 0.1634 0.1892 0.021 Uiso 1 1 calc R . .
C5 C 0.3358(4) 0.1549(3) 0.09640(18) 0.0137(7) Uani 1 1 d U . .
C6 C 0.3258(4) 0.2605(3) 0.11390(18) 0.0149(7) Uani 1 1 d U . .
C7 C 0.2398(4) 0.2933(3) 0.06680(19) 0.0154(7) Uani 1 1 d U . .
H7 H 0.2355 0.3649 0.0806 0.018 Uiso 1 1 calc R . .
C8 C 0.1599(3) 0.2245(3) 0.00019(18) 0.0136(7) Uani 1 1 d U . .
C9 C 0.1634(3) 0.1164(3) -0.02131(18) 0.0126(6) Uani 1 1 d U . .
C10 C 0.0806(4) 0.0400(3) -0.08873(18) 0.0154(7) Uani 1 1 d U . .
H10 H 0.0192 0.0610 -0.1209 0.018 Uiso 1 1 calc R . .
C11 C 0.0879(4) -0.0608(3) -0.10736(19) 0.0159(7) Uani 1 1 d U . .
H11 H 0.0307 -0.1099 -0.1523 0.019 Uiso 1 1 calc R . .
C12 C 0.1797(4) -0.0960(3) -0.06121(19) 0.0144(7) Uani 1 1 d U . .
C13 C 0.1886(4) -0.2016(3) -0.08159(19) 0.0168(7) Uani 1 1 d U . .
C14 C 0.2801(4) -0.2334(3) -0.03823(19) 0.0173(7) Uani 1 1 d U . .
H14 H 0.2879 -0.3032 -0.0539 0.021 Uiso 1 1 calc R . .
C15 C 0.2627(3) -0.0250(3) 0.00605(18) 0.0140(7) Uani 1 1 d U . .
C16 C 0.2540(3) 0.0828(3) 0.02721(18) 0.0131(7) Uani 1 1 d U . .
C17 C 0.2338(4) -0.3895(3) 0.1049(2) 0.0248(8) Uani 1 1 d U . .
H17A H 0.2370 -0.4533 0.1264 0.037 Uiso 1 1 calc R . .
H17B H 0.2316 -0.4056 0.0503 0.037 Uiso 1 1 calc R . .
H17C H 0.1464 -0.3764 0.1157 0.037 Uiso 1 1 calc R . .
C18 C 0.3560(4) -0.2285(3) 0.2113(2) 0.0232(8) Uani 1 1 d U . .
H18A H 0.2722 -0.2054 0.2067 0.028 Uiso 1 1 calc R . .
H18B H 0.4457 -0.1602 0.2274 0.028 Uiso 1 1 calc R . .
C19 C 0.3394(4) -0.3028(3) 0.2698(2) 0.0274(9) Uani 1 1 d U . .
H19A H 0.3306 -0.2620 0.3183 0.033 Uiso 1 1 calc R . .
H19B H 0.2487 -0.3703 0.2535 0.033 Uiso 1 1 calc R . .
C20 C 0.3143(4) 0.4435(3) -0.0778(2) 0.0246(8) Uani 1 1 d U . .
H20A H 0.3950 0.4190 -0.0689 0.037 Uiso 1 1 calc R . .
H20B H 0.2985 0.4791 -0.0299 0.037 Uiso 1 1 calc R . .
H20C H 0.3379 0.4971 -0.1119 0.037 Uiso 1 1 calc R . .
C21 C 0.1896(4) 0.2795(3) -0.1831(2) 0.0248(8) Uani 1 1 d U . .
H21A H 0.1114 0.2039 -0.1922 0.030 Uiso 1 1 calc R . .
H21B H 0.2843 0.2711 -0.1801 0.030 Uiso 1 1 calc R . .
C22 C 0.1730(5) 0.3388(3) -0.2469(2) 0.0284(9) Uani 1 1 d U . .
H22A H 0.0794 0.3489 -0.2487 0.034 Uiso 1 1 calc R . .
H22B H 0.2524 0.4138 -0.2380 0.034 Uiso 1 1 calc R . .
C23 C 0.2188(5) 0.3205(4) 0.2723(2) 0.0335(10) Uani 1 1 d U . .
H23A H 0.1731 0.2754 0.3087 0.050 Uiso 1 1 calc R . .
H23B H 0.1558 0.2926 0.2234 0.050 Uiso 1 1 calc R . .
H23C H 0.2335 0.3988 0.2902 0.050 Uiso 1 1 calc R . .
C24 C 0.4566(4) 0.3267(3) 0.3351(2) 0.0240(8) Uani 1 1 d U . .
H24A H 0.5451 0.3152 0.3225 0.029 Uiso 1 1 calc R . .
H24B H 0.4051 0.2676 0.3628 0.029 Uiso 1 1 calc R . .
C25 C 0.5023(4) 0.4396(3) 0.3869(2) 0.0268(8) Uani 1 1 d U . .
H25A H 0.4148 0.4547 0.3967 0.032 Uiso 1 1 calc R . .
H25B H 0.5529 0.4376 0.4357 0.032 Uiso 1 1 calc R . .
C26 C 0.0901(4) -0.3802(3) -0.1635(2) 0.0280(9) Uani 1 1 d U . .
H26A H 0.1850 -0.3803 -0.1733 0.042 Uiso 1 1 calc R . .
H26B H 0.0175 -0.4205 -0.2082 0.042 Uiso 1 1 calc R . .
H26C H 0.0616 -0.4171 -0.1208 0.042 Uiso 1 1 calc R . .
Ca Ca 0.63424(9) 0.72306(6) 0.39059(4) 0.02360(19) Uani 1 1 d . . .
N4 N 0.4212(4) 0.7282(3) 0.48792(19) 0.0328(8) Uani 1 1 d U A .
O11 O 0.4025(3) 0.6411(2) 0.44218(16) 0.0361(7) Uani 1 1 d U A .
O12 O 0.3463(4) 0.7291(3) 0.53785(18) 0.0452(8) Uani 1 1 d U . .
O13 O 0.5200(4) 0.8164(3) 0.4787(2) 0.0669(12) Uani 1 1 d U A .
O14 O 0.8594(4) 0.8378(3) 0.47764(19) 0.0461(8) Uani 1 1 d U A .
N5A N 0.831(2) 0.7946(11) 0.5286(11) 0.032(3) Uani 0.55 1 d PU A 1
O15A O 0.9051(10) 0.8318(7) 0.5912(5) 0.054(2) Uani 0.55 1 d PU A 1
O16A O 0.725(2) 0.7024(14) 0.5168(11) 0.040(3) Uani 0.55 1 d PU A 1
N5B N 0.836(3) 0.7564(14) 0.5223(14) 0.046(5) Uani 0.45 1 d PU A 2
O15B O 0.9238(12) 0.7679(11) 0.5805(6) 0.070(4) Uani 0.45 1 d PU A 2
O16B O 0.723(4) 0.6699(19) 0.5026(15) 0.060(7) Uani 0.45 1 d PU A 2
O17 O 0.1194(4) 0.8531(3) 0.3458(2) 0.0569(10) Uani 1 1 d U B .
C27 C 0.1924(6) 0.9430(4) 0.3322(3) 0.0450(12) Uani 1 1 d U . .
C28 C 0.3530(6) 0.9935(4) 0.3545(3) 0.0545(14) Uani 1 1 d U B .
H28A H 0.3849 0.9414 0.3775 0.082 Uiso 1 1 calc R . .
H28B H 0.3801 1.0636 0.3908 0.082 Uiso 1 1 calc R . .
H28C H 0.3998 1.0087 0.3098 0.082 Uiso 1 1 calc R . .
C29B C 0.096(3) 1.0095(19) 0.3251(17) 0.093(7) Uani 0.35 1 d PU B 1
H29D H 0.1004 1.0338 0.2764 0.139 Uiso 0.35 1 calc PR B 1
H29E H 0.1311 1.0752 0.3659 0.139 Uiso 0.35 1 calc PR B 1
H29F H -0.0040 0.9623 0.3284 0.139 Uiso 0.35 1 calc PR B 1
C29A C 0.1418(11) 1.0027(8) 0.2791(5) 0.051(2) Uani 0.65 1 d PU B 2
H29A H 0.1737 0.9887 0.2304 0.076 Uiso 0.65 1 calc PR B 2
H29B H 0.1830 1.0832 0.2997 0.076 Uiso 0.65 1 calc PR B 2
H29C H 0.0355 0.9754 0.2724 0.076 Uiso 0.65 1 calc PR B 2
O18 O 0.8293(5) 0.4638(4) 0.3577(3) 0.0846(14) Uani 1 1 d U C .
C31 C 0.9469(8) 0.4969(7) 0.3889(4) 0.078(2) Uani 1 1 d U . .
C32A C 1.0776(12) 0.4665(9) 0.3941(6) 0.075(3) Uani 0.67 1 d PU C 1
H32A H 1.0465 0.3850 0.3805 0.113 Uiso 0.67 1 calc PR C 1
H32B H 1.1298 0.4925 0.4457 0.113 Uiso 0.67 1 calc PR C 1
H32C H 1.1419 0.5020 0.3594 0.113 Uiso 0.67 1 calc PR C 1
C32B C 1.000(2) 0.4032(19) 0.4152(13) 0.075(3) Uani 0.33 1 d PU C 2
H32D H 0.9607 0.3352 0.3762 0.113 Uiso 0.33 1 calc PR C 2
H32E H 0.9641 0.3859 0.4624 0.113 Uiso 0.33 1 calc PR C 2
H32F H 1.1061 0.4316 0.4230 0.113 Uiso 0.33 1 calc PR C 2
C33 C 1.0259(11) 0.6256(9) 0.4275(6) 0.134(4) Uani 1 1 d U C .
H33A H 1.1291 0.6517 0.4220 0.201 Uiso 1 1 calc R . .
H33B H 1.0164 0.6346 0.4811 0.201 Uiso 1 1 calc R . .
H33C H 0.9808 0.6696 0.4031 0.201 Uiso 1 1 calc R . .
O19 O 0.6790(4) 0.8979(2) 0.34812(18) 0.0432(8) Uani 1 1 d U A .
C34 C 0.7269(5) 0.9984(4) 0.3695(3) 0.0391(11) Uani 1 1 d U . .
C35 C 0.7493(6) 1.0744(4) 0.3136(3) 0.0597(16) Uani 1 1 d U A .
H35A H 0.7478 1.0328 0.2639 0.090 Uiso 1 1 calc R . .
H35B H 0.8434 1.1371 0.3291 0.090 Uiso 1 1 calc R . .
H35C H 0.6715 1.1031 0.3113 0.090 Uiso 1 1 calc R . .
C36 C 0.7598(6) 1.0503(4) 0.4516(3) 0.0514(13) Uani 1 1 d U A .
H36A H 0.7543 0.9928 0.4817 0.077 Uiso 1 1 calc R . .
H36B H 0.6890 1.0831 0.4642 0.077 Uiso 1 1 calc R . .
H36C H 0.8579 1.1089 0.4626 0.077 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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 S1 O2 119.13(16) . .
O1 S1 N1 106.46(15) . .
O2 S1 N1 106.98(15) . .
O1 S1 C1 105.82(15) . .
O2 S1 C1 109.98(15) . .
N1 S1 C1 108.01(15) . .
O4 S2 O3 119.23(15) . .
O4 S2 N2 107.25(16) . .
O3 S2 N2 106.52(15) . .
O4 S2 C8 110.57(15) . .
O3 S2 C8 105.35(15) . .
N2 S2 C8 107.33(16) . .
O6 S3 O5 117.18(15) . .
O6 S3 N3 107.97(15) . .
O5 S3 N3 111.59(16) . .
O6 S3 C6 109.69(15) . .
O5 S3 C6 105.46(15) . .
N3 S3 C6 104.15(15) . .
C18 N1 C17 116.1(3) . .
C18 N1 S1 120.0(2) . .
C17 N1 S1 117.5(2) . .
C21 N2 C20 116.3(3) . .
C21 N2 S2 120.0(2) . .
C20 N2 S2 117.7(2) . .
C24 N3 C23 115.9(3) . .
C24 N3 S3 119.9(3) . .
C23 N3 S3 113.9(2) . .
C19 O7 Ca 125.4(2) . 1_545
C22 O8 Ca 134.1(2) . 2_665
C25 O9 Ca 124.2(2) . .
C13 O10 C26 117.4(3) . .
C14 C1 C2 121.6(3) . .
C14 C1 S1 114.1(2) . .
C2 C1 S1 124.2(3) . .
C1 C2 C3 124.6(3) . .
C1 C2 C15 117.4(3) . .
C3 C2 C15 118.0(3) . .
C4 C3 C2 122.2(3) . .
C3 C4 C5 121.7(3) . .
C6 C5 C4 124.1(3) . .
C6 C5 C16 117.5(3) . .
C4 C5 C16 118.4(3) . .
C7 C6 C5 121.7(3) . .
C7 C6 S3 116.1(3) . .
C5 C6 S3 122.0(3) . .
C8 C7 C6 121.4(3) . .
C7 C8 C9 120.4(3) . .
C7 C8 S2 114.5(2) . .
C9 C8 S2 124.9(3) . .
C8 C9 C10 123.1(3) . .
C8 C9 C16 118.3(3) . .
C10 C9 C16 118.6(3) . .
C11 C10 C9 121.3(3) . .
C10 C11 C12 121.5(3) . .
C15 C12 C13 118.9(3) . .
C15 C12 C11 119.8(3) . .
C13 C12 C11 121.4(3) . .
C14 C13 O10 123.6(3) . .
C14 C13 C12 121.0(3) . .
O10 C13 C12 115.4(3) . .
C13 C14 C1 120.2(3) . .
C12 C15 C2 120.8(3) . .
C12 C15 C16 119.2(3) . .
C2 C15 C16 120.0(3) . .
C5 C16 C9 120.8(3) . .
C5 C16 C15 119.7(3) . .
C9 C16 C15 119.6(3) . .
N1 C18 C19 109.8(3) . .
O7 C19 C18 112.5(3) . .
N2 C21 C22 108.8(3) . .
O8 C22 C21 110.3(3) . .
N3 C24 C25 115.1(3) . .
O9 C25 C24 111.7(3) . .
O7 Ca O8 91.32(10) 1_565 2_665
O7 Ca O9 77.61(9) 1_565 .
O8 Ca O9 75.41(10) 2_665 .
O7 Ca O19 78.95(10) 1_565 .
O8 Ca O19 80.46(11) 2_665 .
O9 Ca O19 145.69(10) . .
O7 Ca O16B 145.7(6) 1_565 .
O8 Ca O16B 99.3(8) 2_665 .
O9 Ca O16B 73.8(5) . .
O19 Ca O16B 134.8(5) . .
O7 Ca O14 158.76(11) 1_565 .
O8 Ca O14 76.20(11) 2_665 .
O9 Ca O14 114.68(11) . .
O19 Ca O14 82.04(12) . .
O16B Ca O14 54.8(6) . .
O7 Ca O13 100.89(13) 1_565 .
O8 Ca O13 152.32(11) 2_665 .
O9 Ca O13 131.29(11) . .
O19 Ca O13 77.70(13) . .
O16B Ca O13 84.5(7) . .
O14 Ca O13 84.09(13) . .
O7 Ca O16A 152.0(4) 1_565 .
O8 Ca O16A 104.6(5) 2_665 .
O9 Ca O16A 84.2(4) . .
O19 Ca O16A 125.8(4) . .
O16B Ca O16A 10.6(8) . .
O14 Ca O16A 49.2(4) . .
O13 Ca O16A 75.5(5) . .
O7 Ca O11 78.09(10) 1_565 .
O8 Ca O11 156.94(10) 2_665 .
O9 Ca O11 82.28(10) . .
O19 Ca O11 116.74(11) . .
O16B Ca O11 79.7(8) . .
O14 Ca O11 119.42(11) . .
O13 Ca O11 50.73(10) . .
O16A Ca O11 78.5(5) . .
O7 Ca N5A 176.4(4) 1_565 .
O8 Ca N5A 92.3(4) 2_665 .
O9 Ca N5A 103.2(3) . .
O19 Ca N5A 101.7(3) . .
O16B Ca N5A 33.2(6) . .
O14 Ca N5A 23.6(4) . .
O13 Ca N5A 75.9(3) . .
O16A Ca N5A 26.0(5) . .
O11 Ca N5A 98.5(4) . .
O7 Ca N5B 170.4(3) 1_565 .
O8 Ca N5B 88.0(5) 2_665 .
O9 Ca N5B 93.0(3) . .
O19 Ca N5B 110.3(4) . .
O16B Ca N5B 25.7(7) . .
O14 Ca N5B 29.1(4) . .
O13 Ca N5B 83.9(4) . .
O16A Ca N5B 21.5(7) . .
O11 Ca N5B 99.1(5) . .
N5A Ca N5B 10.4(4) . .
O7 Ca N4 92.41(10) 1_565 .
O8 Ca N4 176.22(11) 2_665 .
O9 Ca N4 105.99(10) . .
O19 Ca N4 99.68(11) . .
O16B Ca N4 77.9(7) . .
O14 Ca N4 100.06(11) . .
O13 Ca N4 25.63(10) . .
O16A Ca N4 72.2(5) . .
O11 Ca N4 25.52(9) . .
N5A Ca N4 84.0(4) . .
N5B Ca N4 88.4(5) . .
O12 N4 O11 122.5(4) . .
O12 N4 O13 121.5(4) . .
O11 N4 O13 116.0(3) . .
O12 N4 Ca 169.8(3) . .
O11 N4 Ca 59.26(19) . .
O13 N4 Ca 58.1(2) . .
N4 O11 Ca 95.2(2) . .
N4 O13 Ca 96.2(2) . .
N5A O14 N5B 20.9(12) . .
N5A O14 Ca 97.8(9) . .
N5B O14 Ca 91.9(10) . .
O14 N5A O15A 122.8(16) . .
O14 N5A O16A 117.1(18) . .
O15A N5A O16A 120.0(19) . .
O14 N5A Ca 58.6(8) . .
O15A N5A Ca 172.1(11) . .
O16A N5A Ca 59.9(13) . .
N5A O16A Ca 94.0(14) . .
O16B N5B O15B 120(2) . .
O16B N5B O14 117(2) . .
O15B N5B O14 122.7(17) . .
O16B N5B Ca 57.8(18) . .
O15B N5B Ca 178.2(14) . .
O14 N5B Ca 59.1(9) . .
N5B O16B Ca 96(2) . .
O17 C27 C28 121.7(5) . .
O17 C27 C29A 125.1(6) . .
C28 C27 C29A 111.9(6) . .
O17 C27 C29B 108.2(10) . .
C28 C27 C29B 124.6(10) . .
C29A C27 C29B 38.4(11) . .
O18 C31 C32A 140.6(9) . .
O18 C31 C33 119.8(7) . .
C32A C31 C33 97.9(7) . .
O18 C31 C32B 115.4(11) . .
C32A C31 C32B 39.3(8) . .
C33 C31 C32B 121.3(11) . .
C34 O19 Ca 143.0(3) . .
O19 C34 C35 120.1(5) . .
O19 C34 C36 121.8(4) . .
C35 C34 C36 118.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.426(3) .
S1 O2 1.430(2) .
S1 N1 1.626(3) .
S1 C1 1.786(3) .
S2 O4 1.433(2) .
S2 O3 1.435(3) .
S2 N2 1.616(3) .
S2 C8 1.779(3) .
S3 O6 1.430(3) .
S3 O5 1.442(2) .
S3 N3 1.613(3) .
S3 C6 1.773(3) .
N1 C18 1.463(5) .
N1 C17 1.469(4) .
N2 C21 1.470(5) .
N2 C20 1.474(5) .
N3 C24 1.476(5) .
N3 C23 1.490(5) .
O7 C19 1.428(5) .
O7 Ca 2.368(3) 1_545
O8 C22 1.428(4) .
O8 Ca 2.396(3) 2_665
O9 C25 1.448(4) .
O9 Ca 2.409(3) .
O10 C13 1.373(4) .
O10 C26 1.420(4) .
C1 C14 1.392(5) .
C1 C2 1.409(5) .
C2 C3 1.426(5) .
C2 C15 1.431(4) .
C3 C4 1.358(5) .
C4 C5 1.425(4) .
C5 C6 1.413(4) .
C5 C16 1.432(5) .
C6 C7 1.381(5) .
C7 C8 1.379(5) .
C8 C9 1.424(4) .
C9 C10 1.431(5) .
C9 C16 1.435(4) .
C10 C11 1.342(5) .
C11 C12 1.431(5) .
C12 C15 1.406(5) .
C12 C13 1.413(5) .
C13 C14 1.371(5) .
C15 C16 1.441(4) .
C18 C19 1.519(5) .
C21 C22 1.515(5) .
C24 C25 1.517(5) .
Ca O7 2.368(3) 1_565
Ca O8 2.396(3) 2_665
Ca O19 2.417(3) .
Ca O16B 2.44(3) .
Ca O14 2.459(3) .
Ca O13 2.472(4) .
Ca O16A 2.48(2) .
Ca O11 2.497(3) .
Ca N5A 2.86(2) .
Ca N5B 2.87(3) .
Ca N4 2.893(4) .
N4 O12 1.225(4) .
N4 O11 1.252(4) .
N4 O13 1.259(5) .
O14 N5A 1.15(2) .
O14 N5B 1.39(2) .
N5A O15A 1.23(2) .
N5A O16A 1.26(2) .
N5B O16B 1.25(3) .
N5B O15B 1.27(3) .
O17 C27 1.209(6) .
C27 C28 1.488(7) .
C27 C29A 1.489(10) .
C27 C29B 1.52(2) .
O18 C31 1.155(8) .
C31 C32A 1.498(11) .
C31 C33 1.593(12) .
C31 C32B 1.61(2) .
O19 C34 1.211(5) .
C34 C35 1.495(7) .
C34 C36 1.499(7) .
