#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033108.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_7033108
loop_
_publ_author_name
'Zhao, Shu-Na'
'Song, Xue-Zhi'
'Zhu, Min'
'Meng, Xing'
'Wu, Lan-Lan'
'Song, Shu-Yan'
'Wang, Cheng'
'Zhang, Hong-Jie'
_publ_section_title
;
 Assembly of three coordination polymers based on a sulfonic-carboxylic
 ligand showing high proton conductivity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              948
_journal_page_last               954
_journal_paper_doi               10.1039/c4dt02870h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C27 H37 Ca2 N5 O15 S2'
_chemical_formula_weight         815.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.539(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4784(15)
_cell_length_b                   13.8157(15)
_cell_length_c                   19.3044(19)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.18
_cell_volume                     3737.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10847
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     451
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1996
_reflns_number_total             3392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02870h2.cif
_cod_data_source_block           Ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033108--7033110.cif.
;
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7033108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.09796(6) 0.45358(7) 0.19342(5) 0.0441(3) Uani 1 1 d . . .
S1 S 0.05363(9) 0.24547(11) 0.07124(7) 0.0530(4) Uani 1 1 d . . .
O1 O 0.0342(3) 0.4563(3) -0.15127(19) 0.0725(11) Uani 1 1 d . . .
O2 O 0.1469(3) 0.4435(3) -0.20887(17) 0.0751(11) Uani 1 1 d . . .
O3 O 0.0570(7) 0.3378(8) 0.1004(5) 0.062(3) Uani 0.614(8) 1 d PU A 1
O4 O 0.0445(5) 0.1693(6) 0.1258(5) 0.085(3) Uani 0.614(8) 1 d PU A 1
O5 O -0.0125(5) 0.2300(5) 0.0059(3) 0.067(2) Uani 0.614(8) 1 d PU A 1
O3B O 0.0882(13) 0.3127(13) 0.1301(8) 0.066(4) Uani 0.386(8) 1 d PU A 2
O4B O 0.0544(8) 0.1510(7) 0.0834(6) 0.059(3) Uani 0.386(8) 1 d PU A 2
O5B O -0.0442(7) 0.2861(11) 0.0274(7) 0.087(4) Uani 0.386(8) 1 d PU A 2
C1 C 0.1722(5) 0.2195(5) 0.0614(3) 0.0382(19) Uani 0.614(8) 1 d PDU . 1
C2 C 0.2040(7) 0.2613(9) 0.0046(5) 0.034(3) Uani 0.614(8) 1 d PDU . 1
C3 C 0.1446(7) 0.3242(6) -0.0443(4) 0.047(2) Uani 0.614(8) 1 d PDU A 1
H3A H 0.0865 0.3418 -0.0357 0.056 Uiso 0.614(8) 1 calc PR A 1
C5 C 0.2667(6) 0.3409(6) -0.1121(5) 0.044(2) Uani 0.614(8) 1 d PDU . 1
C1B C 0.1278(8) 0.2778(8) 0.0102(5) 0.034(3) Uani 0.386(8) 1 d PDU A 2
C2B C 0.0973(9) 0.3378(10) -0.0522(6) 0.039(3) Uani 0.386(8) 1 d PDU A 2
H2BA H 0.0362 0.3640 -0.0636 0.047 Uiso 0.386(8) 1 calc PR A 2
C3B C 0.2228(10) 0.2418(15) 0.0253(7) 0.035(4) Uani 0.386(8) 1 d PDU . 2
C5B C 0.2450(9) 0.3143(9) -0.0879(6) 0.036(3) Uani 0.386(8) 1 d PDU . 2
C4 C 0.1661(4) 0.3593(3) -0.1011(2) 0.0535(13) Uani 1 1 d D . .
C6 C 0.1116(4) 0.4248(3) -0.1582(2) 0.0481(12) Uani 1 1 d . A .
O6 O 0.1786(3) 0.5280(3) 0.1195(2) 0.0924(14) Uani 1 1 d . A .
N1 N 0.2363(4) 0.5702(4) 0.0263(3) 0.0902(17) Uani 1 1 d . A .
C7 C 0.1716(5) 0.5642(5) 0.0603(4) 0.092(2) Uani 1 1 d . . .
H7A H 0.1124 0.5903 0.0377 0.111 Uiso 1 1 calc R A .
C8 C 0.3241(6) 0.5227(7) 0.0515(5) 0.146(4) Uani 1 1 d . . .
H8A H 0.3263 0.4934 0.0969 0.219 Uiso 1 1 calc R A .
H8B H 0.3751 0.5686 0.0567 0.219 Uiso 1 1 calc R . .
H8C H 0.3309 0.4736 0.0179 0.219 Uiso 1 1 calc R . .
C9 C 0.2224(6) 0.6187(6) -0.0432(3) 0.150(4) Uani 1 1 d . . .
H9A H 0.1607 0.6490 -0.0556 0.224 Uiso 1 1 calc R A .
H9B H 0.2263 0.5720 -0.0791 0.224 Uiso 1 1 calc R . .
H9C H 0.2709 0.6669 -0.0403 0.224 Uiso 1 1 calc R . .
O7 O 0.2386(4) 0.3768(4) 0.2501(3) 0.126(2) Uani 1 1 d . A .
N2 N 0.3844(4) 0.3525(5) 0.3198(3) 0.0948(18) Uani 1 1 d . . .
C10 C 0.3101(7) 0.4097(7) 0.2914(5) 0.090(3) Uani 0.766(10) 1 d PU A 1
H10A H 0.3128 0.4751 0.3031 0.108 Uiso 0.766(10) 1 calc PR A 1
C11 C 0.4649(8) 0.3985(8) 0.3754(6) 0.123(4) Uani 0.766(10) 1 d PU A 1
H11A H 0.4426 0.4570 0.3925 0.184 Uiso 0.766(10) 1 calc PR A 1
H11B H 0.5167 0.4131 0.3543 0.184 Uiso 0.766(10) 1 calc PR A 1
H11C H 0.4864 0.3544 0.4146 0.184 Uiso 0.766(10) 1 calc PR A 1
C12 C 0.3836(10) 0.2541(8) 0.3136(7) 0.162(6) Uani 0.766(10) 1 d PU A 1
H12A H 0.3201 0.2305 0.3097 0.242 Uiso 0.766(10) 1 calc PR A 1
H12B H 0.4263 0.2265 0.3551 0.242 Uiso 0.766(10) 1 calc PR A 1
H12C H 0.4037 0.2362 0.2716 0.242 Uiso 0.766(10) 1 calc PR A 1
C10B C 0.313(3) 0.327(3) 0.263(2) 0.127(9) Uani 0.234(10) 1 d PU A 2
H10B H 0.3193 0.2744 0.2344 0.153 Uiso 0.234(10) 1 calc PR A 2
C11B C 0.473(3) 0.279(3) 0.313(2) 0.145(11) Uani 0.234(10) 1 d PU A 2
H11D H 0.4477 0.2287 0.2792 0.218 Uiso 0.234(10) 1 calc PR A 2
H11E H 0.5011 0.2511 0.3588 0.218 Uiso 0.234(10) 1 calc PR A 2
H11F H 0.5197 0.3153 0.2967 0.218 Uiso 0.234(10) 1 calc PR A 2
C12B C 0.398(3) 0.420(3) 0.350(3) 0.134(11) Uani 0.234(10) 1 d PU A 2
H12D H 0.3390 0.4559 0.3424 0.201 Uiso 0.234(10) 1 calc PR A 2
H12E H 0.4436 0.4578 0.3333 0.201 Uiso 0.234(10) 1 calc PR A 2
H12F H 0.4215 0.4064 0.3997 0.201 Uiso 0.234(10) 1 calc PR A 2
O8 O 0.0000 0.3548(3) 0.2500 0.0601(13) Uani 1 2 d S . .
N3 N 0.031(3) 0.1937(9) 0.254(2) 0.138(18) Uani 0.50 1 d P . .
C13 C -0.0223(17) 0.2702(9) 0.245(2) 0.083(6) Uani 0.50 1 d PU . .
H13A H -0.0772 0.2574 0.2068 0.099 Uiso 0.50 1 d PR A .
C14 C 0.1314(14) 0.2028(15) 0.2911(12) 0.167(9) Uani 0.50 1 d PU . .
H14A H 0.1529 0.2683 0.2896 0.251 Uiso 0.50 1 d PR A .
H14B H 0.1402 0.1830 0.3400 0.251 Uiso 0.50 1 d PR . .
H14C H 0.1675 0.1610 0.2679 0.251 Uiso 0.50 1 d PR . .
C15 C 0.0336(14) 0.0980(10) 0.2616(16) 0.146(7) Uani 0.50 1 d PU . .
H15A H -0.0314 0.0806 0.2398 0.219 Uiso 0.50 1 d PR . .
H15B H 0.0754 0.0617 0.2398 0.219 Uiso 0.50 1 d PR . .
H15C H 0.0481 0.0836 0.3119 0.219 Uiso 0.50 1 d 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'
Ca Ca 0.2262 0.3064 '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'
S S 0.1246 0.1234 '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 O3B 110.1(4) 5_565 .
O1 Ca1 O6 92.65(15) 5_565 .
O3B Ca1 O6 91.2(4) . .
O1 Ca1 O7 171.79(18) 5_565 .
O3B Ca1 O7 78.0(4) . .
O6 Ca1 O7 88.57(19) . .
O1 Ca1 O2 90.76(14) 5_565 6_566
O3B Ca1 O2 157.0(4) . 6_566
O6 Ca1 O2 97.54(15) . 6_566
O7 Ca1 O2 81.03(17) . 6_566
O1 Ca1 O3 94.1(2) 5_565 .
O3B Ca1 O3 17.8(4) . .
O6 Ca1 O3 84.3(3) . .
O7 Ca1 O3 94.1(3) . .
O2 Ca1 O3 174.7(2) 6_566 .
O1 Ca1 O8 86.20(12) 5_565 .
O3B Ca1 O8 78.2(4) . .
O6 Ca1 O8 168.27(13) . .
O7 Ca1 O8 94.24(17) . .
O2 Ca1 O8 94.15(12) 6_566 .
O3 Ca1 O8 84.1(3) . .
O1 Ca1 C13 103.8(4) 5_565 2
O3B Ca1 C13 61.9(7) . 2
O6 Ca1 C13 151.9(5) . 2
O7 Ca1 C13 78.4(5) . 2
O2 Ca1 C13 104.8(7) 6_566 2
O3 Ca1 C13 72.1(7) . 2
O8 Ca1 C13 20.9(4) . 2
O1 Ca1 C10 155.4(2) 5_565 .
O3B Ca1 C10 94.3(5) . .
O6 Ca1 C10 83.75(19) . .
O7 Ca1 C10 17.0(2) . .
O2 Ca1 C10 65.7(2) 6_566 .
O3 Ca1 C10 109.7(3) . .
O8 Ca1 C10 102.05(16) . .
C13 Ca1 C10 89.9(6) 2 .
O1 Ca1 Ca1 62.76(10) 5_565 2
O3B Ca1 Ca1 109.6(4) . 2
O6 Ca1 Ca1 151.70(11) . 2
O7 Ca1 Ca1 113.79(15) . 2
O2 Ca1 Ca1 70.71(10) 6_566 2
O3 Ca1 Ca1 109.8(3) . 2
O8 Ca1 Ca1 34.38(10) . 2
C13 Ca1 Ca1 54.9(5) 2 2
C10 Ca1 Ca1 112.40(15) . 2
O4B S1 O3 146.5(6) . .
O4B S1 O5 89.0(6) . .
O3 S1 O5 117.0(4) . .
O4B S1 O3B 120.3(7) . .
O3 S1 O3B 29.3(6) . .
O5 S1 O3B 145.8(7) . .
O4B S1 O4 36.1(4) . .
O3 S1 O4 110.8(5) . .
O5 S1 O4 111.2(4) . .
O3B S1 O4 88.5(7) . .
O4B S1 O5B 114.6(7) . .
O3 S1 O5B 79.9(6) . .
O5 S1 O5B 40.6(5) . .
O3B S1 O5B 106.4(8) . .
O4 S1 O5B 113.6(5) . .
O4B S1 C1 81.8(5) . .
O3 S1 C1 106.6(5) . .
O5 S1 C1 109.2(4) . .
O3B S1 C1 93.4(7) . .
O4 S1 C1 100.7(4) . .
O5B S1 C1 140.3(5) . .
O4B S1 C1B 111.9(6) . .
O3 S1 C1B 94.0(6) . .
O5 S1 C1B 80.6(4) . .
O3B S1 C1B 101.8(8) . .
O4 S1 C1B 141.3(4) . .
O5B S1 C1B 99.3(5) . .
C1 S1 C1B 42.2(3) . .
C6 O1 Ca1 149.6(3) . 5_565
C6 O2 Ca1 131.8(3) . 6_565
S1 O3 Ca1 154.7(6) . .
S1 O3B Ca1 157.6(10) . .
C2 C1 C5 120.6(7) . 7
C2 C1 S1 120.1(6) . .
C5 C1 S1 119.2(5) 7 .
C3 C2 C1 120.6(8) . .
C3 C2 C2 119.1(10) . 7
C1 C2 C2 120.3(10) . 7
C4 C3 C2 124.0(8) . .
C4 C3 H3A 118.0 . .
C2 C3 H3A 118.0 . .
C1 C5 C4 116.6(7) 7 .
C3B C1B C2B 116.8(9) . .
C3B C1B S1 118.3(7) . .
C2B C1B S1 124.9(8) . .
C1B C2B C4 120.5(9) . .
C1B C2B H2BA 119.7 . .
C4 C2B H2BA 119.7 . .
C5B C3B C3B 123.8(15) 7 7
C5B C3B C1B 117.4(9) 7 .
C3B C3B C1B 118.6(14) 7 .
C4 C5B C3B 121.9(11) . 7
C5B C4 C3 92.3(7) . .
C5B C4 C6 136.9(7) . .
C3 C4 C6 130.8(6) . .
C5B C4 C5 27.8(5) . .
C3 C4 C5 119.1(6) . .
C6 C4 C5 109.9(5) . .
C5B C4 C2B 117.6(8) . .
C3 C4 C2B 25.9(4) . .
C6 C4 C2B 105.2(6) . .
C5 C4 C2B 144.9(6) . .
O2 C6 O1 125.0(5) . .
O2 C6 C4 117.7(5) . .
O1 C6 C4 117.3(5) . .
C7 O6 Ca1 145.4(4) . .
C7 N1 C8 120.7(7) . .
C7 N1 C9 123.4(7) . .
C8 N1 C9 115.7(6) . .
O6 C7 N1 127.3(7) . .
O6 C7 H7A 116.3 . .
N1 C7 H7A 116.3 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10 O7 C10B 61.9(18) . .
C10 O7 Ca1 129.6(6) . .
C10B O7 Ca1 163.5(18) . .
C12B N2 C10 74(3) . .
C12B N2 C10B 131(3) . .
C10 N2 C10B 56.6(14) . .
C12B N2 C12 154(3) . .
C10 N2 C12 124.4(9) . .
C10B N2 C12 71.4(16) . .
C12B N2 C11 43(2) . .
C10 N2 C11 116.1(9) . .
C10B N2 C11 169.1(18) . .
C12 N2 C11 118.0(7) . .
C12B N2 C11B 122(3) . .
C10 N2 C11B 152.0(14) . .
C10B N2 C11B 103(2) . .
C12 N2 C11B 51.3(15) . .
C11 N2 C11B 80.9(13) . .
O7 C10 N2 120.6(10) . .
O7 C10 Ca1 33.4(4) . .
N2 C10 Ca1 154.0(8) . .
O7 C10 H10A 119.7 . .
N2 C10 H10A 119.7 . .
Ca1 C10 H10A 86.3 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O7 C10B N2 118(3) . .
O7 C10B H10B 121.2 . .
N2 C10B H10B 121.2 . .
N2 C11B H11D 109.5 . .
N2 C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
N2 C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
N2 C12B H12D 109.5 . .
N2 C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
N2 C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C13 O8 C13 30(2) . 2
C13 O8 Ca1 113.7(13) . 2
C13 O8 Ca1 133.5(15) 2 2
C13 O8 Ca1 133.5(15) . .
C13 O8 Ca1 113.7(13) 2 .
Ca1 O8 Ca1 111.24(19) 2 .
N3 N3 C13 83(2) 2 2
N3 N3 C13 54.5(17) 2 .
C13 N3 C13 29(2) 2 .
N3 N3 C15 90.8(16) 2 .
C13 N3 C15 170(4) 2 .
C13 N3 C15 145(3) . .
N3 N3 C14 160(7) 2 .
C13 N3 C14 91(3) 2 .
C13 N3 C14 119(3) . .
C15 N3 C14 92(2) . .
N3 N3 C15 55.9(16) 2 2
C13 N3 C15 139(4) 2 2
C13 N3 C15 110(3) . 2
C15 N3 C15 36.8(15) . 2
C14 N3 C15 129(2) . 2
C13 C13 N3 97(3) 2 2
C13 C13 O8 75.0(11) 2 .
N3 C13 O8 171(4) 2 .
C13 C13 N3 54.6(18) 2 .
N3 C13 N3 43(3) 2 .
O8 C13 N3 130(2) . .
C13 C13 C14 148(2) 2 2
N3 C13 C14 53(3) 2 2
O8 C13 C14 136(2) . 2
N3 C13 C14 94(2) . 2
C13 C13 Ca1 109(4) 2 2
N3 C13 Ca1 138(3) 2 2
O8 C13 Ca1 45.4(9) . 2
N3 C13 Ca1 151(3) . 2
C14 C13 Ca1 102.1(11) 2 2
C13 C13 H13A 144.6 2 .
N3 C13 H13A 75.4 2 .
O8 C13 H13A 112.8 . .
N3 C13 H13A 107.6 . .
C14 C13 H13A 30.1 2 .
Ca1 C13 H13A 98.2 2 .
N3 C14 C13 35.9(8) . 2
N3 C14 C15 41.6(9) . .
C13 C14 C15 77.1(11) 2 .
N3 C14 H14A 111.0 . .
C13 C14 H14A 76.3 2 .
C15 C14 H14A 152.1 . .
N3 C14 H14B 109.4 . .
C13 C14 H14B 114.5 2 .
C15 C14 H14B 89.0 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 108.0 . .
C13 C14 H14C 130.5 2 .
C15 C14 H14C 82.1 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C15 C15 N3 87(2) 2 .
C15 C15 N3 55.8(15) 2 2
N3 C15 N3 33(3) . 2
C15 C15 C14 133.7(8) 2 .
N3 C15 C14 46(2) . .
N3 C15 C14 78.3(15) 2 .
C15 C15 H15A 14.5 2 .
N3 C15 H15A 101.9 . .
N3 C15 H15A 70.1 2 .
C14 C15 H15A 148.2 . .
C15 C15 H15B 118.0 2 .
N3 C15 H15B 118.0 . .
N3 C15 H15B 138.8 2 .
C14 C15 H15B 91.3 . .
H15A C15 H15B 109.5 . .
C15 C15 H15C 114.1 2 .
N3 C15 H15C 108.2 . .
N3 C15 H15C 109.1 2 .
C14 C15 H15C 84.4 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.257(4) 5_565
Ca1 O3B 2.284(18) .
Ca1 O6 2.300(4) .
Ca1 O7 2.313(5) .
Ca1 O2 2.326(3) 6_566
Ca1 O3 2.366(12) .
Ca1 O8 2.418(3) .
Ca1 C13 3.11(2) 2
Ca1 C10 3.235(10) .
Ca1 Ca1 3.9912(17) 2
S1 O4B 1.326(10) .
S1 O3 1.390(12) .
S1 O5 1.396(6) .
S1 O3B 1.455(18) .
S1 O4 1.517(7) .
S1 O5B 1.560(10) .
S1 C1 1.810(7) .
S1 C1B 1.838(10) .
O1 C6 1.240(5) .
O1 Ca1 2.257(4) 5_565
O2 C6 1.239(5) .
O2 Ca1 2.326(3) 6_565
C1 C2 1.415(9) .
C1 C5 1.415(9) 7
C2 C3 1.406(11) .
C2 C2 1.421(17) 7
C3 C4 1.306(9) .
C3 H3A 0.9300 .
C5 C1 1.415(9) 7
C5 C4 1.545(9) .
C1B C3B 1.424(12) .
C1B C2B 1.437(12) .
C2B C4 1.563(12) .
C2B H2BA 0.9300 .
C3B C5B 1.412(13) 7
C3B C3B 1.417(16) 7
C5B C4 1.270(11) .
C5B C3B 1.412(13) 7
C4 C6 1.489(6) .
O6 C7 1.229(7) .
N1 C7 1.274(7) .
N1 C8 1.405(9) .
N1 C9 1.467(8) .
C7 H7A 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
O7 C10 1.225(11) .
O7 C10B 1.25(3) .
N2 C12B 1.09(4) .
N2 C10 1.336(10) .
N2 C10B 1.35(4) .
N2 C12 1.365(11) .
N2 C11 1.511(12) .
N2 C11B 1.66(3) .
C10 H10A 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10B H10B 0.9300 .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
O8 C13 1.210(13) .
O8 C13 1.210(13) 2
O8 Ca1 2.418(3) 2
N3 N3 0.88(7) 2
N3 C13 1.065(14) 2
N3 C13 1.30(3) .
N3 C15 1.331(16) .
N3 C14 1.45(5) .
N3 C15 1.61(3) 2
C13 C13 0.63(5) 2
C13 N3 1.065(14) 2
C13 C14 1.82(3) 2
C13 Ca1 3.11(2) 2
C13 H13A 0.9599 .
C14 C13 1.82(3) 2
C14 C15 2.00(3) .
C14 H14A 0.9600 .
C14 H14B 0.9599 .
C14 H14C 0.9600 .
C15 C15 0.96(4) 2
C15 N3 1.61(3) 2
C15 H15A 0.9600 .
C15 H15B 0.9598 .
C15 H15C 0.9601 .
