#------------------------------------------------------------------------------
#$Date: 2021-01-04 20:15:07 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127750.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_7127750
loop_
_publ_author_name
'Ke, Hua'
'Hu, Fen'
'Meng, Lingyi'
'Chen, Qi-Hua'
'Lai, Qian-Sheng'
'Li, Ze-Chen'
'Huang, Ze-Long'
'Liao, Jian-Zhen'
'Qiu, Jian-Ding'
'Lu, Can-Zhong'
_publ_section_title
;
 Ultrastable radical-doped coordination compounds with antimicrobial
 activity against antibiotic-resistant bacteria.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14353
_journal_page_last               14356
_journal_paper_doi               10.1039/d0cc06379g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C18 H16 Ca N2 O12 S2'
_chemical_formula_sum            'C18 H16 Ca N2 O12 S2'
_chemical_formula_weight         556.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.766(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8177(3)
_cell_length_b                   28.7454(7)
_cell_length_c                   8.9688(3)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4790
_cell_measurement_theta_min      5.4270
_cell_volume                     2152.46(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 117.00   0.50    0.14    --   47.20  77.00-150.00  184
  2  ω     36.00 114.00   0.50    0.14    --   47.20  37.00-180.00  156
  3  ω     34.00 115.00   0.50    0.54    --  103.25 -45.00 -90.00  162
  4  ω     71.00 103.00   0.50    0.54    --  103.25 -94.00-180.00   64
  5  ω     58.00  83.00   0.50    0.54    --  103.25 -94.00-150.00   50
  6  ω     33.00 108.00   0.50    0.54    --  103.25 -30.00 -90.00  150
  7  ω     57.00  88.00   0.50    0.14    --   47.20-128.00 -32.00   62
  8  ω     40.00  65.00   0.50    0.14    --   47.20-141.00 156.00   50
  9  ω     70.00 127.00   0.50    0.54    --  103.25-141.00 156.00  114
 10  ω     36.00  68.00   0.50    0.54    --  103.25-141.00 156.00   64
 11  ω     92.00 146.00   0.50    0.54    --  103.25  45.00 120.00  108
 12  ω     92.00 175.00   0.50    0.54    --  103.25 125.00 150.00  166
 13  ω    -75.00 -50.00   0.50    0.14    --  -47.20 128.00  42.00   50
 14  ω   -129.00 -37.00   0.50    0.54    -- -101.00 141.00-146.00  184
 15  ω   -170.00-145.00   0.50    0.54    -- -101.00 -61.00  60.00   50
 16  ω   -128.00 -87.00   0.50    0.54    -- -101.00 -61.00  60.00   82
 17  ω   -110.00 -69.00   0.50    0.14    --  -47.20-128.00 -32.00   82
 18  ω   -119.00 -62.00   0.50    0.14    --  -47.20-141.00 156.00  114
 19  ω   -119.00 -94.00   0.50    0.54    -- -101.00-128.00 -32.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105984000
_diffrn_orient_matrix_UB_12      -0.0533312000
_diffrn_orient_matrix_UB_13      -0.0167674000
_diffrn_orient_matrix_UB_21      0.0187121000
_diffrn_orient_matrix_UB_22      -0.0044481000
_diffrn_orient_matrix_UB_23      0.1761873000
_diffrn_orient_matrix_UB_31      -0.1833088000
_diffrn_orient_matrix_UB_32      0.0026488000
_diffrn_orient_matrix_UB_33      -0.0397686000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14444
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.173
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0939P)²+2.7242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3708
_reflns_number_total             4269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06379g2.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        2152.46(11)
_cod_database_code               7127750
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S Ca'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.635
_shelx_estimated_absorpt_t_min   0.521
_diffrn_oxdiff_digest_frames
;
014f5038d5fee4f352013a4eceee72670900047456d
;
_diffrn_oxdiff_digest_hkl
;
011589064a3bff358061f43697dade13caaf20
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O12-H12A = O12-H12B
 0.85 with sigma of 0.02
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 H12A-H12B
 1.34 with sigma of 0.04
 H11A-H11B
 1.34 with sigma of 0.04
 Ca1-H12A \\sim Ca1-H12B
 with sigma of 0.02
 Ca1-H11A \\sim Ca1-H11B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C1(H1A,H1B), C11(H11C,H11D)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C8(H8), C18(H18), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.618
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.55916(8) 0.75401(2) 0.25409(8) 0.0314(2) Uani 1 1 d D . . . .
S1 S 0.80441(9) 0.65879(3) 0.49571(9) 0.0294(2) Uani 1 1 d . . . . .
S2 S 0.14414(10) 0.71969(3) 0.14821(11) 0.0369(2) Uani 1 1 d . . . . .
O2 O 0.8547(3) 0.62053(9) 0.4197(3) 0.0393(6) Uani 1 1 d . . . . .
O5 O 0.6660(3) 0.51708(10) 0.6148(3) 0.0466(7) Uani 1 1 d . . . . .
O4 O 0.7013(4) 0.63077(9) 0.9739(4) 0.0496(7) Uani 1 1 d . . . . .
O3 O 0.9389(3) 0.68252(10) 0.6065(4) 0.0501(7) Uani 1 1 d . . . . .
O6 O 0.3061(4) 0.73012(12) 0.2416(4) 0.0572(8) Uani 1 1 d . . . . .
O1 O 0.6976(4) 0.69056(11) 0.3843(4) 0.0545(8) Uani 1 1 d . . . . .
O10 O 0.2836(4) 0.62000(10) 0.5757(4) 0.0540(7) Uani 1 1 d . . . . .
O12 O 0.7874(4) 0.79084(12) 0.2197(5) 0.0591(8) Uani 1 1 d D . . . .
H12A H 0.785(5) 0.8188(9) 0.187(7) 0.089 Uiso 1 1 d DR . . . .
H12B H 0.853(5) 0.7770(12) 0.184(7) 0.089 Uiso 1 1 d DR . . . .
O9 O 0.0215(4) 0.56385(11) 0.0881(4) 0.0593(8) Uani 1 1 d . . . . .
N2 N 0.1539(4) 0.59161(11) 0.3326(4) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.6922(3) 0.57288(10) 0.8009(4) 0.0349(6) Uani 1 1 d . . . . .
O7 O 0.1338(4) 0.70507(12) -0.0090(3) 0.0602(8) Uani 1 1 d . . . . .
O8 O 0.0346(5) 0.75679(12) 0.1456(6) 0.0840(14) Uani 1 1 d . . . . .
C13 C 0.1296(4) 0.55207(11) 0.5653(4) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.7901(4) 0.60132(13) 0.7286(4) 0.0369(8) Uani 1 1 d . . . . .
H2A H 0.846344 0.580888 0.678028 0.044 Uiso 1 1 calc R . . . .
H2B H 0.869681 0.618374 0.810571 0.044 Uiso 1 1 calc R . . . .
C7 C 0.6410(4) 0.52945(12) 0.7350(4) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.5840(4) 0.56005(11) 1.0182(4) 0.0320(7) Uani 1 1 d . . . . .
C17 C 0.1631(4) 0.54946(13) 0.7258(4) 0.0376(7) Uani 1 1 d . . . . .
H17 H 0.226764 0.572123 0.790291 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6628(4) 0.59131(12) 0.9326(4) 0.0359(7) Uani 1 1 d . . . . .
C12 C 0.1955(4) 0.59063(13) 0.4961(5) 0.0399(8) Uani 1 1 d . . . . .
O11 O 0.5373(7) 0.70854(18) 0.0336(5) 0.1036(19) Uani 1 1 d D . . . .
H11A H 0.611(6) 0.692(3) 0.019(6) 0.155 Uiso 1 1 d DR . . . .
H11B H 0.476(8) 0.713(3) -0.059(3) 0.155 Uiso 1 1 d DR . . . .
C8 C 0.5606(4) 0.57465(13) 1.1553(4) 0.0392(8) Uani 1 1 d . . . . .
H8 H 0.591714 0.604394 1.193871 0.047 Uiso 1 1 calc R . . . .
C16 C 0.0545(5) 0.55952(13) 0.2300(4) 0.0401(8) Uani 1 1 d . . . . .
C10 C 0.0873(4) 0.67165(13) 0.2396(5) 0.0392(8) Uani 1 1 d . . . . .
H10A H 0.081081 0.680944 0.341436 0.047 Uiso 1 1 calc R . . . .
H10B H -0.017973 0.661040 0.175674 0.047 Uiso 1 1 calc R . . . .
C1 C 0.6896(4) 0.63544(12) 0.6081(4) 0.0364(7) Uani 1 1 d . . . . .
H1A H 0.653448 0.660396 0.661225 0.044 Uiso 1 1 calc R . . . .
H1B H 0.595912 0.619731 0.538911 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2070(5) 0.63210(13) 0.2612(5) 0.0462(9) Uani 1 1 d . . . . .
H11C H 0.216103 0.623400 0.159910 0.055 Uiso 1 1 calc R . . . .
H11D H 0.311531 0.642217 0.328523 0.055 Uiso 1 1 calc R . . . .
C5 C 0.5369(4) 0.51495(11) 0.9590(4) 0.0299(7) Uani 1 1 d . . . . .
C14 C 0.0300(4) 0.51830(11) 0.4658(4) 0.0305(7) Uani 1 1 d . . . . .
C6 C 0.5591(4) 0.49897(12) 0.8188(4) 0.0318(7) Uani 1 1 d . . . . .
C15 C -0.0081(4) 0.52066(12) 0.3016(4) 0.0325(7) Uani 1 1 d . . . . .
C18 C 0.1021(4) 0.51299(13) 0.7929(4) 0.0382(8) Uani 1 1 d . . . . .
H18 H 0.125197 0.511521 0.901514 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4898(5) 0.54462(13) 1.2366(4) 0.0396(8) Uani 1 1 d . . . . .
H9 H 0.475773 0.554532 1.330035 0.048 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 0.0181 0.0091 '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 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
O3 Ca1 S2 108.86(8) 4_575 4_676 ?
O3 Ca1 O12 79.93(11) 4_575 . ?
O3 Ca1 O7 93.84(11) 4_575 4_676 ?
O3 Ca1 O11 93.41(13) 4_575 . ?
O6 Ca1 S2 90.16(9) . 4_676 ?
O6 Ca1 O3 87.06(12) . 4_575 ?
O6 Ca1 O12 166.62(12) . . ?
O6 Ca1 O7 100.36(13) . 4_676 ?
O6 Ca1 O11 88.68(19) . . ?
O1 Ca1 S2 75.43(9) . 4_676 ?
O1 Ca1 O3 173.57(11) . 4_575 ?
O1 Ca1 O6 97.83(12) . . ?
O1 Ca1 O12 94.92(12) . . ?
O1 Ca1 O7 89.39(12) . 4_676 ?
O1 Ca1 O11 82.58(13) . . ?
O12 Ca1 S2 96.96(10) . 4_676 ?
O7 Ca1 S2 18.49(9) 4_676 4_676 ?
O7 Ca1 O12 83.75(14) 4_676 . ?
O11 Ca1 S2 157.61(12) . 4_676 ?
O11 Ca1 O12 89.0(2) . . ?
O11 Ca1 O7 168.68(15) . 4_676 ?
O2 S1 O3 112.07(17) . . ?
O2 S1 O1 112.66(17) . . ?
O2 S1 C1 107.42(16) . . ?
O3 S1 O1 112.45(19) . . ?
O3 S1 C1 106.23(18) . . ?
O1 S1 C1 105.44(17) . . ?
O6 S2 Ca1 113.52(14) . 4_575 ?
O6 S2 O7 111.6(2) . . ?
O6 S2 C10 105.73(18) . . ?
O7 S2 Ca1 30.73(13) . 4_575 ?
O7 S2 C10 106.74(19) . . ?
O8 S2 Ca1 84.1(2) . 4_575 ?
O8 S2 O6 113.1(3) . . ?
O8 S2 O7 111.7(3) . . ?
O8 S2 C10 107.4(2) . . ?
C10 S2 Ca1 130.41(14) . 4_575 ?
S1 O3 Ca1 153.0(2) . 4_676 ?
S2 O6 Ca1 149.0(2) . . ?
S1 O1 Ca1 165.9(2) . . ?
Ca1 O12 H12A 122(3) . . ?
Ca1 O12 H12B 123(3) . . ?
H12A O12 H12B 105(4) . . ?
C12 N2 C16 125.3(3) . . ?
C12 N2 C11 117.4(3) . . ?
C16 N2 C11 117.0(3) . . ?
C7 N1 C2 117.6(3) . . ?
C3 N1 C2 117.1(3) . . ?
C3 N1 C7 125.3(3) . . ?
S2 O7 Ca1 130.8(2) . 4_575 ?
C17 C13 C12 120.0(3) . . ?
C17 C13 C14 120.2(3) . . ?
C14 C13 C12 119.8(3) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C1 112.3(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
O5 C7 N1 120.7(3) . . ?
O5 C7 C6 122.1(3) . . ?
N1 C7 C6 117.3(3) . . ?
C8 C4 C3 120.3(3) . . ?
C8 C4 C5 120.4(3) . . ?
C5 C4 C3 119.3(3) . . ?
C13 C17 H17 119.7 . . ?
C13 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
O4 C3 N1 120.5(3) . . ?
O4 C3 C4 122.7(3) . . ?
N1 C3 C4 116.9(3) . . ?
O10 C12 N2 120.6(3) . . ?
O10 C12 C13 122.6(4) . . ?
N2 C12 C13 116.8(3) . . ?
Ca1 O11 H11A 126(3) . . ?
Ca1 O11 H11B 127(3) . . ?
H11A O11 H11B 102(4) . . ?
C4 C8 H8 120.1 . . ?
C4 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
O9 C16 N2 120.7(3) . . ?
O9 C16 C15 122.2(4) . . ?
N2 C16 C15 117.1(3) . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 S2 110.9(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
S1 C1 H1A 109.7 . . ?
S1 C1 H1B 109.7 . . ?
C2 C1 S1 109.9(2) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C11 C10 109.9(3) . . ?
N2 C11 H11C 109.7 . . ?
N2 C11 H11D 109.7 . . ?
C10 C11 H11C 109.7 . . ?
C10 C11 H11D 109.7 . . ?
H11C C11 H11D 108.2 . . ?
C4 C5 C5 119.3(4) . 3_667 ?
C6 C5 C4 121.7(3) . . ?
C6 C5 C5 118.9(4) . 3_667 ?
C14 C14 C13 118.8(4) 3_566 . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 C14 119.9(4) . 3_566 ?
C5 C6 C7 119.3(3) . . ?
C9 C6 C7 120.4(3) 3_667 . ?
C9 C6 C5 120.3(3) 3_667 . ?
C14 C15 C16 119.6(3) . . ?
C18 C15 C16 119.9(3) 3_566 . ?
C18 C15 C14 120.4(3) 3_566 . ?
C17 C18 H18 120.0 . . ?
C15 C18 C17 120.1(3) 3_566 . ?
C15 C18 H18 120.0 3_566 . ?
C8 C9 H9 119.4 . . ?
C6 C9 C8 121.2(3) 3_667 . ?
C6 C9 H9 119.4 3_667 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 S2 3.4530(11) 4_676 ?
Ca1 O3 2.303(3) 4_575 ?
Ca1 O6 2.303(3) . ?
Ca1 O1 2.294(3) . ?
Ca1 O12 2.381(3) . ?
Ca1 O7 2.330(3) 4_676 ?
Ca1 O11 2.326(4) . ?
S1 O2 1.437(3) . ?
S1 O3 1.450(3) . ?
S1 O1 1.454(3) . ?
S1 C1 1.774(3) . ?
S2 O6 1.436(3) . ?
S2 O7 1.446(3) . ?
S2 O8 1.434(3) . ?
S2 C10 1.759(3) . ?
O5 C7 1.221(4) . ?
O4 C3 1.208(4) . ?
O10 C12 1.212(5) . ?
O12 H12A 0.853(19) . ?
O12 H12B 0.844(19) . ?
O9 C16 1.217(5) . ?
N2 C12 1.392(5) . ?
N2 C16 1.395(5) . ?
N2 C11 1.476(5) . ?
N1 C2 1.482(4) . ?
N1 C7 1.393(5) . ?
N1 C3 1.393(5) . ?
C13 C17 1.375(5) . ?
C13 C12 1.478(5) . ?
C13 C14 1.416(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.517(5) . ?
C7 C6 1.484(5) . ?
C4 C3 1.491(5) . ?
C4 C8 1.377(5) . ?
C4 C5 1.412(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(5) . ?
O11 H11A 0.86(2) . ?
O11 H11B 0.84(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(5) . ?
C16 C15 1.481(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C5 C5 1.418(6) 3_667 ?
C5 C6 1.410(5) . ?
C14 C14 1.405(7) 3_566 ?
C14 C15 1.403(5) . ?
C6 C9 1.366(5) 3_667 ?
C15 C18 1.374(5) 3_566 ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 S2 O6 Ca1 -6.0(5) 4_575 . . . ?
Ca1 S2 C10 C11 88.1(3) 4_575 . . . ?
S2 C10 C11 N2 -177.9(3) . . . . ?
O2 S1 O3 Ca1 157.5(4) . . . 4_676 ?
O2 S1 O1 Ca1 -147.3(8) . . . . ?
O2 S1 C1 C2 59.3(3) . . . . ?
O5 C7 C6 C5 178.6(3) . . . . ?
O5 C7 C6 C9 0.6(5) . . . 3_667 ?
O3 S1 O1 Ca1 -19.4(9) . . . . ?
O3 S1 C1 C2 -60.8(3) . . . . ?
O6 S2 O7 Ca1 -100.0(3) . . . 4_575 ?
O6 S2 C10 C11 -53.6(4) . . . . ?
O1 S1 O3 Ca1 29.4(5) . . . 4_676 ?
O1 S1 C1 C2 179.7(3) . . . . ?
O9 C16 C15 C14 -178.0(4) . . . . ?
O9 C16 C15 C18 2.5(5) . . . 3_566 ?
N2 C16 C15 C14 1.8(5) . . . . ?
N2 C16 C15 C18 -177.7(3) . . . 3_566 ?
N1 C2 C1 S1 -167.0(3) . . . . ?
N1 C7 C6 C5 0.0(5) . . . . ?
N1 C7 C6 C9 -178.0(3) . . . 3_667 ?
O7 S2 O6 Ca1 27.3(5) . . . . ?
O7 S2 C10 C11 65.4(3) . . . . ?
O8 S2 O6 Ca1 -99.7(5) . . . . ?
O8 S2 O7 Ca1 27.8(3) . . . 4_575 ?
O8 S2 C10 C11 -174.6(3) . . . . ?
C13 C17 C18 C15 0.1(5) . . . 3_566 ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C13 C14 C15 C18 178.6(3) . . . 3_566 ?
C2 N1 C7 O5 -5.5(5) . . . . ?
C2 N1 C7 C6 173.2(3) . . . . ?
C2 N1 C3 O4 7.8(5) . . . . ?
C2 N1 C3 C4 -171.8(3) . . . . ?
C7 N1 C2 C1 94.6(4) . . . . ?
C7 N1 C3 O4 -174.2(3) . . . . ?
C7 N1 C3 C4 6.3(5) . . . . ?
C4 C8 C9 C6 -1.0(6) . . . 3_667 ?
C4 C5 C6 C7 2.9(5) . . . . ?
C4 C5 C6 C9 -179.1(3) . . . 3_667 ?
C17 C13 C12 O10 2.4(5) . . . . ?
C17 C13 C12 N2 -178.7(3) . . . . ?
C17 C13 C14 C14 -1.6(6) . . . 3_566 ?
C17 C13 C14 C15 178.9(3) . . . . ?
C3 N1 C2 C1 -87.2(4) . . . . ?
C3 N1 C7 O5 176.5(3) . . . . ?
C3 N1 C7 C6 -4.8(5) . . . . ?
C3 C4 C8 C9 -178.5(3) . . . . ?
C3 C4 C5 C5 179.5(4) . . . 3_667 ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C12 N2 C16 O9 178.1(4) . . . . ?
C12 N2 C16 C15 -1.7(5) . . . . ?
C12 N2 C11 C10 -85.2(4) . . . . ?
C12 C13 C17 C18 -179.7(3) . . . . ?
C12 C13 C14 C14 179.4(3) . . . 3_566 ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C8 C4 C3 O4 -3.9(6) . . . . ?
C8 C4 C3 N1 175.7(3) . . . . ?
C8 C4 C5 C5 0.9(6) . . . 3_667 ?
C8 C4 C5 C6 179.9(3) . . . . ?
C16 N2 C12 O10 179.6(4) . . . . ?
C16 N2 C12 C13 0.6(5) . . . . ?
C16 N2 C11 C10 89.5(4) . . . . ?
C10 S2 O6 Ca1 143.0(4) . . . . ?
C10 S2 O7 Ca1 144.9(2) . . . 4_575 ?
C1 S1 O3 Ca1 -85.5(4) . . . 4_676 ?
C1 S1 O1 Ca1 95.9(8) . . . . ?
C11 N2 C12 O10 -6.2(5) . . . . ?
C11 N2 C12 C13 174.7(3) . . . . ?
C11 N2 C16 O9 4.0(5) . . . . ?
C11 N2 C16 C15 -175.8(3) . . . . ?
C5 C4 C3 O4 177.5(3) . . . . ?
C5 C4 C3 N1 -2.9(5) . . . . ?
C5 C4 C8 C9 0.0(6) . . . . ?
C5 C5 C6 C7 -178.0(4) 3_667 . . . ?
C5 C5 C6 C9 0.0(6) 3_667 . . 3_667 ?
C14 C13 C17 C18 1.3(5) . . . . ?
C14 C13 C12 O10 -178.7(3) . . . . ?
C14 C13 C12 N2 0.3(5) . . . . ?
C14 C14 C15 C16 179.5(4) 3_566 . . . ?
C14 C14 C15 C18 -0.9(6) 3_566 . . 3_566 ?
