#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:52:59 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349813.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_4349813
loop_
_publ_author_name
'Tang, Yiwen'
'Kourtellaris, Andreas'
'Tasiopoulos, Anastasios J.'
'Teat, Simon J.'
'Dubbeldam, David'
'Rothenberg, Gadi'
'Tanase, Stefania'
_publ_section_title
;
 Selective CO2 adsorption in water-stable alkaline-earth based
 metal--organic frameworks
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              541
_journal_paper_doi               10.1039/C7QI00734E
_journal_volume                  5
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C86 H97 Ca4 N5 O31'
_chemical_formula_weight         1857.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1690(6)
_cell_length_b                   24.2978(13)
_cell_length_c                   33.4201(18)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      30.3255
_cell_measurement_theta_min      2.1880
_cell_volume                     9069.6(8)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/5'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            64501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         30.389
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0459
_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)+(0.0740P)²+8.2424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9504
_reflns_number_total             10562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00734e2.cif
_cod_data_source_block           ca_140_220k_a
_cod_database_code               4349813
_shelx_shelxl_version_number     2014/7
_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_min   0.969
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_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 0.0000 0.04476(3) 0.2500 0.02031(18) Uani 1 2 d S T P . .
Ca2 Ca 0.5000 0.11872(5) 0.7500 0.0380(2) Uani 1 2 d S T P . .
Ca3 Ca 0.20537(6) 0.49899(3) 0.71014(2) 0.02263(14) Uani 1 1 d . . . . .
O1W O -0.0016(3) 0.49715(14) 0.70217(9) 0.0474(7) Uani 1 1 d D . . . .
H1OA H -0.047(4) 0.479(2) 0.7171(14) 0.071 Uiso 1 1 d D U . . .
H1OB H -0.034(4) 0.5204(18) 0.6870(14) 0.071 Uiso 1 1 d D U . . .
C1 C 0.5015(3) 0.27382(12) 0.46464(8) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.4722(2) 0.21297(12) 0.41001(8) 0.0400(7) Uani 1 1 d . . . . .
C2 C 0.4080(3) 0.24618(15) 0.43779(10) 0.0306(7) Uani 1 1 d . . . . .
H2A H 0.3537 0.2234 0.4538 0.037 Uiso 1 1 calc R U . . .
H2B H 0.3606 0.2740 0.4236 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4121(3) 0.18898(15) 0.37888(11) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.4827(3) 0.15537(17) 0.35521(12) 0.0396(9) Uani 1 1 d . . . . .
H4A H 0.5647 0.1514 0.3609 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4332(4) 0.12772(18) 0.32332(13) 0.0415(10) Uani 1 1 d . . . . .
H5A H 0.4822 0.1053 0.3073 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3122(3) 0.13234(15) 0.31449(10) 0.0282(7) Uani 1 1 d . . . . .
O7 O 0.5152(2) 0.33727(12) 0.51932(7) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.2435(3) 0.16794(16) 0.33745(12) 0.0337(8) Uani 1 1 d . . . . .
H7A H 0.1623 0.1730 0.3311 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2923(4) 0.19626(16) 0.36972(11) 0.0355(8) Uani 1 1 d . . . . .
H8A H 0.2446 0.2201 0.3851 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2567(3) 0.09773(15) 0.28194(10) 0.0286(7) Uani 1 1 d . . . . .
O2 O 0.1458(2) 0.10243(11) 0.27575(8) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.3248(2) 0.06512(11) 0.26299(7) 0.0334(6) Uani 1 1 d . . . . .
O4 O 0.4898(3) 0.21642(14) 0.52212(9) 0.0499(8) Uani 1 1 d . . . . .
C10 C 0.5688(3) 0.23168(15) 0.49013(10) 0.0301(7) Uani 1 1 d . . . . .
H10A H 0.5898 0.1994 0.4740 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6426 0.2478 0.5008 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5390(4) 0.19049(18) 0.55462(11) 0.0377(9) Uani 1 1 d . . . . .
C12 C 0.6256(4) 0.1502(2) 0.55162(12) 0.0476(11) Uani 1 1 d . . . . .
H12A H 0.6600 0.1419 0.5267 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6617(4) 0.1219(2) 0.58601(12) 0.0445(10) Uani 1 1 d . . . . .
H13A H 0.7213 0.0947 0.5842 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6108(4) 0.13363(16) 0.62239(11) 0.0354(8) Uani 1 1 d . . . . .
C15 C 0.5270(4) 0.17579(18) 0.62517(12) 0.0439(10) Uani 1 1 d . . . . .
H15A H 0.4942 0.1850 0.6502 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4916(5) 0.20438(19) 0.59130(12) 0.0465(10) Uani 1 1 d . . . . .
H16A H 0.4355 0.2331 0.5934 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6363(4) 0.09938(18) 0.65872(12) 0.0402(9) Uani 1 1 d . . . . .
O5 O 0.5674(4) 0.10612(18) 0.68824(9) 0.0682(11) Uani 1 1 d . . . . .
O6 O 0.7181(3) 0.06436(14) 0.65765(10) 0.0520(8) Uani 1 1 d . . . . .
C18 C 0.4331(3) 0.31413(15) 0.49122(9) 0.0284(7) Uani 1 1 d . . . . .
H18A H 0.3975 0.3433 0.4749 0.034 Uiso 1 1 calc R U . . .
H18B H 0.3686 0.2949 0.5054 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4661(3) 0.36009(15) 0.55309(10) 0.0302(7) Uani 1 1 d . . . . .
C20 C 0.5462(4) 0.37597(19) 0.58270(12) 0.0398(9) Uani 1 1 d . . . . .
H20A H 0.6289 0.3714 0.5788 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5036(4) 0.39870(17) 0.61812(10) 0.0376(8) Uani 1 1 d . . . . .
H21A H 0.5580 0.4100 0.6380 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3829(3) 0.40483(15) 0.62436(10) 0.0294(7) Uani 1 1 d . . . . .
C23 C 0.3040(4) 0.38907(19) 0.59463(11) 0.0402(9) Uani 1 1 d . . . . .
H23A H 0.2212 0.3927 0.5989 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3449(4) 0.36806(19) 0.55862(11) 0.0387(9) Uani 1 1 d . . . . .
H24A H 0.2906 0.3593 0.5381 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3320(3) 0.42808(15) 0.66212(10) 0.0295(7) Uani 1 1 d . . . . .
O8 O 0.3996(2) 0.45131(10) 0.68756(7) 0.0311(5) Uani 1 1 d . . . . .
O9 O 0.2205(3) 0.42549(13) 0.66676(8) 0.0429(7) Uani 1 1 d . . . . .
O10 O 0.5247(3) 0.33914(13) 0.41334(8) 0.0431(7) Uani 1 1 d . . . . .
C26 C 0.5934(3) 0.30415(15) 0.43871(10) 0.0281(7) Uani 1 1 d . . . . .
H26A H 0.6480 0.3258 0.4554 0.034 Uiso 1 1 calc R U . . .
H26B H 0.6404 0.2780 0.4228 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5779(3) 0.36241(16) 0.38076(11) 0.0337(8) Uani 1 1 d . . . . .
C28 C 0.4991(4) 0.38856(17) 0.35460(12) 0.0430(9) Uani 1 1 d . . . . .
H28A H 0.4165 0.3888 0.3599 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5429(3) 0.41397(18) 0.32104(12) 0.0375(9) Uani 1 1 d . . . . .
H29A H 0.4900 0.4320 0.3035 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6653(3) 0.41333(15) 0.31263(10) 0.0288(7) Uani 1 1 d . . . . .
C31 C 0.7423(3) 0.38701(17) 0.33877(11) 0.0357(8) Uani 1 1 d . . . . .
H31A H 0.8247 0.3862 0.3331 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7002(4) 0.36172(18) 0.37323(11) 0.0388(9) Uani 1 1 d . . . . .
H32A H 0.7534 0.3445 0.3911 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7114(3) 0.44053(13) 0.27610(9) 0.0245(6) Uani 1 1 d . . . . .
O11 O 0.8189(2) 0.43379(10) 0.26522(7) 0.0295(5) Uani 1 1 d . . . . .
O12 O 0.6409(2) 0.47093(9) 0.25587(7) 0.0266(5) Uani 1 1 d . . . . .
O1S O 0.6195(4) 0.19109(16) 0.76580(18) 0.0900(16) Uani 1 1 d D U . . .
C1S C 0.7091(7) 0.2194(2) 0.7625(2) 0.090(2) Uani 1 1 d D U . . .
C2S C 0.8179(8) 0.1985(3) 0.7351(3) 0.110(3) Uani 1 1 d D U . . .
H2S1 H 0.7957 0.1643 0.7221 0.165 Uiso 1 1 calc R U . . .
H2S2 H 0.8880 0.1924 0.7517 0.165 Uiso 1 1 calc R U . . .
H2S3 H 0.8360 0.2260 0.7150 0.165 Uiso 1 1 calc R U . . .
N1S N 0.7259(7) 0.2637(3) 0.7788(2) 0.114(2) Uani 1 1 d D U . . .
C3S C 0.8388(9) 0.2943(3) 0.7795(3) 0.129(4) Uani 1 1 d D U . . .
H3S1 H 0.9035 0.2698 0.7870 0.194 Uiso 1 1 calc R U . . .
H3S2 H 0.8331 0.3240 0.7988 0.194 Uiso 1 1 calc R U . . .
H3S3 H 0.8545 0.3095 0.7532 0.194 Uiso 1 1 calc R U . . .
C4S C 0.6199(11) 0.2849(4) 0.8032(3) 0.135(4) Uani 1 1 d D U . . .
H4S1 H 0.5582 0.2569 0.8043 0.203 Uiso 1 1 calc R U . . .
H4S2 H 0.5881 0.3179 0.7907 0.203 Uiso 1 1 calc R U . . .
H4S3 H 0.6463 0.2935 0.8301 0.203 Uiso 1 1 calc R U . . .
O2S O 0.5590(6) 0.0870(4) 0.4640(2) 0.130(2) Uani 1 1 d D U . . .
C5S C 0.4518(8) 0.0694(4) 0.4588(2) 0.096(2) Uani 1 1 d D U . . .
C6S C 0.3520(9) 0.0925(5) 0.4835(4) 0.153(5) Uani 1 1 d D U . . .
H6S1 H 0.3804 0.0993 0.5105 0.230 Uiso 1 1 calc R U . . .
H6S2 H 0.2864 0.0664 0.4843 0.230 Uiso 1 1 calc R U . . .
H6S3 H 0.3246 0.1267 0.4718 0.230 Uiso 1 1 calc R U . . .
N2S N 0.4274(5) 0.0333(2) 0.43169(17) 0.0786(14) Uani 1 1 d D U . . .
C7S C 0.3069(10) 0.0202(5) 0.4167(4) 0.175(5) Uani 1 1 d D U . . .
H7S1 H 0.2811 -0.0147 0.4277 0.263 Uiso 1 1 calc R U . . .
H7S2 H 0.3087 0.0179 0.3878 0.263 Uiso 1 1 calc R U . . .
H7S3 H 0.2516 0.0489 0.4249 0.263 Uiso 1 1 calc R U . . .
C8S C 0.5249(9) 0.0138(4) 0.4059(3) 0.139(4) Uani 1 1 d D U . . .
H8S1 H 0.5685 0.0451 0.3953 0.208 Uiso 1 1 calc R U . . .
H8S2 H 0.4918 -0.0074 0.3839 0.208 Uiso 1 1 calc R U . . .
H8S3 H 0.5788 -0.0092 0.4213 0.208 Uiso 1 1 calc R U . . .
O3S O 0.6139(8) 0.5061(15) 0.4931(8) 0.105(6) Uani 0.5 1 d D U P A -1
C9S C 0.5058(12) 0.4949(6) 0.4864(3) 0.079(3) Uani 0.5 1 d D U P A -1
C10S C 0.456(2) 0.4765(10) 0.4455(5) 0.081(5) Uani 0.5 1 d D U P A -1
H10C H 0.5156 0.4838 0.4249 0.122 Uiso 0.5 1 calc R U P A -1
H10D H 0.3837 0.4968 0.4396 0.122 Uiso 0.5 1 calc R U P A -1
H10E H 0.4391 0.4374 0.4462 0.122 Uiso 0.5 1 calc R U P A -1
N3S N 0.4226(10) 0.5075(6) 0.5121(3) 0.078(3) Uani 0.5 1 d D U P A -1
C11S C 0.2948(11) 0.4995(17) 0.5069(10) 0.107(7) Uani 0.5 1 d D U P A -1
H11A H 0.2810 0.4734 0.4854 0.160 Uiso 0.5 1 calc R U P A -1
H11B H 0.2574 0.5344 0.5002 0.160 Uiso 0.5 1 calc R U P A -1
H11C H 0.2605 0.4854 0.5315 0.160 Uiso 0.5 1 calc R U P A -1
C12S C 0.481(3) 0.5333(14) 0.5480(7) 0.129(10) Uani 0.5 1 d D U P A -1
H12B H 0.5453 0.5099 0.5573 0.194 Uiso 0.5 1 calc R U P A -1
H12C H 0.4218 0.5375 0.5692 0.194 Uiso 0.5 1 calc R U P A -1
H12D H 0.5123 0.5691 0.5408 0.194 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0076 0.0040
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0132 0.0074
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Ca Ca 0.2552 0.3638
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
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
O2 Ca1 O2 105.48(14) . 3
O2 Ca1 O8 88.93(9) . 8_456
O2 Ca1 O8 88.28(9) 3 8_456
O2 Ca1 O8 88.28(9) . 6_554
O2 Ca1 O8 88.93(9) 3 6_554
O8 Ca1 O8 175.39(13) 8_456 6_554
O2 Ca1 O12 161.19(9) . 7_545
O2 Ca1 O12 87.74(9) 3 7_545
O8 Ca1 O12 77.96(8) 8_456 7_545
O8 Ca1 O12 105.60(8) 6_554 7_545
O2 Ca1 O12 87.74(9) . 5_445
O2 Ca1 O12 161.19(9) 3 5_445
O8 Ca1 O12 105.60(8) 8_456 5_445
O8 Ca1 O12 77.96(8) 6_554 5_445
O12 Ca1 O12 82.96(11) 7_545 5_445
O2 Ca1 Ca3 131.68(7) . 8_456
O2 Ca1 Ca3 71.49(7) 3 8_456
O8 Ca1 Ca3 43.54(6) 8_456 8_456
O8 Ca1 Ca3 138.41(6) 6_554 8_456
O12 Ca1 Ca3 39.73(5) 7_545 8_456
O12 Ca1 Ca3 109.83(6) 5_445 8_456
O2 Ca1 Ca3 71.48(7) . 6_554
O2 Ca1 Ca3 131.68(7) 3 6_554
O8 Ca1 Ca3 138.41(6) 8_456 6_554
O8 Ca1 Ca3 43.54(6) 6_554 6_554
O12 Ca1 Ca3 109.83(6) 7_545 6_554
O12 Ca1 Ca3 39.73(5) 5_445 6_554
Ca3 Ca1 Ca3 146.66(3) 8_456 6_554
O5 Ca2 O5 164.1(2) 3_656 .
O5 Ca2 O1S 97.11(19) 3_656 3_656
O5 Ca2 O1S 95.17(18) . 3_656
O5 Ca2 O1S 95.17(18) 3_656 .
O5 Ca2 O1S 97.11(19) . .
O1S Ca2 O1S 78.4(2) 3_656 .
O5 Ca2 O11 80.83(12) 3_656 8_456
O5 Ca2 O11 90.88(13) . 8_456
O1S Ca2 O11 82.49(12) 3_656 8_456
O1S Ca2 O11 159.89(13) . 8_456
O5 Ca2 O11 90.88(13) 3_656 6_655
O5 Ca2 O11 80.83(12) . 6_655
O1S Ca2 O11 159.89(13) 3_656 6_655
O1S Ca2 O11 82.49(12) . 6_655
O11 Ca2 O11 117.10(12) 8_456 6_655
O5 Ca2 Ca3 52.08(11) 3_656 7_546
O5 Ca2 Ca3 114.24(12) . 7_546
O1S Ca2 Ca3 107.97(12) 3_656 7_546
O1S Ca2 Ca3 146.76(15) . 7_546
O11 Ca2 Ca3 37.14(5) 8_456 7_546
O11 Ca2 Ca3 91.50(7) 6_655 7_546
O5 Ca2 Ca3 114.25(12) 3_656 5_545
O5 Ca2 Ca3 52.08(11) . 5_545
O1S Ca2 Ca3 146.75(15) 3_656 5_545
O1S Ca2 Ca3 107.97(11) . 5_545
O11 Ca2 Ca3 91.50(7) 8_456 5_545
O11 Ca2 Ca3 37.14(5) 6_655 5_545
Ca3 Ca2 Ca3 84.72(3) 7_546 5_545
O9 Ca3 O1W 89.20(11) . .
O9 Ca3 O6 92.83(12) . 5_455
O1W Ca3 O6 89.31(11) . 5_455
O9 Ca3 O3 88.28(11) . 6
O1W Ca3 O3 86.09(10) . 6
O6 Ca3 O3 175.26(11) 5_455 6
O9 Ca3 O12 125.50(10) . 2_665
O1W Ca3 O12 141.75(10) . 2_665
O6 Ca3 O12 102.89(10) 5_455 2_665
O3 Ca3 O12 80.13(9) 6 2_665
O9 Ca3 O11 170.46(10) . 2_665
O1W Ca3 O11 89.38(10) . 2_665
O6 Ca3 O11 96.59(11) 5_455 2_665
O3 Ca3 O11 82.21(8) 6 2_665
O12 Ca3 O11 53.61(8) 2_665 2_665
O9 Ca3 O8 53.49(9) . .
O1W Ca3 O8 142.68(10) . .
O6 Ca3 O8 91.94(11) 5_455 .
O3 Ca3 O8 92.42(9) 6 .
O12 Ca3 O8 73.87(8) 2_665 .
O11 Ca3 O8 127.41(8) 2_665 .
O9 Ca3 C25 27.03(11) . .
O1W Ca3 C25 115.62(11) . .
O6 Ca3 C25 87.53(12) 5_455 .
O3 Ca3 C25 95.50(10) 6 .
O12 Ca3 C25 101.18(10) 2_665 .
O11 Ca3 C25 154.77(10) 2_665 .
O8 Ca3 C25 27.36(9) . .
O9 Ca3 C33 150.98(11) . 2_665
O1W Ca3 C33 115.39(11) . 2_665
O6 Ca3 C33 102.14(11) 5_455 2_665
O3 Ca3 C33 78.85(10) 6 2_665
O12 Ca3 C33 26.90(9) 2_665 2_665
O11 Ca3 C33 26.77(9) 2_665 2_665
O8 Ca3 C33 100.77(9) . 2_665
C25 Ca3 C33 128.07(11) . 2_665
O9 Ca3 C17 106.30(12) . 5_455
O1W Ca3 C17 72.72(11) . 5_455
O6 Ca3 C17 21.90(13) 5_455 5_455
O3 Ca3 C17 153.75(11) 6 5_455
O12 Ca3 C17 106.96(10) 2_665 5_455
O11 Ca3 C17 82.25(10) 2_665 5_455
O8 Ca3 C17 113.81(10) . 5_455
C25 Ca3 C17 107.42(12) . 5_455
C33 Ca3 C17 96.11(10) 2_665 5_455
O9 Ca3 O5 122.42(11) . 5_455
O1W Ca3 O5 59.83(12) . 5_455
O6 Ca3 O5 45.20(11) 5_455 5_455
O3 Ca3 O5 130.71(9) 6 5_455
O12 Ca3 O5 104.35(10) 2_665 5_455
O11 Ca3 O5 64.46(9) 2_665 5_455
O8 Ca3 O5 136.48(9) . 5_455
C25 Ca3 O5 129.95(10) . 5_455
C33 Ca3 O5 84.88(10) 2_665 5_455
C17 Ca3 O5 23.51(10) 5_455 5_455
O9 Ca3 Ca1 86.48(8) . 6
O1W Ca3 Ca1 156.57(8) . 6
O6 Ca3 Ca1 113.87(9) 5_455 6
O3 Ca3 Ca1 70.79(7) 6 6
O12 Ca3 Ca1 39.39(5) 2_665 6
O11 Ca3 Ca1 91.09(6) 2_665 6
O8 Ca3 Ca1 39.42(5) . 6
C25 Ca3 Ca1 64.72(8) . 6
C33 Ca3 Ca1 64.78(7) 2_665 6
C17 Ca3 Ca1 130.52(8) 5_455 6
O5 Ca3 Ca1 139.83(9) 5_455 6
Ca3 O1W H1OA 123(4) . .
Ca3 O1W H1OB 119(4) . .
H1OA O1W H1OB 117(4) . .
C18 C1 C10 110.6(3) . .
C18 C1 C26 110.8(3) . .
C10 C1 C26 107.9(3) . .
C18 C1 C2 106.3(3) . .
C10 C1 C2 111.6(3) . .
C26 C1 C2 109.6(3) . .
C3 O1 C2 119.3(3) . .
O1 C2 C1 106.6(3) . .
O1 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
O1 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
O1 C3 C4 114.0(3) . .
O1 C3 C8 126.0(3) . .
C4 C3 C8 120.0(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 121.1(3) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C7 C6 C5 118.1(3) . .
C7 C6 C9 121.2(3) . .
C5 C6 C9 120.6(3) . .
C19 O7 C18 116.3(3) . .
C6 C7 C8 121.4(3) . .
C6 C7 H7A 119.3 . .
C8 C7 H7A 119.3 . .
C3 C8 C7 119.2(3) . .
C3 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
O2 C9 O3 124.3(3) . .
O2 C9 C6 118.2(3) . .
O3 C9 C6 117.5(3) . .
C9 O2 Ca1 134.2(2) . .
C9 O3 Ca3 134.0(2) . 6_554
C11 O4 C10 117.6(3) . .
O4 C10 C1 106.6(3) . .
O4 C10 H10A 110.4 . .
C1 C10 H10A 110.4 . .
O4 C10 H10B 110.4 . .
C1 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
O4 C11 C16 116.0(4) . .
O4 C11 C12 123.3(4) . .
C16 C11 C12 120.5(4) . .
C11 C12 C13 119.4(4) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C14 C13 C12 120.4(4) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C15 119.4(3) . .
C13 C14 C17 121.6(4) . .
C15 C14 C17 118.9(4) . .
C16 C15 C14 120.5(4) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C11 C16 C15 119.6(4) . .
C11 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
O6 C17 O5 123.8(4) . .
O6 C17 C14 119.6(4) . .
O5 C17 C14 116.4(4) . .
O6 C17 Ca3 45.07(19) . 5_545
O5 C17 Ca3 79.6(2) . 5_545
C14 C17 Ca3 159.8(3) . 5_545
C17 O5 Ca2 162.2(4) . .
C17 O5 Ca3 76.9(3) . 5_545
Ca2 O5 Ca3 93.71(11) . 5_545
C17 O6 Ca3 113.0(3) . 5_545
O7 C18 C1 108.3(3) . .
O7 C18 H18A 110.0 . .
C1 C18 H18A 110.0 . .
O7 C18 H18B 110.0 . .
C1 C18 H18B 110.0 . .
H18A C18 H18B 108.4 . .
O7 C19 C24 124.0(3) . .
O7 C19 C20 116.2(3) . .
C24 C19 C20 119.8(3) . .
C19 C20 C21 119.8(4) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C22 C21 C20 120.6(3) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 119.1(3) . .
C21 C22 C25 122.9(3) . .
C23 C22 C25 118.0(3) . .
C22 C23 C24 121.1(4) . .
C22 C23 H23A 119.5 . .
C24 C23 H23A 119.5 . .
C19 C24 C23 119.5(3) . .
C19 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
O9 C25 O8 121.9(3) . .
O9 C25 C22 117.5(3) . .
O8 C25 C22 120.5(3) . .
O9 C25 Ca3 56.57(18) . .
O8 C25 Ca3 68.65(18) . .
C22 C25 Ca3 157.8(3) . .
C25 O8 Ca1 152.7(2) . 6
C25 O8 Ca3 84.0(2) . .
Ca1 O8 Ca3 97.04(8) 6 .
C25 O9 Ca3 96.4(2) . .
C27 O10 C26 119.2(3) . .
O10 C26 C1 105.3(3) . .
O10 C26 H26A 110.7 . .
C1 C26 H26A 110.7 . .
O10 C26 H26B 110.7 . .
C1 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
O10 C27 C32 124.6(3) . .
O10 C27 C28 114.5(3) . .
C32 C27 C28 120.9(3) . .
C29 C28 C27 119.5(4) . .
C29 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
C28 C29 C30 120.6(3) . .
C28 C29 H29A 119.7 . .
C30 C29 H29A 119.7 . .
C31 C30 C29 119.1(3) . .
C31 C30 C33 120.7(3) . .
C29 C30 C33 120.1(3) . .
C30 C31 C32 121.3(3) . .
C30 C31 H31A 119.4 . .
C32 C31 H31A 119.4 . .
C31 C32 C27 118.5(3) . .
C31 C32 H32A 120.7 . .
C27 C32 H32A 120.7 . .
O11 C33 O12 120.6(3) . .
O11 C33 C30 120.6(3) . .
O12 C33 C30 118.8(3) . .
O11 C33 Ca3 61.83(16) . 2_664
O12 C33 Ca3 58.96(16) . 2_664
C30 C33 Ca3 174.9(2) . 2_664
C33 O11 Ca2 155.9(2) . 6_654
C33 O11 Ca3 91.41(18) . 2_664
Ca2 O11 Ca3 106.26(9) 6_654 2_664
C33 O12 Ca1 152.2(2) . 5
C33 O12 Ca3 94.14(19) . 2_664
Ca1 O12 Ca3 100.89(8) 5 2_664
C1S O1S Ca2 154.0(6) . .
N1S C1S O1S 125.7(9) . .
N1S C1S C2S 114.7(7) . .
O1S C1S C2S 119.6(6) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S N1S C3S 126.1(9) . .
C1S N1S C4S 114.7(8) . .
C3S N1S C4S 119.1(7) . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1S C4S H4S1 109.5 . .
N1S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
N1S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O2S C5S N2S 121.2(8) . .
O2S C5S C6S 119.8(8) . .
N2S C5S C6S 119.0(8) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C5S N2S C8S 118.4(7) . .
C5S N2S C7S 125.4(7) . .
C8S N2S C7S 114.2(7) . .
N2S C7S H7S1 109.5 . .
N2S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
N2S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
N2S C8S H8S1 109.5 . .
N2S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
N2S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
O3S C9S N3S 121.0(17) . .
O3S C9S C10S 124.5(18) . .
N3S C9S C10S 113.5(13) . .
C9S C10S H10C 109.5 . .
C9S C10S H10D 109.5 . .
H10C C10S H10D 109.5 . .
C9S C10S H10E 109.5 . .
H10C C10S H10E 109.5 . .
H10D C10S H10E 109.5 . .
C9S N3S C11S 126.1(16) . .
C9S N3S C12S 108.5(14) . .
C11S N3S C12S 125.3(19) . .
N3S C11S H11A 109.5 . .
N3S C11S H11B 109.5 . .
H11A C11S H11B 109.5 . .
N3S C11S H11C 109.5 . .
H11A C11S H11C 109.5 . .
H11B C11S H11C 109.5 . .
N3S C12S H12B 109.5 . .
N3S C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N3S C12S H12D 109.5 . .
H12B C12S H12D 109.5 . .
H12C C12S H12D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.314(2) .
Ca1 O2 2.314(2) 3
Ca1 O8 2.371(2) 8_456
Ca1 O8 2.371(2) 6_554
Ca1 O12 2.395(2) 7_545
Ca1 O12 2.395(2) 5_445
Ca1 Ca3 3.7059(7) 8_456
Ca1 Ca3 3.7059(7) 6_554
Ca2 O5 2.218(3) 3_656
Ca2 O5 2.218(3) .
Ca2 O1S 2.270(4) 3_656
Ca2 O1S 2.270(4) .
Ca2 O11 2.445(2) 8_456
Ca2 O11 2.445(2) 6_655
Ca2 Ca3 3.9368(11) 7_546
Ca2 Ca3 3.9368(11) 5_545
Ca3 O9 2.307(3) .
Ca3 O1W 2.327(3) .
Ca3 O6 2.371(3) 5_455
Ca3 O3 2.379(2) 6
Ca3 O12 2.412(2) 2_665
Ca3 O11 2.476(2) 2_665
Ca3 O8 2.572(3) .
Ca3 C25 2.747(3) .
Ca3 C33 2.808(3) 2_665
Ca3 C17 3.082(4) 5_455
Ca3 O5 3.112(4) 5_455
Ca3 Ca1 3.7059(7) 6
O1W H1OA 0.845(14) .
O1W H1OB 0.840(14) .
C1 C18 1.527(5) .
C1 C10 1.529(5) .
C1 C26 1.532(5) .
C1 C2 1.533(5) .
O1 C3 1.368(4) .
O1 C2 1.424(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.384(5) .
C3 C8 1.384(5) .
C4 C5 1.376(5) .
C4 H4A 0.9400 .
C5 C6 1.388(5) .
C5 H5A 0.9400 .
C6 C7 1.388(5) .
C6 C9 1.509(4) .
O7 C19 1.372(4) .
O7 C18 1.428(4) .
C7 C8 1.391(5) .
C7 H7A 0.9400 .
C8 H8A 0.9400 .
C9 O2 1.260(4) .
C9 O3 1.268(4) .
O3 Ca3 2.379(2) 6_554
O4 C11 1.370(4) .
O4 C10 1.435(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 C16 1.377(6) .
C11 C12 1.379(6) .
C12 C13 1.399(5) .
C12 H12A 0.9400 .
C13 C14 1.372(6) .
C13 H13A 0.9400 .
C14 C15 1.390(6) .
C14 C17 1.499(5) .
C15 C16 1.386(6) .
C15 H15A 0.9400 .
C16 H16A 0.9400 .
C17 O6 1.249(6) .
C17 O5 1.262(6) .
C17 Ca3 3.082(4) 5_545
O5 Ca3 3.112(4) 5_545
O6 Ca3 2.371(3) 5_545
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 C24 1.380(5) .
C19 C20 1.389(5) .
C20 C21 1.390(5) .
C20 H20A 0.9400 .
C21 C22 1.373(6) .
C21 H21A 0.9400 .
C22 C23 1.382(5) .
C22 C25 1.495(4) .
C23 C24 1.385(5) .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
C25 O9 1.256(5) .
C25 O8 1.269(4) .
O8 Ca1 2.371(2) 6
O10 C27 1.363(4) .
O10 C26 1.425(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 C32 1.389(6) .
C27 C28 1.394(5) .
C28 C29 1.371(5) .
C28 H28A 0.9400 .
C29 C30 1.395(5) .
C29 H29A 0.9400 .
C30 C31 1.382(5) .
C30 C33 1.481(4) .
C31 C32 1.387(5) .
C31 H31A 0.9400 .
C32 H32A 0.9400 .
C33 O11 1.265(4) .
C33 O12 1.273(4) .
C33 Ca3 2.808(3) 2_664
O11 Ca2 2.445(2) 6_654
O11 Ca3 2.476(2) 2_664
O12 Ca1 2.395(2) 5
O12 Ca3 2.412(2) 2_664
O1S C1S 1.220(8) .
C1S N1S 1.219(9) .
C1S C2S 1.605(11) .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C2S H2S3 0.9700 .
N1S C3S 1.464(10) .
N1S C4S 1.528(12) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C3S H3S3 0.9700 .
C4S H4S1 0.9700 .
C4S H4S2 0.9700 .
C4S H4S3 0.9700 .
O2S C5S 1.283(10) .
C5S N2S 1.291(9) .
C5S C6S 1.496(11) .
C6S H6S1 0.9700 .
C6S H6S2 0.9700 .
C6S H6S3 0.9700 .
N2S C8S 1.467(9) .
N2S C7S 1.470(11) .
C7S H7S1 0.9700 .
C7S H7S2 0.9700 .
C7S H7S3 0.9700 .
C8S H8S1 0.9700 .
C8S H8S2 0.9700 .
C8S H8S3 0.9700 .
O3S C9S 1.258(15) .
C9S N3S 1.304(13) .
C9S C10S 1.538(18) .
C10S H10C 0.9700 .
C10S H10D 0.9700 .
C10S H10E 0.9700 .
N3S C11S 1.451(15) .
N3S C12S 1.50(2) .
C11S H11A 0.9700 .
C11S H11B 0.9700 .
C11S H11C 0.9700 .
C12S H12B 0.9700 .
C12S H12C 0.9700 .
C12S H12D 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1OA O3 0.845(14) 1.90(2) 2.721(4) 164(5) 8_456
O1W H1OB O5 0.840(14) 2.37(5) 2.797(5) 112(4) 5_455
C28 H28A O6 0.94 2.56 3.365(5) 144.0 8_456
C6S H6S2 O3S 0.97 2.44 3.40(2) 173.5 5_445
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_4
C3 O1 C2 C1 -171.5(3) . .
C18 C1 C2 O1 173.9(3) . .
C10 C1 C2 O1 -65.5(4) . .
C26 C1 C2 O1 54.0(4) . .
C2 O1 C3 C4 -176.7(3) . .
C2 O1 C3 C8 4.1(6) . .
O1 C3 C4 C5 178.6(4) . .
C8 C3 C4 C5 -2.1(7) . .
C3 C4 C5 C6 -0.7(7) . .
C4 C5 C6 C7 3.3(7) . .
C4 C5 C6 C9 -174.2(4) . .
C5 C6 C7 C8 -3.2(6) . .
C9 C6 C7 C8 174.3(4) . .
O1 C3 C8 C7 -178.6(4) . .
C4 C3 C8 C7 2.3(6) . .
C6 C7 C8 C3 0.4(6) . .
C7 C6 C9 O2 0.8(5) . .
C5 C6 C9 O2 178.2(4) . .
C7 C6 C9 O3 -178.1(3) . .
C5 C6 C9 O3 -0.7(6) . .
O3 C9 O2 Ca1 25.3(6) . .
C6 C9 O2 Ca1 -153.6(3) . .
O2 C9 O3 Ca3 0.9(6) . 6_554
C6 C9 O3 Ca3 179.7(2) . 6_554
C11 O4 C10 C1 -163.4(3) . .
C18 C1 C10 O4 41.1(4) . .
C26 C1 C10 O4 162.5(3) . .
C2 C1 C10 O4 -76.9(4) . .
C10 O4 C11 C16 142.6(4) . .
C10 O4 C11 C12 -41.3(6) . .
O4 C11 C12 C13 -173.4(4) . .
C16 C11 C12 C13 2.5(7) . .
C11 C12 C13 C14 0.6(7) . .
C12 C13 C14 C15 -3.1(7) . .
C12 C13 C14 C17 172.3(4) . .
C13 C14 C15 C16 2.5(7) . .
C17 C14 C15 C16 -173.0(4) . .
O4 C11 C16 C15 173.0(4) . .
C12 C11 C16 C15 -3.2(7) . .
C14 C15 C16 C11 0.6(7) . .
C13 C14 C17 O6 10.4(6) . .
C15 C14 C17 O6 -174.2(4) . .
C13 C14 C17 O5 -165.8(4) . .
C15 C14 C17 O5 9.7(6) . .
C13 C14 C17 Ca3 -25.8(10) . 5_545
C15 C14 C17 Ca3 149.7(7) . 5_545
O6 C17 O5 Ca2 50.4(14) . .
C14 C17 O5 Ca2 -133.7(10) . .
Ca3 C17 O5 Ca2 59.4(11) 5_545 .
O6 C17 O5 Ca3 -9.0(4) . 5_545
C14 C17 O5 Ca3 167.0(4) . 5_545
O5 C17 O6 Ca3 12.6(6) . 5_545
C14 C17 O6 Ca3 -163.3(3) . 5_545
C19 O7 C18 C1 -159.8(3) . .
C10 C1 C18 O7 53.5(4) . .
C26 C1 C18 O7 -66.1(3) . .
C2 C1 C18 O7 174.8(3) . .
C18 O7 C19 C24 -8.7(6) . .
C18 O7 C19 C20 171.8(4) . .
O7 C19 C20 C21 -179.1(4) . .
C24 C19 C20 C21 1.4(7) . .
C19 C20 C21 C22 1.0(7) . .
C20 C21 C22 C23 -1.2(6) . .
C20 C21 C22 C25 178.9(4) . .
C21 C22 C23 C24 -1.0(7) . .
C25 C22 C23 C24 178.9(4) . .
O7 C19 C24 C23 176.9(4) . .
C20 C19 C24 C23 -3.5(7) . .
C22 C23 C24 C19 3.4(7) . .
C21 C22 C25 O9 -171.2(4) . .
C23 C22 C25 O9 8.9(5) . .
C21 C22 C25 O8 11.3(6) . .
C23 C22 C25 O8 -168.5(4) . .
C21 C22 C25 Ca3 120.3(6) . .
C23 C22 C25 Ca3 -59.6(8) . .
O9 C25 O8 Ca1 73.9(7) . 6
C22 C25 O8 Ca1 -108.8(5) . 6
Ca3 C25 O8 Ca1 93.7(5) . 6
O9 C25 O8 Ca3 -19.8(4) . .
C22 C25 O8 Ca3 157.5(3) . .
O8 C25 O9 Ca3 22.2(4) . .
C22 C25 O9 Ca3 -155.1(3) . .
C27 O10 C26 C1 -165.4(3) . .
C18 C1 C26 O10 -63.7(3) . .
C10 C1 C26 O10 175.1(3) . .
C2 C1 C26 O10 53.3(4) . .
C26 O10 C27 C32 -10.5(6) . .
C26 O10 C27 C28 170.3(4) . .
O10 C27 C28 C29 179.2(4) . .
C32 C27 C28 C29 -0.1(7) . .
C27 C28 C29 C30 0.7(7) . .
C28 C29 C30 C31 -0.4(7) . .
C28 C29 C30 C33 179.5(4) . .
C29 C30 C31 C32 -0.6(6) . .
C33 C30 C31 C32 179.5(4) . .
C30 C31 C32 C27 1.2(7) . .
O10 C27 C32 C31 179.9(4) . .
C28 C27 C32 C31 -0.9(7) . .
C31 C30 C33 O11 9.8(5) . .
C29 C30 C33 O11 -170.1(4) . .
C31 C30 C33 O12 -170.0(3) . .
C29 C30 C33 O12 10.1(5) . .
O12 C33 O11 Ca2 -132.8(4) . 6_654
C30 C33 O11 Ca2 47.4(7) . 6_654
Ca3 C33 O11 Ca2 -137.7(6) 2_664 6_654
O12 C33 O11 Ca3 4.9(3) . 2_664
C30 C33 O11 Ca3 -174.9(3) . 2_664
O11 C33 O12 Ca1 -127.9(4) . 5
C30 C33 O12 Ca1 51.9(6) . 5
Ca3 C33 O12 Ca1 -122.9(5) 2_664 5
O11 C33 O12 Ca3 -5.1(3) . 2_664
C30 C33 O12 Ca3 174.8(3) . 2_664
Ca2 O1S C1S N1S 172.1(7) . .
Ca2 O1S C1S C2S -8.7(15) . .
O1S C1S N1S C3S 170.9(7) . .
C2S C1S N1S C3S -8.3(11) . .
O1S C1S N1S C4S -3.6(12) . .
C2S C1S N1S C4S 177.2(7) . .
O2S C5S N2S C8S -1.8(13) . .
C6S C5S N2S C8S 176.0(9) . .
O2S C5S N2S C7S -164.5(10) . .
C6S C5S N2S C7S 13.3(14) . .
O3S C9S N3S C11S 176(3) . .
C10S C9S N3S C11S 8(3) . .
O3S C9S N3S C12S -2(3) . .
C10S C9S N3S C12S -171(2) . .
