#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:54:25 +0300 (Fri, 06 May 2016) $
#$Revision: 182649 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224585.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_7224585
loop_
_publ_author_name
'Wang, Xi'
'Hu, Min'
'Tian, Jia-Yue'
'Liu, Chun-Sen'
_publ_section_title
;
 Structural diversification and single-crystal-to-single-crystal
 transformation of alkaline earth metal-based MOFs regulated by solvent
 effect
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2864
_journal_paper_doi               10.1039/C6CE00552G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C78 H85 Ca3 N3 O23'
_chemical_formula_weight         1552.73
_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
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.359(3)
_cell_angle_beta                 103.862(4)
_cell_angle_gamma                91.934(3)
_cell_formula_units_Z            2
_cell_length_a                   16.1122(8)
_cell_length_b                   19.1301(6)
_cell_length_c                   19.9491(6)
_cell_measurement_reflns_used    10194
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.8110
_cell_measurement_theta_min      3.4880
_cell_volume                     5423.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51265
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         22122
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1722P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.3045
_reflns_number_gt                11906
_reflns_number_total             22122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00552g2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224582--7224585.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224585
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
Ca1 Ca 0.20997(5) 0.60033(4) 0.39147(4) 0.0544(2) Uani 1 1 d . . .
Ca2 Ca 0.37747(5) 0.74498(4) 0.40971(4) 0.0494(2) Uani 1 1 d . . .
Ca3 Ca 0.59378(6) 0.68468(5) 0.34271(5) 0.0673(3) Uani 1 1 d D . .
O1 O 0.32289(18) 0.98642(17) 0.81066(13) 0.0709(8) Uani 1 1 d . . .
O2 O 0.40207(18) 0.98117(17) 1.13173(17) 0.0673(8) Uani 1 1 d . . .
O3 O 0.39671(19) 1.27132(14) 1.14589(16) 0.0677(7) Uani 1 1 d . . .
O4 O 0.1661(2) 0.69625(19) 0.49583(18) 0.0907(10) Uani 1 1 d . . .
O5 O 0.29496(18) 0.72559(15) 0.48648(14) 0.0614(7) Uani 1 1 d . . .
O6 O 0.5312(3) 0.7654(3) 1.2939(2) 0.1171(14) Uani 1 1 d . . .
O7 O 0.4175(4) 0.7997(3) 1.3366(3) 0.1319(18) Uani 1 1 d . . .
O8 O 0.34976(18) 1.59989(14) 1.37150(15) 0.0632(7) Uani 1 1 d . . .
O9 O 0.45464(19) 1.63512(15) 1.33403(15) 0.0648(7) Uani 1 1 d . . .
O10 O 0.79568(15) 0.87832(18) 0.81849(13) 0.0624(7) Uani 1 1 d . . .
O11 O 1.01411(17) 0.8289(2) 1.10509(19) 0.0759(9) Uani 1 1 d . . .
O12 O 0.93319(18) 1.15114(16) 1.15425(18) 0.0747(8) Uani 1 1 d . . .
O13 O 0.4997(2) 0.77676(19) 0.50946(17) 0.0840(9) Uani 1 1 d . A .
O14 O 0.6164(2) 0.7603(2) 0.46798(18) 0.0929(10) Uani 1 1 d . . .
O15 O 1.1161(3) 0.6432(3) 1.3095(3) 0.1184(14) Uani 1 1 d . . .
O16 O 1.2423(3) 0.6977(2) 1.3215(2) 0.1120(14) Uani 1 1 d . . .
O17 O 1.1696(2) 1.47382(19) 1.2993(2) 0.0956(11) Uani 1 1 d . . .
O18 O 1.0788(3) 1.5064(2) 1.3657(2) 0.1080(12) Uani 1 1 d . . .
O19 O 0.2749(3) 0.5624(3) 0.4897(3) 0.1217(14) Uani 1 1 d DU . .
O21 O 0.6528(4) 0.5969(3) 0.3870(4) 0.162(2) Uani 1 1 d DU . .
O22 O 0.6013(4) 0.6048(3) 0.2219(3) 0.172(2) Uani 1 1 d D . .
H22A H 0.5950 0.6134 0.1821 0.206 Uiso 1 1 d RD A .
H22B H 0.6358 0.5696 0.2099 0.206 Uiso 1 1 d RD . .
O23 O 0.7298(3) 0.7435(4) 0.3556(3) 0.166(2) Uani 1 1 d D . .
H23A H 0.7425 0.7855 0.3528 0.200 Uiso 1 1 d RD A .
H23B H 0.7771 0.7247 0.3571 0.200 Uiso 1 1 d RD . .
N1 N 0.3008(7) 0.6146(4) 0.6203(5) 0.239(4) Uani 1 1 d DU . .
N3 N 0.7422(8) 0.6206(4) 0.5037(6) 0.253(4) Uani 1 1 d DU . .
C1 C 0.3283(2) 1.0479(2) 0.93914(18) 0.0497(8) Uani 1 1 d . . .
C2 C 0.3578(2) 1.0024(2) 0.9772(2) 0.0519(9) Uani 1 1 d . . .
C3 C 0.4210(2) 1.0368(2) 1.0482(2) 0.0502(8) Uani 1 1 d . . .
C4 C 0.4478(2) 1.1156(2) 1.08301(18) 0.0499(8) Uani 1 1 d . . .
C5 C 0.4144(2) 1.1613(2) 1.04475(19) 0.0486(8) Uani 1 1 d . . .
C6 C 0.3571(2) 1.1276(2) 0.97181(18) 0.0476(8) Uani 1 1 d . . .
C7 C 0.3249(3) 0.9185(2) 0.9439(3) 0.0779(13) Uani 1 1 d . . .
H7A H 0.2728 0.9112 0.9570 0.117 Uiso 1 1 calc R . .
H7B H 0.3676 0.8926 0.9635 0.117 Uiso 1 1 calc R . .
H7C H 0.3131 0.8978 0.8896 0.117 Uiso 1 1 calc R . .
C8 C 0.5117(3) 1.1547(3) 1.1607(2) 0.0695(11) Uani 1 1 d . . .
H8A H 0.5297 1.1168 1.1792 0.104 Uiso 1 1 calc R . .
H8B H 0.4849 1.1909 1.1950 0.104 Uiso 1 1 calc R . .
H8C H 0.5611 1.1812 1.1572 0.104 Uiso 1 1 calc R . .
C9 C 0.3267(3) 1.1751(3) 0.9284(2) 0.0712(12) Uani 1 1 d . . .
H9A H 0.2841 1.2042 0.9483 0.107 Uiso 1 1 calc R . .
H9B H 0.3018 1.1417 0.8757 0.107 Uiso 1 1 calc R . .
H9C H 0.3748 1.2096 0.9335 0.107 Uiso 1 1 calc R . .
C10 C 0.2681(3) 1.0091(3) 0.8613(2) 0.0613(10) Uani 1 1 d . . .
H10A H 0.2326 0.9644 0.8563 0.074 Uiso 1 1 calc R . .
H10B H 0.2307 1.0440 0.8502 0.074 Uiso 1 1 calc R . .
C11 C 0.2949(3) 0.9253(2) 0.7411(2) 0.0602(10) Uani 1 1 d . . .
C12 C 0.3556(3) 0.9113(2) 0.6994(2) 0.0626(10) Uani 1 1 d . . .
H12 H 0.4085 0.9430 0.7187 0.075 Uiso 1 1 calc R . .
C13 C 0.3356(3) 0.8498(2) 0.6293(2) 0.0611(10) Uani 1 1 d . . .
H13 H 0.3764 0.8395 0.6019 0.073 Uiso 1 1 calc R . .
C14 C 0.2586(3) 0.8041(2) 0.5993(2) 0.0612(10) Uani 1 1 d . . .
C15 C 0.1989(3) 0.8194(3) 0.6406(2) 0.0785(13) Uani 1 1 d . . .
H15 H 0.1454 0.7884 0.6201 0.094 Uiso 1 1 calc R . .
C16 C 0.2167(3) 0.8796(3) 0.7120(2) 0.0754(13) Uani 1 1 d . . .
H16 H 0.1760 0.8887 0.7395 0.091 Uiso 1 1 calc R A .
C17 C 0.2387(3) 0.7382(2) 0.5225(2) 0.0650(10) Uani 1 1 d . . .
C18 C 0.4575(3) 0.9873(2) 1.0873(2) 0.0621(11) Uani 1 1 d . . .
H18A H 0.4603 0.9367 1.0500 0.075 Uiso 1 1 calc R . .
H18B H 0.5154 1.0103 1.1197 0.075 Uiso 1 1 calc R . .
C19 C 0.4229(3) 0.9363(2) 1.1709(2) 0.0566(9) Uani 1 1 d . . .
C20 C 0.3684(3) 0.9345(3) 1.2150(3) 0.0767(13) Uani 1 1 d . . .
H20 H 0.3230 0.9633 1.2180 0.092 Uiso 1 1 calc R . .
C21 C 0.3837(4) 0.8887(3) 1.2540(3) 0.0855(15) Uani 1 1 d . . .
H21 H 0.3468 0.8862 1.2827 0.103 Uiso 1 1 calc R . .
C22 C 0.4495(3) 0.8475(3) 1.2525(2) 0.0710(12) Uani 1 1 d . . .
C23 C 0.5044(3) 0.8513(3) 1.2093(3) 0.0743(12) Uani 1 1 d . . .
H23 H 0.5509 0.8238 1.2080 0.089 Uiso 1 1 calc R . .
C24 C 0.4907(3) 0.8953(3) 1.1687(3) 0.0689(12) Uani 1 1 d . . .
H24 H 0.5274 0.8972 1.1397 0.083 Uiso 1 1 calc R . .
C25 C 0.4674(5) 0.8012(3) 1.2987(3) 0.0951(17) Uani 1 1 d . . .
C26 C 0.4394(3) 1.2466(2) 1.0861(2) 0.0602(10) Uani 1 1 d . . .
H26A H 0.5016 1.2597 1.1073 0.072 Uiso 1 1 calc R . .
H26B H 0.4209 1.2712 1.0519 0.072 Uiso 1 1 calc R . .
C27 C 0.4050(3) 1.3479(2) 1.1912(2) 0.0586(10) Uani 1 1 d . . .
C28 C 0.3602(3) 1.3670(2) 1.2455(2) 0.0652(10) Uani 1 1 d . . .
H28 H 0.3295 1.3284 1.2510 0.078 Uiso 1 1 calc R . .
C29 C 0.3611(3) 1.4430(2) 1.2915(2) 0.0630(10) Uani 1 1 d . . .
H29 H 0.3299 1.4552 1.3273 0.076 Uiso 1 1 calc R . .
C30 C 0.4069(3) 1.5014(2) 1.2857(2) 0.0576(9) Uani 1 1 d . . .
C31 C 0.4528(3) 1.4804(2) 1.2321(3) 0.0772(13) Uani 1 1 d . . .
H31 H 0.4854 1.5188 1.2278 0.093 Uiso 1 1 calc R . .
C32 C 0.4518(3) 1.4053(2) 1.1850(3) 0.0809(14) Uani 1 1 d . . .
H32 H 0.4826 1.3931 1.1490 0.097 Uiso 1 1 calc R . .
C33 C 0.4040(3) 1.5836(2) 1.3325(2) 0.0553(9) Uani 1 1 d . . .
C34 C 0.8272(2) 0.9178(2) 0.95331(19) 0.0472(8) Uani 1 1 d . . .
C35 C 0.8502(2) 0.8657(2) 0.9844(2) 0.0479(8) Uani 1 1 d . . .
C36 C 0.9055(2) 0.8924(2) 1.0585(2) 0.0510(8) Uani 1 1 d . . .
C37 C 0.9413(2) 0.9691(2) 1.0979(2) 0.0546(9) Uani 1 1 d . . .
C38 C 0.9243(2) 1.0196(2) 1.0625(2) 0.0508(8) Uani 1 1 d . . .
C39 C 0.8663(2) 0.9951(2) 0.9918(2) 0.0486(8) Uani 1 1 d . . .
C40 C 0.8169(3) 0.7816(2) 0.9397(3) 0.0677(11) Uani 1 1 d . . .
H40A H 0.8624 0.7522 0.9478 0.102 Uiso 1 1 calc R . .
H40B H 0.7974 0.7704 0.8867 0.102 Uiso 1 1 calc R . .
H40C H 0.7697 0.7682 0.9561 0.102 Uiso 1 1 calc R . .
C41 C 0.9968(3) 0.9994(3) 1.1791(2) 0.0824(14) Uani 1 1 d . . .
H41A H 0.9789 0.9695 1.2034 0.124 Uiso 1 1 calc R . .
H41B H 0.9905 1.0522 1.2058 0.124 Uiso 1 1 calc R . .
H41C H 1.0562 0.9957 1.1796 0.124 Uiso 1 1 calc R . .
C42 C 0.8454(3) 1.0507(3) 0.9550(3) 0.0684(11) Uani 1 1 d . . .
H42A H 0.8423 1.1001 0.9930 0.103 Uiso 1 1 calc R . .
H42B H 0.7908 1.0315 0.9170 0.103 Uiso 1 1 calc R . .
H42C H 0.8898 1.0558 0.9319 0.103 Uiso 1 1 calc R . .
C43 C 0.7570(2) 0.8931(2) 0.87957(19) 0.0540(9) Uani 1 1 d . . .
H43A H 0.7208 0.8469 0.8705 0.065 Uiso 1 1 calc R . .
H43B H 0.7210 0.9333 0.8825 0.065 Uiso 1 1 calc R . .
C44 C 0.7393(2) 0.8556(2) 0.74762(19) 0.0521(8) Uani 1 1 d . . .
C45 C 0.7761(3) 0.8418(3) 0.6889(2) 0.0840(15) Uani 1 1 d . . .
H45 H 0.8359 0.8486 0.6987 0.101 Uiso 1 1 calc R . .
C46 C 0.7246(3) 0.8179(3) 0.6159(2) 0.0821(14) Uani 1 1 d . . .
H46 H 0.7503 0.8086 0.5766 0.098 Uiso 1 1 calc R . .
C47 C 0.6357(3) 0.8074(2) 0.5995(2) 0.0601(10) Uani 1 1 d . . .
C48 C 0.6006(3) 0.8239(3) 0.6588(2) 0.0748(12) Uani 1 1 d . . .
H48 H 0.5408 0.8195 0.6495 0.090 Uiso 1 1 calc R . .
C49 C 0.6517(3) 0.8473(3) 0.7327(2) 0.0723(12) Uani 1 1 d . . .
H49 H 0.6261 0.8572 0.7721 0.087 Uiso 1 1 calc R A .
C50 C 0.5784(4) 0.7798(2) 0.5195(2) 0.0729(12) Uani 1 1 d . A .
C51 C 0.9250(2) 0.8381(3) 1.0955(3) 0.0663(11) Uani 1 1 d . . .
H51A H 0.9128 0.8585 1.1445 0.080 Uiso 1 1 calc R . .
H51B H 0.8890 0.7887 1.0641 0.080 Uiso 1 1 calc R . .
C52 C 1.0474(3) 0.7927(3) 1.1507(3) 0.0730(12) Uani 1 1 d . . .
C53 C 1.1354(3) 0.8008(3) 1.1763(3) 0.0863(14) Uani 1 1 d . . .
H53 H 1.1705 0.8298 1.1630 0.104 Uiso 1 1 calc R . .
C54 C 1.1715(3) 0.7648(3) 1.2227(3) 0.0876(15) Uani 1 1 d . . .
H54 H 1.2314 0.7702 1.2398 0.105 Uiso 1 1 calc R . .
C55 C 1.1226(3) 0.7218(3) 1.2441(3) 0.0750(12) Uani 1 1 d . . .
C56 C 1.0365(4) 0.7149(4) 1.2172(4) 0.109(2) Uani 1 1 d . . .
H56 H 1.0019 0.6861 1.2311 0.131 Uiso 1 1 calc R . .
C57 C 0.9964(3) 0.7477(4) 1.1706(4) 0.106(2) Uani 1 1 d . . .
H57 H 0.9365 0.7401 1.1525 0.127 Uiso 1 1 calc R . .
C58 C 1.1621(4) 0.6837(3) 1.2955(3) 0.0843(15) Uani 1 1 d . . .
C59 C 0.9748(3) 1.0999(2) 1.1013(2) 0.0655(11) Uani 1 1 d . . .
H59A H 1.0331 1.0985 1.1281 0.079 Uiso 1 1 calc R . .
H59B H 0.9785 1.1189 1.0635 0.079 Uiso 1 1 calc R . .
C60 C 0.9765(3) 1.2249(2) 1.1936(3) 0.0732(12) Uani 1 1 d . . .
C61 C 1.0506(3) 1.2491(3) 1.1823(4) 0.1013(19) Uani 1 1 d . . .
H61 H 1.0746 1.2147 1.1468 0.122 Uiso 1 1 calc R . .
C62 C 1.0903(4) 1.3248(3) 1.2235(4) 0.1037(19) Uani 1 1 d . . .
H62 H 1.1412 1.3401 1.2155 0.124 Uiso 1 1 calc R . .
C63 C 1.0574(3) 1.3759(3) 1.2740(3) 0.0747(12) Uani 1 1 d . . .
C64 C 0.9866(5) 1.3506(3) 1.2892(4) 0.121(2) Uani 1 1 d . . .
H64 H 0.9651 1.3848 1.3270 0.145 Uiso 1 1 calc R . .
C65 C 0.9461(4) 1.2752(3) 1.2495(4) 0.117(2) Uani 1 1 d . . .
H65 H 0.8984 1.2590 1.2610 0.140 Uiso 1 1 calc R . .
C66 C 1.1053(4) 1.4585(3) 1.3173(3) 0.0767(12) Uani 1 1 d . . .
C67 C 0.4280(6) 0.6299(7) 0.5657(7) 0.264(5) Uani 1 1 d DU . .
H67A H 0.4625 0.6569 0.6173 0.396 Uiso 1 1 calc RD A .
H67B H 0.4261 0.6632 0.5400 0.396 Uiso 1 1 calc R . .
H67C H 0.4529 0.5853 0.5404 0.396 Uiso 1 1 calc R . .
C68 C 0.3388(7) 0.6055(4) 0.5646(6) 0.202(3) Uani 1 1 d DU . .
C69 C 0.2100(7) 0.5836(8) 0.5940(8) 0.259(5) Uani 1 1 d DU . .
H69A H 0.1919 0.5609 0.5395 0.389 Uiso 1 1 calc R . .
H69B H 0.1770 0.6242 0.6131 0.389 Uiso 1 1 calc R . .
H69C H 0.2009 0.5452 0.6121 0.389 Uiso 1 1 calc R . .
C70 C 0.3499(10) 0.6521(9) 0.6976(5) 0.313(7) Uani 1 1 d DU . .
H70A H 0.4085 0.6669 0.7003 0.469 Uiso 1 1 calc RD . .
H70B H 0.3488 0.6176 0.7217 0.469 Uiso 1 1 calc R . .
H70C H 0.3256 0.6970 0.7231 0.469 Uiso 1 1 calc R . .
C71 C 0.4472(11) 0.9733(10) 0.5659(9) 0.107(4) Uani 0.50 1 d PDU A 2
H71A H 0.4704 0.9328 0.5779 0.160 Uiso 0.50 1 calc PR A 2
H71B H 0.4327 1.0101 0.6092 0.160 Uiso 0.50 1 calc PR A 2
H71C H 0.4895 0.9983 0.5528 0.160 Uiso 0.50 1 calc PR A 2
C72 C 0.3676(7) 0.9402(5) 0.5000(6) 0.084(2) Uani 0.50 1 d PDU A 2
O20 O 0.3442(17) 0.8701(12) 0.4720(13) 0.090(3) Uani 0.50 1 d PDU A 2
N2 N 0.3202(7) 0.9838(4) 0.4700(5) 0.107(3) Uani 0.50 1 d PDU A 2
C73 C 0.2457(11) 0.9515(10) 0.4048(9) 0.123(5) Uani 0.50 1 d PDU A 2
H73A H 0.2368 0.8966 0.3869 0.185 Uiso 0.50 1 calc PR A 2
H73B H 0.2549 0.9648 0.3652 0.185 Uiso 0.50 1 calc PR A 2
H73C H 0.1956 0.9718 0.4188 0.185 Uiso 0.50 1 calc PR A 2
C74 C 0.3382(17) 1.0663(6) 0.4991(12) 0.164(7) Uani 0.50 1 d PDU A 2
H74A H 0.3877 1.0851 0.5427 0.246 Uiso 0.50 1 calc PR A 2
H74B H 0.2892 1.0886 0.5134 0.246 Uiso 0.50 1 calc PR A 2
H74C H 0.3498 1.0802 0.4606 0.246 Uiso 0.50 1 calc PR A 2
C71' C 0.2584(18) 0.9321(15) 0.4072(15) 0.175(9) Uani 0.50 1 d PDU A 1
H71D H 0.2330 0.8803 0.3724 0.262 Uiso 0.50 1 calc PR A 1
H71E H 0.2769 0.9585 0.3800 0.262 Uiso 0.50 1 calc PR A 1
H71F H 0.2164 0.9584 0.4309 0.262 Uiso 0.50 1 calc PR A 1
C72' C 0.3284(11) 0.9308(8) 0.4620(8) 0.124(4) Uani 0.50 1 d PDU A 1
O20' O 0.344(2) 0.8685(18) 0.4573(16) 0.132(6) Uani 0.50 1 d PDU A 1
N2' N 0.3777(9) 0.9938(6) 0.5176(8) 0.138(4) Uani 0.50 1 d PDU A 1
C73' C 0.4511(15) 0.9961(15) 0.5776(12) 0.170(9) Uani 0.50 1 d PDU A 1
H73D H 0.4572 0.9448 0.5728 0.256 Uiso 0.50 1 calc PR A 1
H73E H 0.4419 1.0262 0.6261 0.256 Uiso 0.50 1 calc PR A 1
H73F H 0.5026 1.0190 0.5736 0.256 Uiso 0.50 1 calc PR A 1
C74' C 0.3695(18) 1.0732(7) 0.5309(14) 0.171(7) Uani 0.50 1 d PDU A 1
H74D H 0.3238 1.0747 0.4907 0.256 Uiso 0.50 1 calc PR A 1
H74E H 0.4228 1.0984 0.5322 0.256 Uiso 0.50 1 calc PR A 1
H74F H 0.3566 1.0992 0.5786 0.256 Uiso 0.50 1 calc PR A 1
C75 C 0.5836(8) 0.5769(6) 0.4823(7) 0.228(4) Uani 1 1 d DU . .
H75A H 0.6000 0.5813 0.5335 0.342 Uiso 1 1 calc RD A .
H75B H 0.5587 0.5248 0.4482 0.342 Uiso 1 1 calc R . .
H75C H 0.5419 0.6107 0.4778 0.342 Uiso 1 1 calc R . .
C76 C 0.6585(8) 0.5978(4) 0.4634(6) 0.210(3) Uani 1 1 d DU A .
C77 C 0.8108(8) 0.6427(8) 0.4768(10) 0.303(6) Uani 1 1 d DU A .
H77A H 0.7871 0.6388 0.4263 0.454 Uiso 1 1 calc R . .
H77B H 0.8538 0.6091 0.4765 0.454 Uiso 1 1 calc R . .
H77C H 0.8368 0.6948 0.5099 0.454 Uiso 1 1 calc R . .
C78 C 0.7772(9) 0.6264(7) 0.5805(7) 0.310(7) Uani 1 1 d DU A .
H78A H 0.7315 0.6121 0.5979 0.465 Uiso 1 1 calc RD . .
H78B H 0.8033 0.6784 0.6138 0.465 Uiso 1 1 calc R . .
H78C H 0.8199 0.5926 0.5806 0.465 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'
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
O17 Ca1 O15 89.92(16) 1_444 1_454
O17 Ca1 O19 93.50(16) 1_444 .
O15 Ca1 O19 165.03(18) 1_454 .
O17 Ca1 O8 89.87(11) 1_444 1_544
O15 Ca1 O8 110.41(15) 1_454 1_544
O19 Ca1 O8 84.19(14) . 1_544
O17 Ca1 O4 141.73(13) 1_444 .
O15 Ca1 O4 87.30(16) 1_454 .
O19 Ca1 O4 81.00(15) . .
O8 Ca1 O4 126.68(10) 1_544 .
O17 Ca1 O5 163.40(12) 1_444 .
O15 Ca1 O5 99.44(14) 1_454 .
O19 Ca1 O5 81.00(13) . .
O8 Ca1 O5 74.06(9) 1_544 .
O4 Ca1 O5 53.17(10) . .
O17 Ca1 O18 52.10(12) 1_444 1_444
O15 Ca1 O18 85.04(17) 1_454 1_444
O19 Ca1 O18 85.58(16) . 1_444
O8 Ca1 O18 139.79(11) 1_544 1_444
O4 Ca1 O18 89.64(12) . 1_444
O5 Ca1 O18 141.89(11) . 1_444
O17 Ca1 C66 26.22(12) 1_444 1_444
O15 Ca1 C66 88.43(16) 1_454 1_444
O19 Ca1 C66 88.22(16) . 1_444
O8 Ca1 C66 114.86(13) 1_544 1_444
O4 Ca1 C66 115.51(14) . 1_444
O5 Ca1 C66 165.37(13) . 1_444
O18 Ca1 C66 25.94(13) 1_444 1_444
O17 Ca1 C17 165.78(14) 1_444 .
O15 Ca1 C17 96.07(15) 1_454 .
O19 Ca1 C17 77.54(15) . .
O8 Ca1 C17 100.03(12) 1_544 .
O4 Ca1 C17 26.71(11) . .
O5 Ca1 C17 26.66(10) . .
O18 Ca1 C17 115.46(13) 1_444 .
C66 Ca1 C17 140.74(15) 1_444 .
O17 Ca1 O16 109.13(13) 1_444 1_454
O15 Ca1 O16 48.29(15) 1_454 1_454
O19 Ca1 O16 142.34(14) . 1_454
O8 Ca1 O16 66.72(10) 1_544 1_454
O4 Ca1 O16 97.15(12) . 1_454
O5 Ca1 O16 68.70(10) . 1_454
O18 Ca1 O16 132.08(13) 1_444 1_454
C66 Ca1 O16 124.91(13) 1_444 1_454
C17 Ca1 O16 84.31(12) . 1_454
O17 Ca1 C58 99.92(15) 1_444 1_454
O15 Ca1 C58 23.37(15) 1_454 1_454
O19 Ca1 C58 165.04(17) . 1_454
O8 Ca1 C58 89.22(14) 1_544 1_454
O4 Ca1 C58 92.33(14) . 1_454
O5 Ca1 C58 84.28(13) . 1_454
O18 Ca1 C58 107.88(17) 1_444 1_454
C66 Ca1 C58 106.74(16) 1_444 1_454
C17 Ca1 C58 90.47(13) . 1_454
O16 Ca1 C58 24.92(14) 1_454 1_454
O17 Ca1 Ca2 127.89(10) 1_444 .
O15 Ca1 Ca2 86.52(14) 1_454 .
O19 Ca1 Ca2 102.69(12) . .
O8 Ca1 Ca2 44.39(6) 1_544 .
O4 Ca1 Ca2 90.04(8) . .
O5 Ca1 Ca2 40.24(6) . .
O18 Ca1 Ca2 171.56(11) 1_444 .
C66 Ca1 Ca2 153.68(12) 1_444 .
C17 Ca1 Ca2 65.55(10) . .
O16 Ca1 Ca2 39.68(8) 1_454 .
C58 Ca1 Ca2 63.71(13) 1_454 .
O7 Ca2 O13 102.84(18) 1_554 .
O7 Ca2 O20' 75.3(7) 1_554 .
O13 Ca2 O20' 91.9(9) . .
O7 Ca2 O16 89.7(2) 1_554 1_454
O13 Ca2 O16 167.43(15) . 1_454
O20' Ca2 O16 92.2(9) . 1_454
O7 Ca2 O20 81.5(6) 1_554 .
O13 Ca2 O20 87.8(7) . .
O20' Ca2 O20 6.7(13) . .
O16 Ca2 O20 95.1(7) 1_454 .
O7 Ca2 O5 156.05(14) 1_554 .
O13 Ca2 O5 89.05(12) . .
O20' Ca2 O5 83.7(7) . .
O16 Ca2 O5 79.61(14) 1_454 .
O20 Ca2 O5 78.2(6) . .
O7 Ca2 O8 124.57(13) 1_554 1_544
O13 Ca2 O8 99.22(11) . 1_544
O20' Ca2 O8 153.5(8) . 1_544
O16 Ca2 O8 72.33(12) 1_454 1_544
O20 Ca2 O8 149.8(6) . 1_544
O5 Ca2 O8 72.60(9) . 1_544
O7 Ca2 O9 81.46(13) 1_554 1_544
O13 Ca2 O9 85.97(11) . 1_544
O20' Ca2 O9 155.6(8) . 1_544
O16 Ca2 O9 95.08(11) 1_454 1_544
O20 Ca2 O9 160.1(6) . 1_544
O5 Ca2 O9 120.53(9) . 1_544
O8 Ca2 O9 50.12(9) 1_544 1_544
O7 Ca2 C33 102.06(14) 1_554 1_544
O13 Ca2 C33 94.83(11) . 1_544
O20' Ca2 C33 173.2(9) . 1_544
O16 Ca2 C33 81.42(12) 1_454 1_544
O20 Ca2 C33 174.9(6) . 1_544
O5 Ca2 C33 97.49(11) . 1_544
O8 Ca2 C33 25.42(9) 1_544 1_544
O9 Ca2 C33 24.87(10) 1_544 1_544
O7 Ca2 Ca1 138.77(15) 1_554 .
O13 Ca2 Ca1 116.58(10) . .
O20' Ca2 Ca1 113.1(8) . .
O16 Ca2 Ca1 50.99(12) 1_454 .
O20 Ca2 Ca1 110.3(6) . .
O5 Ca2 Ca1 42.37(6) . .
O8 Ca2 Ca1 40.53(6) 1_544 .
O9 Ca2 Ca1 89.36(7) 1_544 .
C33 Ca2 Ca1 64.63(9) 1_544 .
O7 Ca2 Ca3 63.18(13) 1_554 .
O13 Ca2 Ca3 66.65(9) . .
O20' Ca2 Ca3 125.6(8) . .
O16 Ca2 Ca3 119.64(10) 1_454 .
O20 Ca2 Ca3 128.3(6) . .
O5 Ca2 Ca3 140.55(7) . .
O8 Ca2 Ca3 80.90(6) 1_544 .
O9 Ca2 Ca3 32.71(7) 1_544 .
C33 Ca2 Ca3 56.82(9) 1_544 .
Ca1 Ca2 Ca3 121.27(2) . .
O14 Ca3 O6 99.16(16) . 1_554
O14 Ca3 O21 83.3(2) . .
O6 Ca3 O21 177.0(2) 1_554 .
O14 Ca3 O22 167.8(2) . .
O6 Ca3 O22 88.5(2) 1_554 .
O21 Ca3 O22 89.3(2) . .
O14 Ca3 O23 86.21(19) . .
O6 Ca3 O23 89.4(2) 1_554 .
O21 Ca3 O23 92.5(2) . .
O22 Ca3 O23 84.5(2) . .
O14 Ca3 O9 91.14(12) . 1_544
O6 Ca3 O9 87.58(14) 1_554 1_544
O21 Ca3 O9 90.64(17) . 1_544
O22 Ca3 O9 98.63(17) . 1_544
O23 Ca3 O9 175.65(17) . 1_544
O14 Ca3 Ca2 64.60(10) . .
O6 Ca3 Ca2 68.76(12) 1_554 .
O21 Ca3 Ca2 111.04(15) . .
O22 Ca3 Ca2 127.35(17) . .
O23 Ca3 Ca2 138.75(15) . .
O9 Ca3 Ca2 36.96(6) 1_544 .
C11 O1 C10 120.9(3) . .
C19 O2 C18 117.4(3) . .
C27 O3 C26 119.2(3) . .
C17 O4 Ca1 92.9(2) . .
C17 O5 Ca2 156.2(3) . .
C17 O5 Ca1 91.4(2) . .
Ca2 O5 Ca1 97.39(9) . .
C25 O6 Ca3 136.4(4) . 1_556
C25 O7 Ca2 146.2(4) . 1_556
C33 O8 Ca1 155.6(2) . 1_566
C33 O8 Ca2 94.8(2) . 1_566
Ca1 O8 Ca2 95.08(8) 1_566 1_566
C33 O9 Ca3 150.5(3) . 1_566
C33 O9 Ca2 93.3(2) . 1_566
Ca3 O9 Ca2 110.33(10) 1_566 1_566
C44 O10 C43 115.8(3) . .
C52 O11 C51 116.7(3) . .
C60 O12 C59 113.9(3) . .
C50 O13 Ca2 138.1(3) . .
C50 O14 Ca3 141.4(3) . .
C58 O15 Ca1 105.6(4) . 1_656
C58 O16 Ca2 159.5(4) . 1_656
C58 O16 Ca1 81.9(4) . 1_656
Ca2 O16 Ca1 89.33(11) 1_656 1_656
C66 O17 Ca1 97.2(3) . 1_666
C66 O18 Ca1 88.0(3) . 1_666
C68 O19 Ca1 131.4(3) . .
C76 O21 Ca3 126.1(4) . .
Ca3 O22 H22A 130.2 . .
Ca3 O22 H22B 127.3 . .
H22A O22 H22B 96.0 . .
Ca3 O23 H23A 128.3 . .
Ca3 O23 H23B 128.2 . .
H23A O23 H23B 102.9 . .
C68 N1 C70 120.0(8) . .
C68 N1 C69 114.8(7) . .
C70 N1 C69 125.3(12) . .
C76 N3 C77 125.0(8) . .
C76 N3 C78 124.9(8) . .
C77 N3 C78 110.1(13) . .
C2 C1 C6 121.1(3) . .
C2 C1 C10 117.9(3) . .
C6 C1 C10 120.9(3) . .
C1 C2 C3 118.9(3) . .
C1 C2 C7 121.2(4) . .
C3 C2 C7 119.9(4) . .
C4 C3 C2 120.9(3) . .
C4 C3 C18 119.8(4) . .
C2 C3 C18 119.3(4) . .
C3 C4 C5 119.1(3) . .
C3 C4 C8 122.2(3) . .
C5 C4 C8 118.6(4) . .
C6 C5 C4 120.8(3) . .
C6 C5 C26 121.3(3) . .
C4 C5 C26 117.8(3) . .
C5 C6 C1 118.8(3) . .
C5 C6 C9 121.0(4) . .
C1 C6 C9 120.2(3) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C10 C1 105.4(3) . .
O1 C10 H10A 110.7 . .
C1 C10 H10A 110.7 . .
O1 C10 H10B 110.7 . .
C1 C10 H10B 110.7 . .
H10A C10 H10B 108.8 . .
C16 C11 O1 126.2(3) . .
C16 C11 C12 120.3(3) . .
O1 C11 C12 113.5(3) . .
C13 C12 C11 118.8(4) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C14 C13 C12 121.8(4) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C15 118.6(4) . .
C13 C14 C17 120.5(4) . .
C15 C14 C17 120.9(4) . .
C14 C15 C16 121.6(4) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C11 C16 C15 118.8(4) . .
C11 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
O5 C17 O4 121.6(3) . .
O5 C17 C14 119.2(4) . .
O4 C17 C14 119.1(4) . .
O5 C17 Ca1 61.99(19) . .
O4 C17 Ca1 60.3(2) . .
C14 C17 Ca1 170.8(3) . .
O2 C18 C3 108.0(3) . .
O2 C18 H18A 110.1 . .
C3 C18 H18A 110.1 . .
O2 C18 H18B 110.1 . .
C3 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
C24 C19 O2 124.9(3) . .
C24 C19 C20 120.3(3) . .
O2 C19 C20 114.9(3) . .
C21 C20 C19 118.1(4) . .
C21 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
C22 C21 C20 122.9(4) . .
C22 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
C21 C22 C23 118.2(4) . .
C21 C22 C25 121.7(5) . .
C23 C22 C25 120.0(5) . .
C24 C23 C22 120.8(4) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C19 C24 C23 119.8(4) . .
C19 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
O7 C25 O6 125.3(5) . .
O7 C25 C22 118.0(6) . .
O6 C25 C22 116.7(5) . .
O3 C26 C5 106.2(3) . .
O3 C26 H26A 110.5 . .
C5 C26 H26A 110.5 . .
O3 C26 H26B 110.5 . .
C5 C26 H26B 110.5 . .
H26A C26 H26B 108.7 . .
O3 C27 C32 125.0(3) . .
O3 C27 C28 115.6(3) . .
C32 C27 C28 119.4(3) . .
C29 C28 C27 120.0(4) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 121.6(4) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C29 C30 C31 117.2(3) . .
C29 C30 C33 121.6(3) . .
C31 C30 C33 121.2(4) . .
C32 C31 C30 122.1(4) . .
C32 C31 H31 118.9 . .
C30 C31 H31 118.9 . .
C31 C32 C27 119.7(4) . .
C31 C32 H32 120.1 . .
C27 C32 H32 120.1 . .
O9 C33 O8 121.0(3) . .
O9 C33 C30 120.3(4) . .
O8 C33 C30 118.7(4) . .
O9 C33 Ca2 61.86(19) . 1_566
O8 C33 Ca2 59.80(18) . 1_566
C30 C33 Ca2 172.4(3) . 1_566
C35 C34 C39 120.3(3) . .
C35 C34 C43 120.4(3) . .
C39 C34 C43 119.3(3) . .
C34 C35 C36 119.4(3) . .
C34 C35 C40 120.6(3) . .
C36 C35 C40 120.0(3) . .
C37 C36 C35 120.3(3) . .
C37 C36 C51 119.6(3) . .
C35 C36 C51 120.1(4) . .
C36 C37 C38 119.5(3) . .
C36 C37 C41 120.7(4) . .
C38 C37 C41 119.8(4) . .
C39 C38 C37 120.5(3) . .
C39 C38 C59 120.6(3) . .
C37 C38 C59 118.8(3) . .
C38 C39 C34 119.6(3) . .
C38 C39 C42 120.4(4) . .
C34 C39 C42 120.0(3) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C37 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O10 C43 C34 109.3(3) . .
O10 C43 H43A 109.8 . .
C34 C43 H43A 109.8 . .
O10 C43 H43B 109.8 . .
C34 C43 H43B 109.8 . .
H43A C43 H43B 108.3 . .
C49 C44 O10 124.7(3) . .
C49 C44 C45 119.3(3) . .
O10 C44 C45 116.1(3) . .
C46 C45 C44 120.1(4) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 121.4(4) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C48 C47 C46 117.5(4) . .
C48 C47 C50 120.5(4) . .
C46 C47 C50 122.0(4) . .
C47 C48 C49 121.7(4) . .
C47 C48 H48 119.2 . .
C49 C48 H48 119.2 . .
C44 C49 C48 120.0(4) . .
C44 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
O13 C50 O14 125.6(4) . .
O13 C50 C47 118.6(4) . .
O14 C50 C47 115.8(4) . .
O11 C51 C36 108.8(3) . .
O11 C51 H51A 109.9 . .
C36 C51 H51A 109.9 . .
O11 C51 H51B 109.9 . .
C36 C51 H51B 109.9 . .
H51A C51 H51B 108.3 . .
C53 C52 O11 117.2(4) . .
C53 C52 C57 119.3(4) . .
O11 C52 C57 123.5(4) . .
C52 C53 C54 118.8(5) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
C55 C54 C53 122.8(4) . .
C55 C54 H54 118.6 . .
C53 C54 H54 118.6 . .
C56 C55 C54 116.4(4) . .
C56 C55 C58 120.9(5) . .
C54 C55 C58 122.7(5) . .
C55 C56 C57 124.1(5) . .
C55 C56 H56 117.9 . .
C57 C56 H56 117.9 . .
C56 C57 C52 118.6(5) . .
C56 C57 H57 120.7 . .
C52 C57 H57 120.7 . .
O15 C58 O16 124.1(5) . .
O15 C58 C55 119.9(5) . .
O16 C58 C55 116.0(6) . .
O15 C58 Ca1 51.0(3) . 1_656
O16 C58 Ca1 73.1(3) . 1_656
C55 C58 Ca1 170.9(4) . 1_656
O12 C59 C38 110.3(3) . .
O12 C59 H59A 109.6 . .
C38 C59 H59A 109.6 . .
O12 C59 H59B 109.6 . .
C38 C59 H59B 109.6 . .
H59A C59 H59B 108.1 . .
C65 C60 C61 118.4(5) . .
C65 C60 O12 117.9(4) . .
C61 C60 O12 123.6(4) . .
C60 C61 C62 120.4(5) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C63 C62 C61 121.5(5) . .
C63 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C62 C63 C64 118.1(5) . .
C62 C63 C66 118.3(5) . .
C64 C63 C66 123.4(4) . .
C63 C64 C65 121.5(5) . .
C63 C64 H64 119.3 . .
C65 C64 H64 119.3 . .
C60 C65 C64 119.7(5) . .
C60 C65 H65 120.1 . .
C64 C65 H65 120.1 . .
O18 C66 O17 122.4(5) . .
O18 C66 C63 120.4(5) . .
O17 C66 C63 117.2(4) . .
O18 C66 Ca1 66.1(3) . 1_666
O17 C66 Ca1 56.6(3) . 1_666
C63 C66 Ca1 172.9(4) . 1_666
C68 C67 H67A 109.5 . .
C68 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C68 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N1 C68 O19 109.4(7) . .
N1 C68 C67 132.7(9) . .
O19 C68 C67 118.0(9) . .
N1 C69 H69A 109.5 . .
N1 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N1 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N1 C70 H70A 109.5 . .
N1 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N1 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O20 C72 N2 118.8(16) . .
O20 C72 C71 118.1(17) . .
N2 C72 C71 123.1(11) . .
C72 O20 Ca2 147.5(16) . .
C72 N2 C74 124.4(9) . .
C72 N2 C73 123.1(8) . .
C74 N2 C73 112.5(14) . .
N2 C73 H73A 109.5 . .
N2 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N2 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N2 C74 H74A 109.5 . .
N2 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N2 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72' C71' H71D 109.5 . .
C72' C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C72' C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
O20' C72' N2' 120(2) . .
O20' C72' C71' 116(2) . .
N2' C72' C71' 123.7(15) . .
C72' O20' Ca2 160.9(19) . .
C72' N2' C74' 127.5(11) . .
C72' N2' C73' 126.2(10) . .
C74' N2' C73' 106.3(18) . .
N2' C73' H73D 109.5 . .
N2' C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
N2' C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
N2' C74' H74D 109.5 . .
N2' C74' H74E 109.5 . .
H74D C74' H74E 109.5 . .
N2' C74' H74F 109.5 . .
H74D C74' H74F 109.5 . .
H74E C74' H74F 109.5 . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N3 C76 C75 131.7(9) . .
N3 C76 O21 106.5(8) . .
C75 C76 O21 121.7(10) . .
N3 C77 H77A 109.5 . .
N3 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N3 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N3 C78 H78A 109.5 . .
N3 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N3 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O17 2.335(3) 1_444
Ca1 O15 2.366(4) 1_454
Ca1 O19 2.378(4) .
Ca1 O8 2.379(3) 1_544
Ca1 O4 2.442(3) .
Ca1 O5 2.478(3) .
Ca1 O18 2.539(4) 1_444
Ca1 C66 2.776(5) 1_444
Ca1 C17 2.806(4) .
Ca1 O16 2.834(5) 1_454
Ca1 C58 2.932(6) 1_454
Ca1 Ca2 3.6468(11) .
Ca2 O7 2.292(4) 1_554
Ca2 O13 2.300(3) .
Ca2 O20' 2.31(3) .
Ca2 O16 2.329(4) 1_454
Ca2 O20 2.37(2) .
Ca2 O5 2.375(3) .
Ca2 O8 2.561(3) 1_544
Ca2 O9 2.608(3) 1_544
Ca2 C33 2.953(4) 1_544
Ca2 Ca3 4.0675(12) .
Ca3 O14 2.265(3) .
Ca3 O6 2.274(4) 1_554
Ca3 O21 2.321(4) .
Ca3 O22 2.321(4) .
Ca3 O23 2.338(5) .
Ca3 O9 2.344(3) 1_544
O1 C11 1.368(4) .
O1 C10 1.447(4) .
O2 C19 1.372(4) .
O2 C18 1.432(4) .
O3 C27 1.363(4) .
O3 C26 1.446(4) .
O4 C17 1.263(5) .
O5 C17 1.260(5) .
O6 C25 1.258(7) .
O6 Ca3 2.274(4) 1_556
O7 C25 1.234(7) .
O7 Ca2 2.292(4) 1_556
O8 C33 1.272(4) .
O8 Ca1 2.379(3) 1_566
O8 Ca2 2.561(3) 1_566
O9 C33 1.244(5) .
O9 Ca3 2.344(3) 1_566
O9 Ca2 2.608(3) 1_566
O10 C44 1.372(4) .
O10 C43 1.434(4) .
O11 C52 1.372(5) .
O11 C51 1.429(4) .
O12 C60 1.374(5) .
O12 C59 1.445(5) .
O13 C50 1.232(6) .
O14 C50 1.258(6) .
O15 C58 1.208(7) .
O15 Ca1 2.366(4) 1_656
O16 C58 1.248(6) .
O16 Ca2 2.329(4) 1_656
O16 Ca1 2.834(5) 1_656
O17 C66 1.236(6) .
O17 Ca1 2.335(3) 1_666
O18 C66 1.215(5) .
O18 Ca1 2.539(4) 1_666
O19 C68 1.484(11) .
O21 C76 1.498(12) .
O22 H22A 0.8570 .
O22 H22B 0.8831 .
O23 H23A 0.8484 .
O23 H23B 0.8517 .
N1 C68 1.3490(11) .
N1 C70 1.421(7) .
N1 C69 1.447(7) .
N3 C76 1.3490(11) .
N3 C77 1.456(7) .
N3 C78 1.458(7) .
C1 C2 1.392(5) .
C1 C6 1.409(5) .
C1 C10 1.489(5) .
C2 C3 1.415(5) .
C2 C7 1.492(6) .
C3 C4 1.388(5) .
C3 C18 1.499(5) .
C4 C5 1.413(5) .
C4 C8 1.512(5) .
C5 C6 1.399(5) .
C5 C26 1.495(5) .
C6 C9 1.506(5) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.365(6) .
C11 C12 1.396(5) .
C12 C13 1.378(5) .
C12 H12 0.9300 .
C13 C14 1.349(6) .
C13 H13 0.9300 .
C14 C15 1.378(5) .
C14 C17 1.498(5) .
C15 C16 1.385(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C24 1.366(5) .
C19 C20 1.392(5) .
C20 C21 1.377(6) .
C20 H20 0.9300 .
C21 C22 1.342(6) .
C21 H21 0.9300 .
C22 C23 1.394(6) .
C22 C25 1.501(6) .
C23 C24 1.371(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.373(6) .
C27 C28 1.380(5) .
C28 C29 1.376(5) .
C28 H28 0.9300 .
C29 C30 1.375(6) .
C29 H29 0.9300 .
C30 C31 1.383(5) .
C30 C33 1.486(5) .
C31 C32 1.368(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 Ca2 2.953(4) 1_566
C34 C35 1.385(5) .
C34 C39 1.407(5) .
C34 C43 1.511(5) .
C35 C36 1.406(5) .
C35 C40 1.499(5) .
C36 C37 1.384(5) .
C36 C51 1.498(5) .
C37 C38 1.405(5) .
C37 C41 1.511(5) .
C38 C39 1.376(5) .
C38 C59 1.514(5) .
C39 C42 1.520(5) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C49 1.362(5) .
C44 C45 1.375(5) .
C45 C46 1.374(6) .
C45 H45 0.9300 .
C46 C47 1.381(6) .
C46 H46 0.9300 .
C47 C48 1.363(6) .
C47 C50 1.507(5) .
C48 C49 1.387(6) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.367(6) .
C52 C57 1.399(7) .
C53 C54 1.395(7) .
C53 H53 0.9300 .
C54 C55 1.369(7) .
C54 H54 0.9300 .
C55 C56 1.344(7) .
C55 C58 1.517(7) .
C56 C57 1.370(7) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 Ca1 2.932(6) 1_656
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C65 1.360(6) .
C60 C61 1.366(7) .
C61 C62 1.386(7) .
C61 H61 0.9300 .
C62 C63 1.329(7) .
C62 H62 0.9300 .
C63 C64 1.368(8) .
C63 C66 1.534(7) .
C64 C65 1.384(8) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 Ca1 2.776(5) 1_666
C67 C68 1.488(12) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.501(14) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 O20 1.23(2) .
C72 N2 1.363(13) .
N2 C74 1.440(8) .
N2 C73 1.442(8) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C71' C72' 1.38(3) .
C71' H71D 0.9600 .
C71' H71E 0.9600 .
C71' H71F 0.9600 .
C72' O20' 1.20(3) .
C72' N2' 1.328(16) .
N2' C74' 1.452(8) .
N2' C73' 1.453(8) .
C73' H73D 0.9600 .
C73' H73E 0.9600 .
C73' H73F 0.9600 .
C74' H74D 0.9600 .
C74' H74E 0.9600 .
C74' H74F 0.9600 .
C75 C76 1.437(12) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
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
O17 Ca1 Ca2 O7 52.5(2) 1_444 1_554
O15 Ca1 Ca2 O7 -34.7(2) 1_454 1_554
O19 Ca1 Ca2 O7 157.2(2) . 1_554
O8 Ca1 Ca2 O7 89.4(2) 1_544 1_554
O4 Ca1 Ca2 O7 -122.0(2) . 1_554
O5 Ca1 Ca2 O7 -143.8(2) . 1_554
C66 Ca1 Ca2 O7 44.6(3) 1_444 1_554
C17 Ca1 Ca2 O7 -133.0(2) . 1_554
O16 Ca1 Ca2 O7 -20.8(2) 1_454 1_554
C58 Ca1 Ca2 O7 -29.4(2) 1_454 1_554
O17 Ca1 Ca2 O13 -108.95(16) 1_444 .
O15 Ca1 Ca2 O13 163.87(16) 1_454 .
O19 Ca1 Ca2 O13 -4.21(16) . .
O8 Ca1 Ca2 O13 -71.98(14) 1_544 .
O4 Ca1 Ca2 O13 76.57(14) . .
O5 Ca1 Ca2 O13 54.84(14) . .
C66 Ca1 Ca2 O13 -116.8(2) 1_444 .
C17 Ca1 Ca2 O13 65.59(14) . .
O16 Ca1 Ca2 O13 177.76(16) 1_454 .
C58 Ca1 Ca2 O13 169.15(15) 1_454 .
O17 Ca1 Ca2 O20' 146.4(9) 1_444 .
O15 Ca1 Ca2 O20' 59.2(9) 1_454 .
O19 Ca1 Ca2 O20' -108.9(9) . .
O8 Ca1 Ca2 O20' -176.6(9) 1_544 .
O4 Ca1 Ca2 O20' -28.1(9) . .
O5 Ca1 Ca2 O20' -49.8(9) . .
C66 Ca1 Ca2 O20' 138.6(9) 1_444 .
C17 Ca1 Ca2 O20' -39.1(9) . .
O16 Ca1 Ca2 O20' 73.1(9) 1_454 .
C58 Ca1 Ca2 O20' 64.5(9) 1_454 .
O17 Ca1 Ca2 O16 73.29(18) 1_444 1_454
O15 Ca1 Ca2 O16 -13.89(17) 1_454 1_454
O19 Ca1 Ca2 O16 178.03(17) . 1_454
O8 Ca1 Ca2 O16 110.26(15) 1_544 1_454
O4 Ca1 Ca2 O16 -101.19(15) . 1_454
O5 Ca1 Ca2 O16 -122.93(16) . 1_454
C66 Ca1 Ca2 O16 65.5(3) 1_444 1_454
C17 Ca1 Ca2 O16 -112.18(15) . 1_454
C58 Ca1 Ca2 O16 -8.61(16) 1_454 1_454
O17 Ca1 Ca2 O20 153.0(7) 1_444 .
O15 Ca1 Ca2 O20 65.8(7) 1_454 .
O19 Ca1 Ca2 O20 -102.3(7) . .
O8 Ca1 Ca2 O20 -170.0(7) 1_544 .
O4 Ca1 Ca2 O20 -21.5(7) . .
O5 Ca1 Ca2 O20 -43.2(7) . .
C66 Ca1 Ca2 O20 145.2(7) 1_444 .
C17 Ca1 Ca2 O20 -32.5(7) . .
O16 Ca1 Ca2 O20 79.7(7) 1_454 .
C58 Ca1 Ca2 O20 71.1(7) 1_454 .
O17 Ca1 Ca2 O5 -163.78(17) 1_444 .
O15 Ca1 Ca2 O5 109.03(16) 1_454 .
O19 Ca1 Ca2 O5 -59.04(16) . .
O8 Ca1 Ca2 O5 -126.81(14) 1_544 .
O4 Ca1 Ca2 O5 21.74(13) . .
C66 Ca1 Ca2 O5 -171.6(3) 1_444 .
C17 Ca1 Ca2 O5 10.75(13) . .
O16 Ca1 Ca2 O5 122.93(16) 1_454 .
C58 Ca1 Ca2 O5 114.32(15) 1_454 .
O17 Ca1 Ca2 O8 -36.97(16) 1_444 1_544
O15 Ca1 Ca2 O8 -124.16(16) 1_454 1_544
O19 Ca1 Ca2 O8 67.77(15) . 1_544
O4 Ca1 Ca2 O8 148.55(13) . 1_544
O5 Ca1 Ca2 O8 126.81(14) . 1_544
C66 Ca1 Ca2 O8 -44.8(3) 1_444 1_544
C17 Ca1 Ca2 O8 137.56(14) . 1_544
O16 Ca1 Ca2 O8 -110.26(15) 1_454 1_544
C58 Ca1 Ca2 O8 -118.87(15) 1_454 1_544
O17 Ca1 Ca2 O9 -23.78(14) 1_444 1_544
O15 Ca1 Ca2 O9 -110.96(14) 1_454 1_544
O19 Ca1 Ca2 O9 80.96(14) . 1_544
O8 Ca1 Ca2 O9 13.19(11) 1_544 1_544
O4 Ca1 Ca2 O9 161.74(11) . 1_544
O5 Ca1 Ca2 O9 140.00(12) . 1_544
C66 Ca1 Ca2 O9 -31.6(2) 1_444 1_544
C17 Ca1 Ca2 O9 150.75(12) . 1_544
O16 Ca1 Ca2 O9 -97.07(13) 1_454 1_544
C58 Ca1 Ca2 O9 -105.68(13) 1_454 1_544
O17 Ca1 Ca2 C33 -26.58(15) 1_444 1_544
O15 Ca1 Ca2 C33 -113.77(15) 1_454 1_544
O19 Ca1 Ca2 C33 78.16(15) . 1_544
O8 Ca1 Ca2 C33 10.39(12) 1_544 1_544
O4 Ca1 Ca2 C33 158.94(13) . 1_544
O5 Ca1 Ca2 C33 137.20(13) . 1_544
C66 Ca1 Ca2 C33 -34.4(2) 1_444 1_544
C17 Ca1 Ca2 C33 147.95(13) . 1_544
O16 Ca1 Ca2 C33 -99.87(14) 1_454 1_544
C58 Ca1 Ca2 C33 -108.48(13) 1_454 1_544
O17 Ca1 Ca2 Ca3 -31.35(13) 1_444 .
O15 Ca1 Ca2 Ca3 -118.53(13) 1_454 .
O19 Ca1 Ca2 Ca3 73.39(12) . .
O8 Ca1 Ca2 Ca3 5.62(10) 1_544 .
O4 Ca1 Ca2 Ca3 154.17(10) . .
O5 Ca1 Ca2 Ca3 132.43(10) . .
C66 Ca1 Ca2 Ca3 -39.2(2) 1_444 .
C17 Ca1 Ca2 Ca3 143.18(10) . .
O16 Ca1 Ca2 Ca3 -104.64(12) 1_454 .
C58 Ca1 Ca2 Ca3 -113.25(11) 1_454 .
O7 Ca2 Ca3 O14 109.47(19) 1_554 .
O13 Ca2 Ca3 O14 -9.84(14) . .
O20' Ca2 Ca3 O14 64.8(10) . .
O16 Ca2 Ca3 O14 -177.66(17) 1_454 .
O20 Ca2 Ca3 O14 57.0(8) . .
O5 Ca2 Ca3 O14 -66.25(15) . .
O8 Ca2 Ca3 O14 -114.07(13) 1_544 .
O9 Ca2 Ca3 O14 -131.88(16) 1_544 .
C33 Ca2 Ca3 O14 -122.92(14) 1_544 .
Ca1 Ca2 Ca3 O14 -117.77(11) . .
O7 Ca2 Ca3 O6 -2.5(2) 1_554 1_554
O13 Ca2 Ca3 O6 -121.78(17) . 1_554
O20' Ca2 Ca3 O6 -47.2(10) . 1_554
O16 Ca2 Ca3 O6 70.40(19) 1_454 1_554
O20 Ca2 Ca3 O6 -54.9(8) . 1_554
O5 Ca2 Ca3 O6 -178.19(17) . 1_554
O8 Ca2 Ca3 O6 133.99(15) 1_544 1_554
O9 Ca2 Ca3 O6 116.18(18) 1_544 1_554
C33 Ca2 Ca3 O6 125.15(16) 1_544 1_554
Ca1 Ca2 Ca3 O6 130.29(14) . 1_554
O7 Ca2 Ca3 O21 -179.2(2) 1_554 .
O13 Ca2 Ca3 O21 61.5(2) . .
O20' Ca2 Ca3 O21 136.1(10) . .
O16 Ca2 Ca3 O21 -106.3(2) 1_454 .
O20 Ca2 Ca3 O21 128.3(8) . .
O5 Ca2 Ca3 O21 5.1(2) . .
O8 Ca2 Ca3 O21 -42.8(2) 1_544 .
O9 Ca2 Ca3 O21 -60.6(2) 1_544 .
C33 Ca2 Ca3 O21 -51.6(2) 1_544 .
Ca1 Ca2 Ca3 O21 -46.5(2) . .
O7 Ca2 Ca3 O22 -73.1(2) 1_554 .
O13 Ca2 Ca3 O22 167.6(2) . .
O20' Ca2 Ca3 O22 -117.8(10) . .
O16 Ca2 Ca3 O22 -0.2(2) 1_454 .
O20 Ca2 Ca3 O22 -125.5(8) . .
O5 Ca2 Ca3 O22 111.2(2) . .
O8 Ca2 Ca3 O22 63.36(19) 1_544 .
O9 Ca2 Ca3 O22 45.6(2) 1_544 .
C33 Ca2 Ca3 O22 54.5(2) 1_544 .
Ca1 Ca2 Ca3 O22 59.66(18) . .
O7 Ca2 Ca3 O23 60.2(3) 1_554 .
O13 Ca2 Ca3 O23 -59.1(2) . .
O20' Ca2 Ca3 O23 15.5(10) . .
O16 Ca2 Ca3 O23 133.1(3) 1_454 .
O20 Ca2 Ca3 O23 7.8(9) . .
O5 Ca2 Ca3 O23 -115.5(2) . .
O8 Ca2 Ca3 O23 -163.3(2) 1_544 .
O9 Ca2 Ca3 O23 178.9(3) 1_544 .
C33 Ca2 Ca3 O23 -172.2(2) 1_544 .
Ca1 Ca2 Ca3 O23 -167.0(2) . .
O7 Ca2 Ca3 O9 -118.65(19) 1_554 1_544
O13 Ca2 Ca3 O9 122.04(15) . 1_544
O20' Ca2 Ca3 O9 -163.3(10) . 1_544
O16 Ca2 Ca3 O9 -45.78(17) 1_454 1_544
O20 Ca2 Ca3 O9 -171.1(8) . 1_544
O5 Ca2 Ca3 O9 65.63(15) . 1_544
O8 Ca2 Ca3 O9 17.80(13) 1_544 1_544
C33 Ca2 Ca3 O9 8.96(14) 1_544 1_544
Ca1 Ca2 Ca3 O9 14.11(11) . 1_544
O17 Ca1 O4 C17 164.3(3) 1_444 .
O15 Ca1 O4 C17 -109.2(3) 1_454 .
O19 Ca1 O4 C17 80.1(3) . .
O8 Ca1 O4 C17 4.4(3) 1_544 .
O5 Ca1 O4 C17 -5.3(2) . .
O18 Ca1 O4 C17 165.7(3) 1_444 .
C66 Ca1 O4 C17 163.8(3) 1_444 .
O16 Ca1 O4 C17 -61.9(3) 1_454 .
C58 Ca1 O4 C17 -86.4(3) 1_454 .
Ca2 Ca1 O4 C17 -22.7(3) . .
O7 Ca2 O5 C17 -4.3(8) 1_554 .
O13 Ca2 O5 C17 116.4(6) . .
O20' Ca2 O5 C17 24.4(11) . .
O16 Ca2 O5 C17 -69.1(6) 1_454 .
O20 Ca2 O5 C17 28.4(9) . .
O8 Ca2 O5 C17 -143.7(6) 1_544 .
O9 Ca2 O5 C17 -158.9(6) 1_544 .
C33 Ca2 O5 C17 -148.9(6) 1_544 .
Ca1 Ca2 O5 C17 -110.6(6) . .
Ca3 Ca2 O5 C17 166.3(6) . .
O7 Ca2 O5 Ca1 106.3(4) 1_554 .
O13 Ca2 O5 Ca1 -133.01(11) . .
O20' Ca2 O5 Ca1 135.0(9) . .
O16 Ca2 O5 Ca1 41.54(12) 1_454 .
O20 Ca2 O5 Ca1 139.0(7) . .
O8 Ca2 O5 Ca1 -33.04(9) 1_544 .
O9 Ca2 O5 Ca1 -48.26(13) 1_544 .
C33 Ca2 O5 Ca1 -38.26(11) 1_544 .
Ca3 Ca2 O5 Ca1 -83.11(12) . .
O17 Ca1 O5 C17 -151.8(4) 1_444 .
O15 Ca1 O5 C17 84.7(3) 1_454 .
O19 Ca1 O5 C17 -80.1(3) . .
O8 Ca1 O5 C17 -166.6(2) 1_544 .
O4 Ca1 O5 C17 5.3(2) . .
O18 Ca1 O5 C17 -9.3(3) 1_444 .
C66 Ca1 O5 C17 -37.1(6) 1_444 .
O16 Ca1 O5 C17 122.6(2) 1_454 .
C58 Ca1 O5 C17 102.6(3) 1_454 .
Ca2 Ca1 O5 C17 157.8(3) . .
O17 Ca1 O5 Ca2 50.5(5) 1_444 .
O15 Ca1 O5 Ca2 -73.05(16) 1_454 .
O19 Ca1 O5 Ca2 122.11(14) . .
O8 Ca1 O5 Ca2 35.62(9) 1_544 .
O4 Ca1 O5 Ca2 -152.44(17) . .
O18 Ca1 O5 Ca2 -167.05(17) 1_444 .
C66 Ca1 O5 Ca2 165.1(5) 1_444 .
C17 Ca1 O5 Ca2 -157.8(3) . .
O16 Ca1 O5 Ca2 -35.12(10) 1_454 .
C58 Ca1 O5 Ca2 -55.20(14) 1_454 .
O7 Ca2 O13 C50 -41.7(5) 1_554 .
O20' Ca2 O13 C50 -117.1(9) . .
O16 Ca2 O13 C50 133.8(6) 1_454 .
O20 Ca2 O13 C50 -122.5(7) . .
O5 Ca2 O13 C50 159.2(5) . .
O8 Ca2 O13 C50 87.0(5) 1_544 .
O9 Ca2 O13 C50 38.5(5) 1_544 .
C33 Ca2 O13 C50 61.8(5) 1_544 .
Ca1 Ca2 O13 C50 125.8(4) . .
Ca3 Ca2 O13 C50 11.2(4) . .
O6 Ca3 O14 C50 83.0(5) 1_554 .
O21 Ca3 O14 C50 -95.3(5) . .
O22 Ca3 O14 C50 -148.4(8) . .
O23 Ca3 O14 C50 171.8(5) . .
O9 Ca3 O14 C50 -4.8(5) 1_544 .
Ca2 Ca3 O14 C50 21.8(5) . .
O17 Ca1 O19 C68 160.8(7) 1_444 .
O15 Ca1 O19 C68 -96.3(9) 1_454 .
O8 Ca1 O19 C68 71.3(7) 1_544 .
O4 Ca1 O19 C68 -57.3(7) . .
O5 Ca1 O19 C68 -3.4(7) . .
O18 Ca1 O19 C68 -147.6(7) 1_444 .
C66 Ca1 O19 C68 -173.5(7) 1_444 .
C17 Ca1 O19 C68 -30.3(7) . .
O16 Ca1 O19 C68 32.7(8) 1_454 .
C58 Ca1 O19 C68 7.0(11) 1_454 .
Ca2 Ca1 O19 C68 30.7(7) . .
O14 Ca3 O21 C76 20.4(7) . .
O22 Ca3 O21 C76 -169.3(8) . .
O23 Ca3 O21 C76 106.3(8) . .
O9 Ca3 O21 C76 -70.7(7) 1_544 .
Ca2 Ca3 O21 C76 -39.1(8) . .
C6 C1 C2 C3 -3.1(5) . .
C10 C1 C2 C3 174.3(3) . .
C6 C1 C2 C7 177.8(3) . .
C10 C1 C2 C7 -4.8(5) . .
C1 C2 C3 C4 5.8(5) . .
C7 C2 C3 C4 -175.1(3) . .
C1 C2 C3 C18 -176.0(3) . .
C7 C2 C3 C18 3.1(5) . .
C2 C3 C4 C5 -3.3(5) . .
C18 C3 C4 C5 178.5(3) . .
C2 C3 C4 C8 176.7(3) . .
C18 C3 C4 C8 -1.5(5) . .
C3 C4 C5 C6 -1.9(5) . .
C8 C4 C5 C6 178.1(3) . .
C3 C4 C5 C26 175.5(3) . .
C8 C4 C5 C26 -4.5(5) . .
C4 C5 C6 C1 4.5(5) . .
C26 C5 C6 C1 -172.9(3) . .
C4 C5 C6 C9 -175.3(3) . .
C26 C5 C6 C9 7.4(5) . .
C2 C1 C6 C5 -1.9(5) . .
C10 C1 C6 C5 -179.2(3) . .
C2 C1 C6 C9 177.8(3) . .
C10 C1 C6 C9 0.5(5) . .
C11 O1 C10 C1 153.8(4) . .
C2 C1 C10 O1 -88.4(4) . .
C6 C1 C10 O1 89.0(4) . .
C10 O1 C11 C16 -0.6(7) . .
C10 O1 C11 C12 179.9(4) . .
C16 C11 C12 C13 -1.3(7) . .
O1 C11 C12 C13 178.2(4) . .
C11 C12 C13 C14 1.6(7) . .
C12 C13 C14 C15 -0.6(7) . .
C12 C13 C14 C17 179.3(4) . .
C13 C14 C15 C16 -0.6(7) . .
C17 C14 C15 C16 179.4(5) . .
O1 C11 C16 C15 -179.3(4) . .
C12 C11 C16 C15 0.1(7) . .
C14 C15 C16 C11 0.9(8) . .
Ca2 O5 C17 O4 102.1(7) . .
Ca1 O5 C17 O4 -9.7(4) . .
Ca2 O5 C17 C14 -78.6(7) . .
Ca1 O5 C17 C14 169.6(4) . .
Ca2 O5 C17 Ca1 111.8(6) . .
Ca1 O4 C17 O5 9.9(5) . .
Ca1 O4 C17 C14 -169.5(4) . .
C13 C14 C17 O5 0.5(6) . .
C15 C14 C17 O5 -179.5(4) . .
C13 C14 C17 O4 179.9(4) . .
C15 C14 C17 O4 -0.2(7) . .
O17 Ca1 C17 O5 146.6(5) 1_444 .
O15 Ca1 C17 O5 -99.0(3) 1_454 .
O19 Ca1 C17 O5 94.8(3) . .
O8 Ca1 C17 O5 13.1(2) 1_544 .
O4 Ca1 C17 O5 -170.5(4) . .
O18 Ca1 C17 O5 173.7(2) 1_444 .
C66 Ca1 C17 O5 166.1(2) 1_444 .
O16 Ca1 C17 O5 -52.0(2) 1_454 .
C58 Ca1 C17 O5 -76.2(3) 1_454 .
Ca2 Ca1 C17 O5 -15.58(19) . .
O17 Ca1 C17 O4 -42.9(7) 1_444 .
O15 Ca1 C17 O4 71.5(3) 1_454 .
O19 Ca1 C17 O4 -94.7(3) . .
O8 Ca1 C17 O4 -176.4(3) 1_544 .
O5 Ca1 C17 O4 170.5(4) . .
O18 Ca1 C17 O4 -15.9(3) 1_444 .
C66 Ca1 C17 O4 -23.4(4) 1_444 .
O16 Ca1 C17 O4 118.5(3) 1_454 .
C58 Ca1 C17 O4 94.3(3) 1_454 .
Ca2 Ca1 C17 O4 154.9(3) . .
C19 O2 C18 C3 178.4(4) . .
C4 C3 C18 O2 91.3(4) . .
C2 C3 C18 O2 -86.9(4) . .
C18 O2 C19 C24 -2.2(6) . .
C18 O2 C19 C20 178.0(4) . .
C24 C19 C20 C21 -1.8(7) . .
O2 C19 C20 C21 178.0(5) . .
C19 C20 C21 C22 1.4(9) . .
C20 C21 C22 C23 -0.1(8) . .
C20 C21 C22 C25 176.8(5) . .
C21 C22 C23 C24 -0.9(8) . .
C25 C22 C23 C24 -177.9(5) . .
O2 C19 C24 C23 -178.9(4) . .
C20 C19 C24 C23 0.8(7) . .
C22 C23 C24 C19 0.5(8) . .
Ca2 O7 C25 O6 -6.9(13) 1_556 .
Ca2 O7 C25 C22 171.1(6) 1_556 .
Ca3 O6 C25 O7 -0.2(11) 1_556 .
Ca3 O6 C25 C22 -178.3(4) 1_556 .
C21 C22 C25 O7 2.7(9) . .
C23 C22 C25 O7 179.5(5) . .
C21 C22 C25 O6 -179.2(6) . .
C23 C22 C25 O6 -2.3(8) . .
C27 O3 C26 C5 -177.1(3) . .
C6 C5 C26 O3 107.9(4) . .
C4 C5 C26 O3 -69.5(4) . .
C26 O3 C27 C32 -0.2(6) . .
C26 O3 C27 C28 178.2(3) . .
O3 C27 C28 C29 -176.8(4) . .
C32 C27 C28 C29 1.6(7) . .
C27 C28 C29 C30 -1.0(7) . .
C28 C29 C30 C31 -0.5(6) . .
C28 C29 C30 C33 176.7(4) . .
C29 C30 C31 C32 1.5(7) . .
C33 C30 C31 C32 -175.7(5) . .
C30 C31 C32 C27 -0.9(8) . .
O3 C27 C32 C31 177.6(5) . .
C28 C27 C32 C31 -0.7(7) . .
Ca3 O9 C33 O8 134.6(4) 1_566 .
Ca2 O9 C33 O8 -9.2(4) 1_566 .
Ca3 O9 C33 C30 -44.5(7) 1_566 .
Ca2 O9 C33 C30 171.7(3) 1_566 .
Ca3 O9 C33 Ca2 143.8(5) 1_566 1_566
Ca1 O8 C33 O9 123.0(5) 1_566 .
Ca2 O8 C33 O9 9.4(4) 1_566 .
Ca1 O8 C33 C30 -57.9(7) 1_566 .
Ca2 O8 C33 C30 -171.5(3) 1_566 .
Ca1 O8 C33 Ca2 113.6(6) 1_566 1_566
C29 C30 C33 O9 170.3(4) . .
C31 C30 C33 O9 -12.7(6) . .
C29 C30 C33 O8 -8.9(6) . .
C31 C30 C33 O8 168.2(4) . .
C39 C34 C35 C36 7.1(5) . .
C43 C34 C35 C36 -169.9(3) . .
C39 C34 C35 C40 -172.6(3) . .
C43 C34 C35 C40 10.3(5) . .
C34 C35 C36 C37 -4.4(5) . .
C40 C35 C36 C37 175.4(3) . .
C34 C35 C36 C51 174.8(3) . .
C40 C35 C36 C51 -5.5(5) . .
C35 C36 C37 C38 -2.1(5) . .
C51 C36 C37 C38 178.7(3) . .
C35 C36 C37 C41 176.5(3) . .
C51 C36 C37 C41 -2.6(5) . .
C36 C37 C38 C39 6.0(5) . .
C41 C37 C38 C39 -172.6(3) . .
C36 C37 C38 C59 -170.5(3) . .
C41 C37 C38 C59 10.9(5) . .
C37 C38 C39 C34 -3.3(5) . .
C59 C38 C39 C34 173.1(3) . .
C37 C38 C39 C42 177.5(3) . .
C59 C38 C39 C42 -6.1(5) . .
C35 C34 C39 C38 -3.3(5) . .
C43 C34 C39 C38 173.8(3) . .
C35 C34 C39 C42 175.9(3) . .
C43 C34 C39 C42 -7.0(5) . .
C44 O10 C43 C34 -179.6(3) . .
C35 C34 C43 O10 -100.1(4) . .
C39 C34 C43 O10 82.8(4) . .
C43 O10 C44 C49 0.5(6) . .
C43 O10 C44 C45 179.7(4) . .
C49 C44 C45 C46 -1.6(8) . .
O10 C44 C45 C46 179.2(5) . .
C44 C45 C46 C47 0.2(8) . .
C45 C46 C47 C48 2.0(8) . .
C45 C46 C47 C50 -178.8(5) . .
C46 C47 C48 C49 -2.7(7) . .
C50 C47 C48 C49 178.0(4) . .
O10 C44 C49 C48 -180.0(4) . .
C45 C44 C49 C48 0.9(7) . .
C47 C48 C49 C44 1.3(7) . .
Ca2 O13 C50 O14 -3.0(8) . .
Ca2 O13 C50 C47 178.3(3) . .
Ca3 O14 C50 O13 -23.2(8) . .
Ca3 O14 C50 C47 155.5(4) . .
C48 C47 C50 O13 4.1(6) . .
C46 C47 C50 O13 -175.1(4) . .
C48 C47 C50 O14 -174.6(4) . .
C46 C47 C50 O14 6.1(6) . .
C52 O11 C51 C36 168.2(4) . .
C37 C36 C51 O11 -67.8(5) . .
C35 C36 C51 O11 113.0(4) . .
C51 O11 C52 C53 -163.5(5) . .
C51 O11 C52 C57 17.8(7) . .
O11 C52 C53 C54 -179.9(5) . .
C57 C52 C53 C54 -1.1(8) . .
C52 C53 C54 C55 -0.3(8) . .
C53 C54 C55 C56 0.8(8) . .
C53 C54 C55 C58 -179.1(5) . .
C54 C55 C56 C57 0.2(10) . .
C58 C55 C56 C57 -179.9(6) . .
C55 C56 C57 C52 -1.6(11) . .
C53 C52 C57 C56 2.0(10) . .
O11 C52 C57 C56 -179.3(6) . .
Ca1 O15 C58 O16 -0.3(7) 1_656 .
Ca1 O15 C58 C55 -179.6(4) 1_656 .
Ca2 O16 C58 O15 -65.3(14) 1_656 .
Ca1 O16 C58 O15 0.3(6) 1_656 .
Ca2 O16 C58 C55 114.0(11) 1_656 .
Ca1 O16 C58 C55 179.6(4) 1_656 .
Ca2 O16 C58 Ca1 -65.6(11) 1_656 1_656
C56 C55 C58 O15 3.9(8) . .
C54 C55 C58 O15 -176.2(5) . .
C56 C55 C58 O16 -175.4(5) . .
C54 C55 C58 O16 4.5(7) . .
C60 O12 C59 C38 178.1(4) . .
C39 C38 C59 O12 97.0(4) . .
C37 C38 C59 O12 -86.5(4) . .
C59 O12 C60 C65 -174.3(5) . .
C59 O12 C60 C61 2.3(7) . .
C65 C60 C61 C62 -4.3(10) . .
O12 C60 C61 C62 179.1(6) . .
C60 C61 C62 C63 -0.9(11) . .
C61 C62 C63 C64 5.2(10) . .
C61 C62 C63 C66 179.9(6) . .
C62 C63 C64 C65 -4.6(11) . .
C66 C63 C64 C65 -179.0(6) . .
C61 C60 C65 C64 5.0(10) . .
O12 C60 C65 C64 -178.3(6) . .
C63 C64 C65 C60 -0.6(12) . .
Ca1 O18 C66 O17 -5.1(5) 1_666 .
Ca1 O18 C66 C63 176.8(4) 1_666 .
Ca1 O17 C66 O18 5.6(6) 1_666 .
Ca1 O17 C66 C63 -176.2(4) 1_666 .
C62 C63 C66 O18 -177.7(5) . .
C64 C63 C66 O18 -3.3(8) . .
C62 C63 C66 O17 4.1(7) . .
C64 C63 C66 O17 178.5(6) . .
C70 N1 C68 O19 177.9(6) . .
C69 N1 C68 O19 -2.0(6) . .
C70 N1 C68 C67 -2.2(6) . .
C69 N1 C68 C67 178.0(6) . .
Ca1 O19 C68 N1 112.8(6) . .
Ca1 O19 C68 C67 -67.2(6) . .
N2 C72 O20 Ca2 119(3) . .
C71 C72 O20 Ca2 -61(3) . .
O7 Ca2 O20 C72 -47(3) 1_554 .
O13 Ca2 O20 C72 56(3) . .
O20' Ca2 O20 C72 -70(11) . .
O16 Ca2 O20 C72 -136(3) 1_454 .
O5 Ca2 O20 C72 146(3) . .
O8 Ca2 O20 C72 161(2) 1_544 .
O9 Ca2 O20 C72 -16(5) 1_544 .
Ca1 Ca2 O20 C72 174(3) . .
Ca3 Ca2 O20 C72 -1(4) . .
O20 C72 N2 C74 177.3(15) . .
C71 C72 N2 C74 -2.6(15) . .
O20 C72 N2 C73 -2.6(14) . .
C71 C72 N2 C73 177.5(14) . .
N2' C72' O20' Ca2 -120(7) . .
C71' C72' O20' Ca2 60(7) . .
O7 Ca2 O20' C72' 17(8) 1_554 .
O13 Ca2 O20' C72' 120(8) . .
O16 Ca2 O20' C72' -72(8) 1_454 .
O20 Ca2 O20' C72' 173(20) . .
O5 Ca2 O20' C72' -151(8) . .
O8 Ca2 O20' C72' -125(7) 1_544 .
O9 Ca2 O20' C72' 36(9) 1_544 .
Ca1 Ca2 O20' C72' -120(8) . .
Ca3 Ca2 O20' C72' 58(8) . .
O20' C72' N2' C74' 179(2) . .
C71' C72' N2' C74' -1(2) . .
O20' C72' N2' C73' -1(2) . .
C71' C72' N2' C73' 179(2) . .
C77 N3 C76 C75 -177.6(6) . .
C78 N3 C76 C75 2.6(6) . .
C77 N3 C76 O21 2.5(6) . .
C78 N3 C76 O21 -177.4(6) . .
Ca3 O21 C76 N3 -107.1(6) . .
Ca3 O21 C76 C75 72.9(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.094 -0.147 0.347 2049 203 ' '
