#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:10:25 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/69/7226973.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_7226973
loop_
_publ_author_name
'Vishnoi, Pratap'
'Kaleeswaran, D.'
'Kalita, Alok Ch.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Dependence of the SBU length on the size of metal ions in alkaline earth
 MOFs derived from a flexible C3-symmetric tricarboxylic acid
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9130
_journal_paper_doi               10.1039/C6CE01821A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C72 H79 Ca4 Cl N2 O26'
_chemical_formula_sum            'C72 H79 Ca4 Cl N2 O26'
_chemical_formula_weight         1584.14
_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
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                118.19(3)
_cell_angle_beta                 95.92(7)
_cell_angle_gamma                103.52(5)
_cell_formula_units_Z            2
_cell_length_a                   15.547(6)
_cell_length_b                   20.203(10)
_cell_length_c                   20.451(12)
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.40
_cell_volume                     5331(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0022(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         18561
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3812
_refine_ls_wR_factor_ref         0.4188
_reflns_number_gt                8716
_reflns_number_total             18561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01821a2.cif
_cod_data_source_block           Ca-TCMTB
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

 Adding full bibliography for 7226972--7226975.cif.
;
_cod_original_cell_volume        5331(5)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7226973
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
Ca1 Ca 0.14348(10) 0.12290(8) 0.75551(9) 0.0421(4) Uani 1 1 d .
Ca2 Ca -0.09012(11) 0.18249(10) 0.80093(11) 0.0587(5) Uani 1 1 d .
Ca3 Ca 0.32898(11) 0.17463(9) -0.08960(9) 0.0487(4) Uani 1 1 d .
Ca4 Ca 0.52844(17) 1.14350(16) 0.84886(15) 0.0965(8) Uani 1 1 d .
Cl1 Cl 0.0319(16) -0.0481(13) 0.8792(8) 0.86(3) Uani 1 1 d .
O1 O -0.2967(3) -0.3053(3) 0.6346(3) 0.0489(13) Uani 1 1 d .
O2 O -0.1015(5) 0.0534(4) 0.7272(5) 0.094(2) Uani 1 1 d .
O3 O 0.0191(5) 0.0104(3) 0.7146(4) 0.081(2) Uani 1 1 d .
O4 O -0.4157(3) -0.6648(3) 0.3337(3) 0.0568(14) Uani 1 1 d .
O5 O -0.3951(5) -0.8296(5) -0.0164(4) 0.099(2) Uani 1 1 d .
O6 O -0.5204(4) -0.7970(4) -0.0277(3) 0.0673(16) Uani 1 1 d U
O7 O -0.5185(3) -0.6144(3) 0.6406(4) 0.0583(15) Uani 1 1 d .
O8 O -0.7113(3) -0.7756(3) 0.8154(3) 0.0514(13) Uani 1 1 d .
O9 O -0.5703(4) -0.7823(3) 0.8427(4) 0.0614(15) Uani 1 1 d .
O10 O 0.0963(3) 0.3648(3) 0.5104(3) 0.0522(14) Uani 1 1 d .
O11 O -0.0323(4) 0.2269(4) 0.7240(4) 0.0763(19) Uani 1 1 d .
O12 O 0.0896(4) 0.1875(3) 0.7017(4) 0.0651(16) Uani 1 1 d .
O13 O 0.1035(3) 0.3567(3) 0.2261(3) 0.0462(12) Uani 1 1 d .
O14 O 0.0601(4) 0.2019(3) -0.1389(3) 0.0511(13) Uani 1 1 d .
O15 O 0.1720(3) 0.1642(3) -0.1058(3) 0.0490(12) Uani 1 1 d .
O16 O 0.1863(3) 0.6996(3) 0.5306(3) 0.0569(15) Uani 1 1 d .
O17 O 0.2430(4) 1.0572(3) 0.7844(3) 0.0552(14) Uani 1 1 d .
O18 O 0.3782(4) 1.0511(3) 0.8228(4) 0.0716(18) Uani 1 1 d .
O19 O 0.3491(4) 0.3073(3) 0.0041(4) 0.0727(17) Uani 1 1 d DU
O20 O 0.2944(4) 0.1094(3) -0.0199(4) 0.0657(16) Uani 1 1 d DU
O21 O -0.0946(8) 0.3122(5) 0.8869(5) 0.145(4) Uani 1 1 d .
O22 O -0.1523(5) 0.1411(5) 0.8858(5) 0.114(3) Uani 1 1 d .
O23 O -0.2399(5) 0.1606(6) 0.7379(6) 0.138(4) Uani 1 1 d .
O24 O 0.1832(5) 0.0641(4) 0.6368(4) 0.0805(19) Uani 1 1 d .
O25 O 0.5103(9) 1.0923(8) 0.7132(9) 0.195(5) Uani 1 1 d U
O26 O 0.6527(7) 1.2526(7) 0.8749(8) 0.169(4) Uani 1 1 d U
N1 N 0.4135(10) 0.4425(6) 0.0746(8) 0.146(5) Uani 1 1 d DU
N2 N 0.3355(9) 0.0496(8) 0.0447(9) 0.140(5) Uani 1 1 d DU
C1 C -0.3346(4) -0.4506(4) 0.5715(4) 0.0419(16) Uani 1 1 d .
C2 C -0.3721(5) -0.4937(5) 0.4922(4) 0.0476(18) Uani 1 1 d .
C3 C -0.4313(4) -0.5731(4) 0.4580(4) 0.0416(17) Uani 1 1 d .
C4 C -0.4498(4) -0.6091(4) 0.5007(4) 0.0392(16) Uani 1 1 d .
C5 C -0.4117(4) -0.5647(4) 0.5817(4) 0.0388(16) Uani 1 1 d .
C6 C -0.3601(4) -0.4850(4) 0.6165(4) 0.0433(18) Uani 1 1 d .
C7 C -0.3320(5) -0.4336(5) 0.7048(5) 0.054(2) Uani 1 1 d .
H7A H -0.2954 -0.3795 0.7206 0.081 Uiso 1 1 calc R
H7B H -0.2959 -0.4563 0.7256 0.081 Uiso 1 1 calc R
H7C H -0.3869 -0.4323 0.7244 0.081 Uiso 1 1 calc R
C8 C -0.3471(5) -0.4541(5) 0.4456(5) 0.058(2) Uani 1 1 d .
H8A H -0.3780 -0.4915 0.3914 0.087 Uiso 1 1 calc R
H8B H -0.2808 -0.4386 0.4518 0.087 Uiso 1 1 calc R
H8C H -0.3665 -0.4070 0.4639 0.087 Uiso 1 1 calc R
C9 C -0.5055(5) -0.6981(5) 0.4614(5) 0.058(2) Uani 1 1 d .
H9A H -0.5131 -0.7125 0.5005 0.087 Uiso 1 1 calc R
H9B H -0.4730 -0.7300 0.4271 0.087 Uiso 1 1 calc R
H9C H -0.5656 -0.7083 0.4318 0.087 Uiso 1 1 calc R
C10 C -0.2587(4) -0.3717(4) 0.6083(5) 0.0459(18) Uani 1 1 d .
H10A H -0.2164 -0.3648 0.6524 0.055 Uiso 1 1 calc R
H10B H -0.2235 -0.3713 0.5707 0.055 Uiso 1 1 calc R
C11 C -0.2369(5) -0.2340(4) 0.6512(5) 0.0494(19) Uani 1 1 d .
C12 C -0.2677(6) -0.1699(5) 0.6843(6) 0.071(3) Uani 1 1 d .
H12 H -0.3262 -0.1771 0.6949 0.085 Uiso 1 1 calc R
C13 C -0.2142(6) -0.0937(5) 0.7029(6) 0.067(2) Uani 1 1 d .
H13 H -0.2387 -0.0511 0.7217 0.080 Uiso 1 1 calc R
C14 C -0.1222(5) -0.0805(4) 0.6934(5) 0.052(2) Uani 1 1 d .
C15 C -0.0922(5) -0.1465(5) 0.6623(5) 0.054(2) Uani 1 1 d .
H15 H -0.0325 -0.1397 0.6542 0.065 Uiso 1 1 calc R
C16 C -0.1469(5) -0.2222(4) 0.6424(5) 0.055(2) Uani 1 1 d .
H16 H -0.1234 -0.2653 0.6232 0.066 Uiso 1 1 calc R
C17 C -0.0650(7) 0.0012(5) 0.7160(6) 0.074(3) Uani 1 1 d .
C18 C -0.4731(5) -0.6195(5) 0.3717(5) 0.054(2) Uani 1 1 d .
H18A H -0.5354 -0.6556 0.3597 0.065 Uiso 1 1 calc R
H18B H -0.4776 -0.5824 0.3538 0.065 Uiso 1 1 calc R
C19 C -0.4335(5) -0.7000(5) 0.2549(5) 0.057(2) Uani 1 1 d .
C20 C -0.3732(7) -0.7391(6) 0.2195(7) 0.079(3) Uani 1 1 d .
H20 H -0.3273 -0.7441 0.2497 0.095 Uiso 1 1 calc R
C21 C -0.3784(6) -0.7702(6) 0.1432(6) 0.081(3) Uani 1 1 d .
H21 H -0.3352 -0.7949 0.1218 0.097 Uiso 1 1 calc R
C22 C -0.4456(5) -0.7663(5) 0.0960(5) 0.066(2) Uani 1 1 d .
C23 C -0.5099(6) -0.7296(5) 0.1319(5) 0.067(2) Uani 1 1 d .
H23 H -0.5582 -0.7270 0.1018 0.081 Uiso 1 1 calc R
C24 C -0.5024(4) -0.6976(5) 0.2109(5) 0.054(2) Uani 1 1 d .
H24 H -0.5460 -0.6743 0.2334 0.065 Uiso 1 1 calc R
C25 C -0.4580(6) -0.8017(5) 0.0119(6) 0.067(2) Uani 1 1 d U
C26 C -0.4250(5) -0.6036(5) 0.6303(5) 0.054(2) Uani 1 1 d .
H26A H -0.4148 -0.6556 0.6044 0.065 Uiso 1 1 calc R
H26B H -0.3803 -0.5696 0.6808 0.065 Uiso 1 1 calc R
C27 C -0.5403(5) -0.6525(4) 0.6808(4) 0.0459(17) Uani 1 1 d .
C28 C -0.4809(5) -0.6795(5) 0.7100(6) 0.067(3) Uani 1 1 d .
H28 H -0.4218 -0.6754 0.7006 0.081 Uiso 1 1 calc R
C29 C -0.5104(5) -0.7134(4) 0.7545(5) 0.052(2) Uani 1 1 d .
H29 H -0.4693 -0.7282 0.7784 0.063 Uiso 1 1 calc R
C30 C -0.5991(5) -0.7246(4) 0.7626(5) 0.0487(19) Uani 1 1 d .
C31 C -0.6594(5) -0.7024(5) 0.7297(5) 0.058(2) Uani 1 1 d .
H31 H -0.7200 -0.7098 0.7359 0.070 Uiso 1 1 calc R
C32 C -0.6294(5) -0.6685(5) 0.6865(5) 0.0497(19) Uani 1 1 d .
H32 H -0.6718 -0.6563 0.6606 0.060 Uiso 1 1 calc R
C33 C -0.6287(5) -0.7646(4) 0.8098(4) 0.0482(19) Uani 1 1 d .
C34 C 0.0760(4) 0.4455(4) 0.4574(4) 0.0389(15) Uani 1 1 d .
C35 C 0.0488(4) 0.4098(4) 0.3786(4) 0.0398(16) Uani 1 1 d .
C36 C 0.0811(4) 0.4520(4) 0.3410(4) 0.0389(16) Uani 1 1 d .
C37 C 0.1462(5) 0.5305(4) 0.3859(5) 0.0464(19) Uani 1 1 d .
C38 C 0.1766(5) 0.5645(4) 0.4648(5) 0.0455(18) Uani 1 1 d .
C39 C 0.1422(4) 0.5223(4) 0.5016(4) 0.0410(16) Uani 1 1 d .
C40 C -0.0181(5) 0.3236(4) 0.3289(5) 0.058(2) Uani 1 1 d .
H40A H -0.0289 0.3078 0.2747 0.086 Uiso 1 1 calc R
H40B H -0.0762 0.3208 0.3438 0.086 Uiso 1 1 calc R
H40C H 0.0085 0.2877 0.3368 0.086 Uiso 1 1 calc R
C41 C 0.1760(6) 0.5743(4) 0.3432(5) 0.056(2) Uani 1 1 d .
H41A H 0.2198 0.6271 0.3797 0.084 Uiso 1 1 calc R
H41B H 0.1224 0.5798 0.3190 0.084 Uiso 1 1 calc R
H41C H 0.2047 0.5440 0.3038 0.084 Uiso 1 1 calc R
C42 C 0.1762(5) 0.5617(4) 0.5882(4) 0.0518(19) Uani 1 1 d .
H42A H 0.2218 0.6138 0.6086 0.078 Uiso 1 1 calc R
H42B H 0.2040 0.5284 0.5998 0.078 Uiso 1 1 calc R
H42C H 0.1248 0.5681 0.6119 0.078 Uiso 1 1 calc R
C43 C 0.0341(5) 0.4056(4) 0.4992(5) 0.0494(19) Uani 1 1 d .
H43A H 0.0283 0.4456 0.5492 0.059 Uiso 1 1 calc R
H43B H -0.0273 0.3670 0.4684 0.059 Uiso 1 1 calc R
C44 C 0.0762(5) 0.3319(4) 0.5565(5) 0.0453(18) Uani 1 1 d .
C45 C 0.0060(5) 0.3373(5) 0.5917(5) 0.0515(19) Uani 1 1 d .
H45 H -0.0340 0.3643 0.5859 0.062 Uiso 1 1 calc R
C46 C -0.0062(5) 0.3021(5) 0.6369(4) 0.0498(18) Uani 1 1 d .
H46 H -0.0533 0.3081 0.6632 0.060 Uiso 1 1 calc R
C47 C 0.0470(4) 0.2599(4) 0.6445(4) 0.0400(16) Uani 1 1 d .
C48 C 0.1188(5) 0.2531(5) 0.6056(5) 0.053(2) Uani 1 1 d .
H48 H 0.1569 0.2241 0.6100 0.064 Uiso 1 1 calc R
C49 C 0.1337(5) 0.2885(5) 0.5614(5) 0.052(2) Uani 1 1 d .
H49 H 0.1811 0.2835 0.5354 0.063 Uiso 1 1 calc R
C50 C 0.0335(5) 0.2210(5) 0.6935(5) 0.0487(18) Uani 1 1 d .
C51 C 0.0519(6) 0.4109(5) 0.2549(4) 0.0523(19) Uani 1 1 d .
H51A H -0.0145 0.3816 0.2361 0.063 Uiso 1 1 calc R
H51B H 0.0655 0.4500 0.2380 0.063 Uiso 1 1 calc R
C52 C 0.1000(5) 0.3203(4) 0.1481(4) 0.0455(18) Uani 1 1 d .
C53 C 0.1541(5) 0.2699(4) 0.1238(5) 0.0510(19) Uani 1 1 d .
H53 H 0.1877 0.2626 0.1599 0.061 Uiso 1 1 calc R
C54 C 0.1587(5) 0.2314(4) 0.0491(5) 0.0522(19) Uani 1 1 d .
H54 H 0.1960 0.1983 0.0340 0.063 Uiso 1 1 calc R
C55 C 0.1058(5) 0.2411(4) -0.0087(5) 0.0504(19) Uani 1 1 d .
C56 C 0.0543(5) 0.2910(4) 0.0164(5) 0.054(2) Uani 1 1 d .
H56 H 0.0216 0.2999 -0.0190 0.065 Uiso 1 1 calc R
C57 C 0.0487(6) 0.3303(5) 0.0951(5) 0.059(2) Uani 1 1 d .
H57 H 0.0105 0.3626 0.1107 0.071 Uiso 1 1 calc R
C58 C 0.1119(5) 0.2012(4) -0.0899(5) 0.0472(18) Uani 1 1 d .
C59 C 0.2433(5) 0.6475(4) 0.5106(5) 0.0486(19) Uani 1 1 d .
H59A H 0.2815 0.6558 0.5574 0.058 Uiso 1 1 calc R
H59B H 0.2837 0.6578 0.4798 0.058 Uiso 1 1 calc R
C60 C 0.2199(5) 0.7768(4) 0.5917(5) 0.054(2) Uani 1 1 d .
C61 C 0.1604(5) 0.8210(4) 0.6023(5) 0.057(2) Uani 1 1 d .
H61 H 0.1024 0.7973 0.5669 0.068 Uiso 1 1 calc R
C62 C 0.1828(6) 0.8982(4) 0.6625(5) 0.059(2) Uani 1 1 d .
H62 H 0.1400 0.9262 0.6707 0.071 Uiso 1 1 calc R
C63 C 0.2722(6) 0.9340(5) 0.7116(5) 0.057(2) Uani 1 1 d .
C64 C 0.3354(6) 0.8935(4) 0.6998(5) 0.057(2) Uani 1 1 d .
H64 H 0.3956 0.9193 0.7322 0.068 Uiso 1 1 calc R
C65 C 0.3095(6) 0.8132(5) 0.6391(5) 0.065(2) Uani 1 1 d .
H65 H 0.3518 0.7847 0.6306 0.078 Uiso 1 1 calc R
C66 C 0.2992(6) 1.0199(4) 0.7766(5) 0.0517(19) Uani 1 1 d .
C67 C 0.3323(12) 0.4545(8) 0.1051(11) 0.167(7) Uani 1 1 d D
H67A H 0.3434 0.5113 0.1391 0.251 Uiso 1 1 calc R
H67B H 0.3211 0.4273 0.1339 0.251 Uiso 1 1 calc R
H67C H 0.2789 0.4328 0.0625 0.251 Uiso 1 1 calc R
C68 C 0.4896(14) 0.5127(10) 0.0880(14) 0.284(15) Uani 1 1 d DU
H68A H 0.5031 0.5558 0.1413 0.426 Uiso 1 1 calc R
H68B H 0.4709 0.5306 0.0535 0.426 Uiso 1 1 calc R
H68C H 0.5442 0.4973 0.0780 0.426 Uiso 1 1 calc R
C69 C 0.4163(8) 0.3698(7) 0.0252(8) 0.115(4) Uani 1 1 d DU
H69 H 0.4689 0.3647 0.0058 0.138 Uiso 1 1 calc R
C70 C 0.3318(8) 0.0663(7) -0.0057(8) 0.101(3) Uani 1 1 d DU
H70 H 0.3642 0.0416 -0.0423 0.122 Uiso 1 1 calc R
C71 C 0.383(2) -0.0001(17) 0.0595(16) 0.32(2) Uani 1 1 d D
H71A H 0.3684 -0.0027 0.1039 0.484 Uiso 1 1 calc R
H71B H 0.4494 0.0237 0.0701 0.484 Uiso 1 1 calc R
H71C H 0.3632 -0.0537 0.0144 0.484 Uiso 1 1 calc R
C72 C 0.3085(17) 0.0977(14) 0.1158(11) 0.216(11) Uani 1 1 d D
H72A H 0.3142 0.0766 0.1498 0.325 Uiso 1 1 calc R
H72B H 0.2451 0.0954 0.1025 0.325 Uiso 1 1 calc R
H72C H 0.3485 0.1529 0.1419 0.325 Uiso 1 1 calc R
H22A H -0.1960 0.1373 0.9073 0.080 Uiso 1 1 d .
H22B H -0.1481 0.1847 0.8835 0.080 Uiso 1 1 d .
H21A H -0.0883 0.3557 0.9293 0.120 Uiso 1 1 d .
H21B H -0.1067 0.3224 0.8512 0.120 Uiso 1 1 d .
H24A H 0.1749 0.0223 0.5928 0.080 Uiso 1 1 d .
H24B H 0.2195 0.1026 0.6343 0.080 Uiso 1 1 d .
H26C H 0.6848 1.3045 0.8999 0.080 Uiso 1 1 d .
H23A H -0.2859 0.1370 0.7507 0.120 Uiso 1 1 d .
H23B H -0.2478 0.1238 0.6898 0.120 Uiso 1 1 d .
H25A H 0.5016 1.0963 0.6698 0.120 Uiso 1 1 d .
H25B H 0.4617 1.0544 0.7017 0.120 Uiso 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
O12 Ca1 O3 103.4(2) . .
O12 Ca1 O24 80.3(2) . .
O3 Ca1 O24 91.9(3) . .
O12 Ca1 O8 91.8(2) . 1_665
O3 Ca1 O8 164.7(2) . 1_665
O24 Ca1 O8 91.6(2) . 1_665
O12 Ca1 O17 158.1(2) . 1_545
O3 Ca1 O17 88.8(2) . 1_545
O24 Ca1 O17 81.3(2) . 1_545
O8 Ca1 O17 77.00(18) 1_665 1_545
O12 Ca1 O15 126.1(2) . 1_556
O3 Ca1 O15 95.2(2) . 1_556
O24 Ca1 O15 149.7(2) . 1_556
O8 Ca1 O15 74.64(19) 1_665 1_556
O17 Ca1 O15 69.44(18) 1_545 1_556
O12 Ca1 O14 80.29(19) . 1_556
O3 Ca1 O14 86.6(2) . 1_556
O24 Ca1 O14 159.6(2) . 1_556
O8 Ca1 O14 95.25(18) 1_665 1_556
O17 Ca1 O14 118.99(18) 1_545 1_556
O15 Ca1 O14 50.59(16) 1_556 1_556
O12 Ca1 C58 102.4(2) . 1_556
O3 Ca1 C58 91.9(2) . 1_556
O24 Ca1 C58 174.8(2) . 1_556
O8 Ca1 C58 83.9(2) 1_665 1_556
O17 Ca1 C58 95.1(2) 1_545 1_556
O15 Ca1 C58 26.03(17) 1_556 1_556
O14 Ca1 C58 24.60(17) 1_556 1_556
O12 Ca1 Ca3 136.48(17) . 1_556
O3 Ca1 Ca3 117.6(2) . 1_556
O24 Ca1 Ca3 110.58(18) . 1_556
O8 Ca1 Ca3 47.46(14) 1_665 1_556
O17 Ca1 Ca3 42.97(13) 1_545 1_556
O15 Ca1 Ca3 40.92(12) 1_556 1_556
O14 Ca1 Ca3 88.00(13) 1_556 1_556
C58 Ca1 Ca3 64.39(16) 1_556 1_556
O12 Ca1 Ca2 60.77(15) . .
O3 Ca1 Ca2 68.95(18) . .
O24 Ca1 Ca2 128.96(19) . .
O8 Ca1 Ca2 119.31(14) 1_665 .
O17 Ca1 Ca2 141.09(14) 1_545 .
O15 Ca1 Ca2 80.84(14) 1_556 .
O14 Ca1 Ca2 32.59(12) 1_556 .
C58 Ca1 Ca2 55.97(16) 1_556 .
Ca3 Ca1 Ca2 120.30(7) 1_556 .
O12 Ca1 H24B 71.63(15) . .
O3 Ca1 H24B 108.7(2) . .
O24 Ca1 H24B 17.70(16) . .
O8 Ca1 H24B 76.71(15) 1_665 .
O17 Ca1 H24B 87.39(14) 1_545 .
O15 Ca1 H24B 146.42(13) 1_556 .
O14 Ca1 H24B 150.35(12) 1_556 .
C58 Ca1 H24B 159.33(15) 1_556 .
Ca3 Ca1 H24B 105.75(7) 1_556 .
Ca2 Ca1 H24B 129.24(7) . .
O2 Ca2 O11 98.0(3) . .
O2 Ca2 O23 92.3(3) . .
O11 Ca2 O23 89.2(3) . .
O2 Ca2 O14 86.5(2) . 1_556
O11 Ca2 O14 90.2(2) . 1_556
O23 Ca2 O14 178.6(3) . 1_556
O2 Ca2 O21 171.5(4) . .
O11 Ca2 O21 89.9(3) . .
O23 Ca2 O21 84.6(4) . .
O14 Ca2 O21 96.7(3) 1_556 .
O2 Ca2 O22 84.5(3) . .
O11 Ca2 O22 177.5(3) . .
O23 Ca2 O22 90.3(3) . .
O14 Ca2 O22 90.3(2) 1_556 .
O21 Ca2 O22 87.6(4) . .
O2 Ca2 Ca1 60.6(2) . .
O11 Ca2 Ca1 69.76(16) . .
O23 Ca2 Ca1 141.2(3) . .
O14 Ca2 Ca1 37.39(13) 1_556 .
O21 Ca2 Ca1 125.8(3) . .
O22 Ca2 Ca1 112.0(2) . .
O2 Ca2 H22B 103.5(2) . .
O11 Ca2 H22B 157.62(18) . .
O23 Ca2 H22B 83.9(3) . .
O14 Ca2 H22B 97.13(16) 1_556 .
O21 Ca2 H22B 68.4(3) . .
O22 Ca2 H22B 19.9(2) . .
Ca1 Ca2 H22B 126.85(8) . .
O2 Ca2 H21B 164.1(2) . .
O11 Ca2 H21B 73.82(18) . .
O23 Ca2 H21B 74.2(3) . .
O14 Ca2 H21B 106.89(14) 1_556 .
O21 Ca2 H21B 19.3(2) . .
O22 Ca2 H21B 103.7(2) . .
Ca1 Ca2 H21B 126.09(8) . .
H22B Ca2 H21B 83.81(7) . .
O2 Ca2 H23B 77.5(2) . .
O11 Ca2 H23B 81.23(18) . .
O23 Ca2 H23B 18.0(3) . .
O14 Ca2 H23B 160.54(15) 1_556 .
O21 Ca2 H23B 100.7(3) . .
O22 Ca2 H23B 99.0(2) . .
Ca1 Ca2 H23B 123.31(7) . .
H22B Ca2 H23B 97.33(8) . .
H21B Ca2 H23B 87.57(8) . .
O6 Ca3 O19 84.2(2) 1_665 .
O6 Ca3 O15 159.1(2) 1_665 .
O19 Ca3 O15 83.0(2) . .
O6 Ca3 O20 82.6(2) 1_665 .
O19 Ca3 O20 101.2(2) . .
O15 Ca3 O20 83.7(2) . .
O6 Ca3 O9 72.8(2) 1_665 1_664
O19 Ca3 O9 91.7(2) . 1_664
O15 Ca3 O9 123.97(19) . 1_664
O20 Ca3 O9 151.0(2) . 1_664
O6 Ca3 O17 125.6(2) 1_665 1_544
O19 Ca3 O17 148.0(2) . 1_544
O15 Ca3 O17 71.34(19) . 1_544
O20 Ca3 O17 94.8(2) . 1_544
O9 Ca3 O17 87.3(2) 1_664 1_544
O6 Ca3 O18 74.4(2) 1_665 1_544
O19 Ca3 O18 157.0(2) . 1_544
O15 Ca3 O18 119.9(2) . 1_544
O20 Ca3 O18 84.6(2) . 1_544
O9 Ca3 O18 74.2(2) 1_664 1_544
O17 Ca3 O18 51.35(18) 1_544 1_544
O6 Ca3 O8 122.4(2) 1_665 1_664
O19 Ca3 O8 82.4(2) . 1_664
O15 Ca3 O8 71.98(18) . 1_664
O20 Ca3 O8 154.90(19) . 1_664
O9 Ca3 O8 52.08(17) 1_664 1_664
O17 Ca3 O8 71.89(17) 1_544 1_664
O18 Ca3 O8 101.94(19) 1_544 1_664
O6 Ca3 C66 100.4(2) 1_665 1_544
O19 Ca3 C66 170.3(2) . 1_544
O15 Ca3 C66 94.8(2) . 1_544
O20 Ca3 C66 87.9(2) . 1_544
O9 Ca3 C66 81.7(2) 1_664 1_544
O17 Ca3 C66 25.41(19) 1_544 1_544
O18 Ca3 C66 26.07(19) 1_544 1_544
O8 Ca3 C66 88.0(2) 1_664 1_544
O6 Ca3 C33 97.5(2) 1_665 1_664
O19 Ca3 C33 86.0(2) . 1_664
O15 Ca3 C33 98.0(2) . 1_664
O20 Ca3 C33 172.8(2) . 1_664
O9 Ca3 C33 26.07(19) 1_664 1_664
O17 Ca3 C33 79.24(19) 1_544 1_664
O18 Ca3 C33 88.6(2) 1_544 1_664
O8 Ca3 C33 26.03(18) 1_664 1_664
C66 Ca3 C33 85.0(2) 1_544 1_664
O6 Ca3 Ca4 45.22(16) 1_665 1_544
O19 Ca3 Ca4 114.18(18) . 1_544
O15 Ca3 Ca4 155.53(15) . 1_544
O20 Ca3 Ca4 108.27(15) . 1_544
O9 Ca3 Ca4 42.89(14) 1_664 1_544
O17 Ca3 Ca4 86.14(15) 1_544 1_544
O18 Ca3 Ca4 43.62(15) 1_544 1_544
O8 Ca3 Ca4 92.36(13) 1_664 1_544
C66 Ca3 Ca4 65.23(18) 1_544 1_544
C33 Ca3 Ca4 67.61(18) 1_664 1_544
O6 Ca3 Ca1 156.96(17) 1_665 1_554
O19 Ca3 Ca1 105.36(18) . 1_554
O15 Ca3 Ca1 43.71(14) . 1_554
O20 Ca3 Ca1 114.99(16) . 1_554
O9 Ca3 Ca1 85.81(14) 1_664 1_554
O17 Ca3 Ca1 42.66(13) 1_544 1_554
O18 Ca3 Ca1 91.93(15) 1_544 1_554
O8 Ca3 Ca1 41.40(11) 1_664 1_554
C66 Ca3 Ca1 67.28(18) 1_544 1_554
C33 Ca3 Ca1 63.10(17) 1_664 1_554
Ca4 Ca3 Ca1 112.47(8) 1_544 1_554
O26 Ca4 O25 89.7(5) . .
O26 Ca4 O9 87.5(3) . 1_675
O25 Ca4 O9 85.9(4) . 1_675
O26 Ca4 O18 166.2(3) . .
O25 Ca4 O18 90.1(4) . .
O9 Ca4 O18 78.7(2) 1_675 .
O26 Ca4 O6 99.9(4) . 1_676
O25 Ca4 O6 154.0(4) . 1_676
O9 Ca4 O6 70.6(2) 1_675 1_676
O18 Ca4 O6 74.9(2) . 1_676
O26 Ca4 O5 85.5(4) . 1_676
O25 Ca4 O5 154.6(4) . 1_676
O9 Ca4 O5 118.7(2) 1_675 1_676
O18 Ca4 O5 100.3(3) . 1_676
O6 Ca4 O5 51.1(2) 1_676 1_676
O26 Ca4 C25 93.4(4) . 1_676
O25 Ca4 C25 176.8(4) . 1_676
O9 Ca4 C25 94.2(2) 1_675 1_676
O18 Ca4 C25 86.9(3) . 1_676
O6 Ca4 C25 25.0(2) 1_676 1_676
O5 Ca4 C25 26.1(2) 1_676 1_676
O26 Ca4 Ca3 119.9(3) . 1_566
O25 Ca4 Ca3 113.3(3) . 1_566
O9 Ca4 Ca3 43.97(14) 1_675 1_566
O18 Ca4 Ca3 48.14(15) . 1_566
O6 Ca4 Ca3 41.27(14) 1_676 1_566
O5 Ca4 Ca3 90.46(18) 1_676 1_566
C25 Ca4 Ca3 65.0(2) 1_676 1_566
O26 Ca4 H25B 108.9(3) . .
O25 Ca4 H25B 19.2(3) . .
O9 Ca4 H25B 85.19(17) 1_675 .
O18 Ca4 H25B 71.05(19) . .
O6 Ca4 H25B 141.39(16) 1_676 .
O5 Ca4 H25B 153.3(2) 1_676 .
C25 Ca4 H25B 157.6(2) 1_676 .
Ca3 Ca4 H25B 100.77(11) 1_566 .
C11 O1 C10 114.9(5) . .
C17 O2 Ca2 146.1(7) . .
C17 O3 Ca1 131.9(6) . .
C19 O4 C18 117.2(6) . .
C25 O5 Ca4 90.5(6) . 1_434
C25 O6 Ca3 156.3(6) . 1_445
C25 O6 Ca4 96.7(5) . 1_434
Ca3 O6 Ca4 93.5(2) 1_445 1_434
C27 O7 C26 114.6(6) . .
C33 O8 Ca1 139.8(4) . 1_445
C33 O8 Ca3 88.0(5) . 1_446
Ca1 O8 Ca3 91.14(18) 1_445 1_446
C33 O9 Ca4 155.9(5) . 1_435
C33 O9 Ca3 96.7(4) . 1_446
Ca4 O9 Ca3 93.1(2) 1_435 1_446
C44 O10 C43 115.7(5) . .
C50 O11 Ca2 133.9(5) . .
C50 O12 Ca1 150.7(5) . .
C52 O13 C51 117.3(5) . .
C58 O14 Ca2 149.8(5) . 1_554
C58 O14 Ca1 90.1(5) . 1_554
Ca2 O14 Ca1 110.0(2) 1_554 1_554
C58 O15 Ca3 147.0(4) . .
C58 O15 Ca1 96.4(5) . 1_554
Ca3 O15 Ca1 95.4(2) . 1_554
C60 O16 C59 121.1(5) . .
C66 O17 Ca1 159.4(5) . 1_565
C66 O17 Ca3 97.3(5) . 1_566
Ca1 O17 Ca3 94.36(17) 1_565 1_566
C66 O18 Ca4 139.6(6) . .
C66 O18 Ca3 88.7(5) . 1_566
Ca4 O18 Ca3 88.2(2) . 1_566
C69 O19 Ca3 128.4(8) . .
C70 O20 Ca3 131.7(7) . .
Ca2 O21 H21A 160.5(8) . .
Ca2 O21 H21B 94.2(6) . .
H21A O21 H21B 104.9(8) . .
Ca2 O22 H22A 146.0(8) . .
Ca2 O22 H22B 49.1(4) . .
H22A O22 H22B 103.7(10) . .
Ca2 O23 H23A 116.2(8) . .
Ca2 O23 H23B 105.4(7) . .
H23A O23 H23B 101.1(10) . .
Ca1 O24 H24A 148.5(6) . .
Ca1 O24 H24B 106.9(5) . .
H24A O24 H24B 104.3(7) . .
Ca4 O25 H25A 152.9(11) . .
Ca4 O25 H25B 92.4(11) . .
H25A O25 H25B 100.5(14) . .
Ca4 O26 H26C 153.3(12) . .
C69 N1 C67 122.1(11) . .
C69 N1 C68 117.2(15) . .
C67 N1 C68 120.0(15) . .
C70 N2 C72 119.3(14) . .
C70 N2 C71 131.7(17) . .
C72 N2 C71 107.3(15) . .
C2 C1 C6 119.9(7) . .
C2 C1 C10 120.0(7) . .
C6 C1 C10 119.7(7) . .
C1 C2 C3 118.4(7) . .
C1 C2 C8 119.0(7) . .
C3 C2 C8 122.6(7) . .
C4 C3 C2 121.7(7) . .
C4 C3 C18 120.0(6) . .
C2 C3 C18 118.3(7) . .
C3 C4 C5 119.7(6) . .
C3 C4 C9 121.0(7) . .
C5 C4 C9 119.2(7) . .
C6 C5 C4 118.9(7) . .
C6 C5 C26 119.7(7) . .
C4 C5 C26 121.4(6) . .
C5 C6 C1 120.8(7) . .
C5 C6 C7 119.0(7) . .
C1 C6 C7 120.2(6) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C10 C1 110.7(5) . .
O1 C10 H10A 109.5 . .
C1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C12 C11 O1 115.3(7) . .
C12 C11 C16 119.5(7) . .
O1 C11 C16 125.0(6) . .
C11 C12 C13 121.3(8) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C14 119.9(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 116.9(6) . .
C15 C14 C17 123.7(8) . .
C13 C14 C17 119.3(8) . .
C14 C15 C16 122.6(7) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C11 119.6(7) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
O2 C17 O3 123.8(8) . .
O2 C17 C14 120.1(9) . .
O3 C17 C14 115.7(8) . .
O4 C18 C3 108.7(6) . .
O4 C18 H18A 109.9 . .
C3 C18 H18A 109.9 . .
O4 C18 H18B 109.9 . .
C3 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C24 C19 O4 124.9(8) . .
C24 C19 C20 118.7(9) . .
O4 C19 C20 116.4(8) . .
C21 C20 C19 122.2(9) . .
C21 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C20 C21 C22 121.3(8) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C23 116.2(9) . .
C21 C22 C25 124.3(8) . .
C23 C22 C25 119.3(8) . .
C24 C23 C22 121.2(8) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C19 C24 C23 120.3(7) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
O6 C25 O5 121.7(9) . .
O6 C25 C22 121.4(8) . .
O5 C25 C22 116.5(8) . .
O6 C25 Ca4 58.4(5) . 1_434
O5 C25 Ca4 63.3(5) . 1_434
C22 C25 Ca4 174.4(7) . 1_434
O7 C26 C5 109.1(6) . .
O7 C26 H26A 109.9 . .
C5 C26 H26A 109.9 . .
O7 C26 H26B 109.9 . .
C5 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
C32 C27 O7 115.8(6) . .
C32 C27 C28 119.5(7) . .
O7 C27 C28 124.5(6) . .
C27 C28 C29 118.6(7) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C30 C29 C28 119.9(7) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 121.2(7) . .
C31 C30 C33 121.1(7) . .
C29 C30 C33 117.6(7) . .
C30 C31 C32 118.4(7) . .
C30 C31 H31 120.8 . .
C32 C31 H31 120.8 . .
C27 C32 C31 121.8(7) . .
C27 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
O8 C33 O9 123.2(7) . .
O8 C33 C30 116.5(7) . .
O9 C33 C30 120.3(7) . .
O8 C33 Ca3 66.0(4) . 1_446
O9 C33 Ca3 57.3(4) . 1_446
C30 C33 Ca3 174.5(5) . 1_446
C35 C34 C39 120.0(7) . .
C35 C34 C43 121.6(6) . .
C39 C34 C43 118.3(7) . .
C34 C35 C36 120.8(6) . .
C34 C35 C40 120.6(7) . .
C36 C35 C40 118.6(7) . .
C37 C36 C35 119.1(7) . .
C37 C36 C51 121.2(7) . .
C35 C36 C51 119.5(6) . .
C38 C37 C36 119.6(7) . .
C38 C37 C41 123.3(7) . .
C36 C37 C41 117.0(7) . .
C37 C38 C39 120.6(7) . .
C37 C38 C59 118.5(7) . .
C39 C38 C59 120.9(7) . .
C34 C39 C38 119.7(7) . .
C34 C39 C42 121.1(7) . .
C38 C39 C42 119.1(6) . .
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 106.4(6) . .
O10 C43 H43A 110.4 . .
C34 C43 H43A 110.4 . .
O10 C43 H43B 110.4 . .
C34 C43 H43B 110.4 . .
H43A C43 H43B 108.6 . .
C45 C44 O10 124.7(6) . .
C45 C44 C49 121.3(7) . .
O10 C44 C49 114.0(6) . .
C44 C45 C46 118.9(7) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C47 C46 C45 122.7(7) . .
C47 C46 H46 118.6 . .
C45 C46 H46 118.6 . .
C46 C47 C48 117.7(6) . .
C46 C47 C50 122.8(6) . .
C48 C47 C50 119.5(6) . .
C49 C48 C47 121.0(6) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C48 C49 C44 118.3(7) . .
C48 C49 H49 120.8 . .
C44 C49 H49 120.8 . .
O11 C50 O12 124.7(7) . .
O11 C50 C47 116.4(6) . .
O12 C50 C47 118.8(7) . .
O13 C51 C36 105.9(6) . .
O13 C51 H51A 110.5 . .
C36 C51 H51A 110.5 . .
O13 C51 H51B 110.5 . .
C36 C51 H51B 110.5 . .
H51A C51 H51B 108.7 . .
O13 C52 C57 125.3(6) . .
O13 C52 C53 114.7(7) . .
C57 C52 C53 120.0(7) . .
C54 C53 C52 121.1(7) . .
C54 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
C53 C54 C55 120.4(7) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.8 . .
C56 C55 C54 117.5(7) . .
C56 C55 C58 121.5(8) . .
C54 C55 C58 121.0(7) . .
C55 C56 C57 121.7(7) . .
C55 C56 H56 119.2 . .
C57 C56 H56 119.2 . .
C52 C57 C56 119.3(7) . .
C52 C57 H57 120.4 . .
C56 C57 H57 120.4 . .
O14 C58 O15 122.7(8) . .
O14 C58 C55 120.4(7) . .
O15 C58 C55 116.9(7) . .
O14 C58 Ca1 65.3(5) . 1_554
O15 C58 Ca1 57.5(4) . 1_554
C55 C58 Ca1 174.0(5) . 1_554
O16 C59 C38 105.0(5) . .
O16 C59 H59A 110.8 . .
C38 C59 H59A 110.8 . .
O16 C59 H59B 110.8 . .
C38 C59 H59B 110.8 . .
H59A C59 H59B 108.8 . .
O16 C60 C61 115.4(7) . .
O16 C60 C65 124.8(6) . .
C61 C60 C65 119.7(7) . .
C62 C61 C60 122.4(7) . .
C62 C61 H61 118.8 . .
C60 C61 H61 118.8 . .
C61 C62 C63 117.6(7) . .
C61 C62 H62 121.2 . .
C63 C62 H62 121.2 . .
C64 C63 C62 121.6(7) . .
C64 C63 C66 120.1(7) . .
C62 C63 C66 118.3(7) . .
C63 C64 C65 119.7(8) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.2 . .
C60 C65 C64 118.9(7) . .
C60 C65 H65 120.6 . .
C64 C65 H65 120.6 . .
O17 C66 O18 122.2(7) . .
O17 C66 C63 119.5(7) . .
O18 C66 C63 118.3(7) . .
O17 C66 Ca3 57.3(4) . 1_566
O18 C66 Ca3 65.3(4) . 1_566
C63 C66 Ca3 171.0(6) . 1_566
N1 C67 H67A 109.5 . .
N1 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N1 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N1 C68 H68A 109.5 . .
N1 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N1 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O19 C69 N1 121.0(12) . .
O19 C69 H69 119.5 . .
N1 C69 H69 119.5 . .
N2 C70 O20 134.2(14) . .
N2 C70 H70 112.9 . .
O20 C70 H70 112.9 . .
N2 C71 H71A 109.5 . .
N2 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N2 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N2 C72 H72A 109.5 . .
N2 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N2 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O12 2.301(5) .
Ca1 O3 2.328(6) .
Ca1 O24 2.370(7) .
Ca1 O8 2.387(6) 1_665
Ca1 O17 2.453(5) 1_545
Ca1 O15 2.505(6) 1_556
Ca1 O14 2.679(6) 1_556
Ca1 C58 2.950(9) 1_556
Ca1 Ca3 3.609(4) 1_556
Ca1 Ca2 4.146(3) .
Ca1 H24B 2.754(2) .
Ca2 O2 2.262(7) .
Ca2 O11 2.310(7) .
Ca2 O23 2.375(8) .
Ca2 O14 2.376(6) 1_556
Ca2 O21 2.391(8) .
Ca2 O22 2.448(8) .
Ca2 H22B 1.983(2) .
Ca2 H21B 2.601(2) .
Ca2 H23B 2.744(3) .
Ca3 O6 2.343(6) 1_665
Ca3 O19 2.363(6) .
Ca3 O15 2.374(5) .
Ca3 O20 2.380(6) .
Ca3 O9 2.465(6) 1_664
Ca3 O17 2.467(6) 1_544
Ca3 O18 2.641(6) 1_544
Ca3 O8 2.659(6) 1_664
Ca3 C66 2.907(8) 1_544
Ca3 C33 2.910(8) 1_664
Ca3 Ca4 3.545(3) 1_544
Ca3 Ca1 3.609(4) 1_554
Ca4 O26 2.358(11) .
Ca4 O25 2.415(15) .
Ca4 O9 2.416(6) 1_675
Ca4 O18 2.447(7) .
Ca4 O6 2.521(7) 1_676
Ca4 O5 2.628(8) 1_676
Ca4 C25 2.941(11) 1_676
Ca4 Ca3 3.545(3) 1_566
Ca4 H25B 2.596(4) .
O1 C11 1.379(9) .
O1 C10 1.482(8) .
O2 C17 1.251(11) .
O3 C17 1.282(11) .
O4 C19 1.382(10) .
O4 C18 1.448(9) .
O5 C25 1.295(10) .
O5 Ca4 2.628(8) 1_434
O6 C25 1.249(10) .
O6 Ca3 2.343(6) 1_445
O6 Ca4 2.521(7) 1_434
O7 C27 1.385(9) .
O7 C26 1.470(8) .
O8 C33 1.278(9) .
O8 Ca1 2.387(5) 1_445
O8 Ca3 2.659(6) 1_446
O9 C33 1.287(9) .
O9 Ca4 2.416(6) 1_435
O9 Ca3 2.465(6) 1_446
O10 C44 1.408(8) .
O10 C43 1.474(7) .
O11 C50 1.252(9) .
O12 C50 1.264(8) .
O13 C52 1.394(9) .
O13 C51 1.445(8) .
O14 C58 1.228(9) .
O14 Ca2 2.376(6) 1_554
O14 Ca1 2.679(6) 1_554
O15 C58 1.302(8) .
O15 Ca1 2.505(6) 1_554
O16 C60 1.382(9) .
O16 C59 1.472(7) .
O17 C66 1.258(9) .
O17 Ca1 2.453(5) 1_565
O17 Ca3 2.467(6) 1_566
O18 C66 1.278(10) .
O18 Ca3 2.641(6) 1_566
O19 C69 1.283(8) .
O20 C70 1.274(8) .
O21 H21A 0.869(8) .
O21 H21B 0.862(10) .
O22 H22A 0.853(8) .
O22 H22B 0.892(8) .
O23 H23A 0.897(10) .
O23 H23B 0.880(11) .
O24 H24A 0.863(6) .
O24 H24B 0.875(7) .
O25 H25A 0.929(15) .
O25 H25B 0.856(13) .
O26 H26C 0.898(12) .
N1 C69 1.348(16) .
N1 C67 1.484(9) .
N1 C68 1.505(9) .
N2 C70 1.226(15) .
N2 C72 1.489(9) .
N2 C71 1.497(9) .
C1 C2 1.402(10) .
C1 C6 1.426(10) .
C1 C10 1.518(10) .
C2 C3 1.423(10) .
C2 C8 1.533(10) .
C3 C4 1.388(10) .
C3 C18 1.526(11) .
C4 C5 1.430(10) .
C4 C9 1.548(10) .
C5 C6 1.393(9) .
C5 C26 1.532(10) .
C6 C7 1.545(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.376(10) .
C11 C16 1.409(10) .
C12 C13 1.410(12) .
C12 H12 0.9500 .
C13 C14 1.444(11) .
C13 H13 0.9500 .
C14 C15 1.396(10) .
C14 C17 1.495(11) .
C15 C16 1.401(11) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.351(11) .
C19 C20 1.405(12) .
C20 C21 1.364(14) .
C20 H20 0.9500 .
C21 C22 1.389(13) .
C21 H21 0.9500 .
C22 C23 1.438(11) .
C22 C25 1.487(13) .
C23 C24 1.407(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 Ca4 2.941(11) 1_434
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.378(10) .
C27 C28 1.393(10) .
C28 C29 1.425(11) .
C28 H28 0.9500 .
C29 C30 1.386(10) .
C29 H29 0.9500 .
C30 C31 1.372(10) .
C30 C33 1.564(10) .
C31 C32 1.405(11) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 Ca3 2.910(8) 1_446
C34 C35 1.384(10) .
C34 C39 1.422(10) .
C34 C43 1.525(10) .
C35 C36 1.437(10) .
C35 C40 1.553(10) .
C36 C37 1.437(10) .
C36 C51 1.508(10) .
C37 C38 1.393(11) .
C37 C41 1.544(10) .
C38 C39 1.433(10) .
C38 C59 1.506(10) .
C39 C42 1.526(10) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.366(10) .
C44 C49 1.418(9) .
C45 C46 1.411(11) .
C45 H45 0.9500 .
C46 C47 1.365(9) .
C46 H46 0.9500 .
C47 C48 1.430(10) .
C47 C50 1.542(10) .
C48 C49 1.399(10) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C57 1.398(11) .
C52 C53 1.415(9) .
C53 C54 1.367(11) .
C53 H53 0.9500 .
C54 C55 1.484(11) .
C54 H54 0.9500 .
C55 C56 1.377(10) .
C55 C58 1.490(11) .
C56 C57 1.442(11) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 Ca1 2.950(9) 1_554
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.396(9) .
C60 C65 1.410(12) .
C61 C62 1.382(10) .
C61 H61 0.9500 .
C62 C63 1.421(12) .
C62 H62 0.9500 .
C63 C64 1.389(10) .
C63 C66 1.523(11) .
C64 C65 1.422(11) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 Ca3 2.907(8) 1_566
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
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
O12 Ca1 Ca2 O2 110.4(3) . .
O3 Ca1 Ca2 O2 -9.6(3) . .
O24 Ca1 Ca2 O2 65.0(3) . .
O8 Ca1 Ca2 O2 -175.4(3) 1_665 .
O17 Ca1 Ca2 O2 -68.8(3) 1_545 .
O15 Ca1 Ca2 O2 -108.8(3) 1_556 .
O14 Ca1 Ca2 O2 -128.5(3) 1_556 .
C58 Ca1 Ca2 O2 -117.2(3) 1_556 .
Ca3 Ca1 Ca2 O2 -120.1(3) 1_556 .
O12 Ca1 Ca2 O11 -1.8(3) . .
O3 Ca1 Ca2 O11 -121.8(3) . .
O24 Ca1 Ca2 O11 -47.3(3) . .
O8 Ca1 Ca2 O11 72.4(3) 1_665 .
O17 Ca1 Ca2 O11 178.9(3) 1_545 .
O15 Ca1 Ca2 O11 138.9(2) 1_556 .
O14 Ca1 Ca2 O11 119.3(3) 1_556 .
C58 Ca1 Ca2 O11 130.6(3) 1_556 .
Ca3 Ca1 Ca2 O11 127.6(2) 1_556 .
O12 Ca1 Ca2 O23 59.3(5) . .
O3 Ca1 Ca2 O23 -60.7(5) . .
O24 Ca1 Ca2 O23 13.9(5) . .
O8 Ca1 Ca2 O23 133.5(5) 1_665 .
O17 Ca1 Ca2 O23 -120.0(5) 1_545 .
O15 Ca1 Ca2 O23 -160.0(4) 1_556 .
O14 Ca1 Ca2 O23 -179.6(5) 1_556 .
C58 Ca1 Ca2 O23 -168.3(5) 1_556 .
Ca3 Ca1 Ca2 O23 -171.3(4) 1_556 .
O12 Ca1 Ca2 O14 -121.1(3) . 1_556
O3 Ca1 Ca2 O14 118.9(3) . 1_556
O24 Ca1 Ca2 O14 -166.5(3) . 1_556
O8 Ca1 Ca2 O14 -46.9(3) 1_665 1_556
O17 Ca1 Ca2 O14 59.7(3) 1_545 1_556
O15 Ca1 Ca2 O14 19.6(2) 1_556 1_556
C58 Ca1 Ca2 O14 11.3(3) 1_556 1_556
Ca3 Ca1 Ca2 O14 8.4(2) 1_556 1_556
O12 Ca1 Ca2 O21 -76.2(4) . .
O3 Ca1 Ca2 O21 163.8(4) . .
O24 Ca1 Ca2 O21 -121.6(4) . .
O8 Ca1 Ca2 O21 -2.0(3) 1_665 .
O17 Ca1 Ca2 O21 104.6(4) 1_545 .
O15 Ca1 Ca2 O21 64.5(3) 1_556 .
O14 Ca1 Ca2 O21 44.9(4) 1_556 .
C58 Ca1 Ca2 O21 56.2(3) 1_556 .
Ca3 Ca1 Ca2 O21 53.3(3) 1_556 .
O12 Ca1 Ca2 O22 -179.9(3) . .
O3 Ca1 Ca2 O22 60.1(3) . .
O24 Ca1 Ca2 O22 134.7(3) . .
O8 Ca1 Ca2 O22 -105.7(3) 1_665 .
O17 Ca1 Ca2 O22 0.8(3) 1_545 .
O15 Ca1 Ca2 O22 -39.2(3) 1_556 .
O14 Ca1 Ca2 O22 -58.8(3) 1_556 .
C58 Ca1 Ca2 O22 -47.5(3) 1_556 .
Ca3 Ca1 Ca2 O22 -50.4(2) 1_556 .
O11 Ca2 O2 C17 97.6(14) . .
O23 Ca2 O2 C17 -173.0(14) . .
O14 Ca2 O2 C17 7.8(13) 1_556 .
O21 Ca2 O2 C17 -104(2) . .
O22 Ca2 O2 C17 -82.9(14) . .
Ca1 Ca2 O2 C17 36.3(13) . .
O12 Ca1 O3 C17 -49.5(9) . .
O24 Ca1 O3 C17 -129.9(9) . .
O8 Ca1 O3 C17 127.1(10) 1_665 .
O17 Ca1 O3 C17 148.8(9) 1_545 .
O15 Ca1 O3 C17 79.6(9) 1_556 .
O14 Ca1 O3 C17 29.7(9) 1_556 .
C58 Ca1 O3 C17 53.7(9) 1_556 .
Ca3 Ca1 O3 C17 115.6(9) 1_556 .
Ca2 Ca1 O3 C17 1.5(8) . .
O2 Ca2 O11 C50 -51.6(9) . .
O23 Ca2 O11 C50 -143.8(9) . .
O14 Ca2 O11 C50 34.9(8) 1_556 .
O21 Ca2 O11 C50 131.6(9) . .
O22 Ca2 O11 C50 138(6) . .
Ca1 Ca2 O11 C50 2.9(8) . .
O3 Ca1 O12 C50 59.8(12) . .
O24 Ca1 O12 C50 149.4(12) . .
O8 Ca1 O12 C50 -119.3(11) 1_665 .
O17 Ca1 O12 C50 -177.7(9) 1_545 .
O15 Ca1 O12 C50 -47.0(12) 1_556 .
O14 Ca1 O12 C50 -24.3(11) 1_556 .
C58 Ca1 O12 C50 -35.2(12) 1_556 .
Ca3 Ca1 O12 C50 -100.9(11) 1_556 .
Ca2 Ca1 O12 C50 3.6(11) . .
O6 Ca3 O15 C58 63.0(11) 1_665 .
O19 Ca3 O15 C58 10.4(9) . .
O20 Ca3 O15 C58 112.5(9) . .
O9 Ca3 O15 C58 -76.9(9) 1_664 .
O17 Ca3 O15 C58 -150.2(9) 1_544 .
O18 Ca3 O15 C58 -167.5(9) 1_544 .
O8 Ca3 O15 C58 -73.8(9) 1_664 .
C66 Ca3 O15 C58 -160.1(9) 1_544 .
C33 Ca3 O15 C58 -74.5(9) 1_664 .
Ca4 Ca3 O15 C58 -126.2(8) 1_544 .
Ca1 Ca3 O15 C58 -110.6(9) 1_554 .
O6 Ca3 O15 Ca1 173.6(5) 1_665 1_554
O19 Ca3 O15 Ca1 121.0(2) . 1_554
O20 Ca3 O15 Ca1 -136.9(2) . 1_554
O9 Ca3 O15 Ca1 33.7(3) 1_664 1_554
O17 Ca3 O15 Ca1 -39.65(16) 1_544 1_554
O18 Ca3 O15 Ca1 -56.9(3) 1_544 1_554
O8 Ca3 O15 Ca1 36.75(15) 1_664 1_554
C66 Ca3 O15 Ca1 -49.5(2) 1_544 1_554
C33 Ca3 O15 Ca1 36.1(2) 1_664 1_554
Ca4 Ca3 O15 Ca1 -15.6(4) 1_544 1_554
O26 Ca4 O18 C66 53.0(19) . .
O25 Ca4 O18 C66 -36.2(9) . .
O9 Ca4 O18 C66 49.6(8) 1_675 .
O6 Ca4 O18 C66 122.4(8) 1_676 .
O5 Ca4 O18 C66 167.1(8) 1_676 .
C25 Ca4 O18 C66 144.6(8) 1_676 .
Ca3 Ca4 O18 C66 85.9(8) 1_566 .
O26 Ca4 O18 Ca3 -32.9(17) . 1_566
O25 Ca4 O18 Ca3 -122.0(4) . 1_566
O9 Ca4 O18 Ca3 -36.2(2) 1_675 1_566
O6 Ca4 O18 Ca3 36.52(19) 1_676 1_566
O5 Ca4 O18 Ca3 81.3(2) 1_676 1_566
C25 Ca4 O18 Ca3 58.8(2) 1_676 1_566
O6 Ca3 O19 C69 47.5(10) 1_665 .
O15 Ca3 O19 C69 -149.0(10) . .
O20 Ca3 O19 C69 128.8(10) . .
O9 Ca3 O19 C69 -25.0(10) 1_664 .
O17 Ca3 O19 C69 -112.6(10) 1_544 .
O18 Ca3 O19 C69 26.3(13) 1_544 .
O8 Ca3 O19 C69 -76.4(10) 1_664 .
C66 Ca3 O19 C69 -71.5(17) 1_544 .
C33 Ca3 O19 C69 -50.4(10) 1_664 .
Ca4 Ca3 O19 C69 12.8(10) 1_544 .
Ca1 Ca3 O19 C69 -111.1(9) 1_554 .
O6 Ca3 O20 C70 -40.8(9) 1_665 .
O19 Ca3 O20 C70 -123.4(9) . .
O15 Ca3 O20 C70 155.1(9) . .
O9 Ca3 O20 C70 -8.7(11) 1_664 .
O17 Ca3 O20 C70 84.5(9) 1_544 .
O18 Ca3 O20 C70 34.1(9) 1_544 .
O8 Ca3 O20 C70 140.7(9) 1_664 .
C66 Ca3 O20 C70 60.0(9) 1_544 .
C33 Ca3 O20 C70 51(2) 1_664 .
Ca4 Ca3 O20 C70 -3.0(9) 1_544 .
Ca1 Ca3 O20 C70 123.7(9) 1_554 .
C6 C1 C2 C3 -3.6(9) . .
C10 C1 C2 C3 169.2(6) . .
C6 C1 C2 C8 177.2(6) . .
C10 C1 C2 C8 -10.1(9) . .
C1 C2 C3 C4 -2.2(9) . .
C8 C2 C3 C4 177.0(6) . .
C1 C2 C3 C18 179.2(6) . .
C8 C2 C3 C18 -1.6(9) . .
C2 C3 C4 C5 2.6(9) . .
C18 C3 C4 C5 -178.8(6) . .
C2 C3 C4 C9 -173.1(6) . .
C18 C3 C4 C9 5.5(9) . .
C3 C4 C5 C6 2.9(9) . .
C9 C4 C5 C6 178.7(6) . .
C3 C4 C5 C26 -175.8(6) . .
C9 C4 C5 C26 0.0(9) . .
C4 C5 C6 C1 -8.7(9) . .
C26 C5 C6 C1 170.0(6) . .
C4 C5 C6 C7 170.3(6) . .
C26 C5 C6 C7 -11.0(9) . .
C2 C1 C6 C5 9.2(9) . .
C10 C1 C6 C5 -163.6(6) . .
C2 C1 C6 C7 -169.8(6) . .
C10 C1 C6 C7 17.4(9) . .
C11 O1 C10 C1 -164.7(6) . .
C2 C1 C10 O1 92.9(8) . .
C6 C1 C10 O1 -94.4(8) . .
C10 O1 C11 C12 -172.5(8) . .
C10 O1 C11 C16 2.0(11) . .
O1 C11 C12 C13 -178.8(9) . .
C16 C11 C12 C13 6.3(15) . .
C11 C12 C13 C14 -5.4(16) . .
C12 C13 C14 C15 2.9(14) . .
C12 C13 C14 C17 -177.8(9) . .
C13 C14 C15 C16 -1.5(13) . .
C17 C14 C15 C16 179.2(9) . .
C14 C15 C16 C11 2.4(14) . .
C12 C11 C16 C15 -4.8(14) . .
O1 C11 C16 C15 -179.1(8) . .
Ca2 O2 C17 O3 -48(2) . .
Ca2 O2 C17 C14 139.8(10) . .
Ca1 O3 C17 O2 15.2(16) . .
Ca1 O3 C17 C14 -172.2(6) . .
C15 C14 C17 O2 164.1(10) . .
C13 C14 C17 O2 -15.2(15) . .
C15 C14 C17 O3 -8.8(14) . .
C13 C14 C17 O3 171.9(9) . .
C19 O4 C18 C3 -169.2(6) . .
C4 C3 C18 O4 -84.8(7) . .
C2 C3 C18 O4 93.8(7) . .
C18 O4 C19 C24 -2.6(11) . .
C18 O4 C19 C20 175.7(7) . .
C24 C19 C20 C21 4.3(15) . .
O4 C19 C20 C21 -174.1(9) . .
C19 C20 C21 C22 -1.6(17) . .
C20 C21 C22 C23 -1.4(15) . .
C20 C21 C22 C25 -177.2(10) . .
C21 C22 C23 C24 1.9(14) . .
C25 C22 C23 C24 177.9(8) . .
O4 C19 C24 C23 174.5(8) . .
C20 C19 C24 C23 -3.8(13) . .
C22 C23 C24 C19 0.8(14) . .
Ca3 O6 C25 O5 116.2(14) 1_445 .
Ca4 O6 C25 O5 1.3(10) 1_434 .
Ca3 O6 C25 C22 -71.7(17) 1_445 .
Ca4 O6 C25 C22 173.4(8) 1_434 .
Ca3 O6 C25 Ca4 114.9(14) 1_445 1_434
Ca4 O5 C25 O6 -1.3(9) 1_434 .
Ca4 O5 C25 C22 -173.7(8) 1_434 .
C21 C22 C25 O6 179.2(9) . .
C23 C22 C25 O6 3.6(14) . .
C21 C22 C25 O5 -8.3(15) . .
C23 C22 C25 O5 176.0(9) . .
C21 C22 C25 Ca4 -95(6) . 1_434
C23 C22 C25 Ca4 89(6) . 1_434
C27 O7 C26 C5 177.2(6) . .
C6 C5 C26 O7 105.4(7) . .
C4 C5 C26 O7 -75.9(8) . .
C26 O7 C27 C32 -175.5(7) . .
C26 O7 C27 C28 -0.1(11) . .
C32 C27 C28 C29 -8.6(13) . .
O7 C27 C28 C29 176.1(7) . .
C27 C28 C29 C30 5.1(13) . .
C28 C29 C30 C31 -1.1(12) . .
C28 C29 C30 C33 178.0(7) . .
C29 C30 C31 C32 0.6(12) . .
C33 C30 C31 C32 -178.5(7) . .
O7 C27 C32 C31 -175.9(7) . .
C28 C27 C32 C31 8.4(12) . .
C30 C31 C32 C27 -4.3(12) . .
Ca1 O8 C33 O9 -86.3(10) 1_445 .
Ca3 O8 C33 O9 3.1(7) 1_446 .
Ca1 O8 C33 C30 96.1(8) 1_445 .
Ca3 O8 C33 C30 -174.5(5) 1_446 .
Ca1 O8 C33 Ca3 -89.4(7) 1_445 1_446
Ca4 O9 C33 O8 110.0(12) 1_435 .
Ca3 O9 C33 O8 -3.4(7) 1_446 .
Ca4 O9 C33 C30 -72.5(13) 1_435 .
Ca3 O9 C33 C30 174.1(5) 1_446 .
Ca4 O9 C33 Ca3 113.4(11) 1_435 1_446
C31 C30 C33 O8 0.3(11) . .
C29 C30 C33 O8 -178.8(7) . .
C31 C30 C33 O9 -177.4(7) . .
C29 C30 C33 O9 3.5(11) . .
C31 C30 C33 Ca3 -115(6) . 1_446
C29 C30 C33 Ca3 66(6) . 1_446
C39 C34 C35 C36 -5.1(9) . .
C43 C34 C35 C36 172.7(6) . .
C39 C34 C35 C40 175.5(6) . .
C43 C34 C35 C40 -6.7(9) . .
C34 C35 C36 C37 3.4(9) . .
C40 C35 C36 C37 -177.2(6) . .
C34 C35 C36 C51 178.6(6) . .
C40 C35 C36 C51 -2.0(9) . .
C35 C36 C37 C38 -0.3(9) . .
C51 C36 C37 C38 -175.4(6) . .
C35 C36 C37 C41 -177.9(6) . .
C51 C36 C37 C41 7.0(9) . .
C36 C37 C38 C39 -1.1(9) . .
C41 C37 C38 C39 176.3(6) . .
C36 C37 C38 C59 -178.7(5) . .
C41 C37 C38 C59 -1.3(9) . .
C35 C34 C39 C38 3.6(9) . .
C43 C34 C39 C38 -174.2(6) . .
C35 C34 C39 C42 -177.5(6) . .
C43 C34 C39 C42 4.6(9) . .
C37 C38 C39 C34 -0.5(9) . .
C59 C38 C39 C34 177.1(6) . .
C37 C38 C39 C42 -179.4(6) . .
C59 C38 C39 C42 -1.8(9) . .
C44 O10 C43 C34 172.5(6) . .
C35 C34 C43 O10 96.1(7) . .
C39 C34 C43 O10 -86.0(7) . .
C43 O10 C44 C45 -1.6(11) . .
C43 O10 C44 C49 175.8(6) . .
O10 C44 C45 C46 -179.5(7) . .
C49 C44 C45 C46 3.2(12) . .
C44 C45 C46 C47 -2.9(12) . .
C45 C46 C47 C48 1.3(11) . .
C45 C46 C47 C50 -179.7(7) . .
C46 C47 C48 C49 -0.1(11) . .
C50 C47 C48 C49 -179.2(7) . .
C47 C48 C49 C44 0.5(12) . .
C45 C44 C49 C48 -2.1(12) . .
O10 C44 C49 C48 -179.6(7) . .
Ca2 O11 C50 O12 -2.5(14) . .
Ca2 O11 C50 C47 179.2(5) . .
Ca1 O12 C50 O11 -2.7(18) . .
Ca1 O12 C50 C47 175.6(7) . .
C46 C47 C50 O11 3.2(11) . .
C48 C47 C50 O11 -177.8(7) . .
C46 C47 C50 O12 -175.2(7) . .
C48 C47 C50 O12 3.8(11) . .
C52 O13 C51 C36 -170.0(6) . .
C37 C36 C51 O13 100.3(7) . .
C35 C36 C51 O13 -74.8(8) . .
C51 O13 C52 C57 -1.9(10) . .
C51 O13 C52 C53 178.2(6) . .
O13 C52 C53 C54 -178.7(7) . .
C57 C52 C53 C54 1.3(11) . .
C52 C53 C54 C55 -0.8(11) . .
C53 C54 C55 C56 1.3(11) . .
C53 C54 C55 C58 178.5(7) . .
C54 C55 C56 C57 -2.4(11) . .
C58 C55 C56 C57 -179.5(7) . .
O13 C52 C57 C56 177.7(7) . .
C53 C52 C57 C56 -2.3(12) . .
C55 C56 C57 C52 3.0(12) . .
Ca2 O14 C58 O15 128.8(8) 1_554 .
Ca1 O14 C58 O15 -4.4(7) 1_554 .
Ca2 O14 C58 C55 -49.0(12) 1_554 .
Ca1 O14 C58 C55 177.8(6) 1_554 .
Ca2 O14 C58 Ca1 133.2(9) 1_554 1_554
Ca3 O15 C58 O14 115.0(9) . .
Ca1 O15 C58 O14 4.7(7) 1_554 .
Ca3 O15 C58 C55 -67.1(11) . .
Ca1 O15 C58 C55 -177.4(5) 1_554 .
Ca3 O15 C58 Ca1 110.3(9) . 1_554
C56 C55 C58 O14 -11.5(11) . .
C54 C55 C58 O14 171.5(6) . .
C56 C55 C58 O15 170.6(6) . .
C54 C55 C58 O15 -6.5(10) . .
C56 C55 C58 Ca1 149(5) . 1_554
C54 C55 C58 Ca1 -28(5) . 1_554
C60 O16 C59 C38 158.7(7) . .
C37 C38 C59 O16 87.7(7) . .
C39 C38 C59 O16 -89.9(8) . .
C59 O16 C60 C61 177.1(7) . .
C59 O16 C60 C65 1.1(12) . .
O16 C60 C61 C62 177.7(8) . .
C65 C60 C61 C62 -6.1(14) . .
C60 C61 C62 C63 4.1(13) . .
C61 C62 C63 C64 0.3(13) . .
C61 C62 C63 C66 178.0(8) . .
C62 C63 C64 C65 -2.5(13) . .
C66 C63 C64 C65 179.8(8) . .
O16 C60 C65 C64 179.5(8) . .
C61 C60 C65 C64 3.7(14) . .
C63 C64 C65 C60 0.5(14) . .
Ca1 O17 C66 O18 115.6(14) 1_565 .
Ca3 O17 C66 O18 -8.2(8) 1_566 .
Ca1 O17 C66 C63 -66.1(16) 1_565 .
Ca3 O17 C66 C63 170.2(6) 1_566 .
Ca1 O17 C66 Ca3 123.7(14) 1_565 1_566
Ca4 O18 C66 O17 -78.1(11) . .
Ca3 O18 C66 O17 7.6(8) 1_566 .
Ca4 O18 C66 C63 103.5(8) . .
Ca3 O18 C66 C63 -170.8(6) 1_566 .
Ca4 O18 C66 Ca3 -85.7(7) . 1_566
C64 C63 C66 O17 176.4(8) . .
C62 C63 C66 O17 -1.3(12) . .
C64 C63 C66 O18 -5.2(12) . .
C62 C63 C66 O18 177.1(8) . .
C64 C63 C66 Ca3 -117(3) . 1_566
C62 C63 C66 Ca3 66(4) . 1_566
Ca3 O19 C69 N1 173.6(10) . .
C67 N1 C69 O19 -2(2) . .
C68 N1 C69 O19 -172.1(16) . .
C72 N2 C70 O20 -15(3) . .
C71 N2 C70 O20 -178(2) . .
Ca3 O20 C70 N2 155.6(13) . .
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 0.005 -0.030 0.470 1781 363 ' '
