#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003777.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_7003777
loop_
_publ_author_name
'Datta, Simmi'
'Gamer, Michael T.'
'Roesky, Peter W.'
_publ_section_title
;
 Aminotroponiminate calcium and strontium complexes
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2839
_journal_page_last               2843
_journal_paper_doi               10.1039/b719552d
_journal_year                    2008
_chemical_formula_moiety         'C25 H43 Ca I N2 O3'
_chemical_formula_sum            'C25 H43 Ca I N2 O3'
_chemical_formula_weight         586.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             07-08-06
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                69.776(5)
_cell_angle_beta                 81.096(5)
_cell_angle_gamma                88.200(5)
_cell_formula_units_Z            4
_cell_length_a                   10.4679(7)
_cell_length_b                   15.1307(10)
_cell_length_c                   19.5790(14)
_cell_measurement_reflns_used    16235
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.70
_cell_volume                     2874.0(4)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21744
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                7248
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719552d.txt
_cod_data_source_block           1
_cod_original_cell_volume        2874.0(3)
_cod_database_code               7003777
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
C1 C 0.7569(3) -0.2751(2) 0.35643(19) 0.0319(7) Uani 1 1 d . . .
C2 C 0.6573(4) -0.3160(3) 0.4185(2) 0.0418(9) Uani 1 1 d . . .
H2 H 0.5877 -0.2754 0.4225 0.050 Uiso 1 1 calc R . .
C3 C 0.6446(4) -0.4028(3) 0.4726(2) 0.0484(10) Uani 1 1 d . . .
H3 H 0.5667 -0.4136 0.5068 0.058 Uiso 1 1 calc R . .
C4 C 0.7285(5) -0.4773(3) 0.4850(2) 0.0538(11) Uani 1 1 d . . .
H4 H 0.6964 -0.5367 0.5191 0.065 Uiso 1 1 calc R . .
C5 C 0.8545(5) -0.4714(3) 0.4516(2) 0.0517(10) Uani 1 1 d . . .
H5 H 0.8994 -0.5290 0.4643 0.062 Uiso 1 1 calc R . .
C6 C 0.9267(4) -0.3940(3) 0.4018(2) 0.0477(10) Uani 1 1 d . . .
H6 H 1.0159 -0.4065 0.3920 0.057 Uiso 1 1 calc R . .
C7 C 0.8947(3) -0.3003(2) 0.36257(19) 0.0334(8) Uani 1 1 d . . .
C8 C 0.6006(3) -0.1861(3) 0.2828(2) 0.0417(9) Uani 1 1 d . . .
H8 H 0.5421 -0.2382 0.3183 0.050 Uiso 1 1 calc R . .
C9 C 0.5613(4) -0.0948(3) 0.2958(3) 0.0567(12) Uani 1 1 d . . .
H9A H 0.5631 -0.1026 0.3475 0.085 Uiso 1 1 calc R . .
H9B H 0.4737 -0.0791 0.2844 0.085 Uiso 1 1 calc R . .
H9C H 0.6219 -0.0439 0.2640 0.085 Uiso 1 1 calc R . .
C10 C 0.5894(4) -0.1805(3) 0.2052(2) 0.0575(11) Uani 1 1 d . . .
H10A H 0.6447 -0.1286 0.1697 0.086 Uiso 1 1 calc R . .
H10B H 0.4994 -0.1695 0.1970 0.086 Uiso 1 1 calc R . .
H10C H 0.6170 -0.2399 0.1985 0.086 Uiso 1 1 calc R . .
C11 C 1.1151(4) -0.2452(3) 0.3389(2) 0.0554(11) Uani 1 1 d . . .
H11 H 1.1158 -0.2929 0.3892 0.067 Uiso 1 1 calc R . .
C12 C 1.1714(5) -0.1528(4) 0.3369(3) 0.0778(15) Uani 1 1 d . . .
H12A H 1.1716 -0.1053 0.2878 0.117 Uiso 1 1 calc R . .
H12B H 1.2602 -0.1621 0.3476 0.117 Uiso 1 1 calc R . .
H12C H 1.1187 -0.1313 0.3738 0.117 Uiso 1 1 calc R . .
C13 C 1.1961(5) -0.2805(4) 0.2836(3) 0.0810(16) Uani 1 1 d . . .
H13A H 1.1526 -0.3352 0.2807 0.122 Uiso 1 1 calc R . .
H13B H 1.2808 -0.2986 0.2988 0.122 Uiso 1 1 calc R . .
H13C H 1.2076 -0.2305 0.2351 0.122 Uiso 1 1 calc R . .
C14 C 0.8463(6) -0.0619(4) 0.3855(3) 0.0763(15) Uani 1 1 d . B .
H14A H 0.7572 -0.0882 0.3953 0.092 Uiso 1 1 calc R . .
H14B H 0.9048 -0.1139 0.4058 0.092 Uiso 1 1 calc R . .
C15 C 0.8516(9) 0.0090(5) 0.4186(4) 0.125(3) Uani 1 1 d . . .
H15A H 0.7673 0.0106 0.4490 0.150 Uiso 1 1 calc R A 1
H15B H 0.9185 -0.0071 0.4514 0.150 Uiso 1 1 calc R A 1
C16A C 0.8807(12) 0.0975(7) 0.3645(6) 0.065(3) Uiso 0.50 1 d P B 1
H16A H 0.9669 0.1207 0.3667 0.078 Uiso 0.50 1 calc PR B 1
H16B H 0.8153 0.1436 0.3715 0.078 Uiso 0.50 1 calc PR B 1
C16B C 0.8168(14) 0.1026(9) 0.3515(7) 0.083(4) Uiso 0.50 1 d P B 2
H16C H 0.7224 0.1076 0.3509 0.100 Uiso 0.50 1 calc PR B 2
H16D H 0.8510 0.1611 0.3546 0.100 Uiso 0.50 1 calc PR B 2
C17 C 0.8793(7) 0.0839(3) 0.2916(3) 0.0915(19) Uani 1 1 d . . .
H17A H 0.7987 0.1082 0.2718 0.110 Uiso 1 1 calc R B 1
H17B H 0.9542 0.1172 0.2552 0.110 Uiso 1 1 calc R B 1
C18 C 0.9099(5) -0.1723(3) 0.0700(2) 0.0628(12) Uani 1 1 d . . .
H18A H 0.9695 -0.1212 0.0356 0.075 Uiso 1 1 calc R . .
H18B H 0.8201 -0.1502 0.0682 0.075 Uiso 1 1 calc R . .
C19 C 0.9260(8) -0.2577(4) 0.0497(3) 0.098(2) Uani 1 1 d . . .
H19A H 0.8504 -0.2675 0.0281 0.118 Uiso 1 1 calc R . .
H19B H 1.0047 -0.2512 0.0129 0.118 Uiso 1 1 calc R . .
C20 C 0.9372(7) -0.3370(4) 0.1165(3) 0.0852(17) Uani 1 1 d . . .
H20A H 1.0128 -0.3749 0.1080 0.102 Uiso 1 1 calc R . .
H20B H 0.8585 -0.3780 0.1315 0.102 Uiso 1 1 calc R . .
C21 C 0.9530(6) -0.2985(3) 0.1741(3) 0.0698(14) Uani 1 1 d . . .
H21A H 0.8864 -0.3263 0.2178 0.084 Uiso 1 1 calc R . .
H21B H 1.0393 -0.3139 0.1892 0.084 Uiso 1 1 calc R . .
C22 C 1.1694(5) 0.0591(4) 0.1508(3) 0.0759(15) Uani 1 1 d . . .
H22A H 1.0968 0.1033 0.1436 0.091 Uiso 1 1 calc R C 1
H22B H 1.1990 0.0550 0.1974 0.091 Uiso 1 1 calc R C 1
C23A C 1.2730(9) 0.0962(7) 0.0913(5) 0.048(2) Uiso 0.50 1 d P D 1
H23A H 1.3454 0.1212 0.1070 0.058 Uiso 0.50 1 calc PR D 1
H23B H 1.2436 0.1460 0.0491 0.058 Uiso 0.50 1 calc PR D 1
C23B C 1.3089(12) 0.0607(10) 0.1006(7) 0.075(3) Uiso 0.50 1 d P D 2
H23C H 1.3249 0.1233 0.0616 0.090 Uiso 0.50 1 calc PR D 2
H23D H 1.3780 0.0502 0.1317 0.090 Uiso 0.50 1 calc PR D 2
C24 C 1.3131(5) -0.0009(5) 0.0719(4) 0.0908(19) Uani 1 1 d . . .
H24A H 1.3447 0.0140 0.0187 0.109 Uiso 1 1 calc R D 1
H24B H 1.3797 -0.0362 0.1007 0.109 Uiso 1 1 calc R D 1
C25 C 1.1882(5) -0.0534(4) 0.0945(3) 0.0728(15) Uani 1 1 d . B .
H25A H 1.1359 -0.0331 0.0540 0.087 Uiso 1 1 calc R . .
H25B H 1.2024 -0.1218 0.1076 0.087 Uiso 1 1 calc R . .
C26 C 1.5606(3) 0.3181(2) 0.37443(18) 0.0305(7) Uani 1 1 d . . .
C27 C 1.6552(3) 0.3152(3) 0.4204(2) 0.0391(8) Uani 1 1 d . . .
H27 H 1.7023 0.3729 0.4072 0.047 Uiso 1 1 calc R . .
C28 C 1.6915(4) 0.2449(3) 0.4803(2) 0.0462(9) Uani 1 1 d . . .
H28 H 1.7644 0.2602 0.4979 0.055 Uiso 1 1 calc R . .
C29 C 1.6390(4) 0.1564(3) 0.5186(2) 0.0510(10) Uani 1 1 d . . .
H29 H 1.6744 0.1198 0.5612 0.061 Uiso 1 1 calc R . .
C30 C 1.5398(4) 0.1166(3) 0.5004(2) 0.0496(10) Uani 1 1 d . . .
H30 H 1.5048 0.0592 0.5363 0.059 Uiso 1 1 calc R . .
C31 C 1.4836(4) 0.1476(3) 0.4380(2) 0.0434(9) Uani 1 1 d . . .
H31 H 1.4172 0.1063 0.4378 0.052 Uiso 1 1 calc R . .
C32 C 1.5044(3) 0.2293(2) 0.37282(19) 0.0335(8) Uani 1 1 d . . .
C33 C 1.5611(4) 0.4867(2) 0.3334(2) 0.0378(8) Uani 1 1 d . . .
H33 H 1.5772 0.4744 0.3849 0.045 Uiso 1 1 calc R . .
C34 C 1.6838(4) 0.5294(3) 0.2808(3) 0.0568(11) Uani 1 1 d . . .
H34A H 1.7551 0.4860 0.2927 0.085 Uiso 1 1 calc R . .
H34B H 1.7050 0.5894 0.2856 0.085 Uiso 1 1 calc R . .
H34C H 1.6703 0.5404 0.2301 0.085 Uiso 1 1 calc R . .
C35 C 1.4502(4) 0.5547(3) 0.3185(2) 0.0481(10) Uani 1 1 d . . .
H35A H 1.4388 0.5724 0.2668 0.072 Uiso 1 1 calc R . .
H35B H 1.4699 0.6112 0.3289 0.072 Uiso 1 1 calc R . .
H35C H 1.3705 0.5242 0.3502 0.072 Uiso 1 1 calc R . .
C36 C 1.4277(4) 0.1465(3) 0.3018(2) 0.0483(10) Uani 1 1 d . . .
H36 H 1.4692 0.0926 0.3363 0.058 Uiso 1 1 calc R . .
C37 C 1.4777(5) 0.1516(3) 0.2230(3) 0.0658(13) Uani 1 1 d . . .
H37A H 1.4385 0.2046 0.1885 0.099 Uiso 1 1 calc R . .
H37B H 1.4549 0.0928 0.2168 0.099 Uiso 1 1 calc R . .
H37C H 1.5720 0.1605 0.2133 0.099 Uiso 1 1 calc R . .
C38 C 1.2818(5) 0.1308(3) 0.3201(3) 0.0671(13) Uani 1 1 d . . .
H38A H 1.2532 0.1255 0.3715 0.101 Uiso 1 1 calc R . .
H38B H 1.2586 0.0726 0.3131 0.101 Uiso 1 1 calc R . .
H38C H 1.2396 0.1841 0.2876 0.101 Uiso 1 1 calc R . .
C39 C 1.7463(4) 0.3443(4) 0.1933(3) 0.0720(15) Uani 1 1 d . . .
H39A H 1.7501 0.3705 0.2328 0.086 Uiso 1 1 calc R E 1
H39B H 1.7419 0.2747 0.2152 0.086 Uiso 1 1 calc R E 1
C40A C 1.8565(10) 0.3747(9) 0.1377(6) 0.069(3) Uiso 0.50 1 d P F 1
H40A H 1.9266 0.3287 0.1481 0.082 Uiso 0.50 1 calc PR F 1
H40B H 1.8893 0.4368 0.1348 0.082 Uiso 0.50 1 calc PR F 1
C40B C 1.8501(9) 0.3289(8) 0.1392(5) 0.060(3) Uiso 0.50 1 d P F 2
H40C H 1.8577 0.2610 0.1464 0.072 Uiso 0.50 1 calc PR F 2
H40D H 1.9341 0.3534 0.1434 0.072 Uiso 0.50 1 calc PR F 2
C41 C 1.8108(5) 0.3815(5) 0.0670(3) 0.093(2) Uani 1 1 d . . .
H41A H 1.8415 0.4415 0.0276 0.111 Uiso 1 1 calc R F 1
H41B H 1.8436 0.3286 0.0510 0.111 Uiso 1 1 calc R F 1
C42 C 1.6671(4) 0.3773(4) 0.0830(2) 0.0668(13) Uani 1 1 d . F .
H42A H 1.6301 0.4321 0.0478 0.080 Uiso 1 1 calc R . .
H42B H 1.6329 0.3188 0.0798 0.080 Uiso 1 1 calc R . .
C43 C 1.5338(5) 0.5979(4) 0.0849(3) 0.0753(15) Uani 1 1 d . . .
H43A H 1.5316 0.5716 0.0453 0.090 Uiso 1 1 calc R . .
H43B H 1.6207 0.5879 0.0999 0.090 Uiso 1 1 calc R . .
C44 C 1.5052(5) 0.7008(3) 0.0584(3) 0.0675(13) Uani 1 1 d . . .
H44A H 1.5176 0.7268 0.0039 0.081 Uiso 1 1 calc R . .
H44B H 1.5623 0.7361 0.0763 0.081 Uiso 1 1 calc R . .
C45 C 1.3666(5) 0.7067(3) 0.0898(3) 0.0750(15) Uani 1 1 d . . .
H45A H 1.3146 0.7368 0.0500 0.090 Uiso 1 1 calc R . .
H45B H 1.3591 0.7437 0.1232 0.090 Uiso 1 1 calc R . .
C46 C 1.3213(4) 0.6060(3) 0.1317(3) 0.0592(12) Uani 1 1 d . . .
H46A H 1.2650 0.6012 0.1784 0.071 Uiso 1 1 calc R . .
H46B H 1.2724 0.5822 0.1020 0.071 Uiso 1 1 calc R . .
C47 C 1.0953(4) 0.4204(4) 0.2786(3) 0.0738(15) Uani 1 1 d . . .
H47A H 1.0988 0.4343 0.2251 0.089 Uiso 1 1 calc R G 1
H47B H 1.0617 0.4760 0.2908 0.089 Uiso 1 1 calc R G 1
C48A C 1.0136(10) 0.3375(7) 0.3207(6) 0.060(2) Uiso 0.50 1 d P H 1
H48A H 1.0277 0.2868 0.2993 0.073 Uiso 0.50 1 calc PR H 1
H48B H 0.9207 0.3526 0.3258 0.073 Uiso 0.50 1 calc PR H 1
C48B C 1.0015(12) 0.3659(9) 0.3443(7) 0.080(3) Uiso 0.50 1 d P H 2
H48C H 0.9455 0.4096 0.3624 0.097 Uiso 0.50 1 calc PR H 2
H48D H 0.9457 0.3249 0.3307 0.097 Uiso 0.50 1 calc PR H 2
C49 C 1.0707(5) 0.3105(4) 0.3998(3) 0.0882(18) Uani 1 1 d . . .
H49A H 1.0147 0.3353 0.4343 0.106 Uiso 1 1 calc R H 1
H49B H 1.0765 0.2415 0.4233 0.106 Uiso 1 1 calc R H 1
C50 C 1.2019(5) 0.3567(4) 0.3789(3) 0.0694(14) Uani 1 1 d . F .
H50A H 1.2058 0.4060 0.4011 0.083 Uiso 1 1 calc R . .
H50B H 1.2688 0.3098 0.3956 0.083 Uiso 1 1 calc R . .
Ca1 Ca 0.91468(7) -0.10338(5) 0.22343(4) 0.03316(16) Uani 1 1 d . . .
Ca2 Ca 1.42666(6) 0.38763(5) 0.22530(4) 0.03251(16) Uani 1 1 d . . .
N1 N 0.7353(3) -0.20839(19) 0.29597(16) 0.0325(6) Uani 1 1 d . B .
N2 N 0.9803(3) -0.2312(2) 0.32548(16) 0.0379(7) Uani 1 1 d . B .
N3 N 1.5233(3) 0.39707(19) 0.32741(15) 0.0307(6) Uani 1 1 d . F .
N4 N 1.4664(3) 0.23457(19) 0.31066(16) 0.0351(7) Uani 1 1 d . F .
O1 O 0.8867(3) -0.0164(2) 0.30756(16) 0.0593(8) Uani 1 1 d . B .
O2 O 0.9399(3) -0.19862(18) 0.14491(14) 0.0453(6) Uani 1 1 d . B .
O3 O 1.1232(3) -0.03295(19) 0.15723(15) 0.0494(7) Uani 1 1 d . B .
O4 O 1.6357(2) 0.3788(2) 0.15728(14) 0.0524(7) Uani 1 1 d . F .
O5 O 1.4373(2) 0.55311(18) 0.14602(14) 0.0456(6) Uani 1 1 d . F .
O6 O 1.2211(2) 0.3976(2) 0.29947(15) 0.0526(7) Uani 1 1 d . F .
I1 I 0.80353(3) 0.066741(19) 0.105622(15) 0.05264(9) Uani 1 1 d . B .
I2 I 1.26472(3) 0.36297(2) 0.109740(15) 0.04991(9) Uani 1 1 d . F .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.1(3) . . ?
N1 C1 C7 116.6(3) . . ?
C2 C1 C7 119.9(3) . . ?
C3 C2 C1 131.7(4) . . ?
C2 C3 C4 129.5(4) . . ?
C5 C4 C3 124.7(4) . . ?
C4 C5 C6 129.9(4) . . ?
C5 C6 C7 133.2(4) . . ?
N2 C7 C6 124.6(3) . . ?
N2 C7 C1 115.0(3) . . ?
C6 C7 C1 120.2(3) . . ?
N1 C8 C10 109.0(3) . . ?
N1 C8 C9 110.3(3) . . ?
C10 C8 C9 111.8(4) . . ?
N2 C11 C13 111.9(4) . . ?
N2 C11 C12 109.0(4) . . ?
C13 C11 C12 110.4(4) . . ?
C15 C14 O1 106.6(5) . . ?
C16A C15 C14 110.6(6) . . ?
C16A C15 C16B 26.9(6) . . ?
C14 C15 C16B 100.2(6) . . ?
C15 C16A C17 105.9(7) . . ?
C17 C16B C15 100.9(8) . . ?
C16B C17 O1 110.3(7) . . ?
C16B C17 C16A 29.4(6) . . ?
O1 C17 C16A 105.3(6) . . ?
O2 C18 C19 106.4(4) . . ?
C20 C19 C18 107.5(4) . . ?
C19 C20 C21 107.5(4) . . ?
O2 C21 C20 108.2(4) . . ?
C23A C22 O3 113.2(5) . . ?
C23A C22 C23B 22.9(5) . . ?
O3 C22 C23B 98.6(6) . . ?
C22 C23A C24 99.9(6) . . ?
C24 C23B C22 111.2(9) . . ?
C23B C24 C25 109.1(7) . . ?
C23B C24 C23A 18.9(7) . . ?
C25 C24 C23A 101.4(5) . . ?
O3 C25 C24 106.7(4) . . ?
N3 C26 C27 123.4(3) . . ?
N3 C26 C32 115.5(3) . . ?
C27 C26 C32 120.9(3) . . ?
C28 C27 C26 132.4(4) . . ?
C29 C28 C27 130.3(4) . . ?
C30 C29 C28 125.2(4) . . ?
C31 C30 C29 129.4(4) . . ?
C30 C31 C32 133.1(4) . . ?
N4 C32 C31 123.3(3) . . ?
N4 C32 C26 115.9(3) . . ?
C31 C32 C26 120.6(3) . . ?
N3 C33 C35 109.1(3) . . ?
N3 C33 C34 111.7(3) . . ?
C35 C33 C34 110.6(3) . . ?
N4 C36 C38 111.1(3) . . ?
N4 C36 C37 108.6(3) . . ?
C38 C36 C37 111.4(4) . . ?
C40A C39 O4 106.0(6) . . ?
C40A C39 C40B 27.5(5) . . ?
O4 C39 C40B 108.5(5) . . ?
C39 C40A C41 105.6(7) . . ?
C39 C40B C41 104.6(7) . . ?
C40B C41 C42 103.5(5) . . ?
C40B C41 C40A 26.7(5) . . ?
C42 C41 C40A 106.0(5) . . ?
O4 C42 C41 105.2(4) . . ?
O5 C43 C44 107.0(4) . . ?
C43 C44 C45 105.2(4) . . ?
C44 C45 C46 105.2(4) . . ?
O5 C46 C45 105.7(4) . . ?
O6 C47 C48A 105.6(6) . . ?
O6 C47 C48B 105.6(6) . . ?
C48A C47 C48B 28.6(5) . . ?
C47 C48A C49 98.2(6) . . ?
C49 C48B C47 108.9(8) . . ?
C48B C49 C50 104.1(6) . . ?
C48B C49 C48A 25.8(6) . . ?
C50 C49 C48A 104.5(5) . . ?
O6 C50 C49 105.3(4) . . ?
O1 Ca1 N1 90.65(10) . . ?
O1 Ca1 N2 85.28(10) . . ?
N1 Ca1 N2 67.75(10) . . ?
O1 Ca1 O2 176.81(10) . . ?
N1 Ca1 O2 86.83(9) . . ?
N2 Ca1 O2 91.95(10) . . ?
O1 Ca1 O3 96.45(10) . . ?
N1 Ca1 O3 166.21(10) . . ?
N2 Ca1 O3 100.98(10) . . ?
O2 Ca1 O3 85.62(9) . . ?
O1 Ca1 I1 89.37(8) . . ?
N1 Ca1 I1 107.85(7) . . ?
N2 Ca1 I1 172.98(7) . . ?
O2 Ca1 I1 93.25(7) . . ?
O3 Ca1 I1 84.11(7) . . ?
O4 Ca2 N4 87.01(10) . . ?
O4 Ca2 N3 91.49(9) . . ?
N4 Ca2 N3 67.53(9) . . ?
O4 Ca2 O6 176.83(10) . . ?
N4 Ca2 O6 91.94(10) . . ?
N3 Ca2 O6 85.34(9) . . ?
O4 Ca2 O5 84.93(10) . . ?
N4 Ca2 O5 165.64(10) . . ?
N3 Ca2 O5 100.78(9) . . ?
O6 Ca2 O5 95.47(10) . . ?
O4 Ca2 I2 96.09(7) . . ?
N4 Ca2 I2 109.15(7) . . ?
N3 Ca2 I2 171.59(7) . . ?
O6 Ca2 I2 87.08(7) . . ?
O5 Ca2 I2 83.56(7) . . ?
C1 N1 C8 119.6(3) . . ?
C1 N1 Ca1 117.6(2) . . ?
C8 N1 Ca1 121.4(2) . . ?
C7 N2 C11 118.1(3) . . ?
C7 N2 Ca1 117.5(2) . . ?
C11 N2 Ca1 123.3(2) . . ?
C26 N3 C33 117.9(3) . . ?
C26 N3 Ca2 118.2(2) . . ?
C33 N3 Ca2 123.3(2) . . ?
C32 N4 C36 118.4(3) . . ?
C32 N4 Ca2 118.6(2) . . ?
C36 N4 Ca2 122.1(2) . . ?
C14 O1 C17 107.7(3) . . ?
C14 O1 Ca1 121.9(3) . . ?
C17 O1 Ca1 129.2(3) . . ?
C21 O2 C18 109.0(3) . . ?
C21 O2 Ca1 121.8(2) . . ?
C18 O2 Ca1 127.3(2) . . ?
C25 O3 C22 107.0(3) . . ?
C25 O3 Ca1 122.7(2) . . ?
C22 O3 Ca1 124.8(3) . . ?
C39 O4 C42 106.9(3) . . ?
C39 O4 Ca2 122.0(2) . . ?
C42 O4 Ca2 128.6(2) . . ?
C43 O5 C46 106.0(3) . . ?
C43 O5 Ca2 126.9(3) . . ?
C46 O5 Ca2 121.2(2) . . ?
C47 O6 C50 106.6(3) . . ?
C47 O6 Ca2 130.2(3) . . ?
C50 O6 Ca2 121.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.309(4) . ?
C1 C2 1.441(5) . ?
C1 C7 1.493(5) . ?
C2 C3 1.368(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.370(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.417(5) . ?
C7 N2 1.325(4) . ?
C8 N1 1.480(5) . ?
C8 C10 1.516(6) . ?
C8 C9 1.522(5) . ?
C11 N2 1.471(5) . ?
C11 C13 1.505(7) . ?
C11 C12 1.520(7) . ?
C14 C15 1.439(7) . ?
C14 O1 1.440(6) . ?
C15 C16A 1.398(12) . ?
C15 C16B 1.642(15) . ?
C16A C17 1.513(12) . ?
C16B C17 1.363(13) . ?
C17 O1 1.442(5) . ?
C18 O2 1.463(5) . ?
C18 C19 1.476(7) . ?
C19 C20 1.455(8) . ?
C20 C21 1.467(6) . ?
C21 O2 1.430(5) . ?
C22 C23A 1.429(10) . ?
C22 O3 1.447(5) . ?
C22 C23B 1.625(13) . ?
C23A C24 1.666(11) . ?
C23B C24 1.239(12) . ?
C24 C25 1.477(7) . ?
C25 O3 1.433(5) . ?
C26 N3 1.322(4) . ?
C26 C27 1.429(5) . ?
C26 C32 1.496(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.372(6) . ?
C29 C30 1.368(6) . ?
C30 C31 1.366(6) . ?
C31 C32 1.430(5) . ?
C32 N4 1.314(4) . ?
C33 N3 1.473(4) . ?
C33 C35 1.520(5) . ?
C33 C34 1.520(5) . ?
C36 N4 1.478(4) . ?
C36 C38 1.520(6) . ?
C36 C37 1.526(6) . ?
C39 C40A 1.424(11) . ?
C39 O4 1.439(5) . ?
C39 C40B 1.468(10) . ?
C40A C41 1.503(12) . ?
C40B C41 1.478(12) . ?
C41 C42 1.487(7) . ?
C42 O4 1.448(5) . ?
C43 O5 1.421(5) . ?
C43 C44 1.498(7) . ?
C44 C45 1.499(7) . ?
C45 C46 1.510(6) . ?
C46 O5 1.443(5) . ?
C47 O6 1.436(5) . ?
C47 C48A 1.456(11) . ?
C47 C48B 1.491(12) . ?
C48A C49 1.661(12) . ?
C48B C49 1.409(13) . ?
C49 C50 1.493(7) . ?
C50 O6 1.445(5) . ?
Ca1 O1 2.420(3) . ?
Ca1 N1 2.423(3) . ?
Ca1 N2 2.423(3) . ?
Ca1 O2 2.427(2) . ?
Ca1 O3 2.428(3) . ?
Ca1 I1 3.1365(8) . ?
Ca2 O4 2.404(2) . ?
Ca2 N4 2.410(3) . ?
Ca2 N3 2.424(3) . ?
Ca2 O6 2.434(3) . ?
Ca2 O5 2.443(3) . ?
Ca2 I2 3.1533(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 153.3(4) . . . . ?
C7 C1 C2 C3 -34.0(6) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C2 C3 C4 C5 12.7(7) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C4 C5 C6 C7 -8.5(8) . . . . ?
C5 C6 C7 N2 169.1(4) . . . . ?
C5 C6 C7 C1 -15.3(6) . . . . ?
N1 C1 C7 N2 27.9(4) . . . . ?
C2 C1 C7 N2 -145.3(3) . . . . ?
N1 C1 C7 C6 -148.1(3) . . . . ?
C2 C1 C7 C6 38.7(5) . . . . ?
O1 C14 C15 C16A 5.8(10) . . . . ?
O1 C14 C15 C16B 31.6(8) . . . . ?
C14 C15 C16A C17 6.5(12) . . . . ?
C16B C15 C16A C17 -64.5(14) . . . . ?
C16A C15 C16B C17 78.8(15) . . . . ?
C14 C15 C16B C17 -37.1(10) . . . . ?
C15 C16B C17 O1 28.7(11) . . . . ?
C15 C16B C17 C16A -56.4(13) . . . . ?
C15 C16A C17 C16B 88.0(16) . . . . ?
C15 C16A C17 O1 -16.4(10) . . . . ?
O2 C18 C19 C20 12.1(7) . . . . ?
C18 C19 C20 C21 -10.6(8) . . . . ?
C19 C20 C21 O2 5.1(7) . . . . ?
O3 C22 C23A C24 -13.9(8) . . . . ?
C23B C22 C23A C24 39.3(15) . . . . ?
C23A C22 C23B C24 -116(2) . . . . ?
O3 C22 C23B C24 16.1(11) . . . . ?
C22 C23B C24 C25 -0.1(12) . . . . ?
C22 C23B C24 C23A 68(2) . . . . ?
C22 C23A C24 C23B -88(2) . . . . ?
C22 C23A C24 C25 28.8(8) . . . . ?
C23B C24 C25 O3 -16.6(10) . . . . ?
C23A C24 C25 O3 -34.5(6) . . . . ?
N3 C26 C27 C28 167.4(4) . . . . ?
C32 C26 C27 C28 -17.4(6) . . . . ?
C26 C27 C28 C29 -6.2(7) . . . . ?
C27 C28 C29 C30 4.8(7) . . . . ?
C28 C29 C30 C31 9.7(7) . . . . ?
C29 C30 C31 C32 -1.5(8) . . . . ?
C30 C31 C32 N4 160.5(4) . . . . ?
C30 C31 C32 C26 -25.5(6) . . . . ?
N3 C26 C32 N4 24.4(4) . . . . ?
C27 C26 C32 N4 -151.1(3) . . . . ?
N3 C26 C32 C31 -150.0(3) . . . . ?
C27 C26 C32 C31 34.5(5) . . . . ?
O4 C39 C40A C41 -28.6(9) . . . . ?
C40B C39 C40A C41 70.8(14) . . . . ?
C40A C39 C40B C41 -72.9(14) . . . . ?
O4 C39 C40B C41 16.4(9) . . . . ?
C39 C40B C41 C42 -30.2(9) . . . . ?
C39 C40B C41 C40A 68.5(13) . . . . ?
C39 C40A C41 C40B -74.6(14) . . . . ?
C39 C40A C41 C42 13.8(10) . . . . ?
C40B C41 C42 O4 33.5(7) . . . . ?
C40A C41 C42 O4 6.0(8) . . . . ?
O5 C43 C44 C45 -18.8(6) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C44 C45 C46 O5 20.4(5) . . . . ?
O6 C47 C48A C49 40.0(7) . . . . ?
C48B C47 C48A C49 -54.1(13) . . . . ?
O6 C47 C48B C49 -2.4(10) . . . . ?
C48A C47 C48B C49 91.5(16) . . . . ?
C47 C48B C49 C50 20.0(10) . . . . ?
C47 C48B C49 C48A -74.4(14) . . . . ?
C47 C48A C49 C48B 70.5(14) . . . . ?
C47 C48A C49 C50 -21.9(8) . . . . ?
C48B C49 C50 O6 -30.3(8) . . . . ?
C48A C49 C50 O6 -3.7(7) . . . . ?
C2 C1 N1 C8 -13.0(5) . . . . ?
C7 C1 N1 C8 174.1(3) . . . . ?
C2 C1 N1 Ca1 153.6(3) . . . . ?
C7 C1 N1 Ca1 -19.4(4) . . . . ?
C10 C8 N1 C1 -132.2(3) . . . . ?
C9 C8 N1 C1 104.7(4) . . . . ?
C10 C8 N1 Ca1 61.7(4) . . . . ?
C9 C8 N1 Ca1 -61.3(4) . . . . ?
O1 Ca1 N1 C1 -78.6(2) . . . . ?
N2 Ca1 N1 C1 6.1(2) . . . . ?
O2 Ca1 N1 C1 99.5(2) . . . . ?
O3 Ca1 N1 C1 42.6(5) . . . . ?
I1 Ca1 N1 C1 -168.1(2) . . . . ?
O1 Ca1 N1 C8 87.7(3) . . . . ?
N2 Ca1 N1 C8 172.4(3) . . . . ?
O2 Ca1 N1 C8 -94.2(3) . . . . ?
O3 Ca1 N1 C8 -151.1(4) . . . . ?
I1 Ca1 N1 C8 -1.8(3) . . . . ?
C6 C7 N2 C11 -14.7(5) . . . . ?
C1 C7 N2 C11 169.6(3) . . . . ?
C6 C7 N2 Ca1 153.6(3) . . . . ?
C1 C7 N2 Ca1 -22.1(4) . . . . ?
C13 C11 N2 C7 95.2(4) . . . . ?
C12 C11 N2 C7 -142.5(4) . . . . ?
C13 C11 N2 Ca1 -72.4(4) . . . . ?
C12 C11 N2 Ca1 50.0(4) . . . . ?
O1 Ca1 N2 C7 102.1(3) . . . . ?
N1 Ca1 N2 C7 9.5(2) . . . . ?
O2 Ca1 N2 C7 -76.3(2) . . . . ?
O3 Ca1 N2 C7 -162.2(2) . . . . ?
I1 Ca1 N2 C7 61.6(7) . . . . ?
O1 Ca1 N2 C11 -90.3(3) . . . . ?
N1 Ca1 N2 C11 177.1(3) . . . . ?
O2 Ca1 N2 C11 91.3(3) . . . . ?
O3 Ca1 N2 C11 5.4(3) . . . . ?
I1 Ca1 N2 C11 -130.8(6) . . . . ?
C27 C26 N3 C33 -12.8(4) . . . . ?
C32 C26 N3 C33 171.8(3) . . . . ?
C27 C26 N3 Ca2 158.0(2) . . . . ?
C32 C26 N3 Ca2 -17.5(3) . . . . ?
C35 C33 N3 C26 -141.9(3) . . . . ?
C34 C33 N3 C26 95.6(4) . . . . ?
C35 C33 N3 Ca2 47.9(3) . . . . ?
C34 C33 N3 Ca2 -74.6(4) . . . . ?
O4 Ca2 N3 C26 -80.1(2) . . . . ?
N4 Ca2 N3 C26 6.0(2) . . . . ?
O6 Ca2 N3 C26 100.0(2) . . . . ?
O5 Ca2 N3 C26 -165.3(2) . . . . ?
I2 Ca2 N3 C26 74.3(6) . . . . ?
O4 Ca2 N3 C33 90.1(2) . . . . ?
N4 Ca2 N3 C33 176.2(3) . . . . ?
O6 Ca2 N3 C33 -89.8(2) . . . . ?
O5 Ca2 N3 C33 4.9(2) . . . . ?
I2 Ca2 N3 C33 -115.5(5) . . . . ?
C31 C32 N4 C36 -14.4(5) . . . . ?
C26 C32 N4 C36 171.4(3) . . . . ?
C31 C32 N4 Ca2 154.9(3) . . . . ?
C26 C32 N4 Ca2 -19.3(4) . . . . ?
C38 C36 N4 C32 96.5(4) . . . . ?
C37 C36 N4 C32 -140.6(4) . . . . ?
C38 C36 N4 Ca2 -72.4(4) . . . . ?
C37 C36 N4 Ca2 50.5(4) . . . . ?
O4 Ca2 N4 C32 100.7(3) . . . . ?
N3 Ca2 N4 C32 7.9(2) . . . . ?
O6 Ca2 N4 C32 -76.3(3) . . . . ?
O5 Ca2 N4 C32 44.8(5) . . . . ?
I2 Ca2 N4 C32 -163.9(2) . . . . ?
O4 Ca2 N4 C36 -90.4(3) . . . . ?
N3 Ca2 N4 C36 176.8(3) . . . . ?
O6 Ca2 N4 C36 92.6(3) . . . . ?
O5 Ca2 N4 C36 -146.3(4) . . . . ?
I2 Ca2 N4 C36 5.0(3) . . . . ?
C15 C14 O1 C17 -16.4(7) . . . . ?
C15 C14 O1 Ca1 174.8(5) . . . . ?
C16B C17 O1 C14 -10.4(9) . . . . ?
C16A C17 O1 C14 20.1(8) . . . . ?
C16B C17 O1 Ca1 157.3(7) . . . . ?
C16A C17 O1 Ca1 -172.2(5) . . . . ?
N1 Ca1 O1 C14 35.0(4) . . . . ?
N2 Ca1 O1 C14 -32.6(4) . . . . ?
O2 Ca1 O1 C14 -3(2) . . . . ?
O3 Ca1 O1 C14 -133.1(4) . . . . ?
I1 Ca1 O1 C14 142.9(4) . . . . ?
N1 Ca1 O1 C17 -131.1(5) . . . . ?
N2 Ca1 O1 C17 161.3(5) . . . . ?
O2 Ca1 O1 C17 -168.8(18) . . . . ?
O3 Ca1 O1 C17 60.7(5) . . . . ?
I1 Ca1 O1 C17 -23.3(5) . . . . ?
C20 C21 O2 C18 2.5(6) . . . . ?
C20 C21 O2 Ca1 167.6(4) . . . . ?
C19 C18 O2 C21 -9.0(6) . . . . ?
C19 C18 O2 Ca1 -173.0(4) . . . . ?
O1 Ca1 O2 C21 -16(2) . . . . ?
N1 Ca1 O2 C21 -53.6(3) . . . . ?
N2 Ca1 O2 C21 14.0(3) . . . . ?
O3 Ca1 O2 C21 114.8(3) . . . . ?
I1 Ca1 O2 C21 -161.3(3) . . . . ?
O1 Ca1 O2 C18 146.3(19) . . . . ?
N1 Ca1 O2 C18 108.5(3) . . . . ?
N2 Ca1 O2 C18 176.1(3) . . . . ?
O3 Ca1 O2 C18 -83.0(3) . . . . ?
I1 Ca1 O2 C18 0.8(3) . . . . ?
C24 C25 O3 C22 27.5(6) . . . . ?
C24 C25 O3 Ca1 -177.6(3) . . . . ?
C23A C22 O3 C25 -6.8(7) . . . . ?
C23B C22 O3 C25 -25.2(7) . . . . ?
C23A C22 O3 Ca1 -161.1(5) . . . . ?
C23B C22 O3 Ca1 -179.4(5) . . . . ?
O1 Ca1 O3 C25 -175.7(3) . . . . ?
N1 Ca1 O3 C25 63.7(6) . . . . ?
N2 Ca1 O3 C25 97.8(4) . . . . ?
O2 Ca1 O3 C25 6.7(3) . . . . ?
I1 Ca1 O3 C25 -87.0(3) . . . . ?
O1 Ca1 O3 C22 -25.4(4) . . . . ?
N1 Ca1 O3 C22 -145.9(5) . . . . ?
N2 Ca1 O3 C22 -111.8(4) . . . . ?
O2 Ca1 O3 C22 157.1(4) . . . . ?
I1 Ca1 O3 C22 63.3(4) . . . . ?
C40A C39 O4 C42 33.3(7) . . . . ?
C40B C39 O4 C42 4.6(7) . . . . ?
C40A C39 O4 Ca2 -163.2(6) . . . . ?
C40B C39 O4 Ca2 168.1(5) . . . . ?
C41 C42 O4 C39 -23.7(6) . . . . ?
C41 C42 O4 Ca2 174.2(3) . . . . ?
N4 Ca2 O4 C39 -42.7(4) . . . . ?
N3 Ca2 O4 C39 24.7(4) . . . . ?
O6 Ca2 O4 C39 28(2) . . . . ?
O5 Ca2 O4 C39 125.4(4) . . . . ?
I2 Ca2 O4 C39 -151.6(3) . . . . ?
N4 Ca2 O4 C42 117.0(4) . . . . ?
N3 Ca2 O4 C42 -175.6(4) . . . . ?
O6 Ca2 O4 C42 -172.4(19) . . . . ?
O5 Ca2 O4 C42 -74.9(4) . . . . ?
I2 Ca2 O4 C42 8.0(4) . . . . ?
C44 C43 O5 C46 32.3(5) . . . . ?
C44 C43 O5 Ca2 -174.9(3) . . . . ?
C45 C46 O5 C43 -32.7(5) . . . . ?
C45 C46 O5 Ca2 172.6(3) . . . . ?
O4 Ca2 O5 C43 6.4(4) . . . . ?
N4 Ca2 O5 C43 62.5(6) . . . . ?
N3 Ca2 O5 C43 96.9(4) . . . . ?
O6 Ca2 O5 C43 -176.8(4) . . . . ?
I2 Ca2 O5 C43 -90.4(4) . . . . ?
O4 Ca2 O5 C46 155.4(3) . . . . ?
N4 Ca2 O5 C46 -148.5(4) . . . . ?
N3 Ca2 O5 C46 -114.0(3) . . . . ?
O6 Ca2 O5 C46 -27.7(3) . . . . ?
I2 Ca2 O5 C46 58.7(3) . . . . ?
C48A C47 O6 C50 -46.7(6) . . . . ?
C48B C47 O6 C50 -17.0(7) . . . . ?
C48A C47 O6 Ca2 118.9(5) . . . . ?
C48B C47 O6 Ca2 148.6(6) . . . . ?
C49 C50 O6 C47 29.4(5) . . . . ?
C49 C50 O6 Ca2 -137.7(3) . . . . ?
O4 Ca2 O6 C47 159.6(19) . . . . ?
N4 Ca2 O6 C47 -129.9(4) . . . . ?
N3 Ca2 O6 C47 162.8(4) . . . . ?
O5 Ca2 O6 C47 62.4(4) . . . . ?
I2 Ca2 O6 C47 -20.8(4) . . . . ?
O4 Ca2 O6 C50 -37(2) . . . . ?
N4 Ca2 O6 C50 33.8(3) . . . . ?
N3 Ca2 O6 C50 -33.5(3) . . . . ?
O5 Ca2 O6 C50 -133.9(3) . . . . ?
I2 Ca2 O6 C50 142.8(3) . . . . ?
