#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106514.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_7106514
loop_
_publ_author_name
'Masaki Yamamura'
'Junya Miyake'
'Yuki Imamura'
'Tatsuya Nabeshima'
_publ_section_title
;
 Ca2+-induced Folding of a Chiral Ditopic Receptor Based on a Pybox Ligand
 and Enhancement of Anion Recognition
;
_journal_name_full               Chem.Commun.
_journal_page_first              6801
_journal_paper_doi               10.1039/c0cc05799a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H46 Ca Cl2 N6 O12'
_chemical_formula_sum            'C34 H46 Ca Cl2 N6 O12'
_chemical_formula_weight         841.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.419(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.061(6)
_cell_length_b                   11.823(4)
_cell_length_c                   21.703(7)
_cell_measurement_temperature    100
_cell_volume                     4129(2)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22542
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         15952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0622
_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)+(0.0000P)²+2.6713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                11697
_reflns_number_total             15952
_reflns_threshold_expression     >2sigma
_cod_data_source_file            c0cc05799a.txt
_cod_data_source_block           pyboxca2
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7106514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca3 Ca 0.74409(5) 0.15845(7) 0.48699(4) 0.0254(2) Uani 1 1 d . . .
Cl3 Cl 0.88086(7) 0.23755(10) 0.39171(6) 0.0333(3) Uani 1 1 d . . .
Ca2 Ca 0.75683(5) 0.75486(7) 0.01684(4) 0.02279(19) Uani 1 1 d . . .
O17 O 0.61105(19) 0.1633(3) 0.64165(16) 0.0388(8) Uani 1 1 d . . .
N1 N 0.8893(2) 0.1134(3) 0.56788(18) 0.0269(8) Uani 1 1 d . . .
N2 N 0.7638(2) -0.0419(3) 0.4466(2) 0.0309(9) Uani 1 1 d . . .
O18 O 1.02145(18) 0.1740(3) 0.61494(17) 0.0375(8) Uani 1 1 d . . .
O19 O 0.48599(17) 0.7697(3) -0.12843(16) 0.0330(8) Uani 1 1 d . . .
O20 O 0.68344(19) 0.5409(3) 0.46304(17) 0.0386(8) Uani 1 1 d . . .
O21 O 0.91221(19) 0.7378(3) -0.12287(16) 0.0329(7) Uani 1 1 d . . .
N3 N 0.8185(2) 0.9524(3) 0.0567(2) 0.0312(9) Uani 1 1 d . . .
N4 N 0.6800(2) 0.3526(3) 0.44524(18) 0.0269(8) Uani 1 1 d . . .
N5 N 0.6662(2) 0.9244(3) -0.0356(2) 0.0301(9) Uani 1 1 d . . .
N6 N 0.6158(2) 0.7071(3) -0.07097(18) 0.0274(8) Uani 1 1 d . . .
N7 N 0.7050(2) -0.0019(3) 0.54752(18) 0.0286(8) Uani 1 1 d . . .
C25 C 0.7210(3) 0.4386(4) 0.4737(2) 0.0279(10) Uani 1 1 d . . .
C34 C 0.9401(3) 0.1955(4) 0.5836(2) 0.0310(10) Uani 1 1 d . . .
N8 N 0.8368(2) 0.3289(3) 0.53167(18) 0.0259(8) Uani 1 1 d . . .
N9 N 0.8052(2) 0.5840(3) -0.03349(17) 0.0238(7) Uani 1 1 d . . .
C42 C 0.6856(3) -0.2016(4) 0.5590(2) 0.0367(11) Uani 1 1 d . . .
H1 H 0.6936 -0.2753 0.5474 0.044 Uiso 1 1 calc R . .
O22 O 0.7841(2) -0.2256(3) 0.47504(17) 0.0390(8) Uani 1 1 d . . .
C33 C 0.9158(3) 0.3156(4) 0.5712(2) 0.0276(10) Uani 1 1 d . . .
C46 C 0.6659(3) 0.0170(4) 0.5909(2) 0.0315(11) Uani 1 1 d . . .
C31 C 0.9380(3) 0.5145(4) 0.5830(3) 0.0401(12) Uani 1 1 d . . .
H2 H 0.9718 0.5763 0.6002 0.048 Uiso 1 1 calc R . .
C48 C 0.7554(3) -0.1218(4) 0.4824(2) 0.0306(10) Uani 1 1 d . . .
O23 O 0.7142(2) 0.3714(3) 0.03723(19) 0.0450(9) Uani 1 1 d . . .
N10 N 0.6907(2) 0.2171(3) 0.58182(18) 0.0308(9) Uani 1 1 d . . .
C29 C 0.8086(3) 0.4344(4) 0.5177(2) 0.0267(10) Uani 1 1 d . . .
C43 C 0.7140(3) -0.1103(4) 0.5320(2) 0.0312(10) Uani 1 1 d . . .
C45 C 0.6343(3) -0.0696(5) 0.6193(2) 0.0388(12) Uani 1 1 d . . .
H3 H 0.6063 -0.0536 0.6484 0.047 Uiso 1 1 calc R . .
C39 C 0.9144(3) -0.0331(4) 0.6548(2) 0.0337(11) Uani 1 1 d . . .
H21 H 0.8537 -0.0402 0.6401 0.040 Uiso 1 1 calc R . .
C30 C 0.8559(3) 0.5297(4) 0.5422(2) 0.0355(11) Uani 1 1 d . . .
H4 H 0.8336 0.6018 0.5318 0.043 Uiso 1 1 calc R . .
C23 C 0.5969(3) 0.5169(4) 0.4247(3) 0.0391(12) Uani 1 1 d . . .
H29 H 0.5772 0.5683 0.3879 0.047 Uiso 1 1 calc R . .
H30 H 0.5615 0.5238 0.4514 0.047 Uiso 1 1 calc R . .
C13 C 0.7780(3) 1.0371(4) 0.0259(3) 0.0336(11) Uani 1 1 d . . .
C59 C 0.8132(3) 0.3827(4) -0.0462(2) 0.0321(10) Uani 1 1 d . . .
H5 H 0.8017 0.3103 -0.0347 0.038 Uiso 1 1 calc R . .
C32 C 0.9678(3) 0.4053(5) 0.5975(2) 0.0355(11) Uani 1 1 d . . .
H6 H 1.0222 0.3927 0.6245 0.043 Uiso 1 1 calc R . .
C22 C 0.5981(3) 0.3950(4) 0.4014(2) 0.0286(10) Uani 1 1 d . A .
H13 H 0.5528 0.3515 0.4082 0.034 Uiso 1 1 calc R . .
C64 C 0.8549(3) 0.3987(4) -0.0908(3) 0.0365(11) Uani 1 1 d . . .
H7 H 0.8714 0.3369 -0.1100 0.044 Uiso 1 1 calc R . .
C71 C 0.6882(3) 0.5153(5) 0.1041(2) 0.0386(12) Uani 1 1 d . A .
H14 H 0.6381 0.5597 0.0996 0.046 Uiso 1 1 calc R . .
C63 C 0.8717(3) 0.5086(4) -0.1063(2) 0.0321(11) Uani 1 1 d . . .
H8 H 0.8996 0.5217 -0.1358 0.038 Uiso 1 1 calc R . .
C3 C 0.5355(3) 0.9988(4) -0.1046(3) 0.0390(12) Uani 1 1 d . . .
H9 H 0.4821 0.9855 -0.1332 0.047 Uiso 1 1 calc R . .
O24 O 0.8145(2) 1.1405(3) 0.0343(2) 0.0451(9) Uani 1 1 d . . .
C4 C 0.5640(3) 1.1072(4) -0.0886(3) 0.0453(14) Uani 1 1 d . . .
H10 H 0.5301 1.1685 -0.1067 0.054 Uiso 1 1 calc R . .
C50 C 0.8002(3) -0.0926(4) 0.3995(3) 0.0383(12) Uani 1 1 d . B .
H15 H 0.8483 -0.0480 0.3988 0.046 Uiso 1 1 calc R . .
C67 C 0.9253(3) 0.8603(4) -0.1176(3) 0.0372(11) Uani 1 1 d . . .
H31 H 0.9217 0.8929 -0.1594 0.045 Uiso 1 1 calc R . .
H32 H 0.9789 0.8786 -0.0858 0.045 Uiso 1 1 calc R . .
C37 C 1.0284(3) 0.0522(4) 0.6125(3) 0.0378(12) Uani 1 1 d . . .
H33 H 1.0636 0.0225 0.6541 0.045 Uiso 1 1 calc R . .
H34 H 1.0510 0.0297 0.5788 0.045 Uiso 1 1 calc R . .
C44 C 0.6456(3) -0.1807(5) 0.6030(3) 0.0442(13) Uani 1 1 d . . .
H11 H 0.6261 -0.2403 0.6219 0.053 Uiso 1 1 calc R . .
C38 C 0.9381(3) 0.0103(4) 0.5963(2) 0.0309(11) Uani 1 1 d . . .
H16 H 0.9269 -0.0488 0.5628 0.037 Uiso 1 1 calc R . .
C62 C 0.8457(2) 0.5974(4) -0.0766(2) 0.0243(9) Uani 1 1 d . . .
N11 N 0.7295(2) 0.5597(3) 0.05758(19) 0.0307(9) Uani 1 1 d . . .
C20 C 0.6043(3) 0.5507(4) -0.1495(3) 0.0384(12) Uani 1 1 d . . .
H22 H 0.6640 0.5400 -0.1270 0.046 Uiso 1 1 calc R . .
C11 C 0.5656(3) 0.7900(4) -0.0916(2) 0.0262(9) Uani 1 1 d . . .
C16 C 0.8981(3) 0.9984(4) 0.1022(2) 0.0347(11) Uani 1 1 d . . .
H17 H 0.9448 0.9536 0.0987 0.042 Uiso 1 1 calc R . .
N12 N 0.8269(2) 0.7993(3) -0.06912(18) 0.0270(8) Uani 1 1 d . . .
C69 C 0.7437(3) 0.4733(4) 0.0279(2) 0.0287(10) Uani 1 1 d . . .
C51 C 0.8291(3) -0.2097(5) 0.4288(3) 0.0424(13) Uani 1 1 d . . .
H35 H 0.8144 -0.2677 0.3952 0.051 Uiso 1 1 calc R . .
H36 H 0.8887 -0.2112 0.4509 0.051 Uiso 1 1 calc R . .
C58 C 0.7834(3) 0.3021(5) 0.7211(2) 0.0426(12) Uani 1 1 d . . .
H45 H 0.7472 0.3093 0.7467 0.064 Uiso 1 1 calc R . .
H46 H 0.8382 0.3272 0.7464 0.064 Uiso 1 1 calc R . .
H47 H 0.7855 0.2244 0.7090 0.064 Uiso 1 1 calc R . .
C60 C 0.7892(3) 0.4777(4) -0.0193(2) 0.0253(9) Uani 1 1 d . . .
C54 C 0.6711(3) 0.3243(4) 0.6098(2) 0.0333(11) Uani 1 1 d . . .
H18 H 0.6478 0.3789 0.5745 0.040 Uiso 1 1 calc R . .
C52 C 0.6573(3) 0.1380(4) 0.6040(2) 0.0318(11) Uani 1 1 d . . .
C2 C 0.5883(3) 0.9102(4) -0.0771(2) 0.0288(10) Uani 1 1 d . . .
C9 C 0.5683(3) 0.6042(4) -0.0998(2) 0.0337(11) Uani 1 1 d . . .
H19 H 0.5730 0.5495 -0.0648 0.040 Uiso 1 1 calc R . .
C65 C 0.8601(2) 0.7171(4) -0.0889(2) 0.0229(9) Uani 1 1 d . . .
C40 C 0.9505(3) -0.1506(4) 0.6758(3) 0.0441(13) Uani 1 1 d . . .
H48 H 1.0100 -0.1469 0.6900 0.066 Uiso 1 1 calc R . .
H49 H 0.9309 -0.2018 0.6396 0.066 Uiso 1 1 calc R . .
H50 H 0.9332 -0.1770 0.7112 0.066 Uiso 1 1 calc R . .
C57 C 0.7504(3) 0.3743(4) 0.6599(2) 0.0346(11) Uani 1 1 d . . .
H23 H 0.7933 0.3756 0.6390 0.041 Uiso 1 1 calc R . .
C55 C 0.6027(3) 0.2870(5) 0.6374(3) 0.0444(13) Uani 1 1 d . . .
H37 H 0.6116 0.3200 0.6801 0.053 Uiso 1 1 calc R . .
H38 H 0.5481 0.3089 0.6083 0.053 Uiso 1 1 calc R . .
C17 C 0.8978(4) 0.9950(6) 0.1725(3) 0.0570(17) Uani 1 1 d . . .
H24 H 0.8869 0.9168 0.1821 0.068 Uiso 1 1 calc R . .
C8 C 0.4780(3) 0.6462(4) -0.1268(3) 0.0434(13) Uani 1 1 d . . .
H39 H 0.4501 0.6164 -0.1703 0.052 Uiso 1 1 calc R . .
H40 H 0.4471 0.6241 -0.0984 0.052 Uiso 1 1 calc R . .
C5 C 0.6440(3) 1.1246(4) -0.0450(3) 0.0433(13) Uani 1 1 d . . .
H12 H 0.6644 1.1972 -0.0330 0.052 Uiso 1 1 calc R . .
C27 C 0.5940(3) 0.3861(6) 0.3300(2) 0.0497(15) Uani 1 1 d . . .
H126 H 0.5983 0.3045 0.3237 0.060 Uiso 0.426(10) 1 calc PR A 1
H127 H 0.6307 0.4452 0.3233 0.060 Uiso 0.574(10) 1 calc PR A 2
C6 C 0.6916(3) 1.0306(4) -0.0205(3) 0.0338(11) Uani 1 1 d . . .
C26 C 0.5067(4) 0.4143(8) 0.2846(3) 0.083(3) Uani 1 1 d . A .
H51 H 0.5068 0.4202 0.2406 0.124 Uiso 1 1 calc R . .
H52 H 0.4891 0.4849 0.2976 0.124 Uiso 1 1 calc R . .
H53 H 0.4690 0.3555 0.2872 0.124 Uiso 1 1 calc R . .
C19 C 0.9843(4) 1.0273(7) 0.2196(3) 0.066(2) Uani 1 1 d . . .
H69 H 1.0239 0.9710 0.2176 0.099 Uiso 1 1 calc R . .
H70 H 0.9826 1.0317 0.2633 0.099 Uiso 1 1 calc R . .
H71 H 1.0003 1.0994 0.2072 0.099 Uiso 1 1 calc R . .
C15 C 0.9010(3) 1.1180(4) 0.0750(3) 0.0438(13) Uani 1 1 d . . .
H41 H 0.9200 1.1728 0.1101 0.053 Uiso 1 1 calc R . .
H42 H 0.9376 1.1203 0.0491 0.053 Uiso 1 1 calc R . .
C72 C 0.6632(3) 0.3951(5) 0.0785(3) 0.0465(14) Uani 1 1 d . . .
H43 H 0.6751 0.3415 0.1143 0.056 Uiso 1 1 calc R . .
H44 H 0.6045 0.3914 0.0533 0.056 Uiso 1 1 calc R . .
C18 C 0.6589(4) -0.1669(7) 0.3274(3) 0.069(2) Uani 1 1 d . B .
H117 H 0.6313 -0.1329 0.3548 0.104 Uiso 1 1 calc R . .
H118 H 0.6759 -0.2422 0.3425 0.104 Uiso 1 1 calc R . .
H119 H 0.6215 -0.1697 0.2832 0.104 Uiso 1 1 calc R . .
C76 C 0.7955(4) 1.0808(6) -0.1580(4) 0.076(2) Uani 1 1 d . . .
H72 H 0.8431 1.0859 -0.1721 0.114 Uiso 1 1 calc R . .
H73 H 0.8061 1.1219 -0.1179 0.114 Uiso 1 1 calc R . .
H74 H 0.7480 1.1124 -0.1909 0.114 Uiso 1 1 calc R . .
C75 C 0.7786(3) 0.9563(5) -0.1470(3) 0.0501(15) Uani 1 1 d . . .
H26 H 0.7325 0.9551 -0.1296 0.060 Uiso 1 1 calc R . .
C74 C 0.8540(3) 0.9026(4) -0.0949(2) 0.0310(10) Uani 1 1 d . . .
H20 H 0.8764 0.9566 -0.0591 0.037 Uiso 1 1 calc R . .
C77 C 0.7465(4) 0.5228(9) 0.1734(3) 0.090(3) Uani 1 1 d . . .
H115 H 0.7157 0.4856 0.1987 0.109 Uiso 0.426(10) 1 calc PR A 1
H116 H 0.7685 0.6000 0.1771 0.109 Uiso 0.574(10) 1 calc PR A 2
C78 C 0.8242(5) 0.4465(11) 0.1851(4) 0.120(4) Uani 1 1 d . A .
H75 H 0.8514 0.4657 0.1543 0.181 Uiso 1 1 calc R . .
H76 H 0.8074 0.3687 0.1796 0.181 Uiso 1 1 calc R . .
H77 H 0.8618 0.4580 0.2287 0.181 Uiso 1 1 calc R . .
O1 O 0.60179(19) 0.1140(3) 0.42410(17) 0.0421(9) Uani 1 1 d . . .
O2 O 0.5054(2) 0.1548(4) 0.47611(18) 0.0620(12) Uani 1 1 d . . .
O3 O 0.4600(2) 0.0972(4) 0.36606(17) 0.0498(10) Uani 1 1 d . . .
Cl1 Cl 0.52241(6) 0.08149(11) 0.42859(6) 0.0367(3) Uani 1 1 d . . .
O4 O 0.6803(2) 0.7889(3) 0.08866(18) 0.0481(10) Uani 1 1 d . . .
O6 O 0.5960(2) 0.7851(4) 0.15402(19) 0.0619(13) Uani 1 1 d . . .
O7 O 0.5388(3) 0.8129(6) 0.0423(2) 0.098(2) Uani 1 1 d . . .
O5 O 0.6223(5) 0.9505(4) 0.1091(4) 0.128(3) Uani 1 1 d . . .
Cl2 Cl 0.60783(8) 0.83613(11) 0.09816(7) 0.0418(3) Uani 1 1 d . . .
O8 O 0.8917(2) 0.7244(3) 0.09281(18) 0.0426(9) Uani 1 1 d . . .
O10 O 0.8179(2) 0.1805(3) 0.41161(17) 0.0416(9) Uani 1 1 d . . .
O12 O 0.8953(2) 0.1731(4) 0.34106(17) 0.0495(10) Uani 1 1 d . . .
O13 O 0.8525(3) 0.3491(4) 0.3700(3) 0.0776(15) Uani 1 1 d . . .
O11 O 0.9556(2) 0.2458(4) 0.44629(18) 0.0581(11) Uani 1 1 d . . .
O9 O 0.9941(2) 0.7123(5) 0.04339(19) 0.0719(15) Uani 1 1 d . . .
Cl4 Cl 0.97456(7) 0.68281(10) 0.10045(6) 0.0351(3) Uani 1 1 d . . .
C80 C 0.9393(3) 0.0517(4) 0.7121(2) 0.0405(12) Uani 1 1 d . . .
H57 H 0.9203 0.0245 0.7464 0.061 Uiso 1 1 calc R . .
H58 H 0.9145 0.1238 0.6972 0.061 Uiso 1 1 calc R . .
H59 H 0.9987 0.0594 0.7285 0.061 Uiso 1 1 calc R . .
C81 C 0.7359(4) 0.4963(5) 0.6762(3) 0.0546(15) Uani 1 1 d . . .
H60 H 0.7175 0.5401 0.6367 0.082 Uiso 1 1 calc R . .
H61 H 0.7868 0.5274 0.7051 0.082 Uiso 1 1 calc R . .
H62 H 0.6943 0.4982 0.6970 0.082 Uiso 1 1 calc R . .
C79 C 0.7351(4) -0.0967(5) 0.3303(3) 0.0503(15) Uani 1 1 d . . .
H107 H 0.7161 -0.0191 0.3182 0.060 Uiso 0.484(12) 1 calc PR B 2
H108 H 0.7615 -0.1343 0.3020 0.060 Uiso 0.516(12) 1 calc PR B 1
C82 C 0.5949(4) 0.6283(7) -0.2069(3) 0.070(2) Uani 1 1 d . . .
H78 H 0.6285 0.6008 -0.2315 0.105 Uiso 1 1 calc R . .
H79 H 0.6126 0.7032 -0.1912 0.105 Uiso 1 1 calc R . .
H80 H 0.5377 0.6302 -0.2344 0.105 Uiso 1 1 calc R . .
O15 O 1.0328(2) 0.7350(3) 0.15662(17) 0.0452(9) Uani 1 1 d . . .
O16 O 0.9750(3) 0.5642(3) 0.1093(2) 0.0667(13) Uani 1 1 d . . .
O14 O 0.5245(3) -0.0315(4) 0.4507(3) 0.0846(17) Uani 1 1 d . . .
C86 C 0.5665(4) 0.4333(6) -0.1698(4) 0.073(2) Uani 1 1 d . . .
H81 H 0.5074 0.4401 -0.1901 0.110 Uiso 1 1 calc R . .
H82 H 0.5784 0.3858 -0.1319 0.110 Uiso 1 1 calc R . .
H83 H 0.5900 0.4003 -0.2001 0.110 Uiso 1 1 calc R . .
C85 C 0.7512(4) 0.8893(7) -0.2094(3) 0.069(2) Uani 1 1 d . . .
H84 H 0.7917 0.8968 -0.2311 0.104 Uiso 1 1 calc R . .
H85 H 0.6986 0.9172 -0.2374 0.104 Uiso 1 1 calc R . .
H86 H 0.7458 0.8111 -0.1997 0.104 Uiso 1 1 calc R . .
C87 C 0.6218(5) 0.2778(7) 0.3089(4) 0.033(2) Uani 0.574(10) 1 d P A 2
H120 H 0.6120 0.2802 0.2627 0.050 Uiso 0.574(10) 1 calc PR A 2
H121 H 0.5911 0.2162 0.3186 0.050 Uiso 0.574(10) 1 calc PR A 2
H122 H 0.6800 0.2672 0.3317 0.050 Uiso 0.574(10) 1 calc PR A 2
C83 C 0.8300(5) 1.0675(11) 0.1816(4) 0.126(4) Uani 1 1 d . . .
H87 H 0.8428 1.1458 0.1780 0.189 Uiso 1 1 calc R . .
H88 H 0.8258 1.0536 0.2240 0.189 Uiso 1 1 calc R . .
H89 H 0.7781 1.0493 0.1486 0.189 Uiso 1 1 calc R . .
C88 C 0.6912(7) 0.0080(9) 0.2937(5) 0.045(3) Uani 0.516(12) 1 d P B 1
H101 H 0.6569 -0.0131 0.2504 0.067 Uiso 0.516(12) 1 calc PR B 1
H102 H 0.7318 0.0622 0.2912 0.067 Uiso 0.516(12) 1 calc PR B 1
H103 H 0.6572 0.0406 0.3166 0.067 Uiso 0.516(12) 1 calc PR B 1
C89 C 0.6965(6) 0.5207(11) 0.2201(5) 0.060(3) Uani 0.574(10) 1 d P A 2
H109 H 0.7334 0.5282 0.2642 0.089 Uiso 0.574(10) 1 calc PR A 2
H110 H 0.6669 0.4503 0.2154 0.089 Uiso 0.574(10) 1 calc PR A 2
H111 H 0.6575 0.5822 0.2100 0.089 Uiso 0.574(10) 1 calc PR A 2
C91 C 0.7876(7) -0.1318(11) 0.2878(5) 0.047(3) Uani 0.484(12) 1 d P B 2
H104 H 0.8063 -0.2083 0.2978 0.070 Uiso 0.484(12) 1 calc PR B 2
H105 H 0.8348 -0.0825 0.2967 0.070 Uiso 0.484(12) 1 calc PR B 2
H106 H 0.7545 -0.1263 0.2425 0.070 Uiso 0.484(12) 1 calc PR B 2
C92 C 0.7782(10) 0.6092(13) 0.2078(7) 0.060(4) Uani 0.426(10) 1 d P A 1
H112 H 0.7353 0.6517 0.2167 0.089 Uiso 0.426(10) 1 calc PR A 1
H113 H 0.8048 0.6558 0.1843 0.089 Uiso 0.426(10) 1 calc PR A 1
H114 H 0.8185 0.5852 0.2482 0.089 Uiso 0.426(10) 1 calc PR A 1
C93 C 0.6511(11) 0.428(2) 0.3086(9) 0.102(9) Uani 0.426(10) 1 d P A 1
H123 H 0.7005 0.4432 0.3449 0.153 Uiso 0.426(10) 1 calc PR A 1
H124 H 0.6312 0.4975 0.2855 0.153 Uiso 0.426(10) 1 calc PR A 1
H125 H 0.6634 0.3752 0.2796 0.153 Uiso 0.426(10) 1 calc PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O10 Ca3 O1 107.25(12) . . ?
O10 Ca3 N7 136.95(13) . . ?
O1 Ca3 N7 74.93(12) . . ?
O10 Ca3 N8 76.85(12) . . ?
O1 Ca3 N8 140.18(13) . . ?
N7 Ca3 N8 129.47(12) . . ?
O10 Ca3 N1 83.26(13) . . ?
O1 Ca3 N1 154.19(13) . . ?
N7 Ca3 N1 81.38(12) . . ?
N8 Ca3 N1 64.45(12) . . ?
O10 Ca3 N4 85.44(13) . . ?
O1 Ca3 N4 76.46(12) . . ?
N7 Ca3 N4 134.38(12) . . ?
N8 Ca3 N4 64.23(12) . . ?
N1 Ca3 N4 128.69(12) . . ?
O10 Ca3 N2 73.11(12) . . ?
O1 Ca3 N2 80.13(13) . . ?
N7 Ca3 N2 64.84(13) . . ?
N8 Ca3 N2 136.02(12) . . ?
N1 Ca3 N2 80.64(12) . . ?
N4 Ca3 N2 141.73(13) . . ?
O10 Ca3 N10 156.15(13) . . ?
O1 Ca3 N10 87.40(12) . . ?
N7 Ca3 N10 64.26(13) . . ?
N8 Ca3 N10 79.90(12) . . ?
N1 Ca3 N10 91.50(12) . . ?
N4 Ca3 N10 79.74(12) . . ?
N2 Ca3 N10 129.09(13) . . ?
O12 Cl3 O11 109.9(2) . . ?
O12 Cl3 O13 111.5(3) . . ?
O11 Cl3 O13 108.8(3) . . ?
O12 Cl3 O10 108.4(2) . . ?
O11 Cl3 O10 109.3(2) . . ?
O13 Cl3 O10 108.9(3) . . ?
O8 Ca2 O4 100.80(14) . . ?
O8 Ca2 N5 137.11(12) . . ?
O4 Ca2 N5 77.07(13) . . ?
O8 Ca2 N9 78.51(12) . . ?
O4 Ca2 N9 137.63(13) . . ?
N5 Ca2 N9 131.42(12) . . ?
O8 Ca2 N11 82.49(12) . . ?
O4 Ca2 N11 73.99(13) . . ?
N5 Ca2 N11 134.86(12) . . ?
N9 Ca2 N11 63.85(12) . . ?
O8 Ca2 N12 87.60(13) . . ?
O4 Ca2 N12 157.88(13) . . ?
N5 Ca2 N12 82.85(12) . . ?
N9 Ca2 N12 63.89(12) . . ?
N11 Ca2 N12 127.74(12) . . ?
O8 Ca2 N6 158.30(12) . . ?
O4 Ca2 N6 86.61(13) . . ?
N5 Ca2 N6 64.29(12) . . ?
N9 Ca2 N6 82.30(11) . . ?
N11 Ca2 N6 80.01(12) . . ?
N12 Ca2 N6 93.03(12) . . ?
O8 Ca2 N3 73.28(12) . . ?
O4 Ca2 N3 83.06(14) . . ?
N5 Ca2 N3 63.90(12) . . ?
N9 Ca2 N3 134.53(11) . . ?
N11 Ca2 N3 142.70(13) . . ?
N12 Ca2 N3 79.82(12) . . ?
N6 Ca2 N3 128.18(12) . . ?
C52 O17 C55 104.3(4) . . ?
C34 N1 C38 106.0(4) . . ?
C34 N1 Ca3 116.2(3) . . ?
C38 N1 Ca3 137.1(3) . . ?
C48 N2 C50 106.4(4) . . ?
C48 N2 Ca3 114.9(3) . . ?
C50 N2 Ca3 137.2(3) . . ?
C34 O18 C37 104.6(4) . . ?
C11 O19 C8 104.3(3) . . ?
C25 O20 C23 104.8(4) . . ?
C65 O21 C67 104.3(3) . . ?
C13 N3 C16 106.1(4) . . ?
C13 N3 Ca2 116.4(3) . . ?
C16 N3 Ca2 136.8(3) . . ?
C25 N4 C22 106.8(4) . . ?
C25 N4 Ca3 116.2(3) . . ?
C22 N4 Ca3 136.2(3) . . ?
C6 N5 C2 116.8(4) . . ?
C6 N5 Ca2 122.0(3) . . ?
C2 N5 Ca2 121.2(3) . . ?
C11 N6 C9 105.8(3) . . ?
C11 N6 Ca2 116.1(3) . . ?
C9 N6 Ca2 137.4(3) . . ?
C46 N7 C43 117.3(4) . . ?
C46 N7 Ca3 121.4(3) . . ?
C43 N7 Ca3 120.9(3) . . ?
N4 C25 O20 118.6(4) . . ?
N4 C25 C29 124.1(4) . . ?
O20 C25 C29 117.3(4) . . ?
N1 C34 O18 119.1(4) . . ?
N1 C34 C33 124.1(4) . . ?
O18 C34 C33 116.8(4) . . ?
C29 N8 C33 117.6(4) . . ?
C29 N8 Ca3 121.5(3) . . ?
C33 N8 Ca3 120.9(3) . . ?
C60 N9 C62 117.3(4) . . ?
C60 N9 Ca2 121.5(3) . . ?
C62 N9 Ca2 121.2(3) . . ?
C44 C42 C43 118.6(5) . . ?
C44 C42 H1 120.7 . . ?
C43 C42 H1 120.7 . . ?
C48 O22 C51 105.0(4) . . ?
N8 C33 C32 123.0(4) . . ?
N8 C33 C34 112.9(4) . . ?
C32 C33 C34 124.1(4) . . ?
N7 C46 C45 122.9(5) . . ?
N7 C46 C52 113.6(4) . . ?
C45 C46 C52 123.4(4) . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 H2 120.7 . . ?
C30 C31 H2 120.7 . . ?
N2 C48 O22 119.1(4) . . ?
N2 C48 C43 124.2(4) . . ?
O22 C48 C43 116.8(4) . . ?
C69 O23 C72 104.4(4) . . ?
C52 N10 C54 106.4(4) . . ?
C52 N10 Ca3 115.0(3) . . ?
C54 N10 Ca3 137.1(3) . . ?
N8 C29 C30 123.6(4) . . ?
N8 C29 C25 112.8(4) . . ?
C30 C29 C25 123.6(4) . . ?
N7 C43 C42 123.3(4) . . ?
N7 C43 C48 113.0(4) . . ?
C42 C43 C48 123.6(5) . . ?
C44 C45 C46 118.4(5) . . ?
C44 C45 H3 120.8 . . ?
C46 C45 H3 120.8 . . ?
C40 C39 C80 112.0(4) . . ?
C40 C39 C38 111.0(4) . . ?
C80 C39 C38 111.7(4) . . ?
C40 C39 H21 107.3 . . ?
C80 C39 H21 107.3 . . ?
C38 C39 H21 107.3 . . ?
C29 C30 C31 118.1(5) . . ?
C29 C30 H4 121.0 . . ?
C31 C30 H4 121.0 . . ?
O20 C23 C22 104.4(4) . . ?
O20 C23 H29 110.9 . . ?
C22 C23 H29 110.9 . . ?
O20 C23 H30 110.9 . . ?
C22 C23 H30 110.9 . . ?
H29 C23 H30 108.9 . . ?
N3 C13 O24 119.5(4) . . ?
N3 C13 C6 124.0(4) . . ?
O24 C13 C6 116.5(4) . . ?
C60 C59 C64 118.2(4) . . ?
C60 C59 H5 120.9 . . ?
C64 C59 H5 120.9 . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H6 120.5 . . ?
C31 C32 H6 120.5 . . ?
N4 C22 C23 102.5(4) . . ?
N4 C22 C27 109.9(4) . . ?
C23 C22 C27 113.5(4) . . ?
N4 C22 H13 110.2 . . ?
C23 C22 H13 110.2 . . ?
C27 C22 H13 110.2 . . ?
C59 C64 C63 119.1(4) . . ?
C59 C64 H7 120.4 . . ?
C63 C64 H7 120.4 . . ?
N11 C71 C77 110.4(4) . . ?
N11 C71 C72 102.5(4) . . ?
C77 C71 C72 115.4(6) . . ?
N11 C71 H14 109.4 . . ?
C77 C71 H14 109.4 . . ?
C72 C71 H14 109.4 . . ?
C62 C63 C64 118.2(4) . . ?
C62 C63 H8 120.9 . . ?
C64 C63 H8 120.9 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H9 120.9 . . ?
C2 C3 H9 120.9 . . ?
C13 O24 C15 104.0(4) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H10 120.2 . . ?
C5 C4 H10 120.2 . . ?
N2 C50 C51 103.3(4) . . ?
N2 C50 C79 110.6(4) . . ?
C51 C50 C79 113.7(4) . . ?
N2 C50 H15 109.7 . . ?
C51 C50 H15 109.7 . . ?
C79 C50 H15 109.7 . . ?
O21 C67 C74 103.4(3) . . ?
O21 C67 H31 111.1 . . ?
C74 C67 H31 111.1 . . ?
O21 C67 H32 111.1 . . ?
C74 C67 H32 111.1 . . ?
H31 C67 H32 109.0 . . ?
O18 C37 C38 103.9(3) . . ?
O18 C37 H33 111.0 . . ?
C38 C37 H33 111.0 . . ?
O18 C37 H34 111.0 . . ?
C38 C37 H34 111.0 . . ?
H33 C37 H34 109.0 . . ?
C42 C44 C45 119.4(5) . . ?
C42 C44 H11 120.3 . . ?
C45 C44 H11 120.3 . . ?
N1 C38 C37 102.2(4) . . ?
N1 C38 C39 110.4(4) . . ?
C37 C38 C39 115.8(4) . . ?
N1 C38 H16 109.4 . . ?
C37 C38 H16 109.4 . . ?
C39 C38 H16 109.4 . . ?
N9 C62 C63 123.7(4) . . ?
N9 C62 C65 113.2(4) . . ?
C63 C62 C65 123.1(4) . . ?
C69 N11 C71 105.6(4) . . ?
C69 N11 Ca2 117.4(3) . . ?
C71 N11 Ca2 136.4(3) . . ?
C82 C20 C86 113.2(5) . . ?
C82 C20 C9 111.6(4) . . ?
C86 C20 C9 110.2(5) . . ?
C82 C20 H22 107.2 . . ?
C86 C20 H22 107.2 . . ?
C9 C20 H22 107.2 . . ?
N6 C11 O19 119.7(4) . . ?
N6 C11 C2 124.3(4) . . ?
O19 C11 C2 116.0(4) . . ?
N3 C16 C17 110.3(4) . . ?
N3 C16 C15 102.7(4) . . ?
C17 C16 C15 114.7(5) . . ?
N3 C16 H17 109.6 . . ?
C17 C16 H17 109.6 . . ?
C15 C16 H17 109.6 . . ?
C65 N12 C74 105.8(4) . . ?
C65 N12 Ca2 117.0(3) . . ?
C74 N12 Ca2 136.0(3) . . ?
N11 C69 O23 119.9(4) . . ?
N11 C69 C60 123.7(4) . . ?
O23 C69 C60 116.4(4) . . ?
O22 C51 C50 103.3(4) . . ?
O22 C51 H35 111.1 . . ?
C50 C51 H35 111.1 . . ?
O22 C51 H36 111.1 . . ?
C50 C51 H36 111.1 . . ?
H35 C51 H36 109.1 . . ?
C57 C58 H45 109.5 . . ?
C57 C58 H46 109.5 . . ?
H45 C58 H46 109.5 . . ?
C57 C58 H47 109.5 . . ?
H45 C58 H47 109.5 . . ?
H46 C58 H47 109.5 . . ?
N9 C60 C59 123.4(4) . . ?
N9 C60 C69 112.6(4) . . ?
C59 C60 C69 124.0(4) . . ?
N10 C54 C55 102.5(4) . . ?
N10 C54 C57 110.4(3) . . ?
C55 C54 C57 115.8(4) . . ?
N10 C54 H18 109.3 . . ?
C55 C54 H18 109.3 . . ?
C57 C54 H18 109.3 . . ?
N10 C52 O17 119.6(5) . . ?
N10 C52 C46 123.8(4) . . ?
O17 C52 C46 116.6(4) . . ?
N5 C2 C3 123.5(4) . . ?
N5 C2 C11 113.1(4) . . ?
C3 C2 C11 123.3(4) . . ?
N6 C9 C8 103.6(4) . . ?
N6 C9 C20 110.0(4) . . ?
C8 C9 C20 116.6(4) . . ?
N6 C9 H19 108.8 . . ?
C8 C9 H19 108.8 . . ?
C20 C9 H19 108.8 . . ?
N12 C65 O21 119.6(4) . . ?
N12 C65 C62 123.5(4) . . ?
O21 C65 C62 116.9(4) . . ?
C39 C40 H48 109.5 . . ?
C39 C40 H49 109.5 . . ?
H48 C40 H49 109.5 . . ?
C39 C40 H50 109.5 . . ?
H48 C40 H50 109.5 . . ?
H49 C40 H50 109.5 . . ?
C58 C57 C81 111.6(4) . . ?
C58 C57 C54 112.6(4) . . ?
C81 C57 C54 110.7(4) . . ?
C58 C57 H23 107.2 . . ?
C81 C57 H23 107.2 . . ?
C54 C57 H23 107.2 . . ?
O17 C55 C54 103.8(4) . . ?
O17 C55 H37 111.0 . . ?
C54 C55 H37 111.0 . . ?
O17 C55 H38 111.0 . . ?
C54 C55 H38 111.0 . . ?
H37 C55 H38 109.0 . . ?
C83 C17 C16 112.0(6) . . ?
C83 C17 C19 112.4(6) . . ?
C16 C17 C19 109.6(4) . . ?
C83 C17 H24 107.5 . . ?
C16 C17 H24 107.5 . . ?
C19 C17 H24 107.5 . . ?
O19 C8 C9 103.9(3) . . ?
O19 C8 H39 111.0 . . ?
C9 C8 H39 111.0 . . ?
O19 C8 H40 111.0 . . ?
C9 C8 H40 111.0 . . ?
H39 C8 H40 109.0 . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 H12 121.2 . . ?
C4 C5 H12 121.2 . . ?
C93 C27 C87 82.5(12) . . ?
C93 C27 C26 111.8(10) . . ?
C87 C27 C26 109.4(6) . . ?
C93 C27 C22 123.0(11) . . ?
C87 C27 C22 117.3(5) . . ?
C26 C27 C22 110.1(4) . . ?
C93 C27 H126 103.1 . . ?
C87 C27 H126 20.8 . . ?
C26 C27 H126 103.1 . . ?
C22 C27 H126 103.1 . . ?
C93 C27 H127 24.4 . . ?
C87 C27 H127 106.5 . . ?
C26 C27 H127 106.5 . . ?
C22 C27 H127 106.5 . . ?
H126 C27 H127 126.9 . . ?
N5 C6 C5 124.3(4) . . ?
N5 C6 C13 112.5(4) . . ?
C5 C6 C13 123.1(4) . . ?
C27 C26 H51 109.5 . . ?
C27 C26 H52 109.5 . . ?
H51 C26 H52 109.5 . . ?
C27 C26 H53 109.5 . . ?
H51 C26 H53 109.5 . . ?
H52 C26 H53 109.5 . . ?
C17 C19 H69 109.5 . . ?
C17 C19 H70 109.5 . . ?
H69 C19 H70 109.5 . . ?
C17 C19 H71 109.5 . . ?
H69 C19 H71 109.5 . . ?
H70 C19 H71 109.5 . . ?
O24 C15 C16 104.1(4) . . ?
O24 C15 H41 110.9 . . ?
C16 C15 H41 110.9 . . ?
O24 C15 H42 110.9 . . ?
C16 C15 H42 110.9 . . ?
H41 C15 H42 109.0 . . ?
O23 C72 C71 104.3(4) . . ?
O23 C72 H43 110.9 . . ?
C71 C72 H43 110.9 . . ?
O23 C72 H44 110.9 . . ?
C71 C72 H44 110.9 . . ?
H43 C72 H44 108.9 . . ?
C79 C18 H117 109.5 . . ?
C79 C18 H118 109.5 . . ?
H117 C18 H118 109.5 . . ?
C79 C18 H119 109.5 . . ?
H117 C18 H119 109.5 . . ?
H118 C18 H119 109.5 . . ?
C75 C76 H72 109.5 . . ?
C75 C76 H73 109.5 . . ?
H72 C76 H73 109.5 . . ?
C75 C76 H74 109.5 . . ?
H72 C76 H74 109.5 . . ?
H73 C76 H74 109.5 . . ?
C85 C75 C76 112.6(6) . . ?
C85 C75 C74 112.2(5) . . ?
C76 C75 C74 110.8(5) . . ?
C85 C75 H26 106.9 . . ?
C76 C75 H26 106.9 . . ?
C74 C75 H26 106.9 . . ?
N12 C74 C67 103.4(4) . . ?
N12 C74 C75 109.2(4) . . ?
C67 C74 C75 117.1(4) . . ?
N12 C74 H20 109.0 . . ?
C67 C74 H20 109.0 . . ?
C75 C74 H20 109.0 . . ?
C92 C77 C71 130.0(11) . . ?
C92 C77 C89 81.2(9) . . ?
C71 C77 C89 109.5(6) . . ?
C92 C77 C78 101.3(10) . . ?
C71 C77 C78 111.9(7) . . ?
C89 C77 C78 121.2(8) . . ?
C92 C77 H115 103.6 . . ?
C71 C77 H115 103.6 . . ?
C89 C77 H115 25.8 . . ?
C78 C77 H115 103.6 . . ?
C92 C77 H116 29.4 . . ?
C71 C77 H116 104.2 . . ?
C89 C77 H116 104.2 . . ?
C78 C77 H116 104.2 . . ?
H115 C77 H116 129.3 . . ?
C77 C78 H75 109.5 . . ?
C77 C78 H76 109.5 . . ?
H75 C78 H76 109.5 . . ?
C77 C78 H77 109.5 . . ?
H75 C78 H77 109.5 . . ?
H76 C78 H77 109.5 . . ?
Cl1 O1 Ca3 144.1(2) . . ?
O14 Cl1 O3 111.7(3) . . ?
O14 Cl1 O1 110.8(3) . . ?
O3 Cl1 O1 108.7(2) . . ?
O14 Cl1 O2 108.2(3) . . ?
O3 Cl1 O2 109.6(2) . . ?
O1 Cl1 O2 107.7(2) . . ?
Cl2 O4 Ca2 148.1(2) . . ?
O5 Cl2 O7 112.9(5) . . ?
O5 Cl2 O6 109.6(4) . . ?
O7 Cl2 O6 109.5(3) . . ?
O5 Cl2 O4 107.0(3) . . ?
O7 Cl2 O4 108.4(3) . . ?
O6 Cl2 O4 109.3(3) . . ?
Cl4 O8 Ca2 144.4(2) . . ?
Cl3 O10 Ca3 150.0(2) . . ?
O16 Cl4 O9 111.6(3) . . ?
O16 Cl4 O15 109.9(3) . . ?
O9 Cl4 O15 109.7(2) . . ?
O16 Cl4 O8 108.1(2) . . ?
O9 Cl4 O8 108.5(3) . . ?
O15 Cl4 O8 109.0(2) . . ?
C39 C80 H57 109.5 . . ?
C39 C80 H58 109.5 . . ?
H57 C80 H58 109.5 . . ?
C39 C80 H59 109.5 . . ?
H57 C80 H59 109.5 . . ?
H58 C80 H59 109.5 . . ?
C57 C81 H60 109.5 . . ?
C57 C81 H61 109.5 . . ?
H60 C81 H61 109.5 . . ?
C57 C81 H62 109.5 . . ?
H60 C81 H62 109.5 . . ?
H61 C81 H62 109.5 . . ?
C88 C79 C18 98.9(6) . . ?
C88 C79 C91 100.9(7) . . ?
C18 C79 C91 119.1(7) . . ?
C88 C79 C50 123.4(6) . . ?
C18 C79 C50 112.6(5) . . ?
C91 C79 C50 102.5(6) . . ?
C88 C79 H107 16.1 . . ?
C18 C79 H107 107.3 . . ?
C91 C79 H107 107.3 . . ?
C50 C79 H107 107.3 . . ?
C88 C79 H108 106.9 . . ?
C18 C79 H108 106.9 . . ?
C91 C79 H108 12.5 . . ?
C50 C79 H108 106.9 . . ?
H107 C79 H108 115.9 . . ?
C20 C82 H78 109.5 . . ?
C20 C82 H79 109.5 . . ?
H78 C82 H79 109.5 . . ?
C20 C82 H80 109.5 . . ?
H78 C82 H80 109.5 . . ?
H79 C82 H80 109.5 . . ?
C20 C86 H81 109.5 . . ?
C20 C86 H82 109.5 . . ?
H81 C86 H82 109.5 . . ?
C20 C86 H83 109.5 . . ?
H81 C86 H83 109.5 . . ?
H82 C86 H83 109.5 . . ?
C75 C85 H84 109.5 . . ?
C75 C85 H85 109.5 . . ?
H84 C85 H85 109.5 . . ?
C75 C85 H86 109.5 . . ?
H84 C85 H86 109.5 . . ?
H85 C85 H86 109.5 . . ?
C27 C87 H120 109.5 . . ?
C27 C87 H121 109.5 . . ?
H120 C87 H121 109.5 . . ?
C27 C87 H122 109.5 . . ?
H120 C87 H122 109.5 . . ?
H121 C87 H122 109.5 . . ?
C17 C83 H87 109.5 . . ?
C17 C83 H88 109.5 . . ?
H87 C83 H88 109.5 . . ?
C17 C83 H89 109.5 . . ?
H87 C83 H89 109.5 . . ?
H88 C83 H89 109.5 . . ?
C79 C88 H101 109.5 . . ?
C79 C88 H102 109.5 . . ?
C79 C88 H103 109.5 . . ?
C77 C89 H109 109.5 . . ?
C77 C89 H110 109.5 . . ?
H109 C89 H110 109.5 . . ?
C77 C89 H111 109.5 . . ?
H109 C89 H111 109.5 . . ?
H110 C89 H111 109.5 . . ?
C79 C91 H104 109.5 . . ?
C79 C91 H105 109.5 . . ?
H104 C91 H105 109.5 . . ?
C79 C91 H106 109.5 . . ?
H104 C91 H106 109.5 . . ?
H105 C91 H106 109.5 . . ?
C77 C92 H112 109.5 . . ?
C77 C92 H113 109.5 . . ?
C77 C92 H114 109.5 . . ?
C27 C93 H123 109.5 . . ?
C27 C93 H124 109.5 . . ?
C27 C93 H125 109.5 . . ?
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
Ca3 O10 2.387(3) . ?
Ca3 O1 2.415(3) . ?
Ca3 N7 2.519(4) . ?
Ca3 N8 2.546(4) . ?
Ca3 N1 2.571(4) . ?
Ca3 N4 2.575(4) . ?
Ca3 N2 2.587(4) . ?
Ca3 N10 2.606(4) . ?
Cl3 O12 1.425(4) . ?
Cl3 O11 1.426(4) . ?
Cl3 O13 1.429(4) . ?
Cl3 O10 1.451(3) . ?
Ca2 O8 2.370(3) . ?
Ca2 O4 2.378(3) . ?
Ca2 N5 2.556(4) . ?
Ca2 N9 2.560(4) . ?
Ca2 N11 2.569(4) . ?
Ca2 N12 2.582(4) . ?
Ca2 N6 2.586(4) . ?
Ca2 N3 2.589(4) . ?
O17 C52 1.345(5) . ?
O17 C55 1.470(7) . ?
N1 C34 1.271(6) . ?
N1 C38 1.490(6) . ?
N2 C48 1.263(6) . ?
N2 C50 1.486(6) . ?
O18 C34 1.352(5) . ?
O18 C37 1.447(6) . ?
O19 C11 1.350(5) . ?
O19 C8 1.468(6) . ?
O20 C25 1.352(5) . ?
O20 C23 1.461(6) . ?
O21 C65 1.352(5) . ?
O21 C67 1.464(6) . ?
N3 C13 1.273(6) . ?
N3 C16 1.491(6) . ?
N4 C25 1.271(6) . ?
N4 C22 1.492(5) . ?
N5 C6 1.334(6) . ?
N5 C2 1.343(6) . ?
N6 C11 1.281(6) . ?
N6 C9 1.481(6) . ?
N7 C46 1.342(6) . ?
N7 C43 1.347(6) . ?
C25 C29 1.483(6) . ?
C34 C33 1.478(7) . ?
N8 C29 1.334(6) . ?
N8 C33 1.345(5) . ?
N9 C60 1.344(5) . ?
N9 C62 1.344(5) . ?
C42 C44 1.369(7) . ?
C42 C43 1.389(7) . ?
C42 H1 0.9300 . ?
O22 C48 1.351(6) . ?
O22 C51 1.465(6) . ?
C33 C32 1.378(7) . ?
C46 C45 1.392(7) . ?
C46 C52 1.475(7) . ?
C31 C32 1.384(7) . ?
C31 C30 1.398(7) . ?
C31 H2 0.9300 . ?
C48 C43 1.477(7) . ?
O23 C69 1.347(5) . ?
O23 C72 1.468(6) . ?
N10 C52 1.269(6) . ?
N10 C54 1.491(6) . ?
C29 C30 1.385(6) . ?
C45 C44 1.389(8) . ?
C45 H3 0.9300 . ?
C39 C40 1.526(7) . ?
C39 C80 1.543(7) . ?
C39 C38 1.545(7) . ?
C39 H21 0.9800 . ?
C30 H4 0.9300 . ?
C23 C22 1.531(7) . ?
C23 H29 0.9700 . ?
C23 H30 0.9700 . ?
C13 O24 1.357(5) . ?
C13 C6 1.485(7) . ?
C59 C60 1.389(6) . ?
C59 C64 1.391(7) . ?
C59 H5 0.9300 . ?
C32 H6 0.9300 . ?
C22 C27 1.531(7) . ?
C22 H13 0.9800 . ?
C64 C63 1.396(7) . ?
C64 H7 0.9300 . ?
C71 N11 1.505(6) . ?
C71 C77 1.505(8) . ?
C71 C72 1.534(8) . ?
C71 H14 0.9800 . ?
C63 C62 1.379(6) . ?
C63 H8 0.9300 . ?
C3 C4 1.373(7) . ?
C3 C2 1.382(7) . ?
C3 H9 0.9300 . ?
O24 C15 1.470(6) . ?
C4 C5 1.393(7) . ?
C4 H10 0.9300 . ?
C50 C51 1.535(7) . ?
C50 C79 1.544(8) . ?
C50 H15 0.9800 . ?
C67 C74 1.538(7) . ?
C67 H31 0.9700 . ?
C67 H32 0.9700 . ?
C37 C38 1.542(6) . ?
C37 H33 0.9700 . ?
C37 H34 0.9700 . ?
C44 H11 0.9300 . ?
C38 H16 0.9800 . ?
C62 C65 1.476(6) . ?
N11 C69 1.273(6) . ?
C20 C82 1.513(8) . ?
C20 C86 1.532(8) . ?
C20 C9 1.543(7) . ?
C20 H22 0.9800 . ?
C11 C2 1.479(6) . ?
C16 C17 1.528(7) . ?
C16 C15 1.539(7) . ?
C16 H17 0.9800 . ?
N12 C65 1.270(5) . ?
N12 C74 1.481(6) . ?
C69 C60 1.479(6) . ?
C51 H35 0.9700 . ?
C51 H36 0.9700 . ?
C58 C57 1.522(7) . ?
C58 H45 0.9600 . ?
C58 H46 0.9600 . ?
C58 H47 0.9600 . ?
C54 C55 1.542(7) . ?
C54 C57 1.544(7) . ?
C54 H18 0.9800 . ?
C9 C8 1.537(6) . ?
C9 H19 0.9800 . ?
C40 H48 0.9600 . ?
C40 H49 0.9600 . ?
C40 H50 0.9600 . ?
C57 C81 1.525(7) . ?
C57 H23 0.9800 . ?
C55 H37 0.9700 . ?
C55 H38 0.9700 . ?
C17 C83 1.504(11) . ?
C17 C19 1.538(8) . ?
C17 H24 0.9800 . ?
C8 H39 0.9700 . ?
C8 H40 0.9700 . ?
C5 C6 1.375(7) . ?
C5 H12 0.9300 . ?
C27 C93 1.309(16) . ?
C27 C87 1.489(10) . ?
C27 C26 1.525(8) . ?
C27 H126 0.9800 . ?
C27 H127 0.9800 . ?
C26 H51 0.9600 . ?
C26 H52 0.9600 . ?
C26 H53 0.9600 . ?
C19 H69 0.9600 . ?
C19 H70 0.9600 . ?
C19 H71 0.9600 . ?
C15 H41 0.9700 . ?
C15 H42 0.9700 . ?
C72 H43 0.9700 . ?
C72 H44 0.9700 . ?
C18 C79 1.526(9) . ?
C18 H117 0.9600 . ?
C18 H118 0.9600 . ?
C18 H119 0.9600 . ?
C76 C75 1.533(9) . ?
C76 H72 0.9600 . ?
C76 H73 0.9600 . ?
C76 H74 0.9600 . ?
C75 C85 1.503(9) . ?
C75 C74 1.539(7) . ?
C75 H26 0.9800 . ?
C74 H20 0.9800 . ?
C77 C92 1.274(16) . ?
C77 C89 1.526(12) . ?
C77 C78 1.553(13) . ?
C77 H115 0.9800 . ?
C77 H116 0.9800 . ?
C78 H75 0.9600 . ?
C78 H76 0.9600 . ?
C78 H77 0.9600 . ?
O1 Cl1 1.442(3) . ?
O2 Cl1 1.449(4) . ?
O3 Cl1 1.431(3) . ?
Cl1 O14 1.416(4) . ?
O4 Cl2 1.432(3) . ?
O6 Cl2 1.427(4) . ?
O7 Cl2 1.408(5) . ?
O5 Cl2 1.381(5) . ?
O8 Cl4 1.454(4) . ?
O9 Cl4 1.428(4) . ?
Cl4 O16 1.416(4) . ?
Cl4 O15 1.432(4) . ?
C80 H57 0.9600 . ?
C80 H58 0.9600 . ?
C80 H59 0.9600 . ?
C81 H60 0.9600 . ?
C81 H61 0.9600 . ?
C81 H62 0.9600 . ?
C79 C88 1.526(12) . ?
C79 C91 1.541(12) . ?
C79 H107 0.9800 . ?
C79 H108 0.9800 . ?
C82 H78 0.9600 . ?
C82 H79 0.9600 . ?
C82 H80 0.9600 . ?
C86 H81 0.9600 . ?
C86 H82 0.9600 . ?
C86 H83 0.9600 . ?
C85 H84 0.9600 . ?
C85 H85 0.9600 . ?
C85 H86 0.9600 . ?
C87 H120 0.9600 . ?
C87 H121 0.9600 . ?
C87 H122 0.9600 . ?
C83 H87 0.9600 . ?
C83 H88 0.9600 . ?
C83 H89 0.9600 . ?
C88 H101 0.9600 . ?
C88 H102 0.9600 . ?
C88 H103 0.9600 . ?
C89 H109 0.9600 . ?
C89 H110 0.9600 . ?
C89 H111 0.9600 . ?
C91 H104 0.9600 . ?
C91 H105 0.9600 . ?
C91 H106 0.9600 . ?
C92 H112 0.9600 . ?
C92 H113 0.9600 . ?
C92 H114 0.9600 . ?
C93 H123 0.9600 . ?
C93 H124 0.9600 . ?
C93 H125 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Ca3 N1 C34 69.2(3) . . . . ?
O1 Ca3 N1 C34 -174.6(3) . . . . ?
N7 Ca3 N1 C34 -151.1(3) . . . . ?
N8 Ca3 N1 C34 -9.4(3) . . . . ?
N4 Ca3 N1 C34 -9.4(4) . . . . ?
N2 Ca3 N1 C34 143.1(3) . . . . ?
N10 Ca3 N1 C34 -87.5(3) . . . . ?
O10 Ca3 N1 C38 -99.2(4) . . . . ?
O1 Ca3 N1 C38 17.0(6) . . . . ?
N7 Ca3 N1 C38 40.4(4) . . . . ?
N8 Ca3 N1 C38 -177.9(4) . . . . ?
N4 Ca3 N1 C38 -177.9(4) . . . . ?
N2 Ca3 N1 C38 -25.3(4) . . . . ?
N10 Ca3 N1 C38 104.1(4) . . . . ?
O10 Ca3 N2 C48 161.1(3) . . . . ?
O1 Ca3 N2 C48 -87.3(3) . . . . ?
N7 Ca3 N2 C48 -9.4(3) . . . . ?
N8 Ca3 N2 C48 112.2(3) . . . . ?
N1 Ca3 N2 C48 75.4(3) . . . . ?
N4 Ca3 N2 C48 -140.1(3) . . . . ?
N10 Ca3 N2 C48 -8.9(4) . . . . ?
O10 Ca3 N2 C50 -2.3(4) . . . . ?
O1 Ca3 N2 C50 109.2(5) . . . . ?
N7 Ca3 N2 C50 -172.9(5) . . . . ?
N8 Ca3 N2 C50 -51.2(5) . . . . ?
N1 Ca3 N2 C50 -88.1(4) . . . . ?
N4 Ca3 N2 C50 56.4(5) . . . . ?
N10 Ca3 N2 C50 -172.3(4) . . . . ?
O8 Ca2 N3 C13 170.1(4) . . . . ?
O4 Ca2 N3 C13 -86.4(4) . . . . ?
N5 Ca2 N3 C13 -7.4(3) . . . . ?
N9 Ca2 N3 C13 116.1(4) . . . . ?
N11 Ca2 N3 C13 -138.2(3) . . . . ?
N12 Ca2 N3 C13 79.6(4) . . . . ?
N6 Ca2 N3 C13 -6.3(4) . . . . ?
O8 Ca2 N3 C16 1.0(4) . . . . ?
O4 Ca2 N3 C16 104.5(4) . . . . ?
N5 Ca2 N3 C16 -176.6(5) . . . . ?
N9 Ca2 N3 C16 -53.1(5) . . . . ?
N11 Ca2 N3 C16 52.7(5) . . . . ?
N12 Ca2 N3 C16 -89.6(4) . . . . ?
N6 Ca2 N3 C16 -175.4(4) . . . . ?
O10 Ca3 N4 C25 -86.8(3) . . . . ?
O1 Ca3 N4 C25 164.2(3) . . . . ?
N7 Ca3 N4 C25 111.8(3) . . . . ?
N8 Ca3 N4 C25 -9.2(3) . . . . ?
N1 Ca3 N4 C25 -9.2(4) . . . . ?
N2 Ca3 N4 C25 -142.0(3) . . . . ?
N10 Ca3 N4 C25 74.4(3) . . . . ?
O10 Ca3 N4 C22 105.0(4) . . . . ?
O1 Ca3 N4 C22 -3.9(4) . . . . ?
N7 Ca3 N4 C22 -56.4(4) . . . . ?
N8 Ca3 N4 C22 -177.4(4) . . . . ?
N1 Ca3 N4 C22 -177.4(3) . . . . ?
N2 Ca3 N4 C22 49.9(5) . . . . ?
N10 Ca3 N4 C22 -93.7(4) . . . . ?
O8 Ca2 N5 C6 -1.9(5) . . . . ?
O4 Ca2 N5 C6 90.2(4) . . . . ?
N9 Ca2 N5 C6 -125.9(4) . . . . ?
N11 Ca2 N5 C6 141.3(3) . . . . ?
N12 Ca2 N5 C6 -80.5(4) . . . . ?
N6 Ca2 N5 C6 -177.4(4) . . . . ?
N3 Ca2 N5 C6 1.6(4) . . . . ?
O8 Ca2 N5 C2 -177.9(3) . . . . ?
O4 Ca2 N5 C2 -85.8(4) . . . . ?
N9 Ca2 N5 C2 58.1(4) . . . . ?
N11 Ca2 N5 C2 -34.7(4) . . . . ?
N12 Ca2 N5 C2 103.5(3) . . . . ?
N6 Ca2 N5 C2 6.6(3) . . . . ?
N3 Ca2 N5 C2 -174.4(4) . . . . ?
O8 Ca2 N6 C11 179.9(3) . . . . ?
O4 Ca2 N6 C11 68.9(3) . . . . ?
N5 Ca2 N6 C11 -8.4(3) . . . . ?
N9 Ca2 N6 C11 -152.1(3) . . . . ?
N11 Ca2 N6 C11 143.2(3) . . . . ?
N12 Ca2 N6 C11 -89.0(3) . . . . ?
N3 Ca2 N6 C11 -9.6(4) . . . . ?
O8 Ca2 N6 C9 11.1(6) . . . . ?
O4 Ca2 N6 C9 -99.9(4) . . . . ?
N5 Ca2 N6 C9 -177.2(5) . . . . ?
N9 Ca2 N6 C9 39.1(4) . . . . ?
N11 Ca2 N6 C9 -25.6(4) . . . . ?
N12 Ca2 N6 C9 102.2(4) . . . . ?
N3 Ca2 N6 C9 -178.3(4) . . . . ?
O10 Ca3 N7 C46 175.8(3) . . . . ?
O1 Ca3 N7 C46 -84.9(3) . . . . ?
N8 Ca3 N7 C46 59.0(4) . . . . ?
N1 Ca3 N7 C46 105.4(3) . . . . ?
N4 Ca3 N7 C46 -32.0(4) . . . . ?
N2 Ca3 N7 C46 -171.0(4) . . . . ?
N10 Ca3 N7 C46 9.5(3) . . . . ?
O10 Ca3 N7 C43 -11.9(4) . . . . ?
O1 Ca3 N7 C43 87.4(3) . . . . ?
N8 Ca3 N7 C43 -128.7(3) . . . . ?
N1 Ca3 N7 C43 -82.3(3) . . . . ?
N4 Ca3 N7 C43 140.3(3) . . . . ?
N2 Ca3 N7 C43 1.3(3) . . . . ?
N10 Ca3 N7 C43 -178.2(3) . . . . ?
C22 N4 C25 O20 4.3(6) . . . . ?
Ca3 N4 C25 O20 -167.2(3) . . . . ?
C22 N4 C25 C29 -175.0(4) . . . . ?
Ca3 N4 C25 C29 13.6(6) . . . . ?
C23 O20 C25 N4 6.9(6) . . . . ?
C23 O20 C25 C29 -173.8(4) . . . . ?
C38 N1 C34 O18 5.0(5) . . . . ?
Ca3 N1 C34 O18 -166.8(3) . . . . ?
C38 N1 C34 C33 -173.2(4) . . . . ?
Ca3 N1 C34 C33 14.9(6) . . . . ?
C37 O18 C34 N1 8.8(5) . . . . ?
C37 O18 C34 C33 -172.7(4) . . . . ?
O10 Ca3 N8 C29 96.5(3) . . . . ?
O1 Ca3 N8 C29 -4.8(4) . . . . ?
N7 Ca3 N8 C29 -122.3(3) . . . . ?
N1 Ca3 N8 C29 -174.8(4) . . . . ?
N4 Ca3 N8 C29 5.2(3) . . . . ?
N2 Ca3 N8 C29 144.2(3) . . . . ?
N10 Ca3 N8 C29 -78.2(3) . . . . ?
O10 Ca3 N8 C33 -84.7(3) . . . . ?
O1 Ca3 N8 C33 174.1(3) . . . . ?
N7 Ca3 N8 C33 56.6(4) . . . . ?
N1 Ca3 N8 C33 4.1(3) . . . . ?
N4 Ca3 N8 C33 -175.9(4) . . . . ?
N2 Ca3 N8 C33 -36.9(4) . . . . ?
N10 Ca3 N8 C33 100.7(3) . . . . ?
O8 Ca2 N9 C60 91.8(3) . . . . ?
O4 Ca2 N9 C60 -1.7(4) . . . . ?
N5 Ca2 N9 C60 -123.3(3) . . . . ?
N11 Ca2 N9 C60 4.6(3) . . . . ?
N12 Ca2 N9 C60 -175.2(3) . . . . ?
N6 Ca2 N9 C60 -78.0(3) . . . . ?
N3 Ca2 N9 C60 144.1(3) . . . . ?
O8 Ca2 N9 C62 -90.0(3) . . . . ?
O4 Ca2 N9 C62 176.5(3) . . . . ?
N5 Ca2 N9 C62 54.9(3) . . . . ?
N11 Ca2 N9 C62 -177.2(3) . . . . ?
N12 Ca2 N9 C62 3.0(3) . . . . ?
N6 Ca2 N9 C62 100.2(3) . . . . ?
N3 Ca2 N9 C62 -37.7(4) . . . . ?
C29 N8 C33 C32 0.0(7) . . . . ?
Ca3 N8 C33 C32 -178.9(3) . . . . ?
C29 N8 C33 C34 179.7(4) . . . . ?
Ca3 N8 C33 C34 0.8(5) . . . . ?
N1 C34 C33 N8 -10.9(6) . . . . ?
O18 C34 C33 N8 170.8(4) . . . . ?
N1 C34 C33 C32 168.8(5) . . . . ?
O18 C34 C33 C32 -9.6(7) . . . . ?
C43 N7 C46 C45 -0.7(6) . . . . ?
Ca3 N7 C46 C45 171.9(3) . . . . ?
C43 N7 C46 C52 -178.8(4) . . . . ?
Ca3 N7 C46 C52 -6.3(5) . . . . ?
C50 N2 C48 O22 4.6(6) . . . . ?
Ca3 N2 C48 O22 -163.7(3) . . . . ?
C50 N2 C48 C43 -174.1(4) . . . . ?
Ca3 N2 C48 C43 17.6(6) . . . . ?
C51 O22 C48 N2 7.0(6) . . . . ?
C51 O22 C48 C43 -174.2(4) . . . . ?
O10 Ca3 N10 C52 -168.5(3) . . . . ?
O1 Ca3 N10 C52 62.3(3) . . . . ?
N7 Ca3 N10 C52 -12.2(3) . . . . ?
N8 Ca3 N10 C52 -155.6(3) . . . . ?
N1 Ca3 N10 C52 -91.8(3) . . . . ?
N4 Ca3 N10 C52 139.0(3) . . . . ?
N2 Ca3 N10 C52 -12.7(4) . . . . ?
O10 Ca3 N10 C54 28.3(6) . . . . ?
O1 Ca3 N10 C54 -100.9(4) . . . . ?
N7 Ca3 N10 C54 -175.4(4) . . . . ?
N8 Ca3 N10 C54 41.2(4) . . . . ?
N1 Ca3 N10 C54 104.9(4) . . . . ?
N4 Ca3 N10 C54 -24.2(4) . . . . ?
N2 Ca3 N10 C54 -175.9(4) . . . . ?
C33 N8 C29 C30 -0.7(7) . . . . ?
Ca3 N8 C29 C30 178.2(3) . . . . ?
C33 N8 C29 C25 179.9(4) . . . . ?
Ca3 N8 C29 C25 -1.2(5) . . . . ?
N4 C25 C29 N8 -8.7(6) . . . . ?
O20 C25 C29 N8 172.1(4) . . . . ?
N4 C25 C29 C30 171.9(5) . . . . ?
O20 C25 C29 C30 -7.3(7) . . . . ?
C46 N7 C43 C42 -0.5(6) . . . . ?
Ca3 N7 C43 C42 -173.1(3) . . . . ?
C46 N7 C43 C48 178.2(4) . . . . ?
Ca3 N7 C43 C48 5.6(5) . . . . ?
C44 C42 C43 N7 0.8(7) . . . . ?
C44 C42 C43 C48 -177.8(4) . . . . ?
N2 C48 C43 N7 -16.1(6) . . . . ?
O22 C48 C43 N7 165.1(4) . . . . ?
N2 C48 C43 C42 162.6(5) . . . . ?
O22 C48 C43 C42 -16.2(7) . . . . ?
N7 C46 C45 C44 1.6(7) . . . . ?
C52 C46 C45 C44 179.6(4) . . . . ?
N8 C29 C30 C31 1.0(7) . . . . ?
C25 C29 C30 C31 -179.7(4) . . . . ?
C32 C31 C30 C29 -0.5(7) . . . . ?
C25 O20 C23 C22 -14.3(5) . . . . ?
C16 N3 C13 O24 6.3(6) . . . . ?
Ca2 N3 C13 O24 -166.0(3) . . . . ?
C16 N3 C13 C6 -174.5(4) . . . . ?
Ca2 N3 C13 C6 13.2(6) . . . . ?
N8 C33 C32 C31 0.3(7) . . . . ?
C34 C33 C32 C31 -179.3(5) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C25 N4 C22 C23 -12.8(5) . . . . ?
Ca3 N4 C22 C23 156.1(3) . . . . ?
C25 N4 C22 C27 108.1(5) . . . . ?
Ca3 N4 C22 C27 -83.0(5) . . . . ?
O20 C23 C22 N4 16.3(5) . . . . ?
O20 C23 C22 C27 -102.2(4) . . . . ?
C60 C59 C64 C63 0.6(7) . . . . ?
C59 C64 C63 C62 -0.2(7) . . . . ?
N3 C13 O24 C15 6.5(6) . . . . ?
C6 C13 O24 C15 -172.8(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C48 N2 C50 C51 -13.5(5) . . . . ?
Ca3 N2 C50 C51 150.8(4) . . . . ?
C48 N2 C50 C79 108.4(5) . . . . ?
Ca3 N2 C50 C79 -87.2(5) . . . . ?
C65 O21 C67 C74 -16.4(5) . . . . ?
C34 O18 C37 C38 -17.8(5) . . . . ?
C43 C42 C44 C45 0.2(7) . . . . ?
C46 C45 C44 C42 -1.3(7) . . . . ?
C34 N1 C38 C37 -15.6(5) . . . . ?
Ca3 N1 C38 C37 153.6(3) . . . . ?
C34 N1 C38 C39 108.1(4) . . . . ?
Ca3 N1 C38 C39 -82.6(5) . . . . ?
O18 C37 C38 N1 20.2(5) . . . . ?
O18 C37 C38 C39 -99.8(5) . . . . ?
C40 C39 C38 N1 168.7(4) . . . . ?
C80 C39 C38 N1 -65.6(5) . . . . ?
C40 C39 C38 C37 -75.9(5) . . . . ?
C80 C39 C38 C37 49.9(5) . . . . ?
C60 N9 C62 C63 -0.3(6) . . . . ?
Ca2 N9 C62 C63 -178.6(3) . . . . ?
C60 N9 C62 C65 179.9(4) . . . . ?
Ca2 N9 C62 C65 1.6(5) . . . . ?
C64 C63 C62 N9 0.0(7) . . . . ?
C64 C63 C62 C65 179.8(4) . . . . ?
C77 C71 N11 C69 108.4(6) . . . . ?
C72 C71 N11 C69 -15.0(5) . . . . ?
C77 C71 N11 Ca2 -81.4(7) . . . . ?
C72 C71 N11 Ca2 155.2(4) . . . . ?
O8 Ca2 N11 C69 -89.1(3) . . . . ?
O4 Ca2 N11 C69 167.4(4) . . . . ?
N5 Ca2 N11 C69 115.2(3) . . . . ?
N9 Ca2 N11 C69 -8.2(3) . . . . ?
N12 Ca2 N11 C69 -8.0(4) . . . . ?
N6 Ca2 N11 C69 78.0(3) . . . . ?
N3 Ca2 N11 C69 -138.4(3) . . . . ?
O8 Ca2 N11 C71 101.6(4) . . . . ?
O4 Ca2 N11 C71 -2.0(4) . . . . ?
N5 Ca2 N11 C71 -54.1(5) . . . . ?
N9 Ca2 N11 C71 -177.6(5) . . . . ?
N12 Ca2 N11 C71 -177.4(4) . . . . ?
N6 Ca2 N11 C71 -91.3(4) . . . . ?
N3 Ca2 N11 C71 52.3(5) . . . . ?
C9 N6 C11 O19 3.8(5) . . . . ?
Ca2 N6 C11 O19 -168.3(3) . . . . ?
C9 N6 C11 C2 -177.3(4) . . . . ?
Ca2 N6 C11 C2 10.6(6) . . . . ?
C8 O19 C11 N6 7.2(6) . . . . ?
C8 O19 C11 C2 -171.8(4) . . . . ?
C13 N3 C16 C17 107.2(5) . . . . ?
Ca2 N3 C16 C17 -82.9(6) . . . . ?
C13 N3 C16 C15 -15.5(5) . . . . ?
Ca2 N3 C16 C15 154.4(4) . . . . ?
O8 Ca2 N12 C65 70.2(3) . . . . ?
O4 Ca2 N12 C65 -176.5(3) . . . . ?
N5 Ca2 N12 C65 -151.7(3) . . . . ?
N9 Ca2 N12 C65 -8.1(3) . . . . ?
N11 Ca2 N12 C65 -8.4(4) . . . . ?
N6 Ca2 N12 C65 -88.1(3) . . . . ?
N3 Ca2 N12 C65 143.7(3) . . . . ?
O8 Ca2 N12 C74 -95.4(4) . . . . ?
O4 Ca2 N12 C74 17.8(6) . . . . ?
N5 Ca2 N12 C74 42.7(4) . . . . ?
N9 Ca2 N12 C74 -173.8(4) . . . . ?
N11 Ca2 N12 C74 -174.0(4) . . . . ?
N6 Ca2 N12 C74 106.3(4) . . . . ?
N3 Ca2 N12 C74 -22.0(4) . . . . ?
C71 N11 C69 O23 6.7(6) . . . . ?
Ca2 N11 C69 O23 -165.6(3) . . . . ?
C71 N11 C69 C60 -175.6(4) . . . . ?
Ca2 N11 C69 C60 12.0(6) . . . . ?
C72 O23 C69 N11 5.3(6) . . . . ?
C72 O23 C69 C60 -172.5(4) . . . . ?
C48 O22 C51 C50 -14.7(5) . . . . ?
N2 C50 C51 O22 17.0(5) . . . . ?
C79 C50 C51 O22 -102.9(5) . . . . ?
C62 N9 C60 C59 0.8(6) . . . . ?
Ca2 N9 C60 C59 179.0(3) . . . . ?
C62 N9 C60 C69 -179.4(4) . . . . ?
Ca2 N9 C60 C69 -1.1(5) . . . . ?
C64 C59 C60 N9 -0.9(7) . . . . ?
C64 C59 C60 C69 179.2(4) . . . . ?
N11 C69 C60 N9 -7.5(6) . . . . ?
O23 C69 C60 N9 170.2(4) . . . . ?
N11 C69 C60 C59 172.4(5) . . . . ?
O23 C69 C60 C59 -9.9(7) . . . . ?
C52 N10 C54 C55 -13.4(5) . . . . ?
Ca3 N10 C54 C55 150.8(3) . . . . ?
C52 N10 C54 C57 110.5(4) . . . . ?
Ca3 N10 C54 C57 -85.3(5) . . . . ?
C54 N10 C52 O17 3.5(5) . . . . ?
Ca3 N10 C52 O17 -164.7(3) . . . . ?
C54 N10 C52 C46 -176.6(4) . . . . ?
Ca3 N10 C52 C46 15.2(5) . . . . ?
C55 O17 C52 N10 8.7(5) . . . . ?
C55 O17 C52 C46 -171.2(4) . . . . ?
N7 C46 C52 N10 -6.8(6) . . . . ?
C45 C46 C52 N10 175.1(4) . . . . ?
N7 C46 C52 O17 173.1(4) . . . . ?
C45 C46 C52 O17 -5.0(6) . . . . ?
C6 N5 C2 C3 1.0(7) . . . . ?
Ca2 N5 C2 C3 177.2(4) . . . . ?
C6 N5 C2 C11 179.4(4) . . . . ?
Ca2 N5 C2 C11 -4.4(5) . . . . ?
C4 C3 C2 N5 -0.3(8) . . . . ?
C4 C3 C2 C11 -178.5(5) . . . . ?
N6 C11 C2 N5 -4.5(7) . . . . ?
O19 C11 C2 N5 174.5(4) . . . . ?
N6 C11 C2 C3 173.9(5) . . . . ?
O19 C11 C2 C3 -7.1(7) . . . . ?
C11 N6 C9 C8 -12.5(5) . . . . ?
Ca2 N6 C9 C8 157.1(3) . . . . ?
C11 N6 C9 C20 112.9(4) . . . . ?
Ca2 N6 C9 C20 -77.6(5) . . . . ?
C82 C20 C9 N6 -64.0(5) . . . . ?
C86 C20 C9 N6 169.4(5) . . . . ?
C82 C20 C9 C8 53.6(6) . . . . ?
C86 C20 C9 C8 -73.1(6) . . . . ?
C74 N12 C65 O21 3.5(5) . . . . ?
Ca2 N12 C65 O21 -166.2(3) . . . . ?
C74 N12 C65 C62 -177.0(4) . . . . ?
Ca2 N12 C65 C62 13.3(5) . . . . ?
C67 O21 C65 N12 9.0(5) . . . . ?
C67 O21 C65 C62 -170.6(4) . . . . ?
N9 C62 C65 N12 -10.3(6) . . . . ?
C63 C62 C65 N12 169.9(4) . . . . ?
N9 C62 C65 O21 169.2(4) . . . . ?
C63 C62 C65 O21 -10.6(6) . . . . ?
N10 C54 C57 C58 -68.1(5) . . . . ?
C55 C54 C57 C58 47.8(6) . . . . ?
N10 C54 C57 C81 166.2(4) . . . . ?
C55 C54 C57 C81 -77.9(5) . . . . ?
C52 O17 C55 C54 -16.1(5) . . . . ?
N10 C54 C55 O17 17.8(5) . . . . ?
C57 C54 C55 O17 -102.5(5) . . . . ?
N3 C16 C17 C83 -62.2(7) . . . . ?
C15 C16 C17 C83 53.2(7) . . . . ?
N3 C16 C17 C19 172.3(5) . . . . ?
C15 C16 C17 C19 -72.3(7) . . . . ?
C11 O19 C8 C9 -14.2(5) . . . . ?
N6 C9 C8 O19 16.2(5) . . . . ?
C20 C9 C8 O19 -104.8(5) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
N4 C22 C27 C93 -52.5(14) . . . . ?
C23 C22 C27 C93 61.7(14) . . . . ?
N4 C22 C27 C87 46.6(7) . . . . ?
C23 C22 C27 C87 160.8(5) . . . . ?
N4 C22 C27 C26 172.5(6) . . . . ?
C23 C22 C27 C26 -73.4(7) . . . . ?
C2 N5 C6 C5 -0.8(8) . . . . ?
Ca2 N5 C6 C5 -177.0(4) . . . . ?
C2 N5 C6 C13 179.5(4) . . . . ?
Ca2 N5 C6 C13 3.4(6) . . . . ?
C4 C5 C6 N5 -0.1(8) . . . . ?
C4 C5 C6 C13 179.6(5) . . . . ?
N3 C13 C6 N5 -11.4(7) . . . . ?
O24 C13 C6 N5 167.8(4) . . . . ?
N3 C13 C6 C5 168.9(5) . . . . ?
O24 C13 C6 C5 -11.8(8) . . . . ?
C13 O24 C15 C16 -15.6(5) . . . . ?
N3 C16 C15 O24 18.8(5) . . . . ?
C17 C16 C15 O24 -100.9(5) . . . . ?
C69 O23 C72 C71 -14.4(5) . . . . ?
N11 C71 C72 O23 17.7(5) . . . . ?
C77 C71 C72 O23 -102.3(5) . . . . ?
C65 N12 C74 C67 -13.7(5) . . . . ?
Ca2 N12 C74 C67 153.1(3) . . . . ?
C65 N12 C74 C75 111.7(5) . . . . ?
Ca2 N12 C74 C75 -81.6(5) . . . . ?
O21 C67 C74 N12 18.3(5) . . . . ?
O21 C67 C74 C75 -101.8(5) . . . . ?
C85 C75 C74 N12 -72.6(5) . . . . ?
C76 C75 C74 N12 160.6(5) . . . . ?
C85 C75 C74 C67 44.3(6) . . . . ?
C76 C75 C74 C67 -82.5(6) . . . . ?
N11 C71 C77 C92 64.0(13) . . . . ?
C72 C71 C77 C92 179.6(11) . . . . ?
N11 C71 C77 C89 158.9(7) . . . . ?
C72 C71 C77 C89 -85.5(9) . . . . ?
N11 C71 C77 C78 -63.9(8) . . . . ?
C72 C71 C77 C78 51.7(8) . . . . ?
O10 Ca3 O1 Cl1 173.7(4) . . . . ?
N7 Ca3 O1 Cl1 38.6(4) . . . . ?
N8 Ca3 O1 Cl1 -96.3(4) . . . . ?
N1 Ca3 O1 Cl1 62.6(6) . . . . ?
N4 Ca3 O1 Cl1 -105.5(4) . . . . ?
N2 Ca3 O1 Cl1 105.0(4) . . . . ?
N10 Ca3 O1 Cl1 -25.5(4) . . . . ?
Ca3 O1 Cl1 O14 -70.7(5) . . . . ?
Ca3 O1 Cl1 O3 166.2(4) . . . . ?
Ca3 O1 Cl1 O2 47.5(5) . . . . ?
O8 Ca2 O4 Cl2 159.0(5) . . . . ?
N5 Ca2 O4 Cl2 22.8(5) . . . . ?
N9 Ca2 O4 Cl2 -116.3(5) . . . . ?
N11 Ca2 O4 Cl2 -122.2(5) . . . . ?
N12 Ca2 O4 Cl2 48.1(7) . . . . ?
N6 Ca2 O4 Cl2 -41.6(5) . . . . ?
N3 Ca2 O4 Cl2 87.5(5) . . . . ?
Ca2 O4 Cl2 O5 -81.4(6) . . . . ?
Ca2 O4 Cl2 O7 40.7(6) . . . . ?
Ca2 O4 Cl2 O6 160.0(4) . . . . ?
O4 Ca2 O8 Cl4 166.5(4) . . . . ?
N5 Ca2 O8 Cl4 -111.0(4) . . . . ?
N9 Ca2 O8 Cl4 29.7(4) . . . . ?
N11 Ca2 O8 Cl4 94.4(4) . . . . ?
N12 Ca2 O8 Cl4 -34.2(4) . . . . ?
N6 Ca2 O8 Cl4 58.0(6) . . . . ?
N3 Ca2 O8 Cl4 -114.3(4) . . . . ?
O12 Cl3 O10 Ca3 167.3(4) . . . . ?
O11 Cl3 O10 Ca3 47.5(5) . . . . ?
O13 Cl3 O10 Ca3 -71.2(5) . . . . ?
O1 Ca3 O10 Cl3 143.0(5) . . . . ?
N7 Ca3 O10 Cl3 -130.8(4) . . . . ?
N8 Ca3 O10 Cl3 4.1(5) . . . . ?
N1 Ca3 O10 Cl3 -61.1(5) . . . . ?
N4 Ca3 O10 Cl3 68.7(5) . . . . ?
N2 Ca3 O10 Cl3 -143.4(5) . . . . ?
N10 Ca3 O10 Cl3 17.2(7) . . . . ?
Ca2 O8 Cl4 O16 -85.0(4) . . . . ?
Ca2 O8 Cl4 O9 36.1(5) . . . . ?
Ca2 O8 Cl4 O15 155.5(3) . . . . ?
N2 C50 C79 C88 58.5(8) . . . . ?
C51 C50 C79 C88 174.2(6) . . . . ?
N2 C50 C79 C18 -59.9(6) . . . . ?
C51 C50 C79 C18 55.7(6) . . . . ?
N2 C50 C79 C91 170.8(6) . . . . ?
C51 C50 C79 C91 -73.6(7) . . . . ?
