#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:34:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303762 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719647.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_7719647
loop_
_publ_author_name
'Seifert, Fabian'
'Piesik, Dirk F.-J.'
'Portwich, Flavio L.'
'Kowalke, Janine'
'Seifert, Andreas'
'Matsidik, Rukiya'
'Görls, Helmar'
'Sommer, Michael'
'Harder, Sjoerd'
'Kretschmer, Robert'
_publ_section_title
;
 Mono- and dinuclear β-oxo-δ-diiminate (BODDI) based catalysts
 for the ring-opening polymerization of L-lactide.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15780
_journal_page_last               15794
_journal_paper_doi               10.1039/d5dt01934f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C70 H100 Ca2 N4 O4, C4 H8 O'
_chemical_formula_sum            'C74 H108 Ca2 N4 O5'
_chemical_formula_weight         1213.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.076(2)
_cell_angle_beta                 99.197(2)
_cell_angle_gamma                93.601(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0733(4)
_cell_length_b                   15.6118(5)
_cell_length_c                   17.5387(4)
_cell_measurement_reflns_used    45140
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.420
_cell_volume                     3493.06(18)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45140
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.420
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         15897
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+8.9439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11590
_reflns_number_total             15897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01934f2.cif
_cod_data_source_block           FO7169_(BODDI)2Ca2
_cod_depositor_comments
'Adding full bibliography for 7719641--7719649.cif.'
_cod_database_code               7719647
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.70852(5) 0.19025(5) 0.81578(4) 0.01806(15) Uani 1 1 d . . . . .
Ca2 Ca 0.78942(5) 0.29563(5) 0.68255(4) 0.01919(16) Uani 1 1 d . . . . .
O1 O 0.70035(16) 0.16952(15) 0.67954(14) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.82348(17) 0.29847(16) 0.81612(14) 0.0219(5) Uani 1 1 d . . . . .
O3 O 0.67121(18) 0.30354(19) 0.93929(16) 0.0333(6) Uani 1 1 d . . . . .
O4 O 0.64882(19) 0.32118(17) 0.60197(16) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.5424(2) 0.1161(2) 0.74941(17) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.8479(2) 0.1761(2) 0.57341(17) 0.0215(6) Uani 1 1 d . . . . .
N3 N 0.8505(2) 0.15020(19) 0.88594(17) 0.0203(6) Uani 1 1 d . . . . .
N4 N 0.8543(2) 0.45648(19) 0.76687(18) 0.0229(6) Uani 1 1 d . . . . .
C1 C 0.4648(2) 0.1284(2) 0.7941(2) 0.0224(7) Uani 1 1 d . . . . .
C2 C 0.4046(2) 0.1972(3) 0.7928(2) 0.0265(8) Uani 1 1 d . . . . .
C3 C 0.3281(3) 0.2080(3) 0.8363(3) 0.0344(9) Uani 1 1 d . . . . .
H3A H 0.286368 0.253137 0.834777 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3122(3) 0.1551(3) 0.8810(3) 0.0378(10) Uani 1 1 d . . . . .
H4A H 0.259091 0.162711 0.909200 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3739(3) 0.0899(3) 0.8852(2) 0.0340(9) Uani 1 1 d . . . . .
H5A H 0.364352 0.055250 0.918353 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4497(3) 0.0750(3) 0.8411(2) 0.0269(8) Uani 1 1 d . . . . .
C7 C 0.4218(3) 0.2556(3) 0.7429(3) 0.0330(9) Uani 1 1 d . . . . .
H7A H 0.491978 0.257710 0.738950 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4026(3) 0.3576(3) 0.7866(3) 0.0467(12) Uani 1 1 d . . . . .
H8A H 0.439968 0.384367 0.844293 0.070 Uiso 1 1 calc R U . . .
H8B H 0.333169 0.358638 0.787328 0.070 Uiso 1 1 calc R U . . .
H8C H 0.422401 0.394339 0.755744 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3627(3) 0.2126(3) 0.6533(3) 0.0407(10) Uani 1 1 d . . . . .
H9A H 0.382170 0.151620 0.623542 0.061 Uiso 1 1 calc R U . . .
H9B H 0.374444 0.253720 0.624197 0.061 Uiso 1 1 calc R U . . .
H9C H 0.293424 0.204988 0.654814 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5180(3) 0.0058(3) 0.8493(2) 0.0308(8) Uani 1 1 d . . . . .
H10A H 0.559742 -0.002776 0.806494 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4660(3) -0.0906(3) 0.8325(3) 0.0446(11) Uani 1 1 d . . . . .
H11A H 0.514244 -0.132584 0.835011 0.067 Uiso 1 1 calc R U . . .
H11B H 0.423857 -0.115780 0.776684 0.067 Uiso 1 1 calc R U . . .
H11C H 0.426697 -0.085067 0.875040 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5845(3) 0.0473(3) 0.9350(3) 0.0421(10) Uani 1 1 d . . . . .
H12A H 0.622792 0.105010 0.941280 0.063 Uiso 1 1 calc R U . . .
H12B H 0.628307 0.002650 0.940584 0.063 Uiso 1 1 calc R U . . .
H12C H 0.545420 0.060973 0.978660 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5228(2) 0.0494(2) 0.6715(2) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.5868(2) 0.0309(2) 0.6153(2) 0.0210(7) Uani 1 1 d . . . . .
H14A H 0.569302 -0.026180 0.567467 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6734(2) 0.0848(2) 0.6197(2) 0.0185(6) Uani 1 1 d . . . . .
C16 C 0.7315(2) 0.0459(2) 0.5601(2) 0.0213(7) Uani 1 1 d . . . . .
H16A H 0.710990 -0.018040 0.525183 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8141(2) 0.0849(2) 0.5433(2) 0.0215(7) Uani 1 1 d . . . . .
C18 C 0.8655(3) 0.0126(3) 0.4847(2) 0.0272(8) Uani 1 1 d . . . . .
H18A H 0.927321 0.042754 0.481977 0.041 Uiso 1 1 calc R U . . .
H18B H 0.824389 -0.015268 0.428485 0.041 Uiso 1 1 calc R U . . .
H18C H 0.877768 -0.036160 0.506094 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4278(3) -0.0164(3) 0.6393(2) 0.0272(8) Uani 1 1 d . . . . .
H19A H 0.375250 0.017803 0.660704 0.041 Uiso 1 1 calc R U . . .
H19B H 0.433674 -0.067487 0.658633 0.041 Uiso 1 1 calc R U . . .
H19C H 0.413146 -0.041981 0.577776 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9252(3) 0.2055(2) 0.5410(2) 0.0237(7) Uani 1 1 d . . . . .
C21 C 1.0148(3) 0.2472(3) 0.5960(2) 0.0278(8) Uani 1 1 d . . . . .
C22 C 1.0899(3) 0.2770(3) 0.5645(3) 0.0322(9) Uani 1 1 d . . . . .
H22A H 1.151010 0.304813 0.600790 0.039 Uiso 1 1 calc R U . . .
C23 C 1.0769(3) 0.2666(3) 0.4817(3) 0.0377(10) Uani 1 1 d . . . . .
H23A H 1.129204 0.285900 0.461066 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9880(3) 0.2284(3) 0.4291(3) 0.0331(9) Uani 1 1 d . . . . .
H24A H 0.979568 0.222946 0.372519 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9104(3) 0.1975(3) 0.4564(2) 0.0280(8) Uani 1 1 d . . . . .
C26 C 1.0327(3) 0.2554(3) 0.6867(2) 0.0259(8) Uani 1 1 d . . . . .
H26A H 0.970969 0.269541 0.707367 0.031 Uiso 1 1 calc R U . . .
C27 C 1.0547(3) 0.1627(3) 0.6924(3) 0.0399(10) Uani 1 1 d . . . . .
H27A H 1.002759 0.112847 0.655213 0.060 Uiso 1 1 calc R U . . .
H27B H 1.058785 0.168009 0.750339 0.060 Uiso 1 1 calc R U . . .
H27C H 1.116713 0.148032 0.675285 0.060 Uiso 1 1 calc R U . . .
C28 C 1.1120(3) 0.3337(3) 0.7458(3) 0.0359(9) Uani 1 1 d . . . . .
H28A H 1.097063 0.392834 0.742601 0.054 Uiso 1 1 calc R U . . .
H28B H 1.174609 0.320436 0.729325 0.054 Uiso 1 1 calc R U . . .
H28C H 1.115484 0.338026 0.803386 0.054 Uiso 1 1 calc R U . . .
C29 C 0.8130(3) 0.1580(3) 0.3961(2) 0.0313(8) Uani 1 1 d . . . . .
H29A H 0.772468 0.124914 0.421204 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7600(4) 0.2364(4) 0.3860(3) 0.0518(12) Uani 1 1 d . . . . .
H30A H 0.748686 0.277963 0.440711 0.078 Uiso 1 1 calc R U . . .
H30B H 0.697642 0.209908 0.346980 0.078 Uiso 1 1 calc R U . . .
H30C H 0.799721 0.271877 0.363906 0.078 Uiso 1 1 calc R U . . .
C31 C 0.8233(3) 0.0869(4) 0.3097(3) 0.0470(12) Uani 1 1 d . . . . .
H31A H 0.859152 0.037880 0.317158 0.070 Uiso 1 1 calc R U . . .
H31B H 0.858613 0.118622 0.281794 0.070 Uiso 1 1 calc R U . . .
H31C H 0.758635 0.058986 0.275118 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8120(3) 0.5261(2) 0.7437(2) 0.0256(8) Uani 1 1 d . . . . .
C33 C 0.8293(3) 0.5384(3) 0.6716(3) 0.0342(9) Uani 1 1 d . . . . .
C34 C 0.7787(4) 0.5999(3) 0.6460(3) 0.0417(10) Uani 1 1 d . . . . .
H34A H 0.790740 0.609279 0.597775 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7115(3) 0.6475(3) 0.6889(3) 0.0369(9) Uani 1 1 d . . . . .
H35A H 0.676405 0.687734 0.669346 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6961(3) 0.6361(3) 0.7602(3) 0.0341(9) Uani 1 1 d . . . . .
H36A H 0.651325 0.670413 0.790507 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7444(3) 0.5755(3) 0.7894(2) 0.0292(8) Uani 1 1 d . . . . .
C38 C 0.9025(4) 0.4862(4) 0.6225(3) 0.0528(13) Uani 1 1 d . . . . .
H38A H 0.900318 0.424021 0.626837 0.063 Uiso 1 1 calc R U . . .
C39 C 1.0038(4) 0.5344(6) 0.6593(4) 0.086(2) Uani 1 1 d . . . . .
H39A H 1.020103 0.542991 0.718372 0.129 Uiso 1 1 calc R U . . .
H39B H 1.009164 0.595369 0.655223 0.129 Uiso 1 1 calc R U . . .
H39C H 1.048854 0.496527 0.628388 0.129 Uiso 1 1 calc R U . . .
C40 C 0.8793(4) 0.4678(4) 0.5296(3) 0.0682(17) Uani 1 1 d . . . . .
H40A H 0.919204 0.422209 0.499737 0.102 Uiso 1 1 calc R U . . .
H40B H 0.893391 0.526185 0.522230 0.102 Uiso 1 1 calc R U . . .
H40C H 0.810434 0.443244 0.506975 0.102 Uiso 1 1 calc R U . . .
C41 C 0.7195(3) 0.5572(3) 0.8631(3) 0.0350(9) Uani 1 1 d . . . . .
H41A H 0.774368 0.528966 0.884124 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6287(4) 0.4856(4) 0.8339(3) 0.0537(13) Uani 1 1 d . . . . .
H42A H 0.639546 0.428194 0.789643 0.081 Uiso 1 1 calc R U . . .
H42B H 0.573623 0.510728 0.811845 0.081 Uiso 1 1 calc R U . . .
H42C H 0.614580 0.471862 0.881337 0.081 Uiso 1 1 calc R U . . .
C43 C 0.7076(5) 0.6453(4) 0.9364(3) 0.0658(16) Uani 1 1 d . . . . .
H43A H 0.766896 0.690058 0.954475 0.099 Uiso 1 1 calc R U . . .
H43B H 0.695970 0.629048 0.983246 0.099 Uiso 1 1 calc R U . . .
H43C H 0.652397 0.673213 0.918476 0.099 Uiso 1 1 calc R U . . .
C44 C 0.9226(3) 0.4828(2) 0.8368(2) 0.0233(7) Uani 1 1 d . . . . .
C45 C 0.9547(3) 0.4231(2) 0.8746(2) 0.0242(7) Uani 1 1 d . . . . .
H45A H 1.013928 0.446002 0.914700 0.029 Uiso 1 1 calc R U . . .
C46 C 0.9116(2) 0.3326(2) 0.8617(2) 0.0203(7) Uani 1 1 d . . . . .
C47 C 0.9658(2) 0.2800(2) 0.8981(2) 0.0225(7) Uani 1 1 d . . . . .
H47A H 1.031397 0.306917 0.922782 0.027 Uiso 1 1 calc R U . . .
C48 C 0.9404(2) 0.1945(2) 0.9045(2) 0.0220(7) Uani 1 1 d . . . . .
C49 C 1.0263(3) 0.1540(3) 0.9359(2) 0.0287(8) Uani 1 1 d . . . . .
H49A H 1.005129 0.090217 0.929339 0.043 Uiso 1 1 calc R U . . .
H49B H 1.052332 0.192457 0.995338 0.043 Uiso 1 1 calc R U . . .
H49C H 1.076912 0.153369 0.903325 0.043 Uiso 1 1 calc R U . . .
C50 C 0.9724(3) 0.5835(3) 0.8780(2) 0.0346(9) Uani 1 1 d . . . . .
H50A H 0.992370 0.602715 0.835071 0.052 Uiso 1 1 calc R U . . .
H50B H 1.029773 0.588234 0.919937 0.052 Uiso 1 1 calc R U . . .
H50C H 0.927168 0.624333 0.905307 0.052 Uiso 1 1 calc R U . . .
C51 C 0.8344(2) 0.0690(2) 0.9041(2) 0.0232(7) Uani 1 1 d . . . . .
C52 C 0.8430(2) 0.0754(3) 0.9877(2) 0.0252(7) Uani 1 1 d . . . . .
C53 C 0.8198(3) -0.0050(3) 1.0014(2) 0.0305(8) Uani 1 1 d . . . . .
H53A H 0.825643 -0.001127 1.057292 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7886(3) -0.0903(3) 0.9353(3) 0.0327(9) Uani 1 1 d . . . . .
H54A H 0.772839 -0.144336 0.945899 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7805(3) -0.0966(3) 0.8531(3) 0.0309(8) Uani 1 1 d . . . . .
H55A H 0.759207 -0.155321 0.807906 0.037 Uiso 1 1 calc R U . . .
C56 C 0.8028(3) -0.0184(3) 0.8359(2) 0.0276(8) Uani 1 1 d . . . . .
C57 C 0.8741(3) 0.1677(3) 1.0633(2) 0.0282(8) Uani 1 1 d . . . . .
H57A H 0.897370 0.215654 1.043078 0.034 Uiso 1 1 calc R U . . .
C58 C 0.7891(3) 0.2009(3) 1.1064(3) 0.0438(11) Uani 1 1 d . . . . .
H58A H 0.737057 0.208974 1.066297 0.066 Uiso 1 1 calc R U . . .
H58B H 0.811180 0.260501 1.154218 0.066 Uiso 1 1 calc R U . . .
H58C H 0.764699 0.154417 1.126132 0.066 Uiso 1 1 calc R U . . .
C59 C 0.9579(3) 0.1608(3) 1.1283(3) 0.0394(10) Uani 1 1 d . . . . .
H59A H 1.011191 0.136185 1.100510 0.059 Uiso 1 1 calc R U . . .
H59B H 0.934557 0.118841 1.153215 0.059 Uiso 1 1 calc R U . . .
H59C H 0.981065 0.222808 1.172452 0.059 Uiso 1 1 calc R U . . .
C60 C 0.7998(3) -0.0280(3) 0.7463(2) 0.0297(8) Uani 1 1 d . . . . .
H60A H 0.775690 0.028803 0.741025 0.036 Uiso 1 1 calc R U . . .
C61 C 0.7327(3) -0.1134(3) 0.6800(3) 0.0402(10) Uani 1 1 d . . . . .
H61A H 0.727576 -0.109989 0.624834 0.060 Uiso 1 1 calc R U . . .
H61B H 0.668137 -0.114465 0.694086 0.060 Uiso 1 1 calc R U . . .
H61C H 0.759539 -0.170237 0.678613 0.060 Uiso 1 1 calc R U . . .
C62 C 0.9025(3) -0.0311(3) 0.7268(3) 0.0425(10) Uani 1 1 d . . . . .
H62A H 0.899898 -0.034662 0.669538 0.064 Uiso 1 1 calc R U . . .
H62B H 0.928171 -0.086093 0.731913 0.064 Uiso 1 1 calc R U . . .
H62C H 0.945032 0.025378 0.766620 0.064 Uiso 1 1 calc R U . . .
C63 C 0.5895(3) 0.3191(3) 0.9813(3) 0.0404(10) Uani 1 1 d . . . . .
H63A H 0.585458 0.278156 1.012516 0.049 Uiso 1 1 calc R U . . .
H63B H 0.528022 0.306066 0.940074 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6075(4) 0.4187(4) 1.0397(3) 0.0584(14) Uani 1 1 d . . . . .
H64A H 0.577312 0.428518 1.089099 0.070 Uiso 1 1 calc R U . . .
H64B H 0.581818 0.458892 1.011329 0.070 Uiso 1 1 calc R U . . .
C65 C 0.7156(4) 0.4383(4) 1.0648(4) 0.078(2) Uani 1 1 d . . . . .
H65A H 0.738321 0.425104 1.115234 0.093 Uiso 1 1 calc R U . . .
H65B H 0.738261 0.504325 1.077287 0.093 Uiso 1 1 calc R U . . .
C66 C 0.7524(3) 0.3749(3) 0.9913(3) 0.0419(11) Uani 1 1 d . . . . .
H66A H 0.775113 0.409936 0.959425 0.050 Uiso 1 1 calc R U . . .
H66B H 0.807214 0.346096 1.010234 0.050 Uiso 1 1 calc R U . . .
C67 C 0.6140(9) 0.3984(5) 0.5831(7) 0.036(2) Uani 0.65(2) 1 d . . P A 1
H67A H 0.653509 0.415072 0.547521 0.044 Uiso 0.65(2) 1 calc R U P A 1
H67B H 0.617190 0.453966 0.635381 0.044 Uiso 0.65(2) 1 calc R U P A 1
C68 C 0.5106(9) 0.3635(7) 0.5370(8) 0.042(3) Uani 0.65(2) 1 d . . P A 1
H68A H 0.488590 0.398318 0.501974 0.051 Uiso 0.65(2) 1 calc R U P A 1
H68B H 0.466007 0.367678 0.576270 0.051 Uiso 0.65(2) 1 calc R U P A 1
C67A C 0.5844(12) 0.3954(9) 0.6117(12) 0.026(4) Uani 0.35(2) 1 d . . P A 2
H67C H 0.621198 0.458776 0.641463 0.031 Uiso 0.35(2) 1 calc R U P A 2
H67D H 0.531486 0.388011 0.640640 0.031 Uiso 0.35(2) 1 calc R U P A 2
C68A C 0.5471(16) 0.3737(12) 0.5199(13) 0.036(4) Uani 0.35(2) 1 d . . P A 2
H68C H 0.598200 0.391374 0.493659 0.043 Uiso 0.35(2) 1 calc R U P A 2
H68D H 0.490033 0.405594 0.511648 0.043 Uiso 0.35(2) 1 calc R U P A 2
C69 C 0.5181(4) 0.2628(3) 0.4836(3) 0.0479(12) Uani 1 1 d . . . . .
H69A H 0.543975 0.257934 0.433028 0.058 Uiso 0.65(2) 1 calc R U P A 1
H69B H 0.454216 0.223514 0.466079 0.058 Uiso 0.65(2) 1 calc R U P A 1
H69C H 0.449904 0.246039 0.485849 0.058 Uiso 0.35(2) 1 calc R U P A 2
H69D H 0.527354 0.232934 0.424996 0.058 Uiso 0.35(2) 1 calc R U P A 2
C70 C 0.5892(3) 0.2350(3) 0.5432(3) 0.0387(10) Uani 1 1 d . . . . .
H70A H 0.553590 0.205473 0.573312 0.046 Uiso 1 1 calc R U . . .
H70B H 0.629970 0.190464 0.511725 0.046 Uiso 1 1 calc R U . . .
O1T O 0.2831(6) 0.5497(6) 0.7091(6) 0.166(3) Uani 1 1 d . . . . .
C1T C 0.3815(7) 0.6244(7) 0.7504(6) 0.128(3) Uani 1 1 d . . . . .
H1TA H 0.367668 0.689685 0.773495 0.154 Uiso 1 1 calc R U . . .
H1TB H 0.424957 0.611413 0.793868 0.154 Uiso 1 1 calc R U . . .
C2T C 0.4208(5) 0.6011(6) 0.6700(6) 0.095(2) Uani 1 1 d . . . . .
H2TA H 0.434199 0.659829 0.661978 0.114 Uiso 1 1 calc R U . . .
H2TB H 0.483811 0.577719 0.678397 0.114 Uiso 1 1 calc R U . . .
C3T C 0.3631(5) 0.5363(6) 0.5959(5) 0.088(2) Uani 1 1 d D . . . .
H3TA H 0.323961 0.567376 0.564461 0.106 Uiso 1 1 calc R U . . .
H3TB H 0.402796 0.495602 0.559311 0.106 Uiso 1 1 calc R U . . .
C4T C 0.3023(7) 0.4843(7) 0.6271(6) 0.128(3) Uani 1 1 d D . . . .
H4TA H 0.335341 0.433249 0.634945 0.153 Uiso 1 1 calc R U . . .
H4TB H 0.240277 0.456600 0.586392 0.153 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 O1 73.79(8) . . ?
O2 Ca1 O3 89.06(9) . . ?
O1 Ca1 O3 137.50(10) . . ?
O2 Ca1 N3 80.15(9) . . ?
O1 Ca1 N3 117.77(9) . . ?
O3 Ca1 N3 96.27(10) . . ?
O2 Ca1 N1 141.83(9) . . ?
O1 Ca1 N1 76.68(9) . . ?
O3 Ca1 N1 96.84(9) . . ?
N3 Ca1 N1 135.93(10) . . ?
O1 Ca2 O2 73.58(8) . . ?
O1 Ca2 O4 87.66(9) . . ?
O2 Ca2 O4 132.79(10) . . ?
O1 Ca2 N4 144.50(9) . . ?
O2 Ca2 N4 77.02(9) . . ?
O4 Ca2 N4 98.19(10) . . ?
O1 Ca2 N2 80.78(9) . . ?
O2 Ca2 N2 117.98(9) . . ?
O4 Ca2 N2 100.43(10) . . ?
N4 Ca2 N2 131.51(10) . . ?
C63 O3 C66 108.4(3) . . ?
C63 O3 Ca1 137.2(2) . . ?
C66 O3 Ca1 114.2(2) . . ?
C70 O4 C67 108.5(4) . . ?
C70 O4 C67A 105.5(6) . . ?
C70 O4 Ca2 113.0(2) . . ?
C67 O4 Ca2 137.2(4) . . ?
C67A O4 Ca2 137.4(6) . . ?
C13 N1 C1 115.9(3) . . ?
C13 N1 Ca1 120.4(2) . . ?
C1 N1 Ca1 122.8(2) . . ?
C17 N2 C20 118.8(3) . . ?
C17 N2 Ca2 124.3(2) . . ?
C20 N2 Ca2 117.0(2) . . ?
C48 N3 C51 119.1(3) . . ?
C48 N3 Ca1 125.4(2) . . ?
C51 N3 Ca1 115.4(2) . . ?
C44 N4 C32 119.3(3) . . ?
C44 N4 Ca2 122.9(2) . . ?
C32 N4 Ca2 117.6(2) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 N1 120.7(3) . . ?
C2 C1 N1 119.3(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 121.3(3) . . ?
C1 C2 C7 119.9(3) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C10 119.5(3) . . ?
C1 C6 C10 121.2(3) . . ?
C2 C7 C9 112.4(3) . . ?
C2 C7 C8 112.5(4) . . ?
C9 C7 C8 110.0(3) . . ?
C2 C7 H7A 107.2 . . ?
C9 C7 H7A 107.2 . . ?
C8 C7 H7A 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 109.3(3) . . ?
C12 C10 C11 111.2(3) . . ?
C6 C10 C11 113.9(3) . . ?
C12 C10 H10A 107.4 . . ?
C6 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 124.7(3) . . ?
N1 C13 C19 120.6(3) . . ?
C14 C13 C19 114.6(3) . . ?
C13 C14 C15 129.3(3) . . ?
C13 C14 H14A 115.4 . . ?
C15 C14 H14A 115.4 . . ?
O1 C15 C16 120.9(3) . . ?
O1 C15 C14 120.6(3) . . ?
C16 C15 C14 118.5(3) . . ?
C17 C16 C15 131.4(3) . . ?
C17 C16 H16A 114.3 . . ?
C15 C16 H16A 114.3 . . ?
N2 C17 C16 125.9(3) . . ?
N2 C17 C18 120.8(3) . . ?
C16 C17 C18 113.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.6(3) . . ?
C21 C20 N2 118.5(3) . . ?
C25 C20 N2 120.9(3) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C26 120.0(3) . . ?
C20 C21 C26 121.5(3) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C20 118.1(3) . . ?
C24 C25 C29 119.6(3) . . ?
C20 C25 C29 122.3(3) . . ?
C28 C26 C21 114.2(3) . . ?
C28 C26 C27 109.8(3) . . ?
C21 C26 C27 111.3(3) . . ?
C28 C26 H26A 107.1 . . ?
C21 C26 H26A 107.1 . . ?
C27 C26 H26A 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 110.5(3) . . ?
C25 C29 C31 112.5(3) . . ?
C30 C29 C31 110.3(4) . . ?
C25 C29 H29A 107.8 . . ?
C30 C29 H29A 107.8 . . ?
C31 C29 H29A 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 120.5(3) . . ?
C33 C32 N4 120.3(3) . . ?
C37 C32 N4 118.9(3) . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 C38 120.5(4) . . ?
C32 C33 C38 120.9(4) . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
C35 C36 C37 122.0(4) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C36 C37 C32 117.9(4) . . ?
C36 C37 C41 121.0(4) . . ?
C32 C37 C41 120.8(3) . . ?
C39 C38 C40 109.4(4) . . ?
C39 C38 C33 112.1(4) . . ?
C40 C38 C33 113.8(4) . . ?
C39 C38 H38A 107.1 . . ?
C40 C38 H38A 107.1 . . ?
C33 C38 H38A 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 109.8(4) . . ?
C37 C41 C43 113.7(4) . . ?
C42 C41 C43 110.8(4) . . ?
C37 C41 H41A 107.4 . . ?
C42 C41 H41A 107.4 . . ?
C43 C41 H41A 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 124.2(3) . . ?
N4 C44 C50 119.5(3) . . ?
C45 C44 C50 116.2(3) . . ?
C44 C45 C46 129.2(3) . . ?
C44 C45 H45A 115.4 . . ?
C46 C45 H45A 115.4 . . ?
O2 C46 C47 120.8(3) . . ?
O2 C46 C45 120.9(3) . . ?
C47 C46 C45 118.3(3) . . ?
C46 C47 C48 131.7(3) . . ?
C46 C47 H47A 114.2 . . ?
C48 C47 H47A 114.2 . . ?
N3 C48 C47 125.4(3) . . ?
N3 C48 C49 120.6(3) . . ?
C47 C48 C49 114.0(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 120.0(3) . . ?
C52 C51 N3 121.4(3) . . ?
C56 C51 N3 118.5(3) . . ?
C53 C52 C51 118.9(3) . . ?
C53 C52 C57 118.7(3) . . ?
C51 C52 C57 122.3(3) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 H53A 119.3 . . ?
C52 C53 H53A 119.3 . . ?
C53 C54 C55 119.6(4) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C56 C55 C54 121.3(4) . . ?
C56 C55 H55A 119.4 . . ?
C54 C55 H55A 119.4 . . ?
C55 C56 C51 118.8(3) . . ?
C55 C56 C60 120.3(3) . . ?
C51 C56 C60 120.8(3) . . ?
C52 C57 C58 111.4(3) . . ?
C52 C57 C59 111.8(3) . . ?
C58 C57 C59 109.0(3) . . ?
C52 C57 H57A 108.2 . . ?
C58 C57 H57A 108.2 . . ?
C59 C57 H57A 108.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 C61 114.4(3) . . ?
C56 C60 C62 110.3(3) . . ?
C61 C60 C62 108.8(3) . . ?
C56 C60 H60A 107.7 . . ?
C61 C60 H60A 107.7 . . ?
C62 C60 H60A 107.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O3 C63 C64 105.8(4) . . ?
O3 C63 H63A 110.6 . . ?
C64 C63 H63A 110.6 . . ?
O3 C63 H63B 110.6 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.7 . . ?
C63 C64 C65 103.5(4) . . ?
C63 C64 H64A 111.1 . . ?
C65 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
C65 C64 H64B 111.1 . . ?
H64A C64 H64B 109.0 . . ?
C64 C65 C66 105.4(4) . . ?
C64 C65 H65A 110.7 . . ?
C66 C65 H65A 110.7 . . ?
C64 C65 H65B 110.7 . . ?
C66 C65 H65B 110.7 . . ?
H65A C65 H65B 108.8 . . ?
O3 C66 C65 106.4(4) . . ?
O3 C66 H66A 110.5 . . ?
C65 C66 H66A 110.5 . . ?
O3 C66 H66B 110.5 . . ?
C65 C66 H66B 110.5 . . ?
H66A C66 H66B 108.6 . . ?
O4 C67 C68 105.2(8) . . ?
O4 C67 H67A 110.7 . . ?
C68 C67 H67A 110.7 . . ?
O4 C67 H67B 110.7 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C67 C68 C69 101.2(8) . . ?
C67 C68 H68A 111.5 . . ?
C69 C68 H68A 111.5 . . ?
C67 C68 H68B 111.5 . . ?
C69 C68 H68B 111.5 . . ?
H68A C68 H68B 109.3 . . ?
O4 C67A C68A 98.5(14) . . ?
O4 C67A H67C 112.1 . . ?
C68A C67A H67C 112.1 . . ?
O4 C67A H67D 112.1 . . ?
C68A C67A H67D 112.1 . . ?
H67C C67A H67D 109.7 . . ?
C67A C68A C69 101.2(14) . . ?
C67A C68A H68C 111.5 . . ?
C69 C68A H68C 111.5 . . ?
C67A C68A H68D 111.5 . . ?
C69 C68A H68D 111.5 . . ?
H68C C68A H68D 109.3 . . ?
C68 C69 C70 102.6(5) . . ?
C70 C69 C68A 102.3(7) . . ?
C68 C69 H69A 111.2 . . ?
C70 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
C70 C69 H69B 111.2 . . ?
H69A C69 H69B 109.2 . . ?
C70 C69 H69C 111.3 . . ?
C68A C69 H69C 111.3 . . ?
C70 C69 H69D 111.3 . . ?
C68A C69 H69D 111.3 . . ?
H69C C69 H69D 109.2 . . ?
O4 C70 C69 105.8(3) . . ?
O4 C70 H70A 110.6 . . ?
C69 C70 H70A 110.6 . . ?
O4 C70 H70B 110.6 . . ?
C69 C70 H70B 110.6 . . ?
H70A C70 H70B 108.7 . . ?
C4T O1T C1T 104.1(7) . . ?
C2T C1T O1T 96.4(7) . . ?
C2T C1T H1TA 112.5 . . ?
O1T C1T H1TA 112.5 . . ?
C2T C1T H1TB 112.5 . . ?
O1T C1T H1TB 112.5 . . ?
H1TA C1T H1TB 110.0 . . ?
C3T C2T C1T 117.7(7) . . ?
C3T C2T H2TA 107.9 . . ?
C1T C2T H2TA 107.9 . . ?
C3T C2T H2TB 107.9 . . ?
C1T C2T H2TB 107.9 . . ?
H2TA C2T H2TB 107.2 . . ?
C4T C3T C2T 101.8(7) . . ?
C4T C3T H3TA 111.4 . . ?
C2T C3T H3TA 111.4 . . ?
C4T C3T H3TB 111.4 . . ?
C2T C3T H3TB 111.4 . . ?
H3TA C3T H3TB 109.3 . . ?
C3T C4T O1T 108.4(8) . . ?
C3T C4T H4TA 110.0 . . ?
O1T C4T H4TA 110.0 . . ?
C3T C4T H4TB 110.0 . . ?
O1T C4T H4TB 110.0 . . ?
H4TA C4T H4TB 108.4 . . ?
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
Ca1 O2 2.262(2) . ?
Ca1 O1 2.270(2) . ?
Ca1 O3 2.387(3) . ?
Ca1 N3 2.418(3) . ?
Ca1 N1 2.436(3) . ?
Ca2 O1 2.245(2) . ?
Ca2 O2 2.298(2) . ?
Ca2 O4 2.388(3) . ?
Ca2 N4 2.411(3) . ?
Ca2 N2 2.416(3) . ?
O1 C15 1.327(4) . ?
O2 C46 1.320(4) . ?
O3 C63 1.447(4) . ?
O3 C66 1.457(5) . ?
O4 C70 1.455(4) . ?
O4 C67 1.458(8) . ?
O4 C67A 1.492(13) . ?
N1 C13 1.343(4) . ?
N1 C1 1.426(4) . ?
N2 C17 1.341(4) . ?
N2 C20 1.432(4) . ?
N3 C48 1.332(4) . ?
N3 C51 1.432(4) . ?
N4 C44 1.338(4) . ?
N4 C32 1.427(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.414(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.515(6) . ?
C3 C4 1.366(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C6 C10 1.522(5) . ?
C7 C9 1.526(6) . ?
C7 C8 1.549(6) . ?
C7 H7A 1.0000 . ?
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 C12 1.516(6) . ?
C10 C11 1.532(6) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(5) . ?
C13 C19 1.521(5) . ?
C14 C15 1.413(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.409(4) . ?
C16 C17 1.403(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.523(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.408(5) . ?
C20 C25 1.421(5) . ?
C21 C22 1.399(5) . ?
C21 C26 1.524(5) . ?
C22 C23 1.380(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24A 0.9500 . ?
C25 C29 1.523(5) . ?
C26 C28 1.523(5) . ?
C26 C27 1.535(6) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.524(6) . ?
C29 C31 1.541(6) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.402(5) . ?
C32 C37 1.420(5) . ?
C33 C34 1.392(6) . ?
C33 C38 1.526(6) . ?
C34 C35 1.381(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.396(5) . ?
C36 H36A 0.9500 . ?
C37 C41 1.512(5) . ?
C38 C39 1.491(8) . ?
C38 C40 1.520(7) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.525(6) . ?
C41 C43 1.531(6) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.391(5) . ?
C44 C50 1.528(5) . ?
C45 C46 1.422(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.408(5) . ?
C47 C48 1.410(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.519(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.417(5) . ?
C51 C56 1.420(5) . ?
C52 C53 1.392(5) . ?
C52 C57 1.526(5) . ?
C53 C54 1.384(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.393(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.392(5) . ?
C55 H55A 0.9500 . ?
C56 C60 1.514(5) . ?
C57 C58 1.530(5) . ?
C57 C59 1.543(5) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.531(5) . ?
C60 C62 1.538(6) . ?
C60 H60A 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.484(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.492(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.493(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.504(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.519(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C67A C68A 1.51(3) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69 1.603(19) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69 C70 1.531(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O1T C4T 1.497(11) . ?
O1T C1T 1.626(12) . ?
C1T C2T 1.521(12) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.395(10) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.444(7) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
