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#$Date: 2022-02-04 21:41:35 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709302.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_7709302
loop_
_publ_author_name
'Basalov, Ivan V.'
'Kissel, Alexander A.'
'Nikolaevskaya, Elena N.'
'Druzhkov, Nikolai O.'
'Cherkasov, Anton V.'
'Long, Jérôme'
'Larionova, Joulia'
'Fukin, Georgy K.'
'Trifonov, Alexander A.'
_publ_section_title
;
 2-Imino-2,3-dihydrobenzoxazole-a useful platform for designing rare- and
 alkaline earth complexes with variable di- and trianionic O,N,N, ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1995
_journal_page_last               2004
_journal_paper_doi               10.1039/d1dt04139h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C68 H100 Ca2 N4 O4, C4 H8 O'
_chemical_formula_sum            'C72 H108 Ca2 N4 O5'
_chemical_formula_weight         1189.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.5560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1393(14)
_cell_length_b                   17.1302(13)
_cell_length_c                   13.5419(10)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.94
_cell_measurement_theta_min      3.02
_cell_volume                     3373.3(4)
_computing_cell_refinement       'Saint 8.34a'
_computing_data_collection       APEX2
_computing_data_reduction        'Saint 8.34a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20313
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.903
_diffrn_reflns_theta_min         2.802
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9633
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+3.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                8722
_reflns_number_total             9633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04139h2.cif
_cod_data_source_block           cadado
_cod_depositor_comments
'Adding full bibliography for 7709299--7709302.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7709302
_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   0.941
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_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 0.47073(4) 0.55825(5) 0.35013(6) 0.02334(16) Uani 1 1 d . . . . .
O1 O 0.60329(15) 0.54332(14) 0.5726(2) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.60236(18) 0.61691(17) 0.3994(3) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.43334(18) 0.66146(17) 0.2075(3) 0.0190(5) Uani 1 1 d D . . . .
C1 C 0.5958(2) 0.6826(2) 0.3501(4) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.5008(2) 0.7061(2) 0.2323(3) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.6730(9) 0.7293(10) 0.379(2) 0.017(4) Uani 0.36(6) 1 d . . P A 1
H3A H 0.730233 0.715807 0.466135 0.025 Uiso 0.36(6) 1 calc R U P A 1
H3B H 0.660242 0.785042 0.376387 0.025 Uiso 0.36(6) 1 calc R U P A 1
H3C H 0.679417 0.717764 0.314643 0.025 Uiso 0.36(6) 1 calc R U P A 1
C3* C 0.6734(6) 0.7433(9) 0.417(2) 0.030(3) Uani 0.64(6) 1 d . . P A 2
H3D H 0.721653 0.729269 0.508501 0.046 Uiso 0.64(6) 1 calc R U P A 2
H3E H 0.648843 0.794942 0.410747 0.046 Uiso 0.64(6) 1 calc R U P A 2
H3F H 0.699350 0.744398 0.373875 0.046 Uiso 0.64(6) 1 calc R U P A 2
C4 C 0.4904(3) 0.7684(3) 0.1584(5) 0.0373(10) Uani 1 1 d . . . . .
H4A H 0.430(3) 0.776(3) 0.088(5) 0.025(11) Uiso 1 1 d . . . . .
H4B H 0.538(5) 0.791(4) 0.186(7) 0.062(19) Uiso 1 1 d . . . . .
C5 C 0.6858(2) 0.58151(19) 0.5067(3) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.6812(2) 0.54118(17) 0.5932(3) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.7612(2) 0.50004(19) 0.6965(3) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.8369(2) 0.4993(2) 0.7035(3) 0.0212(6) Uani 1 1 d . . . . .
H8A H 0.890046 0.471673 0.773375 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8399(2) 0.5362(2) 0.6150(3) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.7624(2) 0.5777(2) 0.5161(3) 0.0227(7) Uani 1 1 d . . . . .
H10A H 0.761717 0.604062 0.453698 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7633(3) 0.4572(2) 0.7972(3) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.6890(3) 0.3943(3) 0.7317(5) 0.0374(9) Uani 1 1 d . . . . .
H12A H 0.686356 0.371359 0.795497 0.056 Uiso 1 1 calc R U . . .
H12B H 0.703680 0.353505 0.696920 0.056 Uiso 1 1 calc R U . . .
H12C H 0.629360 0.417585 0.660656 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7493(3) 0.5166(3) 0.8681(4) 0.0336(9) Uani 1 1 d . . . . .
H13A H 0.736128 0.488812 0.917636 0.050 Uiso 1 1 calc R U . . .
H13B H 0.697625 0.550971 0.804321 0.050 Uiso 1 1 calc R U . . .
H13C H 0.805262 0.547857 0.927541 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8557(3) 0.4176(3) 0.9020(4) 0.0382(10) Uani 1 1 d . . . . .
H14A H 0.855763 0.395905 0.969080 0.057 Uiso 1 1 calc R U . . .
H14B H 0.905280 0.455985 0.941355 0.057 Uiso 1 1 calc R U . . .
H14C H 0.865104 0.375485 0.862782 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9210(2) 0.5291(3) 0.6189(4) 0.0305(8) Uani 1 1 d . . . . .
C16 C 0.8980(4) 0.4672(5) 0.5207(6) 0.0637(18) Uani 1 1 d . . . . .
H16A H 0.899799 0.415442 0.552986 0.096 Uiso 1 1 calc R U . . .
H16B H 0.943134 0.469534 0.508439 0.096 Uiso 1 1 calc R U . . .
H16C H 0.836386 0.476962 0.437506 0.096 Uiso 1 1 calc R U . . .
C17 C 1.0089(3) 0.5052(4) 0.7525(4) 0.0464(12) Uani 1 1 d . . . . .
H17A H 1.022380 0.542799 0.817479 0.070 Uiso 1 1 calc R U . . .
H17B H 1.059931 0.504288 0.752153 0.070 Uiso 1 1 calc R U . . .
H17C H 1.000993 0.453121 0.773961 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9388(3) 0.6058(4) 0.5823(6) 0.0554(15) Uani 1 1 d . . . . .
H18A H 0.944088 0.647969 0.635668 0.083 Uiso 1 1 calc R U . . .
H18B H 0.887765 0.616964 0.490265 0.083 Uiso 1 1 calc R U . . .
H18C H 0.996177 0.601970 0.597215 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3422(10) 0.679(2) 0.0918(15) 0.024(4) Uani 0.495(6) 1 d D U P B 1
C20 C 0.2952(7) 0.7286(6) 0.1373(9) 0.029(2) Uani 0.495(6) 1 d D U P B 1
C21 C 0.2029(6) 0.7464(6) 0.0417(11) 0.0354(19) Uani 0.495(6) 1 d . U P B 1
H21A H 0.170940 0.773725 0.062776 0.042 Uiso 0.495(6) 1 calc R U P B 1
C22 C 0.1562(6) 0.7231(7) -0.0897(12) 0.035(2) Uani 0.495(6) 1 d . U P B 1
H22A H 0.093020 0.735327 -0.156352 0.042 Uiso 0.495(6) 1 calc R U P B 1
C23 C 0.2005(8) 0.6850(8) -0.1178(9) 0.030(2) Uani 0.495(6) 1 d . U P B 1
H23A H 0.167920 0.669379 -0.205206 0.036 Uiso 0.495(6) 1 calc R U P B 1
C24 C 0.2948(7) 0.6662(6) -0.0233(10) 0.0239(18) Uani 0.495(6) 1 d D U P B 1
C25 C 0.3456(6) 0.7534(5) 0.2762(10) 0.041(2) Uani 0.495(6) 1 d D U P B 1
H25A H 0.395278 0.713812 0.332118 0.049 Uiso 0.495(6) 1 calc R U P B 1
C26 C 0.3935(10) 0.8291(6) 0.3024(15) 0.060(2) Uani 0.495(6) 1 d D U P B 1
H26A H 0.437241 0.838911 0.396250 0.090 Uiso 0.495(6) 1 calc R U P B 1
H26B H 0.348110 0.871316 0.258443 0.090 Uiso 0.495(6) 1 calc R U P B 1
H26C H 0.426540 0.826671 0.269824 0.090 Uiso 0.495(6) 1 calc R U P B 1
C27 C 0.2922(9) 0.7556(7) 0.3210(13) 0.052(3) Uani 0.495(6) 1 d D U P B 1
H27A H 0.334470 0.762258 0.415569 0.079 Uiso 0.495(6) 1 calc R U P B 1
H27B H 0.258189 0.706610 0.297504 0.079 Uiso 0.495(6) 1 calc R U P B 1
H27C H 0.248888 0.799387 0.279354 0.079 Uiso 0.495(6) 1 calc R U P B 1
C28 C 0.3416(6) 0.6216(4) -0.0629(7) 0.0304(17) Uani 0.495(6) 1 d D U P B 1
H28A H 0.408585 0.618595 0.014950 0.037 Uiso 0.495(6) 1 calc R U P B 1
C29 C 0.3069(9) 0.5395(5) -0.1049(12) 0.045(3) Uani 0.495(6) 1 d D U P B 1
H29A H 0.330642 0.516541 -0.144158 0.068 Uiso 0.495(6) 1 calc R U P B 1
H29B H 0.239488 0.539857 -0.168637 0.068 Uiso 0.495(6) 1 calc R U P B 1
H29C H 0.327741 0.508503 -0.029127 0.068 Uiso 0.495(6) 1 calc R U P B 1
C30 C 0.3331(10) 0.6623(7) -0.1686(11) 0.064(2) Uani 0.495(6) 1 d D U P B 1
H30A H 0.370582 0.635059 -0.183473 0.097 Uiso 0.495(6) 1 calc R U P B 1
H30B H 0.354570 0.716320 -0.142478 0.097 Uiso 0.495(6) 1 calc R U P B 1
H30C H 0.268609 0.662166 -0.248903 0.097 Uiso 0.495(6) 1 calc R U P B 1
C19* C 0.3416(9) 0.6870(16) 0.1054(12) 0.017(3) Uani 0.505(6) 1 d D U P B 2
C20* C 0.2942(7) 0.7361(6) 0.0976(9) 0.0277(19) Uani 0.505(6) 1 d D U P B 2
C21* C 0.2015(7) 0.7487(6) -0.0158(13) 0.038(2) Uani 0.505(6) 1 d . U P B 2
H21B H 0.164873 0.786118 -0.015902 0.046 Uiso 0.505(6) 1 calc R U P B 2
C22* C 0.1649(9) 0.7052(8) -0.1273(12) 0.038(2) Uani 0.505(6) 1 d . U P B 2
H22B H 0.103537 0.714975 -0.204399 0.046 Uiso 0.505(6) 1 calc R U P B 2
C23* C 0.2128(7) 0.6514(8) -0.1285(9) 0.033(2) Uani 0.505(6) 1 d . U P B 2
H23B H 0.184722 0.622462 -0.205993 0.040 Uiso 0.505(6) 1 calc R U P B 2
C24* C 0.3029(7) 0.6355(6) -0.0209(10) 0.029(2) Uani 0.505(6) 1 d D U P B 2
C25* C 0.3369(6) 0.7826(4) 0.2201(9) 0.0325(17) Uani 0.505(6) 1 d D U P B 2
H25B H 0.404898 0.781704 0.271234 0.039 Uiso 0.505(6) 1 calc R U P B 2
C26* C 0.3088(10) 0.8669(5) 0.1948(14) 0.060(2) Uani 0.505(6) 1 d D U P B 2
H26D H 0.351356 0.896758 0.275398 0.090 Uiso 0.505(6) 1 calc R U P B 2
H26E H 0.246306 0.871545 0.163913 0.090 Uiso 0.505(6) 1 calc R U P B 2
H26F H 0.310282 0.887386 0.128659 0.090 Uiso 0.505(6) 1 calc R U P B 2
C27* C 0.3210(11) 0.7468(6) 0.3047(13) 0.053(3) Uani 0.505(6) 1 d D U P B 2
H27D H 0.345909 0.781265 0.378864 0.080 Uiso 0.505(6) 1 calc R U P B 2
H27E H 0.351843 0.696028 0.336365 0.080 Uiso 0.505(6) 1 calc R U P B 2
H27F H 0.254857 0.739807 0.254500 0.080 Uiso 0.505(6) 1 calc R U P B 2
C28* C 0.3567(6) 0.5714(6) -0.0218(9) 0.049(2) Uani 0.505(6) 1 d D U P B 2
H28B H 0.402040 0.552267 0.069841 0.058 Uiso 0.505(6) 1 calc R U P B 2
C29* C 0.3020(11) 0.5019(9) -0.1021(14) 0.063(4) Uani 0.505(6) 1 d D U P B 2
H29D H 0.342656 0.463246 -0.095411 0.095 Uiso 0.505(6) 1 calc R U P B 2
H29E H 0.254582 0.517685 -0.193050 0.095 Uiso 0.505(6) 1 calc R U P B 2
H29F H 0.272678 0.478896 -0.070683 0.095 Uiso 0.505(6) 1 calc R U P B 2
C30* C 0.4124(9) 0.6012(8) -0.0554(12) 0.064(2) Uani 0.505(6) 1 d D U P B 2
H30D H 0.454421 0.560193 -0.039368 0.097 Uiso 0.505(6) 1 calc R U P B 2
H30E H 0.447939 0.646808 -0.001592 0.097 Uiso 0.505(6) 1 calc R U P B 2
H30F H 0.371259 0.616056 -0.147372 0.097 Uiso 0.505(6) 1 calc R U P B 2
O2 O 0.5014(2) 0.44494(17) 0.2844(3) 0.0310(6) Uani 1 1 d . . . . .
C31 C 0.5577(11) 0.4490(6) 0.2466(15) 0.050(3) Uani 0.61(2) 1 d . . P C 1
H31A H 0.576310 0.503502 0.249691 0.060 Uiso 0.61(2) 1 calc R U P C 1
H31B H 0.523668 0.428298 0.157678 0.060 Uiso 0.61(2) 1 calc R U P C 1
C32 C 0.6420(8) 0.3982(8) 0.3471(14) 0.051(4) Uani 0.61(2) 1 d . . P C 1
H32A H 0.669978 0.377796 0.311233 0.061 Uiso 0.61(2) 1 calc R U P C 1
H32B H 0.688965 0.428243 0.427016 0.061 Uiso 0.61(2) 1 calc R U P C 1
C33 C 0.6056(7) 0.3347(8) 0.3737(10) 0.048(3) Uani 0.61(2) 1 d . . P C 1
H33A H 0.582152 0.291319 0.311041 0.058 Uiso 0.61(2) 1 calc R U P C 1
H33B H 0.652122 0.314543 0.463363 0.058 Uiso 0.61(2) 1 calc R U P C 1
C31* C 0.5113(12) 0.4507(8) 0.1879(14) 0.034(3) Uani 0.39(2) 1 d . . P C 2
H31C H 0.504670 0.505263 0.158926 0.041 Uiso 0.39(2) 1 calc R U P C 2
H31D H 0.465913 0.417426 0.111522 0.041 Uiso 0.39(2) 1 calc R U P C 2
C32* C 0.6107(9) 0.4203(7) 0.2638(14) 0.033(3) Uani 0.39(2) 1 d . . P C 2
H32C H 0.615461 0.388779 0.207154 0.040 Uiso 0.39(2) 1 calc R U P C 2
H32D H 0.655064 0.464105 0.300950 0.040 Uiso 0.39(2) 1 calc R U P C 2
C33* C 0.6274(10) 0.3708(10) 0.3700(13) 0.031(3) Uani 0.39(2) 1 d . . P C 2
H33C H 0.681558 0.390712 0.456180 0.037 Uiso 0.39(2) 1 calc R U P C 2
H33D H 0.640075 0.316196 0.361762 0.037 Uiso 0.39(2) 1 calc R U P C 2
C34 C 0.5345(4) 0.3738(3) 0.3571(6) 0.0530(14) Uani 1 1 d . . . . .
H34A H 0.555485 0.385369 0.444368 0.064 Uiso 0.61(2) 1 calc R U P C 1
H34B H 0.481818 0.337451 0.314134 0.064 Uiso 0.61(2) 1 calc R U P C 1
H34C H 0.492323 0.329238 0.307639 0.064 Uiso 0.39(2) 1 calc R U P C 2
H34D H 0.549821 0.378844 0.442116 0.064 Uiso 0.39(2) 1 calc R U P C 2
O1S O 0.500000 0.1362(7) 1.000000 0.128(4) Uani 1 2 d S TU P . .
C1S C 0.4470(7) 0.1827(5) 0.8878(9) 0.099(3) Uani 1 1 d D U . . .
H1SA H 0.380655 0.174526 0.839839 0.119 Uiso 1 1 calc R U . . .
H1SB H 0.459698 0.169008 0.829819 0.119 Uiso 1 1 calc R U . . .
C2S C 0.4717(5) 0.2632(3) 0.9292(5) 0.078(2) Uani 1 1 d D U . . .
H2SA H 0.415841 0.295291 0.887764 0.094 Uiso 1 1 calc R U . . .
H2SB H 0.506768 0.284764 0.905043 0.094 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
O1 Ca1 N2 121.10(9) 2_656 . ?
O1 Ca1 O2 117.79(10) 2_656 . ?
N2 Ca1 O2 108.92(10) . . ?
O1 Ca1 N1 142.21(9) 2_656 . ?
N2 Ca1 N1 67.29(10) . . ?
O2 Ca1 N1 88.57(10) . . ?
O1 Ca1 O1 82.79(8) 2_656 . ?
N2 Ca1 O1 128.62(9) . . ?
O2 Ca1 O1 93.84(9) . . ?
N1 Ca1 O1 67.99(8) . . ?
O1 Ca1 C6 105.45(8) 2_656 . ?
N2 Ca1 C6 115.25(9) . . ?
O2 Ca1 C6 81.67(9) . . ?
N1 Ca1 C6 48.83(9) . . ?
O1 Ca1 C6 22.74(7) . . ?
O1 Ca1 C5 129.15(8) 2_656 . ?
N2 Ca1 C5 91.37(9) . . ?
O2 Ca1 C5 79.87(10) . . ?
N1 Ca1 C5 24.08(9) . . ?
O1 Ca1 C5 47.16(8) . . ?
C6 Ca1 C5 25.69(7) . . ?
O1 Ca1 C1 140.29(10) 2_656 . ?
N2 Ca1 C1 48.01(9) . . ?
O2 Ca1 C1 100.22(11) . . ?
N1 Ca1 C1 20.07(9) . . ?
O1 Ca1 C1 83.66(9) . . ?
C6 Ca1 C1 67.29(8) . . ?
C5 Ca1 C1 43.82(8) . . ?
O1 Ca1 C2 133.10(9) 2_656 . ?
N2 Ca1 C2 21.15(9) . . ?
O2 Ca1 C2 106.82(10) . . ?
N1 Ca1 C2 46.38(9) . . ?
O1 Ca1 C2 108.89(9) . . ?
C6 Ca1 C2 94.11(8) . . ?
C5 Ca1 C2 70.43(8) . . ?
C1 Ca1 C2 26.87(8) . . ?
O1 Ca1 Ca1 43.41(6) 2_656 2_656 ?
N2 Ca1 Ca1 131.22(7) . 2_656 ?
O2 Ca1 Ca1 118.34(7) . 2_656 ?
N1 Ca1 Ca1 101.36(7) . 2_656 ?
O1 Ca1 Ca1 40.80(5) . 2_656 ?
C6 Ca1 Ca1 63.37(6) . 2_656 ?
C5 Ca1 Ca1 85.79(6) . 2_656 ?
C1 Ca1 Ca1 109.27(7) . 2_656 ?
C2 Ca1 Ca1 123.78(7) . 2_656 ?
C6 O1 Ca1 149.7(2) . 2_656 ?
C6 O1 Ca1 113.46(18) . . ?
Ca1 O1 Ca1 95.80(8) 2_656 . ?
C1 N1 C5 125.2(3) . . ?
C1 N1 Ca1 120.2(2) . . ?
C5 N1 Ca1 112.9(2) . . ?
C2 N2 C19* 116.5(13) . . ?
C2 N2 C19 116.7(16) . . ?
C2 N2 Ca1 119.4(2) . . ?
C19* N2 Ca1 123.4(13) . . ?
C19 N2 Ca1 123.9(16) . . ?
N1 C1 C3 126.4(6) . . ?
N1 C1 C2 115.7(3) . . ?
C3 C1 C2 116.6(7) . . ?
N1 C1 C3* 124.2(5) . . ?
C2 C1 C3* 119.1(4) . . ?
N1 C1 Ca1 39.72(17) . . ?
C3 C1 Ca1 165.7(6) . . ?
C2 C1 Ca1 77.77(19) . . ?
C3* C1 Ca1 152.5(10) . . ?
N2 C2 C4 126.5(3) . . ?
N2 C2 C1 114.8(3) . . ?
C4 C2 C1 118.7(3) . . ?
N2 C2 Ca1 39.42(15) . . ?
C4 C2 Ca1 165.9(3) . . ?
C1 C2 Ca1 75.36(18) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3* H3D 109.5 . . ?
C1 C3* H3E 109.5 . . ?
H3D C3* H3E 109.5 . . ?
C1 C3* H3F 109.5 . . ?
H3D C3* H3F 109.5 . . ?
H3E C3* H3F 109.5 . . ?
C2 C4 H4A 111(3) . . ?
C2 C4 H4B 116(5) . . ?
H4A C4 H4B 133(6) . . ?
C10 C5 C6 122.2(3) . . ?
C10 C5 N1 122.2(3) . . ?
C6 C5 N1 115.0(3) . . ?
C10 C5 Ca1 151.8(2) . . ?
C6 C5 Ca1 75.00(17) . . ?
N1 C5 Ca1 42.99(15) . . ?
O1 C6 C5 118.7(3) . . ?
O1 C6 C7 124.5(3) . . ?
C5 C6 C7 116.8(3) . . ?
O1 C6 Ca1 43.80(14) . . ?
C5 C6 Ca1 79.30(17) . . ?
C7 C6 Ca1 154.7(2) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C11 120.9(3) . . ?
C6 C7 C11 120.3(3) . . ?
C7 C8 C9 124.3(3) . . ?
C7 C8 H8A 117.8 . . ?
C9 C8 H8A 117.8 . . ?
C10 C9 C8 116.7(3) . . ?
C10 C9 C15 120.0(3) . . ?
C8 C9 C15 123.2(3) . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C5 C10 H10A 119.5 . . ?
C7 C11 C12 110.3(3) . . ?
C7 C11 C14 112.7(3) . . ?
C12 C11 C14 107.7(3) . . ?
C7 C11 C13 109.0(3) . . ?
C12 C11 C13 110.8(3) . . ?
C14 C11 C13 106.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 108.2(4) . . ?
C18 C15 C16 108.4(4) . . ?
C17 C15 C16 108.6(4) . . ?
C18 C15 C9 111.1(3) . . ?
C17 C15 C9 112.1(3) . . ?
C16 C15 C9 108.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 N2 137.6(16) . . ?
C24 C19 C20 116.4(8) . . ?
N2 C19 C20 106.0(12) . . ?
C21 C20 C25 119.8(9) . . ?
C21 C20 C19 116.4(9) . . ?
C25 C20 C19 123.8(7) . . ?
C20 C21 C22 119.1(9) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 122.6(9) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C19 C24 C23 125.0(12) . . ?
C19 C24 C28 115.1(10) . . ?
C23 C24 C28 119.7(9) . . ?
C27 C25 C26 111.0(7) . . ?
C27 C25 C20 117.4(8) . . ?
C26 C25 C20 109.7(10) . . ?
C27 C25 H25A 106.0 . . ?
C26 C25 H25A 106.0 . . ?
C20 C25 H25A 106.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.1(7) . . ?
C29 C28 C24 112.8(7) . . ?
C30 C28 C24 112.3(8) . . ?
C29 C28 H28A 107.4 . . ?
C30 C28 H28A 107.4 . . ?
C24 C28 H28A 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20* C19* N2 133.7(15) . . ?
C20* C19* C24* 119.6(8) . . ?
N2 C19* C24* 106.7(11) . . ?
C19* C20* C21* 123.2(11) . . ?
C19* C20* C25* 115.9(9) . . ?
C21* C20* C25* 120.7(9) . . ?
C22* C21* C20* 119.0(10) . . ?
C22* C21* H21B 120.5 . . ?
C20* C21* H21B 120.5 . . ?
C23* C22* C21* 121.7(11) . . ?
C23* C22* H22B 119.1 . . ?
C21* C22* H22B 119.1 . . ?
C22* C23* C24* 122.1(11) . . ?
C22* C23* H23B 119.0 . . ?
C24* C23* H23B 119.0 . . ?
C23* C24* C28* 121.7(10) . . ?
C23* C24* C19* 114.1(9) . . ?
C28* C24* C19* 124.1(8) . . ?
C27* C25* C20* 113.0(8) . . ?
C27* C25* C26* 110.3(7) . . ?
C20* C25* C26* 113.5(8) . . ?
C27* C25* H25B 106.5 . . ?
C20* C25* H25B 106.5 . . ?
C26* C25* H25B 106.5 . . ?
C25* C26* H26D 109.5 . . ?
C25* C26* H26E 109.5 . . ?
H26D C26* H26E 109.5 . . ?
C25* C26* H26F 109.5 . . ?
H26D C26* H26F 109.5 . . ?
H26E C26* H26F 109.5 . . ?
C25* C27* H27D 109.5 . . ?
C25* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
C25* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
C29* C28* C30* 110.6(7) . . ?
C29* C28* C24* 115.3(10) . . ?
C30* C28* C24* 112.3(10) . . ?
C29* C28* H28B 105.9 . . ?
C30* C28* H28B 105.9 . . ?
C24* C28* H28B 105.9 . . ?
C28* C29* H29D 109.5 . . ?
C28* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
C28* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?
C28* C30* H30D 109.5 . . ?
C28* C30* H30E 109.5 . . ?
H30D C30* H30E 109.5 . . ?
C28* C30* H30F 109.5 . . ?
H30D C30* H30F 109.5 . . ?
H30E C30* H30F 109.5 . . ?
C34 O2 C31* 115.0(6) . . ?
C34 O2 C31 100.6(6) . . ?
C34 O2 Ca1 123.2(3) . . ?
C31* O2 Ca1 119.8(5) . . ?
C31 O2 Ca1 120.8(4) . . ?
O2 C31 C32 104.6(10) . . ?
O2 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O2 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C33 C32 C31 104.2(9) . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 100.1(9) . . ?
C34 C33 H33A 111.7 . . ?
C32 C33 H33A 111.7 . . ?
C34 C33 H33B 111.7 . . ?
C32 C33 H33B 111.7 . . ?
H33A C33 H33B 109.5 . . ?
O2 C31* C32* 101.8(9) . . ?
O2 C31* H31C 111.4 . . ?
C32* C31* H31C 111.4 . . ?
O2 C31* H31D 111.4 . . ?
C32* C31* H31D 111.4 . . ?
H31C C31* H31D 109.3 . . ?
C33* C32* C31* 103.2(9) . . ?
C33* C32* H32C 111.1 . . ?
C31* C32* H32C 111.1 . . ?
C33* C32* H32D 111.1 . . ?
C31* C32* H32D 111.1 . . ?
H32C C32* H32D 109.1 . . ?
C32* C33* C34 109.3(8) . . ?
C32* C33* H33C 109.8 . . ?
C34 C33* H33C 109.8 . . ?
C32* C33* H33D 109.8 . . ?
C34 C33* H33D 109.8 . . ?
H33C C33* H33D 108.3 . . ?
C33 C34 O2 117.9(8) . . ?
O2 C34 C33* 93.6(7) . . ?
C33 C34 H34A 107.8 . . ?
O2 C34 H34A 107.8 . . ?
C33 C34 H34B 107.8 . . ?
O2 C34 H34B 107.8 . . ?
H34A C34 H34B 107.2 . . ?
O2 C34 H34C 113.0 . . ?
C33* C34 H34C 113.0 . . ?
O2 C34 H34D 113.0 . . ?
C33* C34 H34D 113.0 . . ?
H34C C34 H34D 110.4 . . ?
C1S O1S C1S 110.8(11) . 2_657 ?
O1S C1S C2S 107.3(8) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C2S 106.5(5) . 2_657 ?
C1S C2S H2SA 110.4 . . ?
C2S C2S H2SA 110.4 2_657 . ?
C1S C2S H2SB 110.4 . . ?
C2S C2S H2SB 110.4 2_657 . ?
H2SA C2S H2SB 108.6 . . ?
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 O1 2.258(2) 2_656 ?
Ca1 N2 2.360(3) . ?
Ca1 O2 2.363(3) . ?
Ca1 N1 2.370(3) . ?
Ca1 O1 2.374(2) . ?
Ca1 C6 3.147(3) . ?
Ca1 C5 3.201(3) . ?
Ca1 C1 3.205(4) . ?
Ca1 C2 3.237(3) . ?
Ca1 Ca1 3.4377(13) 2_656 ?
O1 C6 1.326(3) . ?
N1 C1 1.273(5) . ?
N1 C5 1.418(4) . ?
N2 C2 1.341(4) . ?
N2 C19* 1.425(6) . ?
N2 C19 1.425(6) . ?
C1 C3 1.490(14) . ?
C1 C2 1.497(5) . ?
C1 C3* 1.535(12) . ?
C2 C4 1.387(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3* H3D 0.9800 . ?
C3* H3E 0.9800 . ?
C3* H3F 0.9800 . ?
C4 H4A 0.91(5) . ?
C4 H4B 0.83(7) . ?
C5 C10 1.389(4) . ?
C5 C6 1.412(4) . ?
C6 C7 1.419(4) . ?
C7 C8 1.390(4) . ?
C7 C11 1.525(4) . ?
C8 C9 1.389(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(4) . ?
C9 C15 1.524(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.527(6) . ?
C11 C14 1.528(5) . ?
C11 C13 1.537(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.520(7) . ?
C15 C17 1.521(5) . ?
C15 C16 1.524(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.21(2) . ?
C19 C20 1.63(2) . ?
C20 C21 1.383(13) . ?
C20 C25 1.513(10) . ?
C21 C22 1.434(16) . ?
C21 H21A 0.9500 . ?
C22 C23 1.306(16) . ?
C22 H22A 0.9500 . ?
C23 C24 1.413(14) . ?
C23 H23A 0.9500 . ?
C24 C28 1.517(10) . ?
C25 C27 1.490(8) . ?
C25 C26 1.491(8) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.501(8) . ?
C28 C30 1.503(8) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19* C20* 1.19(2) . ?
C19* C24* 1.61(2) . ?
C20* C21* 1.418(13) . ?
C20* C25* 1.513(9) . ?
C21* C22* 1.397(18) . ?
C21* H21B 0.9500 . ?
C22* C23* 1.307(18) . ?
C22* H22B 0.9500 . ?
C23* C24* 1.380(14) . ?
C23* H23B 0.9500 . ?
C24* C28* 1.510(10) . ?
C25* C27* 1.496(8) . ?
C25* C26* 1.502(8) . ?
C25* H25B 1.0000 . ?
C26* H26D 0.9800 . ?
C26* H26E 0.9800 . ?
C26* H26F 0.9800 . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* C29* 1.489(8) . ?
C28* C30* 1.495(8) . ?
C28* H28B 1.0000 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 0.9800 . ?
C30* H30D 0.9800 . ?
C30* H30E 0.9800 . ?
C30* H30F 0.9800 . ?
O2 C34 1.430(6) . ?
O2 C31* 1.440(12) . ?
O2 C31 1.464(10) . ?
C31 C32 1.536(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.46(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.397(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31* C32* 1.550(17) . ?
C31* H31C 0.9900 . ?
C31* H31D 0.9900 . ?
C32* C33* 1.514(18) . ?
C32* H32C 0.9900 . ?
C32* H32D 0.9900 . ?
C33* C34 1.671(17) . ?
C33* H33C 0.9900 . ?
C33* H33D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
O1S C1S 1.403(11) . ?
O1S C1S 1.403(11) 2_657 ?
C1S C2S 1.447(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C2S 1.466(11) 2_657 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
