#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303909.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_4303909
loop_
_publ_author_name
'Raquel Ferreirós-Martínez'
'David Esteban-Gómez'
'Andrés de Blas'
'Carlos Platas-Iglesias'
'Teresa Rodríguez-Blas'
_publ_contact_author_address
;
Departamento de Quimica Fundamental
Facultade de Ciencias
Universidade da Coruna
Campus da Zapateira s/n
15071 A Coruna
Spain
;
_publ_contact_author_email       ucambv@udc.es
_publ_contact_author_fax         '+ 34 981 167065'
_publ_contact_author_name        'De Blas, Andres'
_publ_contact_author_phone       '+ 34 981 167000'
_publ_section_title
;
Eight-Coordinate Zn(II), Cd(II), and Pb(II) Complexes Based on a
1,7-Diaza-12-crown-4 Platform Endowed with a Remarkable Selectivity over
Ca(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11821
_journal_page_last               11831
_journal_paper_doi               10.1021/ic901883h
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H26 Cd N4 O6, 2(C6 H16 N), 2(Cl O4)'
_chemical_formula_sum            'C34 H58 Cd Cl2 N6 O14'
_chemical_formula_weight         958.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-03-19T13:47:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6010(4)
_cell_length_b                   12.1990(2)
_cell_length_c                   14.9570(3)
_cell_measurement_reflns_used    8909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.413
_cell_measurement_theta_min      2.3355
_cell_measurement_wavelength     0.71073
_cell_volume                     4123.79(13)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        'SAINT and XPREP'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       'omega and  phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64835
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SABADS, Bruker-AXS  Version 2004/1
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²+14.1912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                3515
_reflns_number_total             5138
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901883h_si_002_3.cif
_cod_data_source_block           compound2
_cod_database_code               4303909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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
O1 O 0.44061(14) 0.0084(3) 0.1676(2) 0.0346(7) Uani 1 1 d . . .
O2 O 0.44482(14) -0.1347(3) 0.0743(2) 0.0326(7) Uani 1 1 d . . .
C1 C 0.4671(2) -0.0547(4) 0.1155(3) 0.0276(9) Uani 1 1 d . . .
C2 C 0.53272(19) -0.0379(3) 0.1008(3) 0.0252(8) Uani 1 1 d D . .
C3 C 0.5674(2) -0.1094(4) 0.0508(3) 0.0302(9) Uani 1 1 d D . .
H3 H 0.5487 -0.1654 0.0167 0.036 Uiso 1 1 calc R A 1
Cd1A Cd 0.5 0.1333(9) 0.25 0.028(3) Uani 0.422(19) 2 d SPDU . 1
N1A N 0.5640(7) 0.0444(13) 0.1447(12) 0.021(3) Uani 0.422(19) 1 d PDU . 1
C4A C 0.6307(15) -0.1005(16) 0.0494(19) 0.027(4) Uani 0.422(19) 1 d PDU . 1
H4A H 0.6542 -0.1558 0.0223 0.033 Uiso 0.422(19) 1 calc PR . 1
C5A C 0.6568(8) -0.0098(13) 0.0883(12) 0.030(4) Uani 0.422(19) 1 d PDU . 1
H5A H 0.6981 0.0023 0.0822 0.036 Uiso 0.422(19) 1 calc PR . 1
C6A C 0.6225(7) 0.0627(12) 0.1361(12) 0.023(3) Uani 0.422(19) 1 d PDU . 1
C7A C 0.6446(6) 0.1631(10) 0.1891(9) 0.028(3) Uani 0.422(19) 1 d PDU . 1
H7A H 0.6585 0.1388 0.2486 0.033 Uiso 0.422(19) 1 calc PR . 1
H7B H 0.6786 0.1963 0.1573 0.033 Uiso 0.422(19) 1 calc PR . 1
N2A N 0.5994(6) 0.2440(9) 0.2004(8) 0.029(3) Uani 0.422(19) 1 d PDU . 1
C8A C 0.5851(7) 0.2937(11) 0.1102(8) 0.030(3) Uani 0.422(19) 1 d PDU . 1
H8A H 0.616 0.3475 0.0933 0.036 Uiso 0.422(19) 1 calc PR . 1
H8B H 0.584 0.2357 0.0639 0.036 Uiso 0.422(19) 1 calc PR . 1
C9A C 0.5257(7) 0.3497(9) 0.1164(8) 0.027(3) Uani 0.422(19) 1 d PDU . 1
H9A H 0.5261 0.405 0.1649 0.032 Uiso 0.422(19) 1 calc PR . 1
H9B H 0.5164 0.3873 0.0594 0.032 Uiso 0.422(19) 1 calc PR . 1
O3A O 0.4821(6) 0.2674(8) 0.1347(7) 0.024(2) Uani 0.422(19) 1 d PDU . 1
C10A C 0.4234(7) 0.3062(12) 0.1477(8) 0.029(3) Uani 0.422(19) 1 d PDU . 1
H10A H 0.3953 0.2452 0.1376 0.035 Uiso 0.422(19) 1 calc PR . 1
H10B H 0.4148 0.364 0.1031 0.035 Uiso 0.422(19) 1 calc PR . 1
C11A C 0.5863(7) 0.3530(10) 0.2577(8) 0.033(3) Uani 0.422(19) 1 d PDU . 1
H11A H 0.6204 0.4039 0.2562 0.039 Uiso 0.422(19) 1 calc PR . 1
H11B H 0.5506 0.3914 0.2357 0.039 Uiso 0.422(19) 1 calc PR . 1
Cd1B Cd 0.4875(4) 0.1412(7) 0.2477(4) 0.0168(7) Uani 0.289(9) 1 d PDU . 2
N1B N 0.5490(5) 0.0552(10) 0.1380(9) 0.023(3) Uani 0.578(19) 1 d PDU . 2
C4B C 0.6246(11) -0.0754(14) 0.0387(14) 0.034(4) Uani 0.578(19) 1 d PDU . 2
H4B H 0.6506 -0.1177 0.0027 0.041 Uiso 0.578(19) 1 calc PR . 2
C5B C 0.6448(5) 0.0197(14) 0.0784(8) 0.038(3) Uani 0.578(19) 1 d PDU . 2
H5B H 0.6849 0.0414 0.0717 0.046 Uiso 0.578(19) 1 calc PR . 2
C6B C 0.6064(6) 0.0822(12) 0.1274(9) 0.031(3) Uani 0.578(19) 1 d PDU . 2
C7B C 0.6252(6) 0.1868(12) 0.1745(7) 0.045(3) Uani 0.578(19) 1 d PDU . 2
H7C H 0.6439 0.1676 0.2322 0.053 Uiso 0.578(19) 1 calc PR . 2
H7D H 0.6551 0.2249 0.1374 0.053 Uiso 0.578(19) 1 calc PR . 2
N2B N 0.5751(6) 0.2618(9) 0.1912(6) 0.042(3) Uani 0.578(19) 1 d PDU . 2
C8B C 0.5563(8) 0.3126(9) 0.1069(6) 0.043(3) Uani 0.578(19) 1 d PDU . 2
H8C H 0.5604 0.2583 0.0581 0.051 Uiso 0.578(19) 1 calc PR . 2
H8D H 0.5828 0.3749 0.0933 0.051 Uiso 0.578(19) 1 calc PR . 2
C9B C 0.4932(8) 0.3531(7) 0.1094(7) 0.046(3) Uani 0.578(19) 1 d PDU . 2
H9C H 0.4887 0.4099 0.1562 0.055 Uiso 0.578(19) 1 calc PR . 2
H9D H 0.4824 0.386 0.0511 0.055 Uiso 0.578(19) 1 calc PR . 2
O3B O 0.4552(7) 0.2618(6) 0.1284(5) 0.037(2) Uani 0.578(19) 1 d PDU . 2
C10B C 0.3945(8) 0.2883(9) 0.1412(7) 0.042(3) Uani 0.578(19) 1 d PDU . 2
H10C H 0.3698 0.2228 0.13 0.05 Uiso 0.578(19) 1 calc PR . 2
H10D H 0.3826 0.3462 0.0985 0.05 Uiso 0.578(19) 1 calc PR . 2
C11B C 0.6150(7) 0.3281(9) 0.2638(7) 0.043(3) Uani 0.578(19) 1 d PDU . 2
H11C H 0.6573 0.3198 0.2481 0.052 Uiso 0.578(19) 1 calc PR . 2
H11D H 0.6051 0.407 0.2605 0.052 Uiso 0.578(19) 1 calc PR . 2
Cl1 Cl 0.67437(6) 0.57329(11) 0.06824(8) 0.0406(3) Uani 1 1 d . . .
O7 O 0.61244(17) 0.5875(4) 0.0756(3) 0.0581(11) Uani 1 1 d . B .
O4A O 0.6855(6) 0.5809(10) -0.0304(8) 0.0478(10) Uani 0.368(6) 1 d PD B 1
O5A O 0.6852(5) 0.4567(8) 0.0889(7) 0.0478(10) Uani 0.368(6) 1 d PD B 1
O6A O 0.7052(5) 0.6402(9) 0.1122(8) 0.0478(10) Uani 0.368(6) 1 d PD B 1
O4B O 0.6888(6) 0.5455(10) -0.0176(9) 0.0478(10) Uani 0.356(7) 1 d PD B 2
O5B O 0.6956(6) 0.5133(10) 0.1391(9) 0.0478(10) Uani 0.356(7) 1 d PD B 2
O6B O 0.6993(6) 0.6913(9) 0.0819(9) 0.0478(10) Uani 0.356(7) 1 d PD B 2
O4C O 0.6964(7) 0.4816(11) 0.0092(9) 0.0478(10) Uani 0.277(6) 1 d PD B 3
O5C O 0.6987(9) 0.5426(13) 0.1587(10) 0.0478(10) Uani 0.277(6) 1 d PD B 3
O6C O 0.7092(7) 0.6628(11) 0.0415(11) 0.0478(10) Uani 0.277(6) 1 d PD B 3
N3 N 0.64760(18) 0.2177(5) 0.8407(3) 0.0461(12) Uani 1 1 d . . .
H3N H 0.6183 0.1777 0.8696 0.055 Uiso 1 1 calc R C 1
C17A C 0.6749(6) 0.1373(11) 0.7775(9) 0.0642(12) Uani 0.520(5) 1 d PD D 1
H17A H 0.6436 0.1103 0.7367 0.077 Uiso 0.520(5) 1 calc PR D 1
H17B H 0.7045 0.1764 0.7407 0.077 Uiso 0.520(5) 1 calc PR D 1
C18A C 0.7034(6) 0.0434(13) 0.8185(8) 0.0642(12) Uani 0.520(5) 1 d PD D 1
H18A H 0.7198 -0.004 0.7718 0.096 Uiso 0.520(5) 1 calc PR D 1
H18B H 0.6743 0.0021 0.8535 0.096 Uiso 0.520(5) 1 calc PR D 1
H18C H 0.7353 0.0685 0.8579 0.096 Uiso 0.520(5) 1 calc PR D 1
C13A C 0.6885(6) 0.2472(14) 0.9114(8) 0.0642(12) Uani 0.520(5) 1 d PD D 1
H13A H 0.6797 0.1807 0.947 0.077 Uiso 0.520(5) 1 calc PR D 1
H13B H 0.7238 0.2255 0.8765 0.077 Uiso 0.520(5) 1 calc PR D 1
C14A C 0.7174(5) 0.2889(13) 0.9703(8) 0.0642(12) Uani 0.520(5) 1 d PD D 1
H14A H 0.7466 0.2361 0.9923 0.096 Uiso 0.520(5) 1 calc PR D 1
H14B H 0.6912 0.3106 1.0194 0.096 Uiso 0.520(5) 1 calc PR D 1
H14C H 0.7377 0.3537 0.9469 0.096 Uiso 0.520(5) 1 calc PR D 1
C15A C 0.6128(5) 0.3195(13) 0.7973(9) 0.0642(12) Uani 0.520(5) 1 d PD D 1
H15A H 0.6421 0.3683 0.7684 0.077 Uiso 0.520(5) 1 calc PR D 1
H15B H 0.5864 0.2911 0.7498 0.077 Uiso 0.520(5) 1 calc PR D 1
C16A C 0.5806(5) 0.3789(12) 0.8536(8) 0.0642(12) Uani 0.520(5) 1 d PD D 1
H16A H 0.5613 0.4387 0.8208 0.096 Uiso 0.520(5) 1 calc PR D 1
H16B H 0.6062 0.4095 0.9001 0.096 Uiso 0.520(5) 1 calc PR D 1
H16C H 0.5503 0.3323 0.8812 0.096 Uiso 0.520(5) 1 calc PR D 1
C17B C 0.6979(6) 0.1163(15) 0.8168(9) 0.0642(12) Uani 0.480(5) 1 d PD D 2
H17C H 0.7161 0.0895 0.8728 0.077 Uiso 0.480(5) 1 calc PR D 2
H17D H 0.6775 0.054 0.7877 0.077 Uiso 0.480(5) 1 calc PR D 2
C18B C 0.7418(6) 0.1571(15) 0.7599(8) 0.0642(12) Uani 0.480(5) 1 d PD D 2
H18D H 0.7705 0.099 0.747 0.096 Uiso 0.480(5) 1 calc PR D 2
H18E H 0.762 0.2186 0.789 0.096 Uiso 0.480(5) 1 calc PR D 2
H18F H 0.7237 0.1822 0.704 0.096 Uiso 0.480(5) 1 calc PR D 2
C13B C 0.6790(6) 0.3064(16) 0.8954(9) 0.0642(12) Uani 0.480(5) 1 d PD D 2
H13C H 0.6552 0.3742 0.8905 0.077 Uiso 0.480(5) 1 calc PR D 2
H13D H 0.6777 0.2834 0.9589 0.077 Uiso 0.480(5) 1 calc PR D 2
C14B C 0.7367(5) 0.3333(14) 0.8757(9) 0.0642(12) Uani 0.480(5) 1 d PD D 2
H14D H 0.7503 0.3907 0.9167 0.096 Uiso 0.480(5) 1 calc PR D 2
H14E H 0.7392 0.36 0.8141 0.096 Uiso 0.480(5) 1 calc PR D 2
H14F H 0.7618 0.2683 0.8825 0.096 Uiso 0.480(5) 1 calc PR D 2
C15B C 0.6168(6) 0.2601(15) 0.7658(9) 0.0642(12) Uani 0.480(5) 1 d PD D 2
H15C H 0.6456 0.3058 0.7326 0.077 Uiso 0.480(5) 1 calc PR D 2
H15D H 0.6079 0.1965 0.727 0.077 Uiso 0.480(5) 1 calc PR D 2
C16B C 0.5647(5) 0.3217(14) 0.7704(9) 0.0642(12) Uani 0.480(5) 1 d PD D 2
H16D H 0.552 0.3415 0.7098 0.096 Uiso 0.480(5) 1 calc PR D 2
H16E H 0.5718 0.3885 0.8051 0.096 Uiso 0.480(5) 1 calc PR D 2
H16F H 0.5337 0.2782 0.7994 0.096 Uiso 0.480(5) 1 calc PR D 2
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Cd1B 123.0(4) . . ?
C1 O1 Cd1A 116.6(3) . . ?
Cd1B O1 Cd1A 7.0(3) . . ?
C1 O1 Cd1B 112.7(4) . 4_655 ?
Cd1B O1 Cd1B 10.6(4) . 4_655 ?
Cd1A O1 Cd1B 4.0(3) . 4_655 ?
O1 C1 O2 126.3(4) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 115.2(4) . . ?
N1B C2 C3 127.6(6) . . ?
N1B C2 N1A 15.6(9) . . ?
C3 C2 N1A 114.9(6) . . ?
N1B C2 C1 109.3(6) . . ?
C3 C2 C1 123.0(4) . . ?
N1A C2 C1 121.8(6) . . ?
C4B C3 C2 114.4(8) . . ?
C4B C3 C4A 15.0(14) . . ?
C2 C3 C4A 121.4(9) . . ?
C4B C3 H3 124.4 . . ?
C2 C3 H3 119.3 . . ?
C4A C3 H3 119.3 . . ?
O1 Cd1A O1 100.2(4) . 4_655 yes
O1 Cd1A N1A 73.1(5) . 4_655 yes
O1 Cd1A N1A 73.1(4) 4_655 4_655 yes
O1 Cd1A N1A 73.1(4) . . yes
O1 Cd1A N1A 73.1(5) 4_655 . yes
N1A Cd1A N1A 126.2(10) 4_655 . yes
O1 Cd1A O3A 154.3(3) . 4_655 yes
O1 Cd1A O3A 88.2(3) 4_655 4_655 yes
N1A Cd1A O3A 86.5(5) 4_655 4_655 yes
N1A Cd1A O3A 132.5(4) . 4_655 yes
O1 Cd1A O3A 88.2(3) . . yes
O1 Cd1A O3A 154.3(3) 4_655 . yes
N1A Cd1A O3A 132.5(4) 4_655 . yes
N1A Cd1A O3A 86.5(5) . . yes
O3A Cd1A O3A 94.5(6) 4_655 . yes
O1 Cd1A N2A 130.0(3) . . yes
O1 Cd1A N2A 89.6(3) 4_655 . yes
N1A Cd1A N2A 154.2(5) 4_655 . yes
N1A Cd1A N2A 63.1(4) . . yes
O3A Cd1A N2A 73.7(4) 4_655 . yes
O3A Cd1A N2A 66.9(4) . . yes
C6A N1A C2 124.9(10) . . ?
C6A N1A Cd1A 125.5(10) . . ?
C2 N1A Cd1A 109.3(9) . . ?
C5A C4A C3 118.8(19) . . ?
C5A C4A H4A 120.6 . . ?
C3 C4A H4A 120.6 . . ?
C6A C5A C4A 119.4(16) . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
N1A C6A C5A 119.8(12) . . ?
N1A C6A C7A 113.5(11) . . ?
C5A C6A C7A 126.5(13) . . ?
N2A C7A C6A 112.2(10) . . ?
N2A C7A H7A 109.2 . . ?
C6A C7A H7A 109.2 . . ?
N2A C7A H7B 109.2 . . ?
C6A C7A H7B 109.2 . . ?
H7A C7A H7B 107.9 . . ?
C7A N2A C8A 108.9(9) . . ?
C7A N2A C11A 139.8(12) . . ?
C8A N2A C11A 96.0(9) . . ?
C7A N2A Cd1A 106.1(7) . . ?
C8A N2A Cd1A 105.4(7) . . ?
C11A N2A Cd1A 96.5(8) . . ?
C9A C8A N2A 108.4(10) . . ?
C9A C8A H8A 110 . . ?
N2A C8A H8A 110 . . ?
C9A C8A H8B 110 . . ?
N2A C8A H8B 110 . . ?
H8A C8A H8B 108.4 . . ?
O3A C9A C8A 107.9(10) . . ?
O3A C9A H9A 110.1 . . ?
C8A C9A H9A 110.1 . . ?
O3A C9A H9B 110.1 . . ?
C8A C9A H9B 110.1 . . ?
H9A C9A H9B 108.4 . . ?
C10A O3A C9A 115.8(10) . . ?
C10A O3A Cd1A 106.5(8) . . ?
C9A O3A Cd1A 119.8(7) . . ?
O3A C10A C11A 112.5(10) . 4_655 ?
O3A C10A H10A 109.1 . . ?
C11A C10A H10A 109.1 4_655 . ?
O3A C10A H10B 109.1 . . ?
C11A C10A H10B 109.1 4_655 . ?
H10A C10A H10B 107.8 . . ?
C10A C11A N2A 102.1(10) 4_655 . ?
C10A C11A H11A 111.3 4_655 . ?
N2A C11A H11A 111.3 . . ?
C10A C11A H11B 111.3 4_655 . ?
N2A C11A H11B 111.3 . . ?
H11A C11A H11B 109.2 . . ?
Cd1B Cd1B N1B 106.4(11) 4_655 4_655 ?
Cd1B Cd1B N2B 125.3(8) 4_655 4_655 ?
N1B Cd1B N2B 75.8(5) 4_655 4_655 ?
Cd1B Cd1B O1 121.8(9) 4_655 . ?
N1B Cd1B O1 83.9(5) 4_655 . ?
N2B Cd1B O1 112.9(6) 4_655 . ?
Cd1B Cd1B N1B 60.5(12) 4_655 . ?
N1B Cd1B N1B 123.3(7) 4_655 . ?
N2B Cd1B N1B 159.4(5) 4_655 . ?
O1 Cd1B N1B 66.3(3) . . ?
Cd1B Cd1B O3B 112.9(12) 4_655 . ?
N1B Cd1B O3B 139.4(6) 4_655 . ?
N2B Cd1B O3B 73.2(4) 4_655 . ?
O1 Cd1B O3B 84.5(3) . . ?
N1B Cd1B O3B 86.4(4) . . ?
Cd1B Cd1B N2B 44.4(8) 4_655 . ?
N1B Cd1B N2B 144.8(5) 4_655 . ?
N2B Cd1B N2B 104.0(7) 4_655 . ?
O1 Cd1B N2B 125.8(4) . . ?
N1B Cd1B N2B 65.4(4) . . ?
O3B Cd1B N2B 69.4(4) . . ?
Cd1B Cd1B O1 47.6(6) 4_655 4_655 ?
N1B Cd1B O1 63.6(4) 4_655 4_655 ?
N2B Cd1B O1 127.0(3) 4_655 4_655 ?
O1 Cd1B O1 95.9(3) . 4_655 ?
N1B Cd1B O1 72.6(4) . 4_655 ?
O3B Cd1B O1 156.5(5) . 4_655 ?
N2B Cd1B O1 92.0(4) . 4_655 ?
C2 N1B C6B 115.5(8) . . ?
C2 N1B Cd1B 130.0(8) . 4_655 ?
C6B N1B Cd1B 109.9(8) . 4_655 ?
C2 N1B Cd1B 120.3(7) . . ?
C6B N1B Cd1B 122.2(8) . . ?
Cd1B N1B Cd1B 13.2(4) 4_655 . ?
C3 C4B C5B 120.7(17) . . ?
C3 C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C6B C5B C4B 119.2(12) . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
N1B C6B C5B 122.6(9) . . ?
N1B C6B C7B 114.8(9) . . ?
C5B C6B C7B 122.6(10) . . ?
N2B C7B C6B 112.7(8) . . ?
N2B C7B H7C 109.1 . . ?
C6B C7B H7C 109.1 . . ?
N2B C7B H7D 109.1 . . ?
C6B C7B H7D 109.1 . . ?
H7C C7B H7D 107.8 . . ?
C8B N2B C7B 109.8(9) . . ?
C8B N2B C11B 121.7(8) . . ?
C7B N2B C11B 89.9(11) . . ?
C8B N2B Cd1B 116.4(7) . 4_655 ?
C7B N2B Cd1B 98.4(6) . 4_655 ?
C11B N2B Cd1B 113.9(6) . 4_655 ?
C8B N2B Cd1B 107.2(7) . . ?
C7B N2B Cd1B 106.6(6) . . ?
C11B N2B Cd1B 119.0(6) . . ?
Cd1B N2B Cd1B 10.3(3) 4_655 . ?
N2B C8B C9B 113.0(9) . . ?
N2B C8B H8C 109 . . ?
C9B C8B H8C 109 . . ?
N2B C8B H8D 109 . . ?
C9B C8B H8D 109 . . ?
H8C C8B H8D 107.8 . . ?
O3B C9B C8B 108.4(8) . . ?
O3B C9B H9C 110 . . ?
C8B C9B H9C 110 . . ?
O3B C9B H9D 110 . . ?
C8B C9B H9D 110 . . ?
H9C C9B H9D 108.4 . . ?
C10B O3B C9B 115.3(9) . . ?
C10B O3B Cd1B 109.2(6) . . ?
C9B O3B Cd1B 115.9(7) . . ?
O3B C10B C11B 109.6(9) . 4_655 ?
O3B C10B H10C 109.8 . . ?
C11B C10B H10C 109.7 4_655 . ?
O3B C10B H10D 109.7 . . ?
C11B C10B H10D 109.8 4_655 . ?
H10C C10B H10D 108.2 . . ?
C10B C11B N2B 112.9(8) 4_655 . ?
C10B C11B H11C 109 4_655 . ?
N2B C11B H11C 109 . . ?
C10B C11B H11D 109 4_655 . ?
N2B C11B H11D 109 . . ?
H11C C11B H11D 107.8 . . ?
O6A Cl1 O4B 121.3(8) . . ?
O6A Cl1 O5B 75.5(8) . . ?
O4B Cl1 O5B 120.6(8) . . ?
O6A Cl1 O6C 48.3(8) . . ?
O4B Cl1 O6C 77.9(9) . . ?
O5B Cl1 O6C 116.0(9) . . ?
O6A Cl1 O7 115.3(6) . . ?
O4B Cl1 O7 109.9(6) . . ?
O5B Cl1 O7 110.5(6) . . ?
O6C Cl1 O7 118.8(7) . . ?
O6A Cl1 O5A 115.0(7) . . ?
O4B Cl1 O5A 85.3(7) . . ?
O5B Cl1 O5A 42.9(6) . . ?
O6C Cl1 O5A 135.7(8) . . ?
O7 Cl1 O5A 105.5(5) . . ?
O6A Cl1 O4A 112.4(7) . . ?
O4B Cl1 O4A 18.5(6) . . ?
O5B Cl1 O4A 137.1(7) . . ?
O6C Cl1 O4A 65.0(9) . . ?
O7 Cl1 O4A 103.6(6) . . ?
O5A Cl1 O4A 103.8(6) . . ?
O6A Cl1 O5C 59.4(9) . . ?
O4B Cl1 O5C 133.9(9) . . ?
O5B Cl1 O5C 17.9(8) . . ?
O6C Cl1 O5C 104.2(9) . . ?
O7 Cl1 O5C 108.8(7) . . ?
O5A Cl1 O5C 60.8(7) . . ?
O4A Cl1 O5C 146.8(9) . . ?
O6A Cl1 O4C 127.1(8) . . ?
O4B Cl1 O4C 35.7(7) . . ?
O5B Cl1 O4C 86.6(8) . . ?
O6C Cl1 O4C 103.0(9) . . ?
O7 Cl1 O4C 117.6(6) . . ?
O5A Cl1 O4C 49.8(7) . . ?
O4A Cl1 O4C 54.2(7) . . ?
O5C Cl1 O4C 102.7(8) . . ?
O6A Cl1 O6B 29.9(6) . . ?
O4B Cl1 O6B 105.4(7) . . ?
O5B Cl1 O6B 105.3(7) . . ?
O6C Cl1 O6B 28.0(6) . . ?
O7 Cl1 O6B 103.6(5) . . ?
O5A Cl1 O6B 143.3(7) . . ?
O4A Cl1 O6B 90.6(7) . . ?
O5C Cl1 O6B 88.9(8) . . ?
O4C Cl1 O6B 129.9(7) . . ?
C15B N3 C13A 143.1(11) . . ?
C15B N3 C17A 86.7(9) . . ?
C13A N3 C17A 111.2(9) . . ?
C15B N3 C13B 113.1(10) . . ?
C13A N3 C13B 30.6(8) . . ?
C17A N3 C13B 127.7(8) . . ?
C15B N3 C15A 32.6(7) . . ?
C13A N3 C15A 114.5(9) . . ?
C17A N3 C15A 117.0(8) . . ?
C13B N3 C15A 84.1(9) . . ?
C15B N3 C17B 115.1(9) . . ?
C13A N3 C17B 84.8(9) . . ?
C17A N3 C17B 28.7(6) . . ?
C13B N3 C17B 108.3(8) . . ?
C15A N3 C17B 142.8(7) . . ?
C15B N3 H3N 102.1 . . ?
C13A N3 H3N 104.1 . . ?
C17A N3 H3N 104.1 . . ?
C13B N3 H3N 116.8 . . ?
C15A N3 H3N 104.1 . . ?
C17B N3 H3N 101 . . ?
C18A C17A N3 115.8(11) . . ?
C18A C17A H17A 108.3 . . ?
N3 C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
N3 C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C13A N3 168.6(18) . . ?
C14A C13A H13A 93.5 . . ?
N3 C13A H13A 93.5 . . ?
C14A C13A H13B 93.5 . . ?
N3 C13A H13B 93.5 . . ?
H13A C13A H13B 103.1 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A N3 115.8(11) . . ?
C16A C15A H15A 108.3 . . ?
N3 C15A H15A 108.3 . . ?
C16A C15A H15B 108.3 . . ?
N3 C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18B C17B N3 109.9(14) . . ?
C18B C17B H17C 109.7 . . ?
N3 C17B H17C 109.7 . . ?
C18B C17B H17D 109.7 . . ?
N3 C17B H17D 109.7 . . ?
H17C C17B H17D 108.2 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C13B N3 119.5(13) . . ?
C14B C13B H13C 107.4 . . ?
N3 C13B H13C 107.4 . . ?
C14B C13B H13D 107.4 . . ?
N3 C13B H13D 107.4 . . ?
H13C C13B H13D 107 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B N3 124.8(12) . . ?
C16B C15B H15C 106.1 . . ?
N3 C15B H15C 106.1 . . ?
C16B C15B H15D 106.1 . . ?
N3 C15B H15D 106.1 . . ?
H15C C15B H15D 106.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 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
O1 C1 1.248(5) . ?
O1 Cd1B 2.276(8) . ?
O1 Cd1A 2.375(8) . yes
O1 Cd1B 2.621(8) 4_655 ?
O2 C1 1.259(5) . ?
C1 C2 1.513(6) . ?
C2 N1B 1.317(12) . ?
C2 C3 1.391(6) . ?
C2 N1A 1.392(16) . ?
C3 C4B 1.37(3) . ?
C3 C4A 1.43(3) . ?
C3 H3 0.95 . ?
Cd1A O1 2.375(8) 4_655 ?
Cd1A N1A 2.397(12) 4_655 ?
Cd1A N1A 2.397(13) . yes
Cd1A O3A 2.412(10) 4_655 ?
Cd1A O3A 2.412(10) . yes
Cd1A N2A 2.725(12) . yes
N1A C6A 1.348(13) . ?
C4A C5A 1.382(16) . ?
C4A H4A 0.95 . ?
C5A C6A 1.376(14) . ?
C5A H5A 0.95 . ?
C6A C7A 1.543(13) . ?
C7A N2A 1.430(13) . ?
C7A H7A 0.99 . ?
C7A H7B 0.99 . ?
N2A C8A 1.514(14) . ?
N2A C11A 1.609(13) . ?
C8A C9A 1.510(15) . ?
C8A H8A 0.99 . ?
C8A H8B 0.99 . ?
C9A O3A 1.432(13) . ?
C9A H9A 0.99 . ?
C9A H9B 0.99 . ?
O3A C10A 1.422(14) . ?
C10A C11A 1.541(18) 4_655 ?
C10A H10A 0.99 . ?
C10A H10B 0.99 . ?
C11A C10A 1.541(18) 4_655 ?
C11A H11A 0.99 . ?
C11A H11B 0.99 . ?
Cd1B Cd1B 0.569(18) 4_655 ?
Cd1B N1B 2.170(14) 4_655 ?
Cd1B N2B 2.238(13) 4_655 ?
Cd1B N1B 2.393(11) . ?
Cd1B O3B 2.425(9) . ?
Cd1B N2B 2.608(11) . ?
Cd1B O1 2.621(8) 4_655 ?
N1B C6B 1.346(10) . ?
N1B Cd1B 2.170(14) 4_655 ?
C4B C5B 1.381(13) . ?
C4B H4B 0.95 . ?
C5B C6B 1.369(13) . ?
C5B H5B 0.95 . ?
C6B C7B 1.518(12) . ?
C7B N2B 1.476(14) . ?
C7B H7C 0.99 . ?
C7B H7D 0.99 . ?
N2B C8B 1.467(12) . ?
N2B C11B 1.626(12) . ?
N2B Cd1B 2.238(13) 4_655 ?
C8B C9B 1.511(15) . ?
C8B H8C 0.99 . ?
C8B H8D 0.99 . ?
C9B O3B 1.434(11) . ?
C9B H9C 0.99 . ?
C9B H9D 0.99 . ?
O3B C10B 1.422(13) . ?
C10B C11B 1.516(14) 4_655 ?
C10B H10C 0.99 . ?
C10B H10D 0.99 . ?
C11B C10B 1.516(14) 4_655 ?
C11B H11C 0.99 . ?
C11B H11D 0.99 . ?
Cl1 O6A 1.259(11) . ?
Cl1 O4B 1.367(13) . ?
Cl1 O5B 1.375(13) . ?
Cl1 O6C 1.404(14) . ?
Cl1 O7 1.415(4) . ?
Cl1 O5A 1.476(10) . ?
Cl1 O4A 1.499(12) . ?
Cl1 O5C 1.508(16) . ?
Cl1 O4C 1.510(13) . ?
Cl1 O6B 1.560(11) . ?
N3 C15B 1.417(14) . ?
N3 C13A 1.450(12) . ?
N3 C17A 1.494(15) . ?
N3 C13B 1.531(16) . ?
N3 C15A 1.606(15) . ?
N3 C17B 1.717(19) . ?
N3 H3N 0.93 . ?
C17A C18A 1.451(14) . ?
C17A H17A 0.99 . ?
C17A H17B 0.99 . ?
C18A H18A 0.98 . ?
C18A H18B 0.98 . ?
C18A H18C 0.98 . ?
C13A C14A 1.208(13) . ?
C13A H13A 0.99 . ?
C13A H13B 0.99 . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C15A C16A 1.328(14) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C16A H16A 0.98 . ?
C16A H16B 0.98 . ?
C16A H16C 0.98 . ?
C17B C18B 1.398(14) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C13B C14B 1.378(13) . ?
C13B H13C 0.99 . ?
C13B H13D 0.99 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C15B C16B 1.399(15) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16B H16D 0.98 . ?
C16B H16E 0.98 . ?
C16B H16F 0.98 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O2 0.93 1.74 2.647(5) 165.8 5_656
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
Cd1B O1 C1 O2 174.5(4) . . . . ?
Cd1A O1 C1 O2 171.0(4) . . . . ?
Cd1B O1 C1 O2 171.3(4) 4_655 . . . ?
Cd1B O1 C1 C2 -3.8(6) . . . . ?
Cd1A O1 C1 C2 -7.2(5) . . . . ?
Cd1B O1 C1 C2 -6.9(5) 4_655 . . . ?
O1 C1 C2 N1B -9.4(8) . . . . ?
O2 C1 C2 N1B 172.2(7) . . . . ?
O1 C1 C2 C3 174.0(4) . . . . ?
O2 C1 C2 C3 -4.4(6) . . . . ?
O1 C1 C2 N1A 1.1(12) . . . . ?
O2 C1 C2 N1A -177.4(10) . . . . ?
N1B C2 C3 C4B -1.3(13) . . . . ?
N1A C2 C3 C4B -11.9(14) . . . . ?
C1 C2 C3 C4B 174.7(10) . . . . ?
N1B C2 C3 C4A 13.7(16) . . . . ?
N1A C2 C3 C4A 3.0(17) . . . . ?
C1 C2 C3 C4A -170.3(13) . . . . ?
C1 O1 Cd1A O1 -61.3(3) . . . 4_655 ?
Cd1B O1 Cd1A O1 143(2) . . . 4_655 ?
Cd1B O1 Cd1A O1 -66(4) 4_655 . . 4_655 ?
C1 O1 Cd1A N1A -130.0(5) . . . 4_655 ?
Cd1B O1 Cd1A N1A 75(2) . . . 4_655 ?
Cd1B O1 Cd1A N1A -135(4) 4_655 . . 4_655 ?
C1 O1 Cd1A N1A 7.5(6) . . . . ?
Cd1B O1 Cd1A N1A -148(2) . . . . ?
Cd1B O1 Cd1A N1A 3(4) 4_655 . . . ?
C1 O1 Cd1A O3A -168.9(10) . . . 4_655 ?
Cd1B O1 Cd1A O3A 35.7(19) . . . 4_655 ?
Cd1B O1 Cd1A O3A -173(5) 4_655 . . 4_655 ?
C1 O1 Cd1A O3A 94.3(4) . . . . ?
Cd1B O1 Cd1A O3A -61(2) . . . . ?
Cd1B O1 Cd1A O3A 90(4) 4_655 . . . ?
C1 O1 Cd1A N2A 36.9(6) . . . . ?
Cd1B O1 Cd1A N2A -118(3) . . . . ?
Cd1B O1 Cd1A N2A 32(4) 4_655 . . . ?
N1B C2 N1A C6A -142(6) . . . . ?
C3 C2 N1A C6A 5(2) . . . . ?
C1 C2 N1A C6A 178.7(14) . . . . ?
N1B C2 N1A Cd1A 45(4) . . . . ?
C3 C2 N1A Cd1A -168.1(5) . . . . ?
C1 C2 N1A Cd1A 5.4(14) . . . . ?
O1 Cd1A N1A C6A -179.4(17) . . . . ?
O1 Cd1A N1A C6A -72.8(16) 4_655 . . . ?
N1A Cd1A N1A C6A -126.1(17) 4_655 . . . ?
O3A Cd1A N1A C6A -2(2) 4_655 . . . ?
O3A Cd1A N1A C6A 91.4(16) . . . . ?
N2A Cd1A N1A C6A 25.6(14) . . . . ?
O1 Cd1A N1A C2 -6.1(9) . . . . ?
O1 Cd1A N1A C2 100.5(11) 4_655 . . . ?
N1A Cd1A N1A C2 47.2(9) 4_655 . . . ?
O3A Cd1A N1A C2 171.8(8) 4_655 . . . ?
O3A Cd1A N1A C2 -95.3(11) . . . . ?
N2A Cd1A N1A C2 -161.1(13) . . . . ?
C4B C3 C4A C5A 56(5) . . . . ?
C2 C3 C4A C5A -9(3) . . . . ?
C3 C4A C5A C6A 7(3) . . . . ?
C2 N1A C6A C5A -7(3) . . . . ?
Cd1A N1A C6A C5A 165.2(13) . . . . ?
C2 N1A C6A C7A 177.1(15) . . . . ?
Cd1A N1A C6A C7A -11(2) . . . . ?
C4A C5A C6A N1A 0(3) . . . . ?
C4A C5A C6A C7A 175.5(18) . . . . ?
N1A C6A C7A N2A -28.1(19) . . . . ?
C5A C6A C7A N2A 156.5(15) . . . . ?
C6A C7A N2A C8A -67.7(14) . . . . ?
C6A C7A N2A C11A 167.0(14) . . . . ?
C6A C7A N2A Cd1A 45.3(12) . . . . ?
O1 Cd1A N2A C7A -67.7(8) . . . . ?
O1 Cd1A N2A C7A 35.4(7) 4_655 . . . ?
N1A Cd1A N2A C7A 82.4(16) 4_655 . . . ?
N1A Cd1A N2A C7A -35.9(8) . . . . ?
O3A Cd1A N2A C7A 123.7(8) 4_655 . . . ?
O3A Cd1A N2A C7A -134.0(8) . . . . ?
O1 Cd1A N2A C8A 47.7(9) . . . . ?
O1 Cd1A N2A C8A 150.8(7) 4_655 . . . ?
N1A Cd1A N2A C8A -162.1(14) 4_655 . . . ?
N1A Cd1A N2A C8A 79.6(9) . . . . ?
O3A Cd1A N2A C8A -120.9(8) 4_655 . . . ?
O3A Cd1A N2A C8A -18.6(8) . . . . ?
O1 Cd1A N2A C11A 145.8(8) . . . . ?
O1 Cd1A N2A C11A -111.1(8) 4_655 . . . ?
N1A Cd1A N2A C11A -64.0(16) 4_655 . . . ?
N1A Cd1A N2A C11A 177.7(10) . . . . ?
O3A Cd1A N2A C11A -22.8(7) 4_655 . . . ?
O3A Cd1A N2A C11A 79.5(9) . . . . ?
C7A N2A C8A C9A 161.7(10) . . . . ?
C11A N2A C8A C9A -50.3(13) . . . . ?
Cd1A N2A C8A C9A 48.2(11) . . . . ?
N2A C8A C9A O3A -63.6(13) . . . . ?
C8A C9A O3A C10A 176.7(10) . . . . ?
C8A C9A O3A Cd1A 46.9(13) . . . . ?
O1 Cd1A O3A C10A 75.9(7) . . . . ?
O1 Cd1A O3A C10A -173.9(10) 4_655 . . . ?
N1A Cd1A O3A C10A 10.8(12) 4_655 . . . ?
N1A Cd1A O3A C10A 149.1(8) . . . . ?
O3A Cd1A O3A C10A -78.5(7) 4_655 . . . ?
N2A Cd1A O3A C10A -148.7(8) . . . . ?
O1 Cd1A O3A C9A -150.4(9) . . . . ?
O1 Cd1A O3A C9A -40.1(16) 4_655 . . . ?
N1A Cd1A O3A C9A 144.6(11) 4_655 . . . ?
N1A Cd1A O3A C9A -77.1(10) . . . . ?
O3A Cd1A O3A C9A 55.2(9) 4_655 . . . ?
N2A Cd1A O3A C9A -14.9(9) . . . . ?
C9A O3A C10A C11A -79.5(13) . . . 4_655 ?
Cd1A O3A C10A C11A 56.4(11) . . . 4_655 ?
C7A N2A C11A C10A -70.9(18) . . . 4_655 ?
C8A N2A C11A C10A 160.0(10) . . . 4_655 ?
Cd1A N2A C11A C10A 53.7(10) . . . 4_655 ?
C1 O1 Cd1B Cd1B -15.8(15) . . . 4_655 ?
Cd1A O1 Cd1B Cd1B 10.5(17) . . . 4_655 ?
C1 O1 Cd1B N1B -121.3(5) . . . 4_655 ?
Cd1A O1 Cd1B N1B -95(2) . . . 4_655 ?
Cd1B O1 Cd1B N1B -105.5(13) 4_655 . . 4_655 ?
C1 O1 Cd1B N2B 166.9(5) . . . 4_655 ?
Cd1A O1 Cd1B N2B -167(3) . . . 4_655 ?
Cd1B O1 Cd1B N2B -177.3(17) 4_655 . . 4_655 ?
C1 O1 Cd1B N1B 9.3(5) . . . . ?
Cd1A O1 Cd1B N1B 36(2) . . . . ?
Cd1B O1 Cd1B N1B 25.1(14) 4_655 . . . ?
C1 O1 Cd1B O3B 97.7(5) . . . . ?
Cd1A O1 Cd1B O3B 124(2) . . . . ?
Cd1B O1 Cd1B O3B 113.5(16) 4_655 . . . ?
C1 O1 Cd1B N2B 38.1(6) . . . . ?
Cd1A O1 Cd1B N2B 64(2) . . . . ?
Cd1B O1 Cd1B N2B 53.9(15) 4_655 . . . ?
C1 O1 Cd1B O1 -58.7(4) . . . 4_655 ?
Cd1A O1 Cd1B O1 -32(2) . . . 4_655 ?
Cd1B O1 Cd1B O1 -42.9(12) 4_655 . . 4_655 ?
C3 C2 N1B C6B -1.5(16) . . . . ?
N1A C2 N1B C6B 37(4) . . . . ?
C1 C2 N1B C6B -177.9(10) . . . . ?
C3 C2 N1B Cd1B -154.9(7) . . . 4_655 ?
N1A C2 N1B Cd1B -116(5) . . . 4_655 ?
C1 C2 N1B Cd1B 28.7(13) . . . 4_655 ?
C3 C2 N1B Cd1B -165.9(5) . . . . ?
N1A C2 N1B Cd1B -127(5) . . . . ?
C1 C2 N1B Cd1B 17.7(10) . . . . ?
Cd1B Cd1B N1B C2 140.3(13) 4_655 . . . ?
N1B Cd1B N1B C2 49.5(8) 4_655 . . . ?
N2B Cd1B N1B C2 -107(2) 4_655 . . . ?
O1 Cd1B N1B C2 -15.1(8) . . . . ?
O3B Cd1B N1B C2 -100.7(9) . . . . ?
N2B Cd1B N1B C2 -169.7(11) . . . . ?
O1 Cd1B N1B C2 89.7(10) 4_655 . . . ?
Cd1B Cd1B N1B C6B -22.9(12) 4_655 . . . ?
N1B Cd1B N1B C6B -113.7(13) 4_655 . . . ?
N2B Cd1B N1B C6B 90(2) 4_655 . . . ?
O1 Cd1B N1B C6B -178.4(12) . . . . ?
O3B Cd1B N1B C6B 96.0(11) . . . . ?
N2B Cd1B N1B C6B 27.0(10) . . . . ?
O1 Cd1B N1B C6B -73.5(11) 4_655 . . . ?
N1B Cd1B N1B Cd1B -90.8(9) 4_655 . . 4_655 ?
N2B Cd1B N1B Cd1B 112(2) 4_655 . . 4_655 ?
O1 Cd1B N1B Cd1B -155.5(9) . . . 4_655 ?
O3B Cd1B N1B Cd1B 118.9(9) . . . 4_655 ?
N2B Cd1B N1B Cd1B 49.9(8) . . . 4_655 ?
O1 Cd1B N1B Cd1B -50.6(7) 4_655 . . 4_655 ?
C2 C3 C4B C5B 3.2(19) . . . . ?
C4A C3 C4B C5B -118(7) . . . . ?
C3 C4B C5B C6B -2(2) . . . . ?
C2 N1B C6B C5B 2.5(19) . . . . ?
Cd1B N1B C6B C5B 161.1(11) 4_655 . . . ?
Cd1B N1B C6B C5B 166.5(10) . . . . ?
C2 N1B C6B C7B -177.1(10) . . . . ?
Cd1B N1B C6B C7B -18.5(14) 4_655 . . . ?
Cd1B N1B C6B C7B -13.1(16) . . . . ?
C4B C5B C6B N1B -1(2) . . . . ?
C4B C5B C6B C7B 178.9(13) . . . . ?
N1B C6B C7B N2B -23.6(15) . . . . ?
C5B C6B C7B N2B 156.8(11) . . . . ?
C6B C7B N2B C8B -72.9(11) . . . . ?
C6B C7B N2B C11B 163.3(9) . . . . ?
C6B C7B N2B Cd1B 49.2(9) . . . 4_655 ?
C6B C7B N2B Cd1B 43.0(10) . . . . ?
Cd1B Cd1B N2B C8B 154.6(17) 4_655 . . . ?
N1B Cd1B N2B C8B -163.8(9) 4_655 . . . ?
N2B Cd1B N2B C8B -78.7(7) 4_655 . . . ?
O1 Cd1B N2B C8B 53.6(9) . . . . ?
N1B Cd1B N2B C8B 82.6(8) . . . . ?
O3B Cd1B N2B C8B -13.0(7) . . . . ?
O1 Cd1B N2B C8B 152.4(7) 4_655 . . . ?
Cd1B Cd1B N2B C7B 37.1(15) 4_655 . . . ?
N1B Cd1B N2B C7B 78.6(10) 4_655 . . . ?
N2B Cd1B N2B C7B 163.8(7) 4_655 . . . ?
O1 Cd1B N2B C7B -64.0(7) . . . . ?
N1B Cd1B N2B C7B -35.0(6) . . . . ?
O3B Cd1B N2B C7B -130.6(6) . . . . ?
O1 Cd1B N2B C7B 34.8(6) 4_655 . . . ?
Cd1B Cd1B N2B C11B -62.3(17) 4_655 . . . ?
N1B Cd1B N2B C11B -20.7(16) 4_655 . . . ?
N2B Cd1B N2B C11B 64.4(11) 4_655 . . . ?
O1 Cd1B N2B C11B -163.3(11) . . . . ?
N1B Cd1B N2B C11B -134.3(12) . . . . ?
O3B Cd1B N2B C11B 130.1(13) . . . . ?
O1 Cd1B N2B C11B -64.5(11) 4_655 . . . ?
N1B Cd1B N2B Cd1B 41.5(15) 4_655 . . 4_655 ?
N2B Cd1B N2B Cd1B 126.7(16) 4_655 . . 4_655 ?
O1 Cd1B N2B Cd1B -101.0(15) . . . 4_655 ?
N1B Cd1B N2B Cd1B -72.1(15) . . . 4_655 ?
O3B Cd1B N2B Cd1B -167.7(16) . . . 4_655 ?
O1 Cd1B N2B Cd1B -2.3(14) 4_655 . . 4_655 ?
C7B N2B C8B C9B 157.2(8) . . . . ?
C11B N2B C8B C9B -100.2(14) . . . . ?
Cd1B N2B C8B C9B 46.6(11) 4_655 . . . ?
Cd1B N2B C8B C9B 41.7(9) . . . . ?
N2B C8B C9B O3B -59.2(10) . . . . ?
C8B C9B O3B C10B 174.4(8) . . . . ?
C8B C9B O3B Cd1B 45.1(10) . . . . ?
Cd1B Cd1B O3B C10B -159.1(11) 4_655 . . . ?
N1B Cd1B O3B C10B 4.7(11) 4_655 . . . ?
N2B Cd1B O3B C10B -37.2(8) 4_655 . . . ?
O1 Cd1B O3B C10B 78.7(6) . . . . ?
N1B Cd1B O3B C10B 145.2(7) . . . . ?
N2B Cd1B O3B C10B -149.8(7) . . . . ?
O1 Cd1B O3B C10B 170.9(10) 4_655 . . . ?
Cd1B Cd1B O3B C9B -26.9(13) 4_655 . . . ?
N1B Cd1B O3B C9B 136.9(9) 4_655 . . . ?
N2B Cd1B O3B C9B 95.0(9) 4_655 . . . ?
O1 Cd1B O3B C9B -149.1(8) . . . . ?
N1B Cd1B O3B C9B -82.6(8) . . . . ?
N2B Cd1B O3B C9B -17.6(7) . . . . ?
O1 Cd1B O3B C9B -56.8(14) 4_655 . . . ?
C9B O3B C10B C11B -81.8(11) . . . 4_655 ?
Cd1B O3B C10B C11B 50.7(9) . . . 4_655 ?
C8B N2B C11B C10B 152.4(11) . . . 4_655 ?
C7B N2B C11B C10B -94.3(12) . . . 4_655 ?
Cd1B N2B C11B C10B 4.8(16) 4_655 . . 4_655 ?
Cd1B N2B C11B C10B 14.7(16) . . . 4_655 ?
C15B N3 C17A C18A -164.4(12) . . . . ?
C13A N3 C17A C18A 48.9(13) . . . . ?
C13B N3 C17A C18A 78.8(14) . . . . ?
C15A N3 C17A C18A -177.0(10) . . . . ?
C17B N3 C17A C18A 24.5(12) . . . . ?
C15B N3 C13A C14A 36(7) . . . . ?
C17A N3 C13A C14A 150(7) . . . . ?
C13B N3 C13A C14A 21(6) . . . . ?
C15A N3 C13A C14A 15(7) . . . . ?
C17B N3 C13A C14A 162(7) . . . . ?
C15B N3 C15A C16A 145(2) . . . . ?
C13A N3 C15A C16A -58.5(13) . . . . ?
C17A N3 C15A C16A 168.8(11) . . . . ?
C13B N3 C15A C16A -61.7(12) . . . . ?
C17B N3 C15A C16A -174.3(11) . . . . ?
C15B N3 C17B C18B 61.5(14) . . . . ?
C13A N3 C17B C18B -86.0(12) . . . . ?
C17A N3 C17B C18B 71.3(16) . . . . ?
C13B N3 C17B C18B -66.1(13) . . . . ?
C15A N3 C17B C18B 38.7(18) . . . . ?
C15B N3 C13B C14B -91.2(16) . . . . ?
C13A N3 C13B C14B 79(2) . . . . ?
C17A N3 C13B C14B 13(2) . . . . ?
C15A N3 C13B C14B -106.4(15) . . . . ?
C17B N3 C13B C14B 37.6(17) . . . . ?
C13A N3 C15B C16B -80(2) . . . . ?
C17A N3 C15B C16B 158.7(17) . . . . ?
C13B N3 C15B C16B -71.5(17) . . . . ?
C15A N3 C15B C16B -42.5(15) . . . . ?
C17B N3 C15B C16B 163.3(14) . . . . ?
