#------------------------------------------------------------------------------
#$Date: 2017-01-01 09:37:39 +0200 (Sun, 01 Jan 2017) $
#$Revision: 189725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119198.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_7119198
loop_
_publ_author_name
'Piper, Jerico R.'
'Cletheroe, Lewis'
'Taylor, Christopher G. P.'
'Metherell, Alexander J.'
'Weinstein, Julia A.'
'Sazanovich, Igor V.'
'Ward, Michael D.'
_publ_section_title
;
 Photoinduced energy- and electron-transfer from a photoactive
 coordination cage to bound guests.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              408
_journal_page_last               411
_journal_paper_doi               10.1039/c6cc09298e
_journal_volume                  53
_journal_year                    2016
_chemical_formula_sum            'C399 H407 Cd8 N101 O87'
_chemical_formula_weight         8908.43
_chemical_properties_physical    ', Efflorescent'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.5500(10)
_cell_angle_beta                 101.7820(10)
_cell_angle_gamma                90.4160(10)
_cell_formula_units_Z            1
_cell_length_a                   23.1625(3)
_cell_length_b                   23.7759(4)
_cell_length_c                   24.2858(3)
_cell_measurement_reflns_used    79246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5800
_cell_measurement_theta_min      1.9910
_cell_volume                     12374.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
    Number of images: 140
               Slice: -103.0000 - 37.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -18.0000
                 Phi: -60.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 102
               Slice: -79.0000 - 23.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -120.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 61
               Slice: -25.0000 - 36.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 54.0000
                 Phi: 120.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 77
               Slice: -54.0000 - 23.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 30.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 49
               Slice: -29.0000 - 20.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 150.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 22
               Slice: -56.0000 - -34.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -150.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 164
               Slice: -87.0000 - 77.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 60.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 36
               Slice: -54.0000 - -18.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -180.0000
                 XTD: 39.8422
              2theta: -13.0897

;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            186901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dmf, ether'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2210
_refine_ls_number_reflns         43696
_refine_ls_number_restraints     2690
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3005
_refine_ls_wR_factor_ref         0.3325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29575
_reflns_number_total             43696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09298e2.cif
_cod_data_source_block           try2_sq
_cod_database_code               7119198
_shelx_shelxl_version_number     2014/7
_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   0.964
_shelx_estimated_absorpt_t_max   0.980
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
Cd1 Cd -0.10684(2) 0.60581(2) 0.63721(2) 0.04189(15) Uani 1 1 d . . . . .
Cd2 Cd 0.34952(2) 0.55588(2) 0.86769(2) 0.04465(16) Uani 1 1 d . . . . .
Cd3 Cd 0.19952(2) 0.14117(2) 0.92085(2) 0.04548(16) Uani 1 1 d . . . . .
Cd4 Cd 0.25226(2) 0.80695(2) 1.29387(2) 0.05085(17) Uani 1 1 d . . . . .
N11A N 0.22406(17) 0.1431(2) 1.01838(14) 0.0512(13) Uani 1 1 d G U . . .
C12A C 0.18077(14) 0.1210(2) 1.03981(17) 0.0486(14) Uani 1 1 d G U . . .
C13A C 0.19317(17) 0.1192(2) 1.09765(18) 0.0541(16) Uani 1 1 d G U . . .
H13A H 0.1636 0.1041 1.1123 0.065 Uiso 1 1 calc R U . . .
C14A C 0.2489(2) 0.1394(2) 1.13405(15) 0.0634(16) Uani 1 1 d G U . . .
C15A C 0.29216(16) 0.1615(2) 1.11262(18) 0.0645(18) Uani 1 1 d G U . . .
H15A H 0.3302 0.1754 1.1375 0.077 Uiso 1 1 calc R U . . .
C16A C 0.27976(15) 0.1634(2) 1.05478(19) 0.0626(18) Uani 1 1 d G U . . .
H16A H 0.3093 0.1785 1.0401 0.075 Uiso 1 1 calc R U . . .
C17A C 0.2620(4) 0.1369(4) 1.1977(4) 0.0770(19) Uani 0.48(3) 1 d D U P A 1
H17A H 0.2312 0.1568 1.2181 0.092 Uiso 0.48(3) 1 calc R U P A 1
H17B H 0.2598 0.0948 1.1960 0.092 Uiso 0.48(3) 1 calc R U P A 1
O18A O 0.3177(7) 0.1641(12) 1.2311(9) 0.092(5) Uani 0.48(3) 1 d D U P A 1
H18A H 0.3442 0.1465 1.2148 0.138 Uiso 0.48(3) 1 calc R U P A 1
C19A C 0.2620(4) 0.1369(4) 1.1977(4) 0.0770(19) Uani 0.52(3) 1 d D U P A 2
H19A H 0.2504 0.1738 1.2246 0.092 Uiso 0.52(3) 1 calc R U P A 2
H19B H 0.2381 0.1029 1.1989 0.092 Uiso 0.52(3) 1 calc R U P A 2
O19A O 0.3223(5) 0.1308(12) 1.2178(8) 0.086(4) Uani 0.52(3) 1 d D U P A 2
H20C H 0.3325 0.0998 1.1947 0.129 Uiso 0.52(3) 1 calc R U P A 2
N21A N 0.05945(16) 0.07871(19) 0.91329(14) 0.0493(12) Uani 1 1 d G U . . .
N22A N 0.11694(15) 0.10546(18) 0.94418(16) 0.0438(12) Uani 1 1 d G U . . .
C23A C 0.12676(16) 0.1017(2) 1.00251(15) 0.0487(14) Uani 1 1 d G U . . .
C24A C 0.0753(2) 0.0726(2) 1.00767(16) 0.0548(16) Uani 1 1 d G U . . .
H24A H 0.0698 0.0641 1.0420 0.066 Uiso 1 1 calc R U . . .
C25A C 0.03374(15) 0.0584(2) 0.95253(19) 0.0577(16) Uani 1 1 d G U . . .
H25A H -0.0046 0.0388 0.9435 0.069 Uiso 1 1 calc R U . . .
C26A C 0.0349(3) 0.0799(3) 0.8566(3) 0.0510(15) Uani 1 1 d . U . . .
H26A H 0.0010 0.0494 0.8388 0.061 Uiso 1 1 calc R U . . .
H26B H 0.0647 0.0684 0.8319 0.061 Uiso 1 1 calc R U . . .
N31A N -0.2979(2) 0.1934(3) 0.61271(19) 0.0728(17) Uani 1 1 d G U . . .
C32A C -0.2640(2) 0.2178(3) 0.5837(2) 0.076(2) Uani 1 1 d G U . . .
C33A C -0.2884(3) 0.2208(3) 0.5275(3) 0.113(3) Uani 1 1 d G U . . .
H33A H -0.2652 0.2375 0.5077 0.135 Uiso 1 1 calc R U . . .
C34A C -0.3468(3) 0.1995(4) 0.5004(2) 0.155(3) Uani 1 1 d G U . . .
C35A C -0.3807(2) 0.1751(4) 0.5295(3) 0.148(4) Uani 1 1 d G U . . .
H35A H -0.4206 0.1605 0.5110 0.178 Uiso 1 1 calc R U . . .
C36A C -0.3563(2) 0.1721(3) 0.5856(3) 0.107(3) Uani 1 1 d G U . . .
H36A H -0.3795 0.1554 0.6055 0.129 Uiso 1 1 calc R U . . .
C37A C -0.3719(7) 0.2070(8) 0.4362(7) 0.183(3) Uani 0.5 1 d D U P B 1
H37A H -0.3539 0.2439 0.4340 0.220 Uiso 0.5 1 calc R U P B 1
H37B H -0.3632 0.1726 0.4040 0.220 Uiso 0.5 1 calc R U P B 1
O38A O -0.4350(8) 0.2098(13) 0.4309(10) 0.211(7) Uani 0.5 1 d D U P B 1
H38A H -0.4482 0.1833 0.4421 0.317 Uiso 0.5 1 calc R U P B 1
C39A C -0.3719(7) 0.2070(8) 0.4362(7) 0.183(3) Uani 0.5 1 d D U P B 2
H39A H -0.3884 0.2462 0.4412 0.220 Uiso 0.5 1 calc R U P B 2
H39B H -0.3396 0.2046 0.4146 0.220 Uiso 0.5 1 calc R U P B 2
O39A O -0.4173(10) 0.1600(10) 0.4031(11) 0.215(7) Uani 0.5 1 d D U P B 2
H40C H -0.4480 0.1671 0.4168 0.323 Uiso 0.5 1 calc R U P B 2
N41A N -0.12624(15) 0.2626(2) 0.68954(15) 0.0500(12) Uani 1 1 d G U . . .
N42A N -0.18594(16) 0.23836(19) 0.67076(17) 0.0490(13) Uani 1 1 d G U . . .
C43A C -0.20745(17) 0.2387(2) 0.61177(17) 0.0604(16) Uani 1 1 d G U . . .
C44A C -0.1611(2) 0.2632(2) 0.59410(15) 0.0675(18) Uani 1 1 d G U . . .
H44A H -0.1632 0.2687 0.5567 0.081 Uiso 1 1 calc R U . . .
C45A C -0.11087(18) 0.2780(2) 0.6422(2) 0.0611(17) Uani 1 1 d G U . . .
H45A H -0.0736 0.2952 0.6426 0.073 Uiso 1 1 calc R U . . .
C46A C -0.0913(3) 0.2654(3) 0.7439(3) 0.0463(14) Uani 1 1 d . U . . .
H46A H -0.1162 0.2745 0.7739 0.056 Uiso 1 1 calc R U . . .
H46B H -0.0605 0.2987 0.7562 0.056 Uiso 1 1 calc R U . . .
C51A C 0.01332(16) 0.13970(14) 0.85316(12) 0.0477(14) Uani 1 1 d G U . . .
C52A C 0.01593(16) 0.18579(16) 0.90618(10) 0.0483(15) Uani 1 1 d G U . . .
H52A H 0.0335 0.1807 0.9430 0.058 Uiso 1 1 calc R U . . .
C53A C -0.00711(17) 0.23939(15) 0.90528(10) 0.0546(16) Uani 1 1 d G U . . .
H53A H -0.0053 0.2709 0.9415 0.066 Uiso 1 1 calc R U . . .
C54A C -0.03277(16) 0.24689(12) 0.85135(12) 0.0482(15) Uani 1 1 d G U . . .
H54A H -0.0485 0.2835 0.8507 0.058 Uiso 1 1 calc R U . . .
C55A C -0.03538(11) 0.20079(10) 0.79834(10) 0.0450(14) Uani 1 1 d G U . . .
C56A C -0.01234(11) 0.14720(10) 0.79924(10) 0.0460(14) Uani 1 1 d G U . . .
C61A C -0.01495(17) 0.10110(12) 0.74622(12) 0.0563(16) Uani 1 1 d G U . . .
H61A H 0.0008 0.0645 0.7468 0.068 Uiso 1 1 calc R U . . .
C62A C -0.04060(18) 0.10860(15) 0.69230(10) 0.0583(17) Uani 1 1 d G U . . .
H62A H -0.0424 0.0771 0.6561 0.070 Uiso 1 1 calc R U . . .
C63A C -0.06364(17) 0.16219(17) 0.69140(10) 0.0514(15) Uani 1 1 d G U . . .
H63A H -0.0812 0.1673 0.6545 0.062 Uiso 1 1 calc R U . . .
C64A C -0.06103(16) 0.20829(14) 0.74441(12) 0.0475(14) Uani 1 1 d G U . . .
N11B N 0.2202(2) 0.03890(18) 0.8844(3) 0.0726(17) Uani 1 1 d G U . . .
C12B C 0.2775(2) 0.0289(2) 0.8765(3) 0.092(2) Uani 1 1 d G U . . .
C13B C 0.2957(3) -0.0286(3) 0.8624(4) 0.119(3) Uani 1 1 d G U . . .
H13B H 0.3349 -0.0354 0.8570 0.142 Uiso 1 1 calc R U . . .
C14B C 0.2567(3) -0.0760(2) 0.8561(4) 0.132(3) Uani 1 1 d G U . . .
C15B C 0.1994(3) -0.0660(2) 0.8640(4) 0.109(3) Uani 1 1 d G U . . .
H15B H 0.1728 -0.0984 0.8597 0.131 Uiso 1 1 calc R U . . .
C16B C 0.1812(2) -0.0085(2) 0.8781(3) 0.095(2) Uani 1 1 d G U . . .
H16B H 0.1421 -0.0017 0.8835 0.114 Uiso 1 1 calc R U . . .
C17B C 0.2918(7) -0.1358(6) 0.8447(9) 0.171(4) Uani 1 1 d D U . . .
H17Y H 0.3045 -0.1465 0.8064 0.206 Uiso 1 1 calc R U . . .
H17Z H 0.3266 -0.1319 0.8774 0.206 Uiso 1 1 calc R U . . .
O18B O 0.2498(6) -0.1754(5) 0.8436(6) 0.201(5) Uani 1 1 d D U . . .
H18B H 0.2649 -0.2070 0.8449 0.301 Uiso 1 1 calc R U . . .
N21B N 0.3424(2) 0.17410(19) 0.9105(3) 0.0839(18) Uani 1 1 d G U . . .
N22B N 0.29530(18) 0.1334(2) 0.9063(3) 0.0719(17) Uani 1 1 d G U . . .
C23B C 0.3117(3) 0.07487(19) 0.8809(4) 0.092(2) Uani 1 1 d G U . . .
C24B C 0.3689(3) 0.0794(2) 0.8694(4) 0.108(3) Uani 1 1 d G U . . .
H24B H 0.3906 0.0471 0.8524 0.130 Uiso 1 1 calc R U . . .
C25B C 0.3879(2) 0.1407(3) 0.8876(4) 0.109(3) Uani 1 1 d G U . . .
H25B H 0.4246 0.1567 0.8850 0.131 Uiso 1 1 calc R U . . .
C26B C 0.3376(3) 0.2343(4) 0.9294(4) 0.0696(19) Uani 1 1 d . U . . .
H26C H 0.3778 0.2547 0.9457 0.083 Uiso 1 1 calc R U . . .
H26D H 0.3162 0.2443 0.9623 0.083 Uiso 1 1 calc R U . . .
N31B N 0.30967(16) 0.64282(17) 0.90910(19) 0.0538(14) Uani 1 1 d G U . . .
C32B C 0.25062(16) 0.63912(17) 0.9124(2) 0.0521(15) Uani 1 1 d G U . . .
C33B C 0.22295(15) 0.6907(2) 0.9343(2) 0.0666(19) Uani 1 1 d G U . . .
H33B H 0.1826 0.6881 0.9366 0.080 Uiso 1 1 calc R U . . .
C34B C 0.2543(2) 0.74591(18) 0.9530(2) 0.079(2) Uani 1 1 d G U . . .
C35B C 0.3134(2) 0.74962(16) 0.9497(3) 0.076(2) Uani 1 1 d G U . . .
H35B H 0.3348 0.7874 0.9625 0.091 Uiso 1 1 calc R U . . .
C36B C 0.34105(15) 0.6981(2) 0.9278(2) 0.0636(18) Uani 1 1 d G U . . .
H36B H 0.3814 0.7006 0.9255 0.076 Uiso 1 1 calc R U . . .
C37B C 0.2226(4) 0.8001(5) 0.9766(5) 0.092(2) Uani 0.577(13) 1 d D U P C 1
H37C H 0.1796 0.7918 0.9593 0.111 Uiso 0.577(13) 1 calc R U P C 1
H37D H 0.2287 0.8112 1.0204 0.111 Uiso 0.577(13) 1 calc R U P C 1
O38B O 0.2450(7) 0.8472(6) 0.9614(7) 0.137(5) Uani 0.577(13) 1 d D U P C 1
H38B H 0.2355 0.8395 0.9243 0.205 Uiso 0.577(13) 1 calc R U P C 1
C39B C 0.2226(4) 0.8001(5) 0.9766(5) 0.092(2) Uani 0.423(13) 1 d D U P C 2
H39C H 0.2523 0.8317 1.0048 0.111 Uiso 0.423(13) 1 calc R U P C 2
H39D H 0.2053 0.8141 0.9430 0.111 Uiso 0.423(13) 1 calc R U P C 2
O39B O 0.1750(7) 0.7938(8) 1.0071(8) 0.113(5) Uani 0.423(13) 1 d D U P C 2
H40E H 0.1486 0.7681 0.9835 0.170 Uiso 0.423(13) 1 calc R U P C 2
N41B N 0.20705(16) 0.48389(14) 0.84413(18) 0.0485(12) Uani 1 1 d G U . . .
N42B N 0.24870(12) 0.53409(18) 0.86367(18) 0.0469(12) Uani 1 1 d G U . . .
C43B C 0.22059(17) 0.58493(14) 0.8916(2) 0.0522(15) Uani 1 1 d G U . . .
C44B C 0.16157(15) 0.56616(19) 0.8894(2) 0.0566(17) Uani 1 1 d G U . . .
H44B H 0.1327 0.5910 0.9048 0.068 Uiso 1 1 calc R U . . .
C45B C 0.15320(13) 0.50371(19) 0.8600(2) 0.0538(16) Uani 1 1 d G U . . .
H45B H 0.1178 0.4794 0.8524 0.065 Uiso 1 1 calc R U . . .
C46B C 0.2220(3) 0.4259(3) 0.8211(3) 0.0495(15) Uani 1 1 d . U . . .
H46C H 0.2506 0.4253 0.7957 0.059 Uiso 1 1 calc R U . . .
H46D H 0.1861 0.4008 0.7955 0.059 Uiso 1 1 calc R U . . .
C51B C 0.30559(17) 0.25879(13) 0.88135(17) 0.0621(16) Uani 1 1 d G U . . .
C52B C 0.29457(19) 0.22350(13) 0.82185(19) 0.0694(19) Uani 1 1 d G U . . .
H52B H 0.3050 0.1835 0.8112 0.083 Uiso 1 1 calc R U . . .
C53B C 0.26829(19) 0.24676(16) 0.77788(15) 0.072(2) Uani 1 1 d G U . . .
H53B H 0.2608 0.2226 0.7372 0.086 Uiso 1 1 calc R U . . .
C54B C 0.25302(17) 0.30530(16) 0.79340(11) 0.0595(17) Uani 1 1 d G U . . .
H54B H 0.2351 0.3212 0.7634 0.071 Uiso 1 1 calc R U . . .
C55B C 0.26404(11) 0.34058(12) 0.85291(11) 0.0507(14) Uani 1 1 d G U . . .
C56B C 0.29032(11) 0.31733(12) 0.89688(12) 0.0527(15) Uani 1 1 d G U . . .
C61B C 0.30134(16) 0.35261(15) 0.95639(12) 0.0534(15) Uani 1 1 d G U . . .
H61B H 0.3193 0.3367 0.9864 0.064 Uiso 1 1 calc R U . . .
C62B C 0.28608(17) 0.41115(15) 0.97192(12) 0.0523(15) Uani 1 1 d G U . . .
H62B H 0.2936 0.4353 1.0126 0.063 Uiso 1 1 calc R U . . .
C63B C 0.25979(16) 0.43441(12) 0.92795(15) 0.0470(14) Uani 1 1 d G U . . .
H63B H 0.2494 0.4744 0.9386 0.056 Uiso 1 1 calc R U . . .
C64B C 0.24877(15) 0.39913(13) 0.86844(14) 0.0483(14) Uani 1 1 d G U . . .
N11C N 0.37407(18) 0.45906(17) 0.8354(2) 0.0589(14) Uani 1 1 d G U . . .
C12C C 0.40074(19) 0.4354(2) 0.87897(16) 0.0560(15) Uani 1 1 d G U . . .
C13C C 0.4177(2) 0.3775(2) 0.8627(2) 0.072(2) Uani 1 1 d G U . . .
H13C H 0.4359 0.3613 0.8925 0.087 Uiso 1 1 calc R U . . .
C14C C 0.4080(2) 0.34319(17) 0.8030(3) 0.084(2) Uani 1 1 d G U . . .
C15C C 0.3813(2) 0.3669(2) 0.75945(19) 0.085(2) Uani 1 1 d G U . . .
H15C H 0.3746 0.3434 0.7186 0.102 Uiso 1 1 calc R U . . .
C16C C 0.3644(2) 0.4248(2) 0.77569(18) 0.073(2) Uani 1 1 d G U . . .
H16C H 0.3461 0.4410 0.7459 0.088 Uiso 1 1 calc R U . . .
C17C C 0.4283(4) 0.2814(5) 0.7877(5) 0.103(2) Uani 0.709(12) 1 d D U P D 1
H17C H 0.4035 0.2561 0.8007 0.123 Uiso 0.709(12) 1 calc R U P D 1
H17D H 0.4237 0.2641 0.7441 0.123 Uiso 0.709(12) 1 calc R U P D 1
O18C O 0.4867(4) 0.2825(5) 0.8153(5) 0.121(4) Uani 0.709(12) 1 d D U P D 1
H28C H 0.4907 0.2976 0.8523 0.182 Uiso 0.709(12) 1 calc R U P D 1
C19C C 0.4283(4) 0.2814(5) 0.7877(5) 0.103(2) Uani 0.291(12) 1 d D U P D 2
H19C H 0.4652 0.2814 0.8167 0.123 Uiso 0.291(12) 1 calc R U P D 2
H19D H 0.3980 0.2545 0.7920 0.123 Uiso 0.291(12) 1 calc R U P D 2
O19C O 0.4384(10) 0.2595(10) 0.7314(8) 0.108(6) Uani 0.291(12) 1 d D U P D 2
H19E H 0.4498 0.2250 0.7256 0.162 Uiso 0.291(12) 1 calc R U P D 2
N21C N 0.41241(18) 0.55769(16) 1.01346(16) 0.0529(13) Uani 1 1 d G U . . .
N22C N 0.39761(17) 0.53183(18) 0.95053(16) 0.0489(12) Uani 1 1 d G U . . .
C23C C 0.4090(2) 0.47081(17) 0.93596(16) 0.0537(15) Uani 1 1 d G U . . .
C24C C 0.4308(2) 0.45895(18) 0.9899(2) 0.0624(17) Uani 1 1 d G U . . .
H24C H 0.4420 0.4217 0.9933 0.075 Uiso 1 1 calc R U . . .
C25C C 0.4329(2) 0.5126(2) 1.03778(15) 0.0598(17) Uani 1 1 d G U . . .
H25C H 0.4458 0.5176 1.0789 0.072 Uiso 1 1 calc R U . . .
C26C C 0.4004(3) 0.6157(3) 1.0404(3) 0.0543(16) Uani 1 1 d . U . . .
H26E H 0.4076 0.6396 1.0154 0.065 Uiso 1 1 calc R U . . .
H26F H 0.4288 0.6319 1.0792 0.065 Uiso 1 1 calc R U . . .
N31C N 0.2181(2) 0.90152(16) 1.33282(19) 0.0588(14) Uani 1 1 d G U . . .
C32C C 0.1830(2) 0.92332(19) 1.29163(15) 0.0549(15) Uani 1 1 d G U . . .
C33C C 0.1567(2) 0.9764(2) 1.3109(2) 0.0647(18) Uani 1 1 d G U . . .
H33C H 0.1328 0.9913 1.2828 0.078 Uiso 1 1 calc R U . . .
C34C C 0.1655(3) 1.00759(19) 1.3714(2) 0.080(2) Uani 1 1 d G U . . .
C35C C 0.2005(3) 0.9858(2) 1.41259(17) 0.081(2) Uani 1 1 d G U . . .
H35C H 0.2065 1.0071 1.4539 0.098 Uiso 1 1 calc R U . . .
C36C C 0.2268(2) 0.9328(2) 1.39329(18) 0.076(2) Uani 1 1 d G U . . .
H36C H 0.2508 0.9179 1.4214 0.091 Uiso 1 1 calc R U . . .
C37C C 0.1344(5) 1.0642(4) 1.3907(4) 0.092(2) Uani 0.42(2) 1 d D U P E 1
H37E H 0.1605 1.0987 1.3936 0.111 Uiso 0.42(2) 1 calc R U P E 1
H47F H 0.0978 1.0621 1.3606 0.111 Uiso 0.42(2) 1 calc R U P E 1
O38C O 0.1201(11) 1.0722(10) 1.4464(8) 0.106(5) Uani 0.42(2) 1 d D U P E 1
H38C H 0.1027 1.1036 1.4562 0.158 Uiso 0.42(2) 1 calc R U P E 1
C39C C 0.1344(5) 1.0642(4) 1.3907(4) 0.092(2) Uani 0.58(2) 1 d D U P E 2
H39E H 0.1389 1.0889 1.3656 0.111 Uiso 0.58(2) 1 calc R U P E 2
H39F H 0.0917 1.0542 1.3857 0.111 Uiso 0.58(2) 1 calc R U P E 2
O39C O 0.1587(9) 1.0959(7) 1.4499(6) 0.123(5) Uani 0.58(2) 1 d D U P E 2
H39G H 0.1416 1.1273 1.4603 0.184 Uiso 0.58(2) 1 calc R U P E 2
N41C N 0.1697(2) 0.80288(15) 1.15547(16) 0.0547(13) Uani 1 1 d G U . . .
N42C N 0.19010(18) 0.82968(18) 1.21790(16) 0.0507(13) Uani 1 1 d G U . . .
C43C C 0.1728(2) 0.88888(17) 1.23394(16) 0.0538(15) Uani 1 1 d G U . . .
C44C C 0.1417(2) 0.89867(18) 1.1814(2) 0.0613(17) Uani 1 1 d G U . . .
H44C H 0.1250 0.9345 1.1791 0.074 Uiso 1 1 calc R U . . .
C45C C 0.1397(2) 0.8455(2) 1.13293(16) 0.0610(17) Uani 1 1 d G U . . .
H45C H 0.1216 0.8395 1.0925 0.073 Uiso 1 1 calc R U . . .
C46C C 0.1820(3) 0.7463(3) 1.1259(3) 0.0509(15) Uani 1 1 d . U . . .
H46E H 0.1512 0.7302 1.0888 0.061 Uiso 1 1 calc R U . . .
H46F H 0.1790 0.7212 1.1509 0.061 Uiso 1 1 calc R U . . .
C51C C 0.33815(12) 0.62404(14) 1.05105(16) 0.0500(14) Uani 1 1 d G U . . .
C52C C 0.30153(15) 0.57314(12) 1.03931(16) 0.0504(15) Uani 1 1 d G U . . .
H52C H 0.3150 0.5350 1.0232 0.061 Uiso 1 1 calc R U . . .
C53C C 0.24518(15) 0.57812(12) 1.05108(17) 0.0488(15) Uani 1 1 d G U . . .
H53C H 0.2201 0.5433 1.0430 0.059 Uiso 1 1 calc R U . . .
C54C C 0.22546(11) 0.63399(13) 1.07459(16) 0.0501(15) Uani 1 1 d G U . . .
H54C H 0.1869 0.6374 1.0826 0.060 Uiso 1 1 calc R U . . .
C55C C 0.26208(10) 0.68489(12) 1.08634(11) 0.0474(14) Uani 1 1 d G U . . .
C56C C 0.31843(10) 0.67991(12) 1.07457(12) 0.0522(15) Uani 1 1 d G U . . .
C61C C 0.35506(13) 0.73081(14) 1.08631(18) 0.0635(18) Uani 1 1 d G U . . .
H61C H 0.3936 0.7274 1.0783 0.076 Uiso 1 1 calc R U . . .
C62C C 0.33534(17) 0.78668(13) 1.10982(19) 0.0709(19) Uani 1 1 d G U . . .
H62C H 0.3604 0.8215 1.1179 0.085 Uiso 1 1 calc R U . . .
C63C C 0.27899(17) 0.79166(11) 1.12159(18) 0.0617(17) Uani 1 1 d G U . . .
H63C H 0.2655 0.8298 1.1377 0.074 Uiso 1 1 calc R U . . .
C64C C 0.24236(13) 0.74076(13) 1.10985(17) 0.0524(15) Uani 1 1 d G U . . .
N11D N -0.14612(19) 0.61712(17) 0.54341(13) 0.0462(12) Uani 1 1 d G U . . .
C12D C -0.1559(2) 0.67474(15) 0.54346(14) 0.0507(15) Uani 1 1 d G U . . .
C13D C -0.1699(2) 0.68654(15) 0.48998(18) 0.0598(17) Uani 1 1 d G U . . .
H13D H -0.1766 0.7259 0.4900 0.072 Uiso 1 1 calc R U . . .
C14D C -0.1741(2) 0.6407(2) 0.43645(14) 0.0607(17) Uani 1 1 d G U . . .
C15D C -0.1643(2) 0.58311(17) 0.43640(13) 0.0594(18) Uani 1 1 d G U . . .
H15D H -0.1671 0.5518 0.3998 0.071 Uiso 1 1 calc R U . . .
C16D C -0.1503(2) 0.57130(14) 0.48988(16) 0.0510(15) Uani 1 1 d G U . . .
H16D H -0.1436 0.5319 0.4898 0.061 Uiso 1 1 calc R U . . .
C17D C -0.1871(4) 0.6550(4) 0.3772(3) 0.077(2) Uani 1 1 d . U . . .
H18C H -0.2062 0.6930 0.3834 0.092 Uiso 1 1 calc R U . . .
H47D H -0.1493 0.6601 0.3657 0.092 Uiso 1 1 calc R U . . .
O18D O -0.2237(3) 0.6105(3) 0.3314(2) 0.0790(17) Uani 1 1 d . U . . .
H18D H -0.2211 0.5783 0.3387 0.119 Uiso 1 1 calc R U . . .
N21D N -0.1227(2) 0.75824(17) 0.69807(12) 0.0505(13) Uani 1 1 d G U . . .
N22D N -0.12486(19) 0.70525(14) 0.64935(16) 0.0455(12) Uani 1 1 d G U . . .
C23D C -0.1502(2) 0.71735(18) 0.59629(12) 0.0527(15) Uani 1 1 d G U . . .
C24D C -0.1637(3) 0.77782(19) 0.61222(18) 0.0633(18) Uani 1 1 d G U . . .
H24D H -0.1810 0.7978 0.5855 0.076 Uiso 1 1 calc R U . . .
C25D C -0.1467(3) 0.80309(14) 0.67512(18) 0.0647(18) Uani 1 1 d G U . . .
H25D H -0.1507 0.8430 0.6979 0.078 Uiso 1 1 calc R U . . .
C26D C -0.1031(3) 0.7600(3) 0.7561(3) 0.0471(14) Uani 1 1 d . U . . .
H26G H -0.0889 0.8015 0.7809 0.057 Uiso 1 1 calc R U . . .
H26H H -0.0690 0.7353 0.7581 0.057 Uiso 1 1 calc R U . . .
N31D N -0.15867(18) 0.84670(17) 1.16816(14) 0.0458(12) Uani 1 1 d G U . . .
C32D C -0.14319(19) 0.79000(15) 1.16691(13) 0.0447(13) Uani 1 1 d G U . . .
C33D C -0.1207(2) 0.77891(15) 1.21975(17) 0.0499(15) Uani 1 1 d G U . . .
H33D H -0.1101 0.7402 1.2189 0.060 Uiso 1 1 calc R U . . .
C34D C -0.1136(2) 0.8245(2) 1.27384(14) 0.0568(15) Uani 1 1 d G U . . .
C35D C -0.1291(2) 0.88122(17) 1.27510(13) 0.0597(17) Uani 1 1 d G U . . .
H35D H -0.1243 0.9124 1.3121 0.072 Uiso 1 1 calc R U . . .
C36D C -0.1516(2) 0.89231(14) 1.22226(17) 0.0552(16) Uani 1 1 d G U . . .
H36D H -0.1622 0.9311 1.2231 0.066 Uiso 1 1 calc R U . . .
C37D C -0.0886(4) 0.8117(4) 1.3310(3) 0.0684(17) Uani 0.758(10) 1 d D U P F 1
H38E H -0.1049 0.7718 1.3272 0.082 Uiso 0.758(10) 1 calc R U P F 1
H37F H -0.0452 0.8104 1.3354 0.082 Uiso 0.758(10) 1 calc R U P F 1
O38D O -0.0997(5) 0.8521(4) 1.3822(3) 0.100(3) Uani 0.758(10) 1 d D U P F 1
H38D H -0.0850 0.8861 1.3867 0.151 Uiso 0.758(10) 1 calc R U P F 1
C39D C -0.0886(4) 0.8117(4) 1.3310(3) 0.0684(17) Uani 0.242(10) 1 d D U P F 2
H41E H -0.0483 0.7984 1.3302 0.082 Uiso 0.242(10) 1 calc R U P F 2
H41F H -0.0854 0.8488 1.3651 0.082 Uiso 0.242(10) 1 calc R U P F 2
O39D O -0.1237(9) 0.7682(8) 1.3387(9) 0.068(5) Uani 0.242(10) 1 d D U P F 2
H39H H -0.1262 0.7366 1.3099 0.102 Uiso 0.242(10) 1 calc R U P F 2
N41D N -0.18508(16) 0.70452(16) 1.01267(12) 0.0420(11) Uani 1 1 d G U . . .
N42D N -0.18090(16) 0.75805(13) 1.06122(15) 0.0389(11) Uani 1 1 d G U . . .
C43D C -0.15113(19) 0.74719(16) 1.11364(12) 0.0435(13) Uani 1 1 d G U . . .
C44D C -0.13691(19) 0.68694(17) 1.09749(16) 0.0437(14) Uani 1 1 d G U . . .
H44D H -0.1169 0.6677 1.1238 0.052 Uiso 1 1 calc R U . . .
C45D C -0.15789(19) 0.66057(13) 1.03509(16) 0.0451(14) Uani 1 1 d G U . . .
H45D H -0.1544 0.6206 1.0123 0.054 Uiso 1 1 calc R U . . .
C46D C -0.2062(3) 0.7007(3) 0.9550(3) 0.0438(14) Uani 1 1 d . U . . .
H46G H -0.2402 0.7256 0.9532 0.053 Uiso 1 1 calc R U . . .
H46H H -0.2212 0.6590 0.9319 0.053 Uiso 1 1 calc R U . . .
C51D C -0.14987(13) 0.73816(16) 0.78245(10) 0.0447(14) Uani 1 1 d G U . . .
C52D C -0.20736(14) 0.72029(17) 0.74962(10) 0.0496(15) Uani 1 1 d G U . . .
H52D H -0.2178 0.7203 0.7097 0.059 Uiso 1 1 calc R U . . .
C53D C -0.24956(11) 0.70235(18) 0.77516(12) 0.0516(15) Uani 1 1 d G U . . .
H53D H -0.2889 0.6901 0.7527 0.062 Uiso 1 1 calc R U . . .
C54D C -0.23427(9) 0.70227(16) 0.83354(12) 0.0472(14) Uani 1 1 d G U . . .
H54D H -0.2631 0.6900 0.8510 0.057 Uiso 1 1 calc R U . . .
C55D C -0.17679(9) 0.72014(11) 0.86637(9) 0.0416(13) Uani 1 1 d G U . . .
C56D C -0.13458(9) 0.73808(10) 0.84083(9) 0.0416(13) Uani 1 1 d G U . . .
C61D C -0.07709(9) 0.75594(15) 0.87367(12) 0.0430(14) Uani 1 1 d G U . . .
H61D H -0.0483 0.7682 0.8562 0.052 Uiso 1 1 calc R U . . .
C62D C -0.06181(10) 0.75587(16) 0.93205(12) 0.0437(14) Uani 1 1 d G U . . .
H62D H -0.0225 0.7681 0.9545 0.052 Uiso 1 1 calc R U . . .
C63D C -0.10401(13) 0.73793(17) 0.95759(10) 0.0445(14) Uani 1 1 d G U . . .
H63D H -0.0936 0.7379 0.9975 0.053 Uiso 1 1 calc R U . . .
C64D C -0.16150(12) 0.72006(16) 0.92475(10) 0.0399(13) Uani 1 1 d G U . . .
N11E N -0.00898(12) 0.61591(16) 0.62926(17) 0.0449(12) Uani 1 1 d G U . . .
C12E C 0.01555(15) 0.56373(13) 0.60250(17) 0.0414(13) Uani 1 1 d G U . . .
C13E C 0.07372(16) 0.56569(14) 0.59606(17) 0.0429(13) Uani 1 1 d G U . . .
H13E H 0.0905 0.5300 0.5778 0.052 Uiso 1 1 calc R U . . .
C14E C 0.10737(12) 0.61982(18) 0.61637(19) 0.0464(14) Uani 1 1 d G U . . .
C15E C 0.08285(16) 0.67200(14) 0.64313(19) 0.0514(15) Uani 1 1 d G U . . .
H15E H 0.1058 0.7090 0.6570 0.062 Uiso 1 1 calc R U . . .
C16E C 0.02467(17) 0.67005(13) 0.64957(18) 0.0487(15) Uani 1 1 d G U . . .
H16E H 0.0079 0.7057 0.6679 0.058 Uiso 1 1 calc R U . . .
C17E C 0.1703(3) 0.6215(3) 0.6085(3) 0.0516(15) Uani 1 1 d . U . . .
H17E H 0.1733 0.6425 0.5798 0.062 Uiso 1 1 calc R U . . .
H17F H 0.1968 0.6439 0.6471 0.062 Uiso 1 1 calc R U . . .
O18E O 0.1883(2) 0.5642(2) 0.5879(2) 0.0625(13) Uani 1 1 d . U . . .
H18E H 0.2163 0.5593 0.6136 0.094 Uiso 1 1 calc R U . . .
N21E N -0.10348(13) 0.45088(16) 0.56100(17) 0.0450(12) Uani 1 1 d G U . . .
N22E N -0.07837(16) 0.51049(13) 0.58770(16) 0.0438(12) Uani 1 1 d G U . . .
C23E C -0.01879(15) 0.51152(15) 0.58142(18) 0.0417(13) Uani 1 1 d G U . . .
C24E C -0.00708(14) 0.45255(18) 0.55083(19) 0.0462(14) Uani 1 1 d G U . . .
H24E H 0.0294 0.4403 0.5406 0.055 Uiso 1 1 calc R U . . .
C25E C -0.05942(18) 0.41508(13) 0.53821(18) 0.0477(14) Uani 1 1 d G U . . .
H25E H -0.0641 0.3734 0.5181 0.057 Uiso 1 1 calc R U . . .
C26E C -0.1567(3) 0.4325(3) 0.5686(3) 0.0461(14) Uani 1 1 d . U . . .
H26I H -0.1719 0.3946 0.5365 0.055 Uiso 1 1 calc R U . . .
H26J H -0.1854 0.4624 0.5645 0.055 Uiso 1 1 calc R U . . .
N31E N -0.34081(18) 0.1553(2) 0.7200(3) 0.0757(19) Uani 1 1 d G U . . .
C32E C -0.3774(2) 0.19804(18) 0.7440(3) 0.073(2) Uani 1 1 d G U . . .
C33E C -0.4311(2) 0.1807(2) 0.7535(4) 0.105(3) Uani 1 1 d G U . . .
H33E H -0.4561 0.2100 0.7699 0.126 Uiso 1 1 calc R U . . .
C34E C -0.4480(2) 0.1207(3) 0.7388(4) 0.143(3) Uani 1 1 d G U . . .
C35E C -0.4114(3) 0.0779(2) 0.7147(4) 0.135(3) Uani 1 1 d G U . . .
H35E H -0.4230 0.0369 0.7046 0.162 Uiso 1 1 calc R U . . .
C36E C -0.3578(2) 0.0952(2) 0.7053(4) 0.105(3) Uani 1 1 d G U . . .
H36E H -0.3328 0.0660 0.6888 0.126 Uiso 1 1 calc R U . . .
C37E C -0.5083(6) 0.1050(6) 0.7478(8) 0.165(3) Uani 0.627(15) 1 d D U P G 1
H37G H -0.5129 0.1309 0.7874 0.199 Uiso 0.627(15) 1 calc R U P G 1
H37H H -0.5393 0.1134 0.7174 0.199 Uiso 0.627(15) 1 calc R U P G 1
O38E O -0.5171(6) 0.0470(6) 0.7443(9) 0.186(6) Uani 0.627(15) 1 d D U P G 1
H58E H -0.5522 0.0400 0.7460 0.278 Uiso 0.627(15) 1 calc R U P G 1
C39E C -0.5083(6) 0.1050(6) 0.7478(8) 0.165(3) Uani 0.373(15) 1 d D U P G 2
H40G H -0.5205 0.0631 0.7230 0.199 Uiso 0.373(15) 1 calc R U P G 2
H40H H -0.5037 0.1071 0.7899 0.199 Uiso 0.373(15) 1 calc R U P G 2
O39E O -0.5535(9) 0.1392(11) 0.7350(15) 0.182(7) Uani 0.373(15) 1 d D U P G 2
H39I H -0.5851 0.1255 0.7395 0.272 Uiso 0.373(15) 1 calc R U P G 2
N41E N -0.30016(16) 0.27191(16) 0.7557(2) 0.0528(13) Uani 1 1 d G U . . .
N42E N -0.29101(15) 0.33495(16) 0.7774(2) 0.0517(13) Uani 1 1 d G U . . .
C43E C -0.3425(2) 0.35807(15) 0.7968(2) 0.0574(16) Uani 1 1 d G U . . .
H43E H -0.3484 0.3990 0.8133 0.069 Uiso 1 1 calc R U . . .
C44E C -0.38343(15) 0.3093(2) 0.7869(2) 0.0597(17) Uani 1 1 d G U . . .
H44E H -0.4216 0.3119 0.7958 0.072 Uiso 1 1 calc R U . . .
C45E C -0.35728(18) 0.25607(16) 0.7616(2) 0.0577(16) Uani 1 1 d G U . . .
C46E C -0.2427(3) 0.3637(3) 0.7722(3) 0.0481(15) Uani 1 1 d . U . . .
H46I H -0.2082 0.3405 0.7786 0.058 Uiso 1 1 calc R U . . .
H46J H -0.2349 0.4028 0.8042 0.058 Uiso 1 1 calc R U . . .
C51E C -0.15358(12) 0.42331(16) 0.62876(13) 0.0444(13) Uani 1 1 d G U . . .
C52E C -0.09971(11) 0.43634(17) 0.66966(15) 0.0478(15) Uani 1 1 d G U . . .
H52E H -0.0659 0.4505 0.6600 0.057 Uiso 1 1 calc R U . . .
C53E C -0.09524(10) 0.42857(17) 0.72469(14) 0.0521(16) Uani 1 1 d G U . . .
H53E H -0.0584 0.4375 0.7526 0.063 Uiso 1 1 calc R U . . .
C54E C -0.14465(12) 0.40779(17) 0.73883(11) 0.0457(14) Uani 1 1 d G U . . .
H54E H -0.1416 0.4025 0.7764 0.055 Uiso 1 1 calc R U . . .
C55E C -0.19853(10) 0.39476(11) 0.69793(10) 0.0453(14) Uani 1 1 d G U . . .
C56E C -0.20299(10) 0.40253(12) 0.64289(10) 0.0445(13) Uani 1 1 d G U . . .
C61E C -0.25686(12) 0.38950(18) 0.60199(12) 0.0560(16) Uani 1 1 d G U . . .
H61E H -0.2599 0.3948 0.5644 0.067 Uiso 1 1 calc R U . . .
C62E C -0.30627(10) 0.36872(19) 0.61612(16) 0.0604(17) Uani 1 1 d G U . . .
H62E H -0.3431 0.3598 0.5882 0.072 Uiso 1 1 calc R U . . .
C63E C -0.30181(11) 0.36095(18) 0.67116(17) 0.0567(16) Uani 1 1 d G U . . .
H63E H -0.3356 0.3467 0.6808 0.068 Uiso 1 1 calc R U . . .
C64E C -0.24794(12) 0.37397(17) 0.71206(13) 0.0469(14) Uani 1 1 d G U . . .
N11F N 0.44133(14) 0.6009(2) 0.86742(18) 0.0548(14) Uani 1 1 d G U . . .
C12F C 0.44757(16) 0.6094(2) 0.81483(15) 0.0616(17) Uani 1 1 d G U . . .
C13F C 0.50117(19) 0.6330(3) 0.81110(18) 0.0687(19) Uani 1 1 d G U . . .
H13F H 0.5054 0.6388 0.7752 0.082 Uiso 1 1 calc R U . . .
C14F C 0.54852(15) 0.6481(3) 0.8600(2) 0.0683(18) Uani 1 1 d G U . . .
C15F C 0.54227(15) 0.6397(3) 0.91258(18) 0.0644(18) Uani 1 1 d G U . . .
H15F H 0.5746 0.6500 0.9460 0.077 Uiso 1 1 calc R U . . .
C16F C 0.48868(17) 0.6161(2) 0.91630(16) 0.0633(18) Uani 1 1 d G U . . .
H16F H 0.4844 0.6103 0.9522 0.076 Uiso 1 1 calc R U . . .
C17F C 0.6065(3) 0.6750(5) 0.8553(4) 0.080(2) Uani 1 1 d . U . . .
H17G H 0.6185 0.6494 0.8191 0.096 Uiso 1 1 calc R U . . .
H17H H 0.6003 0.7146 0.8509 0.096 Uiso 1 1 calc R U . . .
O18F O 0.6522(2) 0.6810(4) 0.9050(3) 0.094(2) Uani 1 1 d . U . . .
H18F H 0.6795 0.6600 0.8944 0.140 Uiso 1 1 calc R U . . .
N21F N 0.30524(17) 0.5541(3) 0.7212(2) 0.0750(17) Uani 1 1 d G U . . .
N22F N 0.34770(19) 0.5673(3) 0.77571(17) 0.0640(15) Uani 1 1 d G U . . .
C23F C 0.39893(17) 0.5963(3) 0.7700(2) 0.0708(18) Uani 1 1 d G U . . .
C24F C 0.3881(2) 0.6009(3) 0.7119(2) 0.091(2) Uani 1 1 d G U . . .
H24F H 0.4149 0.6184 0.6961 0.109 Uiso 1 1 calc R U . . .
C25F C 0.3302(2) 0.5749(3) 0.68181(17) 0.089(2) Uani 1 1 d G U . . .
H25F H 0.3115 0.5719 0.6422 0.107 Uiso 1 1 calc R U . . .
C26F C 0.2483(3) 0.5322(4) 0.7163(3) 0.0638(18) Uani 1 1 d . U . . .
H26K H 0.2501 0.5026 0.7373 0.077 Uiso 1 1 calc R U . . .
H26L H 0.2305 0.5113 0.6737 0.077 Uiso 1 1 calc R U . . .
N31F N -0.19381(16) 0.5738(2) 0.65304(19) 0.0559(14) Uani 1 1 d G U . . .
C32F C -0.19150(18) 0.5671(2) 0.70824(18) 0.0610(16) Uani 1 1 d G U . . .
C33F C -0.2423(2) 0.5482(3) 0.7215(2) 0.074(2) Uani 1 1 d G U . . .
H33F H -0.2408 0.5436 0.7592 0.089 Uiso 1 1 calc R U . . .
C34F C -0.29547(19) 0.5359(3) 0.6795(3) 0.098(2) Uani 1 1 d G U . . .
C35F C -0.29778(16) 0.5426(3) 0.6243(3) 0.095(3) Uani 1 1 d G U . . .
H35F H -0.3341 0.5342 0.5956 0.114 Uiso 1 1 calc R U . . .
C36F C -0.2469(2) 0.5616(3) 0.61106(18) 0.077(2) Uani 1 1 d G U . . .
H36F H -0.2485 0.5661 0.5733 0.093 Uiso 1 1 calc R U . . .
C37F C -0.3524(5) 0.5161(6) 0.6911(7) 0.131(4) Uani 1 1 d . U . . .
H40F H -0.3464 0.4796 0.7022 0.157 Uiso 1 1 calc R U . . .
H51F H -0.3619 0.5473 0.7255 0.157 Uiso 1 1 calc R U . . .
O38F O -0.4010(5) 0.5044(7) 0.6424(7) 0.210(5) Uani 1 1 d . U . . .
H38F H -0.4246 0.5311 0.6497 0.316 Uiso 1 1 calc R U . . .
N41F N -0.04207(15) 0.61979(19) 0.78439(17) 0.0529(13) Uani 1 1 d G U . . .
N42F N -0.08952(18) 0.60474(19) 0.73363(13) 0.0477(12) Uani 1 1 d G U . . .
C43F C -0.13895(15) 0.5819(2) 0.74840(19) 0.0538(15) Uani 1 1 d G U . . .
C44F C -0.1220(2) 0.5829(2) 0.8083(2) 0.0650(18) Uani 1 1 d G U . . .
H44F H -0.1465 0.5701 0.8297 0.078 Uiso 1 1 calc R U . . .
C45F C -0.0622(2) 0.6063(2) 0.83054(14) 0.0636(17) Uani 1 1 d G U . . .
H45F H -0.0395 0.6119 0.8695 0.076 Uiso 1 1 calc R U . . .
C46F C 0.0141(3) 0.6417(3) 0.7847(3) 0.0527(16) Uani 1 1 d . U . . .
H46K H 0.0335 0.6653 0.8261 0.063 Uiso 1 1 calc R U . . .
H46L H 0.0098 0.6687 0.7607 0.063 Uiso 1 1 calc R U . . .
C51F C 0.20788(11) 0.58023(17) 0.74154(17) 0.0613(17) Uani 1 1 d G U . . .
C52F C 0.22917(13) 0.63974(18) 0.76357(19) 0.0699(19) Uani 1 1 d G U . . .
H52F H 0.2690 0.6504 0.7644 0.084 Uiso 1 1 calc R U . . .
C53F C 0.19219(17) 0.68360(14) 0.78445(19) 0.072(2) Uani 1 1 d G U . . .
H53F H 0.2067 0.7243 0.7995 0.087 Uiso 1 1 calc R U . . .
C54F C 0.13391(16) 0.66794(11) 0.78330(17) 0.069(2) Uani 1 1 d G U . . .
H54F H 0.1086 0.6979 0.7976 0.083 Uiso 1 1 calc R U . . .
C55F C 0.11262(12) 0.60843(11) 0.76127(11) 0.0519(15) Uani 1 1 d G U . . .
C56F C 0.14960(11) 0.56457(12) 0.74039(11) 0.0524(15) Uani 1 1 d G U . . .
C61F C 0.12831(14) 0.50506(11) 0.71836(15) 0.0488(15) Uani 1 1 d G U . . .
H61F H 0.1536 0.4751 0.7041 0.059 Uiso 1 1 calc R U . . .
C62F C 0.07003(15) 0.48940(12) 0.71720(16) 0.0475(15) Uani 1 1 d G U . . .
H62F H 0.0555 0.4487 0.7021 0.057 Uiso 1 1 calc R U . . .
C63F C 0.03305(12) 0.53325(16) 0.73808(16) 0.0493(15) Uani 1 1 d G U . . .
H63F H -0.0068 0.5225 0.7373 0.059 Uiso 1 1 calc R U . . .
C64F C 0.05434(12) 0.59277(14) 0.76011(16) 0.0514(15) Uani 1 1 d G U . . .
N1 N 0.0616(3) 0.3512(3) 0.7476(3) 0.0629(17) Uani 1 1 d D . . . .
O11 O 0.0633(4) 0.3759(3) 0.8003(3) 0.120(3) Uani 1 1 d D . . . .
O12 O 0.0141(3) 0.3354(4) 0.7124(3) 0.128(3) Uani 1 1 d D . . . .
O13 O 0.1077(2) 0.3451(3) 0.7279(3) 0.0807(18) Uani 1 1 d D . . . .
N2 N 0.0954(3) 0.0493(3) 0.1789(3) 0.0584(15) Uani 1 1 d D . . . .
O21 O 0.0894(2) 0.0144(2) 0.1281(2) 0.0771(17) Uani 1 1 d D . . . .
O22 O 0.1176(4) 0.0991(3) 0.1906(4) 0.128(3) Uani 1 1 d D . . . .
O23 O 0.0750(3) 0.0337(3) 0.2149(3) 0.098(2) Uani 1 1 d D . . . .
N3 N 0.9253(4) 0.3071(4) 0.0334(4) 0.094(2) Uiso 1 1 d D . . . .
O31 O 0.9064(4) 0.2535(4) 0.0015(4) 0.129(3) Uiso 1 1 d D . . . .
O32 O 0.9377(6) 0.3407(5) 0.0114(5) 0.198(5) Uiso 1 1 d D . . . .
O33 O 0.9253(4) 0.3164(4) 0.0843(3) 0.122(3) Uiso 1 1 d D . . . .
N4 N 0.5012(3) 0.7371(4) 0.0550(4) 0.097(3) Uani 1 1 d D . . . .
O41 O 0.5314(3) 0.6953(4) 0.0516(3) 0.118(3) Uani 1 1 d D . . . .
O42 O 0.5042(4) 0.7753(5) 0.1048(4) 0.157(4) Uani 1 1 d D . . . .
O43 O 0.4672(4) 0.7397(4) 0.0109(4) 0.128(3) Uani 1 1 d D . . . .
N5 N 0.6877(5) 0.5329(5) 0.8520(5) 0.063(3) Uiso 0.5 1 d D . P . .
O51 O 0.7132(5) 0.5797(5) 0.8815(5) 0.083(3) Uiso 0.5 1 d D . P . .
O52 O 0.7161(5) 0.4932(5) 0.8268(6) 0.093(4) Uiso 0.5 1 d D . P . .
O53 O 0.6346(5) 0.5264(8) 0.8405(9) 0.158(7) Uiso 0.5 1 d D . P . .
N6 N 0.2676(9) 0.969(2) 0.1061(10) 0.33(2) Uiso 0.5 1 d D . P . .
O61 O 0.2201(8) 0.9604(9) 0.0689(7) 0.148(7) Uiso 0.5 1 d D . P . .
O62 O 0.3151(9) 0.961(3) 0.0891(16) 0.52(4) Uiso 0.5 1 d D . P . .
O63 O 0.2676(11) 0.9750(12) 0.1588(8) 0.204(10) Uiso 0.5 1 d D . P . .
N8 N 0.8551(6) 0.2421(5) 0.4405(5) 0.076(4) Uiso 0.5 1 d D U P H 1
O81 O 0.8617(5) 0.2923(5) 0.4789(5) 0.060(3) Uiso 0.5 1 d D U P H 1
O82 O 0.8213(7) 0.2331(7) 0.3910(5) 0.138(6) Uiso 0.5 1 d D . P H 1
O83 O 0.8926(10) 0.2057(8) 0.4449(9) 0.215(11) Uiso 0.5 1 d D . P H 1
N7 N 0.8277(6) 0.2549(6) 0.4449(7) 0.096(5) Uiso 0.5 1 d D U P I 2
O72 O 0.8786(5) 0.2792(7) 0.4728(7) 0.097(5) Uiso 0.5 1 d D U P I 2
O71 O 0.7848(6) 0.2843(8) 0.4581(10) 0.178(8) Uiso 0.5 1 d D . P I 2
O73 O 0.8194(9) 0.1999(6) 0.4367(11) 0.193(9) Uiso 0.5 1 d D . P I 2
N11S N 0.0116(3) 0.5529(3) 0.0798(3) 0.078(2) Uani 1 1 d D . . . .
C12S C -0.0450(5) 0.5614(6) 0.0467(5) 0.122(5) Uani 1 1 d D . . . .
H12A H -0.0399 0.5912 0.0277 0.183 Uiso 1 1 calc R U . . .
H12B H -0.0719 0.5750 0.0738 0.183 Uiso 1 1 calc R U . . .
H12C H -0.0617 0.5236 0.0161 0.183 Uiso 1 1 calc R U . . .
C13S C 0.0109(5) 0.5091(5) 0.1085(5) 0.100(3) Uani 1 1 d D . . . .
H13G H 0.0515 0.4999 0.1217 0.150 Uiso 1 1 calc R U . . .
H13H H -0.0121 0.4729 0.0805 0.150 Uiso 1 1 calc R U . . .
H13I H -0.0071 0.5245 0.1430 0.150 Uiso 1 1 calc R U . . .
C14S C 0.0624(4) 0.5853(5) 0.0841(4) 0.098(3) Uani 1 1 d D . . . .
H14S H 0.0598 0.6097 0.0596 0.118 Uiso 1 1 calc R U . . .
O15S O 0.1092(4) 0.5861(6) 0.1150(4) 0.200(6) Uani 1 1 d D . . . .
N21S N 0.9382(3) 0.1388(4) 0.1105(5) 0.110(4) Uani 1 1 d D . . . .
C22S C 0.9649(6) 0.0947(6) 0.1310(8) 0.143(6) Uani 1 1 d D . . . .
H22G H 0.9999 0.0838 0.1142 0.215 Uiso 1 1 calc R U . . .
H22H H 0.9369 0.0597 0.1185 0.215 Uiso 1 1 calc R U . . .
H22I H 0.9768 0.1097 0.1745 0.215 Uiso 1 1 calc R U . . .
C23S C 0.9167(6) 0.1196(7) 0.0450(5) 0.150(6) Uani 1 1 d D . . . .
H23A H 0.8824 0.0907 0.0332 0.225 Uiso 1 1 calc R U . . .
H23B H 0.9483 0.1011 0.0257 0.225 Uiso 1 1 calc R U . . .
H23C H 0.9053 0.1542 0.0328 0.225 Uiso 1 1 calc R U . . .
C24S C 0.9334(4) 0.1955(4) 0.1446(6) 0.104(4) Uani 1 1 d D . . . .
H24S H 0.9127 0.2211 0.1257 0.124 Uiso 1 1 calc R U . . .
O25S O 0.9541(3) 0.2157(3) 0.1982(4) 0.096(2) Uani 1 1 d D . . . .
N31S N 0.0364(3) 0.2610(3) 0.5195(3) 0.0681(18) Uani 1 1 d D . . . .
C32S C 0.0195(4) 0.2821(4) 0.4699(3) 0.071(2) Uani 1 1 d D . . . .
H32A H 0.0347 0.2569 0.4362 0.106 Uiso 1 1 calc R U . . .
H32B H 0.0361 0.3232 0.4808 0.106 Uiso 1 1 calc R U . . .
H32C H -0.0237 0.2806 0.4586 0.106 Uiso 1 1 calc R U . . .
C33S C 0.0186(5) 0.2940(5) 0.5732(4) 0.098(3) Uani 1 1 d D . . . .
H33G H -0.0246 0.2897 0.5668 0.147 Uiso 1 1 calc R U . . .
H33H H 0.0318 0.3361 0.5843 0.147 Uiso 1 1 calc R U . . .
H33I H 0.0364 0.2787 0.6053 0.147 Uiso 1 1 calc R U . . .
C34S C 0.0677(4) 0.2133(4) 0.5150(4) 0.079(3) Uani 1 1 d D . . . .
H34S H 0.0776 0.2011 0.5492 0.095 Uiso 1 1 calc R U . . .
O35S O 0.0847(3) 0.1841(3) 0.4712(3) 0.097(2) Uani 1 1 d D . . . .
N41S N 0.5026(7) 0.8024(8) 0.8914(7) 0.098(5) Uiso 0.5 1 d D . P . .
C42S C 0.5151(15) 0.8058(16) 0.8374(11) 0.172(13) Uiso 0.5 1 d D . P . .
H42E H 0.4796 0.8156 0.8135 0.259 Uiso 0.5 1 calc R U P . .
H42G H 0.5272 0.7674 0.8149 0.259 Uiso 0.5 1 calc R U P . .
H42H H 0.5471 0.8368 0.8466 0.259 Uiso 0.5 1 calc R U P . .
C43S C 0.4411(8) 0.7847(11) 0.8836(11) 0.121(8) Uiso 0.5 1 d D . P . .
H43A H 0.4378 0.7488 0.8946 0.182 Uiso 0.5 1 calc R U P . .
H43B H 0.4211 0.7765 0.8419 0.182 Uiso 0.5 1 calc R U P . .
H43C H 0.4226 0.8168 0.9090 0.182 Uiso 0.5 1 calc R U P . .
C44S C 0.5400(7) 0.8060(9) 0.9427(8) 0.083(5) Uiso 0.5 1 d D . P . .
H44S H 0.5235 0.8024 0.9743 0.100 Uiso 0.5 1 calc R U P . .
O45S O 0.5913(7) 0.8131(7) 0.9512(7) 0.115(5) Uiso 0.5 1 d D . P . .
N51S N 0.5089(4) 0.4409(5) 0.7369(5) 0.117(3) Uiso 1 1 d D . . . .
C54S C 0.5265(7) 0.4578(8) 0.7986(7) 0.163(6) Uiso 1 1 d D . . . .
H54S H 0.5308 0.4991 0.8206 0.195 Uiso 1 1 calc R U . . .
C52S C 0.4851(9) 0.4764(9) 0.7002(9) 0.208(8) Uiso 1 1 d D . . . .
H52G H 0.4547 0.4521 0.6663 0.313 Uiso 1 1 calc R U . . .
H52H H 0.5169 0.4905 0.6856 0.313 Uiso 1 1 calc R U . . .
H52I H 0.4674 0.5106 0.7238 0.313 Uiso 1 1 calc R U . . .
C53S C 0.5060(8) 0.3787(7) 0.7008(8) 0.193(7) Uiso 1 1 d D . . . .
H53G H 0.4707 0.3694 0.6684 0.289 Uiso 1 1 calc R U . . .
H53H H 0.5039 0.3536 0.7256 0.289 Uiso 1 1 calc R U . . .
H53I H 0.5414 0.3712 0.6841 0.289 Uiso 1 1 calc R U . . .
O55S O 0.5367(5) 0.4230(5) 0.8261(5) 0.153(3) Uiso 1 1 d D . . . .
N61S N 0.3742(6) 0.5421(8) 0.5327(8) 0.097(5) Uiso 0.5 1 d D . P . .
C62S C 0.4253(10) 0.5064(12) 0.5438(13) 0.135(9) Uiso 0.5 1 d D . P . .
H62G H 0.4609 0.5248 0.5386 0.203 Uiso 0.5 1 calc R U P . .
H62H H 0.4315 0.5051 0.5845 0.203 Uiso 0.5 1 calc R U P . .
H62I H 0.4170 0.4658 0.5155 0.203 Uiso 0.5 1 calc R U P . .
C63S C 0.3917(12) 0.5943(11) 0.5197(13) 0.140(10) Uiso 0.5 1 d D . P . .
H63G H 0.4340 0.5950 0.5196 0.209 Uiso 0.5 1 calc R U P . .
H63H H 0.3689 0.5932 0.4806 0.209 Uiso 0.5 1 calc R U P . .
H63I H 0.3841 0.6302 0.5502 0.209 Uiso 0.5 1 calc R U P . .
C64S C 0.3170(6) 0.5318(8) 0.5352(8) 0.080(5) Uiso 0.5 1 d D . P . .
H64S H 0.3074 0.4957 0.5413 0.096 Uiso 0.5 1 calc R U P . .
O65S O 0.2795(4) 0.5617(4) 0.5309(4) 0.049(2) Uiso 0.5 1 d D . P . .
N71S N 0.9420(4) 0.1150(4) 0.2909(4) 0.105(3) Uiso 1 1 d D . . . .
C72S C 0.8887(6) 0.1451(7) 0.2842(7) 0.153(5) Uiso 1 1 d D . . . .
H72A H 0.8546 0.1157 0.2662 0.230 Uiso 1 1 calc R U . . .
H72B H 0.8909 0.1692 0.2585 0.230 Uiso 1 1 calc R U . . .
H72C H 0.8843 0.1710 0.3233 0.230 Uiso 1 1 calc R U . . .
C73S C 0.9973(7) 0.1526(9) 0.3160(9) 0.212(8) Uiso 1 1 d D . . . .
H73A H 1.0306 0.1274 0.3170 0.319 Uiso 1 1 calc R U . . .
H73B H 0.9970 0.1782 0.3565 0.319 Uiso 1 1 calc R U . . .
H73C H 1.0014 0.1773 0.2913 0.319 Uiso 1 1 calc R U . . .
C74S C 0.9491(6) 0.0541(5) 0.2710(6) 0.120(4) Uiso 1 1 d D . . . .
H74S H 0.9870 0.0391 0.2769 0.144 Uiso 1 1 calc R U . . .
O75S O 0.9063(4) 0.0222(4) 0.2466(4) 0.122(3) Uiso 1 1 d D . . . .
N81S N 0.9393(7) 0.0525(9) 0.4723(8) 0.095(5) Uiso 0.5 1 d . . P . .
C82S C 0.9376(12) 0.0978(13) 0.5277(12) 0.138(9) Uiso 0.5 1 d . . P . .
H82A H 0.9541 0.1359 0.5280 0.208 Uiso 0.5 1 calc R U P . .
H82B H 0.8965 0.1013 0.5321 0.208 Uiso 0.5 1 calc R U P . .
H82C H 0.9609 0.0869 0.5608 0.208 Uiso 0.5 1 calc R U P . .
C83S C 0.9649(19) 0.072(2) 0.4338(19) 0.226(18) Uiso 0.5 1 d . . P . .
H83A H 0.9761 0.1151 0.4516 0.339 Uiso 0.5 1 calc R U P . .
H83B H 1.0002 0.0510 0.4268 0.339 Uiso 0.5 1 calc R U P . .
H83C H 0.9364 0.0645 0.3958 0.339 Uiso 0.5 1 calc R U P . .
C84S C 0.9190(13) 0.0000(15) 0.4657(14) 0.142(10) Uiso 0.5 1 d . . P . .
H84S H 0.8947 -0.0103 0.4887 0.170 Uiso 0.5 1 calc R U P . .
O85S O 0.9381(9) -0.0370(10) 0.4209(10) 0.153(7) Uiso 0.5 1 d . . P . .
O1X O 0.1647(3) 0.4614(4) 0.0810(4) 0.044(2) Uiso 0.5 1 d . . P . .
O2X O 0.6723(10) 0.5992(10) 0.3848(10) 0.166(8) Uiso 0.5 1 d . . P . .
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'
Cd Cd -0.8075 1.2024 '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'
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
N31F Cd1 N42F 72.20(15) . .
N31F Cd1 N11E 163.99(15) . .
N42F Cd1 N11E 98.55(14) . .
N31F Cd1 N22D 99.38(16) . .
N42F Cd1 N22D 102.09(14) . .
N11E Cd1 N22D 95.30(14) . .
N31F Cd1 N22E 96.93(15) . .
N42F Cd1 N22E 100.82(14) . .
N11E Cd1 N22E 71.51(13) . .
N22D Cd1 N22E 155.04(13) . .
N31F Cd1 N11D 97.36(15) . .
N42F Cd1 N11D 166.06(14) . .
N11E Cd1 N11D 93.65(14) . .
N22D Cd1 N11D 69.90(13) . .
N22E Cd1 N11D 89.42(13) . .
N31B Cd2 N11C 166.41(16) . .
N31B Cd2 N22F 97.26(18) . .
N11C Cd2 N22F 92.35(19) . .
N31B Cd2 N22C 102.98(15) . .
N11C Cd2 N22C 71.86(15) . .
N22F Cd2 N22C 151.16(15) . .
N31B Cd2 N42B 71.55(14) . .
N11C Cd2 N42B 96.95(15) . .
N22F Cd2 N42B 103.09(15) . .
N22C Cd2 N42B 102.69(14) . .
N31B Cd2 N11F 95.88(16) . .
N11C Cd2 N11F 96.49(16) . .
N22F Cd2 N11F 69.41(14) . .
N22C Cd2 N11F 88.10(14) . .
N42B Cd2 N11F 164.86(15) . .
N31D Cd3 N11A 166.60(15) 2_567 .
N31D Cd3 N22B 96.29(18) 2_567 .
N11A Cd3 N22B 95.05(18) . .
N31D Cd3 N22A 101.19(14) 2_567 .
N11A Cd3 N22A 71.42(13) . .
N22B Cd3 N22A 151.28(16) . .
N31D Cd3 N42D 71.8(8) 2_567 2_567
N11A Cd3 N42D 98.1(8) . 2_567
N22B Cd3 N42D 106.3(9) . 2_567
N22A Cd3 N42D 100.8(8) . 2_567
N31D Cd3 N11B 98.51(18) 2_567 .
N11A Cd3 N11B 92.17(19) . .
N22B Cd3 N11B 69.14(17) . .
N22A Cd3 N11B 85.75(16) . .
N42D Cd3 N11B 169.1(8) 2_567 .
N31A Cd4 N42C 161.77(17) 2_567 .
N31A Cd4 N41E 94.64(18) 2_567 2_567
N42C Cd4 N41E 103.48(15) . 2_567
N31A Cd4 N42A 72.0(9) 2_567 2_567
N42C Cd4 N42A 101.5(12) . 2_567
N41E Cd4 N42A 103.0(13) 2_567 2_567
N31A Cd4 N31C 91.97(18) 2_567 .
N42C Cd4 N31C 70.98(15) . .
N41E Cd4 N31C 164.46(17) 2_567 .
N42A Cd4 N31C 92.4(13) 2_567 .
N31A Cd4 N31E 91.4(2) 2_567 2_567
N42C Cd4 N31E 96.20(19) . 2_567
N41E Cd4 N31E 71.38(16) 2_567 2_567
N42A Cd4 N31E 162.3(13) 2_567 2_567
N31C Cd4 N31E 94.44(17) . 2_567
C12A N11A C16A 120.0 . .
C12A N11A Cd3 117.0(2) . .
C16A N11A Cd3 123.0(2) . .
C23A C12A C13A 122.1(3) . .
C23A C12A N11A 117.9(3) . .
C13A C12A N11A 120.0 . .
C12A C13A C14A 120.0 . .
C12A C13A H13A 120.0 . .
C14A C13A H13A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A C19A 120.5(4) . .
C13A C14A C19A 119.5(4) . .
C15A C14A C17A 120.5(4) . .
C13A C14A C17A 119.5(4) . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A N11A 120.0 . .
C15A C16A H16A 120.0 . .
N11A C16A H16A 120.0 . .
O18A C17A C14A 113.2(10) . .
O18A C17A H17A 108.9 . .
C14A C17A H17A 108.9 . .
O18A C17A H17B 108.9 . .
C14A C17A H17B 108.9 . .
H17A C17A H17B 107.8 . .
C17A O18A H18A 109.5 . .
O19A C19A C14A 111.8(9) . .
O19A C19A H19A 109.3 . .
C14A C19A H19A 109.3 . .
O19A C19A H19B 109.3 . .
C14A C19A H19B 109.3 . .
H19A C19A H19B 107.9 . .
C19A O19A H20C 109.5 . .
C26A N21A N22A 121.8(4) . .
C26A N21A C25A 130.0(4) . .
N22A N21A C25A 108.0 . .
C23A N22A N21A 108.0 . .
C23A N22A Cd3 114.5(2) . .
N21A N22A Cd3 137.0(2) . .
C12A C23A N22A 119.1(3) . .
C12A C23A C24A 132.7(3) . .
N22A C23A C24A 108.0 . .
C25A C24A C23A 108.0 . .
C25A C24A H24A 126.0 . .
C23A C24A H24A 126.0 . .
C24A C25A N21A 108.0 . .
C24A C25A H25A 126.0 . .
N21A C25A H25A 126.0 . .
N21A C26A C51A 115.6(5) . .
N21A C26A H26A 108.4 . .
C51A C26A H26A 108.4 . .
N21A C26A H26B 108.4 . .
C51A C26A H26B 108.4 . .
H26A C26A H26B 107.4 . .
C32A N31A C36A 120.0 . .
C32A N31A Cd4 116.2(3) . 2_567
C36A N31A Cd4 123.8(3) . 2_567
C43A C32A N31A 118.2(4) . .
C43A C32A C33A 121.8(4) . .
N31A C32A C33A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A C39A 123.6(8) . .
C33A C34A C39A 116.4(8) . .
C35A C34A C37A 123.6(8) . .
C33A C34A C37A 116.4(8) . .
C36A C35A C34A 120.0 . .
C36A C35A H35A 120.0 . .
C34A C35A H35A 120.0 . .
C35A C36A N31A 120.0 . .
C35A C36A H36A 120.0 . .
N31A C36A H36A 120.0 . .
O38A C37A C34A 105.6(15) . .
O38A C37A H37A 110.6 . .
C34A C37A H37A 110.6 . .
O38A C37A H37B 110.6 . .
C34A C37A H37B 110.6 . .
H37A C37A H37B 108.8 . .
C37A O38A H38A 109.5 . .
O39A C39A C34A 108.1(16) . .
O39A C39A H39A 110.1 . .
C34A C39A H39A 110.1 . .
O39A C39A H39B 110.1 . .
C34A C39A H39B 110.1 . .
H39A C39A H39B 108.4 . .
C39A O39A H40C 109.5 . .
C46A N41A C45A 129.4(4) . .
C46A N41A N42A 122.5(4) . .
C45A N41A N42A 108.0 . .
N41A N42A C43A 108.0 . .
N41A N42A Cd4 137.8(2) . 2_567
C43A N42A Cd4 113.9(2) . 2_567
C32A C43A C44A 132.5(4) . .
C32A C43A N42A 119.5(4) . .
C44A C43A N42A 108.0 . .
C45A C44A C43A 108.0 . .
C45A C44A H44A 126.0 . .
C43A C44A H44A 126.0 . .
N41A C45A C44A 108.0 . .
N41A C45A H45A 126.0 . .
C44A C45A H45A 126.0 . .
N41A C46A C64A 114.5(5) . .
N41A C46A H46A 108.6 . .
C64A C46A H46A 108.6 . .
N41A C46A H46B 108.6 . .
C64A C46A H46B 108.6 . .
H46A C46A H46B 107.6 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 118.1(3) . .
C56A C51A C26A 121.7(3) . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54A 120.0 . .
C53A C54A H54A 120.0 . .
C54A C55A C56A 120.0 . .
C54A C55A C64A 120.0 . .
C56A C55A C64A 120.0 . .
C61A C56A C55A 120.0 . .
C61A C56A C51A 120.0 . .
C55A C56A C51A 120.0 . .
C56A C61A C62A 120.0 . .
C56A C61A H61A 120.0 . .
C62A C61A H61A 120.0 . .
C63A C62A C61A 120.0 . .
C63A C62A H62A 120.0 . .
C61A C62A H62A 120.0 . .
C64A C63A C62A 120.0 . .
C64A C63A H63A 120.0 . .
C62A C63A H63A 120.0 . .
C63A C64A C55A 120.0 . .
C63A C64A C46A 120.0(3) . .
C55A C64A C46A 119.7(3) . .
C12B N11B C16B 120.0 . .
C12B N11B Cd3 115.8(3) . .
C16B N11B Cd3 123.7(3) . .
C23B C12B N11B 117.4(4) . .
C23B C12B C13B 122.6(4) . .
N11B C12B C13B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B C17B 108.5(7) . .
C15B C14B C17B 131.3(7) . .
C14B C15B C16B 120.0 . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
O18B C17B C14B 100.8(12) . .
O18B C17B H17Y 111.6 . .
C14B C17B H17Y 111.6 . .
O18B C17B H17Z 111.6 . .
C14B C17B H17Z 111.6 . .
H17Y C17B H17Z 109.4 . .
C17B O18B H18B 109.5 . .
C26B N21B N22B 121.3(5) . .
C26B N21B C25B 130.5(5) . .
N22B N21B C25B 108.0 . .
N21B N22B C23B 108.0 . .
N21B N22B Cd3 135.4(3) . .
C23B N22B Cd3 116.2(3) . .
C12B C23B N22B 120.0(5) . .
C12B C23B C24B 131.7(5) . .
N22B C23B C24B 108.0 . .
C25B C24B C23B 108.0 . .
C25B C24B H24B 126.0 . .
C23B C24B H24B 126.0 . .
N21B C25B C24B 108.0 . .
N21B C25B H25B 126.0 . .
C24B C25B H25B 126.0 . .
N21B C26B C51B 114.7(7) . .
N21B C26B H26C 108.6 . .
C51B C26B H26C 108.6 . .
N21B C26B H26D 108.6 . .
C51B C26B H26D 108.6 . .
H26C C26B H26D 107.6 . .
C32B N31B C36B 120.0 . .
C32B N31B Cd2 117.2(2) . .
C36B N31B Cd2 122.7(2) . .
C43B C32B N31B 118.6(3) . .
C43B C32B C33B 121.3(3) . .
N31B C32B C33B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C34B C35B 120.0 . .
C33B C34B C39B 117.9(5) . .
C35B C34B C39B 122.1(5) . .
C33B C34B C37B 117.9(5) . .
C35B C34B C37B 122.1(5) . .
C34B C35B C36B 120.0 . .
C34B C35B H35B 120.0 . .
C36B C35B H35B 120.0 . .
C35B C36B N31B 120.0 . .
C35B C36B H36B 120.0 . .
N31B C36B H36B 120.0 . .
O38B C37B C34B 108.8(9) . .
O38B C37B H37C 109.9 . .
C34B C37B H37C 109.9 . .
O38B C37B H37D 109.9 . .
C34B C37B H37D 109.9 . .
H37C C37B H37D 108.3 . .
C37B O38B H38B 109.5 . .
O39B C39B C34B 117.3(10) . .
O39B C39B H39C 108.0 . .
C34B C39B H39C 108.0 . .
O39B C39B H39D 108.0 . .
C34B C39B H39D 108.0 . .
H39C C39B H39D 107.2 . .
C39B O39B H40E 109.5 . .
C46B N41B N42B 123.0(4) . .
C46B N41B C45B 128.5(4) . .
N42B N41B C45B 108.0 . .
N41B N42B C43B 108.0 . .
N41B N42B Cd2 139.0(2) . .
C43B N42B Cd2 112.9(2) . .
C32B C43B C44B 132.5(3) . .
C32B C43B N42B 119.5(3) . .
C44B C43B N42B 108.0 . .
C43B C44B C45B 108.0 . .
C43B C44B H44B 126.0 . .
C45B C44B H44B 126.0 . .
N41B C45B C44B 108.0 . .
N41B C45B H45B 126.0 . .
C44B C45B H45B 126.0 . .
N41B C46B C64B 113.4(5) . .
N41B C46B H46C 108.9 . .
C64B C46B H46C 108.9 . .
N41B C46B H46D 108.9 . .
C64B C46B H46D 108.9 . .
H46C C46B H46D 107.7 . .
C52B C51B C56B 120.0 . .
C52B C51B C26B 120.0(4) . .
C56B C51B C26B 119.9(4) . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C53B C54B C55B 120.0 . .
C53B C54B H54B 120.0 . .
C55B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B C64B 120.0 . .
C56B C55B C64B 120.0 . .
C61B C56B C55B 120.0 . .
C61B C56B C51B 120.0 . .
C55B C56B C51B 120.0 . .
C56B C61B C62B 120.0 . .
C56B C61B H61B 120.0 . .
C62B C61B H61B 120.0 . .
C63B C62B C61B 120.0 . .
C63B C62B H62B 120.0 . .
C61B C62B H62B 120.0 . .
C64B C63B C62B 120.0 . .
C64B C63B H63B 120.0 . .
C62B C63B H63B 120.0 . .
C63B C64B C55B 120.0 . .
C63B C64B C46B 119.2(3) . .
C55B C64B C46B 120.7(3) . .
C12C N11C C16C 120.0 . .
C12C N11C Cd2 116.8(2) . .
C16C N11C Cd2 123.2(2) . .
C23C C12C C13C 122.9(4) . .
C23C C12C N11C 117.1(4) . .
C13C C12C N11C 120.0 . .
C12C C13C C14C 120.0 . .
C12C C13C H13C 120.0 . .
C14C C13C H13C 120.0 . .
C15C C14C C13C 120.0 . .
C15C C14C C19C 122.1(6) . .
C13C C14C C19C 117.9(6) . .
C15C C14C C17C 122.1(6) . .
C13C C14C C17C 117.9(6) . .
C14C C15C C16C 120.0 . .
C14C C15C H15C 120.0 . .
C16C C15C H15C 120.0 . .
C15C C16C N11C 120.0 . .
C15C C16C H16C 120.0 . .
N11C C16C H16C 120.0 . .
O18C C17C C14C 110.4(9) . .
O18C C17C H17C 109.6 . .
C14C C17C H17C 109.6 . .
O18C C17C H17D 109.6 . .
C14C C17C H17D 109.6 . .
H17C C17C H17D 108.1 . .
C17C O18C H28C 109.5 . .
O19C C19C C14C 114.0(13) . .
O19C C19C H19C 108.8 . .
C14C C19C H19C 108.8 . .
O19C C19C H19D 108.8 . .
C14C C19C H19D 108.8 . .
H19C C19C H19D 107.7 . .
C19C O19C H19E 109.5 . .
C26C N21C N22C 120.4(4) . .
C26C N21C C25C 131.3(4) . .
N22C N21C C25C 108.0 . .
C23C N22C N21C 108.0 . .
C23C N22C Cd2 112.4(2) . .
N21C N22C Cd2 138.9(2) . .
C12C C23C N22C 121.1(4) . .
C12C C23C C24C 130.8(4) . .
N22C C23C C24C 108.0 . .
C23C C24C C25C 108.0 . .
C23C C24C H24C 126.0 . .
C25C C24C H24C 126.0 . .
C24C C25C N21C 108.0 . .
C24C C25C H25C 126.0 . .
N21C C25C H25C 126.0 . .
N21C C26C C51C 115.7(5) . .
N21C C26C H26E 108.3 . .
C51C C26C H26E 108.3 . .
N21C C26C H26F 108.3 . .
C51C C26C H26F 108.3 . .
H26E C26C H26F 107.4 . .
C32C N31C C36C 120.0 . .
C32C N31C Cd4 115.9(2) . .
C36C N31C Cd4 123.8(2) . .
C43C C32C C33C 122.7(3) . .
C43C C32C N31C 117.1(3) . .
C33C C32C N31C 120.0 . .
C34C C33C C32C 120.0 . .
C34C C33C H33C 120.0 . .
C32C C33C H33C 120.0 . .
C33C C34C C35C 120.0 . .
C33C C34C C39C 118.4(5) . .
C35C C34C C39C 121.6(5) . .
C33C C34C C37C 118.4(5) . .
C35C C34C C37C 121.6(5) . .
C36C C35C C34C 120.0 . .
C36C C35C H35C 120.0 . .
C34C C35C H35C 120.0 . .
C35C C36C N31C 120.0 . .
C35C C36C H36C 120.0 . .
N31C C36C H36C 120.0 . .
O38C C37C C34C 110.7(10) . .
O38C C37C H37E 109.5 . .
C34C C37C H37E 109.5 . .
O38C C37C H47F 109.5 . .
C34C C37C H47F 109.5 . .
H37E C37C H47F 108.1 . .
C37C O38C H38C 109.5 . .
O39C C39C C34C 109.8(9) . .
O39C C39C H39E 109.7 . .
C34C C39C H39E 109.7 . .
O39C C39C H39F 109.7 . .
C34C C39C H39F 109.7 . .
H39E C39C H39F 108.2 . .
C39C O39C H39G 109.5 . .
C46C N41C C45C 129.9(4) . .
C46C N41C N42C 122.0(4) . .
C45C N41C N42C 108.0 . .
C43C N42C N41C 108.0 . .
C43C N42C Cd4 114.5(2) . .
N41C N42C Cd4 136.9(2) . .
C32C C43C N42C 120.4(4) . .
C32C C43C C44C 131.4(4) . .
N42C C43C C44C 108.0 . .
C43C C44C C45C 108.0 . .
C43C C44C H44C 126.0 . .
C45C C44C H44C 126.0 . .
N41C C45C C44C 108.0 . .
N41C C45C H45C 126.0 . .
C44C C45C H45C 126.0 . .
N41C C46C C64C 115.6(5) . .
N41C C46C H46E 108.4 . .
C64C C46C H46E 108.4 . .
N41C C46C H46F 108.4 . .
C64C C46C H46F 108.4 . .
H46E C46C H46F 107.4 . .
C52C C51C C56C 120.0 . .
C52C C51C C26C 117.5(3) . .
C56C C51C C26C 122.4(3) . .
C53C C52C C51C 120.0 . .
C53C C52C H52C 120.0 . .
C51C C52C H52C 120.0 . .
C52C C53C C54C 120.0 . .
C52C C53C H53C 120.0 . .
C54C C53C H53C 120.0 . .
C53C C54C C55C 120.0 . .
C53C C54C H54C 120.0 . .
C55C C54C H54C 120.0 . .
C56C C55C C54C 120.0 . .
C56C C55C C64C 120.0 . .
C54C C55C C64C 120.0 . .
C61C C56C C55C 120.0 . .
C61C C56C C51C 120.0 . .
C55C C56C C51C 120.0 . .
C62C C61C C56C 120.0 . .
C62C C61C H61C 120.0 . .
C56C C61C H61C 120.0 . .
C61C C62C C63C 120.0 . .
C61C C62C H62C 120.0 . .
C63C C62C H62C 120.0 . .
C64C C63C C62C 120.0 . .
C64C C63C H63C 120.0 . .
C62C C63C H63C 120.0 . .
C63C C64C C55C 120.0 . .
C63C C64C C46C 119.8(3) . .
C55C C64C C46C 120.1(3) . .
C12D N11D C16D 120.0 . .
C12D N11D Cd1 116.43(19) . .
C16D N11D Cd1 122.74(18) . .
C23D C12D N11D 117.5(3) . .
C23D C12D C13D 122.5(3) . .
N11D C12D C13D 120.0 . .
C14D C13D C12D 120.0 . .
C14D C13D H13D 120.0 . .
C12D C13D H13D 120.0 . .
C13D C14D C15D 120.0 . .
C13D C14D C17D 119.5(4) . .
C15D C14D C17D 120.5(4) . .
C16D C15D C14D 120.0 . .
C16D C15D H15D 120.0 . .
C14D C15D H15D 120.0 . .
C15D C16D N11D 120.0 . .
C15D C16D H16D 120.0 . .
N11D C16D H16D 120.0 . .
O18D C17D C14D 112.3(7) . .
O18D C17D H18C 109.1 . .
C14D C17D H18C 109.1 . .
O18D C17D H47D 109.1 . .
C14D C17D H47D 109.1 . .
H18C C17D H47D 107.9 . .
C17D O18D H18D 109.5 . .
C26D N21D C25D 129.9(4) . .
C26D N21D N22D 122.0(4) . .
C25D N21D N22D 108.0 . .
N21D N22D C23D 108.0 . .
N21D N22D Cd1 136.3(2) . .
C23D N22D Cd1 115.4(2) . .
C12D C23D C24D 132.0(3) . .
C12D C23D N22D 120.0(3) . .
C24D C23D N22D 108.0 . .
C23D C24D C25D 108.0 . .
C23D C24D H24D 126.0 . .
C25D C24D H24D 126.0 . .
N21D C25D C24D 108.0 . .
N21D C25D H25D 126.0 . .
C24D C25D H25D 126.0 . .
N21D C26D C51D 114.4(5) . .
N21D C26D H26G 108.7 . .
C51D C26D H26G 108.7 . .
N21D C26D H26H 108.7 . .
C51D C26D H26H 108.7 . .
H26G C26D H26H 107.6 . .
C32D N31D C36D 120.0 . .
C32D N31D Cd3 117.06(19) . 2_567
C36D N31D Cd3 122.87(19) . 2_567
C43D C32D N31D 117.9(3) . .
C43D C32D C33D 122.1(3) . .
N31D C32D C33D 120.0 . .
C32D C33D C34D 120.0 . .
C32D C33D H33D 120.0 . .
C34D C33D H33D 120.0 . .
C35D C34D C33D 120.0 . .
C35D C34D C39D 120.7(4) . .
C33D C34D C39D 119.3(4) . .
C35D C34D C37D 120.7(4) . .
C33D C34D C37D 119.3(4) . .
C36D C35D C34D 120.0 . .
C36D C35D H35D 120.0 . .
C34D C35D H35D 120.0 . .
C35D C36D N31D 120.0 . .
C35D C36D H36D 120.0 . .
N31D C36D H36D 120.0 . .
O38D C37D C34D 115.6(7) . .
O38D C37D H38E 108.4 . .
C34D C37D H38E 108.4 . .
O38D C37D H37F 108.4 . .
C34D C37D H37F 108.4 . .
H38E C37D H37F 107.5 . .
C37D O38D H38D 109.5 . .
O39D C39D C34D 111.9(10) . .
O39D C39D H41E 109.2 . .
C34D C39D H41E 109.2 . .
O39D C39D H41F 109.2 . .
C34D C39D H41F 109.2 . .
H41E C39D H41F 107.9 . .
C39D O39D H39H 109.5 . .
C46D N41D N42D 123.4(4) . .
C46D N41D C45D 128.2(4) . .
N42D N41D C45D 108.0 . .
C43D N42D N41D 108.0 . .
C43D N42D Cd3 112.11(19) . 2_567
N41D N42D Cd3 139.54(19) . 2_567
C32D C43D N42D 120.6(3) . .
C32D C43D C44D 131.4(3) . .
N42D C43D C44D 108.0 . .
C45D C44D C43D 108.0 . .
C45D C44D H44D 126.0 . .
C43D C44D H44D 126.0 . .
C44D C45D N41D 108.0 . .
C44D C45D H45D 126.0 . .
N41D C45D H45D 126.0 . .
N41D C46D C64D 115.3(4) . .
N41D C46D H46G 108.5 . .
C64D C46D H46G 108.5 . .
N41D C46D H46H 108.5 . .
C64D C46D H46H 108.5 . .
H46G C46D H46H 107.5 . .
C52D C51D C56D 120.0 . .
C52D C51D C26D 121.0(3) . .
C56D C51D C26D 118.9(3) . .
C51D C52D C53D 120.0 . .
C51D C52D H52D 120.0 . .
C53D C52D H52D 120.0 . .
C52D C53D C54D 120.0 . .
C52D C53D H53D 120.0 . .
C54D C53D H53D 120.0 . .
C55D C54D C53D 120.0 . .
C55D C54D H54D 120.0 . .
C53D C54D H54D 120.0 . .
C54D C55D C56D 120.0 . .
C54D C55D C64D 120.0 . .
C56D C55D C64D 120.0 . .
C61D C56D C55D 120.0 . .
C61D C56D C51D 120.0 . .
C55D C56D C51D 120.0 . .
C56D C61D C62D 120.0 . .
C56D C61D H61D 120.0 . .
C62D C61D H61D 120.0 . .
C61D C62D C63D 120.0 . .
C61D C62D H62D 120.0 . .
C63D C62D H62D 120.0 . .
C64D C63D C62D 120.0 . .
C64D C63D H63D 120.0 . .
C62D C63D H63D 120.0 . .
C63D C64D C55D 120.0 . .
C63D C64D C46D 117.9(3) . .
C55D C64D C46D 122.1(3) . .
C12E N11E C16E 120.0 . .
C12E N11E Cd1 116.22(19) . .
C16E N11E Cd1 123.79(19) . .
C23E C12E C13E 121.1(3) . .
C23E C12E N11E 118.9(3) . .
C13E C12E N11E 120.0 . .
C12E C13E C14E 120.0 . .
C12E C13E H13E 120.0 . .
C14E C13E H13E 120.0 . .
C13E C14E C15E 120.0 . .
C13E C14E C17E 119.6(4) . .
C15E C14E C17E 120.4(4) . .
C16E C15E C14E 120.0 . .
C16E C15E H15E 120.0 . .
C14E C15E H15E 120.0 . .
C15E C16E N11E 120.0 . .
C15E C16E H16E 120.0 . .
N11E C16E H16E 120.0 . .
O18E C17E C14E 110.9(5) . .
O18E C17E H17E 109.5 . .
C14E C17E H17E 109.5 . .
O18E C17E H17F 109.5 . .
C14E C17E H17F 109.5 . .
H17E C17E H17F 108.0 . .
C17E O18E H18E 109.5 . .
C26E N21E C25E 127.9(4) . .
C26E N21E N22E 122.8(4) . .
C25E N21E N22E 108.0 . .
C23E N22E N21E 108.0 . .
C23E N22E Cd1 113.1(2) . .
N21E N22E Cd1 138.9(2) . .
C12E C23E N22E 120.3(3) . .
C12E C23E C24E 131.7(3) . .
N22E C23E C24E 108.0 . .
C25E C24E C23E 108.0 . .
C25E C24E H24E 126.0 . .
C23E C24E H24E 126.0 . .
C24E C25E N21E 108.0 . .
C24E C25E H25E 126.0 . .
N21E C25E H25E 126.0 . .
N21E C26E C51E 114.0(5) . .
N21E C26E H26I 108.8 . .
C51E C26E H26I 108.8 . .
N21E C26E H26J 108.8 . .
C51E C26E H26J 108.8 . .
H26I C26E H26J 107.7 . .
C32E N31E C36E 120.0 . .
C32E N31E Cd4 115.2(3) . 2_567
C36E N31E Cd4 124.8(3) . 2_567
C45E C32E C33E 121.9(4) . .
C45E C32E N31E 118.0(4) . .
C33E C32E N31E 120.0 . .
C32E C33E C34E 120.0 . .
C32E C33E H33E 120.0 . .
C34E C33E H33E 120.0 . .
C35E C34E C33E 120.0 . .
C35E C34E C39E 122.8(7) . .
C33E C34E C39E 117.1(7) . .
C35E C34E C37E 122.8(7) . .
C33E C34E C37E 117.1(7) . .
C34E C35E C36E 120.0 . .
C34E C35E H35E 120.0 . .
C36E C35E H35E 120.0 . .
C35E C36E N31E 120.0 . .
C35E C36E H36E 120.0 . .
N31E C36E H36E 120.0 . .
O38E C37E C34E 113.9(12) . .
O38E C37E H37G 108.8 . .
C34E C37E H37G 108.8 . .
O38E C37E H37H 108.8 . .
C34E C37E H37H 108.8 . .
H37G C37E H37H 107.7 . .
C37E O38E H58E 109.5 . .
O39E C39E C34E 117.3(16) . .
O39E C39E H40G 108.0 . .
C34E C39E H40G 108.0 . .
O39E C39E H40H 108.0 . .
C34E C39E H40H 108.0 . .
H40G C39E H40H 107.2 . .
C39E O39E H39I 109.5 . .
N42E N41E C45E 108.0 . .
N42E N41E Cd4 137.0(2) . 2_567
C45E N41E Cd4 114.6(2) . 2_567
C46E N42E N41E 121.8(4) . .
C46E N42E C43E 129.8(4) . .
N41E N42E C43E 108.0 . .
N42E C43E C44E 108.0 . .
N42E C43E H43E 126.0 . .
C44E C43E H43E 126.0 . .
C45E C44E C43E 108.0 . .
C45E C44E H44E 126.0 . .
C43E C44E H44E 126.0 . .
C32E C45E N41E 120.3(4) . .
C32E C45E C44E 131.7(4) . .
N41E C45E C44E 108.0 . .
N42E C46E C64E 114.8(5) . .
N42E C46E H46I 108.6 . .
C64E C46E H46I 108.6 . .
N42E C46E H46J 108.6 . .
C64E C46E H46J 108.6 . .
H46I C46E H46J 107.5 . .
C52E C51E C56E 120.0 . .
C52E C51E C26E 118.5(3) . .
C56E C51E C26E 121.5(3) . .
C51E C52E C53E 120.0 . .
C51E C52E H52E 120.0 . .
C53E C52E H52E 120.0 . .
C54E C53E C52E 120.0 . .
C54E C53E H53E 120.0 . .
C52E C53E H53E 120.0 . .
C53E C54E C55E 120.0 . .
C53E C54E H54E 120.0 . .
C55E C54E H54E 120.0 . .
C54E C55E C56E 120.0 . .
C54E C55E C64E 120.0 . .
C56E C55E C64E 120.0 . .
C61E C56E C55E 120.0 . .
C61E C56E C51E 120.0 . .
C55E C56E C51E 120.0 . .
C56E C61E C62E 120.0 . .
C56E C61E H61E 120.0 . .
C62E C61E H61E 120.0 . .
C63E C62E C61E 120.0 . .
C63E C62E H62E 120.0 . .
C61E C62E H62E 120.0 . .
C64E C63E C62E 120.0 . .
C64E C63E H63E 120.0 . .
C62E C63E H63E 120.0 . .
C63E C64E C55E 120.0 . .
C63E C64E C46E 119.9(3) . .
C55E C64E C46E 120.1(3) . .
C12F N11F C16F 120.0 . .
C12F N11F Cd2 117.37(19) . .
C16F N11F Cd2 122.56(19) . .
C23F C12F C13F 123.1(3) . .
C23F C12F N11F 116.8(3) . .
C13F C12F N11F 120.0 . .
C14F C13F C12F 120.0 . .
C14F C13F H13F 120.0 . .
C12F C13F H13F 120.0 . .
C13F C14F C15F 120.0 . .
C13F C14F C17F 119.1(4) . .
C15F C14F C17F 120.9(4) . .
C16F C15F C14F 120.0 . .
C16F C15F H15F 120.0 . .
C14F C15F H15F 120.0 . .
C15F C16F N11F 120.0 . .
C15F C16F H16F 120.0 . .
N11F C16F H16F 120.0 . .
O18F C17F C14F 112.6(6) . .
O18F C17F H17G 109.1 . .
C14F C17F H17G 109.1 . .
O18F C17F H17H 109.1 . .
C14F C17F H17H 109.1 . .
H17G C17F H17H 107.8 . .
C17F O18F H18F 109.5 . .
C26F N21F N22F 120.7(4) . .
C26F N21F C25F 130.7(4) . .
N22F N21F C25F 108.0 . .
N21F N22F C23F 108.0 . .
N21F N22F Cd2 135.2(2) . .
C23F N22F Cd2 116.7(2) . .
C12F C23F C24F 132.6(4) . .
C12F C23F N22F 119.1(4) . .
C24F C23F N22F 108.0 . .
C25F C24F C23F 108.0 . .
C25F C24F H24F 126.0 . .
C23F C24F H24F 126.0 . .
C24F C25F N21F 108.0 . .
C24F C25F H25F 126.0 . .
N21F C25F H25F 126.0 . .
N21F C26F C51F 113.9(6) . .
N21F C26F H26K 108.8 . .
C51F C26F H26K 108.8 . .
N21F C26F H26L 108.8 . .
C51F C26F H26L 108.8 . .
H26K C26F H26L 107.7 . .
C32F N31F C36F 120.0 . .
C32F N31F Cd1 116.4(2) . .
C36F N31F Cd1 123.6(2) . .
C43F C32F N31F 117.5(4) . .
C43F C32F C33F 122.4(4) . .
N31F C32F C33F 120.0 . .
C34F C33F C32F 120.0 . .
C34F C33F H33F 120.0 . .
C32F C33F H33F 120.0 . .
C33F C34F C35F 120.0 . .
C33F C34F C37F 122.9(7) . .
C35F C34F C37F 117.1(7) . .
C34F C35F C36F 120.0 . .
C34F C35F H35F 120.0 . .
C36F C35F H35F 120.0 . .
C35F C36F N31F 120.0 . .
C35F C36F H36F 120.0 . .
N31F C36F H36F 120.0 . .
O38F C37F C34F 114.2(12) . .
O38F C37F H40F 108.7 . .
C34F C37F H40F 108.7 . .
O38F C37F H51F 108.7 . .
C34F C37F H51F 108.7 . .
H40F C37F H51F 107.6 . .
C37F O38F H38F 109.5 . .
C46F N41F N42F 123.2(4) . .
C46F N41F C45F 128.8(4) . .
N42F N41F C45F 108.0 . .
C43F N42F N41F 108.0 . .
C43F N42F Cd1 113.8(2) . .
N41F N42F Cd1 138.1(2) . .
C32F C43F N42F 119.8(4) . .
C32F C43F C44F 132.1(4) . .
N42F C43F C44F 108.0 . .
C45F C44F C43F 108.0 . .
C45F C44F H44F 126.0 . .
C43F C44F H44F 126.0 . .
C44F C45F N41F 108.0 . .
C44F C45F H45F 126.0 . .
N41F C45F H45F 126.0 . .
N41F C46F C64F 113.8(5) . .
N41F C46F H46K 108.8 . .
C64F C46F H46K 108.8 . .
N41F C46F H46L 108.8 . .
C64F C46F H46L 108.8 . .
H46K C46F H46L 107.7 . .
C52F C51F C56F 120.0 . .
C52F C51F C26F 119.7(3) . .
C56F C51F C26F 120.3(3) . .
C53F C52F C51F 120.0 . .
C53F C52F H52F 120.0 . .
C51F C52F H52F 120.0 . .
C52F C53F C54F 120.0 . .
C52F C53F H53F 120.0 . .
C54F C53F H53F 120.0 . .
C55F C54F C53F 120.0 . .
C55F C54F H54F 120.0 . .
C53F C54F H54F 120.0 . .
C54F C55F C56F 120.0 . .
C54F C55F C64F 120.0 . .
C56F C55F C64F 120.0 . .
C61F C56F C55F 120.0 . .
C61F C56F C51F 120.0 . .
C55F C56F C51F 120.0 . .
C62F C61F C56F 120.0 . .
C62F C61F H61F 120.0 . .
C56F C61F H61F 120.0 . .
C61F C62F C63F 120.0 . .
C61F C62F H62F 120.0 . .
C63F C62F H62F 120.0 . .
C64F C63F C62F 120.0 . .
C64F C63F H63F 120.0 . .
C62F C63F H63F 120.0 . .
C63F C64F C55F 120.0 . .
C63F C64F C46F 120.4(3) . .
C55F C64F C46F 119.6(3) . .
O11 N1 O12 120.3(7) . .
O11 N1 O13 121.1(7) . .
O12 N1 O13 118.4(6) . .
O22 N2 O23 122.2(7) . .
O22 N2 O21 119.0(7) . .
O23 N2 O21 118.6(6) . .
O32 N3 O33 127.4(10) . .
O32 N3 O31 120.2(9) . .
O33 N3 O31 112.3(8) . .
O41 N4 O43 119.7(9) . .
O41 N4 O42 118.6(9) . .
O43 N4 O42 121.7(9) . .
O51 N5 O53 121.2(11) . .
O51 N5 O52 118.3(10) . .
O53 N5 O52 119.7(11) . .
O61 N6 O63 120.0(12) . .
O61 N6 O62 119.9(12) . .
O63 N6 O62 118.8(12) . .
O83 N8 O81 119.5(10) . .
O83 N8 O82 117.7(10) . .
O81 N8 O82 120.3(9) . .
O71 N7 O72 116.2(11) . .
O71 N7 O73 114.1(11) . .
O72 N7 O73 116.3(11) . .
C14S N11S C13S 122.2(8) . .
C14S N11S C12S 122.4(9) . .
C13S N11S C12S 115.4(9) . .
N11S C12S H12A 109.5 . .
N11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
N11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N11S C13S H13G 109.5 . .
N11S C13S H13H 109.5 . .
H13G C13S H13H 109.5 . .
N11S C13S H13I 109.5 . .
H13G C13S H13I 109.5 . .
H13H C13S H13I 109.5 . .
O15S C14S N11S 127.2(10) . .
O15S C14S H14S 116.4 . .
N11S C14S H14S 116.4 . .
C24S N21S C22S 125.9(12) . .
C24S N21S C23S 120.6(11) . .
C22S N21S C23S 113.5(11) . .
N21S C22S H22G 109.5 . .
N21S C22S H22H 109.5 . .
H22G C22S H22H 109.5 . .
N21S C22S H22I 109.5 . .
H22G C22S H22I 109.5 . .
H22H C22S H22I 109.5 . .
N21S C23S H23A 109.5 . .
N21S C23S H23B 109.5 . .
H23A C23S H23B 109.5 . .
N21S C23S H23C 109.5 . .
H23A C23S H23C 109.5 . .
H23B C23S H23C 109.5 . .
O25S C24S N21S 124.1(11) . .
O25S C24S H24S 118.0 . .
N21S C24S H24S 118.0 . .
C34S N31S C32S 120.5(6) . .
C34S N31S C33S 122.9(7) . .
C32S N31S C33S 116.6(6) . .
N31S C32S H32A 109.5 . .
N31S C32S H32B 109.5 . .
H32A C32S H32B 109.5 . .
N31S C32S H32C 109.5 . .
H32A C32S H32C 109.5 . .
H32B C32S H32C 109.5 . .
N31S C33S H33G 109.5 . .
N31S C33S H33H 109.5 . .
H33G C33S H33H 109.5 . .
N31S C33S H33I 109.5 . .
H33G C33S H33I 109.5 . .
H33H C33S H33I 109.5 . .
O35S C34S N31S 126.0(8) . .
O35S C34S H34S 117.0 . .
N31S C34S H34S 117.0 . .
C44S N41S C42S 129(2) . .
C44S N41S C43S 118.8(18) . .
C42S N41S C43S 111(2) . .
N41S C42S H42E 109.5 . .
N41S C42S H42G 109.5 . .
H42E C42S H42G 109.5 . .
N41S C42S H42H 109.5 . .
H42E C42S H42H 109.5 . .
H42G C42S H42H 109.5 . .
N41S C43S H43A 109.5 . .
N41S C43S H43B 109.5 . .
H43A C43S H43B 109.5 . .
N41S C43S H43C 109.5 . .
H43A C43S H43C 109.5 . .
H43B C43S H43C 109.5 . .
O45S C44S N41S 124.5(19) . .
O45S C44S H44S 117.8 . .
N41S C44S H44S 117.8 . .
C54S N51S C52S 129.0(14) . .
C54S N51S C53S 120.3(13) . .
C52S N51S C53S 110.3(13) . .
O55S C54S N51S 124.1(16) . .
O55S C54S H54S 118.0 . .
N51S C54S H54S 118.0 . .
N51S C52S H52G 109.5 . .
N51S C52S H52H 109.5 . .
H52G C52S H52H 109.5 . .
N51S C52S H52I 109.5 . .
H52G C52S H52I 109.5 . .
H52H C52S H52I 109.5 . .
N51S C53S H53G 109.5 . .
N51S C53S H53H 109.5 . .
H53G C53S H53H 109.5 . .
N51S C53S H53I 109.5 . .
H53G C53S H53I 109.5 . .
H53H C53S H53I 109.5 . .
C64S N61S C63S 119.9(18) . .
C64S N61S C62S 128.2(17) . .
C63S N61S C62S 111.9(19) . .
N61S C62S H62G 109.5 . .
N61S C62S H62H 109.5 . .
H62G C62S H62H 109.5 . .
N61S C62S H62I 109.5 . .
H62G C62S H62I 109.5 . .
H62H C62S H62I 109.5 . .
N61S C63S H63G 109.5 . .
N61S C63S H63H 109.5 . .
H63G C63S H63H 109.5 . .
N61S C63S H63I 109.5 . .
H63G C63S H63I 109.5 . .
H63H C63S H63I 109.5 . .
O65S C64S N61S 127.3(17) . .
O65S C64S H64S 116.4 . .
N61S C64S H64S 116.4 . .
C74S N71S C72S 128.8(11) . .
C74S N71S C73S 114.3(11) . .
C72S N71S C73S 116.5(13) . .
N71S C72S H72A 109.5 . .
N71S C72S H72B 109.5 . .
H72A C72S H72B 109.5 . .
N71S C72S H72C 109.5 . .
H72A C72S H72C 109.5 . .
H72B C72S H72C 109.5 . .
N71S C73S H73A 109.5 . .
N71S C73S H73B 109.5 . .
H73A C73S H73B 109.5 . .
N71S C73S H73C 109.5 . .
H73A C73S H73C 109.5 . .
H73B C73S H73C 109.5 . .
O75S C74S N71S 117.0(12) . .
O75S C74S H74S 121.5 . .
N71S C74S H74S 121.5 . .
C84S N81S C83S 129(3) . .
C84S N81S C82S 116(2) . .
C83S N81S C82S 115(3) . .
N81S C82S H82A 109.5 . .
N81S C82S H82B 109.5 . .
H82A C82S H82B 109.5 . .
N81S C82S H82C 109.5 . .
H82A C82S H82C 109.5 . .
H82B C82S H82C 109.5 . .
N81S C83S H83A 109.5 . .
N81S C83S H83B 109.5 . .
H83A C83S H83B 109.5 . .
N81S C83S H83C 109.5 . .
H83A C83S H83C 109.5 . .
H83B C83S H83C 109.5 . .
N81S C84S O85S 107(3) . .
N81S C84S H84S 126.4 . .
O85S C84S H84S 126.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N31F 2.294(3) .
Cd1 N42F 2.302(3) .
Cd1 N11E 2.331(3) .
Cd1 N22D 2.339(3) .
Cd1 N22E 2.372(3) .
Cd1 N11D 2.374(3) .
Cd2 N31B 2.285(3) .
Cd2 N11C 2.300(4) .
Cd2 N22F 2.327(3) .
Cd2 N22C 2.333(3) .
Cd2 N42B 2.364(3) .
Cd2 N11F 2.376(3) .
Cd3 N31D 2.284(3) 2_567
Cd3 N11A 2.306(3) .
Cd3 N22B 2.316(3) .
Cd3 N22A 2.330(3) .
Cd3 N42D 2.354(17) 2_567
Cd3 N11B 2.397(4) .
Cd4 N31A 2.302(4) 2_567
Cd4 N42C 2.309(3) .
Cd4 N41E 2.310(3) 2_567
Cd4 N42A 2.32(5) 2_567
Cd4 N31C 2.357(3) .
Cd4 N31E 2.361(4) 2_567
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C23A 1.364(4) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A C19A 1.533(9) .
C14A C17A 1.533(9) .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A O18A 1.402(13) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
O18A H18A 0.8400 .
C19A O19A 1.408(12) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
O19A H20C 0.8400 .
N21A C26A 1.388(7) .
N21A N22A 1.4200 .
N21A C25A 1.4200 .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.532(7) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
N31A Cd4 2.302(4) 2_567
C32A C43A 1.356(5) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A C39A 1.617(15) .
C34A C37A 1.617(15) .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O38A 1.444(15) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
O38A H38A 0.8400 .
C39A O39A 1.437(15) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
O39A H40C 0.8400 .
N41A C46A 1.382(7) .
N41A C45A 1.4200 .
N41A N42A 1.4200 .
N42A C43A 1.4200 .
N42A Cd4 2.316(3) 2_567
C43A C44A 1.4200 .
C44A C45A 1.4200 .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C64A 1.535(7) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A C64A 1.3900 .
C56A C61A 1.3900 .
C61A C62A 1.3900 .
C61A H61A 0.9500 .
C62A C63A 1.3900 .
C62A H62A 0.9500 .
C63A C64A 1.3900 .
C63A H63A 0.9500 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C23B 1.308(6) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B C15B 1.3900 .
C14B C17B 1.618(15) .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B O18B 1.337(12) .
C17B H17Y 0.9900 .
C17B H17Z 0.9900 .
O18B H18B 0.8400 .
N21B C26B 1.371(9) .
N21B N22B 1.4200 .
N21B C25B 1.4200 .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C24B C25B 1.4200 .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.528(9) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
C32B C43B 1.352(5) .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B C35B 1.3900 .
C34B C39B 1.498(10) .
C34B C37B 1.498(10) .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C37B O38B 1.412(12) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
O38B H38B 0.8400 .
C39B O39B 1.480(13) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
O39B H40E 0.8400 .
N41B C46B 1.390(8) .
N41B N42B 1.4200 .
N41B C45B 1.4200 .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C44B C45B 1.4200 .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B C64B 1.514(7) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B C64B 1.3900 .
C56B C61B 1.3900 .
C61B C62B 1.3900 .
C61B H61B 0.9500 .
C62B C63B 1.3900 .
C62B H62B 0.9500 .
C63B C64B 1.3900 .
C63B H63B 0.9500 .
N11C C12C 1.3900 .
N11C C16C 1.3900 .
C12C C23C 1.345(5) .
C12C C13C 1.3900 .
C13C C14C 1.3900 .
C13C H13C 0.9500 .
C14C C15C 1.3900 .
C14C C19C 1.500(10) .
C14C C17C 1.500(10) .
C15C C16C 1.3900 .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
C17C O18C 1.379(11) .
C17C H17C 0.9900 .
C17C H17D 0.9900 .
O18C H28C 0.8400 .
C19C O19C 1.371(14) .
C19C H19C 0.9900 .
C19C H19D 0.9900 .
O19C H19E 0.8400 .
N21C C26C 1.383(8) .
N21C N22C 1.4200 .
N21C C25C 1.4200 .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C24C C25C 1.4200 .
C24C H24C 0.9500 .
C25C H25C 0.9500 .
C26C C51C 1.520(7) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C32C 1.3900 .
N31C C36C 1.3900 .
C32C C43C 1.350(5) .
C32C C33C 1.3900 .
C33C C34C 1.3900 .
C33C H33C 0.9500 .
C34C C35C 1.3900 .
C34C C39C 1.517(9) .
C34C C37C 1.517(9) .
C35C C36C 1.3900 .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
C37C O38C 1.412(13) .
C37C H37E 0.9900 .
C37C H47F 0.9900 .
O38C H38C 0.8400 .
C39C O39C 1.387(12) .
C39C H39E 0.9900 .
C39C H39F 0.9900 .
O39C H39G 0.8400 .
N41C C46C 1.371(7) .
N41C C45C 1.4200 .
N41C N42C 1.4200 .
N42C C43C 1.4200 .
C43C C44C 1.4200 .
C44C C45C 1.4200 .
C44C H44C 0.9500 .
C45C H45C 0.9500 .
C46C C64C 1.523(7) .
C46C H46E 0.9900 .
C46C H46F 0.9900 .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C C53C 1.3900 .
C52C H52C 0.9500 .
C53C C54C 1.3900 .
C53C H53C 0.9500 .
C54C C55C 1.3900 .
C54C H54C 0.9500 .
C55C C56C 1.3900 .
C55C C64C 1.3900 .
C56C C61C 1.3900 .
C61C C62C 1.3900 .
C61C H61C 0.9500 .
C62C C63C 1.3900 .
C62C H62C 0.9500 .
C63C C64C 1.3900 .
C63C H63C 0.9500 .
N11D C12D 1.3900 .
N11D C16D 1.3900 .
C12D C23D 1.338(4) .
C12D C13D 1.3900 .
C13D C14D 1.3900 .
C13D H13D 0.9500 .
C14D C15D 1.3900 .
C14D C17D 1.552(8) .
C15D C16D 1.3900 .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
C17D O18D 1.389(10) .
C17D H18C 0.9900 .
C17D H47D 0.9900 .
O18D H18D 0.8400 .
N21D C26D 1.376(7) .
N21D C25D 1.4200 .
N21D N22D 1.4200 .
N22D C23D 1.4200 .
C23D C24D 1.4200 .
C24D C25D 1.4200 .
C24D H24D 0.9500 .
C25D H25D 0.9500 .
C26D C51D 1.529(7) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
N31D C32D 1.3900 .
N31D C36D 1.3900 .
N31D Cd3 2.284(3) 2_567
C32D C43D 1.344(4) .
C32D C33D 1.3900 .
C33D C34D 1.3900 .
C33D H33D 0.9500 .
C34D C35D 1.3900 .
C34D C39D 1.515(8) .
C34D C37D 1.515(8) .
C35D C36D 1.3900 .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
C37D O38D 1.383(9) .
C37D H38E 0.9900 .
C37D H37F 0.9900 .
O38D H38D 0.8400 .
C39D O39D 1.394(14) .
C39D H41E 0.9900 .
C39D H41F 0.9900 .
O39D H39H 0.8400 .
N41D C46D 1.361(7) .
N41D N42D 1.4200 .
N41D C45D 1.4200 .
N42D C43D 1.4200 .
N42D Cd3 2.355(3) 2_567
C43D C44D 1.4200 .
C44D C45D 1.4200 .
C44D H44D 0.9500 .
C45D H45D 0.9500 .
C46D C64D 1.530(7) .
C46D H46G 0.9900 .
C46D H46H 0.9900 .
C51D C52D 1.3900 .
C51D C56D 1.3900 .
C52D C53D 1.3900 .
C52D H52D 0.9500 .
C53D C54D 1.3900 .
C53D H53D 0.9500 .
C54D C55D 1.3900 .
C54D H54D 0.9500 .
C55D C56D 1.3900 .
C55D C64D 1.3900 .
C56D C61D 1.3900 .
C61D C62D 1.3900 .
C61D H61D 0.9500 .
C62D C63D 1.3900 .
C62D H62D 0.9500 .
C63D C64D 1.3900 .
C63D H63D 0.9500 .
N11E C12E 1.3900 .
N11E C16E 1.3900 .
C12E C23E 1.360(4) .
C12E C13E 1.3900 .
C13E C14E 1.3900 .
C13E H13E 0.9500 .
C14E C15E 1.3900 .
C14E C17E 1.511(7) .
C15E C16E 1.3900 .
C15E H15E 0.9500 .
C16E H16E 0.9500 .
C17E O18E 1.393(8) .
C17E H17E 0.9900 .
C17E H17F 0.9900 .
O18E H18E 0.8400 .
N21E C26E 1.373(7) .
N21E C25E 1.4200 .
N21E N22E 1.4200 .
N22E C23E 1.4200 .
C23E C24E 1.4200 .
C24E C25E 1.4200 .
C24E H24E 0.9500 .
C25E H25E 0.9500 .
C26E C51E 1.532(7) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
N31E C32E 1.3900 .
N31E C36E 1.3900 .
N31E Cd4 2.360(4) 2_567
C32E C45E 1.356(5) .
C32E C33E 1.3900 .
C33E C34E 1.3900 .
C33E H33E 0.9500 .
C34E C35E 1.3900 .
C34E C39E 1.518(12) .
C34E C37E 1.518(12) .
C35E C36E 1.3900 .
C35E H35E 0.9500 .
C36E H36E 0.9500 .
C37E O38E 1.366(13) .
C37E H37G 0.9900 .
C37E H37H 0.9900 .
O38E H58E 0.8400 .
C39E O39E 1.378(15) .
C39E H40G 0.9900 .
C39E H40H 0.9900 .
O39E H39I 0.8400 .
N41E N42E 1.4200 .
N41E C45E 1.4200 .
N41E Cd4 2.310(3) 2_567
N42E C46E 1.355(7) .
N42E C43E 1.4200 .
C43E C44E 1.4200 .
C43E H43E 0.9500 .
C44E C45E 1.4200 .
C44E H44E 0.9500 .
C46E C64E 1.538(7) .
C46E H46I 0.9900 .
C46E H46J 0.9900 .
C51E C52E 1.3900 .
C51E C56E 1.3900 .
C52E C53E 1.3900 .
C52E H52E 0.9500 .
C53E C54E 1.3900 .
C53E H53E 0.9500 .
C54E C55E 1.3900 .
C54E H54E 0.9500 .
C55E C56E 1.3900 .
C55E C64E 1.3900 .
C56E C61E 1.3900 .
C61E C62E 1.3900 .
C61E H61E 0.9500 .
C62E C63E 1.3900 .
C62E H62E 0.9500 .
C63E C64E 1.3900 .
C63E H63E 0.9500 .
N11F C12F 1.3900 .
N11F C16F 1.3900 .
C12F C23F 1.353(4) .
C12F C13F 1.3900 .
C13F C14F 1.3900 .
C13F H13F 0.9500 .
C14F C15F 1.3900 .
C14F C17F 1.524(8) .
C15F C16F 1.3900 .
C15F H15F 0.9500 .
C16F H16F 0.9500 .
C17F O18F 1.401(10) .
C17F H17G 0.9900 .
C17F H17H 0.9900 .
O18F H18F 0.8400 .
N21F C26F 1.382(8) .
N21F N22F 1.4200 .
N21F C25F 1.4200 .
N22F C23F 1.4200 .
C23F C24F 1.4200 .
C24F C25F 1.4200 .
C24F H24F 0.9500 .
C25F H25F 0.9500 .
C26F C51F 1.537(9) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
N31F C32F 1.3900 .
N31F C36F 1.3900 .
C32F C43F 1.359(5) .
C32F C33F 1.3900 .
C33F C34F 1.3900 .
C33F H33F 0.9500 .
C34F C35F 1.3900 .
C34F C37F 1.505(11) .
C35F C36F 1.3900 .
C35F H35F 0.9500 .
C36F H36F 0.9500 .
C37F O38F 1.411(17) .
C37F H40F 0.9900 .
C37F H51F 0.9900 .
O38F H38F 0.8400 .
N41F C46F 1.395(8) .
N41F N42F 1.4200 .
N41F C45F 1.4200 .
N42F C43F 1.4200 .
C43F C44F 1.4200 .
C44F C45F 1.4200 .
C44F H44F 0.9500 .
C45F H45F 0.9500 .
C46F C64F 1.543(7) .
C46F H46K 0.9900 .
C46F H46L 0.9900 .
C51F C52F 1.3900 .
C51F C56F 1.3900 .
C52F C53F 1.3900 .
C52F H52F 0.9500 .
C53F C54F 1.3900 .
C53F H53F 0.9500 .
C54F C55F 1.3900 .
C54F H54F 0.9500 .
C55F C56F 1.3900 .
C55F C64F 1.3900 .
C56F C61F 1.3900 .
C61F C62F 1.3900 .
C61F H61F 0.9500 .
C62F C63F 1.3900 .
C62F H62F 0.9500 .
C63F C64F 1.3900 .
C63F H63F 0.9500 .
N1 O11 1.217(7) .
N1 O12 1.220(7) .
N1 O13 1.249(7) .
N2 O22 1.211(7) .
N2 O23 1.223(7) .
N2 O21 1.228(7) .
N3 O32 1.157(9) .
N3 O33 1.184(8) .
N3 O31 1.281(9) .
N4 O41 1.211(9) .
N4 O43 1.213(9) .
N4 O42 1.247(9) .
N5 O51 1.188(10) .
N5 O53 1.202(11) .
N5 O52 1.225(11) .
N6 O61 1.242(9) .
N6 O63 1.243(9) .
N6 O62 1.247(10) .
N8 O83 1.242(8) .
N8 O81 1.244(8) .
N8 O82 1.247(8) .
N7 O71 1.256(9) .
N7 O72 1.264(9) .
N7 O73 1.266(9) .
N11S C14S 1.368(10) .
N11S C13S 1.428(9) .
N11S C12S 1.443(10) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C13S H13G 0.9800 .
C13S H13H 0.9800 .
C13S H13I 0.9800 .
C14S O15S 1.180(10) .
C14S H14S 0.9500 .
N21S C24S 1.357(10) .
N21S C22S 1.395(11) .
N21S C23S 1.483(12) .
C22S H22G 0.9800 .
C22S H22H 0.9800 .
C22S H22I 0.9800 .
C23S H23A 0.9800 .
C23S H23B 0.9800 .
C23S H23C 0.9800 .
C24S O25S 1.223(11) .
C24S H24S 0.9500 .
N31S C34S 1.340(9) .
N31S C32S 1.433(8) .
N31S C33S 1.436(8) .
C32S H32A 0.9800 .
C32S H32B 0.9800 .
C32S H32C 0.9800 .
C33S H33G 0.9800 .
C33S H33H 0.9800 .
C33S H33I 0.9800 .
C34S O35S 1.213(8) .
C34S H34S 0.9500 .
N41S C44S 1.343(14) .
N41S C42S 1.425(15) .
N41S C43S 1.439(14) .
C42S H42E 0.9800 .
C42S H42G 0.9800 .
C42S H42H 0.9800 .
C43S H43A 0.9800 .
C43S H43B 0.9800 .
C43S H43C 0.9800 .
C44S O45S 1.166(13) .
C44S H44S 0.9500 .
N51S C54S 1.393(12) .
N51S C52S 1.447(13) .
N51S C53S 1.452(13) .
C54S O55S 1.216(12) .
C54S H54S 0.9500 .
C52S H52G 0.9800 .
C52S H52H 0.9800 .
C52S H52I 0.9800 .
C53S H53G 0.9800 .
C53S H53H 0.9800 .
C53S H53I 0.9800 .
N61S C64S 1.363(13) .
N61S C63S 1.450(15) .
N61S C62S 1.490(15) .
C62S H62G 0.9800 .
C62S H62H 0.9800 .
C62S H62I 0.9800 .
C63S H63G 0.9800 .
C63S H63H 0.9800 .
C63S H63I 0.9800 .
C64S O65S 1.135(12) .
C64S H64S 0.9500 .
N71S C74S 1.397(11) .
N71S C72S 1.438(12) .
N71S C73S 1.458(13) .
C72S H72A 0.9800 .
C72S H72B 0.9800 .
C72S H72C 0.9800 .
C73S H73A 0.9800 .
C73S H73B 0.9800 .
C73S H73C 0.9800 .
C74S O75S 1.173(10) .
C74S H74S 0.9500 .
N81S C84S 1.28(3) .
N81S C83S 1.40(4) .
N81S C82S 1.44(3) .
C82S H82A 0.9800 .
C82S H82B 0.9800 .
C82S H82C 0.9800 .
C83S H83A 0.9800 .
C83S H83B 0.9800 .
C83S H83C 0.9800 .
C84S O85S 1.32(3) .
C84S H84S 0.9500 .
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_4
C16A N11A C12A C23A 179.9(4) . .
Cd3 N11A C12A C23A -2.0(4) . .
C16A N11A C12A C13A 0.0 . .
Cd3 N11A C12A C13A 178.0(3) . .
C23A C12A C13A C14A -179.9(5) . .
N11A C12A C13A C14A 0.0 . .
C12A C13A C14A C15A 0.0 . .
C12A C13A C14A C19A -179.8(6) . .
C12A C13A C14A C17A -179.8(6) . .
C13A C14A C15A C16A 0.0 . .
C19A C14A C15A C16A 179.8(6) . .
C17A C14A C15A C16A 179.8(6) . .
C14A C15A C16A N11A 0.0 . .
C12A N11A C16A C15A 0.0 . .
Cd3 N11A C16A C15A -177.9(3) . .
C15A C14A C17A O18A 6.2(15) . .
C13A C14A C17A O18A -174.0(14) . .
C15A C14A C19A O19A -28.4(14) . .
C13A C14A C19A O19A 151.4(13) . .
C26A N21A N22A C23A 174.5(5) . .
C25A N21A N22A C23A 0.0 . .
C26A N21A N22A Cd3 -15.1(6) . .
C25A N21A N22A Cd3 170.5(4) . .
C13A C12A C23A N22A 179.3(3) . .
N11A C12A C23A N22A -0.6(5) . .
C13A C12A C23A C24A -6.2(6) . .
N11A C12A C23A C24A 173.8(3) . .
N21A N22A C23A C12A 175.7(5) . .
Cd3 N22A C23A C12A 2.9(4) . .
N21A N22A C23A C24A 0.0 . .
Cd3 N22A C23A C24A -172.9(3) . .
C12A C23A C24A C25A -174.9(6) . .
N22A C23A C24A C25A 0.0 . .
C23A C24A C25A N21A 0.0 . .
C26A N21A C25A C24A -173.9(6) . .
N22A N21A C25A C24A 0.0 . .
N22A N21A C26A C51A -74.8(6) . .
C25A N21A C26A C51A 98.3(6) . .
C36A N31A C32A C43A 179.4(6) . .
Cd4 N31A C32A C43A 0.5(6) 2_567 .
C36A N31A C32A C33A 0.0 . .
Cd4 N31A C32A C33A -178.8(4) 2_567 .
C43A C32A C33A C34A -179.3(6) . .
N31A C32A C33A C34A 0.0 . .
C32A C33A C34A C35A 0.0 . .
C32A C33A C34A C39A 178.0(10) . .
C32A C33A C34A C37A 178.0(10) . .
C33A C34A C35A C36A 0.0 . .
C39A C34A C35A C36A -177.8(10) . .
C37A C34A C35A C36A -177.8(10) . .
C34A C35A C36A N31A 0.0 . .
C32A N31A C36A C35A 0.0 . .
Cd4 N31A C36A C35A 178.7(4) 2_567 .
C35A C34A C37A O38A 24.9(19) . .
C33A C34A C37A O38A -153.0(14) . .
C35A C34A C39A O39A -30(2) . .
C33A C34A C39A O39A 151.8(16) . .
C46A N41A N42A C43A -176.1(5) . .
C45A N41A N42A C43A 0.0 . .
C46A N41A N42A Cd4 -2.5(6) . 2_567
C45A N41A N42A Cd4 173.7(4) . 2_567
N31A C32A C43A C44A 176.7(4) . .
C33A C32A C43A C44A -4.0(7) . .
N31A C32A C43A N42A -3.8(7) . .
C33A C32A C43A N42A 175.6(4) . .
N41A N42A C43A C32A -179.7(6) . .
Cd4 N42A C43A C32A 5.0(5) 2_567 .
N41A N42A C43A C44A 0.0 . .
Cd4 N42A C43A C44A -175.3(3) 2_567 .
C32A C43A C44A C45A 179.6(7) . .
N42A C43A C44A C45A 0.0 . .
C46A N41A C45A C44A 175.8(6) . .
N42A N41A C45A C44A 0.0 . .
C43A C44A C45A N41A 0.0 . .
C45A N41A C46A C64A -90.7(6) . .
N42A N41A C46A C64A 84.6(6) . .
N21A C26A C51A C52A -4.6(6) . .
N21A C26A C51A C56A -179.8(4) . .
C56A C51A C52A C53A 0.0 . .
C26A C51A C52A C53A -175.3(4) . .
C51A C52A C53A C54A 0.0 . .
C52A C53A C54A C55A 0.0 . .
C53A C54A C55A C56A 0.0 . .
C53A C54A C55A C64A 180.0 . .
C54A C55A C56A C61A 180.0 . .
C64A C55A C56A C61A 0.0 . .
C54A C55A C56A C51A 0.0 . .
C64A C55A C56A C51A 180.0 . .
C52A C51A C56A C61A 180.0 . .
C26A C51A C56A C61A -4.8(4) . .
C52A C51A C56A C55A 0.0 . .
C26A C51A C56A C55A 175.2(4) . .
C55A C56A C61A C62A 0.0 . .
C51A C56A C61A C62A 180.0 . .
C56A C61A C62A C63A 0.0 . .
C61A C62A C63A C64A 0.0 . .
C62A C63A C64A C55A 0.0 . .
C62A C63A C64A C46A -174.5(4) . .
C54A C55A C64A C63A 180.0 . .
C56A C55A C64A C63A 0.0 . .
C54A C55A C64A C46A -5.4(4) . .
C56A C55A C64A C46A 174.6(4) . .
N41A C46A C64A C63A 8.2(6) . .
N41A C46A C64A C55A -166.3(4) . .
C16B N11B C12B C23B 177.7(7) . .
Cd3 N11B C12B C23B -10.0(7) . .
C16B N11B C12B C13B 0.0 . .
Cd3 N11B C12B C13B 172.4(4) . .
C23B C12B C13B C14B -177.5(8) . .
N11B C12B C13B C14B 0.0 . .
C12B C13B C14B C15B 0.0 . .
C12B C13B C14B C17B -175.8(10) . .
C13B C14B C15B C16B 0.0 . .
C17B C14B C15B C16B 174.7(12) . .
C14B C15B C16B N11B 0.0 . .
C12B N11B C16B C15B 0.0 . .
Cd3 N11B C16B C15B -171.7(5) . .
C13B C14B C17B O18B 176.2(11) . .
C15B C14B C17B O18B 1.1(19) . .
C26B N21B N22B C23B 175.2(8) . .
C25B N21B N22B C23B 0.0 . .
C26B N21B N22B Cd3 3.4(9) . .
C25B N21B N22B Cd3 -171.8(6) . .
N11B C12B C23B N22B 14.4(9) . .
C13B C12B C23B N22B -168.0(5) . .
N11B C12B C23B C24B -172.3(5) . .
C13B C12B C23B C24B 5.3(10) . .
N21B N22B C23B C12B 174.7(8) . .
Cd3 N22B C23B C12B -11.6(8) . .
N21B N22B C23B C24B 0.0 . .
Cd3 N22B C23B C24B 173.6(5) . .
C12B C23B C24B C25B -173.9(9) . .
N22B C23B C24B C25B 0.0 . .
C26B N21B C25B C24B -174.7(9) . .
N22B N21B C25B C24B 0.0 . .
C23B C24B C25B N21B 0.0 . .
N22B N21B C26B C51B -82.6(8) . .
C25B N21B C26B C51B 91.5(8) . .
C36B N31B C32B C43B 177.3(5) . .
Cd2 N31B C32B C43B 0.6(4) . .
C36B N31B C32B C33B 0.0 . .
Cd2 N31B C32B C33B -176.8(3) . .
C43B C32B C33B C34B -177.3(5) . .
N31B C32B C33B C34B 0.0 . .
C32B C33B C34B C35B 0.0 . .
C32B C33B C34B C39B -179.6(6) . .
C32B C33B C34B C37B -179.6(6) . .
C33B C34B C35B C36B 0.0 . .
C39B C34B C35B C36B 179.6(7) . .
C37B C34B C35B C36B 179.6(7) . .
C34B C35B C36B N31B 0.0 . .
C32B N31B C36B C35B 0.0 . .
Cd2 N31B C36B C35B 176.6(3) . .
C33B C34B C37B O38B -146.8(10) . .
C35B C34B C37B O38B 33.6(12) . .
C33B C34B C39B O39B 30.7(12) . .
C35B C34B C39B O39B -149.0(9) . .
C46B N41B N42B C43B -172.3(5) . .
C45B N41B N42B C43B 0.0 . .
C46B N41B N42B Cd2 3.3(6) . .
C45B N41B N42B Cd2 175.6(4) . .
N31B C32B C43B C44B 178.8(3) . .
C33B C32B C43B C44B -3.9(6) . .
N31B C32B C43B N42B -4.1(5) . .
C33B C32B C43B N42B 173.1(3) . .
N41B N42B C43B C32B -177.7(5) . .
Cd2 N42B C43B C32B 5.4(4) . .
N41B N42B C43B C44B 0.0 . .
Cd2 N42B C43B C44B -176.9(3) . .
C32B C43B C44B C45B 177.3(6) . .
N42B C43B C44B C45B 0.0 . .
C46B N41B C45B C44B 171.7(5) . .
N42B N41B C45B C44B 0.0 . .
C43B C44B C45B N41B 0.0 . .
N42B N41B C46B C64B 82.3(6) . .
C45B N41B C46B C64B -88.3(6) . .
N21B C26B C51B C52B -12.8(7) . .
N21B C26B C51B C56B 170.6(4) . .
C56B C51B C52B C53B 0.0 . .
C26B C51B C52B C53B -176.6(4) . .
C51B C52B C53B C54B 0.0 . .
C52B C53B C54B C55B 0.0 . .
C53B C54B C55B C56B 0.0 . .
C53B C54B C55B C64B 180.0 . .
C54B C55B C56B C61B 180.0 . .
C64B C55B C56B C61B 0.0 . .
C54B C55B C56B C51B 0.0 . .
C64B C55B C56B C51B 180.0 . .
C52B C51B C56B C61B 180.0 . .
C26B C51B C56B C61B -3.4(4) . .
C52B C51B C56B C55B 0.0 . .
C26B C51B C56B C55B 176.6(4) . .
C55B C56B C61B C62B 0.0 . .
C51B C56B C61B C62B 180.0 . .
C56B C61B C62B C63B 0.0 . .
C61B C62B C63B C64B 0.0 . .
C62B C63B C64B C55B 0.0 . .
C62B C63B C64B C46B -178.0(4) . .
C54B C55B C64B C63B 180.0 . .
C56B C55B C64B C63B 0.0 . .
C54B C55B C64B C46B -2.1(4) . .
C56B C55B C64B C46B 177.9(4) . .
N41B C46B C64B C63B -4.6(6) . .
N41B C46B C64B C55B 177.4(3) . .
C16C N11C C12C C23C 179.9(4) . .
Cd2 N11C C12C C23C 1.0(4) . .
C16C N11C C12C C13C 0.0 . .
Cd2 N11C C12C C13C -178.9(3) . .
C23C C12C C13C C14C -179.9(5) . .
N11C C12C C13C C14C 0.0 . .
C12C C13C C14C C15C 0.0 . .
C12C C13C C14C C19C 178.6(6) . .
C12C C13C C14C C17C 178.6(6) . .
C13C C14C C15C C16C 0.0 . .
C19C C14C C15C C16C -178.6(7) . .
C17C C14C C15C C16C -178.6(7) . .
C14C C15C C16C N11C 0.0 . .
C12C N11C C16C C15C 0.0 . .
Cd2 N11C C16C C15C 178.9(3) . .
C15C C14C C17C O18C 127.0(9) . .
C13C C14C C17C O18C -51.6(12) . .
C15C C14C C19C O19C 22.4(15) . .
C13C C14C C19C O19C -156.2(13) . .
C26C N21C N22C C23C -173.8(5) . .
C25C N21C N22C C23C 0.0 . .
C26C N21C N22C Cd2 -4.8(6) . .
C25C N21C N22C Cd2 169.1(4) . .
C13C C12C C23C N22C 172.4(3) . .
N11C C12C C23C N22C -7.5(5) . .
C13C C12C C23C C24C -4.9(6) . .
N11C C12C C23C C24C 175.2(3) . .
N21C N22C C23C C12C -177.9(5) . .
Cd2 N22C C23C C12C 9.9(4) . .
N21C N22C C23C C24C 0.0 . .
Cd2 N22C C23C C24C -172.3(3) . .
C12C C23C C24C C25C 177.6(5) . .
N22C C23C C24C C25C 0.0 . .
C23C C24C C25C N21C 0.0 . .
C26C N21C C25C C24C 172.9(5) . .
N22C N21C C25C C24C 0.0 . .
N22C N21C C26C C51C 84.5(6) . .
C25C N21C C26C C51C -87.7(6) . .
C36C N31C C32C C43C -175.4(5) . .
Cd4 N31C C32C C43C -0.8(4) . .
C36C N31C C32C C33C 0.0 . .
Cd4 N31C C32C C33C 174.5(3) . .
C43C C32C C33C C34C 175.1(5) . .
N31C C32C C33C C34C 0.0 . .
C32C C33C C34C C35C 0.0 . .
C32C C33C C34C C39C -178.1(7) . .
C32C C33C C34C C37C -178.1(7) . .
C33C C34C C35C C36C 0.0 . .
C39C C34C C35C C36C 178.0(7) . .
C37C C34C C35C C36C 178.0(7) . .
C34C C35C C36C N31C 0.0 . .
C32C N31C C36C C35C 0.0 . .
Cd4 N31C C36C C35C -174.1(4) . .
C33C C34C C37C O38C 147.8(14) . .
C35C C34C C37C O38C -30.3(16) . .
C33C C34C C39C O39C -166.2(12) . .
C35C C34C C39C O39C 15.7(15) . .
C46C N41C N42C C43C 176.8(5) . .
C45C N41C N42C C43C 0.0 . .
C46C N41C N42C Cd4 7.2(6) . .
C45C N41C N42C Cd4 -169.7(4) . .
C33C C32C C43C N42C -166.4(3) . .
N31C C32C C43C N42C 8.9(5) . .
C33C C32C C43C C44C 7.7(6) . .
N31C C32C C43C C44C -177.0(3) . .
N41C N42C C43C C32C 175.4(5) . .
Cd4 N42C C43C C32C -12.4(5) . .
N41C N42C C43C C44C 0.0 . .
Cd4 N42C C43C C44C 172.3(3) . .
C32C C43C C44C C45C -174.7(6) . .
N42C C43C C44C C45C 0.0 . .
C46C N41C C45C C44C -176.5(6) . .
N42C N41C C45C C44C 0.0 . .
C43C C44C C45C N41C 0.0 . .
C45C N41C C46C C64C 93.8(6) . .
N42C N41C C46C C64C -82.3(6) . .
N21C C26C C51C C52C 7.1(7) . .
N21C C26C C51C C56C -176.2(4) . .
C56C C51C C52C C53C 0.0 . .
C26C C51C C52C C53C 176.8(4) . .
C51C C52C C53C C54C 0.0 . .
C52C C53C C54C C55C 0.0 . .
C53C C54C C55C C56C 0.0 . .
C53C C54C C55C C64C 180.0 . .
C54C C55C C56C C61C 180.0 . .
C64C C55C C56C C61C 0.0 . .
C54C C55C C56C C51C 0.0 . .
C64C C55C C56C C51C 180.0 . .
C52C C51C C56C C61C 180.0 . .
C26C C51C C56C C61C 3.4(4) . .
C52C C51C C56C C55C 0.0 . .
C26C C51C C56C C55C -176.6(4) . .
C55C C56C C61C C62C 0.0 . .
C51C C56C C61C C62C 180.0 . .
C56C C61C C62C C63C 0.0 . .
C61C C62C C63C C64C 0.0 . .
C62C C63C C64C C55C 0.0 . .
C62C C63C C64C C46C 176.7(4) . .
C56C C55C C64C C63C 0.0 . .
C54C C55C C64C C63C 180.0 . .
C56C C55C C64C C46C -176.7(4) . .
C54C C55C C64C C46C 3.3(4) . .
N41C C46C C64C C63C -4.4(7) . .
N41C C46C C64C C55C 172.3(4) . .
C16D N11D C12D C23D -178.7(5) . .
Cd1 N11D C12D C23D -8.8(4) . .
C16D N11D C12D C13D 0.0 . .
Cd1 N11D C12D C13D 169.9(3) . .
C23D C12D C13D C14D 178.6(5) . .
N11D C12D C13D C14D 0.0 . .
C12D C13D C14D C15D 0.0 . .
C12D C13D C14D C17D -177.5(6) . .
C13D C14D C15D C16D 0.0 . .
C17D C14D C15D C16D 177.4(6) . .
C14D C15D C16D N11D 0.0 . .
C12D N11D C16D C15D 0.0 . .
Cd1 N11D C16D C15D -169.2(3) . .
C13D C14D C17D O18D -143.2(6) . .
C15D C14D C17D O18D 39.4(9) . .
C26D N21D N22D C23D 176.6(5) . .
C25D N21D N22D C23D 0.0 . .
C26D N21D N22D Cd1 4.2(6) . .
C25D N21D N22D Cd1 -172.3(4) . .
N11D C12D C23D C24D -171.2(4) . .
C13D C12D C23D C24D 10.2(6) . .
N11D C12D C23D N22D 10.9(6) . .
C13D C12D C23D N22D -167.8(3) . .
N21D N22D C23D C12D 178.4(5) . .
Cd1 N22D C23D C12D -7.4(5) . .
N21D N22D C23D C24D 0.0 . .
Cd1 N22D C23D C24D 174.1(3) . .
C12D C23D C24D C25D -178.2(6) . .
N22D C23D C24D C25D 0.0 . .
C26D N21D C25D C24D -176.2(6) . .
N22D N21D C25D C24D 0.0 . .
C23D C24D C25D N21D 0.0 . .
C25D N21D C26D C51D 93.3(6) . .
N22D N21D C26D C51D -82.4(6) . .
C36D N31D C32D C43D 179.5(4) . .
Cd3 N31D C32D C43D 2.5(4) 2_567 .
C36D N31D C32D C33D 0.0 . .
Cd3 N31D C32D C33D -177.0(3) 2_567 .
C43D C32D C33D C34D -179.5(4) . .
N31D C32D C33D C34D 0.0 . .
C32D C33D C34D C35D 0.0 . .
C32D C33D C34D C39D -179.5(5) . .
C32D C33D C34D C37D -179.5(5) . .
C33D C34D C35D C36D 0.0 . .
C39D C34D C35D C36D 179.5(5) . .
C37D C34D C35D C36D 179.5(5) . .
C34D C35D C36D N31D 0.0 . .
C32D N31D C36D C35D 0.0 . .
Cd3 N31D C36D C35D 176.8(3) 2_567 .
C35D C34D C37D O38D 19.8(10) . .
C33D C34D C37D O38D -160.7(7) . .
C35D C34D C39D O39D 120.1(11) . .
C33D C34D C39D O39D -60.4(12) . .
C46D N41D N42D C43D -173.7(5) . .
C45D N41D N42D C43D 0.0 . .
C46D N41D N42D Cd3 -1.5(6) . 2_567
C45D N41D N42D Cd3 172.2(4) . 2_567
N31D C32D C43D N42D -7.4(5) . .
C33D C32D C43D N42D 172.2(3) . .
N31D C32D C43D C44D 176.0(3) . .
C33D C32D C43D C44D -4.5(6) . .
N41D N42D C43D C32D -177.3(4) . .
Cd3 N42D C43D C32D 8.1(4) 2_567 .
N41D N42D C43D C44D 0.0 . .
Cd3 N42D C43D C44D -174.5(3) 2_567 .
C32D C43D C44D C45D 176.9(5) . .
N42D C43D C44D C45D 0.0 . .
C43D C44D C45D N41D 0.0 . .
C46D N41D C45D C44D 173.3(5) . .
N42D N41D C45D C44D 0.0 . .
N42D N41D C46D C64D 82.6(6) . .
C45D N41D C46D C64D -89.7(6) . .
N21D C26D C51D C52D -2.0(6) . .
N21D C26D C51D C56D 179.9(4) . .
C56D C51D C52D C53D 0.0 . .
C26D C51D C52D C53D -178.0(4) . .
C51D C52D C53D C54D 0.0 . .
C52D C53D C54D C55D 0.0 . .
C53D C54D C55D C56D 0.0 . .
C53D C54D C55D C64D 180.0 . .
C54D C55D C56D C61D 180.0 . .
C64D C55D C56D C61D 0.0 . .
C54D C55D C56D C51D 0.0 . .
C64D C55D C56D C51D 180.0 . .
C52D C51D C56D C61D 180.0 . .
C26D C51D C56D C61D -2.0(4) . .
C52D C51D C56D C55D 0.0 . .
C26D C51D C56D C55D 178.0(4) . .
C55D C56D C61D C62D 0.0 . .
C51D C56D C61D C62D 180.0 . .
C56D C61D C62D C63D 0.0 . .
C61D C62D C63D C64D 0.0 . .
C62D C63D C64D C55D 0.0 . .
C62D C63D C64D C46D 180.0(4) . .
C54D C55D C64D C63D 180.0 . .
C56D C55D C64D C63D 0.0 . .
C54D C55D C64D C46D 0.0(4) . .
C56D C55D C64D C46D -180.0(4) . .
N41D C46D C64D C63D 1.7(6) . .
N41D C46D C64D C55D -178.4(3) . .
C16E N11E C12E C23E -178.1(4) . .
Cd1 N11E C12E C23E 2.0(3) . .
C16E N11E C12E C13E 0.0 . .
Cd1 N11E C12E C13E -179.9(2) . .
C23E C12E C13E C14E 178.1(4) . .
N11E C12E C13E C14E 0.0 . .
C12E C13E C14E C15E 0.0 . .
C12E C13E C14E C17E -179.3(4) . .
C13E C14E C15E C16E 0.0 . .
C17E C14E C15E C16E 179.3(4) . .
C14E C15E C16E N11E 0.0 . .
C12E N11E C16E C15E 0.0 . .
Cd1 N11E C16E C15E 179.9(2) . .
C13E C14E C17E O18E -8.3(7) . .
C15E C14E C17E O18E 172.4(4) . .
C26E N21E N22E C23E 167.9(5) . .
C25E N21E N22E C23E 0.0 . .
C26E N21E N22E Cd1 -13.0(6) . .
C25E N21E N22E Cd1 179.1(4) . .
C13E C12E C23E N22E -179.2(2) . .
N11E C12E C23E N22E -1.1(5) . .
C13E C12E C23E C24E -0.4(5) . .
N11E C12E C23E C24E 177.6(3) . .
N21E N22E C23E C12E 179.0(4) . .
Cd1 N22E C23E C12E -0.4(4) . .
N21E N22E C23E C24E 0.0 . .
Cd1 N22E C23E C24E -179.4(3) . .
C12E C23E C24E C25E -178.8(5) . .
N22E C23E C24E C25E 0.0 . .
C23E C24E C25E N21E 0.0 . .
C26E N21E C25E C24E -167.1(5) . .
N22E N21E C25E C24E 0.0 . .
C25E N21E C26E C51E 87.9(6) . .
N22E N21E C26E C51E -77.4(6) . .
C36E N31E C32E C45E 175.5(6) . .
Cd4 N31E C32E C45E -5.3(6) 2_567 .
C36E N31E C32E C33E 0.0 . .
Cd4 N31E C32E C33E 179.3(4) 2_567 .
C45E C32E C33E C34E -175.3(7) . .
N31E C32E C33E C34E 0.0 . .
C32E C33E C34E C35E 0.0 . .
C32E C33E C34E C39E -177.5(11) . .
C32E C33E C34E C37E -177.5(11) . .
C33E C34E C35E C36E 0.0 . .
C39E C34E C35E C36E 177.4(11) . .
C37E C34E C35E C36E 177.4(11) . .
C34E C35E C36E N31E 0.0 . .
C32E N31E C36E C35E 0.0 . .
Cd4 N31E C36E C35E -179.2(5) 2_567 .
C35E C34E C37E O38E 15(2) . .
C33E C34E C37E O38E -167.3(13) . .
C35E C34E C39E O39E -139.7(19) . .
C33E C34E C39E O39E 38(2) . .
C45E N41E N42E C46E -173.3(5) . .
Cd4 N41E N42E C46E -1.5(6) 2_567 .
C45E N41E N42E C43E 0.0 . .
Cd4 N41E N42E C43E 171.8(4) 2_567 .
C46E N42E C43E C44E 172.6(6) . .
N41E N42E C43E C44E 0.0 . .
N42E C43E C44E C45E 0.0 . .
C33E C32E C45E N41E 174.8(4) . .
N31E C32E C45E N41E -0.6(7) . .
C33E C32E C45E C44E -5.1(8) . .
N31E C32E C45E C44E 179.5(4) . .
N42E N41E C45E C32E -179.9(6) . .
Cd4 N41E C45E C32E 6.2(5) 2_567 .
N42E N41E C45E C44E 0.0 . .
Cd4 N41E C45E C44E -173.9(3) 2_567 .
C43E C44E C45E C32E 179.9(7) . .
C43E C44E C45E N41E 0.0 . .
N41E N42E C46E C64E 83.8(6) . .
C43E N42E C46E C64E -87.9(6) . .
N21E C26E C51E C52E 2.5(6) . .
N21E C26E C51E C56E -177.5(3) . .
C56E C51E C52E C53E 0.0 . .
C26E C51E C52E C53E 180.0(4) . .
C51E C52E C53E C54E 0.0 . .
C52E C53E C54E C55E 0.0 . .
C53E C54E C55E C56E 0.0 . .
C53E C54E C55E C64E 180.0 . .
C54E C55E C56E C61E 180.0 . .
C64E C55E C56E C61E 0.0 . .
C54E C55E C56E C51E 0.0 . .
C64E C55E C56E C51E 180.0 . .
C52E C51E C56E C61E 180.0 . .
C26E C51E C56E C61E 0.0(4) . .
C52E C51E C56E C55E 0.0 . .
C26E C51E C56E C55E -180.0(4) . .
C55E C56E C61E C62E 0.0 . .
C51E C56E C61E C62E 180.0 . .
C56E C61E C62E C63E 0.0 . .
C61E C62E C63E C64E 0.0 . .
C62E C63E C64E C55E 0.0 . .
C62E C63E C64E C46E -178.4(4) . .
C54E C55E C64E C63E 180.0 . .
C56E C55E C64E C63E 0.0 . .
C54E C55E C64E C46E -1.6(4) . .
C56E C55E C64E C46E 178.4(4) . .
N42E C46E C64E C63E 8.1(7) . .
N42E C46E C64E C55E -170.3(4) . .
C16F N11F C12F C23F -177.1(6) . .
Cd2 N11F C12F C23F 5.9(5) . .
C16F N11F C12F C13F 0.0 . .
Cd2 N11F C12F C13F -177.0(3) . .
C23F C12F C13F C14F 176.9(6) . .
N11F C12F C13F C14F 0.0 . .
C12F C13F C14F C15F 0.0 . .
C12F C13F C14F C17F -178.9(6) . .
C13F C14F C15F C16F 0.0 . .
C17F C14F C15F C16F 178.9(7) . .
C14F C15F C16F N11F 0.0 . .
C12F N11F C16F C15F 0.0 . .
Cd2 N11F C16F C15F 176.9(3) . .
C13F C14F C17F O18F -172.5(6) . .
C15F C14F C17F O18F 8.6(11) . .
C26F N21F N22F C23F -172.3(7) . .
C25F N21F N22F C23F 0.0 . .
C26F N21F N22F Cd2 4.8(8) . .
C25F N21F N22F Cd2 177.1(5) . .
C13F C12F C23F C24F 0.7(8) . .
N11F C12F C23F C24F 177.7(5) . .
C13F C12F C23F N22F 174.4(4) . .
N11F C12F C23F N22F -8.6(7) . .
N21F N22F C23F C12F -175.1(7) . .
Cd2 N22F C23F C12F 7.2(6) . .
N21F N22F C23F C24F 0.0 . .
Cd2 N22F C23F C24F -177.7(4) . .
C12F C23F C24F C25F 174.2(8) . .
N22F C23F C24F C25F 0.0 . .
C23F C24F C25F N21F 0.0 . .
C26F N21F C25F C24F 171.2(8) . .
N22F N21F C25F C24F 0.0 . .
N22F N21F C26F C51F 80.5(7) . .
C25F N21F C26F C51F -89.8(7) . .
C36F N31F C32F C43F -177.6(5) . .
Cd1 N31F C32F C43F 2.2(5) . .
C36F N31F C32F C33F 0.0 . .
Cd1 N31F C32F C33F 179.8(3) . .
C43F C32F C33F C34F 177.4(5) . .
N31F C32F C33F C34F 0.0 . .
C32F C33F C34F C35F 0.0 . .
C32F C33F C34F C37F -179.0(8) . .
C33F C34F C35F C36F 0.0 . .
C37F C34F C35F C36F 179.1(8) . .
C34F C35F C36F N31F 0.0 . .
C32F N31F C36F C35F 0.0 . .
Cd1 N31F C36F C35F -179.7(3) . .
C33F C34F C37F O38F -178.4(9) . .
C35F C34F C37F O38F 2.5(14) . .
C46F N41F N42F C43F 177.7(5) . .
C45F N41F N42F C43F 0.0 . .
C46F N41F N42F Cd1 -1.0(6) . .
C45F N41F N42F Cd1 -178.7(4) . .
N31F C32F C43F N42F 1.6(6) . .
C33F C32F C43F N42F -175.9(3) . .
N31F C32F C43F C44F 177.0(3) . .
C33F C32F C43F C44F -0.5(7) . .
N41F N42F C43F C32F 176.4(5) . .
Cd1 N42F C43F C32F -4.6(4) . .
N41F N42F C43F C44F 0.0 . .
Cd1 N42F C43F C44F 179.0(3) . .
C32F C43F C44F C45F -175.8(6) . .
N42F C43F C44F C45F 0.0 . .
C43F C44F C45F N41F 0.0 . .
C46F N41F C45F C44F -177.6(6) . .
N42F N41F C45F C44F 0.0 . .
N42F N41F C46F C64F -83.8(6) . .
C45F N41F C46F C64F 93.5(6) . .
N21F C26F C51F C52F 3.4(7) . .
N21F C26F C51F C56F -179.1(4) . .
C56F C51F C52F C53F 0.0 . .
C26F C51F C52F C53F 177.6(4) . .
C51F C52F C53F C54F 0.0 . .
C52F C53F C54F C55F 0.0 . .
C53F C54F C55F C56F 0.0 . .
C53F C54F C55F C64F 180.0 . .
C54F C55F C56F C61F 180.0 . .
C64F C55F C56F C61F 0.0 . .
C54F C55F C56F C51F 0.0 . .
C64F C55F C56F C51F 180.0 . .
C52F C51F C56F C61F 180.0 . .
C26F C51F C56F C61F 2.4(4) . .
C52F C51F C56F C55F 0.0 . .
C26F C51F C56F C55F -177.6(4) . .
C55F C56F C61F C62F 0.0 . .
C51F C56F C61F C62F 180.0 . .
C56F C61F C62F C63F 0.0 . .
C61F C62F C63F C64F 0.0 . .
C62F C63F C64F C55F 0.0 . .
C62F C63F C64F C46F -178.6(4) . .
C54F C55F C64F C63F 180.0 . .
C56F C55F C64F C63F 0.0 . .
C54F C55F C64F C46F -1.4(4) . .
C56F C55F C64F C46F 178.6(4) . .
N41F C46F C64F C63F 2.4(6) . .
N41F C46F C64F C55F -176.2(3) . .
C13S N11S C14S O15S -7.8(19) . .
C12S N11S C14S O15S 171.2(13) . .
C22S N21S C24S O25S 2.5(17) . .
C23S N21S C24S O25S -174.3(11) . .
C32S N31S C34S O35S 0.2(16) . .
C33S N31S C34S O35S -179.0(11) . .
C42S N41S C44S O45S 1(4) . .
C43S N41S C44S O45S 171(2) . .
C52S N51S C54S O55S 167.2(16) . .
C53S N51S C54S O55S -5(2) . .
C63S N61S C64S O65S -4(3) . .
C62S N61S C64S O65S 174(2) . .
C72S N71S C74S O75S -2(2) . .
C73S N71S C74S O75S -174.7(14) . .
C83S N81S C84S O85S 14(4) . .
C82S N81S C84S O85S -164(2) . .
