##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section D. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section D, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-03-05
_journal_date_accepted     2011-04-20
_journal_name_full     'Acta Crystallographica, Section D'
_journal_year     2011
_journal_volume     67
_journal_issue      6
_journal_page_first     584
_journal_page_last     591
_journal_paper_category     FA
_journal_coeditor_code     TM5035
data_B12r
_chemical_name_systematic
;
 ?
;
_chemical_name_common     "B12r"
_chemical_formula_moiety     "unknown"
_chemical_formula_sum     'C70 H74 H2.50 Co D33.50 N13 O23.50 P'
_chemical_formula_weight     1635.84
_chemical_melting_point     "unknown"
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_cell_length_a     15.9795(9)
_cell_length_b     21.8889(13)
_cell_length_c     26.8095(18)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     9377.3(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293(2)
_cell_special_details
; The unit cell parameters were taken from an X-ray structure
measured on a laboratory source rather than using the neutron data
reported here
;
_exptl_crystal_description     '1'
_exptl_crystal_colour     'red'
_exptl_crystal_size_max     4.5
_exptl_crystal_size_mid     1.4
_exptl_crystal_size_min     1.3
_exptl_crystal_density_diffrn     1.159
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2777
_exptl_absorpt_coefficient_mu     0.260
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
; Absorption corrections were carried out using a program supplied
to us by Jane Brown from the ILL.
;
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     neutron
_diffrn_radiation_wavelength     1.53798
_diffrn_radiation_source     'ILL'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'D19'
_diffrn_measurement_method     'normal beam'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7970
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.1009
_diffrn_reflns_theta_min     2.60
_diffrn_reflns_theta_max     55.40
_diffrn_reflns_theta_full     55.40
_diffrn_measured_fraction_theta_max     0.906
_diffrn_measured_fraction_theta_full     0.906
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     5
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     7970
_reflns_number_gt     5904
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     fullcycle
_refine_ls_R_factor_all     0.1231
_refine_ls_R_factor_gt     0.0923
_refine_ls_wR_factor_gt     0.2363
_refine_ls_wR_factor_ref     0.2612
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_restrained_S_all     0.888
_refine_ls_number_reflns     7970
_refine_ls_number_parameters     1844
_refine_ls_number_restraints     3181
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+220.6702P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.010
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     1.082
_refine_diff_density_min     -0.734
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     10(10)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Co' 'Co' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'D' 'D' 0.0000 0.0000
                         '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'
_computing_data_collection     'Madness'
_computing_cell_refinement     ?
_computing_data_reduction     'Madness'
_computing_structure_solution     'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Coot'
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Co Co1 0.2676(13) 0.4059(9) 0.7489(8) 0.042(2) Uani d U 1 1 . .
    P P1 0.5168(7) 0.2353(5) 0.4767(4) 0.053(2) Uani d U 1 1 . .
    N N21 0.1565(3) 0.3782(2) 0.7312(2) 0.0407(12) Uani d U 1 1 . .
    N N22 0.2236(3) 0.4808(2) 0.7680(2) 0.0474(13) Uani d U 1 1 . .
    N N23 0.3768(3) 0.4157(2) 0.7687(2) 0.0456(13) Uani d U 1 1 . .
    N N24 0.2880(3) 0.3184(2) 0.7411(2) 0.0433(12) Uani d U 1 1 . .
    C C1 0.1473(4) 0.3167(3) 0.7074(3) 0.0355(14) Uani d U 1 1 . .
    C C2 0.0509(4) 0.3011(3) 0.7151(3) 0.0433(16) Uani d DU 1 1 . .
    C C3 0.0116(5) 0.3674(3) 0.7172(3) 0.0467(17) Uani d DU 1 1 . .
    H H3 -0.0400(8) 0.3663(7) 0.7434(6) 0.059(4) Uani d DU 1 1 . .
    C C4 0.0852(5) 0.4037(3) 0.7378(3) 0.0426(16) Uani d U 1 1 . .
    C C5 0.0720(5) 0.4638(3) 0.7620(3) 0.0444(17) Uani d U 1 1 . .
    C C6 0.1400(5) 0.4983(3) 0.7735(3) 0.0496(18) Uani d U 1 1 . .
    C C7 0.1379(5) 0.5624(3) 0.7983(3) 0.0478(16) Uani d DU 1 1 . .
    C C8 0.2254(5) 0.5871(3) 0.7841(3) 0.0558(19) Uani d DU 1 1 . .
    H H8 0.2532(12) 0.6136(8) 0.8130(7) 0.078(5) Uani d DU 1 1 . .
    C C9 0.2729(5) 0.5272(3) 0.7800(4) 0.053(2) Uani d U 1 1 . .
    C C10 0.3597(5) 0.5237(4) 0.7872(4) 0.058(2) Uani d DU 1 1 . .
    H D10 0.3863(11) 0.5598(7) 0.7990(6) 0.086(9) Uiso d PD 0.69(5) 1 . .
    C C11 0.4058(5) 0.4708(4) 0.7848(4) 0.064(2) Uani d U 1 1 . .
    C C12 0.4948(6) 0.4665(4) 0.8018(4) 0.068(2) Uani d U 1 1 . .
    C C13 0.5260(5) 0.4072(4) 0.7757(3) 0.0557(19) Uani d DU 1 1 . .
    H H13 0.5670(11) 0.3829(8) 0.8007(7) 0.075(5) Uani d DU 1 1 . .
    C C14 0.4425(5) 0.3739(3) 0.7676(3) 0.0508(19) Uani d U 1 1 . .
    C C15 0.4337(5) 0.3131(3) 0.7584(4) 0.055(2) Uani d U 1 1 . .
    C C16 0.3561(5) 0.2863(3) 0.7466(3) 0.0444(17) Uani d U 1 1 . .
    C C17 0.3376(4) 0.2169(3) 0.7401(3) 0.0420(15) Uani d DU 1 1 . .
    C C18 0.2498(4) 0.2192(3) 0.7139(3) 0.0389(15) Uani d DU 1 1 . .
    H H18 0.2598(10) 0.2261(7) 0.6747(4) 0.056(4) Uani d DU 1 1 . .
    C C19 0.2132(5) 0.2784(3) 0.7364(4) 0.0406(16) Uani d U 1 1 . .
    H H19 0.1888(11) 0.2699(7) 0.7722(8) 0.059(4) Uani d U 1 1 . .
    C C25 0.1724(5) 0.3208(4) 0.6522(3) 0.0466(19) Uani d DU 1 1 . .
    H H25A 0.2376(8) 0.3287(8) 0.6482(6) 0.062(4) Uani d DU 1 1 . .
    H H25B 0.1411(12) 0.3570(7) 0.6333(6) 0.072(5) Uani d DU 1 1 . .
    H H25C 0.1591(13) 0.2799(7) 0.6323(7) 0.075(5) Uani d DU 1 1 . .
    C C26 0.0135(5) 0.2599(4) 0.6744(3) 0.0480(19) Uani d DU 1 1 . .
    H H26A 0.0438(13) 0.2173(6) 0.6741(8) 0.085(6) Uani d DU 1 1 . .
    H H26B 0.0193(14) 0.2805(9) 0.6387(5) 0.083(6) Uani d DU 1 1 . .
    H H26C -0.0497(9) 0.2511(12) 0.6841(9) 0.099(7) Uani d DU 1 1 . .
    C C27 -0.0153(6) 0.4819(4) 0.7738(4) 0.069(3) Uani d DU 1 1 . .
    H H27A -0.0435(13) 0.5083(12) 0.7466(7) 0.101(8) Uani d DU 1 1 . .
    H H27B -0.0199(13) 0.5082(13) 0.8053(12) 0.116(9) Uani d U 1 1 . .
    H H27C -0.0556(12) 0.4453(8) 0.7777(10) 0.101(7) Uani d DU 1 1 . .
    C C28 0.0674(6) 0.6060(4) 0.7822(4) 0.062(2) Uani d DU 1 1 . .
    H H28A 0.0551(15) 0.6021(10) 0.7433(5) 0.087(6) Uani d DU 1 1 . .
    H H28B 0.0835(14) 0.6519(6) 0.7912(10) 0.095(7) Uani d DU 1 1 . .
    H H28C 0.0102(10) 0.5965(9) 0.8011(8) 0.085(6) Uani d DU 1 1 . .
    C C29 0.5479(10) 0.5241(6) 0.7948(6) 0.103(4) Uani d DU 1 1 . .
    H H29A 0.5224(15) 0.5602(13) 0.8163(15) 0.128(9) Uani d U 1 1 . .
    H H29B 0.6090(18) 0.5173(12) 0.8032(14) 0.125(9) Uani d U 1 1 . .
    H H29C 0.550(3) 0.5407(15) 0.7577(9) 0.156(12) Uani d DU 1 1 . .
    C C30 0.4955(7) 0.4551(6) 0.8599(5) 0.106(4) Uani d DU 1 1 . .
    H H30A 0.4613(17) 0.4153(10) 0.8681(11) 0.118(8) Uani d DU 1 1 . .
    H H30B 0.4660(19) 0.4892(12) 0.8816(10) 0.131(10) Uani d DU 1 1 . .
    H H30C 0.5578(13) 0.4512(17) 0.8721(12) 0.145(11) Uani d DU 1 1 . .
    C C31 0.5138(6) 0.2735(5) 0.7641(4) 0.062(3) Uani d DU 1 1 . .
    H H31A 0.5342(14) 0.2558(11) 0.7304(7) 0.100(7) Uani d DU 1 1 . .
    H H31B 0.5009(14) 0.2340(7) 0.7846(10) 0.102(8) Uani d DU 1 1 . .
    H H31C 0.5645(17) 0.2970(10) 0.7799(12) 0.110(9) Uani d U 1 1 . .
    C C32 0.3325(5) 0.1884(4) 0.7939(3) 0.056(2) Uani d DU 1 1 . .
    H H32A 0.3893(11) 0.1952(11) 0.8138(8) 0.090(6) Uani d DU 1 1 . .
    H H32B 0.3222(16) 0.1406(6) 0.7912(7) 0.082(6) Uani d DU 1 1 . .
    H H32C 0.2855(13) 0.2074(11) 0.8165(8) 0.095(7) Uani d DU 1 1 . .
    C C1A 0.0384(4) 0.2720(4) 0.7669(3) 0.0499(19) Uani d DU 1 1 . .
    H H1A1 0.0630(13) 0.3005(9) 0.7964(6) 0.080(5) Uani d DU 1 1 . .
    H H1A2 0.0718(11) 0.2286(7) 0.7692(7) 0.070(5) Uani d DU 1 1 . .
    C C2A -0.0521(5) 0.2594(4) 0.7823(3) 0.063(2) Uani d DU 1 1 . .
    O O3A -0.1131(6) 0.2810(6) 0.7612(5) 0.093(4) Uani d DU 1 1 . .
    N N4A -0.0591(7) 0.2212(4) 0.8215(3) 0.087(2) Uani d DU 1 1 . .
    H D4A1 -0.0074(10) 0.2022(7) 0.8383(5) 0.079(5) Uani d PD 0.780(16) 1 . .
    H D4A2 -0.1183(9) 0.2120(7) 0.8329(5) 0.079(4) Uani d PD 0.780(16) 1 . .
    C C1B -0.0184(5) 0.3962(4) 0.6673(3) 0.055(2) Uani d DU 1 1 . .
    H H1B1 0.0216(12) 0.3813(10) 0.6375(7) 0.083(6) Uani d DU 1 1 . .
    H H1B2 -0.0116(15) 0.4453(6) 0.6706(9) 0.087(6) Uani d DU 1 1 . .
    C C2B -0.1091(5) 0.3820(4) 0.6551(3) 0.071(3) Uani d DU 1 1 . .
    H H2B1 -0.1246(19) 0.3349(7) 0.6522(11) 0.117(9) Uani d DU 1 1 . .
    H H2B2 -0.1473(13) 0.3960(12) 0.6858(7) 0.098(7) Uani d DU 1 1 . .
    C C3B -0.1363(5) 0.4171(4) 0.6096(4) 0.078(3) Uani d DU 1 1 . .
    O O4B -0.1664(11) 0.4693(5) 0.6127(5) 0.115(6) Uani d DU 1 1 . .
    N N5B -0.1265(6) 0.3885(5) 0.5652(4) 0.093(3) Uani d DU 1 1 . .
    H D5B1 -0.1001(12) 0.3459(7) 0.5633(8) 0.109(7) Uani d PD 0.780(16) 1 . .
    H D5B2 -0.1451(13) 0.4109(9) 0.5340(6) 0.110(7) Uani d PD 0.780(16) 1 . .
    C C1C 0.1339(6) 0.5513(4) 0.8557(3) 0.062(2) Uani d DU 1 1 . .
    H H1C1 0.1838(12) 0.5207(9) 0.8655(8) 0.090(6) Uani d DU 1 1 . .
    H H1C2 0.0764(11) 0.5281(9) 0.8649(7) 0.082(6) Uani d DU 1 1 . .
    C C2C 0.1437(5) 0.6093(4) 0.8862(3) 0.063(2) Uani d DU 1 1 . .
    O O3C 0.2132(6) 0.6296(6) 0.8979(5) 0.094(4) Uani d DU 1 1 . .
    N N4C 0.0726(6) 0.6375(4) 0.9002(3) 0.078(2) Uani d DU 1 1 . .
    H D4C1 0.0147(9) 0.6201(7) 0.8925(6) 0.079(5) Uani d PD 0.780(16) 1 . .
    H D4C2 0.0750(10) 0.6802(7) 0.9162(6) 0.080(5) Uani d PD 0.780(16) 1 . .
    C C1D 0.2233(5) 0.6218(4) 0.7333(3) 0.066(2) Uani d DU 1 1 . .
    H H1D1 0.1874(14) 0.6631(8) 0.7371(10) 0.097(7) Uani d DU 1 1 . .
    H H1D2 0.1918(15) 0.5938(10) 0.7061(7) 0.098(7) Uani d DU 1 1 . .
    C C2D 0.3081(6) 0.6371(5) 0.7127(4) 0.101(4) Uani d DU 1 1 . .
    H H2D1 0.3477(17) 0.6642(14) 0.7360(11) 0.125(9) Uani d DU 1 1 . .
    H H2D2 0.3463(19) 0.5976(11) 0.7052(13) 0.140(11) Uani d DU 1 1 . .
    C C3D 0.3010(8) 0.6710(6) 0.6642(5) 0.126(5) Uani d DU 1 1 . .
    O O4D 0.2423(12) 0.7051(11) 0.6536(7) 0.181(11) Uani d DU 1 1 . .
    N N5D 0.3653(10) 0.6626(10) 0.6325(6) 0.183(7) Uani d DU 1 1 . .
    H D5D1 0.4122(19) 0.6321(16) 0.6410(13) 0.211(18) Uani d PD 0.780(16) 1 . .
    H D5D2 0.363(2) 0.6841(19) 0.5995(10) 0.26(3) Uani d PD 0.780(16) 1 . .
    C C1E 0.5680(5) 0.4120(4) 0.7237(3) 0.068(2) Uani d DU 1 1 . .
    H H1E1 0.5331(12) 0.4457(10) 0.7022(10) 0.100(7) Uani d DU 1 1 . .
    H H1E2 0.5647(13) 0.3677(7) 0.7062(8) 0.079(5) Uani d DU 1 1 . .
    C C2E 0.6582(5) 0.4321(4) 0.7228(4) 0.077(3) Uani d DU 1 1 . .
    H H2E1 0.6831(16) 0.4279(12) 0.6854(7) 0.112(9) Uani d DU 1 1 . .
    H H2E2 0.6649(12) 0.4795(6) 0.7337(10) 0.093(7) Uani d DU 1 1 . .
    C C3E 0.7131(5) 0.3972(4) 0.7581(4) 0.070(2) Uani d DU 1 1 . .
    O O4E 0.7449(10) 0.4224(6) 0.7953(5) 0.107(5) Uani d DU 1 1 . .
    N N5E 0.7273(7) 0.3380(4) 0.7481(5) 0.093(3) Uani d DU 1 1 . .
    H D5E1 0.7088(11) 0.3172(8) 0.7164(7) 0.090(5) Uani d PD 0.780(16) 1 . .
    H D5E2 0.7720(10) 0.3156(7) 0.7674(7) 0.090(5) Uani d PD 0.780(16) 1 . .
    C C1F 0.4003(5) 0.1791(4) 0.7089(3) 0.0489(18) Uani d DU 1 1 . .
    H H1F1 0.4547(8) 0.1697(8) 0.7311(6) 0.063(4) Uani d DU 1 1 . .
    H H1F2 0.3717(12) 0.1350(6) 0.7037(8) 0.076(5) Uani d DU 1 1 . .
    C C2F 0.4245(5) 0.2066(4) 0.6591(3) 0.064(2) Uani d DU 1 1 . .
    H H2F1 0.3753(11) 0.2045(12) 0.6324(7) 0.095(7) Uani d DU 1 1 . .
    H H2F2 0.4408(14) 0.2545(6) 0.6619(8) 0.080(6) Uani d DU 1 1 . .
    C C3F 0.5015(5) 0.1743(4) 0.6391(3) 0.058(2) Uani d DU 1 1 . .
    O O4F 0.5691(6) 0.1755(7) 0.6615(5) 0.093(4) Uani d DU 1 1 . .
    N N5F 0.4911(5) 0.1438(3) 0.5966(3) 0.0634(17) Uani d DU 1 1 . .
    H D5F 0.4345(9) 0.1437(6) 0.5800(5) 0.080(3) Uani d . 1 1 . .
    C C6F 0.5583(7) 0.1134(4) 0.5703(4) 0.066(3) Uani d DU 1 1 . .
    H H6F1 0.5366(12) 0.0709(6) 0.5551(7) 0.075(5) Uani d DU 1 1 . .
    H H6F2 0.6081(12) 0.1026(11) 0.5957(8) 0.096(7) Uani d DU 1 1 . .
    C C7F 0.5950(6) 0.1516(4) 0.5288(4) 0.061(2) Uani d DU 1 1 . .
    H H7F 0.6210(13) 0.1923(7) 0.5447(7) 0.080(6) Uani d DU 1 1 . .
    C C8F 0.6612(10) 0.1160(6) 0.4991(6) 0.075(3) Uani d U 1 1 . .
    H H8F1 0.6858(17) 0.1397(14) 0.4695(13) 0.111(8) Uani d U 1 1 . .
    H H8F2 0.630(2) 0.0743(11) 0.4794(11) 0.128(10) Uani d U 1 1 . .
    H H8F3 0.707(2) 0.1031(15) 0.5203(13) 0.109(9) Uani d U 1 1 . .
    C C1G 0.1920(5) 0.1634(3) 0.7233(3) 0.053(2) Uani d DU 1 1 . .
    H H1G1 0.1811(12) 0.1552(8) 0.7626(5) 0.073(5) Uani d DU 1 1 . .
    H H1G2 0.1319(10) 0.1740(9) 0.7071(9) 0.092(7) Uani d DU 1 1 . .
    C C2G 0.2202(5) 0.1057(3) 0.6953(3) 0.057(2) Uani d DU 1 1 . .
    O O3G 0.2416(8) 0.1079(5) 0.6514(4) 0.076(3) Uani d DU 1 1 . .
    N N4G 0.2189(6) 0.0544(4) 0.7229(4) 0.080(2) Uani d DU 1 1 . .
    H D4G1 0.1993(9) 0.0566(5) 0.7593(6) 0.072(5) Uani d PD 0.780(16) 1 . .
    H D4G2 0.2318(8) 0.0137(6) 0.7061(6) 0.079(5) Uani d PD 0.780(16) 1 . .
    O O1P 0.5273(7) 0.1687(4) 0.4956(4) 0.055(2) Uani d U 1 1 . .
    O O2P 0.5928(8) 0.2616(6) 0.4543(4) 0.069(3) Uani d U 1 1 . .
    O O3P 0.4380(8) 0.2366(6) 0.4443(5) 0.074(3) Uani d U 1 1 . .
    O O4P 0.4989(7) 0.2696(4) 0.5285(4) 0.057(2) Uani d U 1 1 . .
    C C1R 0.4304(6) 0.4197(4) 0.5660(4) 0.059(2) Uani d DU 1 1 . .
    H H1R 0.4346(16) 0.4546(8) 0.5381(7) 0.094(7) Uani d DU 1 1 . .
    C C2R 0.4059(5) 0.3574(4) 0.5438(3) 0.0501(19) Uani d DU 1 1 . .
    H H2R 0.3683(12) 0.3640(10) 0.5111(6) 0.079(6) Uani d DU 1 1 . .
    C C3R 0.4949(6) 0.3336(4) 0.5298(3) 0.0538(19) Uani d DU 1 1 . .
    H H3R 0.5113(12) 0.3549(7) 0.4951(5) 0.071(5) Uani d DU 1 1 . .
    C C4R 0.5496(6) 0.3589(4) 0.5712(4) 0.061(2) Uani d DU 1 1 . .
    H H4R 0.5536(17) 0.3282(9) 0.6020(7) 0.094(6) Uani d DU 1 1 . .
    C C5R 0.6364(7) 0.3766(6) 0.5541(5) 0.092(3) Uani d DU 1 1 . .
    H H5R1 0.6700(16) 0.3996(14) 0.5828(11) 0.132(10) Uani d DU 1 1 . .
    H H5R2 0.6702(14) 0.3377(10) 0.5417(12) 0.116(9) Uani d DU 1 1 . .
    O O6R 0.5085(7) 0.4125(5) 0.5896(5) 0.066(3) Uani d U 1 1 . .
    O O7R 0.3681(9) 0.3201(6) 0.5804(5) 0.058(3) Uani d U 1 1 . .
    H D7R 0.3338(8) 0.2893(6) 0.5643(5) 0.049(5) Uani d P 0.71(4) 1 . .
    O O8R 0.6318(15) 0.4225(9) 0.5129(11) 0.124(6) Uani d U 1 1 . .
    H D8R1 0.6336(18) 0.3999(15) 0.4805(10) 0.128(10) Uani d P 0.71(4) 1 . .
    N N1N 0.3714(4) 0.4399(3) 0.6039(2) 0.0549(15) Uani d DU 1 1 . .
    C C2N 0.3664(5) 0.4167(3) 0.6511(3) 0.0504(19) Uani d DU 1 1 . .
    H H2N 0.4109(12) 0.3872(9) 0.6654(7) 0.072(5) Uani d DU 1 1 . .
    N N3N 0.2961(4) 0.4334(2) 0.6742(2) 0.0482(13) Uani d DU 1 1 . .
    C C4N 0.1753(6) 0.5000(4) 0.6427(4) 0.055(2) Uani d DU 1 1 . .
    H H4N 0.1384(12) 0.4967(9) 0.6747(8) 0.080(6) Uani d DU 1 1 . .
    C C5N 0.1464(7) 0.5327(5) 0.6024(4) 0.072(3) Uani d DU 1 1 . .
    C C6N 0.1957(8) 0.5363(5) 0.5586(4) 0.078(3) Uani d DU 1 1 . .
    C C7N 0.2721(7) 0.5078(5) 0.5536(4) 0.069(3) Uani d DU 1 1 . .
    H H7N 0.3093(17) 0.5156(14) 0.5226(9) 0.127(10) Uani d DU 1 1 . .
    C C8N 0.2992(6) 0.4746(4) 0.5959(3) 0.0529(19) Uani d DU 1 1 . .
    C C9N 0.2537(5) 0.4704(4) 0.6398(3) 0.0498(19) Uani d DU 1 1 . .
    C C10N 0.0632(9) 0.5648(6) 0.6070(5) 0.103(4) Uani d DU 1 1 . .
    H H10A 0.071(2) 0.6112(8) 0.6019(17) 0.159(13) Uani d DU 1 1 . .
    H H10B 0.0351(19) 0.5572(19) 0.6412(10) 0.152(12) Uani d DU 1 1 . .
    H H10C 0.0210(15) 0.548(2) 0.5815(14) 0.162(14) Uani d DU 1 1 . .
    C C11N 0.1590(10) 0.5708(8) 0.5132(6) 0.125(6) Uani d DU 1 1 . .
    H H11A 0.202(2) 0.569(2) 0.4846(12) 0.184(16) Uani d DU 1 1 . .
    H H11B 0.148(3) 0.6158(11) 0.5235(13) 0.178(15) Uani d DU 1 1 . .
    H H11C 0.101(2) 0.556(3) 0.5001(16) 0.190(16) Uani d DU 1 1 . .
    C C51G 0.234(3) 0.323(2) 0.8825(11) 0.239(17) Uiso d PDU 0.81(2) 1 . .
    C C52G 0.221(2) 0.3897(13) 0.8769(13) 0.30(2) Uiso d PDU 0.81(2) 1 A .
    H D52A 0.1744 0.3966 0.8547 0.457 Uiso calc PR 0.81(2) 1 A 1
    H D52B 0.2700 0.4083 0.8635 0.457 Uiso calc PR 0.81(2) 1 A 1
    H D52C 0.2083 0.4072 0.9089 0.457 Uiso calc PR 0.81(2) 1 A 1
    C C53G 0.320(3) 0.310(3) 0.903(2) 0.50(5) Uiso d PDU 0.81(2) 1 A 1
    H D53A 0.3174 0.2737 0.9231 0.747 Uiso calc PR 0.81(2) 1 A 1
    H D53B 0.3385 0.3436 0.9224 0.747 Uiso calc PR 0.81(2) 1 A 1
    H D53C 0.3578 0.3031 0.8756 0.747 Uiso calc PR 0.81(2) 1 A 1
    O O54G 0.184(3) 0.2881(18) 0.8702(13) 0.184(13) Uiso d PDU 0.81(2) 1 A 1
    C C61G 0.5506(15) 0.5683(8) 0.6162(9) 0.107(7) Uiso d PDU 0.582(15) 1 B 1
    C C62G 0.6396(14) 0.5484(13) 0.6237(12) 0.174(14) Uiso d PDU 0.582(15) 1 B 1
    H D621 0.6533 0.5504 0.6585 0.261 Uiso calc PR 0.582(15) 1 B 1
    H D622 0.6762 0.5749 0.6053 0.261 Uiso calc PR 0.582(15) 1 B 1
    H D623 0.6462 0.5072 0.6121 0.261 Uiso calc PR 0.582(15) 1 B 1
    C C63G 0.530(3) 0.5768(19) 0.5617(11) 0.26(2) Uiso d PDU 0.582(15) 1 B 1
    H D631 0.5561 0.6132 0.5495 0.391 Uiso calc PR 0.582(15) 1 B 1
    H D632 0.4700 0.5805 0.5579 0.391 Uiso calc PR 0.582(15) 1 B 1
    H D633 0.5490 0.5422 0.5431 0.391 Uiso calc PR 0.582(15) 1 B 1
    O O64G 0.512(3) 0.5722(17) 0.6486(19) 0.169(15) Uiso d PDU 0.582(15) 1 B 1
    O O1W 0.7599(12) 0.2601(7) 0.4671(6) 0.087(5) Uani d PDU 1.03(2) 1 C 1
    H D1W1 0.7678(9) 0.2556(7) 0.5034(6) 0.107(5) Uani d PD 1.03(2) 1 C 1
    H D1W2 0.6985(11) 0.2562(7) 0.4608(7) 0.117(6) Uani d PD 1.03(2) 1 C 1
    O O2W 0.2245(11) 0.7440(10) 0.9298(7) 0.079(5) Uani d PDU 0.81(3) 1 D 1
    H D2W1 0.1646(12) 0.7568(6) 0.9321(6) 0.083(5) Uani d PD 0.81(3) 1 D 1
    H D2W2 0.2223(11) 0.7002(10) 0.9187(7) 0.103(6) Uani d PD 0.81(3) 1 D 1
    O O3W 0.1071(11) 0.1293(9) 0.5860(7) 0.091(6) Uani d PDU 0.91(3) 1 E 1
    H D3W1 0.1033(10) 0.1719(8) 0.5753(6) 0.094(5) Uani d PD 0.91(3) 1 E 1
    H D3W2 0.1556(10) 0.1227(7) 0.6078(6) 0.095(5) Uani d PD 0.91(3) 1 E 1
    O O4W 0.6743(18) 0.2748(12) 0.6588(9) 0.129(10) Uani d PDU 0.88(3) 1 F 1
    H D4W1 0.6410(13) 0.2360(13) 0.6615(8) 0.135(9) Uani d PD 0.88(3) 1 F 1
    H D4W2 0.7163(14) 0.2716(10) 0.6308(9) 0.134(8) Uani d PD 0.88(3) 1 F 1
    O O5W 0.3204(19) 0.1199(15) 0.5516(11) 0.141(13) Uani d PDU 0.78(3) 1 G 1
    H D5W1 0.3011(17) 0.1123(12) 0.5865(11) 0.162(11) Uani d PD 0.78(3) 1 G 1
    H D5W2 0.2994(15) 0.1611(11) 0.5421(7) 0.103(7) Uani d PD 0.78(3) 1 G 1
    O O7W 0.152(2) 0.0583(13) 0.8204(8) 0.154(10) Uani d PDU 1.05(3) 1 H 1
    H D7W1 0.1628(15) 0.0270(8) 0.8465(8) 0.151(9) Uani d PD 1.05(3) 1 H 1
    H D7W2 0.1364(16) 0.0974(10) 0.8378(9) 0.159(9) Uani d PD 1.05(3) 1 H 1
    O O6W 0.1053 0.1732 0.8707 0.172 Uani d PDU 1.06 1 I 1
    H D6W1 0.1377 0.2110 0.8700 0.185 Uani d PD 1.06 1 I 1
    H D6W2 0.0948 0.1620 0.9057 0.249 Uani d PD 1.06 1 I 1
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Co1 0.041(5) 0.036(5) 0.049(7) 0.003(5) 0.001(7) -0.016(7)
    P1 0.059(5) 0.044(5) 0.054(5) 0.001(5) 0.003(4) -0.006(4)
    N21 0.040(3) 0.032(2) 0.050(3) 0.004(2) -0.001(2) -0.004(2)
    N22 0.039(3) 0.034(3) 0.069(4) -0.001(2) 0.002(3) -0.007(2)
    N23 0.039(3) 0.032(2) 0.066(3) -0.002(2) 0.000(3) -0.008(2)
    N24 0.038(3) 0.035(2) 0.057(3) 0.004(2) -0.010(3) -0.004(2)
    C1 0.032(3) 0.032(3) 0.043(4) -0.003(3) -0.002(3) -0.005(3)
    C2 0.030(3) 0.043(4) 0.057(4) 0.003(3) 0.000(3) -0.007(3)
    C3 0.041(4) 0.042(4) 0.057(5) -0.002(3) -0.005(4) -0.006(3)
    H3 0.040(8) 0.068(10) 0.071(11) 0.006(8) 0.017(8) 0.005(8)
    C4 0.036(4) 0.039(3) 0.053(4) -0.001(3) 0.006(3) -0.005(3)
    C5 0.037(3) 0.039(4) 0.057(5) 0.003(3) 0.003(4) -0.012(3)
    C6 0.041(3) 0.042(4) 0.066(5) 0.010(3) 0.002(4) -0.015(3)
    C7 0.040(4) 0.033(4) 0.070(4) 0.007(3) -0.006(4) -0.010(3)
    C8 0.052(4) 0.044(4) 0.072(5) 0.013(3) 0.015(4) -0.017(4)
    H8 0.068(11) 0.066(11) 0.099(14) 0.007(9) -0.025(11) -0.028(10)
    C9 0.041(3) 0.036(4) 0.083(6) 0.003(3) 0.005(4) -0.020(4)
    C10 0.044(4) 0.030(4) 0.100(7) -0.001(3) -0.009(5) -0.031(4)
    C11 0.039(4) 0.048(4) 0.105(7) 0.008(3) -0.010(4) -0.023(5)
    C12 0.046(4) 0.049(4) 0.107(6) 0.001(4) -0.019(4) -0.014(4)
    C13 0.041(4) 0.047(4) 0.079(5) 0.001(3) -0.007(4) -0.001(4)
    H13 0.057(10) 0.073(11) 0.097(13) 0.012(10) -0.030(10) -0.008(10)
    C14 0.038(4) 0.038(3) 0.077(5) 0.000(3) -0.004(4) -0.010(4)
    C15 0.036(4) 0.035(3) 0.094(6) 0.010(3) -0.001(4) -0.008(4)
    C16 0.040(3) 0.031(3) 0.062(5) 0.000(3) -0.007(4) 0.001(3)
    C17 0.038(4) 0.037(3) 0.051(4) 0.005(3) -0.004(3) 0.002(3)
    C18 0.035(3) 0.035(3) 0.046(4) -0.003(3) 0.009(3) 0.005(3)
    H18 0.058(9) 0.058(9) 0.053(10) 0.000(8) -0.012(8) -0.008(8)
    C19 0.037(3) 0.030(3) 0.055(5) 0.000(3) -0.001(4) -0.004(3)
    H19 0.058(10) 0.048(9) 0.071(12) -0.001(8) 0.012(9) 0.000(8)
    C25 0.040(5) 0.055(5) 0.045(4) 0.004(5) -0.007(4) -0.014(4)
    H25A 0.054(10) 0.075(11) 0.057(9) -0.031(9) 0.016(8) -0.015(8)
    H25B 0.078(12) 0.070(11) 0.069(11) 0.019(10) 0.001(10) 0.021(9)
    H25C 0.094(14) 0.058(10) 0.074(11) -0.006(10) -0.006(10) -0.027(9)
    C26 0.037(5) 0.042(5) 0.064(5) -0.012(4) -0.004(5) -0.007(4)
    H26A 0.102(15) 0.052(10) 0.099(14) 0.012(11) -0.014(12) -0.018(10)
    H26B 0.084(13) 0.079(12) 0.086(14) -0.022(11) -0.025(12) -0.012(11)
    H26C 0.050(11) 0.138(18) 0.111(16) -0.032(12) 0.004(11) -0.035(14)
    C27 0.038(5) 0.076(7) 0.095(8) -0.001(5) 0.023(6) -0.043(7)
    H27A 0.059(12) 0.143(19) 0.101(16) 0.053(13) 0.006(11) 0.004(14)
    H27B 0.061(12) 0.136(18) 0.15(2) 0.008(12) 0.018(13) -0.095(17)
    H27C 0.063(12) 0.081(13) 0.16(2) -0.023(11) 0.031(13) -0.044(14)
    C28 0.048(5) 0.049(5) 0.090(7) 0.007(4) -0.004(5) -0.015(5)
    H28A 0.098(15) 0.091(13) 0.073(13) 0.008(12) -0.006(12) 0.008(11)
    H28B 0.093(14) 0.040(9) 0.151(19) 0.017(10) -0.011(14) -0.029(11)
    H28C 0.065(12) 0.083(13) 0.107(15) 0.023(11) 0.009(12) -0.007(11)
    C29 0.061(7) 0.057(6) 0.189(13) -0.006(6) -0.011(9) -0.031(8)
    H29A 0.057(13) 0.088(15) 0.24(3) -0.025(13) -0.019(16) -0.041(18)
    H29B 0.071(15) 0.094(16) 0.21(3) -0.026(14) -0.025(17) -0.024(16)
    H29C 0.14(2) 0.105(19) 0.22(3) -0.059(18) -0.01(2) 0.04(2)
    C30 0.091(10) 0.131(11) 0.097(6) 0.003(9) -0.025(7) -0.041(7)
    H30A 0.103(18) 0.14(2) 0.110(17) -0.013(17) 0.011(15) 0.012(16)
    H30B 0.14(2) 0.128(19) 0.13(2) 0.073(17) -0.048(17) -0.036(16)
    H30C 0.13(2) 0.18(3) 0.12(2) 0.04(2) -0.062(19) -0.009(19)
    C31 0.036(5) 0.050(6) 0.101(8) 0.013(5) 0.002(6) 0.000(6)
    H31A 0.069(13) 0.101(16) 0.132(19) 0.044(12) -0.008(13) -0.032(15)
    H31B 0.089(15) 0.048(11) 0.17(2) 0.021(11) -0.053(16) 0.021(13)
    H31C 0.081(14) 0.071(13) 0.18(2) 0.033(12) -0.056(16) -0.046(14)
    C32 0.054(6) 0.062(6) 0.054(5) -0.002(6) 0.001(4) 0.013(5)
    H32A 0.095(16) 0.098(15) 0.076(13) -0.004(13) -0.010(12) 0.016(11)
    H32B 0.130(18) 0.056(10) 0.059(11) -0.014(12) -0.003(11) 0.008(9)
    H32C 0.096(16) 0.108(16) 0.082(14) 0.014(14) 0.012(13) 0.018(12)
    C1A 0.038(4) 0.055(5) 0.057(4) -0.001(4) 0.004(4) 0.003(4)
    H1A1 0.084(13) 0.099(14) 0.056(11) 0.005(12) -0.012(10) -0.006(10)
    H1A2 0.058(10) 0.069(11) 0.084(12) 0.013(10) 0.005(10) 0.004(10)
    C2A 0.039(4) 0.063(5) 0.088(6) -0.002(4) 0.015(4) 0.003(4)
    O3A 0.034(5) 0.118(10) 0.126(11) -0.011(7) 0.011(6) 0.036(9)
    N4A 0.067(6) 0.107(7) 0.087(6) -0.022(5) 0.016(5) 0.019(5)
    D4A1 0.063(9) 0.109(12) 0.066(9) -0.012(9) -0.018(8) 0.031(8)
    D4A2 0.062(10) 0.104(11) 0.071(9) -0.016(9) 0.020(8) 0.005(8)
    C1B 0.043(5) 0.055(5) 0.066(5) -0.003(4) -0.003(4) 0.009(4)
    H1B1 0.071(12) 0.100(14) 0.077(13) 0.027(12) 0.023(11) 0.008(11)
    H1B2 0.106(16) 0.042(10) 0.114(16) -0.009(11) -0.002(13) 0.004(10)
    C2B 0.042(5) 0.069(6) 0.101(7) -0.001(5) -0.017(5) 0.008(6)
    H2B1 0.13(2) 0.075(14) 0.14(2) -0.033(15) -0.056(17) 0.044(14)
    H2B2 0.075(14) 0.128(19) 0.091(15) -0.006(14) -0.003(12) -0.006(14)
    C3B 0.068(6) 0.074(6) 0.091(6) 0.017(5) -0.019(5) -0.002(5)
    O4B 0.146(14) 0.085(8) 0.113(11) 0.049(9) -0.043(11) -0.011(7)
    N5B 0.085(6) 0.101(7) 0.094(6) 0.010(6) -0.003(6) -0.010(5)
    D5B1 0.122(15) 0.057(9) 0.147(17) 0.050(10) 0.005(12) -0.010(9)
    D5B2 0.133(16) 0.129(16) 0.070(11) 0.023(13) -0.016(11) 0.010(10)
    C1C 0.061(6) 0.057(6) 0.067(5) 0.004(5) 0.009(4) -0.019(4)
    H1C1 0.111(17) 0.073(13) 0.087(14) 0.013(13) -0.014(13) 0.018(11)
    H1C2 0.096(15) 0.083(13) 0.067(12) -0.019(13) 0.004(11) -0.013(10)
    C2C 0.065(5) 0.063(5) 0.062(5) 0.012(5) -0.007(5) -0.021(4)
    O3C 0.064(6) 0.095(9) 0.123(11) 0.010(7) -0.023(8) -0.048(8)
    N4C 0.074(5) 0.071(6) 0.089(6) 0.012(5) 0.013(5) -0.024(5)
    D4C1 0.063(9) 0.085(10) 0.087(10) -0.012(9) -0.001(8) -0.046(8)
    D4C2 0.079(10) 0.061(9) 0.102(11) 0.006(8) -0.001(8) -0.025(8)
    C1D 0.053(5) 0.061(6) 0.084(6) 0.006(5) 0.008(5) -0.002(4)
    H1D1 0.094(15) 0.076(13) 0.120(17) 0.026(13) 0.024(14) 0.011(13)
    H1D2 0.102(17) 0.106(17) 0.085(15) 0.002(14) 0.006(13) 0.006(13)
    C2D 0.071(7) 0.119(10) 0.113(9) 0.014(7) 0.037(7) 0.030(7)
    H2D1 0.090(17) 0.14(2) 0.14(2) -0.042(17) 0.002(16) -0.003(18)
    H2D2 0.12(2) 0.13(2) 0.17(2) 0.075(18) 0.028(19) 0.042(19)
    C3D 0.103(9) 0.134(11) 0.142(11) 0.035(8) 0.055(8) 0.059(9)
    O4D 0.160(18) 0.21(2) 0.169(18) 0.094(16) 0.070(15) 0.096(17)
    N5D 0.152(13) 0.256(19) 0.141(12) 0.067(13) 0.085(11) 0.056(12)
    D5D1 0.17(3) 0.25(4) 0.22(3) 0.11(3) 0.09(3) 0.03(3)
    D5D2 0.21(3) 0.44(7) 0.14(2) 0.06(4) 0.10(2) 0.13(3)
    C1E 0.041(4) 0.080(7) 0.084(6) 0.000(5) -0.001(4) 0.010(5)
    H1E1 0.070(13) 0.102(16) 0.128(19) -0.009(12) -0.003(13) 0.046(15)
    H1E2 0.069(12) 0.077(13) 0.091(14) 0.000(11) 0.013(11) 0.005(11)
    C2E 0.044(5) 0.086(7) 0.101(7) -0.001(5) 0.004(5) 0.008(6)
    H2E1 0.081(15) 0.095(16) 0.16(2) -0.002(13) 0.034(16) 0.036(17)
    H2E2 0.055(11) 0.067(12) 0.16(2) 0.003(11) 0.002(13) 0.014(13)
    C3E 0.041(5) 0.065(5) 0.104(7) 0.008(5) 0.002(5) -0.002(5)
    O4E 0.093(10) 0.089(9) 0.139(12) 0.006(8) -0.039(9) -0.021(8)
    N5E 0.060(6) 0.063(5) 0.156(11) 0.005(5) 0.002(6) -0.013(5)
    D5E1 0.063(10) 0.074(10) 0.132(15) 0.003(9) -0.003(10) -0.016(10)
    D5E2 0.072(11) 0.051(8) 0.147(16) -0.004(8) 0.000(11) -0.009(9)
    C1F 0.050(5) 0.041(4) 0.056(5) -0.002(4) 0.000(4) -0.001(4)
    H1F1 0.055(10) 0.055(9) 0.079(12) 0.022(8) 0.016(9) 0.022(9)
    H1F2 0.082(13) 0.048(10) 0.098(14) 0.003(10) 0.013(11) -0.006(9)
    C2F 0.057(5) 0.066(6) 0.069(6) 0.018(5) 0.015(5) 0.004(5)
    H2F1 0.067(13) 0.133(19) 0.087(15) 0.044(14) -0.003(12) 0.015(13)
    H2F2 0.095(14) 0.055(10) 0.088(13) 0.005(11) 0.040(12) 0.011(9)
    C3F 0.052(5) 0.051(5) 0.070(5) 0.012(4) 0.010(4) 0.000(4)
    O4F 0.061(6) 0.118(10) 0.100(9) 0.031(8) -0.003(6) -0.037(8)
    N5F 0.064(5) 0.059(4) 0.067(4) 0.023(4) 0.005(4) 0.002(3)
    D5F 0.076(8) 0.094(8) 0.071(7) 0.022(7) 0.008(7) -0.006(6)
    C6F 0.085(7) 0.045(5) 0.067(6) 0.022(5) 0.017(5) 0.013(4)
    H6F1 0.091(14) 0.061(11) 0.072(12) 0.019(11) 0.036(11) -0.002(9)
    H6F2 0.074(13) 0.088(15) 0.125(18) 0.039(12) -0.006(13) 0.027(13)
    C7F 0.053(5) 0.062(6) 0.067(6) 0.017(5) 0.010(4) 0.000(4)
    H7F 0.087(14) 0.081(14) 0.072(12) 0.019(12) 0.009(11) -0.010(10)
    C8F 0.080(8) 0.058(7) 0.089(9) 0.017(7) 0.024(7) -0.014(7)
    H8F1 0.091(16) 0.110(18) 0.13(2) 0.011(15) 0.048(17) 0.005(17)
    H8F2 0.17(3) 0.060(13) 0.15(2) -0.001(16) -0.02(2) -0.067(15)
    H8F3 0.101(18) 0.12(2) 0.11(2) 0.009(17) 0.054(17) -0.005(16)
    C1G 0.042(5) 0.034(4) 0.084(6) -0.009(4) -0.004(5) -0.004(4)
    H1G1 0.064(11) 0.047(9) 0.108(16) -0.011(9) 0.021(12) -0.002(10)
    H1G2 0.063(12) 0.059(11) 0.16(2) 0.034(10) 0.001(13) 0.008(12)
    C2G 0.047(5) 0.037(4) 0.086(6) -0.001(4) -0.010(5) -0.004(4)
    O3G 0.086(9) 0.065(7) 0.077(6) 0.019(6) -0.014(6) -0.012(5)
    N4G 0.066(5) 0.053(5) 0.121(7) 0.000(4) 0.008(6) 0.016(5)
    D4G1 0.059(8) 0.033(6) 0.125(13) -0.002(6) 0.010(9) 0.032(8)
    D4G2 0.062(9) 0.039(7) 0.135(13) 0.005(7) 0.032(8) -0.022(8)
    O1P 0.069(6) 0.047(4) 0.051(5) 0.009(4) 0.007(4) -0.011(4)
    O2P 0.070(6) 0.080(7) 0.057(6) -0.003(6) 0.019(5) 0.014(5)
    O3P 0.066(6) 0.086(8) 0.069(7) 0.010(6) -0.009(5) -0.002(6)
    O4P 0.076(7) 0.038(4) 0.056(5) 0.008(5) 0.006(5) 0.001(4)
    C1R 0.054(5) 0.044(4) 0.079(6) 0.002(4) 0.019(4) -0.007(4)
    H1R 0.122(18) 0.077(13) 0.082(13) 0.017(13) 0.070(14) 0.006(11)
    C2R 0.043(4) 0.044(4) 0.063(5) -0.001(4) 0.014(4) 0.005(4)
    H2R 0.061(11) 0.094(14) 0.081(14) 0.007(11) -0.001(11) -0.021(11)
    C3R 0.049(4) 0.040(4) 0.072(6) 0.004(4) 0.007(4) -0.003(4)
    H3R 0.069(12) 0.070(11) 0.074(12) 0.013(10) 0.043(10) -0.027(10)
    C4R 0.049(4) 0.057(5) 0.077(6) 0.009(4) 0.005(4) -0.015(4)
    H4R 0.109(17) 0.079(14) 0.093(15) -0.018(13) -0.019(14) 0.004(12)
    C5R 0.049(6) 0.104(9) 0.122(10) -0.003(6) 0.014(6) -0.036(7)
    H5R1 0.072(16) 0.14(2) 0.18(3) -0.002(17) -0.015(18) -0.01(2)
    H5R2 0.063(14) 0.14(2) 0.15(2) 0.015(15) 0.004(14) -0.027(18)
    O6R 0.058(5) 0.048(5) 0.093(8) -0.001(5) 0.008(5) -0.017(5)
    O7R 0.070(7) 0.039(5) 0.065(7) 0.006(6) 0.017(6) 0.010(5)
    D7R 0.044(8) 0.031(8) 0.072(9) -0.016(6) 0.003(6) -0.016(6)
    O8R 0.128(15) 0.103(13) 0.142(17) -0.039(11) 0.046(13) -0.009(9)
    D8R1 0.127(19) 0.17(2) 0.092(16) -0.014(18) 0.026(16) 0.011(16)
    N1N 0.051(3) 0.050(3) 0.063(4) 0.004(3) 0.004(3) -0.003(3)
    C2N 0.044(5) 0.052(5) 0.055(4) 0.008(4) 0.001(4) -0.011(4)
    H2N 0.073(13) 0.073(12) 0.070(12) 0.016(11) -0.002(10) 0.007(9)
    N3N 0.044(3) 0.044(3) 0.057(3) 0.005(3) 0.001(2) -0.001(2)
    C4N 0.051(5) 0.056(5) 0.058(5) 0.011(4) 0.007(4) 0.002(4)
    H4N 0.065(12) 0.081(13) 0.094(15) 0.006(10) 0.019(12) -0.014(11)
    C5N 0.074(6) 0.061(6) 0.080(6) 0.021(5) 0.010(5) 0.018(5)
    C6N 0.085(6) 0.078(6) 0.071(5) 0.027(5) 0.009(5) 0.025(5)
    C7N 0.075(6) 0.067(6) 0.065(5) 0.018(5) 0.007(5) 0.008(5)
    H7N 0.13(2) 0.14(2) 0.111(19) -0.024(18) -0.023(18) 0.079(17)
    C8N 0.054(5) 0.046(5) 0.059(4) 0.006(4) 0.010(4) -0.007(3)
    C9N 0.050(4) 0.042(4) 0.057(4) 0.008(4) 0.007(4) -0.001(3)
    C10N 0.100(10) 0.103(10) 0.105(10) 0.062(9) 0.009(7) 0.010(9)
    H10A 0.13(2) 0.12(2) 0.23(3) 0.07(2) 0.04(2) 0.03(2)
    H10B 0.083(16) 0.19(3) 0.19(3) 0.050(18) 0.038(19) 0.04(2)
    H10C 0.065(16) 0.22(3) 0.20(3) 0.065(19) -0.021(18) -0.04(3)
    C11N 0.144(13) 0.132(12) 0.100(9) 0.059(12) 0.003(10) 0.060(10)
    H11A 0.19(3) 0.24(4) 0.12(2) 0.08(3) 0.01(2) 0.07(3)
    H11B 0.22(3) 0.15(2) 0.16(3) 0.11(3) 0.01(2) 0.09(2)
    H11C 0.19(3) 0.25(4) 0.13(3) 0.03(3) -0.02(3) 0.09(3)
    O1W 0.097(13) 0.087(9) 0.077(10) 0.022(9) -0.008(10) -0.012(8)
    D1W1 0.110(11) 0.121(11) 0.092(10) 0.032(8) -0.028(9) -0.015(8)
    D1W2 0.074(9) 0.119(12) 0.160(16) 0.016(9) 0.007(9) 0.012(9)
    O2W 0.050(10) 0.079(13) 0.109(14) 0.000(10) -0.005(9) -0.003(10)
    D2W1 0.081(11) 0.074(9) 0.092(11) 0.014(9) -0.007(9) -0.013(7)
    D2W2 0.091(12) 0.096(12) 0.122(14) 0.001(10) 0.003(10) -0.039(10)
    O3W 0.067(10) 0.091(13) 0.117(14) -0.011(11) -0.031(10) 0.014(11)
    D3W1 0.095(11) 0.073(9) 0.114(11) -0.007(9) -0.030(8) 0.011(8)
    D3W2 0.083(10) 0.098(11) 0.104(11) 0.006(8) -0.010(8) 0.037(8)
    O4W 0.088(17) 0.19(3) 0.113(18) 0.009(17) -0.006(14) -0.059(19)
    D4W1 0.088(14) 0.18(2) 0.138(17) -0.024(13) -0.015(11) -0.052(15)
    D4W2 0.110(15) 0.145(17) 0.146(19) -0.048(13) -0.008(13) -0.013(13)
    O5W 0.093(18) 0.25(4) 0.084(17) 0.01(2) 0.014(14) 0.03(2)
    D5W1 0.13(2) 0.16(2) 0.20(3) -0.015(17) -0.04(2) 0.04(2)
    D5W2 0.094(15) 0.126(16) 0.088(13) -0.012(12) 0.008(10) 0.010(11)
    O7W 0.19(2) 0.14(2) 0.128(18) 0.01(2) 0.051(17) 0.007(17)
    D7W1 0.21(2) 0.120(12) 0.122(13) -0.043(14) 0.007(14) 0.038(10)
    D7W2 0.166(19) 0.153(18) 0.157(19) -0.021(16) 0.038(15) 0.030(14)
    O6W 0.163 0.188 0.166 -0.072 0.002 0.042
    D6W1 0.166 0.174 0.215 -0.057 0.011 -0.009
    D6W2 0.259 0.269 0.219 -0.058 -0.030 0.060
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co1 N23 . 1.84(2) ?
    Co1 N22 . 1.856(18) ?
    Co1 N21 . 1.94(2) ?
    Co1 N24 . 1.954(19) ?
    Co1 N3N . 2.14(2) ?
    P1 O2P . 1.472(11) ?
    P1 O3P . 1.531(12) ?
    P1 O1P . 1.552(10) ?
    P1 O4P . 1.604(10) ?
    N21 C4 . 1.282(9) ?
    N21 C1 . 1.497(9) ?
    N22 C9 . 1.325(10) ?
    N22 C6 . 1.397(10) ?
    N23 C11 . 1.362(10) ?
    N23 C14 . 1.394(10) ?
    N24 C16 . 1.303(9) ?
    N24 C19 . 1.487(10) ?
    C1 C25 . 1.535(11) ?
    C1 C19 . 1.555(11) ?
    C1 C2 . 1.591(10) ?
    C2 C26 . 1.535(11) ?
    C2 C1A . 1.542(7) ?
    C2 C3 . 1.581(11) ?
    C3 H3 . 1.082(12) ?
    C3 C4 . 1.523(11) ?
    C3 C1B . 1.556(7) ?
    C4 C5 . 1.482(11) ?
    C5 C6 . 1.360(12) ?
    C5 C27 . 1.485(13) ?
    C6 C7 . 1.551(10) ?
    C7 C28 . 1.539(12) ?
    C7 C8 . 1.548(12) ?
    C7 C1C . 1.559(8) ?
    C8 H8 . 1.065(13) ?
    C8 C9 . 1.519(11) ?
    C8 C1D . 1.560(8) ?
    C9 C10 . 1.403(12) ?
    C10 C11 . 1.374(12) ?
    C11 C12 . 1.496(13) ?
    C12 C29 . 1.530(17) ?
    C12 C13 . 1.556(13) ?
    C12 C30 . 1.578(19) ?
    C13 H13 . 1.077(13) ?
    C13 C14 . 1.536(11) ?
    C13 C1E . 1.550(9) ?
    C14 C15 . 1.360(11) ?
    C15 C16 . 1.408(12) ?
    C15 C31 . 1.553(9) ?
    C16 C17 . 1.559(11) ?
    C17 C1F . 1.546(7) ?
    C17 C18 . 1.569(11) ?
    C17 C32 . 1.575(9) ?
    C18 H18 . 1.072(13) ?
    C18 C19 . 1.546(10) ?
    C18 C1G . 1.552(7) ?
    C19 H19 . 1.05(3) ?
    C25 H25A . 1.062(12) ?
    C25 H25C . 1.064(12) ?
    C25 H25B . 1.065(13) ?
    C26 H26A . 1.051(13) ?
    C26 H26C . 1.061(13) ?
    C26 H26B . 1.062(13) ?
    C27 H27B . 1.03(3) ?
    C27 H27C . 1.033(13) ?
    C27 H27A . 1.034(14) ?
    C28 H28B . 1.064(13) ?
    C28 H28A . 1.065(13) ?
    C28 H28C . 1.066(13) ?
    C29 H29B . 1.01(4) ?
    C29 H29A . 1.06(4) ?
    C29 H29C . 1.059(14) ?
    C30 H30C . 1.051(14) ?
    C30 H30A . 1.053(14) ?
    C30 H30B . 1.056(14) ?
    C31 H31A . 1.037(15) ?
    C31 H31B . 1.044(14) ?
    C31 H31C . 1.05(3) ?
    C32 H32C . 1.051(13) ?
    C32 H32B . 1.060(13) ?
    C32 H32A . 1.064(13) ?
    C1A H1A1 . 1.079(13) ?
    C1A H1A2 . 1.092(13) ?
    C1A C2A . 1.529(11) ?
    C2A O3A . 1.223(11) ?
    C2A N4A . 1.348(10) ?
    C1B H1B1 . 1.073(13) ?
    C1B H1B2 . 1.084(13) ?
    C1B C2B . 1.518(10) ?
    C2B H2B1 . 1.065(14) ?
    C2B H2B2 . 1.070(14) ?
    C2B C3B . 1.506(12) ?
    C3B O4B . 1.242(11) ?
    C3B N5B . 1.354(11) ?
    C1C H1C1 . 1.073(13) ?
    C1C H1C2 . 1.078(14) ?
    C1C C2C . 1.521(11) ?
    C2C O3C . 1.236(11) ?
    C2C N4C . 1.345(10) ?
    C1D H1D2 . 1.075(14) ?
    C1D H1D1 . 1.076(13) ?
    C1D C2D . 1.501(11) ?
    C2D H2D1 . 1.068(14) ?
    C2D H2D2 . 1.078(14) ?
    C2D C3D . 1.501(14) ?
    C3D O4D . 1.233(13) ?
    C3D N5D . 1.348(11) ?
    C1E H1E2 . 1.078(13) ?
    C1E H1E1 . 1.092(13) ?
    C1E C2E . 1.507(11) ?
    C2E H2E2 . 1.082(14) ?
    C2E H2E1 . 1.084(14) ?
    C2E C3E . 1.500(13) ?
    C3E O4E . 1.246(11) ?
    C3E N5E . 1.343(10) ?
    C1F H1F1 . 1.073(13) ?
    C1F H1F2 . 1.076(13) ?
    C1F C2F . 1.516(10) ?
    C2F H2F1 . 1.063(14) ?
    C2F H2F2 . 1.081(13) ?
    C2F C3F . 1.518(11) ?
    C3F O4F . 1.236(11) ?
    C3F N5F . 1.330(9) ?
    N5F C6F . 1.446(13) ?
    C6F H6F2 . 1.073(14) ?
    C6F H6F1 . 1.074(13) ?
    C6F C7F . 1.509(14) ?
    C7F H7F . 1.071(14) ?
    C7F O1P . 1.449(15) ?
    C7F C8F . 1.537(16) ?
    C8F H8F3 . 0.97(6) ?
    C8F H8F1 . 1.02(5) ?
    C8F H8F2 . 1.16(3) ?
    C1G H1G2 . 1.080(13) ?
    C1G H1G1 . 1.081(14) ?
    C1G C2G . 1.535(11) ?
    C2G O3G . 1.228(11) ?
    C2G N4G . 1.346(10) ?
    O4P C3R . 1.403(14) ?
    C1R H1R . 1.071(13) ?
    C1R O6R . 1.407(16) ?
    C1R N1N . 1.455(11) ?
    C1R C2R . 1.540(13) ?
    C2R H2R . 1.073(14) ?
    C2R O7R . 1.411(14) ?
    C2R C3R . 1.560(13) ?
    C3R H3R . 1.073(13) ?
    C3R C4R . 1.518(14) ?
    C4R H4R . 1.066(14) ?
    C4R O6R . 1.431(14) ?
    C4R C5R . 1.511(16) ?
    C5R H5R2 . 1.062(14) ?
    C5R H5R1 . 1.065(14) ?
    C5R O8R . 1.49(3) ?
    N1N C2N . 1.367(12) ?
    N1N C8N . 1.397(11) ?
    C2N H2N . 1.03(2) ?
    C2N N3N . 1.334(11) ?
    N3N C9N . 1.403(11) ?
    C4N H4N . 1.04(2) ?
    C4N C5N . 1.376(14) ?
    C4N C9N . 1.412(13) ?
    C5N C6N . 1.415(15) ?
    C5N C10N . 1.510(17) ?
    C6N C7N . 1.378(15) ?
    C6N C11N . 1.549(18) ?
    C7N H7N . 1.04(2) ?
    C7N C8N . 1.415(14) ?
    C8N C9N . 1.386(12) ?
    C10N H10C . 1.027(15) ?
    C10N H10A . 1.032(15) ?
    C10N H10B . 1.034(15) ?
    C11N H11C . 1.035(15) ?
    C11N H11A . 1.035(15) ?
    C11N H11B . 1.039(15) ?
    C51G O54G . 1.16(5) ?
    C51G C52G . 1.48(4) ?
    C51G C53G . 1.50(4) ?
    C61G O64G . 1.07(5) ?
    C61G C62G . 1.50(3) ?
    C61G C63G . 1.51(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N23 Co1 N22 . . 100.2(9) ?
    N23 Co1 N21 . . 168.3(12) ?
    N22 Co1 N21 . . 89.8(9) ?
    N23 Co1 N24 . . 89.3(9) ?
    N22 Co1 N24 . . 163.4(12) ?
    N21 Co1 N24 . . 79.6(7) ?
    N23 Co1 N3N . . 92.0(9) ?
    N22 Co1 N3N . . 95.2(9) ?
    N21 Co1 N3N . . 93.1(8) ?
    N24 Co1 N3N . . 98.0(8) ?
    O2P P1 O3P . . 116.1(7) ?
    O2P P1 O1P . . 114.2(7) ?
    O3P P1 O1P . . 107.0(6) ?
    O2P P1 O4P . . 108.5(6) ?
    O3P P1 O4P . . 109.7(7) ?
    O1P P1 O4P . . 100.2(6) ?
    C4 N21 C1 . . 111.2(6) ?
    C4 N21 Co1 . . 130.2(7) ?
    C1 N21 Co1 . . 118.5(7) ?
    C9 N22 C6 . . 109.4(6) ?
    C9 N22 Co1 . . 121.2(8) ?
    C6 N22 Co1 . . 129.4(8) ?
    C11 N23 C14 . . 109.3(6) ?
    C11 N23 Co1 . . 121.3(7) ?
    C14 N23 Co1 . . 129.3(7) ?
    C16 N24 C19 . . 111.3(5) ?
    C16 N24 Co1 . . 130.9(8) ?
    C19 N24 Co1 . . 116.9(7) ?
    N21 C1 C25 . . 109.3(6) ?
    N21 C1 C19 . . 101.8(5) ?
    C25 C1 C19 . . 109.7(6) ?
    N21 C1 C2 . . 103.5(5) ?
    C25 C1 C2 . . 113.0(6) ?
    C19 C1 C2 . . 118.4(6) ?
    C26 C2 C1A . . 110.3(5) ?
    C26 C2 C3 . . 114.2(6) ?
    C1A C2 C3 . . 107.1(5) ?
    C26 C2 C1 . . 114.2(6) ?
    C1A C2 C1 . . 109.3(5) ?
    C3 C2 C1 . . 101.1(5) ?
    H3 C3 C4 . . 111.4(11) ?
    H3 C3 C1B . . 109.4(10) ?
    C4 C3 C1B . . 109.7(5) ?
    H3 C3 C2 . . 107.8(10) ?
    C4 C3 C2 . . 100.7(6) ?
    C1B C3 C2 . . 117.6(5) ?
    N21 C4 C5 . . 125.0(7) ?
    N21 C4 C3 . . 114.2(6) ?
    C5 C4 C3 . . 120.8(6) ?
    C6 C5 C4 . . 118.7(7) ?
    C6 C5 C27 . . 123.7(7) ?
    C4 C5 C27 . . 117.6(7) ?
    C5 C6 N22 . . 125.9(6) ?
    C5 C6 C7 . . 125.6(7) ?
    N22 C6 C7 . . 108.3(6) ?
    C28 C7 C8 . . 112.0(6) ?
    C28 C7 C6 . . 117.2(6) ?
    C8 C7 C6 . . 101.0(6) ?
    C28 C7 C1C . . 110.1(6) ?
    C8 C7 C1C . . 109.5(5) ?
    C6 C7 C1C . . 106.4(5) ?
    H8 C8 C9 . . 108.4(12) ?
    H8 C8 C7 . . 112.9(13) ?
    C9 C8 C7 . . 99.6(6) ?
    H8 C8 C1D . . 112.4(13) ?
    C9 C8 C1D . . 111.5(6) ?
    C7 C8 C1D . . 111.4(6) ?
    N22 C9 C10 . . 125.4(7) ?
    N22 C9 C8 . . 112.5(6) ?
    C10 C9 C8 . . 122.1(7) ?
    C11 C10 C9 . . 124.8(8) ?
    N23 C11 C10 . . 125.2(8) ?
    N23 C11 C12 . . 111.4(7) ?
    C10 C11 C12 . . 123.3(8) ?
    C11 C12 C29 . . 115.9(10) ?
    C11 C12 C13 . . 102.7(7) ?
    C29 C12 C13 . . 117.0(10) ?
    C11 C12 C30 . . 108.5(9) ?
    C29 C12 C30 . . 104.3(10) ?
    C13 C12 C30 . . 108.1(8) ?
    H13 C13 C14 . . 112.4(12) ?
    H13 C13 C1E . . 109.1(13) ?
    C14 C13 C1E . . 106.4(6) ?
    H13 C13 C12 . . 109.1(12) ?
    C14 C13 C12 . . 100.4(6) ?
    C1E C13 C12 . . 119.1(6) ?
    C15 C14 N23 . . 124.7(7) ?
    C15 C14 C13 . . 125.4(7) ?
    N23 C14 C13 . . 109.8(6) ?
    C14 C15 C16 . . 122.6(7) ?
    C14 C15 C31 . . 116.3(7) ?
    C16 C15 C31 . . 121.0(6) ?
    N24 C16 C15 . . 122.5(6) ?
    N24 C16 C17 . . 110.8(6) ?
    C15 C16 C17 . . 126.7(6) ?
    C1F C17 C16 . . 117.4(5) ?
    C1F C17 C18 . . 110.8(5) ?
    C16 C17 C18 . . 100.9(5) ?
    C1F C17 C32 . . 108.5(4) ?
    C16 C17 C32 . . 107.1(5) ?
    C18 C17 C32 . . 112.1(5) ?
    H18 C18 C19 . . 108.7(10) ?
    H18 C18 C1G . . 111.1(10) ?
    C19 C18 C1G . . 111.8(5) ?
    H18 C18 C17 . . 108.0(10) ?
    C19 C18 C17 . . 100.9(5) ?
    C1G C18 C17 . . 115.7(5) ?
    H19 C19 N24 . . 109.0(11) ?
    H19 C19 C18 . . 110.4(10) ?
    N24 C19 C18 . . 102.9(6) ?
    H19 C19 C1 . . 107.5(11) ?
    N24 C19 C1 . . 105.6(6) ?
    C18 C19 C1 . . 120.8(7) ?
    H25A C25 H25C . . 106.4(16) ?
    H25A C25 H25B . . 106.9(17) ?
    H25C C25 H25B . . 107.2(17) ?
    H25A C25 C1 . . 111.4(10) ?
    H25C C25 C1 . . 112.3(13) ?
    H25B C25 C1 . . 112.3(12) ?
    H26A C26 H26C . . 106(2) ?
    H26A C26 H26B . . 109.2(19) ?
    H26C C26 H26B . . 112(2) ?
    H26A C26 C2 . . 110.4(13) ?
    H26C C26 C2 . . 107.7(13) ?
    H26B C26 C2 . . 110.9(11) ?
    H27B C27 H27C . . 108(2) ?
    H27B C27 H27A . . 104(2) ?
    H27C C27 H27A . . 104(2) ?
    H27B C27 C5 . . 113.1(14) ?
    H27C C27 C5 . . 113.6(15) ?
    H27A C27 C5 . . 114.1(13) ?
    H28B C28 H28A . . 110(2) ?
    H28B C28 H28C . . 106.5(19) ?
    H28A C28 H28C . . 107(2) ?
    H28B C28 C7 . . 110.2(13) ?
    H28A C28 C7 . . 111.0(13) ?
    H28C C28 C7 . . 111.9(13) ?
    H29B C29 H29A . . 111(2) ?
    H29B C29 H29C . . 104(3) ?
    H29A C29 H29C . . 105(3) ?
    H29B C29 C12 . . 112.8(18) ?
    H29A C29 C12 . . 109.6(19) ?
    H29C C29 C12 . . 114.4(18) ?
    H30C C30 H30A . . 111(3) ?
    H30C C30 H30B . . 108(3) ?
    H30A C30 H30B . . 104(3) ?
    H30C C30 C12 . . 109(2) ?
    H30A C30 C12 . . 109.5(17) ?
    H30B C30 C12 . . 115(2) ?
    H31A C31 H31B . . 102(2) ?
    H31A C31 H31C . . 107(2) ?
    H31B C31 H31C . . 110(2) ?
    H31A C31 C15 . . 112.4(14) ?
    H31B C31 C15 . . 110.7(13) ?
    H31C C31 C15 . . 113.8(13) ?
    H32C C32 H32B . . 109(2) ?
    H32C C32 H32A . . 105(2) ?
    H32B C32 H32A . . 108(2) ?
    H32C C32 C17 . . 114.1(14) ?
    H32B C32 C17 . . 109.5(12) ?
    H32A C32 C17 . . 111.1(13) ?
    H1A1 C1A H1A2 . . 106.4(17) ?
    H1A1 C1A C2A . . 104.6(13) ?
    H1A2 C1A C2A . . 106.8(12) ?
    H1A1 C1A C2 . . 112.0(12) ?
    H1A2 C1A C2 . . 110.4(12) ?
    C2A C1A C2 . . 116.1(6) ?
    O3A C2A N4A . . 122.4(9) ?
    O3A C2A C1A . . 124.0(8) ?
    N4A C2A C1A . . 113.6(8) ?
    H1B1 C1B H1B2 . . 107.7(19) ?
    H1B1 C1B C2B . . 110.3(14) ?
    H1B2 C1B C2B . . 108.4(14) ?
    H1B1 C1B C3 . . 109.4(13) ?
    H1B2 C1B C3 . . 107.5(14) ?
    C2B C1B C3 . . 113.3(6) ?
    H2B1 C2B H2B2 . . 102(2) ?
    H2B1 C2B C3B . . 111.6(15) ?
    H2B2 C2B C3B . . 108.2(16) ?
    H2B1 C2B C1B . . 116.0(17) ?
    H2B2 C2B C1B . . 108.7(14) ?
    C3B C2B C1B . . 110.2(7) ?
    O4B C3B N5B . . 122.0(10) ?
    O4B C3B C2B . . 121.8(10) ?
    N5B C3B C2B . . 116.2(8) ?
    H1C1 C1C H1C2 . . 106.5(19) ?
    H1C1 C1C C2C . . 108.1(14) ?
    H1C2 C1C C2C . . 110.8(12) ?
    H1C1 C1C C7 . . 108.0(13) ?
    H1C2 C1C C7 . . 109.6(12) ?
    C2C C1C C7 . . 113.4(6) ?
    O3C C2C N4C . . 121.6(9) ?
    O3C C2C C1C . . 121.9(8) ?
    N4C C2C C1C . . 116.5(8) ?
    H1D2 C1D H1D1 . . 107(2) ?
    H1D2 C1D C2D . . 107.5(15) ?
    H1D1 C1D C2D . . 109.1(15) ?
    H1D2 C1D C8 . . 109.0(14) ?
    H1D1 C1D C8 . . 109.6(15) ?
    C2D C1D C8 . . 114.2(7) ?
    H2D1 C2D H2D2 . . 103(3) ?
    H2D1 C2D C3D . . 106(2) ?
    H2D2 C2D C3D . . 106.1(19) ?
    H2D1 C2D C1D . . 116.5(18) ?
    H2D2 C2D C1D . . 114(2) ?
    C3D C2D C1D . . 111.1(8) ?
    O4D C3D N5D . . 121.1(12) ?
    O4D C3D C2D . . 123.9(10) ?
    N5D C3D C2D . . 114.9(10) ?
    H1E2 C1E H1E1 . . 111(2) ?
    H1E2 C1E C2E . . 107.6(13) ?
    H1E1 C1E C2E . . 106.4(13) ?
    H1E2 C1E C13 . . 108.1(12) ?
    H1E1 C1E C13 . . 107.4(15) ?
    C2E C1E C13 . . 116.7(7) ?
    H2E2 C2E H2E1 . . 107(2) ?
    H2E2 C2E C3E . . 105.1(14) ?
    H2E1 C2E C3E . . 109.0(16) ?
    H2E2 C2E C1E . . 111.8(12) ?
    H2E1 C2E C1E . . 109.9(16) ?
    C3E C2E C1E . . 113.6(7) ?
    O4E C3E N5E . . 121.2(10) ?
    O4E C3E C2E . . 121.2(9) ?
    N5E C3E C2E . . 117.6(9) ?
    H1F1 C1F H1F2 . . 104.2(16) ?
    H1F1 C1F C2F . . 111.1(11) ?
    H1F2 C1F C2F . . 110.6(13) ?
    H1F1 C1F C17 . . 109.1(11) ?
    H1F2 C1F C17 . . 105.9(12) ?
    C2F C1F C17 . . 115.4(6) ?
    H2F1 C2F H2F2 . . 106(2) ?
    H2F1 C2F C1F . . 112.7(15) ?
    H2F2 C2F C1F . . 112.6(12) ?
    H2F1 C2F C3F . . 110.0(13) ?
    H2F2 C2F C3F . . 106.3(12) ?
    C1F C2F C3F . . 109.4(7) ?
    O4F C3F N5F . . 122.5(9) ?
    O4F C3F C2F . . 121.7(8) ?
    N5F C3F C2F . . 115.7(7) ?
    C3F N5F C6F . . 123.7(8) ?
    H6F2 C6F H6F1 . . 107(2) ?
    H6F2 C6F N5F . . 110.0(15) ?
    H6F1 C6F N5F . . 110.1(12) ?
    H6F2 C6F C7F . . 107.5(16) ?
    H6F1 C6F C7F . . 109.1(12) ?
    N5F C6F C7F . . 113.2(7) ?
    H7F C7F O1P . . 108.6(14) ?
    H7F C7F C6F . . 108.6(14) ?
    O1P C7F C6F . . 107.8(9) ?
    H7F C7F C8F . . 111.1(14) ?
    O1P C7F C8F . . 109.0(10) ?
    C6F C7F C8F . . 111.7(9) ?
    H8F3 C8F H8F1 . . 108(3) ?
    H8F3 C8F H8F2 . . 111(3) ?
    H8F1 C8F H8F2 . . 102(3) ?
    H8F3 C8F C7F . . 111.1(18) ?
    H8F1 C8F C7F . . 114.2(18) ?
    H8F2 C8F C7F . . 110(2) ?
    H1G2 C1G H1G1 . . 106.6(19) ?
    H1G2 C1G C2G . . 103.9(13) ?
    H1G1 C1G C2G . . 112.8(11) ?
    H1G2 C1G C18 . . 107.1(13) ?
    H1G1 C1G C18 . . 112.6(10) ?
    C2G C1G C18 . . 113.1(6) ?
    O3G C2G N4G . . 124.3(9) ?
    O3G C2G C1G . . 121.3(8) ?
    N4G C2G C1G . . 114.4(8) ?
    C7F O1P P1 . . 121.6(8) ?
    C3R O4P P1 . . 119.8(8) ?
    H1R C1R O6R . . 109.8(17) ?
    H1R C1R N1N . . 108.1(12) ?
    O6R C1R N1N . . 107.2(8) ?
    H1R C1R C2R . . 112.2(15) ?
    O6R C1R C2R . . 107.5(8) ?
    N1N C1R C2R . . 112.0(7) ?
    H2R C2R O7R . . 114.0(15) ?
    H2R C2R C1R . . 109.8(14) ?
    O7R C2R C1R . . 110.6(9) ?
    H2R C2R C3R . . 111.1(13) ?
    O7R C2R C3R . . 111.3(8) ?
    C1R C2R C3R . . 99.0(7) ?
    H3R C3R O4P . . 113.6(12) ?
    H3R C3R C4R . . 109.6(13) ?
    O4P C3R C4R . . 110.9(8) ?
    H3R C3R C2R . . 106.6(11) ?
    O4P C3R C2R . . 112.4(8) ?
    C4R C3R C2R . . 103.2(7) ?
    H4R C4R O6R . . 106.2(16) ?
    H4R C4R C5R . . 110.0(16) ?
    O6R C4R C5R . . 108.4(9) ?
    H4R C4R C3R . . 111.7(14) ?
    O6R C4R C3R . . 106.6(8) ?
    C5R C4R C3R . . 113.5(9) ?
    H5R2 C5R H5R1 . . 110(3) ?
    H5R2 C5R O8R . . 109(2) ?
    H5R1 C5R O8R . . 104(2) ?
    H5R2 C5R C4R . . 111.0(18) ?
    H5R1 C5R C4R . . 111.3(19) ?
    O8R C5R C4R . . 110.6(13) ?
    C1R O6R C4R . . 110.2(9) ?
    C2N N1N C8N . . 107.2(7) ?
    C2N N1N C1R . . 124.8(7) ?
    C8N N1N C1R . . 126.4(7) ?
    H2N C2N N3N . . 125.3(14) ?
    H2N C2N N1N . . 122.4(14) ?
    N3N C2N N1N . . 112.2(8) ?
    C2N N3N C9N . . 105.0(7) ?
    C2N N3N Co1 . . 122.5(5) ?
    C9N N3N Co1 . . 132.5(5) ?
    H4N C4N C5N . . 119.4(15) ?
    H4N C4N C9N . . 121.1(14) ?
    C5N C4N C9N . . 119.5(9) ?
    C4N C5N C6N . . 119.5(9) ?
    C4N C5N C10N . . 118.3(10) ?
    C6N C5N C10N . . 122.2(9) ?
    C7N C6N C5N . . 123.3(9) ?
    C7N C6N C11N . . 118.7(10) ?
    C5N C6N C11N . . 117.9(10) ?
    H7N C7N C6N . . 120.8(18) ?
    H7N C7N C8N . . 123.6(17) ?
    C6N C7N C8N . . 115.1(9) ?
    C9N C8N N1N . . 105.5(7) ?
    C9N C8N C7N . . 123.6(8) ?
    N1N C8N C7N . . 130.9(8) ?
    C8N C9N N3N . . 110.1(7) ?
    C8N C9N C4N . . 118.8(8) ?
    N3N C9N C4N . . 131.0(8) ?
    H10C C10N H10A . . 110(4) ?
    H10C C10N H10B . . 104(3) ?
    H10A C10N H10B . . 109(3) ?
    H10C C10N C5N . . 111.0(18) ?
    H10A C10N C5N . . 109.6(19) ?
    H10B C10N C5N . . 112.2(18) ?
    H11C C11N H11A . . 109(4) ?
    H11C C11N H11B . . 103(4) ?
    H11A C11N H11B . . 111(4) ?
    H11C C11N C6N . . 117(2) ?
    H11A C11N C6N . . 108(2) ?
    H11B C11N C6N . . 109(2) ?
    O54G C51G C52G . . 121(4) ?
    O54G C51G C53G . . 127(4) ?
    C52G C51G C53G . . 111(5) ?
    O64G C61G C62G . . 118(3) ?
    O64G C61G C63G . . 130(4) ?
    C62G C61G C63G . . 112(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N4A D4A1 O6W . 1.028(12) 2.098(15) 3.121(11) 173.2(13)
    N4A D4A2 O4D 4_546 1.014(12) 2.02(2) 3.02(2) 169.7(17)
    N5B D5B1 O3P 3_456 1.025(12) 1.917(19) 2.937(17) 173.4(19)
    N5B D5B1 O1P 3_456 1.025(12) 2.60(2) 3.204(15) 117.7(15)
    N5B D5B2 O5W 3_456 1.014(12) 2.46(3) 3.25(3) 134.7(16)
    N4C D4C1 O3W 4_556 1.023(11) 2.041(18) 2.902(18) 140.3(11)
    N4C D4C2 O3P 2_565 1.029(11) 1.981(19) 3.003(16) 171.6(15)
    N5D D5D1 O64G . 1.029(15) 2.07(5) 3.10(5) 172(3)
    N5E D5E1 O4W . 1.010(13) 1.88(2) 2.89(2) 177.2(18)
    N5E D5E2 O3A 1_655 1.011(13) 1.992(19) 2.861(14) 142.6(17)
    N5F D5F O5W . 1.008(14) 2.04(3) 3.03(3) 164.9(12)
    N4G D4G1 O7W . 1.024(12) 1.80(2) 2.82(2) 173.0(15)
    N4G D4G2 O4E 4_646 1.020(11) 2.033(19) 2.987(17) 154.6(16)
    O7R D7R O1W 3_456 0.971(14) 1.808(15) 2.773(17) 172.4(13)
    O8R D8R1 O3W 3_556 1.00(3) 1.94(3) 2.91(3) 163(3)
    O1W D1W1 O2W 4_646 0.988(13) 1.81(3) 2.80(3) 176(2)
    O1W D1W2 O2P . 0.999(13) 1.701(17) 2.692(19) 170.2(19)
    O2W D2W1 O3P 2_565 0.998(14) 1.678(19) 2.66(2) 166.4(18)
    O2W D2W2 O3C . 1.004(14) 1.65(2) 2.65(2) 176(2)
    O3W D3W1 O2P 3_456 0.978(14) 1.667(17) 2.63(2) 168.3(18)
    O3W D3W2 O3G . 0.982(13) 1.832(17) 2.813(19) 176.3(17)
    O4W D4W1 O4F . 1.004(17) 1.75(2) 2.75(3) 170(3)
    O4W D4W2 O2W 4_646 1.008(16) 1.98(3) 2.95(3) 162(2)
    O5W D5W1 O3G . 0.997(17) 1.98(3) 2.97(3) 168(3)
    O5W D5W2 O1W 3_456 0.995(17) 1.85(3) 2.84(3) 173(3)
    O7W D7W1 O4B 4_546 0.992(16) 1.673(19) 2.66(3) 171(3)
    O7W D7W2 O6W . 1.007(16) 1.94(3) 2.95(3) 179(3)
    O6W D6W1 O54G . 0.98 1.84(4) 2.81(4) 171.5(12)