#------------------------------------------------------------------------------
#$Date: 2022-01-27 12:46:53 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566177.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_1566177
loop_
_publ_author_name
'Baca, Svetlana G.'
'Amombo Noa, Francoise M.'
'Öhrström, Lars'
_publ_section_title
;
 Octanuclear heterometallic FeIII-CeIV pivalate clusters: From a close
 {Fe4Ce4(μ4-O)4} cage to an open {Fe4Ce4(μ4-O)2(μ3-O)2} core
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120038
_journal_paper_doi               10.1016/j.ica.2020.120038
_journal_volume                  515
_journal_year                    2021
_chemical_formula_sum            'C59 H122 Ce4 Fe4 N10 O33'
_chemical_formula_weight         2283.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                110.7302(10)
_cell_angle_beta                 98.5246(9)
_cell_angle_gamma                110.7346(10)
_cell_formula_units_Z            1
_cell_length_a                   12.20595(12)
_cell_length_b                   13.30987(16)
_cell_length_c                   15.93445(16)
_cell_measurement_reflns_used    21958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.076
_cell_measurement_theta_min      3.120
_cell_volume                     2150.71(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21958
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.060
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.944
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0305
_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)+(0.0461P)²+2.8929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6981
_reflns_number_total             7567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            SBS-191.cif
_cod_data_source_block           SBS-191
_cod_original_cell_volume        2150.71(4)
_cod_database_code               1566177
_shelx_shelxl_version_number     2016/6
_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   0.317
_shelx_estimated_absorpt_t_max   0.459
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
Ce1 Ce 0.47858(2) -0.12011(2) 0.14700(2) 0.01719(8) Uani 1 1 d . . . . .
Ce2 Ce 0.46952(2) 0.12198(2) 0.08159(2) 0.01509(7) Uani 1 1 d . . . . .
Fe1 Fe 0.22691(5) -0.16489(5) -0.01418(4) 0.01723(13) Uani 1 1 d . . . . .
Fe2 Fe 0.58704(5) 0.16679(5) 0.30481(4) 0.02018(14) Uani 1 1 d . . . . .
C1 C 0.7294(4) 0.0330(4) 0.3420(3) 0.0248(9) Uani 1 1 d . . . . .
C2 C 0.8324(4) 0.0298(4) 0.4077(3) 0.0317(10) Uani 1 1 d . . . . .
C3 C 0.8366(6) -0.0893(6) 0.3646(5) 0.0585(16) Uani 1 1 d . . . . .
H3A H 0.855950 -0.100369 0.305398 0.088 Uiso 1 1 calc R U . . .
H3B H 0.756259 -0.153749 0.351866 0.088 Uiso 1 1 calc R U . . .
H3C H 0.900284 -0.091083 0.408677 0.088 Uiso 1 1 calc R U . . .
C4 C 0.8047(6) 0.0501(6) 0.5019(4) 0.0543(15) Uani 1 1 d . . . . .
H4A H 0.725033 -0.014021 0.490869 0.081 Uiso 1 1 calc R U . . .
H4B H 0.801619 0.127324 0.528738 0.081 Uiso 1 1 calc R U . . .
H4C H 0.869694 0.050100 0.546085 0.081 Uiso 1 1 calc R U . . .
C5 C 0.9551(5) 0.1335(7) 0.4259(5) 0.0633(18) Uani 1 1 d . . . . .
H5A H 1.019817 0.140258 0.475041 0.095 Uiso 1 1 calc R U . . .
H5B H 0.946504 0.208147 0.446785 0.095 Uiso 1 1 calc R U . . .
H5C H 0.977424 0.118189 0.367553 0.095 Uiso 1 1 calc R U . . .
C6 C 0.6931(4) 0.3545(4) 0.4494(3) 0.0290(9) Uani 1 1 d . . . . .
C7 C 0.7691(5) 0.4626(4) 0.5438(3) 0.0363(11) Uani 1 1 d . . . . .
C8 C 0.8397(6) 0.4205(5) 0.6020(4) 0.0540(15) Uani 1 1 d . . . . .
H8A H 0.892995 0.393554 0.569164 0.081 Uiso 1 1 calc R U . . .
H8B H 0.780547 0.354324 0.609493 0.081 Uiso 1 1 calc R U . . .
H8C H 0.890202 0.487009 0.664420 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6862(6) 0.5020(5) 0.5939(4) 0.0558(16) Uani 1 1 d . . . . .
H9A H 0.736199 0.569973 0.655684 0.084 Uiso 1 1 calc R U . . .
H9B H 0.629268 0.435801 0.602557 0.084 Uiso 1 1 calc R U . . .
H9C H 0.639040 0.526097 0.556100 0.084 Uiso 1 1 calc R U . . .
C10 C 0.8618(5) 0.5624(5) 0.5307(4) 0.0467(13) Uani 1 1 d . . . . .
H10A H 0.818199 0.591440 0.495403 0.070 Uiso 1 1 calc R U . . .
H10B H 0.911678 0.532195 0.495496 0.070 Uiso 1 1 calc R U . . .
H10C H 0.915648 0.628035 0.592619 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7325(4) 0.3786(4) 0.1307(3) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.7873(4) 0.5153(4) 0.1802(3) 0.0294(10) Uani 1 1 d . . . . .
C13 C 0.8013(8) 0.5519(6) 0.2837(5) 0.073(2) Uani 1 1 d . . . . .
H13A H 0.858359 0.526258 0.310091 0.109 Uiso 1 1 calc R U . . .
H13B H 0.720785 0.514185 0.291204 0.109 Uiso 1 1 calc R U . . .
H13C H 0.834023 0.639068 0.317187 0.109 Uiso 1 1 calc R U . . .
C14 C 0.9083(7) 0.5720(5) 0.1664(8) 0.093(3) Uani 1 1 d . . . . .
H14A H 0.966921 0.548376 0.193484 0.139 Uiso 1 1 calc R U . . .
H14B H 0.940168 0.659175 0.197873 0.139 Uiso 1 1 calc R U . . .
H14C H 0.897410 0.545589 0.098687 0.139 Uiso 1 1 calc R U . . .
C15 C 0.6974(6) 0.5551(5) 0.1398(5) 0.0596(16) Uani 1 1 d . . . . .
H15A H 0.730878 0.642439 0.172373 0.089 Uiso 1 1 calc R U . . .
H15B H 0.617860 0.518678 0.149119 0.089 Uiso 1 1 calc R U . . .
H15C H 0.686014 0.529827 0.072174 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2357(4) -0.2712(4) 0.2111(3) 0.0296(9) Uani 1 1 d . . . . .
H16A H 0.206666 -0.215964 0.250238 0.036 Uiso 1 1 calc R U . . .
H16B H 0.197694 -0.347885 0.215113 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1927(4) -0.2929(4) 0.1095(3) 0.0320(10) Uani 1 1 d . . . . .
H17A H 0.200134 -0.363823 0.067363 0.038 Uiso 1 1 calc R U . . .
H17B H 0.104906 -0.308789 0.091634 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4138(5) -0.3146(4) 0.2408(4) 0.0363(11) Uani 1 1 d . . . . .
H18A H 0.362917 -0.369853 0.263039 0.044 Uiso 1 1 calc R U . . .
H18B H 0.500751 -0.277826 0.280464 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4023(5) -0.3832(4) 0.1395(4) 0.0366(11) Uani 1 1 d . . . . .
H19A H 0.451283 -0.429201 0.135684 0.044 Uiso 1 1 calc R U . . .
H19B H 0.315010 -0.440104 0.103067 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4189(4) -0.1288(4) 0.3488(3) 0.0330(10) Uani 1 1 d . . . . .
H20A H 0.505219 -0.111164 0.377384 0.040 Uiso 1 1 calc R U . . .
H20B H 0.368680 -0.159533 0.385397 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4130(5) -0.0148(4) 0.3535(3) 0.0354(11) Uani 1 1 d . . . . .
H21A H 0.326435 -0.026371 0.341624 0.043 Uiso 1 1 calc R U . . .
H21B H 0.461946 0.051467 0.417210 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4356(4) 0.3036(4) 0.2765(3) 0.0285(9) Uani 1 1 d . . . . .
H22A H 0.498637 0.372664 0.334609 0.034 Uiso 0.463(11) 1 calc R U P A 1
H22B H 0.360871 0.267381 0.292863 0.034 Uiso 0.463(11) 1 calc R U P A 1
H22C H 0.498637 0.372664 0.334609 0.034 Uiso 0.537(11) 1 calc R U P A 2
H22D H 0.360871 0.267381 0.292863 0.034 Uiso 0.537(11) 1 calc R U P A 2
C23 C 0.4044(4) 0.3457(4) 0.2027(3) 0.0249(9) Uani 1 1 d . . . . .
H23A H 0.353637 0.388555 0.220843 0.030 Uiso 1 1 calc R U . . .
H23B H 0.481454 0.402063 0.200320 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3343(4) 0.2847(4) 0.0334(3) 0.0287(9) Uani 1 1 d . . . . .
H24A H 0.414882 0.352545 0.049615 0.034 Uiso 1 1 calc R U . . .
H24B H 0.269821 0.313155 0.029603 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3086(4) 0.1844(4) -0.0614(3) 0.0303(10) Uani 1 1 d . . . . .
H25A H 0.222679 0.122272 -0.082921 0.036 Uiso 0.463(11) 1 calc R U P A 1
H25B H 0.318822 0.215945 -0.108857 0.036 Uiso 0.463(11) 1 calc R U P A 1
H25C H 0.222679 0.122272 -0.082921 0.036 Uiso 0.537(11) 1 calc R U P A 2
H25D H 0.318822 0.215945 -0.108857 0.036 Uiso 0.537(11) 1 calc R U P A 2
C26 C 0.2098(4) 0.1680(4) 0.1044(3) 0.0285(9) Uani 1 1 d D . . . .
H26A H 0.150920 0.141706 0.042497 0.034 Uiso 0.463(11) 1 calc R U P A 1
H26B H 0.185423 0.216797 0.154125 0.034 Uiso 0.463(11) 1 calc R U P A 1
H26C H 0.152207 0.198214 0.084603 0.034 Uiso 0.537(11) 1 calc R U P A 2
H26D H 0.210251 0.174022 0.168222 0.034 Uiso 0.537(11) 1 calc R U P A 2
C27 C 0.2016(7) 0.0563(7) 0.1186(6) 0.018(2) Uani 0.463(11) 1 d D U P A 1
H27A H 0.242369 0.079759 0.185602 0.022 Uiso 0.463(11) 1 calc R U P A 1
H27B H 0.114401 -0.001429 0.100485 0.022 Uiso 0.463(11) 1 calc R U P A 1
C27' C 0.1657(7) 0.0390(7) 0.0363(7) 0.035(2) Uani 0.537(11) 1 d D U P A 2
H27C H 0.088307 -0.011866 0.042297 0.042 Uiso 0.537(11) 1 calc R U P A 2
H27D H 0.149842 0.029518 -0.029483 0.042 Uiso 0.537(11) 1 calc R U P A 2
C28 C 0.1060(4) -0.2289(5) -0.2252(3) 0.0385(11) Uani 1 1 d . . . . .
H28A H 0.089895 -0.309949 -0.233540 0.058 Uiso 1 1 calc R U . . .
H28B H 0.129495 -0.217852 -0.278673 0.058 Uiso 1 1 calc R U . . .
H28C H 0.031374 -0.217491 -0.222307 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3359(10) 0.2691(14) 0.5042(13) 0.173(8) Uani 1 1 d . . . . .
H29A H 0.303506 0.223971 0.435254 0.260 Uiso 1 1 calc R U . . .
H29B H 0.376699 0.354858 0.521516 0.260 Uiso 1 1 calc R U . . .
H29C H 0.267843 0.252677 0.530913 0.260 Uiso 1 1 calc R U . . .
N1 N 0.3726(3) -0.2196(3) 0.2506(2) 0.0255(7) Uani 1 1 d . . . . .
N2 N 0.3362(3) 0.2432(3) 0.1082(2) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.0449(3) -0.2248(3) -0.0333(3) 0.0274(8) Uani 1 1 d . . . . .
N4 N -0.0366(3) -0.3224(4) -0.0842(3) 0.0339(9) Uani 1 1 d . . . . .
N5 N -0.1185(4) -0.4137(4) -0.1336(4) 0.0592(15) Uani 1 1 d . . . . .
O1 O 0.4112(2) -0.0870(2) 0.01506(18) 0.0163(5) Uani 1 1 d . . . . .
O2 O 0.5879(2) 0.0844(2) 0.17948(18) 0.0186(5) Uani 1 1 d . . . . .
O3 O 0.6594(3) -0.0604(3) 0.2685(2) 0.0261(6) Uani 1 1 d . . . . .
O4 O 0.7208(3) 0.1305(3) 0.3678(2) 0.0289(7) Uani 1 1 d . . . . .
O5 O 0.5942(3) 0.2713(3) 0.4429(2) 0.0287(7) Uani 1 1 d . . . . .
O6 O 0.7283(3) 0.3420(3) 0.3769(2) 0.0277(6) Uani 1 1 d . . . . .
O7 O 0.7997(3) 0.3336(3) 0.0960(2) 0.0263(6) Uani 1 1 d . . . . .
O8 O 0.6252(2) 0.3193(2) 0.1292(2) 0.0250(6) Uani 1 1 d . . . . .
O9 O 0.2652(2) -0.1914(2) 0.0987(2) 0.0233(6) Uani 1 1 d . . . . .
O10 O 0.4461(3) -0.3011(3) 0.1013(2) 0.0306(7) Uani 1 1 d . . . . .
O11 O 0.4601(3) 0.0144(3) 0.2849(2) 0.0240(6) Uani 1 1 d . . . . .
O12 O 0.4807(2) 0.2187(2) 0.2402(2) 0.0227(6) Uani 1 1 d . . . . .
O13 O 0.3917(2) 0.1342(2) -0.05216(19) 0.0209(6) Uani 1 1 d . . . . .
O14 O 0.2627(2) 0.0045(2) 0.0597(2) 0.0239(6) Uani 1 1 d . . . . .
O15 O 0.2041(2) -0.1435(3) -0.1394(2) 0.0258(6) Uani 1 1 d . . . . .
H15 H 0.266196 -0.111279 -0.151790 0.031 Uiso 1 1 d R U . . .
O16 O 0.4186(6) 0.2356(7) 0.5389(5) 0.102(2) Uani 1 1 d . . . . .
H16 H 0.482013 0.229588 0.518514 0.122 Uiso 1 1 d R U . . .
C30 C -0.020(3) 0.855(3) 0.141(2) 0.080(4) Uani 0.231(5) 1 d D U P A 1
H30A H -0.081313 0.810456 0.163713 0.120 Uiso 0.231(5) 1 calc R U P A 1
H30B H 0.010413 0.801664 0.102308 0.120 Uiso 0.231(5) 1 calc R U P A 1
H30C H -0.057066 0.885386 0.103369 0.120 Uiso 0.231(5) 1 calc R U P A 1
C30' C 0.081(3) 0.915(3) 0.206(3) 0.083(4) Uiso 0.269(5) 1 d D U P A 2
H30D H 0.063917 0.902281 0.260965 0.124 Uiso 0.269(5) 1 calc R U P A 2
H30E H 0.086172 0.844989 0.162078 0.124 Uiso 0.269(5) 1 calc R U P A 2
H30F H 0.014185 0.926466 0.174807 0.124 Uiso 0.269(5) 1 calc R U P A 2
O17 O 0.080(2) 0.952(2) 0.2194(18) 0.073(4) Uani 0.231(5) 1 d D U P A 1
H17 H 0.066246 1.012171 0.235609 0.087 Uiso 0.231(5) 1 calc R U P A 1
O17' O 0.1935(19) 1.0172(19) 0.2370(16) 0.085(4) Uiso 0.269(5) 1 d D U P A 2
H17' H 0.234821 1.002836 0.200472 0.102 Uiso 0.269(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 '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
O10 Ce1 O9 86.55(11) . .
O10 Ce1 O13 78.51(10) . 2_655
O9 Ce1 O13 128.17(10) . 2_655
O10 Ce1 O3 89.97(11) . .
O9 Ce1 O3 147.24(10) . .
O13 Ce1 O3 82.66(10) 2_655 .
O10 Ce1 O2 156.35(10) . .
O9 Ce1 O2 113.70(9) . .
O13 Ce1 O2 79.21(9) 2_655 .
O3 Ce1 O2 79.37(9) . .
O10 Ce1 O1 110.09(11) . .
O9 Ce1 O1 69.10(9) . .
O13 Ce1 O1 70.26(9) 2_655 .
O3 Ce1 O1 141.42(9) . .
O2 Ce1 O1 69.18(9) . .
O10 Ce1 O11 130.95(11) . .
O9 Ce1 O11 81.52(10) . .
O13 Ce1 O11 142.87(9) 2_655 .
O3 Ce1 O11 76.34(10) . .
O2 Ce1 O11 67.13(9) . .
O1 Ce1 O11 109.46(9) . .
O10 Ce1 N1 66.70(11) . .
O9 Ce1 N1 67.41(10) . .
O13 Ce1 N1 141.47(10) 2_655 .
O3 Ce1 N1 81.31(10) . .
O2 Ce1 N1 131.07(10) . .
O1 Ce1 N1 136.51(10) . .
O11 Ce1 N1 64.77(10) . .
O10 Ce1 Fe2 155.36(9) . .
O9 Ce1 Fe2 105.07(7) . .
O13 Ce1 Fe2 108.84(7) 2_655 .
O3 Ce1 Fe2 68.39(7) . .
O2 Ce1 Fe2 33.75(6) . .
O1 Ce1 Fe2 94.44(6) . .
O11 Ce1 Fe2 34.66(7) . .
N1 Ce1 Fe2 97.33(8) . .
O10 Ce1 Fe1 98.00(9) . .
O9 Ce1 Fe1 33.95(7) . .
O13 Ce1 Fe1 99.41(7) 2_655 .
O3 Ce1 Fe1 172.01(7) . .
O2 Ce1 Fe1 93.38(6) . .
O1 Ce1 Fe1 35.23(6) . .
O11 Ce1 Fe1 97.82(7) . .
N1 Ce1 Fe1 101.29(8) . .
Fe2 Ce1 Fe1 103.694(15) . .
O10 Ce1 Ce2 147.91(9) . .
O9 Ce1 Ce2 82.90(7) . .
O13 Ce1 Ce2 84.43(7) 2_655 .
O3 Ce1 Ce2 114.70(7) . .
O2 Ce1 Ce2 35.33(6) . .
O1 Ce1 Ce2 37.97(6) . .
O11 Ce1 Ce2 77.23(7) . .
N1 Ce1 Ce2 134.08(8) . .
Fe2 Ce1 Ce2 56.480(11) . .
Fe1 Ce1 Ce2 58.115(10) . .
O10 Ce1 Ce2 91.86(8) . 2_655
O9 Ce1 Ce2 97.83(7) . 2_655
O13 Ce1 Ce2 34.82(7) 2_655 2_655
O3 Ce1 Ce2 114.85(7) . 2_655
O2 Ce1 Ce2 74.04(6) . 2_655
O1 Ce1 Ce2 35.73(6) . 2_655
O11 Ce1 Ce2 136.76(7) . 2_655
N1 Ce1 Ce2 153.88(8) . 2_655
Fe2 Ce1 Ce2 107.571(12) . 2_655
Fe1 Ce1 Ce2 65.670(10) . 2_655
Ce2 Ce1 Ce2 59.945(6) . 2_655
O2 Ce2 O13 158.09(9) . .
O2 Ce2 O1 85.56(9) . 2_655
O13 Ce2 O1 72.78(9) . 2_655
O2 Ce2 O14 107.41(10) . .
O13 Ce2 O14 84.66(10) . .
O1 Ce2 O14 129.28(9) 2_655 .
O2 Ce2 O12 67.73(9) . .
O13 Ce2 O12 132.86(9) . .
O1 Ce2 O12 142.77(9) 2_655 .
O14 Ce2 O12 84.81(10) . .
O2 Ce2 O1 71.16(9) . .
O13 Ce2 O1 98.70(9) . .
O1 Ce2 O1 73.28(10) 2_655 .
O14 Ce2 O1 65.94(9) . .
O12 Ce2 O1 118.14(9) . .
O2 Ce2 O8 93.26(10) . .
O13 Ce2 O8 85.56(10) . .
O1 Ce2 O8 77.86(9) 2_655 .
O14 Ce2 O8 145.94(9) . .
O12 Ce2 O8 78.28(10) . .
O1 Ce2 O8 147.98(9) . .
O2 Ce2 N2 133.46(10) . .
O13 Ce2 N2 67.89(10) . .
O1 Ce2 N2 135.78(10) 2_655 .
O14 Ce2 N2 66.38(10) . .
O12 Ce2 N2 65.78(10) . .
O1 Ce2 N2 131.38(9) . .
O8 Ce2 N2 79.71(10) . .
O2 Ce2 Fe2 32.59(7) . .
O13 Ce2 Fe2 166.81(7) . .
O1 Ce2 Fe2 114.69(7) 2_655 .
O14 Ce2 Fe2 97.37(8) . .
O12 Ce2 Fe2 35.15(7) . .
O1 Ce2 Fe2 94.00(6) . .
O8 Ce2 Fe2 85.56(7) . .
N2 Ce2 Fe2 100.89(8) . .
O2 Ce2 Fe1 93.41(7) . .
O13 Ce2 Fe1 87.21(7) . .
O1 Ce2 Fe1 99.87(6) 2_655 .
O14 Ce2 Fe1 32.79(7) . .
O12 Ce2 Fe1 106.91(7) . .
O1 Ce2 Fe1 33.77(6) . .
O8 Ce2 Fe1 172.76(7) . .
N2 Ce2 Fe1 97.65(7) . .
Fe2 Ce2 Fe1 101.584(15) . .
O2 Ce2 Ce1 37.35(7) . .
O13 Ce2 Ce1 136.77(7) . .
O1 Ce2 Ce1 90.34(6) 2_655 .
O14 Ce2 Ce1 75.83(7) . .
O12 Ce2 Ce1 83.81(7) . .
O1 Ce2 Ce1 38.10(6) . .
O8 Ce2 Ce1 130.36(7) . .
N2 Ce2 Ce1 132.58(7) . .
Fe2 Ce2 Ce1 55.911(11) . .
Fe1 Ce2 Ce1 56.121(10) . .
O2 Ce2 Ce2 75.43(7) . 2_655
O13 Ce2 Ce2 85.05(7) . 2_655
O1 Ce2 Ce2 37.24(6) 2_655 2_655
O14 Ce2 Ce2 97.55(7) . 2_655
O12 Ce2 Ce2 141.92(7) . 2_655
O1 Ce2 Ce2 36.04(6) . 2_655
O8 Ce2 Ce2 113.99(6) . 2_655
N2 Ce2 Ce2 149.09(8) . 2_655
Fe2 Ce2 Ce2 107.498(13) . 2_655
Fe1 Ce2 Ce2 65.164(11) . 2_655
Ce1 Ce2 Ce2 60.419(6) . 2_655
O9 Fe1 O14 94.06(13) . .
O9 Fe1 N3 95.31(14) . .
O14 Fe1 N3 93.57(13) . .
O9 Fe1 O1 84.22(11) . .
O14 Fe1 O1 80.10(10) . .
N3 Fe1 O1 173.60(13) . .
O9 Fe1 O7 88.98(12) . 2_655
O14 Fe1 O7 175.05(12) . 2_655
N3 Fe1 O7 90.03(13) . 2_655
O1 Fe1 O7 96.34(11) . 2_655
O9 Fe1 O15 172.46(12) . .
O14 Fe1 O15 90.01(12) . .
N3 Fe1 O15 90.77(14) . .
O1 Fe1 O15 90.23(11) . .
O7 Fe1 O15 86.54(12) 2_655 .
O9 Fe1 Ce1 41.17(7) . .
O14 Fe1 Ce1 88.59(9) . .
N3 Fe1 Ce1 136.42(11) . .
O1 Fe1 Ce1 43.15(8) . .
O7 Fe1 Ce1 91.14(9) 2_655 .
O15 Fe1 Ce1 132.79(8) . .
O9 Fe1 Ce2 95.12(8) . .
O14 Fe1 Ce2 39.83(7) . .
N3 Fe1 Ce2 132.82(11) . .
O1 Fe1 Ce2 41.08(7) . .
O7 Fe1 Ce2 136.02(8) 2_655 .
O15 Fe1 Ce2 83.94(8) . .
Ce1 Fe1 Ce2 65.764(11) . .
O2 Fe2 O11 86.43(12) . .
O2 Fe2 O12 82.65(11) . .
O11 Fe2 O12 98.54(12) . .
O2 Fe2 O4 94.22(12) . .
O11 Fe2 O4 89.82(12) . .
O12 Fe2 O4 170.84(12) . .
O2 Fe2 O6 113.01(11) . .
O11 Fe2 O6 159.22(12) . .
O12 Fe2 O6 91.47(12) . .
O4 Fe2 O6 81.80(12) . .
O2 Fe2 O5 175.28(12) . .
O11 Fe2 O5 98.13(12) . .
O12 Fe2 O5 95.40(12) . .
O4 Fe2 O5 87.05(12) . .
O6 Fe2 O5 62.64(11) . .
O2 Fe2 C6 144.27(13) . .
O11 Fe2 C6 128.75(13) . .
O12 Fe2 C6 96.00(13) . .
O4 Fe2 C6 81.49(14) . .
O6 Fe2 C6 31.28(13) . .
O5 Fe2 C6 31.47(13) . .
O2 Fe2 Ce1 43.87(8) . .
O11 Fe2 Ce1 44.39(8) . .
O12 Fe2 Ce1 100.53(8) . .
O4 Fe2 Ce1 82.82(9) . .
O6 Fe2 Ce1 150.82(8) . .
O5 Fe2 Ce1 140.85(9) . .
C6 Fe2 Ce1 162.93(11) . .
O2 Fe2 Ce2 39.82(8) . .
O11 Fe2 Ce2 92.63(9) . .
O12 Fe2 Ce2 42.84(8) . .
O4 Fe2 Ce2 133.55(9) . .
O6 Fe2 Ce2 106.94(9) . .
O5 Fe2 Ce2 138.12(9) . .
C6 Fe2 Ce2 128.93(11) . .
Ce1 Fe2 Ce2 67.609(12) . .
O3 C1 O4 124.9(4) . .
O3 C1 C2 118.4(4) . .
O4 C1 C2 116.7(4) . .
C3 C2 C5 111.4(5) . .
C3 C2 C1 110.6(4) . .
C5 C2 C1 108.4(4) . .
C3 C2 C4 110.4(5) . .
C5 C2 C4 108.6(5) . .
C1 C2 C4 107.3(4) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O6 C6 O5 118.7(4) . .
O6 C6 C7 121.4(4) . .
O5 C6 C7 119.9(4) . .
O6 C6 Fe2 59.1(2) . .
O5 C6 Fe2 59.9(2) . .
C7 C6 Fe2 171.9(3) . .
C9 C7 C10 112.0(5) . .
C9 C7 C6 110.3(4) . .
C10 C7 C6 110.7(4) . .
C9 C7 C8 109.2(5) . .
C10 C7 C8 108.7(5) . .
C6 C7 C8 105.8(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O8 C11 O7 124.7(4) . .
O8 C11 C12 118.1(3) . .
O7 C11 C12 117.2(3) . .
C14 C12 C13 110.8(6) . .
C14 C12 C15 109.1(6) . .
C13 C12 C15 108.9(5) . .
C14 C12 C11 111.5(4) . .
C13 C12 C11 107.5(4) . .
C15 C12 C11 109.0(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 C17 113.1(3) . .
N1 C16 H16A 109.0 . .
C17 C16 H16A 109.0 . .
N1 C16 H16B 109.0 . .
C17 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
O9 C17 C16 109.7(4) . .
O9 C17 H17A 109.7 . .
C16 C17 H17A 109.7 . .
O9 C17 H17B 109.7 . .
C16 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
N1 C18 C19 110.4(4) . .
N1 C18 H18A 109.6 . .
C19 C18 H18A 109.6 . .
N1 C18 H18B 109.6 . .
C19 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
O10 C19 C18 108.6(4) . .
O10 C19 H19A 110.0 . .
C18 C19 H19A 110.0 . .
O10 C19 H19B 110.0 . .
C18 C19 H19B 110.0 . .
H19A C19 H19B 108.3 . .
N1 C20 C21 110.3(4) . .
N1 C20 H20A 109.6 . .
C21 C20 H20A 109.6 . .
N1 C20 H20B 109.6 . .
C21 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
O11 C21 C20 109.7(4) . .
O11 C21 H21A 109.7 . .
C20 C21 H21A 109.7 . .
O11 C21 H21B 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
O12 C22 C23 109.4(3) . .
O12 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
O12 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
O12 C22 H22C 109.8 . .
C23 C22 H22C 109.8 . .
O12 C22 H22D 109.8 . .
C23 C22 H22D 109.8 . .
H22C C22 H22D 108.2 . .
N2 C23 C22 110.9(3) . .
N2 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
N2 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.0 . .
N2 C24 C25 110.7(4) . .
N2 C24 H24A 109.5 . .
C25 C24 H24A 109.5 . .
N2 C24 H24B 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
O13 C25 C24 109.1(3) . .
O13 C25 H25A 109.9 . .
C24 C25 H25A 109.9 . .
O13 C25 H25B 109.9 . .
C24 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
O13 C25 H25C 109.9 . .
C24 C25 H25C 109.9 . .
O13 C25 H25D 109.9 . .
C24 C25 H25D 109.9 . .
H25C C25 H25D 108.3 . .
N2 C26 C27' 111.2(4) . .
N2 C26 C27 112.3(4) . .
N2 C26 H26A 109.1 . .
C27 C26 H26A 109.1 . .
N2 C26 H26B 109.1 . .
C27 C26 H26B 109.1 . .
H26A C26 H26B 107.9 . .
N2 C26 H26C 109.4 . .
C27' C26 H26C 109.4 . .
N2 C26 H26D 109.4 . .
C27' C26 H26D 109.4 . .
H26C C26 H26D 108.0 . .
O14 C27 C26 106.5(5) . .
O14 C27 H27A 110.4 . .
C26 C27 H27A 110.4 . .
O14 C27 H27B 110.4 . .
C26 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
O14 C27' C26 107.2(6) . .
O14 C27' H27C 110.3 . .
C26 C27' H27C 110.3 . .
O14 C27' H27D 110.3 . .
C26 C27' H27D 110.3 . .
H27C C27' H27D 108.5 . .
O15 C28 H28A 109.5 . .
O15 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O15 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O16 C29 H29A 109.5 . .
O16 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O16 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C20 N1 C18 111.2(4) . .
C20 N1 C16 111.9(3) . .
C18 N1 C16 111.4(3) . .
C20 N1 Ce1 108.8(2) . .
C18 N1 Ce1 103.6(3) . .
C16 N1 Ce1 109.5(2) . .
C23 N2 C24 110.8(3) . .
C23 N2 C26 110.9(3) . .
C24 N2 C26 112.2(3) . .
C23 N2 Ce2 105.4(2) . .
C24 N2 Ce2 105.8(2) . .
C26 N2 Ce2 111.5(2) . .
N4 N3 Fe1 128.8(3) . .
N5 N4 N3 176.8(5) . .
Fe1 O1 Ce2 129.62(12) . 2_655
Fe1 O1 Ce2 105.16(10) . .
Ce2 O1 Ce2 106.72(10) 2_655 .
Fe1 O1 Ce1 101.61(10) . .
Ce2 O1 Ce1 107.23(10) 2_655 .
Ce2 O1 Ce1 103.93(10) . .
Fe2 O2 Ce2 107.59(12) . .
Fe2 O2 Ce1 102.38(11) . .
Ce2 O2 Ce1 107.32(10) . .
C1 O3 Ce1 135.4(3) . .
C1 O4 Fe2 128.3(3) . .
C6 O5 Fe2 88.7(2) . .
C6 O6 Fe2 89.6(3) . .
C11 O7 Fe1 134.6(3) . 2_655
C11 O8 Ce2 144.3(3) . .
C17 O9 Fe1 124.7(3) . .
C17 O9 Ce1 118.4(3) . .
Fe1 O9 Ce1 104.87(11) . .
C19 O10 Ce1 132.0(3) . .
C21 O11 Fe2 127.4(3) . .
C21 O11 Ce1 126.2(3) . .
Fe2 O11 Ce1 100.95(11) . .
C22 O12 Fe2 131.3(3) . .
C22 O12 Ce2 126.2(3) . .
Fe2 O12 Ce2 102.02(11) . .
C25 O13 Ce2 124.6(2) . .
C25 O13 Ce1 122.6(3) . 2_655
Ce2 O13 Ce1 109.15(10) . 2_655
C27 O14 Fe1 131.1(3) . .
C27' O14 Fe1 116.5(4) . .
C27 O14 Ce2 118.6(4) . .
C27' O14 Ce2 121.8(4) . .
Fe1 O14 Ce2 107.38(11) . .
C28 O15 Fe1 123.7(3) . .
C28 O15 H15 109.5 . .
Fe1 O15 H15 118.0 . .
C29 O16 H16 127.0 . .
O17 C30 H30A 109.5 . .
O17 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O17 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O17' C30' H30D 109.5 . .
O17' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
O17' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C30 O17 H17 109.5 . .
C30' O17' H17' 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O10 2.118(3) .
Ce1 O9 2.327(3) .
Ce1 O13 2.355(3) 2_655
Ce1 O3 2.378(3) .
Ce1 O2 2.384(3) .
Ce1 O1 2.385(3) .
Ce1 O11 2.394(3) .
Ce1 N1 2.668(3) .
Ce1 Fe2 3.3605(6) .
Ce1 Fe1 3.4159(6) .
Ce1 Ce2 3.7518(3) .
Ce1 Ce2 3.7815(3) 2_655
Ce2 O2 2.273(3) .
Ce2 O13 2.286(3) .
Ce2 O1 2.312(2) 2_655
Ce2 O14 2.345(3) .
Ce2 O12 2.352(3) .
Ce2 O1 2.378(2) .
Ce2 O8 2.390(3) .
Ce2 N2 2.648(3) .
Ce2 Fe2 3.3830(6) .
Ce2 Fe1 3.4937(6) .
Ce2 Ce2 3.7636(4) 2_655
Fe1 O9 1.974(3) .
Fe1 O14 1.983(3) .
Fe1 N3 2.009(3) .
Fe1 O1 2.012(2) .
Fe1 O7 2.034(3) 2_655
Fe1 O15 2.105(3) .
Fe2 O2 1.912(3) .
Fe2 O11 1.947(3) .
Fe2 O12 1.991(3) .
Fe2 O4 2.079(3) .
Fe2 O6 2.098(3) .
Fe2 O5 2.115(3) .
Fe2 C6 2.445(5) .
C1 O3 1.251(5) .
C1 O4 1.264(5) .
C1 C2 1.536(6) .
C2 C3 1.511(8) .
C2 C5 1.535(8) .
C2 C4 1.540(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 O6 1.269(5) .
C6 O5 1.277(5) .
C6 C7 1.517(6) .
C7 C9 1.502(7) .
C7 C10 1.513(7) .
C7 C8 1.546(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O8 1.258(5) .
C11 O7 1.259(5) .
C11 C12 1.532(6) .
C12 C14 1.492(8) .
C12 C13 1.509(8) .
C12 C15 1.530(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N1 1.493(6) .
C16 C17 1.513(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O9 1.415(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N1 1.486(6) .
C18 C19 1.503(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O10 1.415(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N1 1.465(6) .
C20 C21 1.520(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O11 1.416(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O12 1.411(5) .
C22 C23 1.525(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 H22C 0.9900 .
C22 H22D 0.9900 .
C23 N2 1.480(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N2 1.481(6) .
C24 C25 1.516(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O13 1.416(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 H25C 0.9900 .
C25 H25D 0.9900 .
C26 N2 1.490(5) .
C26 C27' 1.506(9) .
C26 C27 1.553(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 H26C 0.9900 .
C26 H26D 0.9900 .
C27 O14 1.423(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27' O14 1.459(9) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C28 O15 1.431(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O16 1.361(11) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
N3 N4 1.197(5) .
N4 N5 1.152(6) .
O15 H15 0.8199 .
O16 H16 0.9000 .
C30 O17 1.413(18) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30' O17' 1.41(2) .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
O17 H17 0.8400 .
O17' H17' 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16B N5 0.99 2.69 3.566(7) 147.9 2_545
C21 H21A O17' 0.99 2.51 3.27(2) 133.5 1_545
C21 H21B O5 0.99 2.64 3.269(5) 121.9 .
C23 H23B O8 0.99 2.58 3.173(5) 118.6 .
C26 H26C N3 0.99 2.61 3.571(5) 163.8 2
C26 H26C N4 0.99 2.53 3.485(6) 162.9 2
C26 H26D O17' 0.99 2.64 3.37(2) 130.7 1_545
C27 H27A O12 0.99 2.63 3.145(9) 112.2 .
C27 H27B O17 0.99 2.25 2.75(3) 110.0 1_545
C27' H27C N3 0.99 2.47 2.971(9) 111.0 .
C28 H28A O7 0.98 2.58 3.158(6) 118.1 2_655
O15 H15 O2 0.82 1.84 2.627(4) 160.0 2_655
O16 H16 O5 0.90 2.01 2.815(7) 147.3 .
C30 H30B N3 0.98 2.19 2.94(3) 131.8 1_565
C30 H30B N4 0.98 2.69 3.46(3) 135.3 1_565
O17' H17' O14 0.84 2.32 3.03(2) 142.1 1_565
