# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2108072'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H113 Cr3 Gd3 N3 O30'
_chemical_formula_weight         1924.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.8817(4)
_cell_length_b                   12.7992(5)
_cell_length_c                   15.9038(6)
_cell_angle_alpha                70.902(3)
_cell_angle_beta                 73.484(3)
_cell_angle_gamma                86.308(3)
_cell_volume                     2190.08(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8225
_cell_measurement_theta_min      3.8890
_cell_measurement_theta_max      27.9700

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.666
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.94192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            17407
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13972
_reflns_number_gt                12408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 201)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.113(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13972
_refine_ls_number_parameters     857
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5316(19) 0.3279(14) 0.2705(14) 0.085(6) Uani 1 1 d . . . . .
H1A H 0.4479 0.3343 0.2840 0.127 Uiso 1 1 calc R U . . .
H1B H 0.5671 0.3970 0.2626 0.127 Uiso 1 1 calc R U . . .
H1C H 0.5609 0.3091 0.2147 0.127 Uiso 1 1 calc R U . . .
C2A C 0.497(2) 0.278(3) 0.428(2) 0.045(6) Uani 0.5 1 d D . P A 1
H2A1 H 0.5519 0.3227 0.4381 0.054 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.4368 0.3272 0.4083 0.054 Uiso 0.5 1 calc R U P A 1
C3A C 0.442(6) 0.197(5) 0.515(7) 0.08(2) Uani 0.5 1 d D . P A 1
H3A1 H 0.4839 0.1960 0.5597 0.093 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.3622 0.2176 0.5381 0.093 Uiso 0.5 1 calc R U P A 1
C4A C 0.688(3) 0.217(6) 0.341(5) 0.063(13) Uani 0.5 1 d D . P A 1
H4A1 H 0.7311 0.2454 0.2761 0.076 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.7152 0.2572 0.3737 0.076 Uiso 0.5 1 calc R U P A 1
C5A C 0.713(19) 0.10(2) 0.376(19) 0.09(4) Uani 0.5 1 d D . P A 1
H5A1 H 0.7855 0.0890 0.3346 0.109 Uiso 0.5 1 calc R U P A 1
H5A2 H 0.7273 0.0899 0.4356 0.109 Uiso 0.5 1 calc R U P A 1
C2B C 0.553(3) 0.266(3) 0.435(2) 0.045(6) Uani 0.5 1 d D . P A 2
H2B1 H 0.6307 0.2743 0.4407 0.054 Uiso 0.5 1 calc R U P A 2
H2B2 H 0.5136 0.3358 0.4321 0.054 Uiso 0.5 1 calc R U P A 2
C3B C 0.492(6) 0.185(5) 0.509(7) 0.08(2) Uani 0.5 1 d D . P A 2
H3B1 H 0.4293 0.2217 0.5418 0.093 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.5441 0.1589 0.5478 0.093 Uiso 0.5 1 calc R U P A 2
C4B C 0.683(3) 0.212(7) 0.306(5) 0.063(13) Uani 0.5 1 d D . P A 2
H4B1 H 0.6903 0.2198 0.2420 0.076 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.7367 0.2669 0.3055 0.076 Uiso 0.5 1 calc R U P A 2
C5B C 0.721(19) 0.10(2) 0.350(19) 0.09(4) Uani 0.5 1 d D . P A 2
H5B1 H 0.7829 0.0810 0.3053 0.109 Uiso 0.5 1 calc R U P A 2
H5B2 H 0.7527 0.1058 0.3995 0.109 Uiso 0.5 1 calc R U P A 2
C6 C 1.0171(12) -0.3814(16) 0.5306(13) 0.067(5) Uani 1 1 d . . . . .
H6A H 1.0182 -0.3964 0.4751 0.100 Uiso 1 1 calc R U . . .
H6B H 1.0932 -0.3537 0.5247 0.100 Uiso 1 1 calc R U . . .
H6C H 0.9976 -0.4484 0.5824 0.100 Uiso 1 1 calc R U . . .
C7A C 0.969(3) -0.202(2) 0.4569(18) 0.051(6) Uani 0.5 1 d D . P B 1
H7A1 H 1.0210 -0.1540 0.4659 0.061 Uiso 0.5 1 calc R U P B 1
H7A2 H 1.0140 -0.2308 0.4085 0.061 Uiso 0.5 1 calc R U P B 1
C8A C 0.8863(19) -0.144(4) 0.429(5) 0.060(11) Uani 0.5 1 d D . P B 1
H8A1 H 0.9062 -0.1294 0.3623 0.072 Uiso 0.5 1 calc R U P B 1
H8A2 H 0.8916 -0.0726 0.4373 0.072 Uiso 0.5 1 calc R U P B 1
C9A C 0.915(4) -0.265(3) 0.628(2) 0.053(7) Uani 0.5 1 d D . P B 1
H9A1 H 0.9569 -0.1951 0.6097 0.063 Uiso 0.5 1 calc R U P B 1
H9A2 H 0.9492 -0.3199 0.6710 0.063 Uiso 0.5 1 calc R U P B 1
C10A C 0.789(3) -0.253(3) 0.675(3) 0.058(9) Uani 0.5 1 d D . P B 1
H10A H 0.7782 -0.2832 0.7410 0.070 Uiso 0.5 1 calc R U P B 1
H10B H 0.7742 -0.1747 0.6603 0.070 Uiso 0.5 1 calc R U P B 1
C7B C 0.957(3) -0.177(2) 0.493(2) 0.051(6) Uani 0.5 1 d D . P B 2
H7B1 H 0.9771 -0.1429 0.5328 0.061 Uiso 0.5 1 calc R U P B 2
H7B2 H 1.0261 -0.1712 0.4408 0.061 Uiso 0.5 1 calc R U P B 2
C8B C 0.864(2) -0.116(4) 0.458(5) 0.060(11) Uani 0.5 1 d D . P B 2
H8B1 H 0.8367 -0.0628 0.4903 0.072 Uiso 0.5 1 calc R U P B 2
H8B2 H 0.8977 -0.0737 0.3928 0.072 Uiso 0.5 1 calc R U P B 2
C9B C 0.903(4) -0.316(3) 0.6452(16) 0.053(7) Uani 0.5 1 d D . P B 2
H9B1 H 0.9393 -0.3851 0.6712 0.063 Uiso 0.5 1 calc R U P B 2
H9B2 H 0.9442 -0.2579 0.6520 0.063 Uiso 0.5 1 calc R U P B 2
C10B C 0.790(3) -0.322(3) 0.700(3) 0.058(9) Uani 0.5 1 d D . P B 2
H10C H 0.7834 -0.2690 0.7329 0.070 Uiso 0.5 1 calc R U P B 2
H10D H 0.7752 -0.3951 0.7461 0.070 Uiso 0.5 1 calc R U P B 2
C11 C 0.299(2) -0.1261(18) 0.9870(13) 0.089(6) Uani 1 1 d . . . . .
H11A H 0.2232 -0.1062 0.9779 0.134 Uiso 1 1 calc R U . . .
H11B H 0.2970 -0.2027 1.0236 0.134 Uiso 1 1 calc R U . . .
H11C H 0.3204 -0.0813 1.0185 0.134 Uiso 1 1 calc R U . . .
C12A C 0.479(5) -0.181(4) 0.922(7) 0.09(2) Uani 0.5 1 d D . P C 1
H12A H 0.4413 -0.2482 0.9699 0.113 Uiso 0.5 1 calc R U P C 1
H12B H 0.5229 -0.1460 0.9485 0.113 Uiso 0.5 1 calc R U P C 1
C13A C 0.560(12) -0.212(13) 0.846(7) 0.09(3) Uani 0.5 1 d D . P C 1
H13A H 0.6199 -0.1534 0.8109 0.112 Uiso 0.5 1 calc R U P C 1
H13B H 0.5996 -0.2788 0.8712 0.112 Uiso 0.5 1 calc R U P C 1
C14A C 0.423(6) 0.009(3) 0.843(6) 0.065(12) Uani 0.5 1 d D . P C 1
H14A H 0.3685 0.0580 0.8688 0.078 Uiso 0.5 1 calc R U P C 1
H14B H 0.5013 0.0252 0.8440 0.078 Uiso 0.5 1 calc R U P C 1
C15A C 0.421(8) 0.023(3) 0.752(5) 0.088(17) Uani 0.5 1 d D . P C 1
H15A H 0.3849 0.0935 0.7328 0.105 Uiso 0.5 1 calc R U P C 1
H15B H 0.5023 0.0336 0.7163 0.105 Uiso 0.5 1 calc R U P C 1
C12B C 0.509(4) -0.132(4) 0.892(7) 0.09(2) Uani 0.5 1 d D . P C 2
H12C H 0.5115 -0.1889 0.9494 0.113 Uiso 0.5 1 calc R U P C 2
H12D H 0.5489 -0.0663 0.8881 0.113 Uiso 0.5 1 calc R U P C 2
C13B C 0.576(13) -0.172(13) 0.811(8) 0.09(3) Uani 0.5 1 d D . P C 2
H13C H 0.6126 -0.1085 0.7582 0.112 Uiso 0.5 1 calc R U P C 2
H13D H 0.6383 -0.2197 0.8285 0.112 Uiso 0.5 1 calc R U P C 2
C14B C 0.377(6) 0.009(2) 0.841(6) 0.065(12) Uani 0.5 1 d D . P C 2
H14C H 0.3055 0.0342 0.8754 0.078 Uiso 0.5 1 calc R U P C 2
H14D H 0.4413 0.0499 0.8438 0.078 Uiso 0.5 1 calc R U P C 2
C15B C 0.375(8) 0.046(3) 0.745(5) 0.088(17) Uani 0.5 1 d D . P C 2
H15C H 0.3057 0.0888 0.7390 0.105 Uiso 0.5 1 calc R U P C 2
H15D H 0.4439 0.0936 0.7070 0.105 Uiso 0.5 1 calc R U P C 2
C16 C 0.2224(13) 0.1301(12) 0.4372(11) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.1216(13) 0.2049(13) 0.4180(12) 0.060(4) Uani 1 1 d D . . . .
C18A C 0.121(4) 0.300(3) 0.454(3) 0.085(9) Uiso 0.5 1 d D . P D 1
H18A H 0.0579 0.3473 0.4420 0.128 Uiso 0.5 1 calc R U P D 1
H18B H 0.1120 0.2720 0.5196 0.128 Uiso 0.5 1 calc R U P D 1
H18C H 0.1946 0.3414 0.4235 0.128 Uiso 0.5 1 calc R U P D 1
C19A C 0.000(3) 0.140(4) 0.477(3) 0.082(9) Uiso 0.5 1 d D . P D 1
H19A H -0.0066 0.0775 0.4579 0.123 Uiso 0.5 1 calc R U P D 1
H19B H -0.0035 0.1151 0.5417 0.123 Uiso 0.5 1 calc R U P D 1
H19C H -0.0637 0.1884 0.4674 0.123 Uiso 0.5 1 calc R U P D 1
C20A C 0.132(4) 0.255(4) 0.314(2) 0.084(9) Uiso 0.5 1 d D . P D 1
H20A H 0.1321 0.1963 0.2886 0.125 Uiso 0.5 1 calc R U P D 1
H20B H 0.0662 0.3008 0.3056 0.125 Uiso 0.5 1 calc R U P D 1
H20C H 0.2034 0.2984 0.2831 0.125 Uiso 0.5 1 calc R U P D 1
C18B C 0.096(4) 0.267(4) 0.487(3) 0.085(9) Uiso 0.5 1 d D . P D 2
H18D H 0.0325 0.3161 0.4778 0.128 Uiso 0.5 1 calc R U P D 2
H18E H 0.0743 0.2157 0.5487 0.128 Uiso 0.5 1 calc R U P D 2
H18F H 0.1646 0.3097 0.4780 0.128 Uiso 0.5 1 calc R U P D 2
C19B C 0.010(3) 0.132(3) 0.437(3) 0.082(9) Uiso 0.5 1 d D . P D 2
H19D H 0.0247 0.0918 0.3937 0.123 Uiso 0.5 1 calc R U P D 2
H19E H -0.0082 0.0808 0.4990 0.123 Uiso 0.5 1 calc R U P D 2
H19F H -0.0557 0.1788 0.4300 0.123 Uiso 0.5 1 calc R U P D 2
C20B C 0.158(4) 0.300(3) 0.325(2) 0.084(9) Uiso 0.5 1 d D . P D 2
H20D H 0.1764 0.2696 0.2747 0.125 Uiso 0.5 1 calc R U P D 2
H20E H 0.0938 0.3492 0.3196 0.125 Uiso 0.5 1 calc R U P D 2
H20F H 0.2251 0.3395 0.3221 0.125 Uiso 0.5 1 calc R U P D 2
C21 C 0.5588(13) 0.0192(12) 0.2175(9) 0.046(3) Uani 1 1 d . . . . .
C22 C 0.5910(14) 0.0572(14) 0.1107(10) 0.055(4) Uani 1 1 d . . . . .
C23 C 0.670(3) 0.148(3) 0.0693(17) 0.182(18) Uani 1 1 d . . . . .
H23A H 0.6386 0.2067 0.0939 0.273 Uiso 1 1 calc R U . . .
H23B H 0.7436 0.1272 0.0821 0.273 Uiso 1 1 calc R U . . .
H23C H 0.6808 0.1737 0.0036 0.273 Uiso 1 1 calc R U . . .
C24 C 0.477(3) 0.082(2) 0.0818(17) 0.133(11) Uani 1 1 d . . . . .
H24A H 0.4251 0.0175 0.1113 0.199 Uiso 1 1 calc R U . . .
H24B H 0.4397 0.1427 0.1001 0.199 Uiso 1 1 calc R U . . .
H24C H 0.4946 0.1001 0.0157 0.199 Uiso 1 1 calc R U . . .
C25 C 0.629(2) -0.042(2) 0.0781(13) 0.111(8) Uani 1 1 d . . . . .
H25A H 0.5701 -0.1003 0.1100 0.166 Uiso 1 1 calc R U . . .
H25B H 0.6392 -0.0211 0.0126 0.166 Uiso 1 1 calc R U . . .
H25C H 0.7020 -0.0676 0.0912 0.166 Uiso 1 1 calc R U . . .
C26 C 0.8018(12) -0.3360(12) 0.3475(10) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.8714(12) -0.3811(14) 0.2721(11) 0.052(4) Uani 1 1 d D . . . .
C28A C 0.998(3) -0.354(4) 0.247(3) 0.081(8) Uiso 0.5 1 d D . P E 1
H28A H 1.0102 -0.2757 0.2294 0.121 Uiso 0.5 1 calc R U P E 1
H28B H 1.0280 -0.3906 0.2989 0.121 Uiso 0.5 1 calc R U P E 1
H28C H 1.0389 -0.3791 0.1957 0.121 Uiso 0.5 1 calc R U P E 1
C29A C 0.819(3) -0.346(3) 0.188(2) 0.075(8) Uiso 0.5 1 d D . P E 1
H29A H 0.7368 -0.3653 0.2096 0.112 Uiso 0.5 1 calc R U P E 1
H29B H 0.8295 -0.2670 0.1589 0.112 Uiso 0.5 1 calc R U P E 1
H29C H 0.8585 -0.3824 0.1449 0.112 Uiso 0.5 1 calc R U P E 1
C30A C 0.849(6) -0.504(3) 0.300(5) 0.119(13) Uiso 0.5 1 d D . P E 1
H30A H 0.7661 -0.5194 0.3159 0.179 Uiso 0.5 1 calc R U P E 1
H30B H 0.8887 -0.5299 0.2491 0.179 Uiso 0.5 1 calc R U P E 1
H30C H 0.8778 -0.5414 0.3523 0.179 Uiso 0.5 1 calc R U P E 1
C28B C 0.986(3) -0.424(4) 0.284(3) 0.081(8) Uiso 0.5 1 d D . P E 2
H28D H 1.0250 -0.4515 0.2337 0.121 Uiso 0.5 1 calc R U P E 2
H28E H 1.0330 -0.3664 0.2839 0.121 Uiso 0.5 1 calc R U P E 2
H28F H 0.9737 -0.4837 0.3415 0.121 Uiso 0.5 1 calc R U P E 2
C29B C 0.866(4) -0.311(3) 0.174(2) 0.075(8) Uiso 0.5 1 d D . P E 2
H29D H 0.7875 -0.2880 0.1757 0.112 Uiso 0.5 1 calc R U P E 2
H29E H 0.9179 -0.2471 0.1518 0.112 Uiso 0.5 1 calc R U P E 2
H29F H 0.8908 -0.3544 0.1331 0.112 Uiso 0.5 1 calc R U P E 2
C30B C 0.810(6) -0.490(3) 0.288(5) 0.119(13) Uiso 0.5 1 d D . P E 2
H30D H 0.7312 -0.4756 0.2829 0.179 Uiso 0.5 1 calc R U P E 2
H30E H 0.8522 -0.5230 0.2430 0.179 Uiso 0.5 1 calc R U P E 2
H30F H 0.8066 -0.5390 0.3493 0.179 Uiso 0.5 1 calc R U P E 2
C31 C 0.6878(12) -0.5537(11) 0.6752(10) 0.042(3) Uani 1 1 d . . . . .
C32 C 0.7136(13) -0.6757(12) 0.7088(11) 0.055(4) Uani 1 1 d . . . . .
C33 C 0.838(2) -0.6912(19) 0.713(3) 0.163(16) Uani 1 1 d . . . . .
H33A H 0.8895 -0.6507 0.6535 0.244 Uiso 1 1 calc R U . . .
H33B H 0.8490 -0.6644 0.7595 0.244 Uiso 1 1 calc R U . . .
H33C H 0.8548 -0.7684 0.7270 0.244 Uiso 1 1 calc R U . . .
C34 C 0.707(3) -0.723(2) 0.635(2) 0.140(12) Uani 1 1 d . . . . .
H34A H 0.7616 -0.6835 0.5774 0.209 Uiso 1 1 calc R U . . .
H34B H 0.7262 -0.7998 0.6529 0.209 Uiso 1 1 calc R U . . .
H34C H 0.6288 -0.7163 0.6284 0.209 Uiso 1 1 calc R U . . .
C35 C 0.630(2) -0.7360(17) 0.7974(17) 0.111(9) Uani 1 1 d . . . . .
H35A H 0.5515 -0.7240 0.7923 0.167 Uiso 1 1 calc R U . . .
H35B H 0.6453 -0.8136 0.8127 0.167 Uiso 1 1 calc R U . . .
H35C H 0.6394 -0.7096 0.8452 0.167 Uiso 1 1 calc R U . . .
C36 C 0.3337(12) -0.4248(12) 0.9201(10) 0.045(3) Uani 1 1 d . . . . .
C37 C 0.3031(17) -0.5155(13) 1.0125(11) 0.064(5) Uani 1 1 d D . . . .
C38A C 0.299(4) -0.471(4) 1.091(3) 0.083(9) Uiso 0.5 1 d D . P F 1
H38A H 0.2517 -0.4065 1.0861 0.124 Uiso 0.5 1 calc R U P F 1
H38B H 0.2663 -0.5263 1.1497 0.124 Uiso 0.5 1 calc R U P F 1
H38C H 0.3775 -0.4506 1.0876 0.124 Uiso 0.5 1 calc R U P F 1
C39A C 0.372(3) -0.614(3) 1.010(3) 0.077(8) Uiso 0.5 1 d D . P F 1
H39A H 0.3506 -0.6698 1.0694 0.116 Uiso 0.5 1 calc R U P F 1
H39B H 0.3575 -0.6419 0.9644 0.116 Uiso 0.5 1 calc R U P F 1
H39C H 0.4544 -0.5949 0.9929 0.116 Uiso 0.5 1 calc R U P F 1
C40A C 0.168(3) -0.541(6) 1.033(5) 0.127(15) Uiso 0.5 1 d D . P F 1
H40A H 0.1254 -0.4753 1.0346 0.191 Uiso 0.5 1 calc R U P F 1
H40B H 0.1562 -0.5655 0.9852 0.191 Uiso 0.5 1 calc R U P F 1
H40C H 0.1416 -0.5980 1.0918 0.191 Uiso 0.5 1 calc R U P F 1
C38B C 0.364(4) -0.484(4) 1.074(3) 0.083(9) Uiso 0.5 1 d D . P F 2
H38D H 0.3494 -0.4086 1.0706 0.124 Uiso 0.5 1 calc R U P F 2
H38E H 0.3343 -0.5313 1.1370 0.124 Uiso 0.5 1 calc R U P F 2
H38F H 0.4472 -0.4933 1.0531 0.124 Uiso 0.5 1 calc R U P F 2
C39B C 0.315(4) -0.629(2) 1.008(3) 0.077(8) Uiso 0.5 1 d D . P F 2
H39D H 0.2941 -0.6809 1.0700 0.116 Uiso 0.5 1 calc R U P F 2
H39E H 0.2645 -0.6409 0.9746 0.116 Uiso 0.5 1 calc R U P F 2
H39F H 0.3952 -0.6395 0.9774 0.116 Uiso 0.5 1 calc R U P F 2
C40B C 0.170(3) -0.523(6) 1.066(4) 0.127(15) Uiso 0.5 1 d D . P F 2
H40D H 0.1462 -0.4539 1.0752 0.191 Uiso 0.5 1 calc R U P F 2
H40E H 0.1247 -0.5409 1.0307 0.191 Uiso 0.5 1 calc R U P F 2
H40F H 0.1568 -0.5804 1.1251 0.191 Uiso 0.5 1 calc R U P F 2
C41 C 0.1068(12) -0.1001(11) 0.7938(10) 0.042(3) Uani 1 1 d . . . . .
C42 C -0.0142(15) -0.0695(16) 0.8378(12) 0.071(5) Uani 1 1 d D . . . .
C43A C 0.002(4) 0.055(3) 0.829(4) 0.106(11) Uiso 0.5 1 d D . P G 1
H43A H 0.0568 0.0602 0.8615 0.159 Uiso 0.5 1 calc R U P G 1
H43B H 0.0325 0.0973 0.7643 0.159 Uiso 0.5 1 calc R U P G 1
H43C H -0.0718 0.0826 0.8541 0.159 Uiso 0.5 1 calc R U P G 1
C44A C -0.045(4) -0.119(4) 0.945(2) 0.088(9) Uiso 0.5 1 d D . P G 1
H44A H 0.0204 -0.1091 0.9654 0.132 Uiso 0.5 1 calc R U P G 1
H44B H -0.1119 -0.0825 0.9721 0.132 Uiso 0.5 1 calc R U P G 1
H44C H -0.0643 -0.1967 0.9634 0.132 Uiso 0.5 1 calc R U P G 1
C45A C -0.099(4) -0.072(4) 0.786(3) 0.089(9) Uiso 0.5 1 d D . P G 1
H45A H -0.1745 -0.0523 0.8165 0.133 Uiso 0.5 1 calc R U P G 1
H45B H -0.0723 -0.0212 0.7241 0.133 Uiso 0.5 1 calc R U P G 1
H45C H -0.1035 -0.1458 0.7830 0.133 Uiso 0.5 1 calc R U P G 1
C43B C -0.024(4) 0.003(4) 0.900(4) 0.106(11) Uiso 0.5 1 d D . P G 2
H43D H 0.0194 -0.0300 0.9449 0.159 Uiso 0.5 1 calc R U P G 2
H43E H 0.0084 0.0755 0.8631 0.159 Uiso 0.5 1 calc R U P G 2
H43F H -0.1047 0.0074 0.9322 0.159 Uiso 0.5 1 calc R U P G 2
C44B C -0.078(4) -0.176(3) 0.912(3) 0.088(9) Uiso 0.5 1 d D . P G 2
H44D H -0.0340 -0.2073 0.9557 0.132 Uiso 0.5 1 calc R U P G 2
H44E H -0.1550 -0.1585 0.9437 0.132 Uiso 0.5 1 calc R U P G 2
H44F H -0.0860 -0.2287 0.8823 0.132 Uiso 0.5 1 calc R U P G 2
C45B C -0.081(4) -0.019(4) 0.769(3) 0.089(9) Uiso 0.5 1 d D . P G 2
H45D H -0.1580 -0.0004 0.7995 0.133 Uiso 0.5 1 calc R U P G 2
H45E H -0.0402 0.0472 0.7235 0.133 Uiso 0.5 1 calc R U P G 2
H45F H -0.0887 -0.0703 0.7380 0.133 Uiso 0.5 1 calc R U P G 2
C46 C 0.3691(12) -0.2617(11) 0.3681(9) 0.041(3) Uani 1 1 d . . . . .
C47 C 0.3673(12) -0.3251(12) 0.3020(10) 0.046(3) Uani 1 1 d . . . . .
C48 C 0.4932(15) -0.3459(18) 0.2527(13) 0.081(6) Uani 1 1 d . . . . .
H48A H 0.5316 -0.3892 0.2978 0.122 Uiso 1 1 calc R U . . .
H48B H 0.4918 -0.3851 0.2109 0.122 Uiso 1 1 calc R U . . .
H48C H 0.5352 -0.2765 0.2186 0.122 Uiso 1 1 calc R U . . .
C49 C 0.309(2) -0.2564(19) 0.2292(16) 0.103(8) Uani 1 1 d . . . . .
H49A H 0.3074 -0.2961 0.1876 0.154 Uiso 1 1 calc R U . . .
H49B H 0.2295 -0.2421 0.2590 0.154 Uiso 1 1 calc R U . . .
H49C H 0.3516 -0.1875 0.1949 0.154 Uiso 1 1 calc R U . . .
C50 C 0.3015(18) -0.4374(15) 0.3556(15) 0.082(6) Uani 1 1 d . . . . .
H50A H 0.3392 -0.4801 0.4013 0.123 Uiso 1 1 calc R U . . .
H50B H 0.2217 -0.4255 0.3856 0.123 Uiso 1 1 calc R U . . .
H50C H 0.3025 -0.4766 0.3133 0.123 Uiso 1 1 calc R U . . .
C51 C 0.2583(12) -0.4729(11) 0.6992(10) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.2217(15) -0.5980(12) 0.7301(12) 0.057(4) Uani 1 1 d . . . . .
C53 C 0.314(2) -0.6652(16) 0.7649(19) 0.102(8) Uani 1 1 d . . . . .
H53A H 0.3204 -0.6498 0.8185 0.153 Uiso 1 1 calc R U . . .
H53B H 0.2941 -0.7423 0.7813 0.153 Uiso 1 1 calc R U . . .
H53C H 0.3875 -0.6475 0.7175 0.153 Uiso 1 1 calc R U . . .
C54 C 0.207(2) -0.6176(17) 0.6466(18) 0.108(8) Uani 1 1 d . . . . .
H54A H 0.1456 -0.5721 0.6264 0.163 Uiso 1 1 calc R U . . .
H54B H 0.2788 -0.5994 0.5978 0.163 Uiso 1 1 calc R U . . .
H54C H 0.1855 -0.6941 0.6616 0.163 Uiso 1 1 calc R U . . .
C55 C 0.106(2) -0.6189(18) 0.809(2) 0.123(10) Uani 1 1 d . . . . .
H55A H 0.0458 -0.5751 0.7868 0.184 Uiso 1 1 calc R U . . .
H55B H 0.0834 -0.6958 0.8309 0.184 Uiso 1 1 calc R U . . .
H55C H 0.1180 -0.5987 0.8592 0.184 Uiso 1 1 calc R U . . .
N1 N 0.5614(11) 0.2387(9) 0.3495(9) 0.052(3) Uani 1 1 d D . . . .
N2 N 0.9285(9) -0.2980(10) 0.5456(8) 0.044(3) Uani 1 1 d D . . . .
N3 N 0.3880(12) -0.1077(11) 0.8950(9) 0.054(3) Uani 1 1 d D . . . .
O1 O 0.5138(8) -0.1575(8) 0.5756(6) 0.031(2) Uani 1 1 d D . . . .
H1 H 0.5633 -0.1151 0.5844 0.046 Uiso 1 1 d DR U . . .
O2 O 0.5996(7) -0.3408(7) 0.5360(6) 0.0282(18) Uani 1 1 d D . . . .
H2 H 0.5828(9) -0.3932(18) 0.5245(7) 0.042 Uiso 1 1 calc DR U . . .
O3 O 0.3203(7) -0.2453(7) 0.7197(6) 0.0284(18) Uani 1 1 d D . . . .
H3 H 0.2567 -0.2873 0.7356 0.043 Uiso 1 1 d DR U . . .
O4 O 0.4130(7) -0.0643(7) 0.4361(6) 0.0277(18) Uani 1 1 d D . . . .
H4 H 0.3639 -0.0797 0.4094 0.042 Uiso 1 1 d DR U . . .
O5 O 0.4397(8) 0.0911(7) 0.5102(6) 0.040(2) Uani 1 1 d D . . . .
O6 O 0.6275(7) 0.0249(7) 0.3873(7) 0.039(2) Uani 1 1 d D . . . .
O7 O 0.7658(7) -0.1779(7) 0.4647(6) 0.039(2) Uani 1 1 d D . . . .
O8 O 0.7043(7) -0.3020(7) 0.6539(6) 0.038(2) Uani 1 1 d D . . . .
O9 O 0.5003(8) -0.2294(8) 0.7867(6) 0.041(2) Uani 1 1 d D . . . .
O10 O 0.3748(9) -0.0418(8) 0.7188(6) 0.046(2) Uani 1 1 d D . . . .
O11 O 0.2055(8) 0.0531(8) 0.5114(7) 0.048(2) Uani 1 1 d . . . . .
O12 O 0.3202(9) 0.1547(8) 0.3732(7) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.5076(8) 0.0917(7) 0.2525(6) 0.043(2) Uani 1 1 d . . . . .
O14 O 0.5818(9) -0.0736(8) 0.2621(7) 0.051(2) Uani 1 1 d . . . . .
O15 O 0.7249(8) -0.2649(8) 0.3311(6) 0.045(2) Uani 1 1 d . . . . .
O16 O 0.8276(7) -0.3749(8) 0.4225(6) 0.040(2) Uani 1 1 d . . . . .
O17 O 0.7663(8) -0.4943(8) 0.6065(6) 0.042(2) Uani 1 1 d . . . . .
O18 O 0.5927(8) -0.5193(7) 0.7152(7) 0.045(2) Uani 1 1 d . . . . .
O19 O 0.3966(9) -0.4466(8) 0.8496(6) 0.049(2) Uani 1 1 d . . . . .
O20 O 0.2936(8) -0.3289(7) 0.9175(6) 0.043(2) Uani 1 1 d . . . . .
O21 O 0.1683(9) -0.1492(8) 0.8511(7) 0.050(2) Uani 1 1 d . . . . .
O22 O 0.1421(8) -0.0764(8) 0.7102(6) 0.049(2) Uani 1 1 d . . . . .
O23 O 0.2211(8) -0.2078(8) 0.5687(6) 0.041(2) Uani 1 1 d D . . . .
H123 H 0.2170 -0.2726 0.6264 0.062 Uiso 1 1 d DR U . . .
H223 H 0.2449 -0.2113 0.5145 0.062 Uiso 1 1 d DR U . . .
O24 O 0.4544(8) -0.2827(7) 0.4072(7) 0.041(2) Uani 1 1 d . . . . .
O25 O 0.2875(9) -0.2044(9) 0.3878(8) 0.058(3) Uani 1 1 d . . . . .
O26 O 0.3662(8) -0.4461(8) 0.6636(7) 0.041(2) Uani 1 1 d . . . . .
O27 O 0.1809(9) -0.4050(8) 0.7066(9) 0.061(3) Uani 1 1 d . . . . .
Cr1 Cr 0.47481(17) 0.08723(16) 0.38346(14) 0.0338(4) Uani 1 1 d . . . . .
Cr2 Cr 0.76254(16) -0.33414(16) 0.53752(14) 0.0321(4) Uani 1 1 d . . . . .
Cr3 Cr 0.33586(18) -0.18806(17) 0.81538(13) 0.0367(5) Uani 1 1 d . . . . .
Gd1 Gd 0.32504(4) -0.07168(4) 0.59554(4) 0.02980(14) Uani 1 1 d . . . . .
Gd2 Gd 0.59232(4) -0.16505(4) 0.41954(3) 0.02832(14) Uani 1 1 d . . . . .
Gd3 Gd 0.50228(4) -0.34086(4) 0.69281(4) 0.02915(14) Uani 1 1 d . . . . .
O28 O 0.4960(13) 0.4923(13) 0.5035(12) 0.097(5) Uani 1 1 d D . . . .
H128 H 0.5006 0.5588 0.4634 0.146 Uiso 1 1 d DR U . . .
H228 H 0.4739 0.4970 0.5593 0.097 Uiso 1 1 d DR U . . .
O29A O 0.700(4) 0.574(4) 0.034(3) 0.154(11) Uiso 0.5 1 d . . P H 1
O29B O 0.849(4) 0.403(4) 0.053(3) 0.154(11) Uiso 0.5 1 d . . P I 2
O30A O 0.007(4) -0.021(4) 0.158(4) 0.168(12) Uiso 0.5 1 d . . P J 1
O30B O 0.106(4) 0.132(4) 0.034(3) 0.168(12) Uiso 0.5 1 d . . P K 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.51(2) . ?
C2A C3A 1.44(10) . ?
C2A N1 1.49(2) . ?
C3A O5 1.38(3) . ?
C4A C5A 1.4(3) . ?
C4A N1 1.48(3) . ?
C5A O6 1.40(4) . ?
C2B C3B 1.34(8) . ?
C2B N1 1.49(2) . ?
C3B O5 1.38(3) . ?
C4B C5B 1.4(3) . ?
C4B N1 1.49(3) . ?
C5B O6 1.40(4) . ?
C6 N2 1.479(19) . ?
C7A C8A 1.29(6) . ?
C7A N2 1.51(2) . ?
C8A O7 1.42(2) . ?
C9A N2 1.46(2) . ?
C9A C10A 1.49(6) . ?
C10A O8 1.39(2) . ?
C7B C8B 1.45(7) . ?
C7B N2 1.50(2) . ?
C8B O7 1.41(2) . ?
C9B C10B 1.37(6) . ?
C9B N2 1.47(2) . ?
C10B O8 1.38(2) . ?
C11 N3 1.50(2) . ?
C12A N3 1.45(3) . ?
C12A C13A 1.47(18) . ?
C13A O9 1.41(3) . ?
C14A C15A 1.40(9) . ?
C14A N3 1.48(3) . ?
C15A O10 1.33(3) . ?
C12B N3 1.44(3) . ?
C12B C13B 1.53(18) . ?
C13B O9 1.41(3) . ?
C14B C15B 1.45(8) . ?
C14B N3 1.48(3) . ?
C15B O10 1.33(3) . ?
C16 O11 1.239(17) . ?
C16 O12 1.284(17) . ?
C16 C17 1.52(2) . ?
C17 C18A 1.51(3) . ?
C17 C18B 1.51(3) . ?
C17 C20A 1.54(3) . ?
C17 C20B 1.54(3) . ?
C17 C19B 1.57(3) . ?
C17 C19A 1.59(3) . ?
C21 O14 1.227(17) . ?
C21 O13 1.270(16) . ?
C21 C22 1.543(19) . ?
C22 C23 1.40(3) . ?
C22 C25 1.52(3) . ?
C22 C24 1.53(3) . ?
C26 O16 1.249(16) . ?
C26 O15 1.267(17) . ?
C26 C27 1.511(18) . ?
C27 C28B 1.47(3) . ?
C27 C28A 1.48(3) . ?
C27 C30A 1.51(3) . ?
C27 C30B 1.53(3) . ?
C27 C29B 1.54(3) . ?
C27 C29A 1.55(3) . ?
C31 O18 1.260(16) . ?
C31 O17 1.268(16) . ?
C31 C32 1.518(19) . ?
C32 C35 1.47(2) . ?
C32 C33 1.49(3) . ?
C32 C34 1.50(3) . ?
C36 O19 1.263(16) . ?
C36 O20 1.279(16) . ?
C36 C37 1.51(2) . ?
C37 C39A 1.47(3) . ?
C37 C39B 1.47(3) . ?
C37 C38B 1.53(3) . ?
C37 C38A 1.53(3) . ?
C37 C40B 1.56(4) . ?
C37 C40A 1.57(4) . ?
C41 O22 1.212(16) . ?
C41 O21 1.306(17) . ?
C41 C42 1.50(2) . ?
C42 C45A 1.48(3) . ?
C42 C45B 1.50(3) . ?
C42 C43B 1.54(4) . ?
C42 C44A 1.55(3) . ?
C42 C44B 1.55(3) . ?
C42 C43A 1.57(4) . ?
C46 O25 1.209(17) . ?
C46 O24 1.304(16) . ?
C46 C47 1.528(18) . ?
C47 C49 1.52(2) . ?
C47 C48 1.53(2) . ?
C47 C50 1.54(2) . ?
C51 O27 1.231(16) . ?
C51 O26 1.265(16) . ?
C51 C52 1.565(19) . ?
C52 C53 1.47(2) . ?
C52 C54 1.49(3) . ?
C52 C55 1.54(3) . ?
N1 Cr1 2.089(12) . ?
N2 Cr2 2.102(11) . ?
N3 Cr3 2.104(11) . ?
O1 Gd1 2.417(9) . ?
O1 Gd2 2.422(9) . ?
O1 Gd3 2.457(10) . ?
O2 Cr2 1.951(8) . ?
O2 Gd2 2.416(8) . ?
O2 Gd3 2.433(8) . ?
O3 Cr3 1.948(8) . ?
O3 Gd3 2.414(8) . ?
O3 Gd1 2.433(8) . ?
O4 Cr1 1.942(8) . ?
O4 Gd2 2.413(8) . ?
O4 Gd1 2.424(8) . ?
O5 Cr1 1.956(9) . ?
O5 Gd1 2.346(8) . ?
O6 Cr1 1.943(9) . ?
O6 Gd2 2.354(8) . ?
O7 Cr2 1.952(9) . ?
O7 Gd2 2.348(9) . ?
O8 Cr2 1.951(8) . ?
O8 Gd3 2.346(8) . ?
O9 Cr3 1.955(9) . ?
O9 Gd3 2.373(8) . ?
O10 Cr3 1.976(10) . ?
O10 Gd1 2.349(9) . ?
O11 Gd1 2.397(9) . ?
O12 Cr1 2.005(10) . ?
O13 Cr1 1.989(9) . ?
O14 Gd2 2.429(10) . ?
O15 Gd2 2.398(8) . ?
O16 Cr2 1.996(9) . ?
O17 Cr2 1.988(10) . ?
O18 Gd3 2.422(9) . ?
O19 Gd3 2.420(9) . ?
O20 Cr3 1.969(9) . ?
O21 Cr3 1.986(10) . ?
O22 Gd1 2.397(8) . ?
O23 Gd1 2.410(8) . ?
O24 Gd2 2.384(8) . ?
O26 Gd3 2.400(8) . ?
Cr1 Gd1 3.353(2) . ?
Cr1 Gd2 3.372(2) . ?
Cr2 Gd3 3.3501(19) . ?
Cr2 Gd2 3.351(2) . ?
Cr3 Gd1 3.359(2) . ?
Cr3 Gd3 3.368(2) . ?
Gd1 Gd2 3.9993(7) . ?
Gd1 Gd3 4.0160(8) . ?
Gd2 Gd3 4.0451(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3A C2A N1 118(3) . . ?
O5 C3A C2A 114(5) . . ?
C5A C4A N1 115(8) . . ?
O6 C5A C4A 117(10) . . ?
C3B C2B N1 109(4) . . ?
C2B C3B O5 128(7) . . ?
C5B C4B N1 116(9) . . ?
O6 C5B C4B 111(10) . . ?
C8A C7A N2 115(3) . . ?
C7A C8A O7 123(5) . . ?
N2 C9A C10A 112(3) . . ?
O8 C10A C9A 118(3) . . ?
C8B C7B N2 115(2) . . ?
O7 C8B C7B 117(4) . . ?
C10B C9B N2 121(3) . . ?
C9B C10B O8 115(3) . . ?
N3 C12A C13A 114(8) . . ?
O9 C13A C12A 111(10) . . ?
C15A C14A N3 105(4) . . ?
O10 C15A C14A 131(6) . . ?
N3 C12B C13B 115(6) . . ?
O9 C13B C12B 111(9) . . ?
C15B C14B N3 124(5) . . ?
O10 C15B C14B 108(4) . . ?
O11 C16 O12 125.6(13) . . ?
O11 C16 C17 119.1(13) . . ?
O12 C16 C17 115.4(13) . . ?
C18A C17 C16 109(2) . . ?
C18B C17 C16 106(2) . . ?
C18A C17 C20A 107(3) . . ?
C16 C17 C20A 113(2) . . ?
C18B C17 C20B 102(3) . . ?
C16 C17 C20B 113(2) . . ?
C18B C17 C19B 109(3) . . ?
C16 C17 C19B 109(2) . . ?
C20B C17 C19B 117(3) . . ?
C18A C17 C19A 105(3) . . ?
C16 C17 C19A 109(2) . . ?
C20A C17 C19A 113(3) . . ?
O14 C21 O13 124.9(13) . . ?
O14 C21 C22 121.1(13) . . ?
O13 C21 C22 114.0(12) . . ?
C23 C22 C25 115(2) . . ?
C23 C22 C24 112(2) . . ?
C25 C22 C24 99.3(18) . . ?
C23 C22 C21 112.4(16) . . ?
C25 C22 C21 109.1(14) . . ?
C24 C22 C21 108.2(15) . . ?
O16 C26 O15 126.0(12) . . ?
O16 C26 C27 114.5(13) . . ?
O15 C26 C27 119.5(13) . . ?
C28A C27 C30A 111(3) . . ?
C28B C27 C26 114(2) . . ?
C28A C27 C26 111.7(19) . . ?
C30A C27 C26 111(3) . . ?
C28B C27 C30B 99(3) . . ?
C26 C27 C30B 106(3) . . ?
C28B C27 C29B 118(3) . . ?
C26 C27 C29B 114(2) . . ?
C30B C27 C29B 103(3) . . ?
C28A C27 C29A 114(3) . . ?
C30A C27 C29A 98(3) . . ?
C26 C27 C29A 111.1(19) . . ?
O18 C31 O17 125.3(12) . . ?
O18 C31 C32 119.3(13) . . ?
O17 C31 C32 115.4(12) . . ?
C35 C32 C33 111.9(19) . . ?
C35 C32 C34 110(2) . . ?
C33 C32 C34 104(2) . . ?
C35 C32 C31 112.6(14) . . ?
C33 C32 C31 110.8(14) . . ?
C34 C32 C31 107.1(15) . . ?
O19 C36 O20 123.4(13) . . ?
O19 C36 C37 119.0(13) . . ?
O20 C36 C37 117.6(12) . . ?
C39A C37 C36 112(2) . . ?
C39B C37 C36 115(2) . . ?
C39B C37 C38B 118(3) . . ?
C36 C37 C38B 107(2) . . ?
C39A C37 C38A 117(3) . . ?
C36 C37 C38A 111(2) . . ?
C39B C37 C40B 98(3) . . ?
C36 C37 C40B 114(3) . . ?
C38B C37 C40B 104(3) . . ?
C39A C37 C40A 111(3) . . ?
C36 C37 C40A 104(3) . . ?
C38A C37 C40A 100(3) . . ?
O22 C41 O21 124.7(12) . . ?
O22 C41 C42 120.0(14) . . ?
O21 C41 C42 115.3(13) . . ?
C45A C42 C41 112(2) . . ?
C45B C42 C41 112(2) . . ?
C45B C42 C43B 110(3) . . ?
C41 C42 C43B 117(2) . . ?
C45A C42 C44A 122(3) . . ?
C41 C42 C44A 111(2) . . ?
C45B C42 C44B 111(3) . . ?
C41 C42 C44B 107(2) . . ?
C43B C42 C44B 99(3) . . ?
C45A C42 C43A 107(3) . . ?
C41 C42 C43A 103(2) . . ?
C44A C42 C43A 98(3) . . ?
O25 C46 O24 123.9(12) . . ?
O25 C46 C47 119.2(13) . . ?
O24 C46 C47 116.5(12) . . ?
C49 C47 C46 109.4(13) . . ?
C49 C47 C48 108.4(16) . . ?
C46 C47 C48 109.7(12) . . ?
C49 C47 C50 110.1(15) . . ?
C46 C47 C50 110.6(12) . . ?
C48 C47 C50 108.6(14) . . ?
O27 C51 O26 123.2(13) . . ?
O27 C51 C52 118.8(13) . . ?
O26 C51 C52 117.9(13) . . ?
C53 C52 C54 112.5(18) . . ?
C53 C52 C55 109.2(19) . . ?
C54 C52 C55 112.2(19) . . ?
C53 C52 C51 108.8(13) . . ?
C54 C52 C51 106.1(14) . . ?
C55 C52 C51 107.9(14) . . ?
C4A N1 C2A 116(2) . . ?
C4B N1 C2B 112(2) . . ?
C4A N1 C1 117(4) . . ?
C2A N1 C1 99.7(19) . . ?
C4B N1 C1 102(3) . . ?
C2B N1 C1 117.1(19) . . ?
C4A N1 Cr1 108(3) . . ?
C2A N1 Cr1 102.0(14) . . ?
C4B N1 Cr1 100(3) . . ?
C2B N1 Cr1 110.1(15) . . ?
C1 N1 Cr1 113.3(11) . . ?
C9A N2 C6 117(2) . . ?
C9B N2 C6 103(2) . . ?
C9B N2 C7B 109.8(19) . . ?
C6 N2 C7B 120.0(17) . . ?
C9A N2 C7A 112.0(19) . . ?
C6 N2 C7A 102.3(17) . . ?
C9A N2 Cr2 109.6(18) . . ?
C9B N2 Cr2 100.7(17) . . ?
C6 N2 Cr2 114.2(9) . . ?
C7B N2 Cr2 107.7(15) . . ?
C7A N2 Cr2 100.3(14) . . ?
C12A N3 C14A 117(4) . . ?
C12B N3 C14B 111(4) . . ?
C12B N3 C11 119(4) . . ?
C12A N3 C11 101(4) . . ?
C14A N3 C11 114(4) . . ?
C14B N3 C11 105(4) . . ?
C12B N3 Cr3 108(3) . . ?
C12A N3 Cr3 99(3) . . ?
C14A N3 Cr3 112(3) . . ?
C14B N3 Cr3 100(2) . . ?
C11 N3 Cr3 111.4(11) . . ?
Gd1 O1 Gd2 111.5(4) . . ?
Gd1 O1 Gd3 111.0(3) . . ?
Gd2 O1 Gd3 112.0(3) . . ?
Cr2 O2 Gd2 99.7(3) . . ?
Cr2 O2 Gd3 99.1(3) . . ?
Gd2 O2 Gd3 113.1(3) . . ?
Cr3 O3 Gd3 100.5(3) . . ?
Cr3 O3 Gd1 99.5(3) . . ?
Gd3 O3 Gd1 111.9(3) . . ?
Cr1 O4 Gd2 100.9(3) . . ?
Cr1 O4 Gd1 99.7(3) . . ?
Gd2 O4 Gd1 111.5(3) . . ?
C3B O5 Cr1 109(4) . . ?
C3A O5 Cr1 114(5) . . ?
C3B O5 Gd1 149(4) . . ?
C3A O5 Gd1 136(2) . . ?
Cr1 O5 Gd1 102.0(3) . . ?
C5A O6 Cr1 114(10) . . ?
C5B O6 Cr1 114(10) . . ?
C5A O6 Gd2 143(10) . . ?
C5B O6 Gd2 140(10) . . ?
Cr1 O6 Gd2 102.9(3) . . ?
C8B O7 Cr2 115(3) . . ?
C8A O7 Cr2 106(2) . . ?
C8B O7 Gd2 143(3) . . ?
C8A O7 Gd2 141(3) . . ?
Cr2 O7 Gd2 102.0(3) . . ?
C10B O8 Cr2 110.0(18) . . ?
C10A O8 Cr2 113.1(18) . . ?
C10B O8 Gd3 136.5(18) . . ?
C10A O8 Gd3 144.0(18) . . ?
Cr2 O8 Gd3 102.1(3) . . ?
C13B O9 Cr3 115(8) . . ?
C13A O9 Cr3 113(7) . . ?
C13B O9 Gd3 141(7) . . ?
C13A O9 Gd3 142(8) . . ?
Cr3 O9 Gd3 101.7(3) . . ?
C15B O10 Cr3 118(3) . . ?
C15A O10 Cr3 108(3) . . ?
C15B O10 Gd1 133.7(18) . . ?
C15A O10 Gd1 150(3) . . ?
Cr3 O10 Gd1 101.6(4) . . ?
C16 O11 Gd1 136.4(9) . . ?
C16 O12 Cr1 125.5(9) . . ?
C21 O13 Cr1 127.0(9) . . ?
C21 O14 Gd2 136.0(9) . . ?
C26 O15 Gd2 134.5(9) . . ?
C26 O16 Cr2 127.6(9) . . ?
C31 O17 Cr2 128.0(8) . . ?
C31 O18 Gd3 134.5(9) . . ?
C36 O19 Gd3 136.0(9) . . ?
C36 O20 Cr3 128.3(8) . . ?
C41 O21 Cr3 125.7(9) . . ?
C41 O22 Gd1 137.8(9) . . ?
C46 O24 Gd2 132.1(8) . . ?
C51 O26 Gd3 134.7(8) . . ?
O4 Cr1 O6 86.4(3) . . ?
O4 Cr1 O5 87.6(3) . . ?
O6 Cr1 O5 92.1(4) . . ?
O4 Cr1 O13 94.9(4) . . ?
O6 Cr1 O13 90.0(4) . . ?
O5 Cr1 O13 176.9(4) . . ?
O4 Cr1 O12 94.9(4) . . ?
O6 Cr1 O12 177.4(4) . . ?
O5 Cr1 O12 90.2(4) . . ?
O13 Cr1 O12 87.6(4) . . ?
O4 Cr1 N1 167.1(5) . . ?
O6 Cr1 N1 84.6(4) . . ?
O5 Cr1 N1 83.6(4) . . ?
O13 Cr1 N1 94.3(5) . . ?
O12 Cr1 N1 94.4(5) . . ?
O4 Cr1 Gd1 45.4(2) . . ?
O6 Cr1 Gd1 96.7(3) . . ?
O5 Cr1 Gd1 43.2(2) . . ?
O13 Cr1 Gd1 138.8(3) . . ?
O12 Cr1 Gd1 85.9(3) . . ?
N1 Cr1 Gd1 126.8(4) . . ?
O4 Cr1 Gd2 44.7(2) . . ?
O6 Cr1 Gd2 42.9(2) . . ?
O5 Cr1 Gd2 97.7(3) . . ?
O13 Cr1 Gd2 85.4(3) . . ?
O12 Cr1 Gd2 137.9(3) . . ?
N1 Cr1 Gd2 127.5(4) . . ?
Gd1 Cr1 Gd2 72.98(4) . . ?
O2 Cr2 O7 87.2(4) . . ?
O2 Cr2 O8 87.9(3) . . ?
O7 Cr2 O8 92.0(4) . . ?
O2 Cr2 O17 94.4(4) . . ?
O7 Cr2 O17 177.0(4) . . ?
O8 Cr2 O17 90.6(4) . . ?
O2 Cr2 O16 94.3(3) . . ?
O7 Cr2 O16 91.0(4) . . ?
O8 Cr2 O16 176.4(4) . . ?
O17 Cr2 O16 86.4(4) . . ?
O2 Cr2 N2 168.6(4) . . ?
O7 Cr2 N2 84.8(4) . . ?
O8 Cr2 N2 84.3(4) . . ?
O17 Cr2 N2 93.9(4) . . ?
O16 Cr2 N2 94.0(4) . . ?
O2 Cr2 Gd3 45.8(2) . . ?
O7 Cr2 Gd3 97.5(3) . . ?
O8 Cr2 Gd3 43.2(2) . . ?
O17 Cr2 Gd3 85.4(3) . . ?
O16 Cr2 Gd3 138.2(3) . . ?
N2 Cr2 Gd3 127.4(3) . . ?
O2 Cr2 Gd2 45.3(3) . . ?
O7 Cr2 Gd2 43.3(3) . . ?
O8 Cr2 Gd2 98.5(3) . . ?
O17 Cr2 Gd2 137.7(3) . . ?
O16 Cr2 Gd2 85.0(3) . . ?
N2 Cr2 Gd2 127.9(3) . . ?
Gd3 Cr2 Gd2 74.26(4) . . ?
O3 Cr3 O9 87.2(3) . . ?
O3 Cr3 O20 95.6(4) . . ?
O9 Cr3 O20 90.3(4) . . ?
O3 Cr3 O10 87.7(4) . . ?
O9 Cr3 O10 91.4(4) . . ?
O20 Cr3 O10 176.4(4) . . ?
O3 Cr3 O21 94.8(4) . . ?
O9 Cr3 O21 177.2(4) . . ?
O20 Cr3 O21 87.5(4) . . ?
O10 Cr3 O21 90.7(4) . . ?
O3 Cr3 N3 166.7(5) . . ?
O9 Cr3 N3 83.8(5) . . ?
O20 Cr3 N3 94.3(5) . . ?
O10 Cr3 N3 82.7(5) . . ?
O21 Cr3 N3 94.6(5) . . ?
O3 Cr3 Gd1 45.6(2) . . ?
O9 Cr3 Gd1 96.9(3) . . ?
O20 Cr3 Gd1 139.6(3) . . ?
O10 Cr3 Gd1 43.2(3) . . ?
O21 Cr3 Gd1 85.9(3) . . ?
N3 Cr3 Gd1 125.9(4) . . ?
O3 Cr3 Gd3 44.8(2) . . ?
O9 Cr3 Gd3 43.6(2) . . ?
O20 Cr3 Gd3 85.6(3) . . ?
O10 Cr3 Gd3 97.8(3) . . ?
O21 Cr3 Gd3 137.8(3) . . ?
N3 Cr3 Gd3 127.4(4) . . ?
Gd1 Cr3 Gd3 73.32(4) . . ?
O5 Gd1 O10 82.1(3) . . ?
O5 Gd1 O22 122.8(3) . . ?
O10 Gd1 O22 74.6(3) . . ?
O5 Gd1 O11 73.8(3) . . ?
O10 Gd1 O11 122.0(3) . . ?
O22 Gd1 O11 75.9(3) . . ?
O5 Gd1 O23 138.9(3) . . ?
O10 Gd1 O23 138.8(3) . . ?
O22 Gd1 O23 81.5(3) . . ?
O11 Gd1 O23 82.5(3) . . ?
O5 Gd1 O1 83.1(3) . . ?
O10 Gd1 O1 82.4(3) . . ?
O22 Gd1 O1 141.5(3) . . ?
O11 Gd1 O1 142.4(3) . . ?
O23 Gd1 O1 97.0(3) . . ?
O5 Gd1 O4 68.8(3) . . ?
O10 Gd1 O4 140.4(3) . . ?
O22 Gd1 O4 144.0(3) . . ?
O11 Gd1 O4 75.9(3) . . ?
O23 Gd1 O4 73.1(3) . . ?
O1 Gd1 O4 68.2(3) . . ?
O5 Gd1 O3 141.5(3) . . ?
O10 Gd1 O3 69.3(3) . . ?
O22 Gd1 O3 74.5(3) . . ?
O11 Gd1 O3 143.4(3) . . ?
O23 Gd1 O3 72.3(3) . . ?
O1 Gd1 O3 68.5(3) . . ?
O4 Gd1 O3 119.4(3) . . ?
O5 Gd1 Cr1 34.8(2) . . ?
O10 Gd1 Cr1 115.2(2) . . ?
O22 Gd1 Cr1 139.9(2) . . ?
O11 Gd1 Cr1 66.1(2) . . ?
O23 Gd1 Cr1 104.7(2) . . ?
O1 Gd1 Cr1 78.0(2) . . ?
O4 Gd1 Cr1 34.81(19) . . ?
O3 Gd1 Cr1 145.47(18) . . ?
O5 Gd1 Cr3 115.9(2) . . ?
O10 Gd1 Cr3 35.2(2) . . ?
O22 Gd1 Cr3 65.5(2) . . ?
O11 Gd1 Cr3 138.9(2) . . ?
O23 Gd1 Cr3 104.2(2) . . ?
O1 Gd1 Cr3 77.9(2) . . ?
O4 Gd1 Cr3 145.1(2) . . ?
O3 Gd1 Cr3 34.88(19) . . ?
Cr1 Gd1 Cr3 144.17(5) . . ?
O5 Gd1 Gd2 76.0(2) . . ?
O10 Gd1 Gd2 114.2(2) . . ?
O22 Gd1 Gd2 161.0(2) . . ?
O11 Gd1 Gd2 109.9(2) . . ?
O23 Gd1 Gd2 81.3(2) . . ?
O1 Gd1 Gd2 34.3(2) . . ?
O4 Gd1 Gd2 34.15(19) . . ?
O3 Gd1 Gd2 92.41(18) . . ?
Cr1 Gd1 Gd2 53.72(3) . . ?
Cr3 Gd1 Gd2 111.22(4) . . ?
O5 Gd1 Gd3 115.5(2) . . ?
O10 Gd1 Gd3 75.9(2) . . ?
O22 Gd1 Gd3 108.3(2) . . ?
O11 Gd1 Gd3 161.7(2) . . ?
O23 Gd1 Gd3 80.6(2) . . ?
O1 Gd1 Gd3 34.8(2) . . ?
O4 Gd1 Gd3 92.47(19) . . ?
O3 Gd1 Gd3 33.91(18) . . ?
Cr1 Gd1 Gd3 111.80(4) . . ?
Cr3 Gd1 Gd3 53.44(3) . . ?
Gd2 Gd1 Gd3 60.619(13) . . ?
O7 Gd2 O6 81.7(3) . . ?
O7 Gd2 O24 139.3(3) . . ?
O6 Gd2 O24 138.9(3) . . ?
O7 Gd2 O15 74.2(3) . . ?
O6 Gd2 O15 119.9(3) . . ?
O24 Gd2 O15 80.5(3) . . ?
O7 Gd2 O4 138.1(3) . . ?
O6 Gd2 O4 67.8(3) . . ?
O24 Gd2 O4 76.4(3) . . ?
O15 Gd2 O4 146.1(3) . . ?
O7 Gd2 O2 68.8(3) . . ?
O6 Gd2 O2 140.2(3) . . ?
O24 Gd2 O2 75.2(3) . . ?
O15 Gd2 O2 77.8(3) . . ?
O4 Gd2 O2 118.8(3) . . ?
O7 Gd2 O1 79.7(3) . . ?
O6 Gd2 O1 81.8(3) . . ?
O24 Gd2 O1 103.6(3) . . ?
O15 Gd2 O1 142.3(3) . . ?
O4 Gd2 O1 68.3(3) . . ?
O2 Gd2 O1 67.6(3) . . ?
O7 Gd2 O14 123.8(3) . . ?
O6 Gd2 O14 73.5(3) . . ?
O24 Gd2 O14 78.5(3) . . ?
O15 Gd2 O14 76.1(3) . . ?
O4 Gd2 O14 75.2(3) . . ?
O2 Gd2 O14 145.4(3) . . ?
O1 Gd2 O14 141.6(3) . . ?
O7 Gd2 Cr2 34.7(2) . . ?
O6 Gd2 Cr2 115.0(2) . . ?
O24 Gd2 Cr2 105.7(2) . . ?
O15 Gd2 Cr2 66.8(2) . . ?
O4 Gd2 Cr2 143.7(2) . . ?
O2 Gd2 Cr2 35.03(19) . . ?
O1 Gd2 Cr2 76.2(2) . . ?
O14 Gd2 Cr2 141.0(2) . . ?
O7 Gd2 Cr1 113.9(2) . . ?
O6 Gd2 Cr1 34.2(2) . . ?
O24 Gd2 Cr1 106.2(2) . . ?
O15 Gd2 Cr1 138.1(2) . . ?
O4 Gd2 Cr1 34.45(19) . . ?
O2 Gd2 Cr1 144.09(18) . . ?
O1 Gd2 Cr1 77.6(2) . . ?
O14 Gd2 Cr1 65.4(2) . . ?
Cr2 Gd2 Cr1 142.46(5) . . ?
O7 Gd2 Gd1 111.4(2) . . ?
O6 Gd2 Gd1 74.6(2) . . ?
O24 Gd2 Gd1 87.3(2) . . ?
O15 Gd2 Gd1 165.4(2) . . ?
O4 Gd2 Gd1 34.33(19) . . ?
O2 Gd2 Gd1 91.49(18) . . ?
O1 Gd2 Gd1 34.2(2) . . ?
O14 Gd2 Gd1 109.3(2) . . ?
Cr2 Gd2 Gd1 109.58(4) . . ?
Cr1 Gd2 Gd1 53.30(3) . . ?
O7 Gd2 Gd3 74.3(2) . . ?
O6 Gd2 Gd3 114.0(2) . . ?
O24 Gd2 Gd3 86.0(2) . . ?
O15 Gd2 Gd3 111.0(2) . . ?
O4 Gd2 Gd3 91.9(2) . . ?
O2 Gd2 Gd3 33.59(18) . . ?
O1 Gd2 Gd3 34.3(2) . . ?
O14 Gd2 Gd3 161.8(2) . . ?
Cr2 Gd2 Gd3 52.86(3) . . ?
Cr1 Gd2 Gd3 110.71(4) . . ?
Gd1 Gd2 Gd3 59.895(13) . . ?
O8 Gd3 O9 80.4(3) . . ?
O8 Gd3 O26 140.8(3) . . ?
O9 Gd3 O26 138.7(3) . . ?
O8 Gd3 O3 138.4(3) . . ?
O9 Gd3 O3 68.4(3) . . ?
O26 Gd3 O3 75.8(3) . . ?
O8 Gd3 O19 120.5(3) . . ?
O9 Gd3 O19 73.2(3) . . ?
O26 Gd3 O19 79.3(3) . . ?
O3 Gd3 O19 76.8(3) . . ?
O8 Gd3 O18 74.9(3) . . ?
O9 Gd3 O18 123.2(3) . . ?
O26 Gd3 O18 78.1(3) . . ?
O3 Gd3 O18 145.6(3) . . ?
O19 Gd3 O18 76.8(3) . . ?
O8 Gd3 O2 69.0(3) . . ?
O9 Gd3 O2 138.1(3) . . ?
O26 Gd3 O2 77.3(3) . . ?
O3 Gd3 O2 118.5(3) . . ?
O19 Gd3 O2 147.4(3) . . ?
O18 Gd3 O2 76.2(3) . . ?
O8 Gd3 O1 80.6(3) . . ?
O9 Gd3 O1 81.0(3) . . ?
O26 Gd3 O1 104.4(3) . . ?
O3 Gd3 O1 68.2(3) . . ?
O19 Gd3 O1 142.2(3) . . ?
O18 Gd3 O1 141.0(3) . . ?
O2 Gd3 O1 66.7(3) . . ?
O8 Gd3 Cr2 34.7(2) . . ?
O9 Gd3 Cr2 113.2(2) . . ?
O26 Gd3 Cr2 107.7(2) . . ?
O3 Gd3 Cr2 143.3(2) . . ?
O19 Gd3 Cr2 139.9(2) . . ?
O18 Gd3 Cr2 66.7(2) . . ?
O2 Gd3 Cr2 35.11(19) . . ?
O1 Gd3 Cr2 75.8(2) . . ?
O8 Gd3 Cr3 113.4(2) . . ?
O9 Gd3 Cr3 34.6(2) . . ?
O26 Gd3 Cr3 105.5(2) . . ?
O3 Gd3 Cr3 34.7(2) . . ?
O19 Gd3 Cr3 65.8(2) . . ?
O18 Gd3 Cr3 140.6(2) . . ?
O2 Gd3 Cr3 143.1(2) . . ?
O1 Gd3 Cr3 77.2(2) . . ?
Cr2 Gd3 Cr3 141.31(5) . . ?
O8 Gd3 Gd1 112.2(2) . . ?
O9 Gd3 Gd1 74.6(2) . . ?
O26 Gd3 Gd1 87.3(2) . . ?
O3 Gd3 Gd1 34.2(2) . . ?
O19 Gd3 Gd1 110.6(2) . . ?
O18 Gd3 Gd1 162.2(2) . . ?
O2 Gd3 Gd1 90.84(19) . . ?
O1 Gd3 Gd1 34.2(2) . . ?
Cr2 Gd3 Gd1 109.22(4) . . ?
Cr3 Gd3 Gd1 53.24(4) . . ?
O8 Gd3 Gd2 75.1(2) . . ?
O9 Gd3 Gd2 112.4(2) . . ?
O26 Gd3 Gd2 87.9(2) . . ?
O3 Gd3 Gd2 91.6(2) . . ?
O19 Gd3 Gd2 164.4(3) . . ?
O18 Gd3 Gd2 109.4(2) . . ?
O2 Gd3 Gd2 33.32(19) . . ?
O1 Gd3 Gd2 33.7(2) . . ?
Cr2 Gd3 Gd2 52.89(4) . . ?
Cr3 Gd3 Gd2 109.95(4) . . ?
Gd1 Gd3 Gd2 59.486(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2A C3A O5 -11(10) . . . . ?
N1 C4A C5A O6 19(23) . . . . ?
N1 C2B C3B O5 -2(11) . . . . ?
N1 C4B C5B O6 34(19) . . . . ?
N2 C7A C8A O7 -13(6) . . . . ?
N2 C9A C10A O8 18(5) . . . . ?
N2 C7B C8B O7 -9(6) . . . . ?
N2 C9B C10B O8 -4(5) . . . . ?
N3 C12A C13A O9 -39(11) . . . . ?
N3 C14A C15A O10 14(11) . . . . ?
N3 C12B C13B O9 -31(12) . . . . ?
N3 C14B C15B O10 5(10) . . . . ?
O11 C16 C17 C18A 89(2) . . . . ?
O12 C16 C17 C18A -90(2) . . . . ?
O11 C16 C17 C18B 67(3) . . . . ?
O12 C16 C17 C18B -112(2) . . . . ?
O11 C16 C17 C20A -152(2) . . . . ?
O12 C16 C17 C20A 29(3) . . . . ?
O11 C16 C17 C20B 178(2) . . . . ?
O12 C16 C17 C20B -2(3) . . . . ?
O11 C16 C17 C19B -50(2) . . . . ?
O12 C16 C17 C19B 131(2) . . . . ?
O11 C16 C17 C19A -25(3) . . . . ?
O12 C16 C17 C19A 156(2) . . . . ?
O14 C21 C22 C23 -118(3) . . . . ?
O13 C21 C22 C23 62(3) . . . . ?
O14 C21 C22 C25 11(2) . . . . ?
O13 C21 C22 C25 -168.9(16) . . . . ?
O14 C21 C22 C24 117.7(19) . . . . ?
O13 C21 C22 C24 -62(2) . . . . ?
O16 C26 C27 C28B -24(3) . . . . ?
O15 C26 C27 C28B 156(2) . . . . ?
O16 C26 C27 C28A -62(3) . . . . ?
O15 C26 C27 C28A 118(2) . . . . ?
O16 C26 C27 C30A 62(3) . . . . ?
O15 C26 C27 C30A -118(3) . . . . ?
O16 C26 C27 C30B 84(3) . . . . ?
O15 C26 C27 C30B -96(3) . . . . ?
O16 C26 C27 C29B -163(2) . . . . ?
O15 C26 C27 C29B 17(2) . . . . ?
O16 C26 C27 C29A 170(2) . . . . ?
O15 C26 C27 C29A -10(2) . . . . ?
O18 C31 C32 C35 -11(2) . . . . ?
O17 C31 C32 C35 170.0(17) . . . . ?
O18 C31 C32 C33 -137(2) . . . . ?
O17 C31 C32 C33 44(2) . . . . ?
O18 C31 C32 C34 110.0(19) . . . . ?
O17 C31 C32 C34 -69(2) . . . . ?
O19 C36 C37 C39A 11(3) . . . . ?
O20 C36 C37 C39A -169(2) . . . . ?
O19 C36 C37 C39B -20(3) . . . . ?
O20 C36 C37 C39B 160(2) . . . . ?
O19 C36 C37 C38B 114(2) . . . . ?
O20 C36 C37 C38B -67(2) . . . . ?
O19 C36 C37 C38A 144(2) . . . . ?
O20 C36 C37 C38A -36(3) . . . . ?
O19 C36 C37 C40B -132(3) . . . . ?
O20 C36 C37 C40B 48(3) . . . . ?
O19 C36 C37 C40A -109(3) . . . . ?
O20 C36 C37 C40A 71(3) . . . . ?
O22 C41 C42 C45A 33(3) . . . . ?
O21 C41 C42 C45A -149(2) . . . . ?
O22 C41 C42 C45B 5(3) . . . . ?
O21 C41 C42 C45B -177(2) . . . . ?
O22 C41 C42 C43B -123(3) . . . . ?
O21 C41 C42 C43B 55(3) . . . . ?
O22 C41 C42 C44A 174(2) . . . . ?
O21 C41 C42 C44A -8(3) . . . . ?
O22 C41 C42 C44B 127(2) . . . . ?
O21 C41 C42 C44B -55(3) . . . . ?
O22 C41 C42 C43A -82(3) . . . . ?
O21 C41 C42 C43A 96(3) . . . . ?
O25 C46 C47 C49 35(2) . . . . ?
O24 C46 C47 C49 -151.8(15) . . . . ?
O25 C46 C47 C48 153.9(15) . . . . ?
O24 C46 C47 C48 -33.0(18) . . . . ?
O25 C46 C47 C50 -86.4(17) . . . . ?
O24 C46 C47 C50 86.7(16) . . . . ?
O27 C51 C52 C53 -148.5(18) . . . . ?
O26 C51 C52 C53 35(2) . . . . ?
O27 C51 C52 C54 90.2(19) . . . . ?
O26 C51 C52 C54 -86.5(18) . . . . ?
O27 C51 C52 C55 -30(2) . . . . ?
O26 C51 C52 C55 153.0(17) . . . . ?
C5A C4A N1 C2A 101(12) . . . . ?
C5A C4A N1 C1 -142(12) . . . . ?
C5A C4A N1 Cr1 -13(13) . . . . ?
C3A C2A N1 C4A -90(7) . . . . ?
C3A C2A N1 C1 144(5) . . . . ?
C3A C2A N1 Cr1 27(6) . . . . ?
C5B C4B N1 C2B 77(10) . . . . ?
C5B C4B N1 C1 -156(10) . . . . ?
C5B C4B N1 Cr1 -40(10) . . . . ?
C3B C2B N1 C4B -111(6) . . . . ?
C3B C2B N1 C1 132(5) . . . . ?
C3B C2B N1 Cr1 0(5) . . . . ?
C10A C9A N2 C6 -139(3) . . . . ?
C10A C9A N2 C7A 103(3) . . . . ?
C10A C9A N2 Cr2 -7(3) . . . . ?
C10B C9B N2 C6 -134(3) . . . . ?
C10B C9B N2 C7B 97(3) . . . . ?
C10B C9B N2 Cr2 -16(4) . . . . ?
C8B C7B N2 C9B -104(4) . . . . ?
C8B C7B N2 C6 138(3) . . . . ?
C8B C7B N2 Cr2 5(4) . . . . ?
C8A C7A N2 C9A -87(4) . . . . ?
C8A C7A N2 C6 147(3) . . . . ?
C8A C7A N2 Cr2 29(3) . . . . ?
C13B C12B N3 C14B -89(7) . . . . ?
C13B C12B N3 C11 148(7) . . . . ?
C13B C12B N3 Cr3 20(7) . . . . ?
C13A C12A N3 C14A -75(6) . . . . ?
C13A C12A N3 C11 160(5) . . . . ?
C13A C12A N3 Cr3 46(5) . . . . ?
C15A C14A N3 C12A 108(6) . . . . ?
C15A C14A N3 C11 -134(5) . . . . ?
C15A C14A N3 Cr3 -6(7) . . . . ?
C15B C14B N3 C12B 94(7) . . . . ?
C15B C14B N3 C11 -136(7) . . . . ?
C15B C14B N3 Cr3 -20(7) . . . . ?
C2B C3B O5 Cr1 3(10) . . . . ?
C2B C3B O5 Gd1 -177(3) . . . . ?
C2A C3A O5 Cr1 -14(9) . . . . ?
C2A C3A O5 Gd1 -156(2) . . . . ?
C4A C5A O6 Cr1 -15(22) . . . . ?
C4A C5A O6 Gd2 170(5) . . . . ?
C4B C5B O6 Cr1 -8(20) . . . . ?
C4B C5B O6 Gd2 150(9) . . . . ?
C7B C8B O7 Cr2 9(5) . . . . ?
C7B C8B O7 Gd2 -171.3(19) . . . . ?
C7A C8A O7 Cr2 -12(5) . . . . ?
C7A C8A O7 Gd2 -147(4) . . . . ?
C9B C10B O8 Cr2 24(4) . . . . ?
C9B C10B O8 Gd3 159(2) . . . . ?
C9A C10A O8 Cr2 -20(4) . . . . ?
C9A C10A O8 Gd3 174.0(19) . . . . ?
C12B C13B O9 Cr3 27(11) . . . . ?
C12B C13B O9 Gd3 -170(3) . . . . ?
C12A C13A O9 Cr3 8(11) . . . . ?
C12A C13A O9 Gd3 -145(7) . . . . ?
C14B C15B O10 Cr3 15(8) . . . . ?
C14B C15B O10 Gd1 162(3) . . . . ?
C14A C15A O10 Cr3 -13(10) . . . . ?
C14A C15A O10 Gd1 173(5) . . . . ?
O12 C16 O11 Gd1 12(2) . . . . ?
C17 C16 O11 Gd1 -167.3(11) . . . . ?
O11 C16 O12 Cr1 -8(2) . . . . ?
C17 C16 O12 Cr1 171.0(10) . . . . ?
O14 C21 O13 Cr1 11(2) . . . . ?
C22 C21 O13 Cr1 -169.2(9) . . . . ?
O13 C21 O14 Gd2 -16(2) . . . . ?
C22 C21 O14 Gd2 164.3(10) . . . . ?
O16 C26 O15 Gd2 1(2) . . . . ?
C27 C26 O15 Gd2 -179.4(10) . . . . ?
O15 C26 O16 Cr2 -3(2) . . . . ?
C27 C26 O16 Cr2 177.3(9) . . . . ?
O18 C31 O17 Cr2 -3(2) . . . . ?
C32 C31 O17 Cr2 176.2(9) . . . . ?
O17 C31 O18 Gd3 0(2) . . . . ?
C32 C31 O18 Gd3 -178.6(10) . . . . ?
O20 C36 O19 Gd3 13(2) . . . . ?
C37 C36 O19 Gd3 -167.5(11) . . . . ?
O19 C36 O20 Cr3 -11(2) . . . . ?
C37 C36 O20 Cr3 169.2(11) . . . . ?
O22 C41 O21 Cr3 4(2) . . . . ?
C42 C41 O21 Cr3 -174.0(11) . . . . ?
O21 C41 O22 Gd1 -10(2) . . . . ?
C42 C41 O22 Gd1 167.7(12) . . . . ?
O25 C46 O24 Gd2 -58.3(18) . . . . ?
C47 C46 O24 Gd2 128.9(10) . . . . ?
O27 C51 O26 Gd3 55(2) . . . . ?
C52 C51 O26 Gd3 -128.2(12) . . . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.139

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2108074'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H111 Cr3 N3 O30 Y3'
_chemical_formula_weight         1705.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.8453(7)
_cell_length_b                   12.7740(11)
_cell_length_c                   15.8177(8)
_cell_angle_alpha                70.849(6)
_cell_angle_beta                 73.570(5)
_cell_angle_gamma                86.200(6)
_cell_volume                     2167.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6246
_cell_measurement_theta_min      4.1590
_cell_measurement_theta_max      24.7930

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             885
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.416
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.70765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            45162
_diffrn_reflns_av_unetI/netI     0.2219
_diffrn_reflns_av_R_equivalents  0.1620
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.643
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18719
_reflns_number_gt                9530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1736P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.216(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18719
_refine_ls_number_parameters     780
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_ref         0.3364
_refine_ls_wR_factor_gt          0.2516
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.251(3) 1.369(2) 0.466(2) 0.083(9) Uani 1 1 d . . . . .
H1A H 0.2752 1.3498 0.4097 0.124 Uiso 1 1 calc R U . . .
H1B H 0.1670 1.3788 0.4814 0.124 Uiso 1 1 calc R U . . .
H1C H 0.2903 1.4362 0.4571 0.124 Uiso 1 1 calc R U . . .
C2 C 0.242(5) 1.309(4) 0.625(3) 0.063(11) Uani 0.5 1 d . . P . .
H2A H 0.3121 1.3331 0.6350 0.076 Uiso 0.5 1 calc R U P . .
H2B H 0.1919 1.3724 0.6153 0.076 Uiso 0.5 1 calc R U P . .
C3 C 0.185(5) 1.232(4) 0.706(3) 0.063(11) Uani 0.5 1 d . U P . .
H3A H 0.1128 1.2637 0.7330 0.076 Uiso 0.5 1 calc R U P . .
H3B H 0.2333 1.2179 0.7486 0.076 Uiso 0.5 1 calc R U P . .
C4 C 0.402(3) 1.253(2) 0.513(3) 0.096(12) Uani 1 1 d . . . . .
H4A H 0.4262 1.2661 0.4463 0.116 Uiso 1 1 calc R U . . .
H4B H 0.4492 1.3026 0.5252 0.116 Uiso 1 1 calc R U . . .
C5 C 0.430(3) 1.142(3) 0.558(3) 0.107(14) Uani 1 1 d . . . . .
H5A H 0.5004 1.1228 0.5171 0.129 Uiso 1 1 calc R U . . .
H5B H 0.4483 1.1396 0.6143 0.129 Uiso 1 1 calc R U . . .
C6 C 0.730(2) 0.666(3) 0.718(2) 0.081(9) Uani 1 1 d . . . . .
H6A H 0.7542 0.6750 0.6529 0.121 Uiso 1 1 calc R U . . .
H6B H 0.7973 0.6786 0.7370 0.121 Uiso 1 1 calc R U . . .
H6C H 0.6988 0.5924 0.7529 0.121 Uiso 1 1 calc R U . . .
C7A C 0.678(5) 0.839(4) 0.645(3) 0.054(9) Uiso 0.5 1 d D . P A 1
H7A1 H 0.7358 0.8853 0.6497 0.065 Uiso 0.5 1 calc R U P A 1
H7A2 H 0.7167 0.8062 0.5976 0.065 Uiso 0.5 1 calc R U P A 1
C8A C 0.592(3) 0.907(5) 0.614(4) 0.058(10) Uiso 0.5 1 d D . P A 1
H8A1 H 0.5972 0.9765 0.6258 0.069 Uiso 0.5 1 calc R U P A 1
H8A2 H 0.6111 0.9240 0.5471 0.069 Uiso 0.5 1 calc R U P A 1
C9A C 0.618(4) 0.772(4) 0.823(3) 0.051(9) Uiso 0.5 1 d D . P A 1
H9A1 H 0.6533 0.7141 0.8642 0.061 Uiso 0.5 1 calc R U P A 1
H9A2 H 0.6609 0.8407 0.8089 0.061 Uiso 0.5 1 calc R U P A 1
C10A C 0.503(4) 0.782(5) 0.871(4) 0.066(11) Uiso 0.5 1 d D . P A 1
H10A H 0.4901 0.8603 0.8626 0.079 Uiso 0.5 1 calc R U P A 1
H10B H 0.4948 0.7450 0.9367 0.079 Uiso 0.5 1 calc R U P A 1
C7B C 0.671(4) 0.865(3) 0.676(3) 0.054(9) Uiso 0.5 1 d D . P A 2
H7B1 H 0.6991 0.9025 0.7107 0.065 Uiso 0.5 1 calc R U P A 2
H7B2 H 0.7354 0.8649 0.6221 0.065 Uiso 0.5 1 calc R U P A 2
C8B C 0.576(4) 0.925(4) 0.645(4) 0.058(10) Uiso 0.5 1 d D . P A 2
H8B1 H 0.5498 0.9762 0.6800 0.069 Uiso 0.5 1 calc R U P A 2
H8B2 H 0.6074 0.9692 0.5803 0.069 Uiso 0.5 1 calc R U P A 2
C9B C 0.616(4) 0.721(4) 0.836(2) 0.051(9) Uiso 0.5 1 d D . P A 2
H9B1 H 0.6438 0.6472 0.8601 0.061 Uiso 0.5 1 calc R U P A 2
H9B2 H 0.6641 0.7716 0.8465 0.061 Uiso 0.5 1 calc R U P A 2
C10B C 0.504(4) 0.724(5) 0.891(4) 0.066(11) Uiso 0.5 1 d D . P A 2
H10C H 0.5013 0.7824 0.9183 0.079 Uiso 0.5 1 calc R U P A 2
H10D H 0.4867 0.6542 0.9423 0.079 Uiso 0.5 1 calc R U P A 2
C11 C 0.016(3) 0.919(3) 1.177(2) 0.099(12) Uani 1 1 d . . . . .
H11A H 0.0172 0.8438 1.2158 0.148 Uiso 1 1 calc R U . . .
H11B H 0.0386 0.9681 1.2045 0.148 Uiso 1 1 calc R U . . .
H11C H -0.0617 0.9358 1.1701 0.148 Uiso 1 1 calc R U . . .
C12A C 0.199(5) 0.860(5) 1.116(5) 0.079(13) Uiso 0.5 1 d D . P B 1
H12A H 0.2459 0.8991 1.1375 0.095 Uiso 0.5 1 calc R U P B 1
H12B H 0.1651 0.7933 1.1660 0.095 Uiso 0.5 1 calc R U P B 1
C13A C 0.275(5) 0.830(5) 1.034(4) 0.065(11) Uiso 0.5 1 d D . P B 1
H13A H 0.3343 0.8882 0.9982 0.078 Uiso 0.5 1 calc R U P B 1
H13B H 0.3149 0.7624 1.0570 0.078 Uiso 0.5 1 calc R U P B 1
C14A C 0.141(6) 1.053(3) 1.024(4) 0.069(11) Uiso 0.5 1 d D . P B 1
H14A H 0.0898 1.1041 1.0502 0.083 Uiso 0.5 1 calc R U P B 1
H14B H 0.2201 1.0657 1.0258 0.083 Uiso 0.5 1 calc R U P B 1
C15A C 0.140(5) 1.077(4) 0.928(4) 0.061(10) Uiso 0.5 1 d D . P B 1
H15A H 0.1004 1.1462 0.9101 0.073 Uiso 0.5 1 calc R U P B 1
H15B H 0.2212 1.0888 0.8899 0.073 Uiso 0.5 1 calc R U P B 1
C12B C 0.227(4) 0.901(6) 1.088(5) 0.079(13) Uiso 0.5 1 d D . P B 2
H12C H 0.2686 0.9604 1.0936 0.095 Uiso 0.5 1 calc R U P B 2
H12D H 0.2263 0.8347 1.1403 0.095 Uiso 0.5 1 calc R U P B 2
C13B C 0.286(5) 0.880(5) 0.995(4) 0.065(11) Uiso 0.5 1 d D . P B 2
H13C H 0.3020 0.9501 0.9449 0.078 Uiso 0.5 1 calc R U P B 2
H13D H 0.3599 0.8440 0.9976 0.078 Uiso 0.5 1 calc R U P B 2
C14B C 0.080(6) 1.057(3) 1.039(4) 0.069(11) Uiso 0.5 1 d D . P B 2
H14C H 0.0068 1.0776 1.0753 0.083 Uiso 0.5 1 calc R U P B 2
H14D H 0.1434 1.1010 1.0392 0.083 Uiso 0.5 1 calc R U P B 2
C15B C 0.075(6) 1.078(4) 0.950(4) 0.061(10) Uiso 0.5 1 d D . P B 2
H15C H -0.0006 1.1104 0.9476 0.073 Uiso 0.5 1 calc R U P B 2
H15D H 0.1343 1.1362 0.9116 0.073 Uiso 0.5 1 calc R U P B 2
C16 C -0.062(2) 1.1721(19) 0.6286(17) 0.048(6) Uani 1 1 d . . . . .
C17 C -0.165(2) 1.243(2) 0.6123(19) 0.060(7) Uani 1 1 d D . . . .
C18A C -0.165(6) 1.341(4) 0.653(4) 0.070(12) Uiso 0.5 1 d D . P C 1
H18A H -0.1749 1.3114 0.7187 0.105 Uiso 0.5 1 calc R U P C 1
H18B H -0.0923 1.3830 0.6230 0.105 Uiso 0.5 1 calc R U P C 1
H18C H -0.2293 1.3890 0.6414 0.105 Uiso 0.5 1 calc R U P C 1
C19A C -0.281(4) 1.184(5) 0.668(4) 0.076(12) Uiso 0.5 1 d D . P C 1
H19A H -0.2780 1.1458 0.7311 0.114 Uiso 0.5 1 calc R U P C 1
H19B H -0.3424 1.2363 0.6686 0.114 Uiso 0.5 1 calc R U P C 1
H19C H -0.2957 1.1309 0.6411 0.114 Uiso 0.5 1 calc R U P C 1
C20A C -0.150(8) 1.305(7) 0.517(4) 0.107(19) Uiso 0.5 1 d D . P C 1
H20A H -0.2181 1.3492 0.5102 0.161 Uiso 0.5 1 calc R U P C 1
H20B H -0.0814 1.3532 0.4938 0.161 Uiso 0.5 1 calc R U P C 1
H20C H -0.1409 1.2554 0.4812 0.161 Uiso 0.5 1 calc R U P C 1
C18B C -0.206(6) 1.299(5) 0.692(4) 0.070(12) Uiso 0.5 1 d D . P C 2
H18D H -0.2278 1.2417 0.7516 0.105 Uiso 0.5 1 calc R U P C 2
H18E H -0.1421 1.3434 0.6896 0.105 Uiso 0.5 1 calc R U P C 2
H18F H -0.2719 1.3442 0.6832 0.105 Uiso 0.5 1 calc R U P C 2
C19B C -0.270(5) 1.175(5) 0.625(5) 0.076(12) Uiso 0.5 1 d D . P C 2
H19D H -0.2723 1.1057 0.6740 0.114 Uiso 0.5 1 calc R U P C 2
H19E H -0.3407 1.2143 0.6421 0.114 Uiso 0.5 1 calc R U P C 2
H19F H -0.2659 1.1612 0.5684 0.114 Uiso 0.5 1 calc R U P C 2
C20B C -0.143(8) 1.351(5) 0.544(5) 0.107(19) Uiso 0.5 1 d D . P C 2
H20D H -0.0723 1.3830 0.5442 0.161 Uiso 0.5 1 calc R U P C 2
H20E H -0.1332 1.3439 0.4832 0.161 Uiso 0.5 1 calc R U P C 2
H20F H -0.2080 1.3969 0.5569 0.161 Uiso 0.5 1 calc R U P C 2
C21 C 0.275(2) 1.063(2) 0.4087(17) 0.057(6) Uani 1 1 d . . . . .
C22 C 0.307(3) 1.095(2) 0.3037(16) 0.065(7) Uani 1 1 d D . . . .
C23A C 0.420(5) 1.170(6) 0.258(5) 0.096(16) Uiso 0.5 1 d D . P D 1
H23A H 0.4093 1.2336 0.2783 0.145 Uiso 0.5 1 calc R U P D 1
H23B H 0.4855 1.1291 0.2752 0.145 Uiso 0.5 1 calc R U P D 1
H23C H 0.4353 1.1934 0.1913 0.145 Uiso 0.5 1 calc R U P D 1
C24A C 0.205(5) 1.159(6) 0.274(5) 0.088(15) Uiso 0.5 1 d D . P D 1
H24A H 0.1893 1.2205 0.2981 0.133 Uiso 0.5 1 calc R U P D 1
H24B H 0.2238 1.1871 0.2073 0.133 Uiso 0.5 1 calc R U P D 1
H24C H 0.1358 1.1115 0.2981 0.133 Uiso 0.5 1 calc R U P D 1
C25A C 0.334(6) 0.998(4) 0.267(4) 0.074(12) Uiso 0.5 1 d D . P D 1
H25A H 0.3531 1.0252 0.2003 0.111 Uiso 0.5 1 calc R U P D 1
H25B H 0.3987 0.9590 0.2863 0.111 Uiso 0.5 1 calc R U P D 1
H25C H 0.2655 0.9495 0.2912 0.111 Uiso 0.5 1 calc R U P D 1
C23B C 0.368(7) 1.212(5) 0.262(5) 0.096(16) Uiso 0.5 1 d D . P D 2
H23D H 0.3174 1.2625 0.2884 0.145 Uiso 0.5 1 calc R U P D 2
H23E H 0.4414 1.2088 0.2769 0.145 Uiso 0.5 1 calc R U P D 2
H23F H 0.3813 1.2379 0.1959 0.145 Uiso 0.5 1 calc R U P D 2
C24B C 0.196(5) 1.115(6) 0.271(5) 0.088(15) Uiso 0.5 1 d D . P D 2
H24D H 0.1448 1.1619 0.3001 0.133 Uiso 0.5 1 calc R U P D 2
H24E H 0.2164 1.1492 0.2043 0.133 Uiso 0.5 1 calc R U P D 2
H24F H 0.1553 1.0449 0.2869 0.133 Uiso 0.5 1 calc R U P D 2
C25B C 0.390(5) 1.022(5) 0.260(4) 0.074(12) Uiso 0.5 1 d D . P D 2
H25D H 0.4036 1.0501 0.1939 0.111 Uiso 0.5 1 calc R U P D 2
H25E H 0.4629 1.0199 0.2755 0.111 Uiso 0.5 1 calc R U P D 2
H25F H 0.3556 0.9482 0.2835 0.111 Uiso 0.5 1 calc R U P D 2
C26 C 0.515(2) 0.7118(19) 0.5359(19) 0.060(7) Uani 1 1 d . . . . .
C27 C 0.584(3) 0.673(3) 0.458(2) 0.079(7) Uani 1 1 d . U . . .
C28 C 0.713(3) 0.671(4) 0.448(3) 0.123(11) Uani 1 1 d . U . . .
H28A H 0.7522 0.6454 0.3969 0.184 Uiso 1 1 calc R U . . .
H28B H 0.7411 0.7449 0.4359 0.184 Uiso 1 1 calc R U . . .
H28C H 0.7276 0.6227 0.5042 0.184 Uiso 1 1 calc R U . . .
C29 C 0.559(4) 0.728(3) 0.366(2) 0.104(10) Uani 1 1 d . U . . .
H29A H 0.6072 0.6972 0.3205 0.156 Uiso 1 1 calc R U . . .
H29B H 0.4773 0.7158 0.3719 0.156 Uiso 1 1 calc R U . . .
H29C H 0.5758 0.8062 0.3461 0.156 Uiso 1 1 calc R U . . .
C30 C 0.546(4) 0.551(4) 0.479(3) 0.119(11) Uani 1 1 d . U . . .
H30A H 0.5900 0.5248 0.4292 0.179 Uiso 1 1 calc R U . . .
H30B H 0.5611 0.5052 0.5364 0.179 Uiso 1 1 calc R U . . .
H30C H 0.4634 0.5467 0.4847 0.179 Uiso 1 1 calc R U . . .
C31 C 0.400(2) 0.496(2) 0.8651(16) 0.047(5) Uani 1 1 d . . . . .
C32 C 0.424(2) 0.3696(19) 0.9056(18) 0.058(7) Uani 1 1 d D . . . .
C33A C 0.554(4) 0.355(5) 0.873(5) 0.076(12) Uiso 0.5 1 d D . P E 1
H33A H 0.5876 0.4176 0.8192 0.114 Uiso 0.5 1 calc R U P E 1
H33B H 0.5887 0.3509 0.9216 0.114 Uiso 0.5 1 calc R U P E 1
H33C H 0.5676 0.2885 0.8568 0.114 Uiso 0.5 1 calc R U P E 1
C34A C 0.388(7) 0.315(6) 0.840(5) 0.088(15) Uiso 0.5 1 d D . P E 1
H34A H 0.4376 0.3450 0.7776 0.133 Uiso 0.5 1 calc R U P E 1
H34B H 0.3967 0.2361 0.8621 0.133 Uiso 0.5 1 calc R U P E 1
H34C H 0.3072 0.3304 0.8404 0.133 Uiso 0.5 1 calc R U P E 1
C35A C 0.328(5) 0.300(5) 0.985(3) 0.073(12) Uiso 0.5 1 d D . P E 1
H35A H 0.2543 0.3355 0.9844 0.109 Uiso 0.5 1 calc R U P E 1
H35B H 0.3240 0.2285 0.9775 0.109 Uiso 0.5 1 calc R U P E 1
H35C H 0.3451 0.2909 1.0423 0.109 Uiso 0.5 1 calc R U P E 1
C33B C 0.539(4) 0.357(5) 0.928(5) 0.076(12) Uiso 0.5 1 d D . P E 2
H33D H 0.6012 0.3881 0.8717 0.114 Uiso 0.5 1 calc R U P E 2
H33E H 0.5386 0.3957 0.9710 0.114 Uiso 0.5 1 calc R U P E 2
H33F H 0.5526 0.2801 0.9552 0.114 Uiso 0.5 1 calc R U P E 2
C34B C 0.442(7) 0.314(7) 0.828(5) 0.088(15) Uiso 0.5 1 d D . P E 2
H34D H 0.4900 0.3623 0.7699 0.133 Uiso 0.5 1 calc R U P E 2
H34E H 0.4793 0.2447 0.8452 0.133 Uiso 0.5 1 calc R U P E 2
H34F H 0.3665 0.3018 0.8201 0.133 Uiso 0.5 1 calc R U P E 2
C35B C 0.352(5) 0.316(5) 1.004(3) 0.073(12) Uiso 0.5 1 d D . P E 2
H35D H 0.2706 0.3147 1.0058 0.109 Uiso 0.5 1 calc R U P E 2
H35E H 0.3774 0.2412 1.0261 0.109 Uiso 0.5 1 calc R U P E 2
H35F H 0.3633 0.3568 1.0420 0.109 Uiso 0.5 1 calc R U P E 2
C36 C 0.052(3) 0.618(2) 1.109(2) 0.064(7) Uani 1 1 d . . . . .
C37 C 0.027(3) 0.528(2) 1.2011(19) 0.071(9) Uani 1 1 d D . . . .
C38A C 0.087(8) 0.567(7) 1.257(5) 0.107(18) Uiso 0.5 1 d D . P F 1
H38A H 0.0659 0.6414 1.2540 0.161 Uiso 0.5 1 calc R U P F 1
H38B H 0.0637 0.5194 1.3209 0.161 Uiso 0.5 1 calc R U P F 1
H38C H 0.1710 0.5641 1.2327 0.161 Uiso 0.5 1 calc R U P F 1
C39A C 0.039(6) 0.417(4) 1.190(5) 0.079(13) Uiso 0.5 1 d D . P F 1
H39A H -0.0085 0.4118 1.1508 0.119 Uiso 0.5 1 calc R U P F 1
H39B H 0.1195 0.4060 1.1615 0.119 Uiso 0.5 1 calc R U P F 1
H39C H 0.0122 0.3613 1.2496 0.119 Uiso 0.5 1 calc R U P F 1
C40A C -0.095(5) 0.531(7) 1.270(5) 0.100(16) Uiso 0.5 1 d D . P F 1
H40A H -0.1045 0.6020 1.2787 0.150 Uiso 0.5 1 calc R U P F 1
H40B H -0.1557 0.5170 1.2457 0.150 Uiso 0.5 1 calc R U P F 1
H40C H -0.0991 0.4744 1.3289 0.150 Uiso 0.5 1 calc R U P F 1
C38B C 0.018(8) 0.564(7) 1.282(5) 0.107(18) Uiso 0.5 1 d D . P F 2
H38D H -0.0275 0.6297 1.2779 0.161 Uiso 0.5 1 calc R U P F 2
H38E H -0.0192 0.5062 1.3385 0.161 Uiso 0.5 1 calc R U P F 2
H38F H 0.0957 0.5799 1.2837 0.161 Uiso 0.5 1 calc R U P F 2
C39B C 0.095(6) 0.428(4) 1.200(5) 0.079(13) Uiso 0.5 1 d D . P F 2
H39D H 0.0967 0.4096 1.1458 0.119 Uiso 0.5 1 calc R U P F 2
H39E H 0.1742 0.4407 1.2001 0.119 Uiso 0.5 1 calc R U P F 2
H39F H 0.0593 0.3671 1.2549 0.119 Uiso 0.5 1 calc R U P F 2
C40B C -0.106(5) 0.499(6) 1.222(6) 0.100(16) Uiso 0.5 1 d D . P F 2
H40D H -0.1513 0.5641 1.2230 0.150 Uiso 0.5 1 calc R U P F 2
H40E H -0.1175 0.4721 1.1754 0.150 Uiso 0.5 1 calc R U P F 2
H40F H -0.1316 0.4427 1.2822 0.150 Uiso 0.5 1 calc R U P F 2
C41 C -0.174(2) 0.9415(19) 0.985(2) 0.056(7) Uani 1 1 d . . . . .
C42 C -0.302(3) 0.970(2) 1.0288(19) 0.075(9) Uani 1 1 d D . . . .
C43A C -0.273(8) 1.097(5) 1.016(6) 0.11(2) Uiso 0.5 1 d D . P G 1
H43A H -0.2452 1.1382 0.9510 0.169 Uiso 0.5 1 calc R U P G 1
H43B H -0.3426 1.1297 1.0439 0.169 Uiso 0.5 1 calc R U P G 1
H43C H -0.2129 1.0985 1.0459 0.169 Uiso 0.5 1 calc R U P G 1
C44A C -0.340(7) 0.928(6) 1.128(3) 0.099(17) Uiso 0.5 1 d D . P G 1
H44A H -0.2785 0.9398 1.1530 0.149 Uiso 0.5 1 calc R U P G 1
H44B H -0.4091 0.9657 1.1508 0.149 Uiso 0.5 1 calc R U P G 1
H44C H -0.3583 0.8501 1.1480 0.149 Uiso 0.5 1 calc R U P G 1
C45A C -0.387(5) 0.961(6) 0.971(4) 0.080(13) Uiso 0.5 1 d D . P G 1
H45A H -0.3487 0.9933 0.9062 0.120 Uiso 0.5 1 calc R U P G 1
H45B H -0.4066 0.8848 0.9851 0.120 Uiso 0.5 1 calc R U P G 1
H45C H -0.4574 1.0005 0.9879 0.120 Uiso 0.5 1 calc R U P G 1
C43B C -0.310(8) 1.066(6) 1.075(6) 0.11(2) Uiso 0.5 1 d D . P G 2
H43D H -0.2646 1.1297 1.0299 0.169 Uiso 0.5 1 calc R U P G 2
H43E H -0.3906 1.0851 1.0941 0.169 Uiso 0.5 1 calc R U P G 2
H43F H -0.2791 1.0396 1.1278 0.169 Uiso 0.5 1 calc R U P G 2
C44B C -0.372(6) 0.882(5) 1.102(5) 0.099(17) Uiso 0.5 1 d D . P G 2
H44D H -0.4494 0.9072 1.1241 0.149 Uiso 0.5 1 calc R U P G 2
H44E H -0.3785 0.8222 1.0785 0.149 Uiso 0.5 1 calc R U P G 2
H44F H -0.3360 0.8553 1.1518 0.149 Uiso 0.5 1 calc R U P G 2
C45B C -0.365(6) 1.013(6) 0.949(4) 0.080(13) Uiso 0.5 1 d D . P G 2
H45D H -0.3194 1.0733 0.8990 0.120 Uiso 0.5 1 calc R U P G 2
H45E H -0.3731 0.9540 0.9259 0.120 Uiso 0.5 1 calc R U P G 2
H45F H -0.4420 1.0387 0.9729 0.120 Uiso 0.5 1 calc R U P G 2
C46 C 0.0861(19) 0.7807(18) 0.5600(15) 0.044(5) Uani 1 1 d . . . . .
C47 C 0.084(2) 0.714(2) 0.4946(17) 0.052(6) Uani 1 1 d D . . . .
C48A C 0.209(3) 0.674(5) 0.458(4) 0.060(10) Uiso 0.5 1 d D . P H 1
H48A H 0.2616 0.7377 0.4240 0.090 Uiso 0.5 1 calc R U P H 1
H48B H 0.2359 0.6278 0.5090 0.090 Uiso 0.5 1 calc R U P H 1
H48C H 0.2070 0.6335 0.4169 0.090 Uiso 0.5 1 calc R U P H 1
C49A C 0.046(6) 0.804(5) 0.409(4) 0.074(12) Uiso 0.5 1 d D . P H 1
H49A H 0.1035 0.8642 0.3804 0.111 Uiso 0.5 1 calc R U P H 1
H49B H 0.0426 0.7699 0.3643 0.111 Uiso 0.5 1 calc R U P H 1
H49C H -0.0294 0.8317 0.4323 0.111 Uiso 0.5 1 calc R U P H 1
C50A C 0.004(9) 0.615(6) 0.546(8) 0.093(15) Uiso 0.5 1 d D . P H 1
H50A H -0.0743 0.6385 0.5697 0.139 Uiso 0.5 1 calc R U P H 1
H50B H 0.0021 0.5741 0.5055 0.139 Uiso 0.5 1 calc R U P H 1
H50C H 0.0310 0.5684 0.5976 0.139 Uiso 0.5 1 calc R U P H 1
C48B C 0.210(3) 0.720(5) 0.430(4) 0.060(10) Uiso 0.5 1 d D . P H 2
H48D H 0.2346 0.7964 0.3978 0.090 Uiso 0.5 1 calc R U P H 2
H48E H 0.2626 0.6837 0.4656 0.090 Uiso 0.5 1 calc R U P H 2
H48F H 0.2104 0.6843 0.3847 0.090 Uiso 0.5 1 calc R U P H 2
C49B C -0.003(5) 0.772(5) 0.433(4) 0.074(12) Uiso 0.5 1 d D . P H 2
H49D H 0.0273 0.8451 0.3938 0.111 Uiso 0.5 1 calc R U P H 2
H49E H -0.0091 0.7289 0.3946 0.111 Uiso 0.5 1 calc R U P H 2
H49F H -0.0795 0.7771 0.4729 0.111 Uiso 0.5 1 calc R U P H 2
C50B C 0.028(9) 0.602(6) 0.551(8) 0.093(15) Uiso 0.5 1 d D . P H 2
H50D H -0.0498 0.6113 0.5880 0.139 Uiso 0.5 1 calc R U P H 2
H50E H 0.0221 0.5626 0.5104 0.139 Uiso 0.5 1 calc R U P H 2
H50F H 0.0742 0.5620 0.5913 0.139 Uiso 0.5 1 calc R U P H 2
C51 C -0.023(2) 0.5743(18) 0.8856(18) 0.053(6) Uani 1 1 d . . . . .
C52 C -0.060(2) 0.450(2) 0.917(2) 0.068(7) Uani 1 1 d D . . . .
C53A C 0.017(7) 0.376(7) 0.976(6) 0.113(19) Uiso 0.5 1 d D . P I 1
H53A H 0.0062 0.3956 1.0318 0.170 Uiso 0.5 1 calc R U P I 1
H53B H -0.0059 0.2998 0.9931 0.170 Uiso 0.5 1 calc R U P I 1
H53C H 0.0983 0.3874 0.9411 0.170 Uiso 0.5 1 calc R U P I 1
C54A C -0.049(7) 0.426(7) 0.829(4) 0.093(15) Uiso 0.5 1 d D . P I 1
H54A H -0.0981 0.4743 0.7952 0.139 Uiso 0.5 1 calc R U P I 1
H54B H 0.0317 0.4378 0.7915 0.139 Uiso 0.5 1 calc R U P I 1
H54C H -0.0726 0.3503 0.8435 0.139 Uiso 0.5 1 calc R U P I 1
C55A C -0.203(4) 0.423(6) 0.964(5) 0.095(15) Uiso 0.5 1 d D . P I 1
H55A H -0.2273 0.4344 1.0231 0.142 Uiso 0.5 1 calc R U P I 1
H55B H -0.2456 0.4713 0.9232 0.142 Uiso 0.5 1 calc R U P I 1
H55C H -0.2203 0.3472 0.9715 0.142 Uiso 0.5 1 calc R U P I 1
C53B C 0.045(7) 0.379(7) 0.940(6) 0.113(19) Uiso 0.5 1 d D . P I 2
H53D H 0.0671 0.3964 0.9883 0.170 Uiso 0.5 1 calc R U P I 2
H53E H 0.0231 0.3018 0.9616 0.170 Uiso 0.5 1 calc R U P I 2
H53F H 0.1112 0.3946 0.8856 0.170 Uiso 0.5 1 calc R U P I 2
C54B C -0.103(7) 0.432(7) 0.843(4) 0.093(15) Uiso 0.5 1 d D . P I 2
H54D H -0.1259 0.3550 0.8614 0.139 Uiso 0.5 1 calc R U P I 2
H54E H -0.1692 0.4771 0.8350 0.139 Uiso 0.5 1 calc R U P I 2
H54F H -0.0411 0.4508 0.7859 0.139 Uiso 0.5 1 calc R U P I 2
C55B C -0.178(5) 0.429(6) 1.007(4) 0.095(15) Uiso 0.5 1 d D . P I 2
H55D H -0.1573 0.4397 1.0586 0.142 Uiso 0.5 1 calc R U P I 2
H55E H -0.2371 0.4808 0.9908 0.142 Uiso 0.5 1 calc R U P I 2
H55F H -0.2085 0.3548 1.0254 0.142 Uiso 0.5 1 calc R U P I 2
N1 N 0.279(2) 1.2820(17) 0.5398(15) 0.061(5) Uani 1 1 d . . . . .
N2 N 0.6393(16) 0.7473(17) 0.7362(15) 0.055(5) Uani 1 1 d D . . . .
N3 N 0.100(2) 0.934(2) 1.0837(15) 0.073(7) Uani 1 1 d D . . . .
O1 O 0.2282(11) 0.8862(11) 0.7672(9) 0.029(3) Uani 1 1 d D . . . .
H1 H 0.2824 0.9323 0.7776 0.043 Uiso 1 1 d DR U . . .
O2 O 0.1277(10) 0.9779(10) 0.6295(8) 0.026(3) Uani 1 1 d D . . . .
H2 H 0.0725 0.9606 0.5997 0.038 Uiso 1 1 d DR U . . .
O3 O 0.3071(11) 0.7055(10) 0.7274(9) 0.031(3) Uani 1 1 d D . . . .
H3 H 0.2843 0.6422 0.7132 0.046 Uiso 1 1 d DR U . . .
O4 O 0.0379(12) 0.8001(10) 0.9060(9) 0.033(3) Uani 1 1 d D . . . .
H4 H -0.0328 0.7539 0.9223 0.050 Uiso 1 1 d DR U . . .
O5 O 0.1562(14) 1.1320(12) 0.7024(12) 0.051(4) Uani 1 1 d . U . . .
O6 O 0.3443(14) 1.0662(12) 0.5791(11) 0.048(4) Uani 1 1 d . . . . .
O7 O 0.4801(12) 0.8680(12) 0.6517(11) 0.044(3) Uani 1 1 d D . . . .
O8 O 0.4145(13) 0.7408(12) 0.8466(11) 0.046(4) Uani 1 1 d D . . . .
O9 O 0.2155(14) 0.8146(12) 0.9763(10) 0.045(4) Uani 1 1 d D . . . .
O10 O 0.0894(14) 1.0000(12) 0.9088(11) 0.050(4) Uani 1 1 d D . . . .
O11 O -0.0754(14) 1.0970(14) 0.7029(11) 0.055(4) Uani 1 1 d . . . . .
O12 O 0.0377(13) 1.1984(12) 0.5641(11) 0.051(4) Uani 1 1 d . . . . .
O13 O 0.2243(14) 1.1371(13) 0.4416(9) 0.047(4) Uani 1 1 d . . . . .
O14 O 0.2992(16) 0.9677(13) 0.4546(11) 0.058(4) Uani 1 1 d . . . . .
O15 O 0.4367(14) 0.7837(14) 0.5216(11) 0.057(4) Uani 1 1 d . . . . .
O16 O 0.5417(14) 0.6710(13) 0.6111(11) 0.047(4) Uani 1 1 d . . . . .
O17 O 0.4743(13) 0.5478(12) 0.7959(10) 0.044(4) Uani 1 1 d . . . . .
O18 O 0.3045(13) 0.5307(12) 0.9065(11) 0.052(4) Uani 1 1 d . . . . .
O19 O 0.1173(17) 0.6026(13) 1.0377(11) 0.061(5) Uani 1 1 d . . . . .
O20 O 0.0096(15) 0.7129(13) 1.1069(11) 0.054(4) Uani 1 1 d . . . . .
O21 O -0.1152(15) 0.8942(13) 1.0400(12) 0.055(4) Uani 1 1 d . . . . .
O22 O -0.1395(15) 0.9680(13) 0.8971(10) 0.057(4) Uani 1 1 d . . . . .
O24 O 0.1708(13) 0.7663(13) 0.5950(12) 0.052(4) Uani 1 1 d . . . . .
O25 O 0.0033(16) 0.8419(16) 0.5786(12) 0.071(5) Uani 1 1 d D . . . .
O26 O 0.0841(13) 0.6023(13) 0.8526(11) 0.049(4) Uani 1 1 d . . . . .
O27 O -0.1053(16) 0.6416(13) 0.8960(15) 0.076(6) Uani 1 1 d D . . . .
Cr1 Cr 0.1907(3) 1.1302(3) 0.5748(2) 0.0434(8) Uani 1 1 d . . . . .
Cr2 Cr 0.4745(3) 0.7093(3) 0.7275(2) 0.0385(8) Uani 1 1 d . . . . .
Cr3 Cr 0.0518(3) 0.8557(3) 1.0044(2) 0.0440(9) Uani 1 1 d . . . . .
Y1 Y 0.04230(15) 0.97098(14) 0.78590(12) 0.0357(5) Uani 1 1 d . . . . .
Y2 Y 0.30644(15) 0.87975(14) 0.61125(13) 0.0361(5) Uani 1 1 d . . . . .
Y3 Y 0.21663(15) 0.70512(14) 0.88191(13) 0.0357(5) Uani 1 1 d . . . . .
O23 O -0.0667(13) 0.8421(12) 0.7581(9) 0.047(4) Uani 1 1 d D . . . .
H123 H -0.0361 0.8503 0.6951 0.070 Uiso 1 1 d DR U . . .
H223 H -0.0730 0.7801 0.8089 0.070 Uiso 1 1 d DR U . . .
O28 O 0.195(3) 0.527(3) 0.701(2) 0.20(2) Uani 1 1 d D . . . .
H128 H 0.1878 0.5875 0.6599 0.304 Uiso 1 1 d DR U . . .
H228 H 0.1625 0.5346 0.7542 0.304 Uiso 1 1 d DR U . . .
O29A O 0.509(10) 0.519(10) 1.146(8) 0.24(3) Uiso 0.5 1 d . . P J 1
O29B O 0.425(10) 0.609(9) 1.218(8) 0.24(3) Uiso 0.5 1 d . . P K 2
O30A O -0.160(6) 0.178(6) 1.220(5) 0.154(17) Uiso 0.5 1 d . . P L 1
O30B O 0.696(7) 1.013(6) 0.357(5) 0.154(17) Uiso 0.5 1 d . . P M 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.42(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.35(7) . ?
C2 N1 1.45(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O5 1.36(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.42(4) . ?
C4 N1 1.46(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O6 1.35(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.48(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7A C8A 1.38(7) . ?
C7A N2 1.50(4) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A O7 1.35(4) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.38(7) . ?
C9A N2 1.46(4) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A O8 1.41(4) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C7B C8B 1.43(7) . ?
C7B N2 1.49(4) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B O7 1.35(4) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.37(7) . ?
C9B N2 1.45(4) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B O8 1.40(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 N3 1.48(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12A C13A 1.49(9) . ?
C12A N3 1.55(5) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A O9 1.37(4) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.45(7) . ?
C14A N3 1.53(4) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A O10 1.35(4) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C12B C13B 1.54(9) . ?
C12B N3 1.55(5) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B O9 1.36(4) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.35(7) . ?
C14B N3 1.52(4) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B O10 1.35(4) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16 O11 1.23(3) . ?
C16 O12 1.30(3) . ?
C16 C17 1.50(3) . ?
C17 C20A 1.43(5) . ?
C17 C20B 1.43(5) . ?
C17 C19B 1.50(5) . ?
C17 C19A 1.50(5) . ?
C17 C18A 1.58(4) . ?
C17 C18B 1.59(4) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21 O14 1.25(3) . ?
C21 O13 1.27(3) . ?
C21 C22 1.51(3) . ?
C22 C25B 1.49(5) . ?
C22 C25A 1.51(4) . ?
C22 C24A 1.52(5) . ?
C22 C24B 1.53(5) . ?
C22 C23A 1.55(5) . ?
C22 C23B 1.56(5) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26 O16 1.25(3) . ?
C26 O15 1.28(3) . ?
C26 C27 1.48(3) . ?
C27 C28 1.49(5) . ?
C27 C29 1.51(5) . ?
C27 C30 1.55(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O17 1.21(3) . ?
C31 O18 1.27(3) . ?
C31 C32 1.56(3) . ?
C32 C35B 1.49(4) . ?
C32 C35A 1.49(4) . ?
C32 C33B 1.50(5) . ?
C32 C33A 1.50(5) . ?
C32 C34B 1.57(5) . ?
C32 C34A 1.59(5) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36 O19 1.24(3) . ?
C36 O20 1.27(3) . ?
C36 C37 1.50(4) . ?
C37 C39B 1.47(5) . ?
C37 C39A 1.48(5) . ?
C37 C38B 1.48(5) . ?
C37 C38A 1.50(5) . ?
C37 C40A 1.55(5) . ?
C37 C40B 1.56(6) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41 O21 1.24(3) . ?
C41 O22 1.26(3) . ?
C41 C42 1.56(4) . ?
C42 C44B 1.43(5) . ?
C42 C44A 1.43(5) . ?
C42 C45A 1.56(5) . ?
C42 C45B 1.58(5) . ?
C42 C43B 1.60(6) . ?
C42 C43A 1.61(6) . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
C46 O25 1.24(3) . ?
C46 O24 1.25(3) . ?
C46 C47 1.55(3) . ?
C47 C50A 1.49(5) . ?
C47 C50B 1.49(5) . ?
C47 C48B 1.54(4) . ?
C47 C48A 1.54(4) . ?
C47 C49B 1.60(4) . ?
C47 C49A 1.61(4) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C51 O26 1.26(3) . ?
C51 O27 1.27(3) . ?
C51 C52 1.55(4) . ?
C52 C54B 1.48(5) . ?
C52 C54A 1.49(5) . ?
C52 C53A 1.55(6) . ?
C52 C53B 1.55(6) . ?
C52 C55B 1.66(5) . ?
C52 C55A 1.66(5) . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
N1 Cr1 2.09(2) . ?
N2 Cr2 2.095(19) . ?
N3 Cr3 2.06(2) . ?
O1 Y1 2.374(13) . ?
O1 Y2 2.404(13) . ?
O1 Y3 2.411(13) . ?
O1 H1 0.9800 . ?
O2 Cr1 1.953(13) . ?
O2 Y1 2.368(12) . ?
O2 Y2 2.382(12) . ?
O2 H2 0.9800 . ?
O3 Cr2 1.987(13) . ?
O3 Y3 2.373(13) . ?
O3 Y2 2.377(13) . ?
O3 H3 0.9800 . ?
O4 Cr3 1.959(14) . ?
O4 Y3 2.368(13) . ?
O4 Y1 2.370(13) . ?
O4 H4 0.9800 . ?
O5 Cr1 1.951(17) . ?
O5 Y1 2.317(16) . ?
O6 Cr1 1.955(16) . ?
O6 Y2 2.313(15) . ?
O7 Cr2 1.982(15) . ?
O7 Y2 2.303(14) . ?
O8 Cr2 1.979(16) . ?
O8 Y3 2.291(15) . ?
O9 Cr3 1.941(16) . ?
O9 Y3 2.354(13) . ?
O10 Cr3 1.944(16) . ?
O10 Y1 2.311(15) . ?
O11 Y1 2.368(15) . ?
O12 Cr1 1.984(15) . ?
O13 Cr1 2.004(14) . ?
O14 Y2 2.385(16) . ?
O15 Y2 2.355(13) . ?
O16 Cr2 1.993(15) . ?
O17 Cr2 1.990(14) . ?
O18 Y3 2.357(14) . ?
O19 Y3 2.371(16) . ?
O20 Cr3 1.982(16) . ?
O21 Cr3 1.973(16) . ?
O22 Y1 2.357(16) . ?
O24 Y2 2.353(16) . ?
O26 Y3 2.342(16) . ?
Cr1 Y1 3.328(4) . ?
Cr1 Y2 3.333(4) . ?
Cr2 Y2 3.310(4) . ?
Cr2 Y3 3.319(4) . ?
Cr3 Y1 3.314(4) . ?
Cr3 Y3 3.328(4) . ?
Y1 O23 2.377(14) . ?
Y1 Y2 3.939(2) . ?
Y1 Y3 3.945(2) . ?
Y2 Y3 3.989(3) . ?
O23 H123 0.9318 . ?
O23 H223 0.9138 . ?
O28 H128 0.8500 . ?
O28 H228 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 120(4) . . ?
C3 C2 H2A 107.3 . . ?
N1 C2 H2A 107.3 . . ?
C3 C2 H2B 107.3 . . ?
N1 C2 H2B 107.3 . . ?
H2A C2 H2B 106.9 . . ?
C2 C3 O5 118(4) . . ?
C2 C3 H3A 107.8 . . ?
O5 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
O5 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C5 C4 N1 117(3) . . ?
C5 C4 H4A 108.2 . . ?
N1 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
N1 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
O6 C5 C4 115(3) . . ?
O6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
O6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8A C7A N2 118(4) . . ?
C8A C7A H7A1 107.8 . . ?
N2 C7A H7A1 107.8 . . ?
C8A C7A H7A2 107.8 . . ?
N2 C7A H7A2 107.8 . . ?
H7A1 C7A H7A2 107.2 . . ?
O7 C8A C7A 117(4) . . ?
O7 C8A H8A1 108.1 . . ?
C7A C8A H8A1 108.1 . . ?
O7 C8A H8A2 108.1 . . ?
C7A C8A H8A2 108.1 . . ?
H8A1 C8A H8A2 107.3 . . ?
C10A C9A N2 118(4) . . ?
C10A C9A H9A1 107.8 . . ?
N2 C9A H9A1 107.8 . . ?
C10A C9A H9A2 107.8 . . ?
N2 C9A H9A2 107.8 . . ?
H9A1 C9A H9A2 107.1 . . ?
C9A C10A O8 117(4) . . ?
C9A C10A H10A 108.0 . . ?
O8 C10A H10A 108.0 . . ?
C9A C10A H10B 108.0 . . ?
O8 C10A H10B 108.0 . . ?
H10A C10A H10B 107.3 . . ?
C8B C7B N2 114(4) . . ?
C8B C7B H7B1 108.7 . . ?
N2 C7B H7B1 108.7 . . ?
C8B C7B H7B2 108.7 . . ?
N2 C7B H7B2 108.7 . . ?
H7B1 C7B H7B2 107.6 . . ?
O7 C8B C7B 119(4) . . ?
O7 C8B H8B1 107.6 . . ?
C7B C8B H8B1 107.6 . . ?
O7 C8B H8B2 107.6 . . ?
C7B C8B H8B2 107.6 . . ?
H8B1 C8B H8B2 107.1 . . ?
C10B C9B N2 121(4) . . ?
C10B C9B H9B1 107.1 . . ?
N2 C9B H9B1 107.1 . . ?
C10B C9B H9B2 107.1 . . ?
N2 C9B H9B2 107.1 . . ?
H9B1 C9B H9B2 106.8 . . ?
C9B C10B O8 116(4) . . ?
C9B C10B H10C 108.4 . . ?
O8 C10B H10C 108.4 . . ?
C9B C10B H10D 108.4 . . ?
O8 C10B H10D 108.4 . . ?
H10C C10B H10D 107.4 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13A C12A N3 108(4) . . ?
C13A C12A H12A 110.1 . . ?
N3 C12A H12A 110.1 . . ?
C13A C12A H12B 110.1 . . ?
N3 C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
O9 C13A C12A 115(4) . . ?
O9 C13A H13A 108.6 . . ?
C12A C13A H13A 108.6 . . ?
O9 C13A H13B 108.6 . . ?
C12A C13A H13B 108.6 . . ?
H13A C13A H13B 107.6 . . ?
C15A C14A N3 112(4) . . ?
C15A C14A H14A 109.1 . . ?
N3 C14A H14A 109.1 . . ?
C15A C14A H14B 109.1 . . ?
N3 C14A H14B 109.1 . . ?
H14A C14A H14B 107.9 . . ?
O10 C15A C14A 117(4) . . ?
O10 C15A H15A 108.1 . . ?
C14A C15A H15A 108.1 . . ?
O10 C15A H15B 108.1 . . ?
C14A C15A H15B 108.1 . . ?
H15A C15A H15B 107.3 . . ?
C13B C12B N3 105(4) . . ?
C13B C12B H12C 110.8 . . ?
N3 C12B H12C 110.8 . . ?
C13B C12B H12D 110.8 . . ?
N3 C12B H12D 110.8 . . ?
H12C C12B H12D 108.9 . . ?
O9 C13B C12B 112(4) . . ?
O9 C13B H13C 109.3 . . ?
C12B C13B H13C 109.3 . . ?
O9 C13B H13D 109.3 . . ?
C12B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B N3 111(4) . . ?
C15B C14B H14C 109.4 . . ?
N3 C14B H14C 109.4 . . ?
C15B C14B H14D 109.4 . . ?
N3 C14B H14D 109.4 . . ?
H14C C14B H14D 108.0 . . ?
O10 C15B C14B 123(4) . . ?
O10 C15B H15C 106.6 . . ?
C14B C15B H15C 106.6 . . ?
O10 C15B H15D 106.6 . . ?
C14B C15B H15D 106.6 . . ?
H15C C15B H15D 106.5 . . ?
O11 C16 O12 125(2) . . ?
O11 C16 C17 118(2) . . ?
O12 C16 C17 117(2) . . ?
C20B C17 C19B 120(5) . . ?
C20A C17 C16 113(4) . . ?
C20B C17 C16 119(4) . . ?
C19B C17 C16 112(3) . . ?
C20A C17 C19A 119(5) . . ?
C16 C17 C19A 112(3) . . ?
C20A C17 C18A 100(4) . . ?
C16 C17 C18A 108(3) . . ?
C19A C17 C18A 103(4) . . ?
C20B C17 C18B 90(4) . . ?
C19B C17 C18B 104(4) . . ?
C16 C17 C18B 108(3) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O14 C21 O13 126(2) . . ?
O14 C21 C22 119(2) . . ?
O13 C21 C22 115(2) . . ?
C25B C22 C21 117(3) . . ?
C25A C22 C21 114(3) . . ?
C25A C22 C24A 111(4) . . ?
C21 C22 C24A 106(4) . . ?
C25B C22 C24B 112(4) . . ?
C21 C22 C24B 110(4) . . ?
C25A C22 C23A 105(4) . . ?
C21 C22 C23A 111(4) . . ?
C24A C22 C23A 109(5) . . ?
C25B C22 C23B 107(4) . . ?
C21 C22 C23B 108(4) . . ?
C24B C22 C23B 103(4) . . ?
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C24A H24A 109.5 . . ?
C22 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C23B H23D 109.5 . . ?
C22 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22 C24B H24D 109.5 . . ?
C22 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O16 C26 O15 125(2) . . ?
O16 C26 C27 116(2) . . ?
O15 C26 C27 119(3) . . ?
C26 C27 C28 113(3) . . ?
C26 C27 C29 116(3) . . ?
C28 C27 C29 111(3) . . ?
C26 C27 C30 109(3) . . ?
C28 C27 C30 106(3) . . ?
C29 C27 C30 101(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O17 C31 O18 128(2) . . ?
O17 C31 C32 116(2) . . ?
O18 C31 C32 117(2) . . ?
C35B C32 C33B 95(4) . . ?
C35A C32 C33A 133(4) . . ?
C35B C32 C31 114(3) . . ?
C35A C32 C31 117(3) . . ?
C33B C32 C31 109(3) . . ?
C33A C32 C31 107(3) . . ?
C35B C32 C34B 123(4) . . ?
C33B C32 C34B 104(4) . . ?
C31 C32 C34B 109(4) . . ?
C35A C32 C34A 88(4) . . ?
C33A C32 C34A 96(4) . . ?
C31 C32 C34A 104(3) . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C34A H34A 109.5 . . ?
C32 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32 C35A H35A 109.5 . . ?
C32 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32 C34B H34D 109.5 . . ?
C32 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32 C35B H35D 109.5 . . ?
C32 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O19 C36 O20 121(2) . . ?
O19 C36 C37 121(2) . . ?
O20 C36 C37 118(2) . . ?
C39B C37 C38B 114(5) . . ?
C39A C37 C38A 125(5) . . ?
C39B C37 C36 114(3) . . ?
C39A C37 C36 111(3) . . ?
C38B C37 C36 116(4) . . ?
C38A C37 C36 105(4) . . ?
C39A C37 C40A 108(4) . . ?
C38A C37 C40A 91(5) . . ?
C36 C37 C40A 116(4) . . ?
C39B C37 C40B 109(4) . . ?
C38B C37 C40B 98(5) . . ?
C36 C37 C40B 104(4) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O21 C41 O22 127(2) . . ?
O21 C41 C42 116(2) . . ?
O22 C41 C42 117(2) . . ?
C44A C42 C45A 120(5) . . ?
C44B C42 C41 116(4) . . ?
C44A C42 C41 114(4) . . ?
C45A C42 C41 112(3) . . ?
C44B C42 C45B 108(5) . . ?
C41 C42 C45B 108(3) . . ?
C44B C42 C43B 104(5) . . ?
C41 C42 C43B 114(4) . . ?
C45B C42 C43B 107(5) . . ?
C44A C42 C43A 99(5) . . ?
C45A C42 C43A 113(5) . . ?
C41 C42 C43A 96(4) . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C45A H45A 109.5 . . ?
C42 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42 C45B H45D 109.5 . . ?
C42 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O25 C46 O24 123.0(19) . . ?
O25 C46 C47 119.8(19) . . ?
O24 C46 C47 117.1(18) . . ?
C50B C47 C48B 119(5) . . ?
C50A C47 C48A 109(5) . . ?
C50A C47 C46 110(5) . . ?
C50B C47 C46 109(5) . . ?
C48B C47 C46 107(3) . . ?
C48A C47 C46 110(3) . . ?
C50B C47 C49B 104(5) . . ?
C48B C47 C49B 109(4) . . ?
C46 C47 C49B 108(3) . . ?
C50A C47 C49A 116(5) . . ?
C48A C47 C49A 109(4) . . ?
C46 C47 C49A 103(3) . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47 C50A H50A 109.5 . . ?
C47 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
O26 C51 O27 124(2) . . ?
O26 C51 C52 119(2) . . ?
O27 C51 C52 117(2) . . ?
C54A C52 C53A 113(5) . . ?
C54B C52 C51 108(4) . . ?
C54A C52 C51 105(4) . . ?
C53A C52 C51 111(4) . . ?
C54B C52 C53B 115(5) . . ?
C51 C52 C53B 109(4) . . ?
C54B C52 C55B 104(5) . . ?
C51 C52 C55B 107(3) . . ?
C53B C52 C55B 113(5) . . ?
C54A C52 C55A 98(4) . . ?
C53A C52 C55A 114(5) . . ?
C51 C52 C55A 115(3) . . ?
C52 C53A H53A 109.5 . . ?
C52 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52 C54A H54A 109.5 . . ?
C52 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C55A H55A 109.5 . . ?
C52 C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C52 C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C52 C53B H53D 109.5 . . ?
C52 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52 C55B H55D 109.5 . . ?
C52 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C1 N1 C2 110(3) . . ?
C1 N1 C4 111(3) . . ?
C2 N1 C4 115(3) . . ?
C1 N1 Cr1 114.7(18) . . ?
C2 N1 Cr1 103(2) . . ?
C4 N1 Cr1 102.1(16) . . ?
C9B N2 C6 101(3) . . ?
C9A N2 C6 118(3) . . ?
C9B N2 C7B 118(3) . . ?
C6 N2 C7B 115(3) . . ?
C9A N2 C7A 119(3) . . ?
C6 N2 C7A 99(3) . . ?
C9B N2 Cr2 100(2) . . ?
C9A N2 Cr2 107(2) . . ?
C6 N2 Cr2 113.9(16) . . ?
C7B N2 Cr2 108(2) . . ?
C7A N2 Cr2 99(2) . . ?
C11 N3 C14B 98(3) . . ?
C11 N3 C14A 117(3) . . ?
C11 N3 C12B 113(3) . . ?
C14B N3 C12B 117(4) . . ?
C11 N3 C12A 99(3) . . ?
C14A N3 C12A 114(4) . . ?
C11 N3 Cr3 115(2) . . ?
C14B N3 Cr3 105(3) . . ?
C14A N3 Cr3 109(3) . . ?
C12B N3 Cr3 108(3) . . ?
C12A N3 Cr3 102(3) . . ?
Y1 O1 Y2 111.1(5) . . ?
Y1 O1 Y3 111.1(5) . . ?
Y2 O1 Y3 111.9(5) . . ?
Y1 O1 H1 107.5 . . ?
Y2 O1 H1 107.7 . . ?
Y3 O1 H1 107.4 . . ?
Cr1 O2 Y1 100.3(5) . . ?
Cr1 O2 Y2 100.0(5) . . ?
Y1 O2 Y2 112.1(5) . . ?
Cr1 O2 H2 114.2 . . ?
Y1 O2 H2 114.3 . . ?
Y2 O2 H2 114.3 . . ?
Cr2 O3 Y3 98.8(5) . . ?
Cr2 O3 Y2 98.2(5) . . ?
Y3 O3 Y2 114.2(5) . . ?
Cr2 O3 H3 114.7 . . ?
Y3 O3 H3 114.5 . . ?
Y2 O3 H3 114.3 . . ?
Cr3 O4 Y3 100.1(6) . . ?
Cr3 O4 Y1 99.5(5) . . ?
Y3 O4 Y1 112.8(5) . . ?
Cr3 O4 H4 114.7 . . ?
Y3 O4 H4 114.3 . . ?
Y1 O4 H4 113.8 . . ?
C3 O5 Cr1 112(2) . . ?
C3 O5 Y1 144(2) . . ?
Cr1 O5 Y1 102.1(6) . . ?
C5 O6 Cr1 113.5(15) . . ?
C5 O6 Y2 144.0(16) . . ?
Cr1 O6 Y2 102.3(7) . . ?
C8A O7 Cr2 111(3) . . ?
C8B O7 Cr2 114(3) . . ?
C8A O7 Y2 140(3) . . ?
C8B O7 Y2 145(3) . . ?
Cr2 O7 Y2 100.9(6) . . ?
C10B O8 Cr2 109(3) . . ?
C10A O8 Cr2 112(3) . . ?
C10B O8 Y3 139(3) . . ?
C10A O8 Y3 146(3) . . ?
Cr2 O8 Y3 101.7(6) . . ?
C13B O9 Cr3 112(3) . . ?
C13A O9 Cr3 114(3) . . ?
C13B O9 Y3 143(3) . . ?
C13A O9 Y3 141(3) . . ?
Cr3 O9 Y3 101.1(6) . . ?
C15A O10 Cr3 117(2) . . ?
C15B O10 Cr3 109(3) . . ?
C15A O10 Y1 141(3) . . ?
C15B O10 Y1 138(3) . . ?
Cr3 O10 Y1 101.9(6) . . ?
C16 O11 Y1 138.1(15) . . ?
C16 O12 Cr1 125.2(14) . . ?
C21 O13 Cr1 124.9(15) . . ?
C21 O14 Y2 135.2(16) . . ?
C26 O15 Y2 135.2(16) . . ?
C26 O16 Cr2 126.8(14) . . ?
C31 O17 Cr2 126.5(14) . . ?
C31 O18 Y3 133.8(15) . . ?
C36 O19 Y3 139.4(16) . . ?
C36 O20 Cr3 127.7(17) . . ?
C41 O21 Cr3 125.4(16) . . ?
C41 O22 Y1 135.2(17) . . ?
C46 O24 Y2 136.5(15) . . ?
C51 O26 Y3 136.5(15) . . ?
O5 Cr1 O2 86.2(6) . . ?
O5 Cr1 O6 91.6(7) . . ?
O2 Cr1 O6 86.2(6) . . ?
O5 Cr1 O12 90.7(7) . . ?
O2 Cr1 O12 95.2(6) . . ?
O6 Cr1 O12 177.4(7) . . ?
O5 Cr1 O13 176.9(6) . . ?
O2 Cr1 O13 96.4(6) . . ?
O6 Cr1 O13 90.2(6) . . ?
O12 Cr1 O13 87.4(7) . . ?
O5 Cr1 N1 84.6(8) . . ?
O2 Cr1 N1 166.8(7) . . ?
O6 Cr1 N1 84.7(8) . . ?
O12 Cr1 N1 94.3(8) . . ?
O13 Cr1 N1 93.2(8) . . ?
O5 Cr1 Y1 42.9(5) . . ?
O2 Cr1 Y1 44.4(4) . . ?
O6 Cr1 Y1 96.3(5) . . ?
O12 Cr1 Y1 86.2(5) . . ?
O13 Cr1 Y1 139.3(5) . . ?
N1 Cr1 Y1 127.4(6) . . ?
O5 Cr1 Y2 96.9(5) . . ?
O2 Cr1 Y2 44.8(4) . . ?
O6 Cr1 Y2 42.7(4) . . ?
O12 Cr1 Y2 138.1(5) . . ?
O13 Cr1 Y2 86.1(4) . . ?
N1 Cr1 Y2 127.3(6) . . ?
Y1 Cr1 Y2 72.52(8) . . ?
O8 Cr2 O7 93.2(6) . . ?
O8 Cr2 O3 86.4(6) . . ?
O7 Cr2 O3 87.2(6) . . ?
O8 Cr2 O17 90.6(6) . . ?
O7 Cr2 O17 176.2(7) . . ?
O3 Cr2 O17 93.6(6) . . ?
O8 Cr2 O16 176.4(7) . . ?
O7 Cr2 O16 89.5(6) . . ?
O3 Cr2 O16 96.2(6) . . ?
O17 Cr2 O16 86.7(6) . . ?
O8 Cr2 N2 84.1(7) . . ?
O7 Cr2 N2 83.7(7) . . ?
O3 Cr2 N2 166.4(7) . . ?
O17 Cr2 N2 96.2(7) . . ?
O16 Cr2 N2 93.8(8) . . ?
O8 Cr2 Y2 98.1(5) . . ?
O7 Cr2 Y2 43.1(4) . . ?
O3 Cr2 Y2 45.3(4) . . ?
O17 Cr2 Y2 136.7(5) . . ?
O16 Cr2 Y2 85.5(5) . . ?
N2 Cr2 Y2 126.8(6) . . ?
O8 Cr2 Y3 42.5(4) . . ?
O7 Cr2 Y3 98.1(4) . . ?
O3 Cr2 Y3 45.0(4) . . ?
O17 Cr2 Y3 85.0(5) . . ?
O16 Cr2 Y3 139.4(5) . . ?
N2 Cr2 Y3 126.6(6) . . ?
Y2 Cr2 Y3 73.99(8) . . ?
O9 Cr3 O10 91.6(7) . . ?
O9 Cr3 O4 87.0(6) . . ?
O10 Cr3 O4 86.8(6) . . ?
O9 Cr3 O21 177.0(7) . . ?
O10 Cr3 O21 90.6(7) . . ?
O4 Cr3 O21 95.2(7) . . ?
O9 Cr3 O20 90.1(7) . . ?
O10 Cr3 O20 176.8(6) . . ?
O4 Cr3 O20 96.0(6) . . ?
O21 Cr3 O20 87.6(7) . . ?
O9 Cr3 N3 84.4(8) . . ?
O10 Cr3 N3 83.0(8) . . ?
O4 Cr3 N3 166.5(9) . . ?
O21 Cr3 N3 93.8(9) . . ?
O20 Cr3 N3 94.5(9) . . ?
O9 Cr3 Y1 96.8(4) . . ?
O10 Cr3 Y1 43.0(4) . . ?
O4 Cr3 Y1 44.9(4) . . ?
O21 Cr3 Y1 86.2(5) . . ?
O20 Cr3 Y1 139.3(5) . . ?
N3 Cr3 Y1 126.0(7) . . ?
O9 Cr3 Y3 44.0(4) . . ?
O10 Cr3 Y3 97.6(5) . . ?
O4 Cr3 Y3 44.5(4) . . ?
O21 Cr3 Y3 137.7(5) . . ?
O20 Cr3 Y3 85.4(4) . . ?
N3 Cr3 Y3 128.3(7) . . ?
Y1 Cr3 Y3 72.88(8) . . ?
O10 Y1 O5 82.0(6) . . ?
O10 Y1 O22 74.7(6) . . ?
O5 Y1 O22 122.3(6) . . ?
O10 Y1 O2 141.2(5) . . ?
O5 Y1 O2 69.4(5) . . ?
O22 Y1 O2 143.0(5) . . ?
O10 Y1 O11 120.9(6) . . ?
O5 Y1 O11 73.6(6) . . ?
O22 Y1 O11 74.9(5) . . ?
O2 Y1 O11 76.2(5) . . ?
O10 Y1 O4 69.9(5) . . ?
O5 Y1 O4 141.5(5) . . ?
O22 Y1 O4 75.7(5) . . ?
O2 Y1 O4 118.6(5) . . ?
O11 Y1 O4 143.7(5) . . ?
O10 Y1 O1 82.6(5) . . ?
O5 Y1 O1 83.0(5) . . ?
O22 Y1 O1 142.1(5) . . ?
O2 Y1 O1 68.6(4) . . ?
O11 Y1 O1 142.8(5) . . ?
O4 Y1 O1 68.1(4) . . ?
O10 Y1 O23 139.2(5) . . ?
O5 Y1 O23 138.7(5) . . ?
O22 Y1 O23 79.9(6) . . ?
O2 Y1 O23 73.3(4) . . ?
O11 Y1 O23 81.1(6) . . ?
O4 Y1 O23 73.3(5) . . ?
O1 Y1 O23 99.5(5) . . ?
O10 Y1 Cr3 35.0(4) . . ?
O5 Y1 Cr3 115.5(4) . . ?
O22 Y1 Cr3 66.1(4) . . ?
O2 Y1 Cr3 145.4(3) . . ?
O11 Y1 Cr3 138.3(4) . . ?
O4 Y1 Cr3 35.7(3) . . ?
O1 Y1 Cr3 77.9(3) . . ?
O23 Y1 Cr3 105.1(3) . . ?
O10 Y1 Cr1 115.5(4) . . ?
O5 Y1 Cr1 35.0(4) . . ?
O22 Y1 Cr1 138.8(4) . . ?
O2 Y1 Cr1 35.3(3) . . ?
O11 Y1 Cr1 65.8(4) . . ?
O4 Y1 Cr1 145.3(3) . . ?
O1 Y1 Cr1 78.4(3) . . ?
O23 Y1 Cr1 104.7(3) . . ?
Cr3 Y1 Cr1 144.36(11) . . ?
O10 Y1 Y2 114.8(4) . . ?
O5 Y1 Y2 76.0(4) . . ?
O22 Y1 Y2 161.3(4) . . ?
O2 Y1 Y2 34.1(3) . . ?
O11 Y1 Y2 110.1(4) . . ?
O4 Y1 Y2 92.1(3) . . ?
O1 Y1 Y2 34.7(3) . . ?
O23 Y1 Y2 83.1(3) . . ?
Cr3 Y1 Y2 111.62(8) . . ?
Cr1 Y1 Y2 53.79(7) . . ?
O10 Y1 Y3 76.3(4) . . ?
O5 Y1 Y3 115.4(4) . . ?
O22 Y1 Y3 109.1(4) . . ?
O2 Y1 Y3 92.4(3) . . ?
O11 Y1 Y3 162.4(4) . . ?
O4 Y1 Y3 33.6(3) . . ?
O1 Y1 Y3 34.8(3) . . ?
O23 Y1 Y3 82.8(4) . . ?
Cr3 Y1 Y3 53.72(7) . . ?
Cr1 Y1 Y3 112.05(8) . . ?
Y2 Y1 Y3 60.78(4) . . ?
O7 Y2 O6 80.6(5) . . ?
O7 Y2 O24 140.2(5) . . ?
O6 Y2 O24 138.9(5) . . ?
O7 Y2 O15 73.6(5) . . ?
O6 Y2 O15 118.6(6) . . ?
O24 Y2 O15 80.1(6) . . ?
O7 Y2 O3 71.5(5) . . ?
O6 Y2 O3 140.7(5) . . ?
O24 Y2 O3 74.9(5) . . ?
O15 Y2 O3 79.7(5) . . ?
O7 Y2 O2 138.9(5) . . ?
O6 Y2 O2 69.3(5) . . ?
O24 Y2 O2 76.0(5) . . ?
O15 Y2 O2 145.7(5) . . ?
O3 Y2 O2 116.4(4) . . ?
O7 Y2 O14 121.6(6) . . ?
O6 Y2 O14 74.3(6) . . ?
O24 Y2 O14 77.1(6) . . ?
O15 Y2 O14 74.0(5) . . ?
O3 Y2 O14 144.3(5) . . ?
O2 Y2 O14 77.0(5) . . ?
O7 Y2 O1 81.3(5) . . ?
O6 Y2 O1 82.3(5) . . ?
O24 Y2 O1 104.5(5) . . ?
O15 Y2 O1 143.1(5) . . ?
O3 Y2 O1 66.8(4) . . ?
O2 Y2 O1 67.9(4) . . ?
O14 Y2 O1 143.0(5) . . ?
O7 Y2 Cr2 36.0(4) . . ?
O6 Y2 Cr2 115.0(4) . . ?
O24 Y2 Cr2 106.0(4) . . ?
O15 Y2 Cr2 67.1(4) . . ?
O3 Y2 Cr2 36.4(3) . . ?
O2 Y2 Cr2 143.4(3) . . ?
O14 Y2 Cr2 139.5(4) . . ?
O1 Y2 Cr2 76.6(3) . . ?
O7 Y2 Cr1 113.9(4) . . ?
O6 Y2 Cr1 35.0(4) . . ?
O24 Y2 Cr1 105.8(4) . . ?
O15 Y2 Cr1 137.0(4) . . ?
O3 Y2 Cr1 143.3(3) . . ?
O2 Y2 Cr1 35.3(3) . . ?
O14 Y2 Cr1 66.4(4) . . ?
O1 Y2 Cr1 77.9(3) . . ?
Cr2 Y2 Cr1 143.21(10) . . ?
O7 Y2 Y1 112.7(4) . . ?
O6 Y2 Y1 75.6(4) . . ?
O24 Y2 Y1 87.8(4) . . ?
O15 Y2 Y1 165.8(5) . . ?
O3 Y2 Y1 90.1(3) . . ?
O2 Y2 Y1 33.8(3) . . ?
O14 Y2 Y1 110.6(4) . . ?
O1 Y2 Y1 34.2(3) . . ?
Cr2 Y2 Y1 109.83(8) . . ?
Cr1 Y2 Y1 53.69(7) . . ?
O7 Y2 Y3 76.1(4) . . ?
O6 Y2 Y3 114.2(4) . . ?
O24 Y2 Y3 87.2(4) . . ?
O15 Y2 Y3 111.9(4) . . ?
O3 Y2 Y3 32.9(3) . . ?
O2 Y2 Y3 91.1(3) . . ?
O14 Y2 Y3 162.2(5) . . ?
O1 Y2 Y3 34.1(3) . . ?
Cr2 Y2 Y3 53.11(7) . . ?
Cr1 Y2 Y3 110.91(8) . . ?
Y1 Y2 Y3 59.68(4) . . ?
O8 Y3 O26 140.8(5) . . ?
O8 Y3 O9 79.9(5) . . ?
O26 Y3 O9 139.1(5) . . ?
O8 Y3 O18 74.4(5) . . ?
O26 Y3 O18 78.3(6) . . ?
O9 Y3 O18 121.9(6) . . ?
O8 Y3 O4 138.7(5) . . ?
O26 Y3 O4 75.7(5) . . ?
O9 Y3 O4 69.3(5) . . ?
O18 Y3 O4 145.6(5) . . ?
O8 Y3 O19 117.9(6) . . ?
O26 Y3 O19 81.1(6) . . ?
O9 Y3 O19 71.9(5) . . ?
O18 Y3 O19 75.9(5) . . ?
O4 Y3 O19 78.2(5) . . ?
O8 Y3 O3 71.1(5) . . ?
O26 Y3 O3 76.0(5) . . ?
O9 Y3 O3 138.9(5) . . ?
O18 Y3 O3 77.8(5) . . ?
O4 Y3 O3 116.5(5) . . ?
O19 Y3 O3 148.0(5) . . ?
O8 Y3 O1 81.3(5) . . ?
O26 Y3 O1 104.8(5) . . ?
O9 Y3 O1 80.9(5) . . ?
O18 Y3 O1 142.0(5) . . ?
O4 Y3 O1 67.6(4) . . ?
O19 Y3 O1 142.1(5) . . ?
O3 Y3 O1 66.8(4) . . ?
O8 Y3 Cr2 35.7(4) . . ?
O26 Y3 Cr2 107.0(4) . . ?
O9 Y3 Cr2 113.6(4) . . ?
O18 Y3 Cr2 66.9(4) . . ?
O4 Y3 Cr2 142.9(3) . . ?
O19 Y3 Cr2 138.8(4) . . ?
O3 Y3 Cr2 36.3(3) . . ?
O1 Y3 Cr2 76.3(3) . . ?
O8 Y3 Cr3 113.3(4) . . ?
O26 Y3 Cr3 105.8(4) . . ?
O9 Y3 Cr3 34.9(4) . . ?
O18 Y3 Cr3 139.5(4) . . ?
O4 Y3 Cr3 35.4(3) . . ?
O19 Y3 Cr3 65.4(4) . . ?
O3 Y3 Cr3 142.7(3) . . ?
O1 Y3 Cr3 77.1(3) . . ?
Cr2 Y3 Cr3 141.93(11) . . ?
O8 Y3 Y1 112.9(4) . . ?
O26 Y3 Y1 87.6(4) . . ?
O9 Y3 Y1 74.9(4) . . ?
O18 Y3 Y1 163.2(4) . . ?
O4 Y3 Y1 33.6(3) . . ?
O19 Y3 Y1 111.2(4) . . ?
O3 Y3 Y1 90.0(3) . . ?
O1 Y3 Y1 34.2(3) . . ?
Cr2 Y3 Y1 109.49(8) . . ?
Cr3 Y3 Y1 53.39(7) . . ?
O8 Y3 Y2 75.9(4) . . ?
O26 Y3 Y2 88.0(4) . . ?
O9 Y3 Y2 112.5(4) . . ?
O18 Y3 Y2 110.3(4) . . ?
O4 Y3 Y2 90.9(3) . . ?
O19 Y3 Y2 166.2(5) . . ?
O3 Y3 Y2 32.9(3) . . ?
O1 Y3 Y2 34.0(3) . . ?
Cr2 Y3 Y2 52.90(7) . . ?
Cr3 Y3 Y2 110.13(8) . . ?
Y1 Y3 Y2 59.54(4) . . ?
Y1 O23 H123 105.5 . . ?
Y1 O23 H223 103.9 . . ?
H123 O23 H223 129.4 . . ?
H128 O28 H228 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 O5 -4(9) . . . . ?
N1 C4 C5 O6 33(5) . . . . ?
N2 C7A C8A O7 -19(7) . . . . ?
N2 C9A C10A O8 16(8) . . . . ?
N2 C7B C8B O7 -16(7) . . . . ?
N2 C9B C10B O8 7(8) . . . . ?
N3 C12A C13A O9 -36(7) . . . . ?
N3 C14A C15A O10 9(7) . . . . ?
N3 C12B C13B O9 -47(6) . . . . ?
N3 C14B C15B O10 -1(8) . . . . ?
O11 C16 C17 C20A -163(4) . . . . ?
O12 C16 C17 C20A 20(5) . . . . ?
O11 C16 C17 C20B 159(5) . . . . ?
O12 C16 C17 C20B -18(5) . . . . ?
O11 C16 C17 C19B -55(4) . . . . ?
O12 C16 C17 C19B 128(3) . . . . ?
O11 C16 C17 C19A -26(4) . . . . ?
O12 C16 C17 C19A 157(3) . . . . ?
O11 C16 C17 C18A 87(3) . . . . ?
O12 C16 C17 C18A -89(3) . . . . ?
O11 C16 C17 C18B 59(4) . . . . ?
O12 C16 C17 C18B -118(3) . . . . ?
O14 C21 C22 C25B -14(5) . . . . ?
O13 C21 C22 C25B 167(4) . . . . ?
O14 C21 C22 C25A 17(5) . . . . ?
O13 C21 C22 C25A -163(3) . . . . ?
O14 C21 C22 C24A 139(4) . . . . ?
O13 C21 C22 C24A -40(4) . . . . ?
O14 C21 C22 C24B 115(4) . . . . ?
O13 C21 C22 C24B -64(4) . . . . ?
O14 C21 C22 C23A -102(4) . . . . ?
O13 C21 C22 C23A 79(4) . . . . ?
O14 C21 C22 C23B -134(4) . . . . ?
O13 C21 C22 C23B 47(4) . . . . ?
O16 C26 C27 C28 -46(4) . . . . ?
O15 C26 C27 C28 133(3) . . . . ?
O16 C26 C27 C29 -175(3) . . . . ?
O15 C26 C27 C29 4(4) . . . . ?
O16 C26 C27 C30 71(4) . . . . ?
O15 C26 C27 C30 -110(3) . . . . ?
O17 C31 C32 C35B 163(3) . . . . ?
O18 C31 C32 C35B -19(4) . . . . ?
O17 C31 C32 C35A -173(3) . . . . ?
O18 C31 C32 C35A 4(4) . . . . ?
O17 C31 C32 C33B 58(4) . . . . ?
O18 C31 C32 C33B -124(3) . . . . ?
O17 C31 C32 C33A 24(4) . . . . ?
O18 C31 C32 C33A -159(3) . . . . ?
O17 C31 C32 C34B -55(4) . . . . ?
O18 C31 C32 C34B 122(4) . . . . ?
O17 C31 C32 C34A -78(4) . . . . ?
O18 C31 C32 C34A 100(4) . . . . ?
O19 C36 C37 C39B 7(5) . . . . ?
O20 C36 C37 C39B -170(4) . . . . ?
O19 C36 C37 C39A -26(5) . . . . ?
O20 C36 C37 C39A 157(4) . . . . ?
O19 C36 C37 C38B 143(5) . . . . ?
O20 C36 C37 C38B -34(5) . . . . ?
O19 C36 C37 C38A 112(5) . . . . ?
O20 C36 C37 C38A -65(5) . . . . ?
O19 C36 C37 C40A -150(4) . . . . ?
O20 C36 C37 C40A 33(5) . . . . ?
O19 C36 C37 C40B -112(4) . . . . ?
O20 C36 C37 C40B 71(4) . . . . ?
O21 C41 C42 C44B -50(5) . . . . ?
O22 C41 C42 C44B 129(4) . . . . ?
O21 C41 C42 C44A -6(5) . . . . ?
O22 C41 C42 C44A 174(4) . . . . ?
O21 C41 C42 C45A -146(3) . . . . ?
O22 C41 C42 C45A 34(4) . . . . ?
O21 C41 C42 C45B -172(3) . . . . ?
O22 C41 C42 C45B 8(4) . . . . ?
O21 C41 C42 C43B 69(5) . . . . ?
O22 C41 C42 C43B -111(4) . . . . ?
O21 C41 C42 C43A 97(4) . . . . ?
O22 C41 C42 C43A -84(4) . . . . ?
O25 C46 C47 C50A -78(5) . . . . ?
O24 C46 C47 C50A 99(5) . . . . ?
O25 C46 C47 C50B -91(5) . . . . ?
O24 C46 C47 C50B 86(5) . . . . ?
O25 C46 C47 C48B 139(3) . . . . ?
O24 C46 C47 C48B -44(4) . . . . ?
O25 C46 C47 C48A 162(3) . . . . ?
O24 C46 C47 C48A -21(4) . . . . ?
O25 C46 C47 C49B 21(4) . . . . ?
O24 C46 C47 C49B -161(3) . . . . ?
O25 C46 C47 C49A 46(4) . . . . ?
O24 C46 C47 C49A -137(3) . . . . ?
O26 C51 C52 C54B -102(4) . . . . ?
O27 C51 C52 C54B 79(4) . . . . ?
O26 C51 C52 C54A -77(4) . . . . ?
O27 C51 C52 C54A 104(4) . . . . ?
O26 C51 C52 C53A 46(5) . . . . ?
O27 C51 C52 C53A -133(4) . . . . ?
O26 C51 C52 C53B 24(5) . . . . ?
O27 C51 C52 C53B -155(4) . . . . ?
O26 C51 C52 C55B 147(4) . . . . ?
O27 C51 C52 C55B -33(4) . . . . ?
O26 C51 C52 C55A 177(4) . . . . ?
O27 C51 C52 C55A -2(5) . . . . ?
C3 C2 N1 C1 135(6) . . . . ?
C3 C2 N1 C4 -99(6) . . . . ?
C3 C2 N1 Cr1 12(7) . . . . ?
C5 C4 N1 C1 -153(3) . . . . ?
C5 C4 N1 C2 81(4) . . . . ?
C5 C4 N1 Cr1 -30(4) . . . . ?
C10B C9B N2 C6 -142(5) . . . . ?
C10B C9B N2 C7B 92(6) . . . . ?
C10B C9B N2 Cr2 -25(5) . . . . ?
C10A C9A N2 C6 -139(5) . . . . ?
C10A C9A N2 C7A 101(5) . . . . ?
C10A C9A N2 Cr2 -9(5) . . . . ?
C8B C7B N2 C9B -101(5) . . . . ?
C8B C7B N2 C6 140(4) . . . . ?
C8B C7B N2 Cr2 12(5) . . . . ?
C8A C7A N2 C9A -80(6) . . . . ?
C8A C7A N2 C6 150(5) . . . . ?
C8A C7A N2 Cr2 34(5) . . . . ?
C15B C14B N3 C11 -138(5) . . . . ?
C15B C14B N3 C12B 100(6) . . . . ?
C15B C14B N3 Cr3 -20(6) . . . . ?
C15A C14A N3 C11 -136(5) . . . . ?
C15A C14A N3 C12A 111(6) . . . . ?
C15A C14A N3 Cr3 -3(6) . . . . ?
C13B C12B N3 C11 159(4) . . . . ?
C13B C12B N3 C14B -88(5) . . . . ?
C13B C12B N3 Cr3 30(5) . . . . ?
C13A C12A N3 C11 160(5) . . . . ?
C13A C12A N3 C14A -75(6) . . . . ?
C13A C12A N3 Cr3 42(5) . . . . ?
C2 C3 O5 Cr1 -7(7) . . . . ?
C2 C3 O5 Y1 -166(4) . . . . ?
C4 C5 O6 Cr1 -16(5) . . . . ?
C4 C5 O6 Y2 158(2) . . . . ?
C7A C8A O7 Cr2 -9(6) . . . . ?
C7A C8A O7 Y2 -148(4) . . . . ?
C7B C8B O7 Cr2 12(6) . . . . ?
C7B C8B O7 Y2 -170(3) . . . . ?
C9B C10B O8 Cr2 17(6) . . . . ?
C9B C10B O8 Y3 155(3) . . . . ?
C9A C10A O8 Cr2 -14(6) . . . . ?
C9A C10A O8 Y3 174(3) . . . . ?
C12B C13B O9 Cr3 42(5) . . . . ?
C12B C13B O9 Y3 -165(3) . . . . ?
C12A C13A O9 Cr3 8(6) . . . . ?
C12A C13A O9 Y3 -145(4) . . . . ?
C14A C15A O10 Cr3 -12(6) . . . . ?
C14A C15A O10 Y1 176(3) . . . . ?
C14B C15B O10 Cr3 23(7) . . . . ?
C14B C15B O10 Y1 158(4) . . . . ?
O12 C16 O11 Y1 7(4) . . . . ?
C17 C16 O11 Y1 -169.8(17) . . . . ?
O11 C16 O12 Cr1 -4(3) . . . . ?
C17 C16 O12 Cr1 172.1(16) . . . . ?
O14 C21 O13 Cr1 10(4) . . . . ?
C22 C21 O13 Cr1 -170.9(17) . . . . ?
O13 C21 O14 Y2 -15(4) . . . . ?
C22 C21 O14 Y2 166.1(18) . . . . ?
O16 C26 O15 Y2 1(4) . . . . ?
C27 C26 O15 Y2 -178(2) . . . . ?
O15 C26 O16 Cr2 -2(4) . . . . ?
C27 C26 O16 Cr2 176.7(19) . . . . ?
O18 C31 O17 Cr2 4(3) . . . . ?
C32 C31 O17 Cr2 -178.8(15) . . . . ?
O17 C31 O18 Y3 -2(4) . . . . ?
C32 C31 O18 Y3 -179.4(16) . . . . ?
O20 C36 O19 Y3 9(5) . . . . ?
C37 C36 O19 Y3 -168(2) . . . . ?
O19 C36 O20 Cr3 -10(4) . . . . ?
C37 C36 O20 Cr3 166.5(19) . . . . ?
O22 C41 O21 Cr3 4(4) . . . . ?
C42 C41 O21 Cr3 -176.3(17) . . . . ?
O21 C41 O22 Y1 -9(4) . . . . ?
C42 C41 O22 Y1 171.0(17) . . . . ?
O25 C46 O24 Y2 -52(4) . . . . ?
C47 C46 O24 Y2 131.1(19) . . . . ?
O27 C51 O26 Y3 52(4) . . . . ?
C52 C51 O26 Y3 -127(2) . . . . ?

_refine_diff_density_max         2.821
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.186





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2108073'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H113 Cr3 Dy3 N3 O30'
_chemical_formula_weight         1939.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.840(5)
_cell_length_b                   12.803(5)
_cell_length_c                   15.825(5)
_cell_angle_alpha                70.741(5)
_cell_angle_beta                 73.517(5)
_cell_angle_gamma                86.314(5)
_cell_volume                     2170.4(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8374
_cell_measurement_theta_min      3.8950
_cell_measurement_theta_max      28.3670

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             974
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    2.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            17525
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.634
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13362
_reflns_number_gt                12378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.9709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.212(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13362
_refine_ls_number_parameters     778
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0434(18) 0.5876(12) 0.0884(13) 0.082(5) Uani 1 1 d . . . . .
H1A H -0.0404 0.5951 0.1016 0.123 Uiso 1 1 calc R U . . .
H1B H 0.0800 0.6561 0.0810 0.123 Uiso 1 1 calc R U . . .
H1C H 0.0726 0.5693 0.0321 0.123 Uiso 1 1 calc R U . . .
C2A C 0.1919(19) 0.476(3) 0.123(2) 0.051(5) Uiso 0.5 1 d D . P A 1
H2A1 H 0.2035 0.4987 0.0566 0.062 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.2438 0.5230 0.1343 0.062 Uiso 0.5 1 calc R U P A 1
C3A C 0.229(2) 0.364(2) 0.154(2) 0.050(5) Uiso 0.5 1 d D . P A 1
H3A1 H 0.2744 0.3446 0.0994 0.060 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.2813 0.3589 0.1924 0.060 Uiso 0.5 1 calc R U P A 1
C4A C 0.055(3) 0.525(2) 0.2540(16) 0.049(4) Uiso 0.5 1 d D . P A 1
H4A1 H 0.1309 0.5457 0.2567 0.059 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.0050 0.5885 0.2524 0.059 Uiso 0.5 1 calc R U P A 1
C5A C 0.005(3) 0.437(2) 0.335(2) 0.051(5) Uiso 0.5 1 d D . P A 1
H5A1 H 0.0666 0.4062 0.3636 0.061 Uiso 0.5 1 calc R U P A 1
H5A2 H -0.0514 0.4683 0.3774 0.061 Uiso 0.5 1 calc R U P A 1
C2B C 0.1929(19) 0.473(2) 0.162(2) 0.051(5) Uiso 0.5 1 d D . P A 2
H2B1 H 0.2384 0.4994 0.0967 0.062 Uiso 0.5 1 calc R U P A 2
H2B2 H 0.2205 0.5142 0.1936 0.062 Uiso 0.5 1 calc R U P A 2
C3B C 0.219(2) 0.363(2) 0.198(2) 0.050(5) Uiso 0.5 1 d D . P A 2
H3B1 H 0.2270 0.3503 0.2599 0.060 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.2946 0.3495 0.1596 0.060 Uiso 0.5 1 calc R U P A 2
C4B C 0.007(2) 0.538(2) 0.2457(17) 0.049(4) Uiso 0.5 1 d D . P A 2
H4B1 H 0.0632 0.5780 0.2590 0.059 Uiso 0.5 1 calc R U P A 2
H4B2 H -0.0504 0.5909 0.2253 0.059 Uiso 0.5 1 calc R U P A 2
C5B C -0.051(3) 0.4582(18) 0.328(2) 0.051(5) Uiso 0.5 1 d D . P A 2
H5B1 H -0.0156 0.4591 0.3762 0.061 Uiso 0.5 1 calc R U P A 2
H5B2 H -0.1323 0.4797 0.3465 0.061 Uiso 0.5 1 calc R U P A 2
C6 C 0.5208(10) -0.1203(13) 0.3478(12) 0.061(4) Uani 1 1 d . . . . .
H6A H 0.5214 -0.1354 0.2921 0.091 Uiso 1 1 calc R U . . .
H6B H 0.5973 -0.0925 0.3413 0.091 Uiso 1 1 calc R U . . .
H6C H 0.5015 -0.1873 0.4001 0.091 Uiso 1 1 calc R U . . .
C7A C 0.412(3) -0.056(3) 0.4620(14) 0.052(5) Uiso 0.5 1 d D . P B 1
H7A1 H 0.4450 -0.1267 0.4881 0.062 Uiso 0.5 1 calc R U P B 1
H7A2 H 0.4559 0.0005 0.4685 0.062 Uiso 0.5 1 calc R U P B 1
C8A C 0.293(2) -0.058(3) 0.5181(19) 0.054(5) Uiso 0.5 1 d D . P B 1
H8A1 H 0.2758 -0.1286 0.5676 0.065 Uiso 0.5 1 calc R U P B 1
H8A2 H 0.2862 -0.0008 0.5471 0.065 Uiso 0.5 1 calc R U P B 1
C9A C 0.460(2) 0.0851(17) 0.3097(19) 0.046(4) Uiso 0.5 1 d D . P B 1
H9A1 H 0.4789 0.1197 0.3501 0.055 Uiso 0.5 1 calc R U P B 1
H9A2 H 0.5287 0.0924 0.2572 0.055 Uiso 0.5 1 calc R U P B 1
C10A C 0.370(2) 0.140(2) 0.277(2) 0.044(4) Uiso 0.5 1 d D . P B 1
H10A H 0.4046 0.1849 0.2130 0.052 Uiso 0.5 1 calc R U P B 1
H10B H 0.3418 0.1917 0.3118 0.052 Uiso 0.5 1 calc R U P B 1
C7B C 0.420(3) -0.005(3) 0.4447(17) 0.052(5) Uiso 0.5 1 d D . P B 2
H7B1 H 0.4618 0.0655 0.4264 0.062 Uiso 0.5 1 calc R U P B 2
H7B2 H 0.4553 -0.0596 0.4877 0.062 Uiso 0.5 1 calc R U P B 2
C8B C 0.295(2) 0.006(3) 0.492(2) 0.054(5) Uiso 0.5 1 d D . P B 2
H8B1 H 0.2850 -0.0257 0.5582 0.065 Uiso 0.5 1 calc R U P B 2
H8B2 H 0.2803 0.0839 0.4782 0.065 Uiso 0.5 1 calc R U P B 2
C9B C 0.476(2) 0.0640(19) 0.2766(16) 0.046(4) Uiso 0.5 1 d D . P B 2
H9B1 H 0.5197 0.1130 0.2921 0.055 Uiso 0.5 1 calc R U P B 2
H9B2 H 0.5301 0.0396 0.2286 0.055 Uiso 0.5 1 calc R U P B 2
C10B C 0.3899(18) 0.124(2) 0.2402(19) 0.044(4) Uiso 0.5 1 d D . P B 2
H10C H 0.4106 0.1304 0.1747 0.052 Uiso 0.5 1 calc R U P B 2
H10D H 0.3934 0.1976 0.2434 0.052 Uiso 0.5 1 calc R U P B 2
C11 C -0.1887(19) 0.1365(17) 0.8054(11) 0.086(6) Uani 1 1 d . . . . .
H11A H -0.2573 0.1790 0.7984 0.129 Uiso 1 1 calc R U . . .
H11B H -0.2114 0.0595 0.8350 0.129 Uiso 1 1 calc R U . . .
H11C H -0.1520 0.1605 0.8429 0.129 Uiso 1 1 calc R U . . .
C12A C -0.123(3) 0.2727(18) 0.665(2) 0.055(5) Uiso 0.5 1 d D . P C 1
H12A H -0.1962 0.2934 0.7017 0.066 Uiso 0.5 1 calc R U P C 1
H12B H -0.0598 0.3162 0.6668 0.066 Uiso 0.5 1 calc R U P C 1
C13A C -0.127(3) 0.302(2) 0.571(2) 0.066(6) Uiso 0.5 1 d D . P C 1
H13A H -0.2015 0.3373 0.5676 0.079 Uiso 0.5 1 calc R U P C 1
H13B H -0.0648 0.3567 0.5329 0.079 Uiso 0.5 1 calc R U P C 1
C14A C 0.021(2) 0.128(3) 0.706(3) 0.068(6) Uiso 0.5 1 d D . P C 1
H14A H 0.0611 0.1931 0.7041 0.082 Uiso 0.5 1 calc R U P C 1
H14B H 0.0261 0.0686 0.7613 0.082 Uiso 0.5 1 calc R U P C 1
C15A C 0.083(2) 0.097(3) 0.625(2) 0.056(5) Uiso 0.5 1 d D . P C 1
H15A H 0.1109 0.1639 0.5723 0.068 Uiso 0.5 1 calc R U P C 1
H15B H 0.1511 0.0555 0.6371 0.068 Uiso 0.5 1 calc R U P C 1
C12B C -0.066(3) 0.2695(19) 0.6507(18) 0.055(5) Uiso 0.5 1 d D . P C 2
H12C H -0.1183 0.3201 0.6755 0.066 Uiso 0.5 1 calc R U P C 2
H12D H 0.0127 0.2840 0.6529 0.066 Uiso 0.5 1 calc R U P C 2
C13B C -0.064(3) 0.291(3) 0.558(2) 0.066(6) Uiso 0.5 1 d D . P C 2
H13C H -0.0983 0.3626 0.5378 0.079 Uiso 0.5 1 calc R U P C 2
H13D H 0.0182 0.2989 0.5216 0.079 Uiso 0.5 1 calc R U P C 2
C14B C -0.010(3) 0.081(3) 0.741(3) 0.068(6) Uiso 0.5 1 d D . P C 2
H14C H -0.0459 0.0159 0.7926 0.082 Uiso 0.5 1 calc R U P C 2
H14D H 0.0359 0.1208 0.7634 0.082 Uiso 0.5 1 calc R U P C 2
C15B C 0.069(3) 0.047(3) 0.664(2) 0.056(5) Uiso 0.5 1 d D . P C 2
H15C H 0.1314 0.1026 0.6291 0.068 Uiso 0.5 1 calc R U P C 2
H15D H 0.1042 -0.0220 0.6904 0.068 Uiso 0.5 1 calc R U P C 2
C16 C 0.0686(12) 0.2815(11) 0.0344(9) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.1010(15) 0.3165(11) -0.0732(9) 0.056(4) Uani 1 1 d D . . . .
C18A C 0.201(3) 0.398(3) -0.112(3) 0.088(8) Uiso 0.5 1 d D . P D 1
H18A H 0.1808 0.4575 -0.0868 0.131 Uiso 0.5 1 calc R U P D 1
H18B H 0.2689 0.3621 -0.0946 0.131 Uiso 0.5 1 calc R U P D 1
H18C H 0.2180 0.4257 -0.1782 0.131 Uiso 0.5 1 calc R U P D 1
C19A C -0.004(3) 0.371(4) -0.109(3) 0.093(9) Uiso 0.5 1 d D . P D 1
H19A H -0.0696 0.3190 -0.0846 0.140 Uiso 0.5 1 calc R U P D 1
H19B H -0.0266 0.4347 -0.0894 0.140 Uiso 0.5 1 calc R U P D 1
H19C H 0.0183 0.3940 -0.1761 0.140 Uiso 0.5 1 calc R U P D 1
C20A C 0.120(3) 0.216(3) -0.107(3) 0.069(6) Uiso 0.5 1 d D . P D 1
H20A H 0.0509 0.1683 -0.0781 0.104 Uiso 0.5 1 calc R U P D 1
H20B H 0.1354 0.2400 -0.1730 0.104 Uiso 0.5 1 calc R U P D 1
H20C H 0.1862 0.1764 -0.0894 0.104 Uiso 0.5 1 calc R U P D 1
C18B C 0.143(4) 0.434(3) -0.114(3) 0.088(8) Uiso 0.5 1 d D . P D 2
H18D H 0.0907 0.4772 -0.0812 0.131 Uiso 0.5 1 calc R U P D 2
H18E H 0.2209 0.4397 -0.1090 0.131 Uiso 0.5 1 calc R U P D 2
H18F H 0.1439 0.4611 -0.1786 0.131 Uiso 0.5 1 calc R U P D 2
C19B C -0.018(3) 0.323(4) -0.098(3) 0.093(9) Uiso 0.5 1 d D . P D 2
H19D H -0.0546 0.2501 -0.0746 0.140 Uiso 0.5 1 calc R U P D 2
H19E H -0.0696 0.3709 -0.0701 0.140 Uiso 0.5 1 calc R U P D 2
H19F H -0.0041 0.3513 -0.1644 0.140 Uiso 0.5 1 calc R U P D 2
C20B C 0.167(3) 0.231(3) -0.112(3) 0.069(6) Uiso 0.5 1 d D . P D 2
H20D H 0.1278 0.1596 -0.0774 0.104 Uiso 0.5 1 calc R U P D 2
H20E H 0.1688 0.2494 -0.1762 0.104 Uiso 0.5 1 calc R U P D 2
H20F H 0.2458 0.2280 -0.1066 0.104 Uiso 0.5 1 calc R U P D 2
C21 C 0.3062(10) -0.0693(10) 0.1613(8) 0.040(3) Uani 1 1 d . . . . .
C22 C 0.3770(12) -0.1149(13) 0.0846(10) 0.054(3) Uani 1 1 d D . . . .
C23A C 0.363(3) -0.042(3) -0.0101(19) 0.071(7) Uiso 0.5 1 d D . P E 1
H23A H 0.2818 -0.0243 -0.0042 0.106 Uiso 0.5 1 calc R U P E 1
H23B H 0.4096 0.0255 -0.0311 0.106 Uiso 0.5 1 calc R U P E 1
H23C H 0.3894 -0.0804 -0.0545 0.106 Uiso 0.5 1 calc R U P E 1
C24A C 0.318(5) -0.227(3) 0.107(5) 0.118(12) Uiso 0.5 1 d D . P E 1
H24A H 0.2378 -0.2168 0.1048 0.176 Uiso 0.5 1 calc R U P E 1
H24B H 0.3595 -0.2614 0.0620 0.176 Uiso 0.5 1 calc R U P E 1
H24C H 0.3199 -0.2734 0.1681 0.176 Uiso 0.5 1 calc R U P E 1
C25A C 0.496(3) -0.152(4) 0.092(3) 0.083(8) Uiso 0.5 1 d D . P E 1
H25A H 0.5452 -0.0892 0.0797 0.124 Uiso 0.5 1 calc R U P E 1
H25B H 0.4897 -0.2017 0.1540 0.124 Uiso 0.5 1 calc R U P E 1
H25C H 0.5293 -0.1897 0.0479 0.124 Uiso 0.5 1 calc R U P E 1
C23B C 0.328(3) -0.082(3) -0.001(2) 0.071(7) Uiso 0.5 1 d D . P E 2
H23D H 0.2453 -0.1007 0.0194 0.106 Uiso 0.5 1 calc R U P E 2
H23E H 0.3396 -0.0032 -0.0319 0.106 Uiso 0.5 1 calc R U P E 2
H23F H 0.3686 -0.1201 -0.0428 0.106 Uiso 0.5 1 calc R U P E 2
C24B C 0.363(5) -0.239(3) 0.112(5) 0.118(12) Uiso 0.5 1 d D . P E 2
H24D H 0.2813 -0.2587 0.1233 0.176 Uiso 0.5 1 calc R U P E 2
H24E H 0.4099 -0.2634 0.0616 0.176 Uiso 0.5 1 calc R U P E 2
H24F H 0.3874 -0.2744 0.1667 0.176 Uiso 0.5 1 calc R U P E 2
C25B C 0.505(2) -0.092(4) 0.068(3) 0.083(8) Uiso 0.5 1 d D . P E 2
H25D H 0.5187 -0.0136 0.0503 0.124 Uiso 0.5 1 calc R U P E 2
H25E H 0.5274 -0.1290 0.1235 0.124 Uiso 0.5 1 calc R U P E 2
H25F H 0.5499 -0.1181 0.0184 0.124 Uiso 0.5 1 calc R U P E 2
C26 C 0.1915(10) -0.2902(10) 0.4936(8) 0.039(3) Uani 1 1 d . . . . .
C27 C 0.2172(12) -0.4123(11) 0.5283(10) 0.055(4) Uani 1 1 d D . . . .
C28A C 0.187(4) -0.459(4) 0.457(3) 0.087(8) Uiso 0.5 1 d D . P F 1
H28A H 0.2370 -0.4230 0.3956 0.130 Uiso 0.5 1 calc R U P F 1
H28B H 0.1999 -0.5374 0.4742 0.130 Uiso 0.5 1 calc R U P F 1
H28C H 0.1062 -0.4462 0.4578 0.130 Uiso 0.5 1 calc R U P F 1
C29A C 0.350(3) -0.434(4) 0.509(3) 0.086(8) Uiso 0.5 1 d D . P F 1
H29A H 0.3879 -0.3972 0.4438 0.129 Uiso 0.5 1 calc R U P F 1
H29B H 0.3823 -0.4051 0.5459 0.129 Uiso 0.5 1 calc R U P F 1
H29C H 0.3615 -0.5117 0.5236 0.129 Uiso 0.5 1 calc R U P F 1
C30A C 0.144(3) -0.464(3) 0.6272(18) 0.070(7) Uiso 0.5 1 d D . P F 1
H30A H 0.1605 -0.5410 0.6487 0.105 Uiso 0.5 1 calc R U P F 1
H30B H 0.1624 -0.4274 0.6660 0.105 Uiso 0.5 1 calc R U P F 1
H30C H 0.0619 -0.4560 0.6299 0.105 Uiso 0.5 1 calc R U P F 1
C28B C 0.236(4) -0.457(4) 0.445(3) 0.087(8) Uiso 0.5 1 d D . P F 2
H28D H 0.2988 -0.4145 0.3935 0.130 Uiso 0.5 1 calc R U P F 2
H28E H 0.2558 -0.5331 0.4632 0.130 Uiso 0.5 1 calc R U P F 2
H28F H 0.1647 -0.4492 0.4259 0.130 Uiso 0.5 1 calc R U P F 2
C29B C 0.331(3) -0.421(4) 0.559(3) 0.086(8) Uiso 0.5 1 d D . P F 2
H29D H 0.3934 -0.3768 0.5077 0.129 Uiso 0.5 1 calc R U P F 2
H29E H 0.3181 -0.3935 0.6105 0.129 Uiso 0.5 1 calc R U P F 2
H29F H 0.3538 -0.4964 0.5770 0.129 Uiso 0.5 1 calc R U P F 2
C30B C 0.119(3) -0.480(3) 0.607(2) 0.070(7) Uiso 0.5 1 d D . P F 2
H30D H 0.1402 -0.5559 0.6254 0.105 Uiso 0.5 1 calc R U P F 2
H30E H 0.1040 -0.4527 0.6585 0.105 Uiso 0.5 1 calc R U P F 2
H30F H 0.0488 -0.4741 0.5863 0.105 Uiso 0.5 1 calc R U P F 2
C31 C -0.1542(12) -0.1610(11) 0.7346(8) 0.045(3) Uani 1 1 d . . . . .
C32 C -0.1849(18) -0.2558(12) 0.8285(9) 0.068(5) Uani 1 1 d D . . . .
C33A C -0.140(4) -0.214(4) 0.895(3) 0.095(10) Uiso 0.5 1 d D . P G 1
H33A H -0.1569 -0.1378 0.8854 0.142 Uiso 0.5 1 calc R U P G 1
H33B H -0.1777 -0.2571 0.9588 0.142 Uiso 0.5 1 calc R U P G 1
H33C H -0.0559 -0.2231 0.8833 0.142 Uiso 0.5 1 calc R U P G 1
C34A C -0.176(3) -0.369(2) 0.821(3) 0.069(6) Uiso 0.5 1 d D . P G 1
H34A H -0.1965 -0.4226 0.8825 0.104 Uiso 0.5 1 calc R U P G 1
H34B H -0.2289 -0.3776 0.7877 0.104 Uiso 0.5 1 calc R U P G 1
H34C H -0.0967 -0.3796 0.7885 0.104 Uiso 0.5 1 calc R U P G 1
C35A C -0.331(3) -0.266(8) 0.877(6) 0.150(18) Uiso 0.5 1 d D . P G 1
H35A H -0.3577 -0.1982 0.8882 0.225 Uiso 0.5 1 calc R U P G 1
H35B H -0.3692 -0.2791 0.8351 0.225 Uiso 0.5 1 calc R U P G 1
H35C H -0.3494 -0.3261 0.9345 0.225 Uiso 0.5 1 calc R U P G 1
C33B C -0.198(4) -0.216(4) 0.913(3) 0.095(10) Uiso 0.5 1 d D . P G 2
H33D H -0.2424 -0.1497 0.9061 0.142 Uiso 0.5 1 calc R U P G 2
H33E H -0.2393 -0.2727 0.9694 0.142 Uiso 0.5 1 calc R U P G 2
H33F H -0.1218 -0.2017 0.9174 0.142 Uiso 0.5 1 calc R U P G 2
C34B C -0.120(3) -0.357(2) 0.828(3) 0.069(6) Uiso 0.5 1 d D . P G 2
H34D H -0.1438 -0.4116 0.8884 0.104 Uiso 0.5 1 calc R U P G 2
H34E H -0.1359 -0.3847 0.7828 0.104 Uiso 0.5 1 calc R U P G 2
H34F H -0.0368 -0.3406 0.8115 0.104 Uiso 0.5 1 calc R U P G 2
C35B C -0.329(3) -0.283(8) 0.851(6) 0.150(18) Uiso 0.5 1 d D . P G 2
H35D H -0.3725 -0.2174 0.8515 0.225 Uiso 0.5 1 calc R U P G 2
H35E H -0.3418 -0.3090 0.8035 0.225 Uiso 0.5 1 calc R U P G 2
H35F H -0.3564 -0.3396 0.9106 0.225 Uiso 0.5 1 calc R U P G 2
C36 C -0.3843(13) 0.1606(11) 0.6102(9) 0.047(3) Uani 1 1 d . . . . .
C37 C -0.5085(14) 0.1924(15) 0.6519(10) 0.071(5) Uani 1 1 d D . . . .
C38A C -0.504(4) 0.215(4) 0.741(3) 0.106(10) Uiso 0.5 1 d D . P H 1
H38A H -0.4510 0.1653 0.7695 0.159 Uiso 0.5 1 calc R U P H 1
H38B H -0.4762 0.2902 0.7249 0.159 Uiso 0.5 1 calc R U P H 1
H38C H -0.5811 0.2047 0.7840 0.159 Uiso 0.5 1 calc R U P H 1
C39A C -0.569(3) 0.237(3) 0.578(2) 0.083(8) Uiso 0.5 1 d D . P H 1
H39A H -0.6477 0.2572 0.6053 0.125 Uiso 0.5 1 calc R U P H 1
H39B H -0.5266 0.3018 0.5318 0.125 Uiso 0.5 1 calc R U P H 1
H39C H -0.5737 0.1823 0.5502 0.125 Uiso 0.5 1 calc R U P H 1
C40A C -0.580(3) 0.080(3) 0.705(3) 0.087(8) Uiso 0.5 1 d D . P H 1
H40A H -0.5512 0.0386 0.7573 0.131 Uiso 0.5 1 calc R U P H 1
H40B H -0.6622 0.0941 0.7279 0.131 Uiso 0.5 1 calc R U P H 1
H40C H -0.5720 0.0374 0.6641 0.131 Uiso 0.5 1 calc R U P H 1
C38B C -0.490(4) 0.310(3) 0.657(3) 0.106(10) Uiso 0.5 1 d D . P H 2
H38D H -0.4333 0.3070 0.6900 0.159 Uiso 0.5 1 calc R U P H 2
H38E H -0.4628 0.3613 0.5946 0.159 Uiso 0.5 1 calc R U P H 2
H38F H -0.5638 0.3340 0.6883 0.159 Uiso 0.5 1 calc R U P H 2
C39B C -0.593(3) 0.185(4) 0.603(3) 0.083(8) Uiso 0.5 1 d D . P H 2
H39D H -0.6689 0.2062 0.6334 0.125 Uiso 0.5 1 calc R U P H 2
H39E H -0.5678 0.2334 0.5398 0.125 Uiso 0.5 1 calc R U P H 2
H39F H -0.5985 0.1101 0.6037 0.125 Uiso 0.5 1 calc R U P H 2
C40B C -0.549(4) 0.130(3) 0.759(2) 0.087(8) Uiso 0.5 1 d D . P H 2
H40D H -0.4886 0.1381 0.7863 0.131 Uiso 0.5 1 calc R U P H 2
H40E H -0.6206 0.1594 0.7866 0.131 Uiso 0.5 1 calc R U P H 2
H40F H -0.5612 0.0524 0.7695 0.131 Uiso 0.5 1 calc R U P H 2
C41 C -0.2686(12) 0.3901(11) 0.2539(9) 0.045(3) Uani 1 1 d . . . . .
C42 C -0.3736(12) 0.4638(12) 0.2396(10) 0.053(3) Uani 1 1 d D . . . .
C43A C -0.406(4) 0.522(4) 0.313(3) 0.094(9) Uiso 0.5 1 d D . P I 1
H43A H -0.4718 0.5680 0.3047 0.141 Uiso 0.5 1 calc R U P I 1
H43B H -0.4271 0.4672 0.3740 0.141 Uiso 0.5 1 calc R U P I 1
H43C H -0.3401 0.5661 0.3066 0.141 Uiso 0.5 1 calc R U P I 1
C44A C -0.484(3) 0.392(3) 0.255(3) 0.077(7) Uiso 0.5 1 d D . P I 1
H44A H -0.4673 0.3537 0.2102 0.115 Uiso 0.5 1 calc R U P I 1
H44B H -0.5029 0.3389 0.3169 0.115 Uiso 0.5 1 calc R U P I 1
H44C H -0.5496 0.4388 0.2481 0.115 Uiso 0.5 1 calc R U P I 1
C45A C -0.339(5) 0.559(4) 0.143(3) 0.113(12) Uiso 0.5 1 d D . P I 1
H45A H -0.3178 0.5275 0.0938 0.169 Uiso 0.5 1 calc R U P I 1
H45B H -0.4054 0.6056 0.1370 0.169 Uiso 0.5 1 calc R U P I 1
H45C H -0.2739 0.6022 0.1400 0.169 Uiso 0.5 1 calc R U P I 1
C43B C -0.374(5) 0.559(3) 0.277(3) 0.094(9) Uiso 0.5 1 d D . P I 2
H43D H -0.4399 0.6041 0.2680 0.141 Uiso 0.5 1 calc R U P I 2
H43E H -0.3800 0.5294 0.3426 0.141 Uiso 0.5 1 calc R U P I 2
H43F H -0.3021 0.6022 0.2450 0.141 Uiso 0.5 1 calc R U P I 2
C44B C -0.495(3) 0.401(3) 0.296(3) 0.077(7) Uiso 0.5 1 d D . P I 2
H44D H -0.5019 0.3394 0.2762 0.115 Uiso 0.5 1 calc R U P I 2
H44E H -0.5002 0.3754 0.3614 0.115 Uiso 0.5 1 calc R U P I 2
H44F H -0.5578 0.4508 0.2855 0.115 Uiso 0.5 1 calc R U P I 2
C45B C -0.364(5) 0.522(4) 0.134(2) 0.113(12) Uiso 0.5 1 d D . P I 2
H45D H -0.3634 0.4677 0.1049 0.169 Uiso 0.5 1 calc R U P I 2
H45E H -0.4305 0.5685 0.1285 0.169 Uiso 0.5 1 calc R U P I 2
H45F H -0.2927 0.5670 0.1051 0.169 Uiso 0.5 1 calc R U P I 2
C46 C -0.2308(11) -0.2076(10) 0.5129(9) 0.043(3) Uani 1 1 d . . . . .
C47 C -0.2657(14) -0.3323(11) 0.5410(11) 0.059(4) Uani 1 1 d D . . . .
C48A C -0.406(3) -0.351(4) 0.592(3) 0.092(9) Uiso 0.5 1 d D . P J 1
H48A H -0.4229 -0.3344 0.6498 0.139 Uiso 0.5 1 calc R U P J 1
H48B H -0.4486 -0.3024 0.5526 0.139 Uiso 0.5 1 calc R U P J 1
H48C H -0.4288 -0.4262 0.6055 0.139 Uiso 0.5 1 calc R U P J 1
C49A C -0.237(4) -0.357(4) 0.453(3) 0.096(9) Uiso 0.5 1 d D . P J 1
H49A H -0.2819 -0.3109 0.4141 0.144 Uiso 0.5 1 calc R U P J 1
H49B H -0.1543 -0.3416 0.4224 0.144 Uiso 0.5 1 calc R U P J 1
H49C H -0.2553 -0.4331 0.4660 0.144 Uiso 0.5 1 calc R U P J 1
C50A C -0.197(3) -0.402(2) 0.604(2) 0.057(5) Uiso 0.5 1 d D . P J 1
H50A H -0.2170 -0.3850 0.6608 0.085 Uiso 0.5 1 calc R U P J 1
H50B H -0.2151 -0.4789 0.6172 0.085 Uiso 0.5 1 calc R U P J 1
H50C H -0.1141 -0.3874 0.5736 0.085 Uiso 0.5 1 calc R U P J 1
C48B C -0.377(3) -0.355(4) 0.633(3) 0.092(9) Uiso 0.5 1 d D . P J 2
H48D H -0.3534 -0.3418 0.6817 0.139 Uiso 0.5 1 calc R U P J 2
H48E H -0.4389 -0.3057 0.6182 0.139 Uiso 0.5 1 calc R U P J 2
H48F H -0.4054 -0.4301 0.6527 0.139 Uiso 0.5 1 calc R U P J 2
C49B C -0.300(4) -0.352(4) 0.466(3) 0.096(9) Uiso 0.5 1 d D . P J 2
H49D H -0.3635 -0.3042 0.4524 0.144 Uiso 0.5 1 calc R U P J 2
H49E H -0.2343 -0.3358 0.4113 0.144 Uiso 0.5 1 calc R U P J 2
H49F H -0.3260 -0.4275 0.4848 0.144 Uiso 0.5 1 calc R U P J 2
C50B C -0.167(2) -0.404(2) 0.566(2) 0.057(5) Uiso 0.5 1 d D . P J 2
H50D H -0.1466 -0.3889 0.6154 0.085 Uiso 0.5 1 calc R U P J 2
H50E H -0.1908 -0.4806 0.5858 0.085 Uiso 0.5 1 calc R U P J 2
H50F H -0.0991 -0.3889 0.5123 0.085 Uiso 0.5 1 calc R U P J 2
C51 C -0.1218(11) -0.0009(9) 0.1876(8) 0.036(2) Uani 1 1 d . . . . .
C52 C -0.1224(11) -0.0651(11) 0.1201(9) 0.046(3) Uani 1 1 d . . . . .
C53 C -0.1890(19) -0.1757(15) 0.1743(14) 0.085(6) Uani 1 1 d . . . . .
H53A H -0.2679 -0.1631 0.2063 0.128 Uiso 1 1 calc R U . . .
H53B H -0.1915 -0.2141 0.1319 0.128 Uiso 1 1 calc R U . . .
H53C H -0.1496 -0.2197 0.2188 0.128 Uiso 1 1 calc R U . . .
C54 C -0.0003(15) -0.0863(19) 0.0709(14) 0.095(7) Uani 1 1 d . . . . .
H54A H 0.0386 -0.1304 0.1156 0.142 Uiso 1 1 calc R U . . .
H54B H -0.0033 -0.1250 0.0289 0.142 Uiso 1 1 calc R U . . .
H54C H 0.0424 -0.0171 0.0363 0.142 Uiso 1 1 calc R U . . .
C55 C -0.182(2) 0.004(2) 0.0479(15) 0.109(8) Uani 1 1 d . . . . .
H55A H -0.2606 0.0189 0.0785 0.163 Uiso 1 1 calc R U . . .
H55B H -0.1381 0.0732 0.0135 0.163 Uiso 1 1 calc R U . . .
H55C H -0.1839 -0.0347 0.0060 0.163 Uiso 1 1 calc R U . . .
N1 N 0.0712(11) 0.4989(8) 0.1662(8) 0.053(3) Uani 1 1 d D . . . .
N2 N 0.4320(8) -0.0369(9) 0.3629(7) 0.041(2) Uani 1 1 d D . . . .
N3 N -0.1043(12) 0.1528(11) 0.7121(8) 0.058(3) Uani 1 1 d D . . . .
O5 O -0.0526(7) 0.3509(6) 0.3280(5) 0.0389(18) Uani 1 1 d D . . . .
O6 O 0.1354(7) 0.2855(6) 0.2041(6) 0.0388(18) Uani 1 1 d D . . . .
O7 O 0.2723(6) 0.0846(6) 0.2800(5) 0.0369(17) Uani 1 1 d D . . . .
O8 O 0.2099(6) -0.0415(7) 0.4711(5) 0.0357(17) Uani 1 1 d D . . . .
O9 O 0.0095(7) 0.0325(7) 0.6018(6) 0.0425(19) Uani 1 1 d D . . . .
O10 O -0.1173(7) 0.2197(6) 0.5337(5) 0.0365(17) Uani 1 1 d D . . . .
O11 O 0.0154(8) 0.3544(7) 0.0691(5) 0.043(2) Uani 1 1 d . . . . .
O12 O 0.0899(8) 0.1882(7) 0.0796(5) 0.048(2) Uani 1 1 d . . . . .
O13 O 0.2297(7) -0.0012(7) 0.1474(6) 0.043(2) Uani 1 1 d . . . . .
O14 O 0.3317(7) -0.1129(7) 0.2390(6) 0.0426(19) Uani 1 1 d . . . . .
O15 O 0.2688(7) -0.2328(7) 0.4228(6) 0.0419(19) Uani 1 1 d . . . . .
O16 O 0.0977(7) -0.2537(6) 0.5315(6) 0.0415(19) Uani 1 1 d . . . . .
O17 O -0.0929(9) -0.1839(7) 0.6644(5) 0.048(2) Uani 1 1 d . . . . .
O18 O -0.1975(8) -0.0681(7) 0.7348(5) 0.045(2) Uani 1 1 d . . . . .
O19 O -0.3233(8) 0.1118(7) 0.6665(6) 0.047(2) Uani 1 1 d . . . . .
O20 O -0.3485(7) 0.1864(7) 0.5229(5) 0.046(2) Uani 1 1 d . . . . .
O21 O -0.2863(8) 0.3121(7) 0.3295(6) 0.049(2) Uani 1 1 d . . . . .
O22 O -0.1701(7) 0.4165(7) 0.1903(6) 0.0420(19) Uani 1 1 d . . . . .
O23 O -0.0378(7) -0.0184(7) 0.2242(6) 0.0390(18) Uani 1 1 d . . . . .
O24 O -0.2050(8) 0.0585(9) 0.2040(7) 0.056(3) Uani 1 1 d D . . . .
O25 O -0.1231(7) -0.1799(7) 0.4780(6) 0.042(2) Uani 1 1 d . . . . .
O26 O -0.3118(8) -0.1422(7) 0.5233(8) 0.059(3) Uani 1 1 d D . . . .
Cr1 Cr -0.01769(16) 0.34806(14) 0.20032(12) 0.0328(4) Uani 1 1 d . . . . .
Cr2 Cr 0.26771(14) -0.07243(14) 0.35356(12) 0.0304(4) Uani 1 1 d . . . . .
Cr3 Cr -0.15628(17) 0.07361(15) 0.63121(11) 0.0350(4) Uani 1 1 d . . . . .
Dy2 Dy 0.09859(4) 0.09735(3) 0.23700(3) 0.02779(11) Uani 1 1 d . . . . .
Dy3 Dy 0.00928(4) -0.07722(3) 0.50865(3) 0.02818(11) Uani 1 1 d . . . . .
Dy1 Dy -0.16615(4) 0.18910(3) 0.41195(3) 0.02877(12) Uani 1 1 d . . . . .
O27 O -0.2710(7) 0.0570(7) 0.3844(5) 0.0402(19) Uani 1 1 d D . . . .
H127 H -0.2505 0.0594 0.3236 0.060 Uiso 1 1 d DR U . . .
H227 H -0.2735 -0.0072 0.4339 0.060 Uiso 1 1 d DR U . . .
O1 O 0.0208(7) 0.1038(7) 0.3928(5) 0.0284(17) Uani 1 1 d D . . . .
H1 H 0.0722 0.1401 0.4053 0.043 Uiso 1 1 d DR U . . .
O2 O -0.0787(6) 0.1965(6) 0.2534(5) 0.0263(15) Uani 1 1 d D . . . .
H2 H -0.1364 0.1744 0.2373 0.039 Uiso 1 1 d DR U . . .
O3 O 0.1039(6) -0.0779(6) 0.3528(5) 0.0269(15) Uani 1 1 d D . . . .
H3 H 0.0764 -0.1284 0.3453 0.040 Uiso 1 1 d DR U . . .
O4 O -0.1719(7) 0.0158(6) 0.5364(5) 0.0285(16) Uani 1 1 d D . . . .
H4 H -0.2230 -0.0210 0.5232 0.043 Uiso 1 1 d DR U . . .
O28 O 0.0029(18) -0.2513(18) 0.3229(16) 0.153(8) Uani 1 1 d D . . . .
H128 H 0.0033 -0.1877 0.2829 0.229 Uiso 1 1 d DR U . . .
H228 H -0.0266 -0.2453 0.3766 0.229 Uiso 1 1 d DR U . . .
O29A O 0.619(4) 0.387(4) 0.850(3) 0.164(11) Uiso 0.5 1 d . . P K 1
O29B O 0.475(4) 0.432(4) 0.983(3) 0.164(11) Uiso 0.5 1 d . . P L 2
O30A O 0.203(4) 0.836(4) 0.847(3) 0.166(11) Uiso 0.5 1 d . . P M 1
O30B O -0.491(4) 0.248(4) -0.029(3) 0.166(11) Uiso 0.5 1 d . . P N 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.47(2) . ?
C2A C3A 1.45(4) . ?
C2A N1 1.45(2) . ?
C3A O6 1.41(2) . ?
C4A C5A 1.40(4) . ?
C4A N1 1.49(2) . ?
C5A O5 1.38(2) . ?
C2B C3B 1.38(4) . ?
C2B N1 1.45(2) . ?
C3B O6 1.41(2) . ?
C4B C5B 1.39(4) . ?
C4B N1 1.50(2) . ?
C5B O5 1.38(2) . ?
C6 N2 1.478(16) . ?
C7A C8A 1.43(4) . ?
C7A N2 1.46(2) . ?
C8A O8 1.36(2) . ?
C9A C10A 1.36(4) . ?
C9A N2 1.52(2) . ?
C10A O7 1.38(2) . ?
C7B N2 1.45(2) . ?
C7B C8B 1.47(4) . ?
C8B O8 1.37(2) . ?
C9B C10B 1.38(4) . ?
C9B N2 1.52(2) . ?
C10B O7 1.40(2) . ?
C11 N3 1.486(19) . ?
C12A C13A 1.42(4) . ?
C12A N3 1.50(2) . ?
C13A O10 1.35(2) . ?
C14A C15A 1.44(4) . ?
C14A N3 1.48(3) . ?
C15A O9 1.44(2) . ?
C12B C13B 1.40(4) . ?
C12B N3 1.50(2) . ?
C13B O10 1.35(2) . ?
C14B N3 1.47(3) . ?
C14B C15B 1.49(4) . ?
C15B O9 1.42(2) . ?
C16 O12 1.226(15) . ?
C16 O11 1.278(14) . ?
C16 C17 1.548(18) . ?
C17 C18A 1.48(3) . ?
C17 C18B 1.48(3) . ?
C17 C20B 1.50(3) . ?
C17 C20A 1.53(3) . ?
C17 C19A 1.55(3) . ?
C17 C19B 1.56(3) . ?
C21 O13 1.231(14) . ?
C21 O14 1.284(15) . ?
C21 C22 1.532(17) . ?
C22 C25A 1.48(3) . ?
C22 C25B 1.49(3) . ?
C22 C24B 1.51(3) . ?
C22 C24A 1.53(3) . ?
C22 C23A 1.53(3) . ?
C22 C23B 1.54(3) . ?
C26 O16 1.246(13) . ?
C26 O15 1.262(14) . ?
C26 C27 1.518(17) . ?
C27 C30B 1.50(3) . ?
C27 C30A 1.50(3) . ?
C27 C29A 1.53(3) . ?
C27 C29B 1.55(3) . ?
C27 C28B 1.56(3) . ?
C27 C28A 1.57(3) . ?
C31 O17 1.256(14) . ?
C31 O18 1.265(15) . ?
C31 C32 1.540(19) . ?
C32 C34B 1.47(3) . ?
C32 C34A 1.48(3) . ?
C32 C33B 1.55(3) . ?
C32 C33A 1.56(3) . ?
C32 C35A 1.67(4) . ?
C32 C35B 1.68(4) . ?
C36 O20 1.259(15) . ?
C36 O19 1.282(17) . ?
C36 C37 1.52(2) . ?
C37 C39B 1.45(3) . ?
C37 C39A 1.48(3) . ?
C37 C38A 1.55(4) . ?
C37 C40B 1.56(3) . ?
C37 C38B 1.56(4) . ?
C37 C40A 1.57(3) . ?
C41 O21 1.252(15) . ?
C41 O22 1.284(15) . ?
C41 C42 1.534(18) . ?
C42 C43B 1.52(3) . ?
C42 C43A 1.52(3) . ?
C42 C45B 1.56(3) . ?
C42 C44A 1.56(3) . ?
C42 C44B 1.57(3) . ?
C42 C45A 1.57(3) . ?
C46 O26 1.243(15) . ?
C46 O25 1.260(15) . ?
C46 C47 1.559(17) . ?
C47 C49B 1.46(3) . ?
C47 C49A 1.46(3) . ?
C47 C50A 1.49(3) . ?
C47 C50B 1.50(3) . ?
C47 C48B 1.62(3) . ?
C47 C48A 1.62(3) . ?
C51 O24 1.226(15) . ?
C51 O23 1.260(14) . ?
C51 C52 1.550(15) . ?
C52 C54 1.49(2) . ?
C52 C55 1.51(2) . ?
C52 C53 1.52(2) . ?
N1 Cr1 2.093(10) . ?
N2 Cr2 2.082(10) . ?
N3 Cr3 2.104(11) . ?
O5 Cr1 1.957(8) . ?
O5 Dy1 2.323(8) . ?
O6 Cr1 1.943(8) . ?
O6 Dy2 2.334(8) . ?
O7 Cr2 1.958(8) . ?
O7 Dy2 2.323(8) . ?
O8 Cr2 1.953(7) . ?
O8 Dy3 2.316(7) . ?
O9 Cr3 1.964(8) . ?
O9 Dy3 2.349(7) . ?
O10 Cr3 1.973(8) . ?
O10 Dy1 2.316(7) . ?
O11 Cr1 1.976(8) . ?
O12 Dy2 2.406(8) . ?
O13 Dy2 2.385(7) . ?
O14 Cr2 1.980(8) . ?
O15 Cr2 1.984(9) . ?
O16 Dy3 2.388(7) . ?
O17 Dy3 2.388(8) . ?
O18 Cr3 1.978(8) . ?
O19 Cr3 1.973(9) . ?
O20 Dy1 2.359(8) . ?
O21 Dy1 2.370(9) . ?
O22 Cr1 1.979(9) . ?
O23 Dy2 2.353(8) . ?
O25 Dy3 2.354(8) . ?
Cr1 O2 1.937(7) . ?
Cr1 Dy1 3.3273(19) . ?
Cr1 Dy2 3.345(2) . ?
Cr2 O3 1.948(7) . ?
Cr2 Dy2 3.3208(19) . ?
Cr2 Dy3 3.3247(19) . ?
Cr3 O4 1.934(7) . ?
Cr3 Dy1 3.326(2) . ?
Cr3 Dy3 3.3407(19) . ?
Dy2 O2 2.377(7) . ?
Dy2 O3 2.394(7) . ?
Dy2 O1 2.401(7) . ?
Dy2 Dy1 3.9519(11) . ?
Dy2 Dy3 3.9974(13) . ?
Dy3 O4 2.386(7) . ?
Dy3 O3 2.405(7) . ?
Dy3 O1 2.418(8) . ?
Dy3 Dy1 3.9665(12) . ?
Dy1 O27 2.377(7) . ?
Dy1 O1 2.390(8) . ?
Dy1 O2 2.399(7) . ?
Dy1 O4 2.422(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3A C2A N1 118(2) . . ?
O6 C3A C2A 114(2) . . ?
C5A C4A N1 114(2) . . ?
O5 C5A C4A 119(2) . . ?
C3B C2B N1 118(2) . . ?
C2B C3B O6 115(2) . . ?
C5B C4B N1 117(2) . . ?
O5 C5B C4B 117(2) . . ?
C8A C7A N2 118(2) . . ?
O8 C8A C7A 115(2) . . ?
C10A C9A N2 114.2(19) . . ?
C9A C10A O7 121(2) . . ?
N2 C7B C8B 111(2) . . ?
O8 C8B C7B 119(2) . . ?
C10B C9B N2 115.6(19) . . ?
C9B C10B O7 119(2) . . ?
C13A C12A N3 116(2) . . ?
O10 C13A C12A 118(3) . . ?
C15A C14A N3 114(2) . . ?
O9 C15A C14A 112(2) . . ?
C13B C12B N3 114(2) . . ?
O10 C13B C12B 120(3) . . ?
N3 C14B C15B 112(2) . . ?
O9 C15B C14B 113(2) . . ?
O12 C16 O11 125.2(12) . . ?
O12 C16 C17 119.9(11) . . ?
O11 C16 C17 114.9(11) . . ?
C18B C17 C20B 121(3) . . ?
C18A C17 C20A 115(2) . . ?
C18A C17 C19A 109(3) . . ?
C20A C17 C19A 102(2) . . ?
C18A C17 C16 108(2) . . ?
C18B C17 C16 110(2) . . ?
C20B C17 C16 113.5(18) . . ?
C20A C17 C16 111.4(18) . . ?
C19A C17 C16 111(2) . . ?
C18B C17 C19B 102(3) . . ?
C20B C17 C19B 104(2) . . ?
C16 C17 C19B 106(2) . . ?
O13 C21 O14 125.7(11) . . ?
O13 C21 C22 120.9(12) . . ?
O14 C21 C22 113.3(11) . . ?
C25B C22 C24B 106(3) . . ?
C25A C22 C24A 99(3) . . ?
C25A C22 C23A 119(2) . . ?
C24A C22 C23A 107(3) . . ?
C25A C22 C21 115(2) . . ?
C25B C22 C21 108.6(19) . . ?
C24B C22 C21 113(3) . . ?
C24A C22 C21 105(3) . . ?
C23A C22 C21 110.1(17) . . ?
C25B C22 C23B 118(2) . . ?
C24B C22 C23B 98(3) . . ?
C21 C22 C23B 112.9(17) . . ?
O16 C26 O15 124.4(11) . . ?
O16 C26 C27 120.6(11) . . ?
O15 C26 C27 114.9(10) . . ?
C30B C27 C26 113.5(18) . . ?
C30A C27 C26 109.8(18) . . ?
C30A C27 C29A 116(2) . . ?
C26 C27 C29A 112.7(19) . . ?
C30B C27 C29B 111(2) . . ?
C26 C27 C29B 107.1(19) . . ?
C30B C27 C28B 108(2) . . ?
C26 C27 C28B 107(2) . . ?
C29B C27 C28B 111(3) . . ?
C30A C27 C28A 114(2) . . ?
C26 C27 C28A 103(2) . . ?
C29A C27 C28A 100(2) . . ?
O17 C31 O18 125.9(11) . . ?
O17 C31 C32 117.3(12) . . ?
O18 C31 C32 116.7(11) . . ?
C34B C32 C31 114.6(18) . . ?
C34A C32 C31 115.0(17) . . ?
C34B C32 C33B 117(3) . . ?
C31 C32 C33B 113(2) . . ?
C34A C32 C33A 127(3) . . ?
C31 C32 C33A 105(2) . . ?
C34A C32 C35A 95(4) . . ?
C31 C32 C35A 110(3) . . ?
C33A C32 C35A 103(3) . . ?
C34B C32 C35B 109(4) . . ?
C31 C32 C35B 104(3) . . ?
C33B C32 C35B 95(3) . . ?
O20 C36 O19 125.1(12) . . ?
O20 C36 C37 117.3(13) . . ?
O19 C36 C37 117.7(11) . . ?
C39B C37 C36 115(2) . . ?
C39A C37 C36 110.2(19) . . ?
C39A C37 C38A 137(3) . . ?
C36 C37 C38A 105(2) . . ?
C39B C37 C40B 114(3) . . ?
C36 C37 C40B 109.8(19) . . ?
C39B C37 C38B 115(3) . . ?
C36 C37 C38B 104(2) . . ?
C40B C37 C38B 98(2) . . ?
C39A C37 C40A 99(3) . . ?
C36 C37 C40A 105.1(19) . . ?
C38A C37 C40A 95(3) . . ?
O21 C41 O22 125.9(12) . . ?
O21 C41 C42 116.2(12) . . ?
O22 C41 C42 117.8(11) . . ?
C43B C42 C41 110(2) . . ?
C43A C42 C41 109(2) . . ?
C43B C42 C45B 104(3) . . ?
C41 C42 C45B 112(2) . . ?
C43A C42 C44A 107(2) . . ?
C41 C42 C44A 110.4(18) . . ?
C43B C42 C44B 104(2) . . ?
C41 C42 C44B 112.6(18) . . ?
C45B C42 C44B 113(3) . . ?
C43A C42 C45A 106(3) . . ?
C41 C42 C45A 111(2) . . ?
C44A C42 C45A 114(3) . . ?
O26 C46 O25 124.8(11) . . ?
O26 C46 C47 117.6(12) . . ?
O25 C46 C47 117.6(11) . . ?
C49A C47 C50A 111(3) . . ?
C49B C47 C50B 112(2) . . ?
C49B C47 C46 110(2) . . ?
C49A C47 C46 105(2) . . ?
C50A C47 C46 110.3(15) . . ?
C50B C47 C46 110.6(16) . . ?
C49B C47 C48B 110(3) . . ?
C50B C47 C48B 109(2) . . ?
C46 C47 C48B 104.9(19) . . ?
C49A C47 C48A 111(3) . . ?
C50A C47 C48A 110(2) . . ?
C46 C47 C48A 109.2(19) . . ?
O24 C51 O23 125.5(10) . . ?
O24 C51 C52 117.7(11) . . ?
O23 C51 C52 116.6(10) . . ?
C54 C52 C55 108.3(15) . . ?
C54 C52 C53 108.7(15) . . ?
C55 C52 C53 110.3(15) . . ?
C54 C52 C51 111.3(10) . . ?
C55 C52 C51 108.4(12) . . ?
C53 C52 C51 109.8(12) . . ?
C2B N1 C1 119.3(17) . . ?
C2A N1 C1 101.6(16) . . ?
C2A N1 C4A 114.1(19) . . ?
C1 N1 C4A 116.0(16) . . ?
C2B N1 C4B 115.0(19) . . ?
C1 N1 C4B 99.8(16) . . ?
C2B N1 Cr1 106.0(14) . . ?
C2A N1 Cr1 102.7(13) . . ?
C1 N1 Cr1 113.8(10) . . ?
C4A N1 Cr1 107.9(13) . . ?
C4B N1 Cr1 101.7(12) . . ?
C7B N2 C6 116.4(16) . . ?
C7A N2 C6 101.1(15) . . ?
C7A N2 C9A 109.5(17) . . ?
C6 N2 C9A 120.6(14) . . ?
C7B N2 C9B 108.3(17) . . ?
C6 N2 C9B 103.4(14) . . ?
C7B N2 Cr2 110.8(13) . . ?
C7A N2 Cr2 103.2(13) . . ?
C6 N2 Cr2 113.9(8) . . ?
C9A N2 Cr2 107.0(12) . . ?
C9B N2 Cr2 102.7(12) . . ?
C14B N3 C11 98.9(18) . . ?
C14A N3 C11 119.0(19) . . ?
C14A N3 C12A 113(2) . . ?
C11 N3 C12A 99.6(16) . . ?
C14B N3 C12B 115(2) . . ?
C11 N3 C12B 117.8(16) . . ?
C14B N3 Cr3 101.9(15) . . ?
C14A N3 Cr3 106.9(15) . . ?
C11 N3 Cr3 114.4(10) . . ?
C12A N3 Cr3 103.0(13) . . ?
C12B N3 Cr3 107.3(13) . . ?
C5B O5 Cr1 110.5(13) . . ?
C5A O5 Cr1 113.2(12) . . ?
C5B O5 Dy1 138.1(13) . . ?
C5A O5 Dy1 144.7(13) . . ?
Cr1 O5 Dy1 101.7(3) . . ?
C3B O6 Cr1 113.1(13) . . ?
C3A O6 Cr1 113.0(13) . . ?
C3B O6 Dy2 143.7(13) . . ?
C3A O6 Dy2 137.8(13) . . ?
Cr1 O6 Dy2 102.6(3) . . ?
C10A O7 Cr2 112.0(12) . . ?
C10B O7 Cr2 109.5(12) . . ?
C10A O7 Dy2 146.5(12) . . ?
C10B O7 Dy2 138.8(12) . . ?
Cr2 O7 Dy2 101.4(3) . . ?
C8A O8 Cr2 112.3(13) . . ?
C8B O8 Cr2 112.6(12) . . ?
C8A O8 Dy3 136.4(14) . . ?
C8B O8 Dy3 144.5(13) . . ?
Cr2 O8 Dy3 101.9(3) . . ?
C15B O9 Cr3 112.6(13) . . ?
C15A O9 Cr3 112.4(13) . . ?
C15B O9 Dy3 141.6(14) . . ?
C15A O9 Dy3 144.1(13) . . ?
Cr3 O9 Dy3 101.2(3) . . ?
C13B O10 Cr3 113.4(16) . . ?
C13A O10 Cr3 111.3(16) . . ?
C13B O10 Dy1 144.6(15) . . ?
C13A O10 Dy1 137.4(17) . . ?
Cr3 O10 Dy1 101.4(3) . . ?
C16 O11 Cr1 126.0(8) . . ?
C16 O12 Dy2 135.8(8) . . ?
C21 O13 Dy2 135.2(8) . . ?
C21 O14 Cr2 126.6(8) . . ?
C26 O15 Cr2 128.0(7) . . ?
C26 O16 Dy3 135.9(8) . . ?
C31 O17 Dy3 134.6(8) . . ?
C31 O18 Cr3 126.2(7) . . ?
C36 O19 Cr3 126.1(8) . . ?
C36 O20 Dy1 136.0(9) . . ?
C41 O21 Dy1 135.6(9) . . ?
C41 O22 Cr1 125.3(8) . . ?
C51 O23 Dy2 133.9(8) . . ?
C46 O25 Dy3 134.8(7) . . ?
O2 Cr1 O6 86.0(3) . . ?
O2 Cr1 O5 87.3(3) . . ?
O6 Cr1 O5 92.0(4) . . ?
O2 Cr1 O11 95.5(3) . . ?
O6 Cr1 O11 90.0(4) . . ?
O5 Cr1 O11 176.7(3) . . ?
O2 Cr1 O22 96.0(3) . . ?
O6 Cr1 O22 177.2(4) . . ?
O5 Cr1 O22 90.1(4) . . ?
O11 Cr1 O22 87.8(4) . . ?
O2 Cr1 N1 166.3(4) . . ?
O6 Cr1 N1 84.0(4) . . ?
O5 Cr1 N1 83.8(4) . . ?
O11 Cr1 N1 93.8(4) . . ?
O22 Cr1 N1 94.3(4) . . ?
O2 Cr1 Dy1 45.3(2) . . ?
O6 Cr1 Dy1 96.5(2) . . ?
O5 Cr1 Dy1 43.1(2) . . ?
O11 Cr1 Dy1 139.2(3) . . ?
O22 Cr1 Dy1 86.2(2) . . ?
N1 Cr1 Dy1 126.9(3) . . ?
O2 Cr1 Dy2 44.2(2) . . ?
O6 Cr1 Dy2 42.9(2) . . ?
O5 Cr1 Dy2 97.3(2) . . ?
O11 Cr1 Dy2 85.9(2) . . ?
O22 Cr1 Dy2 138.6(3) . . ?
N1 Cr1 Dy2 126.9(4) . . ?
Dy1 Cr1 Dy2 72.63(4) . . ?
O3 Cr2 O8 87.5(3) . . ?
O3 Cr2 O7 87.3(3) . . ?
O8 Cr2 O7 92.4(3) . . ?
O3 Cr2 O14 94.6(3) . . ?
O8 Cr2 O14 176.0(4) . . ?
O7 Cr2 O14 91.1(4) . . ?
O3 Cr2 O15 93.9(3) . . ?
O8 Cr2 O15 90.2(3) . . ?
O7 Cr2 O15 177.2(3) . . ?
O14 Cr2 O15 86.3(3) . . ?
O3 Cr2 N2 167.8(4) . . ?
O8 Cr2 N2 83.7(3) . . ?
O7 Cr2 N2 84.6(4) . . ?
O14 Cr2 N2 94.7(4) . . ?
O15 Cr2 N2 94.6(4) . . ?
O3 Cr2 Dy2 45.3(2) . . ?
O8 Cr2 Dy2 98.4(2) . . ?
O7 Cr2 Dy2 43.3(2) . . ?
O14 Cr2 Dy2 85.4(3) . . ?
O15 Cr2 Dy2 137.3(3) . . ?
N2 Cr2 Dy2 127.8(3) . . ?
O3 Cr2 Dy3 45.6(2) . . ?
O8 Cr2 Dy3 43.0(2) . . ?
O7 Cr2 Dy3 97.5(2) . . ?
O14 Cr2 Dy3 138.3(3) . . ?
O15 Cr2 Dy3 85.2(2) . . ?
N2 Cr2 Dy3 126.6(3) . . ?
Dy2 Cr2 Dy3 73.96(4) . . ?
O4 Cr3 O9 87.0(3) . . ?
O4 Cr3 O19 94.7(3) . . ?
O9 Cr3 O19 177.5(4) . . ?
O4 Cr3 O10 88.0(3) . . ?
O9 Cr3 O10 91.2(4) . . ?
O19 Cr3 O10 90.7(4) . . ?
O4 Cr3 O18 95.4(3) . . ?
O9 Cr3 O18 90.1(4) . . ?
O19 Cr3 O18 87.9(4) . . ?
O10 Cr3 O18 176.4(3) . . ?
O4 Cr3 N3 167.2(4) . . ?
O9 Cr3 N3 83.9(4) . . ?
O19 Cr3 N3 94.8(5) . . ?
O10 Cr3 N3 83.3(4) . . ?
O18 Cr3 N3 93.5(4) . . ?
O4 Cr3 Dy1 46.0(2) . . ?
O9 Cr3 Dy1 96.6(2) . . ?
O19 Cr3 Dy1 85.9(3) . . ?
O10 Cr3 Dy1 43.0(2) . . ?
O18 Cr3 Dy1 140.0(3) . . ?
N3 Cr3 Dy1 126.3(4) . . ?
O4 Cr3 Dy3 44.6(2) . . ?
O9 Cr3 Dy3 43.6(2) . . ?
O19 Cr3 Dy3 137.6(3) . . ?
O10 Cr3 Dy3 97.5(2) . . ?
O18 Cr3 Dy3 85.7(2) . . ?
N3 Cr3 Dy3 127.4(4) . . ?
Dy1 Cr3 Dy3 73.02(4) . . ?
O7 Dy2 O6 81.4(3) . . ?
O7 Dy2 O23 139.4(3) . . ?
O6 Dy2 O23 139.2(3) . . ?
O7 Dy2 O2 138.6(3) . . ?
O6 Dy2 O2 68.3(3) . . ?
O23 Dy2 O2 76.4(3) . . ?
O7 Dy2 O13 74.1(3) . . ?
O6 Dy2 O13 119.4(3) . . ?
O23 Dy2 O13 80.0(3) . . ?
O2 Dy2 O13 145.5(3) . . ?
O7 Dy2 O3 69.7(2) . . ?
O6 Dy2 O3 140.7(3) . . ?
O23 Dy2 O3 74.7(3) . . ?
O2 Dy2 O3 118.4(3) . . ?
O13 Dy2 O3 78.2(3) . . ?
O7 Dy2 O1 80.4(3) . . ?
O6 Dy2 O1 82.2(3) . . ?
O23 Dy2 O1 103.7(3) . . ?
O2 Dy2 O1 68.5(2) . . ?
O13 Dy2 O1 142.6(3) . . ?
O3 Dy2 O1 67.5(2) . . ?
O7 Dy2 O12 122.7(3) . . ?
O6 Dy2 O12 73.5(3) . . ?
O23 Dy2 O12 78.5(3) . . ?
O2 Dy2 O12 75.7(3) . . ?
O13 Dy2 O12 75.2(3) . . ?
O3 Dy2 O12 144.9(3) . . ?
O1 Dy2 O12 142.2(3) . . ?
O7 Dy2 Cr2 35.30(18) . . ?
O6 Dy2 Cr2 115.2(2) . . ?
O23 Dy2 Cr2 105.4(2) . . ?
O2 Dy2 Cr2 144.06(17) . . ?
O13 Dy2 Cr2 66.9(2) . . ?
O3 Dy2 Cr2 35.38(18) . . ?
O1 Dy2 Cr2 76.5(2) . . ?
O12 Dy2 Cr2 140.2(2) . . ?
O7 Dy2 Cr1 114.04(19) . . ?
O6 Dy2 Cr1 34.5(2) . . ?
O23 Dy2 Cr1 106.2(2) . . ?
O2 Dy2 Cr1 34.61(18) . . ?
O13 Dy2 Cr1 137.6(2) . . ?
O3 Dy2 Cr1 144.22(17) . . ?
O1 Dy2 Cr1 77.9(2) . . ?
O12 Dy2 Cr1 65.59(19) . . ?
Cr2 Dy2 Cr1 143.07(4) . . ?
O7 Dy2 Dy1 112.04(19) . . ?
O6 Dy2 Dy1 75.08(19) . . ?
O23 Dy2 Dy1 87.43(19) . . ?
O2 Dy2 Dy1 34.34(16) . . ?
O13 Dy2 Dy1 165.4(2) . . ?
O3 Dy2 Dy1 91.34(17) . . ?
O1 Dy2 Dy1 34.34(19) . . ?
O12 Dy2 Dy1 109.8(2) . . ?
Cr2 Dy2 Dy1 109.92(4) . . ?
Cr1 Dy2 Dy1 53.47(3) . . ?
O7 Dy2 Dy3 75.02(19) . . ?
O6 Dy2 Dy3 114.2(2) . . ?
O23 Dy2 Dy3 86.2(2) . . ?
O2 Dy2 Dy3 91.90(17) . . ?
O13 Dy2 Dy3 111.4(2) . . ?
O3 Dy2 Dy3 33.67(17) . . ?
O1 Dy2 Dy3 34.10(19) . . ?
O12 Dy2 Dy3 162.2(2) . . ?
Cr2 Dy2 Dy3 53.06(3) . . ?
Cr1 Dy2 Dy3 110.85(3) . . ?
Dy1 Dy2 Dy3 59.86(2) . . ?
O8 Dy3 O9 80.2(3) . . ?
O8 Dy3 O25 139.8(3) . . ?
O9 Dy3 O25 139.9(3) . . ?
O8 Dy3 O4 139.5(3) . . ?
O9 Dy3 O4 69.0(3) . . ?
O25 Dy3 O4 75.9(3) . . ?
O8 Dy3 O17 119.3(3) . . ?
O9 Dy3 O17 73.7(3) . . ?
O25 Dy3 O17 80.2(3) . . ?
O4 Dy3 O17 77.2(3) . . ?
O8 Dy3 O16 74.4(3) . . ?
O9 Dy3 O16 122.8(3) . . ?
O25 Dy3 O16 77.7(3) . . ?
O4 Dy3 O16 144.9(3) . . ?
O17 Dy3 O16 75.8(3) . . ?
O8 Dy3 O3 69.7(2) . . ?
O9 Dy3 O3 138.4(3) . . ?
O25 Dy3 O3 76.0(3) . . ?
O4 Dy3 O3 118.5(3) . . ?
O17 Dy3 O3 146.5(3) . . ?
O16 Dy3 O3 76.3(3) . . ?
O8 Dy3 O1 81.3(3) . . ?
O9 Dy3 O1 80.9(3) . . ?
O25 Dy3 O1 104.2(3) . . ?
O4 Dy3 O1 68.6(2) . . ?
O17 Dy3 O1 142.9(3) . . ?
O16 Dy3 O1 141.3(3) . . ?
O3 Dy3 O1 67.1(2) . . ?
O8 Dy3 Cr2 35.08(18) . . ?
O9 Dy3 Cr2 113.2(2) . . ?
O25 Dy3 Cr2 106.5(2) . . ?
O4 Dy3 Cr2 144.05(18) . . ?
O17 Dy3 Cr2 138.8(2) . . ?
O16 Dy3 Cr2 66.55(19) . . ?
O3 Dy3 Cr2 35.36(18) . . ?
O1 Dy3 Cr2 76.21(18) . . ?
O8 Dy3 Cr3 113.91(19) . . ?
O9 Dy3 Cr3 35.2(2) . . ?
O25 Dy3 Cr3 106.10(19) . . ?
O4 Dy3 Cr3 34.67(18) . . ?
O17 Dy3 Cr3 66.4(2) . . ?
O16 Dy3 Cr3 140.3(2) . . ?
O3 Dy3 Cr3 143.33(18) . . ?
O1 Dy3 Cr3 77.23(18) . . ?
Cr2 Dy3 Cr3 141.92(5) . . ?
O8 Dy3 Dy1 113.0(2) . . ?
O9 Dy3 Dy1 74.9(2) . . ?
O25 Dy3 Dy1 87.4(2) . . ?
O4 Dy3 Dy1 34.72(18) . . ?
O17 Dy3 Dy1 111.4(2) . . ?
O16 Dy3 Dy1 162.2(2) . . ?
O3 Dy3 Dy1 90.83(18) . . ?
O1 Dy3 Dy1 34.19(19) . . ?
Cr2 Dy3 Dy1 109.50(4) . . ?
Cr3 Dy3 Dy1 53.32(4) . . ?
O8 Dy3 Dy2 75.62(19) . . ?
O9 Dy3 Dy2 112.3(2) . . ?
O25 Dy3 Dy2 87.3(2) . . ?
O4 Dy3 Dy2 92.03(18) . . ?
O17 Dy3 Dy2 165.1(2) . . ?
O16 Dy3 Dy2 109.57(19) . . ?
O3 Dy3 Dy2 33.50(17) . . ?
O1 Dy3 Dy2 33.83(17) . . ?
Cr2 Dy3 Dy2 52.98(3) . . ?
Cr3 Dy3 Dy2 110.06(4) . . ?
Dy1 Dy3 Dy2 59.499(15) . . ?
O10 Dy1 O5 81.4(3) . . ?
O10 Dy1 O20 75.4(3) . . ?
O5 Dy1 O20 122.0(3) . . ?
O10 Dy1 O21 121.4(3) . . ?
O5 Dy1 O21 74.3(3) . . ?
O20 Dy1 O21 74.1(3) . . ?
O10 Dy1 O27 139.6(3) . . ?
O5 Dy1 O27 138.9(3) . . ?
O20 Dy1 O27 80.9(3) . . ?
O21 Dy1 O27 81.5(3) . . ?
O10 Dy1 O1 82.6(3) . . ?
O5 Dy1 O1 83.4(3) . . ?
O20 Dy1 O1 142.4(3) . . ?
O21 Dy1 O1 143.2(3) . . ?
O27 Dy1 O1 97.7(3) . . ?
O10 Dy1 O2 140.4(3) . . ?
O5 Dy1 O2 69.4(2) . . ?
O20 Dy1 O2 143.0(3) . . ?
O21 Dy1 O2 76.5(3) . . ?
O27 Dy1 O2 73.0(2) . . ?
O1 Dy1 O2 68.3(2) . . ?
O10 Dy1 O4 69.9(2) . . ?
O5 Dy1 O4 141.6(3) . . ?
O20 Dy1 O4 75.4(3) . . ?
O21 Dy1 O4 142.7(3) . . ?
O27 Dy1 O4 72.8(3) . . ?
O1 Dy1 O4 68.5(2) . . ?
O2 Dy1 O4 119.3(3) . . ?
O10 Dy1 Cr3 35.57(19) . . ?
O5 Dy1 Cr3 115.5(2) . . ?
O20 Dy1 Cr3 66.5(2) . . ?
O21 Dy1 Cr3 138.3(2) . . ?
O27 Dy1 Cr3 104.72(19) . . ?
O1 Dy1 Cr3 77.88(19) . . ?
O2 Dy1 Cr3 145.20(18) . . ?
O4 Dy1 Cr3 35.07(17) . . ?
O10 Dy1 Cr1 114.93(19) . . ?
O5 Dy1 Cr1 35.15(18) . . ?
O20 Dy1 Cr1 138.6(2) . . ?
O21 Dy1 Cr1 66.4(2) . . ?
O27 Dy1 Cr1 104.50(19) . . ?
O1 Dy1 Cr1 78.4(2) . . ?
O2 Dy1 Cr1 35.02(18) . . ?
O4 Dy1 Cr1 145.85(17) . . ?
Cr3 Dy1 Cr1 144.36(5) . . ?
O10 Dy1 Dy2 114.5(2) . . ?
O5 Dy1 Dy2 76.39(18) . . ?
O20 Dy1 Dy2 161.2(2) . . ?
O21 Dy1 Dy2 110.3(2) . . ?
O27 Dy1 Dy2 81.70(19) . . ?
O1 Dy1 Dy2 34.53(18) . . ?
O2 Dy1 Dy2 33.98(18) . . ?
O4 Dy1 Dy2 92.59(17) . . ?
Cr3 Dy1 Dy2 111.46(4) . . ?
Cr1 Dy1 Dy2 53.90(4) . . ?
O10 Dy1 Dy3 76.42(19) . . ?
O5 Dy1 Dy3 115.6(2) . . ?
O20 Dy1 Dy3 109.4(2) . . ?
O21 Dy1 Dy3 161.7(2) . . ?
O27 Dy1 Dy3 81.4(2) . . ?
O1 Dy1 Dy3 34.7(2) . . ?
O2 Dy1 Dy3 92.32(18) . . ?
O4 Dy1 Dy3 34.12(17) . . ?
Cr3 Dy1 Dy3 53.66(3) . . ?
Cr1 Dy1 Dy3 112.00(4) . . ?
Dy2 Dy1 Dy3 60.64(2) . . ?
Dy1 O1 Dy2 111.1(3) . . ?
Dy1 O1 Dy3 111.2(3) . . ?
Dy2 O1 Dy3 112.1(3) . . ?
Cr1 O2 Dy2 101.2(3) . . ?
Cr1 O2 Dy1 99.7(3) . . ?
Dy2 O2 Dy1 111.7(3) . . ?
Cr2 O3 Dy2 99.3(3) . . ?
Cr2 O3 Dy3 99.1(3) . . ?
Dy2 O3 Dy3 112.8(3) . . ?
Cr3 O4 Dy3 100.8(3) . . ?
Cr3 O4 Dy1 98.9(3) . . ?
Dy3 O4 Dy1 111.2(3) . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.134

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
