# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_SKG899
_database_code_depnum_ccdc_archive 'CCDC 1429571'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2016-04-13 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         
'C20 H60 Dy N4 O7 P2, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 Dy I3 N8 O10 P4'
_chemical_formula_weight         1532.45

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   13.7628(10)
_cell_length_b                   14.6969(13)
_cell_length_c                   20.612(3)
_cell_angle_alpha                92.199(10)
_cell_angle_beta                 108.292(8)
_cell_angle_gamma                115.120(8)
_cell_volume                     3511.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7693
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      31.3

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1546
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.520
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            27150
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12555
_reflns_number_gt                12026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+8.7024P] 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_number_reflns         12555
_refine_ls_number_parameters     684
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_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 1.0088(3) 0.6934(3) 0.4775(2) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.9910(4) 0.6361(3) 0.5361(2) 0.0303(9) Uani 1 1 d . . . . .
H2A H 0.9823 0.6768 0.5706 0.046 Uiso 1 1 calc R U . . .
H2B H 1.0579 0.6245 0.5586 0.046 Uiso 1 1 calc R U . . .
H2C H 0.9215 0.5699 0.5170 0.046 Uiso 1 1 calc R U . . .
C3 C 1.1125(4) 0.8006(3) 0.5071(2) 0.0322(10) Uani 1 1 d . . . . .
H3A H 1.1828 0.7939 0.5290 0.048 Uiso 1 1 calc R U . . .
H3B H 1.1009 0.8380 0.5420 0.048 Uiso 1 1 calc R U . . .
H3C H 1.1200 0.8382 0.4693 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0320(4) 0.6329(4) 0.4261(2) 0.0344(10) Uani 1 1 d . . . . .
H4A H 0.9668 0.5641 0.4075 0.052 Uiso 1 1 calc R U . . .
H4B H 1.1024 0.6276 0.4507 0.052 Uiso 1 1 calc R U . . .
H4C H 1.0414 0.6689 0.3878 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7685(4) 0.8021(3) 0.4624(2) 0.0283(9) Uani 1 1 d . . . . .
H5 H 0.7150 0.7655 0.4136 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8250(4) 0.9167(3) 0.4629(3) 0.0431(12) Uani 1 1 d . . . . .
H6A H 0.8685 0.9304 0.4318 0.065 Uiso 1 1 calc R U . . .
H6B H 0.8774 0.9543 0.5104 0.065 Uiso 1 1 calc R U . . .
H6C H 0.7653 0.9392 0.4469 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6985(4) 0.7769(4) 0.5089(3) 0.0438(12) Uani 1 1 d . . . . .
H7A H 0.7492 0.8122 0.5571 0.066 Uiso 1 1 calc R U . . .
H7B H 0.6620 0.7027 0.5067 0.066 Uiso 1 1 calc R U . . .
H7C H 0.6389 0.7994 0.4932 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6851(3) 0.5313(3) 0.4262(2) 0.0271(9) Uani 1 1 d . . . . .
H8 H 0.7136 0.5668 0.4757 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6777(4) 0.4249(3) 0.4268(2) 0.0357(10) Uani 1 1 d . . . . .
H9A H 0.7550 0.4314 0.4502 0.054 Uiso 1 1 calc R U . . .
H9B H 0.6457 0.3870 0.3787 0.054 Uiso 1 1 calc R U . . .
H9C H 0.6278 0.3878 0.4517 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5665(4) 0.5231(3) 0.3888(3) 0.0392(11) Uani 1 1 d . . . . .
H10A H 0.5365 0.4878 0.3402 0.059 Uiso 1 1 calc R U . . .
H10B H 0.5723 0.5920 0.3900 0.059 Uiso 1 1 calc R U . . .
H10C H 0.5143 0.4842 0.4120 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8337(3) 0.7420(3) 0.02381(19) 0.0213(8) Uani 1 1 d . . . . .
C12 C 0.9614(3) 0.7881(4) 0.0699(2) 0.0329(10) Uani 1 1 d . . . . .
H12A H 0.9934 0.8627 0.0828 0.049 Uiso 1 1 calc R U . . .
H12B H 1.0031 0.7719 0.0443 0.049 Uiso 1 1 calc R U . . .
H12C H 0.9695 0.7592 0.1122 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7801(4) 0.6248(3) 0.0065(2) 0.0356(10) Uani 1 1 d . . . . .
H13A H 0.8241 0.6048 -0.0150 0.053 Uiso 1 1 calc R U . . .
H13B H 0.7001 0.5966 -0.0259 0.053 Uiso 1 1 calc R U . . .
H13C H 0.7819 0.5980 0.0495 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8210(3) 0.7841(3) -0.04364(19) 0.0254(9) Uani 1 1 d . . . . .
H14A H 0.7393 0.7530 -0.0737 0.038 Uiso 1 1 calc R U . . .
H14B H 0.8640 0.7677 -0.0680 0.038 Uiso 1 1 calc R U . . .
H14C H 0.8515 0.8587 -0.0323 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7885(3) 0.9729(3) 0.0579(2) 0.0246(8) Uani 1 1 d . . . . .
H15 H 0.7278 0.9327 0.0114 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7405(4) 1.0250(4) 0.0953(2) 0.0381(11) Uani 1 1 d . . . . .
H16A H 0.7986 1.0638 0.1413 0.057 Uiso 1 1 calc R U . . .
H16B H 0.6713 0.9729 0.1007 0.057 Uiso 1 1 calc R U . . .
H16C H 0.7207 1.0719 0.0679 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8935(4) 1.0530(3) 0.0465(3) 0.0376(11) Uani 1 1 d . . . . .
H17A H 0.9230 1.0186 0.0219 0.056 Uiso 1 1 calc R U . . .
H17B H 0.9535 1.0934 0.0917 0.056 Uiso 1 1 calc R U . . .
H17C H 0.8716 1.0985 0.0185 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5392(3) 0.7344(3) 0.0472(2) 0.0286(9) Uani 1 1 d . . . . .
H18 H 0.5771 0.7784 0.0949 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4695(4) 0.7783(4) -0.0009(2) 0.0390(11) Uani 1 1 d . . . . .
H19A H 0.4310 0.7356 -0.0479 0.059 Uiso 1 1 calc R U . . .
H19B H 0.5209 0.8483 -0.0027 0.059 Uiso 1 1 calc R U . . .
H19C H 0.4115 0.7794 0.0166 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4645(4) 0.6258(4) 0.0521(3) 0.0468(13) Uani 1 1 d . . . . .
H20A H 0.5135 0.5984 0.0806 0.070 Uiso 1 1 calc R U . . .
H20B H 0.4215 0.5827 0.0052 0.070 Uiso 1 1 calc R U . . .
H20C H 0.4104 0.6260 0.0736 0.070 Uiso 1 1 calc R U . . .
C21 C 0.0215(3) 0.5698(3) 0.8744(2) 0.0280(9) Uani 1 1 d . . . . .
C22 C -0.0051(4) 0.6563(4) 0.8928(2) 0.0429(12) Uani 1 1 d . . . . .
H22A H 0.0113 0.6693 0.9430 0.064 Uiso 1 1 calc R U . . .
H22B H -0.0866 0.6363 0.8671 0.064 Uiso 1 1 calc R U . . .
H22C H 0.0429 0.7187 0.8800 0.064 Uiso 1 1 calc R U . . .
C23 C -0.0607(4) 0.4678(4) 0.8870(2) 0.0431(12) Uani 1 1 d . . . . .
H23A H -0.0509 0.4747 0.9364 0.065 Uiso 1 1 calc R U . . .
H23B H -0.0430 0.4133 0.8740 0.065 Uiso 1 1 calc R U . . .
H23C H -0.1405 0.4503 0.8586 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1465(4) 0.5970(4) 0.9198(2) 0.0410(11) Uani 1 1 d . . . . .
H24A H 0.1991 0.6628 0.9128 0.061 Uiso 1 1 calc R U . . .
H24B H 0.1650 0.5433 0.9064 0.061 Uiso 1 1 calc R U . . .
H24C H 0.1550 0.6024 0.9690 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2163(3) 0.6839(3) 0.7734(2) 0.0218(8) Uani 1 1 d . . . . .
H25 H 0.2397 0.6368 0.8004 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2997(4) 0.7932(3) 0.8129(2) 0.0339(10) Uani 1 1 d . . . . .
H26A H 0.2801 0.8411 0.7866 0.051 Uiso 1 1 calc R U . . .
H26B H 0.3785 0.8070 0.8186 0.051 Uiso 1 1 calc R U . . .
H26C H 0.2945 0.8020 0.8588 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2231(4) 0.6678(4) 0.7024(2) 0.0366(10) Uani 1 1 d . . . . .
H27A H 0.1689 0.5970 0.6778 0.055 Uiso 1 1 calc R U . . .
H27B H 0.3016 0.6812 0.7079 0.055 Uiso 1 1 calc R U . . .
H27C H 0.2031 0.7150 0.6754 0.055 Uiso 1 1 calc R U . . .
C28 C -0.1714(3) 0.5076(3) 0.6626(2) 0.0249(8) Uani 1 1 d . . . . .
H28 H -0.1079 0.5270 0.6440 0.030 Uiso 1 1 calc R U . . .
C29 C -0.2393(4) 0.5653(4) 0.6340(2) 0.0376(11) Uani 1 1 d . . . . .
H29A H -0.2986 0.5507 0.6543 0.056 Uiso 1 1 calc R U . . .
H29B H -0.2760 0.5433 0.5832 0.056 Uiso 1 1 calc R U . . .
H29C H -0.1871 0.6391 0.6460 0.056 Uiso 1 1 calc R U . . .
C30 C -0.2464(4) 0.3923(3) 0.6409(2) 0.0385(11) Uani 1 1 d . . . . .
H30A H -0.1996 0.3577 0.6597 0.058 Uiso 1 1 calc R U . . .
H30B H -0.2793 0.3727 0.5899 0.058 Uiso 1 1 calc R U . . .
H30C H -0.3088 0.3721 0.6591 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6036(4) 1.0198(3) 0.6351(2) 0.0319(10) Uani 1 1 d . . . . .
C32 C 0.6364(4) 1.1288(4) 0.6221(2) 0.0421(11) Uani 1 1 d . . . . .
H32A H 0.7183 1.1636 0.6287 0.063 Uiso 1 1 calc R U . . .
H32B H 0.6217 1.1666 0.6549 0.063 Uiso 1 1 calc R U . . .
H32C H 0.5901 1.1260 0.5742 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4742(4) 0.9612(4) 0.6222(2) 0.0461(12) Uani 1 1 d . . . . .
H33A H 0.4546 0.9996 0.6514 0.069 Uiso 1 1 calc R U . . .
H33B H 0.4562 0.8934 0.6339 0.069 Uiso 1 1 calc R U . . .
H33C H 0.4294 0.9533 0.5730 0.069 Uiso 1 1 calc R U . . .
C34 C 0.6338(5) 0.9632(4) 0.5863(2) 0.0425(12) Uani 1 1 d . . . . .
H34A H 0.5917 0.9614 0.5377 0.064 Uiso 1 1 calc R U . . .
H34B H 0.6122 0.8930 0.5940 0.064 Uiso 1 1 calc R U . . .
H34C H 0.7169 0.9993 0.5961 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7370(4) 0.8599(3) 0.7276(2) 0.0271(9) Uani 1 1 d . . . . .
H35 H 0.7800 0.8963 0.6977 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8236(5) 0.8671(4) 0.7962(3) 0.0495(13) Uani 1 1 d . . . . .
H36A H 0.8773 0.9393 0.8175 0.074 Uiso 1 1 calc R U . . .
H36B H 0.8664 0.8314 0.7886 0.074 Uiso 1 1 calc R U . . .
H36C H 0.7835 0.8351 0.8273 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6560(5) 0.7497(3) 0.6893(3) 0.0516(14) Uani 1 1 d . . . . .
H37A H 0.6121 0.7128 0.7175 0.077 Uiso 1 1 calc R U . . .
H37B H 0.7008 0.7163 0.6814 0.077 Uiso 1 1 calc R U . . .
H37C H 0.6027 0.7487 0.6444 0.077 Uiso 1 1 calc R U . . .
C38 C 0.6907(3) 1.0823(3) 0.8519(2) 0.0296(9) Uani 1 1 d . . . . .
H38 H 0.7491 1.0562 0.8648 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7515(4) 1.1956(4) 0.8826(3) 0.0468(13) Uani 1 1 d . . . . .
H39A H 0.8101 1.2314 0.8626 0.070 Uiso 1 1 calc R U . . .
H39B H 0.7886 1.2066 0.9333 0.070 Uiso 1 1 calc R U . . .
H39C H 0.6954 1.2225 0.8718 0.070 Uiso 1 1 calc R U . . .
C40 C 0.5980(5) 1.0230(5) 0.8804(3) 0.0676(19) Uani 1 1 d . . . . .
H40A H 0.5361 1.0429 0.8647 0.101 Uiso 1 1 calc R U . . .
H40B H 0.6313 1.0385 0.9314 0.101 Uiso 1 1 calc R U . . .
H40C H 0.5666 0.9493 0.8634 0.101 Uiso 1 1 calc R U . . .
Dy1 Dy 0.84838(2) 0.74695(2) 0.25375(2) 0.01442(5) Uani 1 1 d . . . . .
I1 I 0.49944(3) 0.23352(3) 0.73526(2) 0.05284(10) Uani 1 1 d . . . . .
I2 I 0.48695(2) 0.61044(2) 0.82754(2) 0.02952(7) Uani 1 1 d . . . . .
I3 I 0.02906(2) 0.87406(2) 0.68263(2) 0.02831(7) Uani 1 1 d . . . . .
N1 N 0.8558(3) 0.7647(3) 0.48349(17) 0.0222(7) Uani 1 1 d . . . . .
N2 N 0.7671(3) 0.5923(2) 0.39472(16) 0.0241(7) Uani 1 1 d D . . . .
N3 N 0.8178(3) 0.9022(2) 0.09839(16) 0.0230(7) Uani 1 1 d D . . . .
N4 N 0.6303(3) 0.7366(2) 0.02286(16) 0.0211(7) Uani 1 1 d D . . . .
N5 N 0.0978(3) 0.6583(3) 0.76806(18) 0.0247(7) Uani 1 1 d . . . . .
N6 N -0.1198(3) 0.5395(3) 0.73917(17) 0.0227(7) Uani 1 1 d D . . . .
N7 N 0.6692(3) 0.9107(2) 0.73742(17) 0.0238(7) Uani 1 1 d D . . . .
N8 N 0.6402(3) 1.0637(3) 0.77483(18) 0.0275(8) Uani 1 1 d D . . . .
O1 O 0.8994(2) 0.75380(19) 0.36737(13) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.7826(2) 0.73637(19) 0.14010(13) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.0348(2) 0.46783(19) 0.76723(14) 0.0253(6) Uani 1 1 d . . . . .
O4 O 0.8162(2) 1.0883(2) 0.73616(15) 0.0276(6) Uani 1 1 d . . . . .
O5 O 0.8009(2) 0.57087(18) 0.24038(14) 0.0222(6) Uani 1 1 d . . . . .
H5A H 0.7366 0.5336 0.2025 0.033 Uiso 1 1 d R U . . .
H5B H 0.8584 0.5605 0.2352 0.033 Uiso 1 1 d R U . . .
O6 O 1.0109(2) 0.7300(2) 0.25209(15) 0.0220(6) Uani 1 1 d . . . . .
O7 O 0.9926(2) 0.91251(19) 0.26196(15) 0.0276(6) Uani 1 1 d . . . . .
H7D H 0.9993 0.9564 0.2955 0.041 Uiso 1 1 d R U . . .
H7E H 1.0593 0.9118 0.2713 0.041 Uiso 1 1 d R U . . .
O8 O 0.7786(3) 0.8661(2) 0.26814(16) 0.0277(6) Uani 1 1 d D . . . .
O9 O 0.6540(2) 0.6494(2) 0.24089(15) 0.0237(6) Uani 1 1 d D . . . .
O10 O 0.6876(3) 0.5074(3) 0.7930(2) 0.0619(11) Uani 1 1 d G . . . .
H10D H 0.6450 0.4426 0.7905 0.093 Uiso 1 1 d G U . . .
H10E H 0.6546 0.5424 0.8026 0.093 Uiso 1 1 d G U . . .
P1 P 0.88032(8) 0.70417(7) 0.42815(5) 0.01822(19) Uani 1 1 d . . . . .
P2 P 0.76337(8) 0.77826(7) 0.07406(5) 0.01727(19) Uani 1 1 d . . . . .
P3 P 0.00862(8) 0.55383(7) 0.78357(5) 0.0189(2) Uani 1 1 d . . . . .
P4 P 0.69093(8) 1.02524(7) 0.72417(5) 0.0215(2) Uani 1 1 d . . . . .
H1 H 0.903(4) 0.794(3) 0.520(2) 0.027(12) Uiso 1 1 d . . . . .
H2 H 0.749(3) 0.567(3) 0.3520(12) 0.026(11) Uiso 1 1 d D . . . .
H3 H 0.864(3) 0.928(3) 0.1407(12) 0.039(13) Uiso 1 1 d D . . . .
H4 H 0.608(3) 0.703(3) -0.0177(12) 0.014(10) Uiso 1 1 d D . . . .
H5C H 0.074(3) 0.697(3) 0.7542(18) 0.007(9) Uiso 1 1 d . . . . .
H6 H -0.165(3) 0.532(3) 0.761(2) 0.034(13) Uiso 1 1 d D . . . .
H6D H 1.073(4) 0.779(4) 0.252(2) 0.043(14) Uiso 1 1 d . . . . .
H6E H 1.017(4) 0.675(4) 0.249(2) 0.038(14) Uiso 1 1 d . . . . .
H7 H 0.614(3) 0.876(3) 0.751(2) 0.025(11) Uiso 1 1 d D . . . .
H8A H 0.814(3) 0.9294(15) 0.277(2) 0.030(12) Uiso 1 1 d D . . . .
H8B H 0.714(2) 0.847(4) 0.268(3) 0.058(18) Uiso 1 1 d D . . . .
H8C H 0.607(3) 1.100(3) 0.7575(19) 0.022(11) Uiso 1 1 d D . . . .
H9D H 0.612(3) 0.671(3) 0.246(2) 0.017(10) Uiso 1 1 d D . . . .
H9E H 0.617(4) 0.589(4) 0.225(2) 0.029(13) Uiso 1 1 d . . . . .


_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 C2 1.523(5) . ?
C1 C3 1.537(5) . ?
C1 C4 1.547(5) . ?
C1 P1 1.819(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.477(5) . ?
C5 C7 1.514(6) . ?
C5 C6 1.525(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.465(5) . ?
C8 C10 1.519(6) . ?
C8 C9 1.524(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(5) . ?
C11 C13 1.532(5) . ?
C11 C14 1.534(5) . ?
C11 P2 1.822(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3 1.468(5) . ?
C15 C16 1.523(5) . ?
C15 C17 1.523(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.479(5) . ?
C18 C20 1.515(6) . ?
C18 C19 1.517(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(6) . ?
C21 C23 1.539(6) . ?
C21 C24 1.540(6) . ?
C21 P3 1.820(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N5 1.474(5) . ?
C25 C27 1.511(5) . ?
C25 C26 1.519(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N6 1.474(5) . ?
C28 C30 1.518(6) . ?
C28 C29 1.518(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(6) . ?
C31 C34 1.538(6) . ?
C31 C33 1.538(6) . ?
C31 P4 1.829(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.473(5) . ?
C35 C36 1.502(6) . ?
C35 C37 1.519(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N8 1.480(5) . ?
C38 C39 1.510(6) . ?
C38 C40 1.516(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Dy1 O2 2.203(2) . ?
Dy1 O1 2.208(2) . ?
Dy1 O7 2.355(3) . ?
Dy1 O9 2.356(3) . ?
Dy1 O6 2.363(3) . ?
Dy1 O5 2.366(2) . ?
Dy1 O8 2.375(3) . ?
N1 P1 1.621(3) . ?
N1 H1 0.78(4) . ?
N2 P1 1.634(3) . ?
N2 H2 0.856(18) . ?
N3 P2 1.632(3) . ?
N3 H3 0.854(19) . ?
N4 P2 1.621(3) . ?
N4 H4 0.847(18) . ?
N5 P3 1.628(3) . ?
N5 H5C 0.79(4) . ?
N6 P3 1.631(3) . ?
N6 H6 0.854(19) . ?
N7 P4 1.630(3) . ?
N7 H7 0.853(19) . ?
N8 P4 1.626(3) . ?
N8 H8C 0.855(19) . ?
O1 P1 1.511(3) . ?
O2 P2 1.509(3) . ?
O3 P3 1.507(3) . ?
O4 P4 1.500(3) . ?
O5 H5A 0.9028 . ?
O5 H5B 0.9037 . ?
O6 H6D 0.85(5) . ?
O6 H6E 0.85(5) . ?
O7 H7D 0.8819 . ?
O7 H7E 0.8809 . ?
O8 H8A 0.826(19) . ?
O8 H8B 0.803(19) . ?
O9 H9D 0.802(19) . ?
O9 H9E 0.80(4) . ?
O10 H10D 0.8703 . ?
O10 H10E 0.8697 . ?

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
C2 C1 C3 110.3(3) . . ?
C2 C1 C4 109.4(3) . . ?
C3 C1 C4 108.8(3) . . ?
C2 C1 P1 111.0(3) . . ?
C3 C1 P1 110.0(3) . . ?
C4 C1 P1 107.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C7 110.3(4) . . ?
N1 C5 C6 110.9(3) . . ?
C7 C5 C6 111.4(4) . . ?
N1 C5 H5 108.0 . . ?
C7 C5 H5 108.0 . . ?
C6 C5 H5 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C10 111.2(4) . . ?
N2 C8 C9 111.0(3) . . ?
C10 C8 C9 110.4(3) . . ?
N2 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 110.3(3) . . ?
C12 C11 C14 109.6(3) . . ?
C13 C11 C14 110.0(3) . . ?
C12 C11 P2 106.7(3) . . ?
C13 C11 P2 109.0(3) . . ?
C14 C11 P2 111.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 109.9(3) . . ?
N3 C15 C17 110.9(3) . . ?
C16 C15 C17 110.2(3) . . ?
N3 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C17 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C20 109.8(4) . . ?
N4 C18 C19 109.8(3) . . ?
C20 C18 C19 112.1(4) . . ?
N4 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 111.0(4) . . ?
C22 C21 C24 109.4(4) . . ?
C23 C21 C24 109.1(4) . . ?
C22 C21 P3 110.7(3) . . ?
C23 C21 P3 109.1(3) . . ?
C24 C21 P3 107.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C27 111.5(3) . . ?
N5 C25 C26 110.9(3) . . ?
C27 C25 C26 110.7(3) . . ?
N5 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 C30 110.8(3) . . ?
N6 C28 C29 108.6(3) . . ?
C30 C28 C29 111.8(4) . . ?
N6 C28 H28 108.5 . . ?
C30 C28 H28 108.5 . . ?
C29 C28 H28 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 109.0(4) . . ?
C32 C31 C33 110.9(4) . . ?
C34 C31 C33 109.9(4) . . ?
C32 C31 P4 109.3(3) . . ?
C34 C31 P4 106.6(3) . . ?
C33 C31 P4 111.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 110.8(3) . . ?
N7 C35 C37 109.4(4) . . ?
C36 C35 C37 112.3(4) . . ?
N7 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 C39 110.8(4) . . ?
N8 C38 C40 110.0(4) . . ?
C39 C38 C40 111.9(4) . . ?
N8 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 Dy1 O1 175.14(9) . . ?
O2 Dy1 O7 87.55(10) . . ?
O1 Dy1 O7 95.42(10) . . ?
O2 Dy1 O9 85.96(10) . . ?
O1 Dy1 O9 89.40(10) . . ?
O7 Dy1 O9 144.73(10) . . ?
O2 Dy1 O6 92.67(10) . . ?
O1 Dy1 O6 91.89(9) . . ?
O7 Dy1 O6 72.90(10) . . ?
O9 Dy1 O6 141.98(10) . . ?
O2 Dy1 O5 92.11(9) . . ?
O1 Dy1 O5 87.71(9) . . ?
O7 Dy1 O5 144.51(9) . . ?
O9 Dy1 O5 70.43(9) . . ?
O6 Dy1 O5 71.67(9) . . ?
O2 Dy1 O8 89.46(10) . . ?
O1 Dy1 O8 87.82(10) . . ?
O7 Dy1 O8 71.79(10) . . ?
O9 Dy1 O8 73.52(10) . . ?
O6 Dy1 O8 144.50(10) . . ?
O5 Dy1 O8 143.70(9) . . ?
C5 N1 P1 123.0(3) . . ?
C5 N1 H1 113(3) . . ?
P1 N1 H1 120(3) . . ?
C8 N2 P1 128.7(3) . . ?
C8 N2 H2 114(3) . . ?
P1 N2 H2 117(3) . . ?
C15 N3 P2 127.3(3) . . ?
C15 N3 H3 116(3) . . ?
P2 N3 H3 116(3) . . ?
C18 N4 P2 123.4(3) . . ?
C18 N4 H4 117(3) . . ?
P2 N4 H4 119(3) . . ?
C25 N5 P3 125.8(3) . . ?
C25 N5 H5C 118(3) . . ?
P3 N5 H5C 116(3) . . ?
C28 N6 P3 122.0(2) . . ?
C28 N6 H6 117(3) . . ?
P3 N6 H6 118(3) . . ?
C35 N7 P4 125.4(3) . . ?
C35 N7 H7 116(3) . . ?
P4 N7 H7 119(3) . . ?
C38 N8 P4 123.1(3) . . ?
C38 N8 H8C 117(3) . . ?
P4 N8 H8C 114(3) . . ?
P1 O1 Dy1 149.72(15) . . ?
P2 O2 Dy1 155.17(16) . . ?
Dy1 O5 H5A 111.1 . . ?
Dy1 O5 H5B 111.1 . . ?
H5A O5 H5B 107.7 . . ?
Dy1 O6 H6D 125(3) . . ?
Dy1 O6 H6E 128(3) . . ?
H6D O6 H6E 107(4) . . ?
Dy1 O7 H7D 110.5 . . ?
Dy1 O7 H7E 109.8 . . ?
H7D O7 H7E 108.7 . . ?
Dy1 O8 H8A 129(3) . . ?
Dy1 O8 H8B 121(4) . . ?
H8A O8 H8B 110(5) . . ?
Dy1 O9 H9D 127(3) . . ?
Dy1 O9 H9E 124(3) . . ?
H9D O9 H9E 108(4) . . ?
H10D O10 H10E 109.5 . . ?
O1 P1 N1 116.12(16) . . ?
O1 P1 N2 106.34(16) . . ?
N1 P1 N2 107.36(18) . . ?
O1 P1 C1 108.71(17) . . ?
N1 P1 C1 106.18(18) . . ?
N2 P1 C1 112.27(18) . . ?
O2 P2 N4 116.11(16) . . ?
O2 P2 N3 106.35(16) . . ?
N4 P2 N3 107.23(17) . . ?
O2 P2 C11 107.71(16) . . ?
N4 P2 C11 106.45(17) . . ?
N3 P2 C11 113.19(18) . . ?
O3 P3 N5 108.94(16) . . ?
O3 P3 N6 116.83(16) . . ?
N5 P3 N6 105.56(18) . . ?
O3 P3 C21 109.22(18) . . ?
N5 P3 C21 111.16(19) . . ?
N6 P3 C21 105.06(18) . . ?
O4 P4 N8 117.18(17) . . ?
O4 P4 N7 108.53(16) . . ?
N8 P4 N7 104.53(18) . . ?
O4 P4 C31 109.50(19) . . ?
N8 P4 C31 106.09(19) . . ?
N7 P4 C31 110.89(19) . . ?

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
C7 C5 N1 P1 135.1(3) . . . . ?
C6 C5 N1 P1 -100.9(4) . . . . ?
C10 C8 N2 P1 113.1(4) . . . . ?
C9 C8 N2 P1 -123.5(4) . . . . ?
C16 C15 N3 P2 118.8(4) . . . . ?
C17 C15 N3 P2 -119.2(4) . . . . ?
C20 C18 N4 P2 -103.3(4) . . . . ?
C19 C18 N4 P2 133.0(3) . . . . ?
C27 C25 N5 P3 102.8(4) . . . . ?
C26 C25 N5 P3 -133.5(3) . . . . ?
C30 C28 N6 P3 94.5(4) . . . . ?
C29 C28 N6 P3 -142.4(3) . . . . ?
C36 C35 N7 P4 100.4(4) . . . . ?
C37 C35 N7 P4 -135.4(3) . . . . ?
C39 C38 N8 P4 108.8(4) . . . . ?
C40 C38 N8 P4 -127.0(4) . . . . ?
Dy1 O1 P1 N1 -120.6(3) . . . . ?
Dy1 O1 P1 N2 -1.3(4) . . . . ?
Dy1 O1 P1 C1 119.8(3) . . . . ?
C5 N1 P1 O1 50.0(4) . . . . ?
C5 N1 P1 N2 -68.8(4) . . . . ?
C5 N1 P1 C1 171.0(3) . . . . ?
C8 N2 P1 O1 -153.5(3) . . . . ?
C8 N2 P1 N1 -28.5(4) . . . . ?
C8 N2 P1 C1 87.8(4) . . . . ?
C2 C1 P1 O1 -175.4(2) . . . . ?
C3 C1 P1 O1 62.1(3) . . . . ?
C4 C1 P1 O1 -56.0(3) . . . . ?
C2 C1 P1 N1 58.9(3) . . . . ?
C3 C1 P1 N1 -63.5(3) . . . . ?
C4 C1 P1 N1 178.4(3) . . . . ?
C2 C1 P1 N2 -58.1(3) . . . . ?
C3 C1 P1 N2 179.5(3) . . . . ?
C4 C1 P1 N2 61.3(3) . . . . ?
Dy1 O2 P2 N4 -123.1(4) . . . . ?
Dy1 O2 P2 N3 -3.9(4) . . . . ?
Dy1 O2 P2 C11 117.7(4) . . . . ?
C18 N4 P2 O2 49.1(4) . . . . ?
C18 N4 P2 N3 -69.6(3) . . . . ?
C18 N4 P2 C11 169.0(3) . . . . ?
C15 N3 P2 O2 -157.4(3) . . . . ?
C15 N3 P2 N4 -32.5(4) . . . . ?
C15 N3 P2 C11 84.5(4) . . . . ?
C12 C11 P2 O2 -59.0(3) . . . . ?
C13 C11 P2 O2 60.2(3) . . . . ?
C14 C11 P2 O2 -178.5(2) . . . . ?
C12 C11 P2 N4 175.8(3) . . . . ?
C13 C11 P2 N4 -65.0(3) . . . . ?
C14 C11 P2 N4 56.3(3) . . . . ?
C12 C11 P2 N3 58.3(3) . . . . ?
C13 C11 P2 N3 177.4(3) . . . . ?
C14 C11 P2 N3 -61.2(3) . . . . ?
C25 N5 P3 O3 -29.5(4) . . . . ?
C25 N5 P3 N6 -155.7(3) . . . . ?
C25 N5 P3 C21 90.9(3) . . . . ?
C28 N6 P3 O3 -48.6(4) . . . . ?
C28 N6 P3 N5 72.7(3) . . . . ?
C28 N6 P3 C21 -169.8(3) . . . . ?
C22 C21 P3 O3 -179.7(3) . . . . ?
C23 C21 P3 O3 -57.4(3) . . . . ?
C24 C21 P3 O3 60.8(3) . . . . ?
C22 C21 P3 N5 60.0(3) . . . . ?
C23 C21 P3 N5 -177.6(3) . . . . ?
C24 C21 P3 N5 -59.4(3) . . . . ?
C22 C21 P3 N6 -53.7(3) . . . . ?
C23 C21 P3 N6 68.7(3) . . . . ?
C24 C21 P3 N6 -173.1(3) . . . . ?
C38 N8 P4 O4 -54.8(4) . . . . ?
C38 N8 P4 N7 65.3(4) . . . . ?
C38 N8 P4 C31 -177.4(3) . . . . ?
C35 N7 P4 O4 -28.2(4) . . . . ?
C35 N7 P4 N8 -154.0(3) . . . . ?
C35 N7 P4 C31 92.1(4) . . . . ?
C32 C31 P4 O4 -53.8(3) . . . . ?
C34 C31 P4 O4 63.9(3) . . . . ?
C33 C31 P4 O4 -176.5(3) . . . . ?
C32 C31 P4 N8 73.5(3) . . . . ?
C34 C31 P4 N8 -168.8(3) . . . . ?
C33 C31 P4 N8 -49.2(4) . . . . ?
C32 C31 P4 N7 -173.6(3) . . . . ?
C34 C31 P4 N7 -55.9(4) . . . . ?
C33 C31 P4 N7 63.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29C I3 0.98 3.32 4.282(5) 168.0 .
C32 H32B I1 0.98 3.09 4.039(5) 162.4 1_565
C37 H37A I2 0.98 3.30 4.276(5) 173.4 .
C39 H39C I1 0.98 3.30 4.090(5) 139.3 1_565
O5 H5A I2 0.90 2.74 3.467(2) 138.4 2_666
O5 H5B O3 0.90 1.70 2.602(3) 173.2 2_666
O7 H7D I3 0.88 2.72 3.459(3) 141.8 2_676
O10 H10D I1 0.87 2.80 3.629(4) 160.7 .
O10 H10E I2 0.87 3.04 3.890(4) 165.3 .
N2 H2 O5 0.856(18) 2.61(3) 3.378(4) 150(4) .
N3 H3 O7 0.854(19) 2.65(3) 3.426(4) 151(4) .
N5 H5C I3 0.79(4) 3.23(4) 3.998(4) 165(3) .
O6 H6E O3 0.85(5) 1.89(5) 2.686(4) 156(4) 2_666
O8 H8A I3 0.826(19) 2.66(2) 3.472(3) 167(4) 2_676
O8 H8B I1 0.803(19) 2.64(2) 3.444(3) 175(5) 2_666
N8 H8C I1 0.855(19) 2.90(2) 3.730(3) 165(3) 1_565
O9 H9D I1 0.802(19) 2.57(2) 3.366(3) 172(4) 2_666
O9 H9E I2 0.80(4) 2.65(5) 3.452(3) 174(4) 2_666
C14 H14A I2 0.98 3.11 4.069(4) 167.3 1_554
O7 H7E O4 0.88 1.77 2.624(4) 163.2 2_776
N1 H1 I3 0.78(4) 3.16(4) 3.900(3) 161(4) 1_655
N4 H4 I2 0.847(18) 3.03(2) 3.857(3) 164(3) 1_554
N6 H6 O10 0.854(19) 2.21(2) 3.050(5) 167(4) 1_455
O6 H6D O4 0.85(5) 1.84(5) 2.654(4) 158(5) 2_776

_refine_diff_density_max         1.336
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_SKG844
_database_code_depnum_ccdc_archive 'CCDC 1429572'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2016-04-13 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         
'C20 H60 Er N4 O7 P2, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 Er I3 N8 O10 P4'
_chemical_formula_weight         1537.21

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   13.7370(8)
_cell_length_b                   14.6858(14)
_cell_length_c                   20.6030(17)
_cell_angle_alpha                92.107(9)
_cell_angle_beta                 108.177(7)
_cell_angle_gamma                115.121(12)
_cell_volume                     3505.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8087
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.3

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.655
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26936
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12526
_reflns_number_gt                12294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+4.2938P] 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_number_reflns         12526
_refine_ls_number_parameters     703
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.004
_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 -0.0085(3) 0.8066(2) 0.52294(16) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.0098(3) 0.8639(3) 0.46397(17) 0.0334(8) Uani 1 1 d . . . . .
H2A H 0.0800 0.9296 0.4829 0.050 Uiso 1 1 calc R U . . .
H2B H -0.0565 0.8763 0.4417 0.050 Uiso 1 1 calc R U . . .
H2C H 0.0177 0.8225 0.4294 0.050 Uiso 1 1 calc R U . . .
C3 C -0.0304(3) 0.8681(3) 0.57449(18) 0.0359(8) Uani 1 1 d . . . . .
H3A H -0.0420 0.8314 0.6124 0.054 Uiso 1 1 calc R U . . .
H3B H -0.0993 0.8757 0.5500 0.054 Uiso 1 1 calc R U . . .
H3C H 0.0363 0.9360 0.5938 0.054 Uiso 1 1 calc R U . . .
C4 C -0.1118(3) 0.6998(3) 0.49426(18) 0.0352(8) Uani 1 1 d . . . . .
H4A H -0.1007 0.6623 0.4591 0.053 Uiso 1 1 calc R U . . .
H4B H -0.1824 0.7063 0.4730 0.053 Uiso 1 1 calc R U . . .
H4C H -0.1183 0.6623 0.5323 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2317(3) 0.6969(3) 0.53854(17) 0.0298(7) Uani 1 1 d . . . . .
H5 H 0.2850 0.7333 0.5873 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3020(3) 0.7227(3) 0.4914(2) 0.0453(9) Uani 1 1 d . . . . .
H6A H 0.2511 0.6879 0.4433 0.068 Uiso 1 1 calc R U . . .
H6B H 0.3616 0.6999 0.5067 0.068 Uiso 1 1 calc R U . . .
H6C H 0.3387 0.7970 0.4939 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1744(4) 0.5825(3) 0.5379(2) 0.0452(9) Uani 1 1 d . . . . .
H7A H 0.1296 0.5688 0.5684 0.068 Uiso 1 1 calc R U . . .
H7B H 0.2338 0.5596 0.5546 0.068 Uiso 1 1 calc R U . . .
H7C H 0.1231 0.5452 0.4903 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3155(3) 0.9689(2) 0.57335(16) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.2870 0.9330 0.5240 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4347(3) 0.9770(3) 0.6111(2) 0.0415(9) Uani 1 1 d . . . . .
H9A H 0.4646 1.0126 0.6595 0.062 Uiso 1 1 calc R U . . .
H9B H 0.4871 1.0155 0.5877 0.062 Uiso 1 1 calc R U . . .
H9C H 0.4288 0.9080 0.6103 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3235(3) 1.0755(3) 0.57250(19) 0.0379(8) Uani 1 1 d . . . . .
H10A H 0.2467 1.0693 0.5478 0.057 Uiso 1 1 calc R U . . .
H10B H 0.3757 1.1130 0.5487 0.057 Uiso 1 1 calc R U . . .
H10C H 0.3533 1.1127 0.6204 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1661(3) 0.7572(2) 0.97596(16) 0.0259(7) Uani 1 1 d . . . . .
C12 C 0.2188(3) 0.8747(3) 0.99301(19) 0.0386(8) Uani 1 1 d . . . . .
H12A H 0.2996 0.9035 1.0242 0.058 Uiso 1 1 calc R U . . .
H12B H 0.1758 0.8942 1.0159 0.058 Uiso 1 1 calc R U . . .
H12C H 0.2145 0.9013 0.9498 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0372(3) 0.7107(3) 0.92975(17) 0.0362(8) Uani 1 1 d . . . . .
H13A H 0.0292 0.7374 0.8865 0.054 Uiso 1 1 calc R U . . .
H13B H -0.0039 0.7293 0.9547 0.054 Uiso 1 1 calc R U . . .
H13C H 0.0044 0.6358 0.9186 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1784(3) 0.7148(3) 1.04303(16) 0.0277(7) Uani 1 1 d . . . . .
H14A H 0.1476 0.6402 1.0317 0.042 Uiso 1 1 calc R U . . .
H14B H 0.1354 0.7313 1.0675 0.042 Uiso 1 1 calc R U . . .
H14C H 0.2601 0.7456 1.0730 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2119(3) 0.5268(2) 0.94128(16) 0.0264(7) Uani 1 1 d . . . . .
H15 H 0.2726 0.5668 0.9877 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1070(3) 0.4466(3) 0.9531(2) 0.0418(9) Uani 1 1 d . . . . .
H16A H 0.0794 0.4807 0.9794 0.063 Uiso 1 1 calc R U . . .
H16B H 0.1284 0.3994 0.9793 0.063 Uiso 1 1 calc R U . . .
H16C H 0.0458 0.4080 0.9080 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2599(3) 0.4750(3) 0.90405(19) 0.0418(9) Uani 1 1 d . . . . .
H17A H 0.2006 0.4336 0.8590 0.063 Uiso 1 1 calc R U . . .
H17B H 0.2832 0.4306 0.9326 0.063 Uiso 1 1 calc R U . . .
H17C H 0.3270 0.5272 0.8965 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4611(3) 0.7662(3) 0.95256(17) 0.0298(7) Uani 1 1 d . . . . .
H18 H 0.4236 0.7223 0.9049 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5364(3) 0.8750(3) 0.9477(2) 0.0477(10) Uani 1 1 d . . . . .
H19A H 0.4880 0.9018 0.9178 0.072 Uiso 1 1 calc R U . . .
H19B H 0.5925 0.8750 0.9279 0.072 Uiso 1 1 calc R U . . .
H19C H 0.5772 0.9184 0.9944 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5310(3) 0.7222(3) 1.00083(19) 0.0401(9) Uani 1 1 d . . . . .
H20A H 0.5685 0.7643 1.0478 0.060 Uiso 1 1 calc R U . . .
H20B H 0.5899 0.7220 0.9836 0.060 Uiso 1 1 calc R U . . .
H20C H 0.4798 0.6518 1.0022 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6035(3) 0.5201(3) 0.63548(17) 0.0325(7) Uani 1 1 d . . . . .
C22 C 0.6358(4) 0.6291(3) 0.6219(2) 0.0472(10) Uani 1 1 d . . . . .
H22A H 0.6205 0.6669 0.6544 0.071 Uiso 1 1 calc R U . . .
H22B H 0.5897 0.6260 0.5740 0.071 Uiso 1 1 calc R U . . .
H22C H 0.7179 0.6642 0.6286 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4741(3) 0.4612(3) 0.6227(2) 0.0484(10) Uani 1 1 d . . . . .
H23A H 0.4560 0.3925 0.6331 0.073 Uiso 1 1 calc R U . . .
H23B H 0.4293 0.4551 0.5738 0.073 Uiso 1 1 calc R U . . .
H23C H 0.4546 0.4982 0.6529 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6333(4) 0.4634(3) 0.58639(19) 0.0455(10) Uani 1 1 d . . . . .
H24A H 0.7168 0.4975 0.5973 0.068 Uiso 1 1 calc R U . . .
H24B H 0.5936 0.4645 0.5380 0.068 Uiso 1 1 calc R U . . .
H24C H 0.6084 0.3922 0.5926 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7375(3) 0.3603(2) 0.72753(17) 0.0287(7) Uani 1 1 d . . . . .
H25 H 0.7807 0.3970 0.6977 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6562(4) 0.2499(3) 0.6890(3) 0.0538(11) Uani 1 1 d . . . . .
H26A H 0.6147 0.2118 0.7179 0.081 Uiso 1 1 calc R U . . .
H26B H 0.7009 0.2176 0.6791 0.081 Uiso 1 1 calc R U . . .
H26C H 0.6008 0.2492 0.6451 0.081 Uiso 1 1 calc R U . . .
C27 C 0.8243(4) 0.3666(4) 0.7963(2) 0.0531(11) Uani 1 1 d . . . . .
H27A H 0.8778 0.4387 0.8179 0.080 Uiso 1 1 calc R U . . .
H27B H 0.8675 0.3314 0.7884 0.080 Uiso 1 1 calc R U . . .
H27C H 0.7839 0.3338 0.8272 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6918(3) 0.5827(3) 0.85217(17) 0.0318(7) Uani 1 1 d . . . . .
H28 H 0.7506 0.5569 0.8648 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7521(3) 0.6965(3) 0.8829(2) 0.0481(10) Uani 1 1 d . . . . .
H29A H 0.8114 0.7325 0.8633 0.072 Uiso 1 1 calc R U . . .
H29B H 0.7883 0.7074 0.9336 0.072 Uiso 1 1 calc R U . . .
H29C H 0.6957 0.7232 0.8716 0.072 Uiso 1 1 calc R U . . .
C30 C 0.5993(4) 0.5229(4) 0.8807(2) 0.0660(14) Uani 1 1 d . . . . .
H30A H 0.5368 0.5421 0.8648 0.099 Uiso 1 1 calc R U . . .
H30B H 0.6324 0.5387 0.9317 0.099 Uiso 1 1 calc R U . . .
H30C H 0.5688 0.4493 0.8640 0.099 Uiso 1 1 calc R U . . .
C31 C 0.0220(3) 0.0696(3) 0.87478(17) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.1471(3) 0.0970(3) 0.91952(18) 0.0411(9) Uani 1 1 d . . . . .
H32A H 0.1661 0.0441 0.9054 0.062 Uiso 1 1 calc R U . . .
H32B H 0.1556 0.1010 0.9687 0.062 Uiso 1 1 calc R U . . .
H32C H 0.1993 0.1634 0.9130 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0602(3) -0.0316(3) 0.88715(19) 0.0442(9) Uani 1 1 d . . . . .
H33A H -0.1399 -0.0484 0.8589 0.066 Uiso 1 1 calc R U . . .
H33B H -0.0505 -0.0250 0.9366 0.066 Uiso 1 1 calc R U . . .
H33C H -0.0430 -0.0863 0.8739 0.066 Uiso 1 1 calc R U . . .
C34 C -0.0046(3) 0.1564(3) 0.8931(2) 0.0439(9) Uani 1 1 d . . . . .
H34A H 0.0451 0.2192 0.8815 0.066 Uiso 1 1 calc R U . . .
H34B H 0.0097 0.1680 0.9431 0.066 Uiso 1 1 calc R U . . .
H34C H -0.0856 0.1373 0.8666 0.066 Uiso 1 1 calc R U . . .
C35 C -0.1711(3) 0.0079(3) 0.66297(16) 0.0280(7) Uani 1 1 d . . . . .
H35 H -0.1077 0.0269 0.6441 0.034 Uiso 1 1 calc R U . . .
C36 C -0.2453(3) -0.1066(3) 0.64177(19) 0.0415(9) Uani 1 1 d . . . . .
H36A H -0.1989 -0.1410 0.6620 0.062 Uiso 1 1 calc R U . . .
H36B H -0.2758 -0.1265 0.5909 0.062 Uiso 1 1 calc R U . . .
H36C H -0.3094 -0.1266 0.6586 0.062 Uiso 1 1 calc R U . . .
C37 C -0.2385(3) 0.0661(3) 0.6338(2) 0.0418(9) Uani 1 1 d . . . . .
H37A H -0.2980 0.0521 0.6541 0.063 Uiso 1 1 calc R U . . .
H37B H -0.2750 0.0439 0.5831 0.063 Uiso 1 1 calc R U . . .
H37C H -0.1860 0.1398 0.6456 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2175(3) 0.1847(2) 0.77304(16) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.2412 0.1378 0.8003 0.030 Uiso 1 1 calc R U . . .
C39 C 0.3008(3) 0.2937(3) 0.8117(2) 0.0378(8) Uani 1 1 d . . . . .
H39A H 0.2817 0.3414 0.7848 0.057 Uiso 1 1 calc R U . . .
H39B H 0.3796 0.3070 0.8179 0.057 Uiso 1 1 calc R U . . .
H39C H 0.2949 0.3033 0.8574 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2240(3) 0.1681(3) 0.70175(18) 0.0388(8) Uani 1 1 d . . . . .
H40A H 0.1721 0.0964 0.6783 0.058 Uiso 1 1 calc R U . . .
H40B H 0.3033 0.1840 0.7070 0.058 Uiso 1 1 calc R U . . .
H40C H 0.2008 0.2132 0.6739 0.058 Uiso 1 1 calc R U . . .
Er1 Er 0.15154(2) 0.75369(2) 0.74649(2) 0.01490(4) Uani 1 1 d . . . . .
I1 I 0.49864(2) 0.73317(2) 0.73618(2) 0.05438(9) Uani 1 1 d . . . . .
I2 I 0.02952(2) 0.37587(2) 0.68220(2) 0.02939(6) Uani 1 1 d . . . . .
I3 I 0.48697(2) 0.10932(2) 0.82779(2) 0.03021(6) Uani 1 1 d . . . . .
N1 N 0.1441(2) 0.7343(2) 0.51700(13) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.2337(2) 0.9080(2) 0.60541(13) 0.0253(6) Uani 1 1 d D . . . .
N3 N 0.1830(2) 0.5982(2) 0.90078(14) 0.0262(6) Uani 1 1 d D . . . .
N4 N 0.3696(2) 0.7637(2) 0.97660(13) 0.0225(5) Uani 1 1 d D . . . .
N5 N 0.6704(2) 0.4112(2) 0.73797(14) 0.0259(6) Uani 1 1 d D . . . .
N6 N 0.6411(2) 0.5648(2) 0.77533(14) 0.0290(6) Uani 1 1 d D . . . .
N7 N -0.1185(2) 0.0401(2) 0.73920(13) 0.0240(5) Uani 1 1 d D . . . .
N8 N 0.0989(2) 0.1587(2) 0.76765(15) 0.0263(6) Uani 1 1 d . . . . .
O1 O 0.10128(17) 0.74680(15) 0.63343(10) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.21717(17) 0.76402(16) 0.85945(10) 0.0227(4) Uani 1 1 d . . . . .
O3 O 0.81666(18) 0.58908(16) 0.73577(12) 0.0294(5) Uani 1 1 d . . . . .
O4 O 0.03517(17) -0.03216(16) 0.76697(12) 0.0267(5) Uani 1 1 d . . . . .
O5 O 0.1988(2) 0.92755(17) 0.76028(12) 0.0241(5) Uani 1 1 d . . . . .
O6 O -0.00929(18) 0.77037(17) 0.74821(12) 0.0229(4) Uani 1 1 d D . . . .
O7 O 0.0077(2) 0.59016(17) 0.73705(13) 0.0268(5) Uani 1 1 d D . . . .
O8 O 0.2205(2) 0.63602(17) 0.73245(13) 0.0278(5) Uani 1 1 d D . . . .
O9 O 0.34409(19) 0.8496(2) 0.75885(13) 0.0252(5) Uani 1 1 d . . . . .
O10 O 0.6879(3) 0.0079(3) 0.79307(19) 0.0590(9) Uani 1 1 d . . . . .
P1 P 0.12025(7) 0.79586(6) 0.57248(4) 0.02006(15) Uani 1 1 d . . . . .
P2 P 0.23669(6) 0.72187(6) 0.92535(4) 0.01868(15) Uani 1 1 d . . . . .
P3 P 0.69125(6) 0.52571(6) 0.72431(4) 0.02240(16) Uani 1 1 d . . . . .
P4 P 0.00942(6) 0.05405(6) 0.78358(4) 0.02022(16) Uani 1 1 d . . . . .
H1 H 0.094(3) 0.704(3) 0.479(2) 0.038(11) Uiso 1 1 d . . . . .
H2 H 0.253(3) 0.934(3) 0.6477(11) 0.030(9) Uiso 1 1 d D . . . .
H3 H 0.136(3) 0.573(3) 0.8588(12) 0.050(12) Uiso 1 1 d D . . . .
H4 H 0.390(3) 0.798(2) 1.0166(12) 0.032(10) Uiso 1 1 d D . . . .
H5A H 0.157(4) 0.954(3) 0.761(2) 0.051(13) Uiso 1 1 d . . . . .
H5B H 0.262(4) 0.971(3) 0.783(2) 0.039(12) Uiso 1 1 d . . . . .
H5C H 0.615(3) 0.377(3) 0.751(2) 0.047(12) Uiso 1 1 d D . . . .
H6 H 0.606(3) 0.599(2) 0.7604(18) 0.033(10) Uiso 1 1 d D . . . .
H6D H -0.008(4) 0.826(2) 0.756(2) 0.054(13) Uiso 1 1 d D . . . .
H6E H -0.075(4) 0.716(4) 0.744(2) 0.065(14) Uiso 1 1 d . . . . .
H7 H -0.165(2) 0.028(2) 0.7595(16) 0.024(9) Uiso 1 1 d D . . . .
H7D H 0.002(4) 0.536(2) 0.722(2) 0.060(14) Uiso 1 1 d D . . . .
H7E H -0.052(4) 0.579(4) 0.736(3) 0.072(17) Uiso 1 1 d . . . . .
H8A H 0.284(2) 0.651(3) 0.730(2) 0.039(11) Uiso 1 1 d D . . . .
H8B H 0.181(3) 0.5742(15) 0.719(2) 0.046(12) Uiso 1 1 d D . . . .
H8C H 0.076(3) 0.196(3) 0.7532(17) 0.019(9) Uiso 1 1 d . . . . .
H9D H 0.384(3) 0.905(3) 0.7780(19) 0.030(11) Uiso 1 1 d . . . . .
H9E H 0.382(4) 0.829(4) 0.755(2) 0.054(15) Uiso 1 1 d . . . . .
H10D H 0.645(4) 0.030(4) 0.803(2) 0.059(14) Uiso 1 1 d . . . . .
H10E H 0.635(5) -0.063(5) 0.786(3) 0.10(2) Uiso 1 1 d . . . . .


_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 C2 1.528(4) . ?
C1 C4 1.530(5) . ?
C1 C3 1.547(4) . ?
C1 P1 1.822(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.480(4) . ?
C5 C7 1.520(5) . ?
C5 C6 1.525(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.467(4) . ?
C8 C10 1.523(5) . ?
C8 C9 1.527(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.527(4) . ?
C11 C12 1.537(5) . ?
C11 C13 1.543(4) . ?
C11 P2 1.820(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3 1.472(4) . ?
C15 C17 1.517(4) . ?
C15 C16 1.523(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.475(4) . ?
C18 C19 1.518(5) . ?
C18 C20 1.520(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.531(5) . ?
C21 C23 1.536(5) . ?
C21 C24 1.539(5) . ?
C21 P3 1.827(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N5 1.467(4) . ?
C25 C27 1.509(5) . ?
C25 C26 1.524(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N6 1.479(4) . ?
C28 C30 1.512(5) . ?
C28 C29 1.516(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.526(5) . ?
C31 C34 1.532(5) . ?
C31 C32 1.536(5) . ?
C31 P4 1.829(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.470(4) . ?
C35 C36 1.507(5) . ?
C35 C37 1.520(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N8 1.472(4) . ?
C38 C39 1.513(4) . ?
C38 C40 1.516(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Er1 O2 2.1910(19) . ?
Er1 O1 2.1984(19) . ?
Er1 O7 2.325(2) . ?
Er1 O9 2.331(2) . ?
Er1 O5 2.334(2) . ?
Er1 O6 2.335(2) . ?
Er1 O8 2.343(2) . ?
N1 P1 1.626(3) . ?
N1 H1 0.82(4) . ?
N2 P1 1.637(3) . ?
N2 H2 0.848(18) . ?
N3 P2 1.631(3) . ?
N3 H3 0.852(19) . ?
N4 P2 1.620(3) . ?
N4 H4 0.845(18) . ?
N5 P3 1.633(3) . ?
N5 H5C 0.845(19) . ?
N6 P3 1.629(3) . ?
N6 H6 0.842(18) . ?
N7 P4 1.626(3) . ?
N7 H7 0.833(18) . ?
N8 P4 1.633(3) . ?
N8 H8C 0.77(3) . ?
O1 P1 1.508(2) . ?
O2 P2 1.508(2) . ?
O3 P3 1.503(2) . ?
O4 P4 1.506(2) . ?
O5 H5A 0.82(5) . ?
O5 H5B 0.80(4) . ?
O6 H6D 0.815(19) . ?
O6 H6E 0.89(5) . ?
O7 H7D 0.815(19) . ?
O7 H7E 0.75(5) . ?
O8 H8A 0.815(18) . ?
O8 H8B 0.816(19) . ?
O9 H9D 0.76(4) . ?
O9 H9E 0.72(5) . ?
O10 H10D 0.85(5) . ?
O10 H10E 0.96(6) . ?

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
C2 C1 C4 110.7(3) . . ?
C2 C1 C3 109.4(3) . . ?
C4 C1 C3 109.2(3) . . ?
C2 C1 P1 110.8(2) . . ?
C4 C1 P1 109.9(2) . . ?
C3 C1 P1 106.6(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C7 110.5(3) . . ?
N1 C5 C6 109.7(3) . . ?
C7 C5 C6 111.9(3) . . ?
N1 C5 H5 108.2 . . ?
C7 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C10 111.3(3) . . ?
N2 C8 C9 110.8(3) . . ?
C10 C8 C9 110.2(3) . . ?
N2 C8 H8 108.1 . . ?
C10 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 110.2(3) . . ?
C14 C11 C13 109.4(3) . . ?
C12 C11 C13 109.9(3) . . ?
C14 C11 P2 111.6(2) . . ?
C12 C11 P2 109.0(2) . . ?
C13 C11 P2 106.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C17 109.9(3) . . ?
N3 C15 C16 111.3(3) . . ?
C17 C15 C16 110.2(3) . . ?
N3 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C16 C15 H15 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 110.0(3) . . ?
N4 C18 C20 110.0(3) . . ?
C19 C18 C20 111.8(3) . . ?
N4 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 111.0(3) . . ?
C22 C21 C24 108.9(3) . . ?
C23 C21 C24 109.4(3) . . ?
C22 C21 P3 109.5(3) . . ?
C23 C21 P3 111.3(3) . . ?
C24 C21 P3 106.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C27 110.6(3) . . ?
N5 C25 C26 109.7(3) . . ?
C27 C25 C26 112.1(3) . . ?
N5 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 C30 109.9(3) . . ?
N6 C28 C29 110.4(3) . . ?
C30 C28 C29 111.9(3) . . ?
N6 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
C29 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 110.9(3) . . ?
C33 C31 C32 109.7(3) . . ?
C34 C31 C32 109.3(3) . . ?
C33 C31 P4 109.1(2) . . ?
C34 C31 P4 110.5(2) . . ?
C32 C31 P4 107.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 111.0(3) . . ?
N7 C35 C37 109.2(3) . . ?
C36 C35 C37 112.1(3) . . ?
N7 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 C39 111.3(3) . . ?
N8 C38 C40 111.2(3) . . ?
C39 C38 C40 110.5(3) . . ?
N8 C38 H38 107.9 . . ?
C39 C38 H38 107.9 . . ?
C40 C38 H38 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 Er1 O1 174.88(7) . . ?
O2 Er1 O7 88.38(8) . . ?
O1 Er1 O7 94.63(8) . . ?
O2 Er1 O9 85.87(8) . . ?
O1 Er1 O9 89.29(8) . . ?
O7 Er1 O9 144.80(9) . . ?
O2 Er1 O5 91.76(8) . . ?
O1 Er1 O5 88.21(8) . . ?
O7 Er1 O5 144.33(8) . . ?
O9 Er1 O5 70.63(9) . . ?
O2 Er1 O6 92.81(8) . . ?
O1 Er1 O6 92.03(8) . . ?
O7 Er1 O6 72.69(8) . . ?
O9 Er1 O6 142.23(9) . . ?
O5 Er1 O6 71.68(8) . . ?
O2 Er1 O8 89.31(8) . . ?
O1 Er1 O8 87.71(8) . . ?
O7 Er1 O8 71.89(8) . . ?
O9 Er1 O8 73.34(9) . . ?
O5 Er1 O8 143.77(8) . . ?
O6 Er1 O8 144.44(8) . . ?
C5 N1 P1 122.6(2) . . ?
C5 N1 H1 114(3) . . ?
P1 N1 H1 119(3) . . ?
C8 N2 P1 128.6(2) . . ?
C8 N2 H2 113(2) . . ?
P1 N2 H2 118(2) . . ?
C15 N3 P2 127.4(2) . . ?
C15 N3 H3 116(3) . . ?
P2 N3 H3 116(3) . . ?
C18 N4 P2 123.4(2) . . ?
C18 N4 H4 118(2) . . ?
P2 N4 H4 117(2) . . ?
C25 N5 P3 125.6(2) . . ?
C25 N5 H5C 116(3) . . ?
P3 N5 H5C 119(3) . . ?
C28 N6 P3 123.0(2) . . ?
C28 N6 H6 114(3) . . ?
P3 N6 H6 118(3) . . ?
C35 N7 P4 122.7(2) . . ?
C35 N7 H7 115(2) . . ?
P4 N7 H7 118(2) . . ?
C38 N8 P4 126.0(2) . . ?
C38 N8 H8C 117(2) . . ?
P4 N8 H8C 117(2) . . ?
P1 O1 Er1 149.96(13) . . ?
P2 O2 Er1 155.06(13) . . ?
Er1 O5 H5A 128(3) . . ?
Er1 O5 H5B 122(3) . . ?
H5A O5 H5B 104(4) . . ?
Er1 O6 H6D 123(3) . . ?
Er1 O6 H6E 122(3) . . ?
H6D O6 H6E 115(4) . . ?
Er1 O7 H7D 127(3) . . ?
Er1 O7 H7E 124(4) . . ?
H7D O7 H7E 106(5) . . ?
Er1 O8 H8A 124(3) . . ?
Er1 O8 H8B 125(3) . . ?
H8A O8 H8B 108(4) . . ?
Er1 O9 H9D 127(3) . . ?
Er1 O9 H9E 126(4) . . ?
H9D O9 H9E 105(5) . . ?
H10D O10 H10E 95(4) . . ?
O1 P1 N1 116.11(13) . . ?
O1 P1 N2 106.35(13) . . ?
N1 P1 N2 107.63(14) . . ?
O1 P1 C1 108.73(14) . . ?
N1 P1 C1 105.89(14) . . ?
N2 P1 C1 112.26(15) . . ?
O2 P2 N4 116.34(13) . . ?
O2 P2 N3 106.18(13) . . ?
N4 P2 N3 107.28(14) . . ?
O2 P2 C11 107.87(13) . . ?
N4 P2 C11 106.11(14) . . ?
N3 P2 C11 113.28(15) . . ?
O3 P3 N6 116.91(14) . . ?
O3 P3 N5 108.38(13) . . ?
N6 P3 N5 104.83(15) . . ?
O3 P3 C21 109.45(15) . . ?
N6 P3 C21 106.12(15) . . ?
N5 P3 C21 111.07(15) . . ?
O4 P4 N7 116.56(13) . . ?
O4 P4 N8 108.92(13) . . ?
N7 P4 N8 105.32(14) . . ?
O4 P4 C31 109.28(14) . . ?
N7 P4 C31 105.26(14) . . ?
N8 P4 C31 111.44(15) . . ?

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
C7 C5 N1 P1 101.6(3) . . . . ?
C6 C5 N1 P1 -134.6(3) . . . . ?
C10 C8 N2 P1 123.6(3) . . . . ?
C9 C8 N2 P1 -113.3(3) . . . . ?
C17 C15 N3 P2 -119.3(3) . . . . ?
C16 C15 N3 P2 118.4(3) . . . . ?
C19 C18 N4 P2 103.5(3) . . . . ?
C20 C18 N4 P2 -132.9(3) . . . . ?
C27 C25 N5 P3 101.3(3) . . . . ?
C26 C25 N5 P3 -134.5(3) . . . . ?
C30 C28 N6 P3 -126.3(3) . . . . ?
C29 C28 N6 P3 109.8(3) . . . . ?
C36 C35 N7 P4 93.8(3) . . . . ?
C37 C35 N7 P4 -142.1(3) . . . . ?
C39 C38 N8 P4 -133.6(3) . . . . ?
C40 C38 N8 P4 102.8(3) . . . . ?
Er1 O1 P1 N1 120.9(2) . . . . ?
Er1 O1 P1 N2 1.3(3) . . . . ?
Er1 O1 P1 C1 -119.8(3) . . . . ?
C5 N1 P1 O1 -50.3(3) . . . . ?
C5 N1 P1 N2 68.7(3) . . . . ?
C5 N1 P1 C1 -171.0(3) . . . . ?
C8 N2 P1 O1 153.8(3) . . . . ?
C8 N2 P1 N1 28.7(3) . . . . ?
C8 N2 P1 C1 -87.5(3) . . . . ?
C2 C1 P1 O1 175.3(2) . . . . ?
C4 C1 P1 O1 -61.9(2) . . . . ?
C3 C1 P1 O1 56.3(3) . . . . ?
C2 C1 P1 N1 -59.2(3) . . . . ?
C4 C1 P1 N1 63.5(3) . . . . ?
C3 C1 P1 N1 -178.3(2) . . . . ?
C2 C1 P1 N2 57.9(3) . . . . ?
C4 C1 P1 N2 -179.3(2) . . . . ?
C3 C1 P1 N2 -61.1(3) . . . . ?
Er1 O2 P2 N4 123.2(3) . . . . ?
Er1 O2 P2 N3 4.0(3) . . . . ?
Er1 O2 P2 C11 -117.8(3) . . . . ?
C18 N4 P2 O2 -49.6(3) . . . . ?
C18 N4 P2 N3 69.1(3) . . . . ?
C18 N4 P2 C11 -169.5(3) . . . . ?
C15 N3 P2 O2 158.0(3) . . . . ?
C15 N3 P2 N4 33.0(3) . . . . ?
C15 N3 P2 C11 -83.8(3) . . . . ?
C14 C11 P2 O2 178.3(2) . . . . ?
C12 C11 P2 O2 -59.8(3) . . . . ?
C13 C11 P2 O2 58.9(3) . . . . ?
C14 C11 P2 N4 -56.3(3) . . . . ?
C12 C11 P2 N4 65.5(3) . . . . ?
C13 C11 P2 N4 -175.8(2) . . . . ?
C14 C11 P2 N3 61.1(3) . . . . ?
C12 C11 P2 N3 -177.0(2) . . . . ?
C13 C11 P2 N3 -58.4(3) . . . . ?
C28 N6 P3 O3 -55.6(3) . . . . ?
C28 N6 P3 N5 64.5(3) . . . . ?
C28 N6 P3 C21 -177.9(3) . . . . ?
C25 N5 P3 O3 -28.8(3) . . . . ?
C25 N5 P3 N6 -154.3(3) . . . . ?
C25 N5 P3 C21 91.5(3) . . . . ?
C22 C21 P3 O3 -53.7(3) . . . . ?
C23 C21 P3 O3 -176.7(2) . . . . ?
C24 C21 P3 O3 64.0(3) . . . . ?
C22 C21 P3 N6 73.3(3) . . . . ?
C23 C21 P3 N6 -49.8(3) . . . . ?
C24 C21 P3 N6 -169.0(3) . . . . ?
C22 C21 P3 N5 -173.3(2) . . . . ?
C23 C21 P3 N5 63.6(3) . . . . ?
C24 C21 P3 N5 -55.6(3) . . . . ?
C35 N7 P4 O4 -48.0(3) . . . . ?
C35 N7 P4 N8 72.9(3) . . . . ?
C35 N7 P4 C31 -169.3(3) . . . . ?
C38 N8 P4 O4 -30.1(3) . . . . ?
C38 N8 P4 N7 -155.9(3) . . . . ?
C38 N8 P4 C31 90.5(3) . . . . ?
C33 C31 P4 O4 -57.5(3) . . . . ?
C34 C31 P4 O4 -179.6(2) . . . . ?
C32 C31 P4 O4 61.3(3) . . . . ?
C33 C31 P4 N7 68.4(3) . . . . ?
C34 C31 P4 N7 -53.7(3) . . . . ?
C32 C31 P4 N7 -172.8(2) . . . . ?
C33 C31 P4 N8 -177.9(2) . . . . ?
C34 C31 P4 N8 60.0(3) . . . . ?
C32 C31 P4 N8 -59.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7D I2 0.815(19) 2.66(2) 3.467(2) 169(4) .
O7 H7E O3 0.75(5) 1.88(5) 2.610(3) 165(5) 1_455
O9 H9D I3 0.76(4) 2.71(4) 3.453(3) 167(4) 1_565
O9 H9E I1 0.72(5) 2.65(5) 3.360(2) 173(5) .
O8 H8A I1 0.815(18) 2.63(2) 3.439(2) 170(4) .
O8 H8B I2 0.816(19) 2.66(2) 3.472(2) 171(4) .
O6 H6D O4 0.815(19) 1.90(2) 2.683(3) 162(4) 1_565
O6 H6E O3 0.89(5) 1.79(5) 2.652(3) 164(4) 1_455
O5 H5A O4 0.82(5) 1.81(5) 2.595(3) 160(4) 1_565
O5 H5B I3 0.80(4) 2.70(4) 3.472(2) 164(4) 1_565
O10 H10D I3 0.85(5) 3.02(5) 3.872(3) 176(4) .
O10 H10E I1 0.96(6) 2.70(6) 3.641(4) 166(5) 1_545

_refine_diff_density_max         1.426
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_SKG900
_database_code_depnum_ccdc_archive 'CCDC 1429573'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2016-04-13 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         
'C20 H60 N4 O7 P2 Y, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 I3 N8 O10 P4 Y'
_chemical_formula_weight         1458.87

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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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           2
_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'
'-x, -y, -z'

_cell_length_a                   13.7506(13)
_cell_length_b                   14.727(2)
_cell_length_c                   20.641(2)
_cell_angle_alpha                92.293(14)
_cell_angle_beta                 108.245(10)
_cell_angle_gamma                114.902(8)
_cell_volume                     3528.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7602
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      31.5

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.275
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            27431
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             12633
_reflns_number_gt                11860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+5.0308P] 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_number_reflns         12633
_refine_ls_number_parameters     636
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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 1.0081(3) 0.6930(2) 0.47681(16) 0.0279(7) Uani 1 1 d . . . . .
C2 C 0.9904(3) 0.6358(3) 0.53608(18) 0.0380(8) Uani 1 1 d . . . . .
H2A H 0.9784 0.6754 0.5694 0.057 Uiso 1 1 calc R U . . .
H2B H 1.0586 0.6267 0.5597 0.057 Uiso 1 1 calc R U . . .
H2C H 0.9228 0.5688 0.5168 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0300(3) 0.6320(3) 0.42548(18) 0.0370(8) Uani 1 1 d . . . . .
H3A H 0.9638 0.5641 0.4064 0.055 Uiso 1 1 calc R U . . .
H3B H 1.0993 0.6249 0.4499 0.055 Uiso 1 1 calc R U . . .
H3C H 1.0407 0.6681 0.3875 0.055 Uiso 1 1 calc R U . . .
C4 C 1.1123(3) 0.8004(3) 0.50623(19) 0.0380(8) Uani 1 1 d . . . . .
H4A H 1.1219 0.8363 0.4680 0.057 Uiso 1 1 calc R U . . .
H4B H 1.1820 0.7936 0.5301 0.057 Uiso 1 1 calc R U . . .
H4C H 1.0990 0.8392 0.5392 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6843(3) 0.5308(3) 0.42657(17) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.7127 0.5664 0.4759 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6768(3) 0.4242(3) 0.4270(2) 0.0398(9) Uani 1 1 d . . . . .
H6A H 0.6471 0.3874 0.3790 0.060 Uiso 1 1 calc R U . . .
H6B H 0.6250 0.3866 0.4506 0.060 Uiso 1 1 calc R U . . .
H6C H 0.7536 0.4304 0.4516 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5659(3) 0.5226(3) 0.3890(2) 0.0449(9) Uani 1 1 d . . . . .
H7A H 0.5721 0.5913 0.3876 0.067 Uiso 1 1 calc R U . . .
H7B H 0.5148 0.4876 0.4137 0.067 Uiso 1 1 calc R U . . .
H7C H 0.5343 0.4838 0.3414 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7685(3) 0.8027(3) 0.46194(18) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.7154 0.7665 0.4132 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6978(4) 0.7767(3) 0.5085(2) 0.0460(10) Uani 1 1 d . . . . .
H9A H 0.6622 0.7028 0.5062 0.069 Uiso 1 1 calc R U . . .
H9B H 0.6377 0.7987 0.4927 0.069 Uiso 1 1 calc R U . . .
H9C H 0.7481 0.8120 0.5566 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8251(4) 0.9169(3) 0.4627(2) 0.0489(10) Uani 1 1 d . . . . .
H10A H 0.8746 0.9543 0.5105 0.073 Uiso 1 1 calc R U . . .
H10B H 0.7656 0.9391 0.4447 0.073 Uiso 1 1 calc R U . . .
H10C H 0.8717 0.9307 0.4333 0.073 Uiso 1 1 calc R U . . .
C11 C 0.8342(3) 0.7431(2) 0.02382(16) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.7812(4) 0.6256(3) 0.0066(2) 0.0425(9) Uani 1 1 d . . . . .
H12A H 0.7861 0.5992 0.0497 0.064 Uiso 1 1 calc R U . . .
H12B H 0.8236 0.6058 -0.0166 0.064 Uiso 1 1 calc R U . . .
H12C H 0.7004 0.5971 -0.0242 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9629(3) 0.7894(3) 0.07040(18) 0.0393(9) Uani 1 1 d . . . . .
H13A H 0.9953 0.8639 0.0820 0.059 Uiso 1 1 calc R U . . .
H13B H 1.0043 0.7714 0.0454 0.059 Uiso 1 1 calc R U . . .
H13C H 0.9708 0.7623 0.1133 0.059 Uiso 1 1 calc R U . . .
C14 C 0.8213(3) 0.7847(3) -0.04316(16) 0.0311(7) Uani 1 1 d . . . . .
H14A H 0.7398 0.7538 -0.0730 0.047 Uiso 1 1 calc R U . . .
H14B H 0.8642 0.7680 -0.0676 0.047 Uiso 1 1 calc R U . . .
H14C H 0.8518 0.8590 -0.0319 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7878(3) 0.9730(2) 0.05826(17) 0.0292(7) Uani 1 1 d . . . . .
H15 H 0.7276 0.9328 0.0118 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7390(4) 1.0247(3) 0.0952(2) 0.0442(9) Uani 1 1 d . . . . .
H16A H 0.6719 0.9726 0.1024 0.066 Uiso 1 1 calc R U . . .
H16B H 0.7157 1.0689 0.0666 0.066 Uiso 1 1 calc R U . . .
H16C H 0.7978 1.0659 0.1403 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8930(3) 1.0536(3) 0.0467(2) 0.0454(10) Uani 1 1 d . . . . .
H17A H 0.9516 1.0956 0.0917 0.068 Uiso 1 1 calc R U . . .
H17B H 0.8700 1.0972 0.0174 0.068 Uiso 1 1 calc R U . . .
H17C H 0.9246 1.0196 0.0236 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5393(3) 0.7332(3) 0.04743(18) 0.0335(8) Uani 1 1 d . . . . .
H18 H 0.5763 0.7768 0.0951 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4637(3) 0.6247(3) 0.0515(2) 0.0516(11) Uani 1 1 d . . . . .
H19A H 0.4251 0.5813 0.0049 0.077 Uiso 1 1 calc R U . . .
H19B H 0.4058 0.6244 0.0698 0.077 Uiso 1 1 calc R U . . .
H19C H 0.5114 0.5983 0.0824 0.077 Uiso 1 1 calc R U . . .
C20 C 0.4686(3) 0.7770(3) -0.0012(2) 0.0442(9) Uani 1 1 d . . . . .
H20A H 0.5189 0.8480 -0.0010 0.066 Uiso 1 1 calc R U . . .
H20B H 0.4077 0.7745 0.0148 0.066 Uiso 1 1 calc R U . . .
H20C H 0.4340 0.7365 -0.0485 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3970(3) -0.0204(3) 0.36451(18) 0.0377(8) Uani 1 1 d . . . . .
C22 C 0.3643(4) -0.1294(3) 0.3779(2) 0.0522(11) Uani 1 1 d . . . . .
H22A H 0.2818 -0.1647 0.3695 0.078 Uiso 1 1 calc R U . . .
H22B H 0.4083 -0.1264 0.4262 0.078 Uiso 1 1 calc R U . . .
H22C H 0.3819 -0.1665 0.3464 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3658(4) 0.0358(3) 0.4134(2) 0.0517(11) Uani 1 1 d . . . . .
H23A H 0.3883 0.1062 0.4065 0.078 Uiso 1 1 calc R U . . .
H23B H 0.4067 0.0364 0.4619 0.078 Uiso 1 1 calc R U . . .
H23C H 0.2826 0.0004 0.4029 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5257(4) 0.0385(4) 0.3769(2) 0.0550(11) Uani 1 1 d . . . . .
H24A H 0.5460 -0.0003 0.3485 0.082 Uiso 1 1 calc R U . . .
H24B H 0.5709 0.0481 0.4262 0.082 Uiso 1 1 calc R U . . .
H24C H 0.5423 0.1053 0.3640 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3089(3) -0.0832(3) 0.14821(18) 0.0350(8) Uani 1 1 d . . . . .
H25 H 0.2505 -0.0569 0.1355 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2485(4) -0.1966(3) 0.1169(2) 0.0523(11) Uani 1 1 d . . . . .
H26A H 0.3043 -0.2239 0.1293 0.078 Uiso 1 1 calc R U . . .
H26B H 0.2146 -0.2069 0.0661 0.078 Uiso 1 1 calc R U . . .
H26C H 0.1876 -0.2322 0.1351 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4024(4) -0.0237(4) 0.1202(2) 0.0747(17) Uani 1 1 d . . . . .
H27A H 0.4303 0.0497 0.1350 0.112 Uiso 1 1 calc R U . . .
H27B H 0.3708 -0.0420 0.0692 0.112 Uiso 1 1 calc R U . . .
H27C H 0.4663 -0.0406 0.1383 0.112 Uiso 1 1 calc R U . . .
C28 C 0.2628(3) 0.1394(3) 0.27237(18) 0.0322(8) Uani 1 1 d . . . . .
H28 H 0.2200 0.1028 0.3021 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1756(4) 0.1323(4) 0.2033(2) 0.0583(12) Uani 1 1 d . . . . .
H29A H 0.2159 0.1685 0.1735 0.087 Uiso 1 1 calc R U . . .
H29B H 0.1287 0.1634 0.2112 0.087 Uiso 1 1 calc R U . . .
H29C H 0.1258 0.0603 0.1804 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3439(4) 0.2493(3) 0.3110(2) 0.0556(12) Uani 1 1 d . . . . .
H30A H 0.3998 0.2500 0.3546 0.083 Uiso 1 1 calc R U . . .
H30B H 0.2994 0.2814 0.3212 0.083 Uiso 1 1 calc R U . . .
H30C H 0.3848 0.2872 0.2819 0.083 Uiso 1 1 calc R U . . .
C31 C 0.9780(3) 0.4306(3) 0.12529(17) 0.0320(8) Uani 1 1 d . . . . .
C32 C 0.8530(3) 0.4034(3) 0.08032(19) 0.0449(10) Uani 1 1 d . . . . .
H32A H 0.8008 0.3379 0.0873 0.067 Uiso 1 1 calc R U . . .
H32B H 0.8443 0.3982 0.0311 0.067 Uiso 1 1 calc R U . . .
H32C H 0.8344 0.4569 0.0938 0.067 Uiso 1 1 calc R U . . .
C33 C 1.0603(4) 0.5318(3) 0.1130(2) 0.0481(10) Uani 1 1 d . . . . .
H33A H 1.0406 0.5856 0.1242 0.072 Uiso 1 1 calc R U . . .
H33B H 1.0531 0.5242 0.0641 0.072 Uiso 1 1 calc R U . . .
H33C H 1.1396 0.5501 0.1429 0.072 Uiso 1 1 calc R U . . .
C34 C 1.0052(4) 0.3441(3) 0.1068(2) 0.0480(10) Uani 1 1 d . . . . .
H34A H 1.0865 0.3637 0.1326 0.072 Uiso 1 1 calc R U . . .
H34B H 0.9894 0.3315 0.0567 0.072 Uiso 1 1 calc R U . . .
H34C H 0.9569 0.2817 0.1191 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7833(3) 0.3159(2) 0.22649(17) 0.0265(7) Uani 1 1 d . . . . .
H35 H 0.7595 0.3627 0.1995 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6995(3) 0.2066(3) 0.1874(2) 0.0410(9) Uani 1 1 d . . . . .
H36A H 0.7046 0.1970 0.1416 0.061 Uiso 1 1 calc R U . . .
H36B H 0.6209 0.1934 0.1817 0.061 Uiso 1 1 calc R U . . .
H36C H 0.7190 0.1589 0.2139 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7764(3) 0.3318(3) 0.29769(18) 0.0409(9) Uani 1 1 d . . . . .
H37A H 0.7964 0.2848 0.3246 0.061 Uiso 1 1 calc R U . . .
H37B H 0.6979 0.3187 0.2922 0.061 Uiso 1 1 calc R U . . .
H37C H 0.8303 0.4024 0.3223 0.061 Uiso 1 1 calc R U . . .
C38 C 1.1716(3) 0.4918(3) 0.33730(17) 0.0307(7) Uani 1 1 d . . . . .
H38 H 1.1084 0.4731 0.3562 0.037 Uiso 1 1 calc R U . . .
C39 C 1.2389(3) 0.4339(3) 0.3659(2) 0.0441(9) Uani 1 1 d . . . . .
H39A H 1.1860 0.3608 0.3560 0.066 Uiso 1 1 calc R U . . .
H39B H 1.2788 0.4584 0.4163 0.066 Uiso 1 1 calc R U . . .
H39C H 1.2954 0.4451 0.3437 0.066 Uiso 1 1 calc R U . . .
C40 C 1.2465(4) 0.6069(3) 0.3588(2) 0.0462(10) Uani 1 1 d . . . . .
H40A H 1.3099 0.6266 0.3415 0.069 Uiso 1 1 calc R U . . .
H40B H 1.2780 0.6268 0.4097 0.069 Uiso 1 1 calc R U . . .
H40C H 1.2001 0.6415 0.3391 0.069 Uiso 1 1 calc R U . . .
I1 I 0.51281(2) 0.39049(2) 0.17267(2) 0.03304(6) Uani 1 1 d . . . . .
I2 I 0.97023(2) 1.12470(2) 0.31716(2) 0.03271(6) Uani 1 1 d . . . . .
I29 I 0.50129(2) 0.76674(2) 0.26425(2) 0.06103(10) Uani 1 1 d . . . . .
N1 N 0.7656(2) 0.5920(2) 0.39429(13) 0.0272(6) Uani 1 1 d . . . . .
H1 H 0.7856 0.5515 0.3753 0.033 Uiso 1 1 d R U . . .
N2 N 0.8557(2) 0.7648(2) 0.48337(13) 0.0278(6) Uani 1 1 d . . . . .
H2 H 0.9213 0.8137 0.5127 0.033 Uiso 1 1 d R U . . .
N3 N 0.6307(2) 0.7366(2) 0.02310(14) 0.0250(6) Uani 1 1 d . . . . .
N4 N 0.8167(2) 0.9026(2) 0.09884(13) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.8922 0.9289 0.1168 0.033 Uiso 1 1 d R U . . .
N5 N 1.1187(2) 0.4595(2) 0.26061(13) 0.0264(6) Uani 1 1 d . . . . .
H5C H 1.1679 0.4964 0.2419 0.032 Uiso 1 1 d R U . . .
N6 N 0.9013(2) 0.3415(2) 0.23163(15) 0.0293(6) Uani 1 1 d D . . . .
N7 N 0.3601(2) -0.0647(2) 0.22499(14) 0.0324(6) Uani 1 1 d . . . . .
H7 H 0.3696 -0.1176 0.2375 0.039 Uiso 1 1 d R U . . .
N8 N 0.3297(2) 0.0884(2) 0.26141(14) 0.0298(6) Uani 1 1 d . . . . .
H8C H 0.4036 0.1307 0.2817 0.036 Uiso 1 1 d R U . . .
O1 O 0.89849(19) 0.75292(16) 0.36685(10) 0.0253(5) Uani 1 1 d . . . . .
O2 O 0.78330(18) 0.73726(16) 0.14037(10) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.96549(19) 0.53202(16) 0.23315(12) 0.0294(5) Uani 1 1 d . . . . .
O4 O 0.18334(19) -0.08890(16) 0.26372(13) 0.0326(5) Uani 1 1 d . . . . .
O5 O 0.80082(14) 0.57221(10) 0.23916(11) 0.0263(5) Uani 1 1 d G . . . .
H5A H 0.7307 0.5236 0.2195 0.039 Uiso 1 1 d G U . . .
H5B H 0.8483 0.5521 0.2319 0.039 Uiso 1 1 d G U . . .
O6 O 1.00942(12) 0.72963(10) 0.25174(11) 0.0242(5) Uani 1 1 d G . . . .
H6D H 1.0755 0.7783 0.2546 0.036 Uiso 1 1 d G U . . .
H6E H 1.0086 0.6708 0.2439 0.036 Uiso 1 1 d G U . . .
O7 O 0.99326(16) 0.91064(9) 0.26409(12) 0.0307(5) Uani 1 1 d G . . . .
H7D H 0.9984 0.9669 0.2834 0.046 Uiso 1 1 d G U . . .
H7E H 1.0598 0.9215 0.2627 0.046 Uiso 1 1 d G U . . .
O8 O 0.7792(2) 0.86463(18) 0.26800(14) 0.0309(5) Uani 1 1 d D . . . .
O9 O 0.65487(15) 0.65067(15) 0.24066(11) 0.0273(5) Uani 1 1 d G . . . .
H9D H 0.6115 0.6758 0.2483 0.041 Uiso 1 1 d G U . . .
H9E H 0.6123 0.5874 0.2188 0.041 Uiso 1 1 d G U . . .
O10 O 0.31259(16) 0.4931(2) 0.20730(17) 0.0660(9) Uani 1 1 d G . . . .
H10D H 0.3463 0.4607 0.1949 0.099 Uiso 1 1 d G U . . .
H10E H 0.3601 0.5580 0.2208 0.099 Uiso 1 1 d G U . . .
P1 P 0.87946(7) 0.70373(6) 0.42776(4) 0.02253(17) Uani 1 1 d . . . . .
P2 P 0.76375(7) 0.77868(6) 0.07446(4) 0.02140(16) Uani 1 1 d . . . . .
P3 P 0.99105(7) 0.44621(6) 0.21641(4) 0.02297(17) Uani 1 1 d . . . . .
P4 P 0.30862(7) -0.02620(6) 0.27561(4) 0.02627(18) Uani 1 1 d . . . . .
Y1 Y 0.84837(2) 0.74656(2) 0.25360(2) 0.01780(7) Uani 1 1 d . . . . .
H3 H 0.608(3) 0.696(3) -0.011(2) 0.037(12) Uiso 1 1 d . . . . .
H6 H 0.929(3) 0.300(2) 0.2452(18) 0.039(11) Uiso 1 1 d D . . . .
H8A H 0.818(3) 0.9255(15) 0.2793(19) 0.039(11) Uiso 1 1 d D . . . .
H8B H 0.722(4) 0.853(3) 0.268(2) 0.039(13) Uiso 1 1 d . . . . .


_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 C2 1.537(4) . ?
C1 C3 1.541(4) . ?
C1 C4 1.546(5) . ?
C1 P1 1.818(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.474(4) . ?
C5 C7 1.517(5) . ?
C5 C6 1.530(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.482(4) . ?
C8 C9 1.521(5) . ?
C8 C10 1.524(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.524(4) . ?
C11 C12 1.543(5) . ?
C11 C13 1.546(4) . ?
C11 P2 1.822(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.464(4) . ?
C15 C16 1.522(5) . ?
C15 C17 1.533(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.476(4) . ?
C18 C19 1.519(5) . ?
C18 C20 1.528(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.534(6) . ?
C21 C22 1.536(5) . ?
C21 C23 1.547(5) . ?
C21 P4 1.832(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.479(4) . ?
C25 C26 1.519(5) . ?
C25 C27 1.520(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N8 1.470(4) . ?
C28 C29 1.515(5) . ?
C28 C30 1.523(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.534(5) . ?
C31 C34 1.536(5) . ?
C31 C32 1.539(5) . ?
C31 P3 1.828(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N6 1.469(4) . ?
C35 C37 1.518(5) . ?
C35 C36 1.524(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N5 1.479(4) . ?
C38 C39 1.515(5) . ?
C38 C40 1.521(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 P1 1.642(3) . ?
N1 H1 0.8799 . ?
N2 P1 1.623(3) . ?
N2 H2 0.8800 . ?
N3 P2 1.623(3) . ?
N3 H3 0.78(4) . ?
N4 P2 1.641(3) . ?
N4 H4 0.8801 . ?
N5 P3 1.626(3) . ?
N5 H5C 0.8800 . ?
N6 P3 1.637(3) . ?
N6 H6 0.850(18) . ?
N7 P4 1.633(3) . ?
N7 H7 0.8800 . ?
N8 P4 1.642(3) . ?
N8 H8C 0.8799 . ?
O1 P1 1.514(2) . ?
O1 Y1 2.206(2) . ?
O2 P2 1.507(2) . ?
O2 Y1 2.201(2) . ?
O3 P3 1.502(2) . ?
O4 P4 1.503(2) . ?
O5 Y1 2.3478(14) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8702 . ?
O6 Y1 2.3421(13) . ?
O6 H6D 0.8700 . ?
O6 H6E 0.8702 . ?
O7 Y1 2.3428(15) . ?
O7 H7D 0.8698 . ?
O7 H7E 0.8701 . ?
O8 Y1 2.355(2) . ?
O8 H8A 0.803(19) . ?
O8 H8B 0.74(4) . ?
O9 Y1 2.3465(18) . ?
O9 H9D 0.8699 . ?
O9 H9E 0.8698 . ?
O10 H10D 0.8704 . ?
O10 H10E 0.8703 . ?

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
C2 C1 C3 109.3(3) . . ?
C2 C1 C4 110.4(3) . . ?
C3 C1 C4 109.2(3) . . ?
C2 C1 P1 110.8(2) . . ?
C3 C1 P1 106.9(2) . . ?
C4 C1 P1 110.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C7 110.4(3) . . ?
N1 C5 C6 111.4(3) . . ?
C7 C5 C6 110.2(3) . . ?
N1 C5 H5 108.2 . . ?
C7 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 109.7(3) . . ?
N2 C8 C10 110.9(3) . . ?
C9 C8 C10 112.0(3) . . ?
N2 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 110.0(3) . . ?
C14 C11 C13 109.8(3) . . ?
C12 C11 C13 110.1(3) . . ?
C14 C11 P2 111.6(2) . . ?
C12 C11 P2 108.8(2) . . ?
C13 C11 P2 106.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 109.7(3) . . ?
N4 C15 C17 111.5(3) . . ?
C16 C15 C17 110.1(3) . . ?
N4 C15 H15 108.5 . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 110.6(3) . . ?
N3 C18 C20 109.4(3) . . ?
C19 C18 C20 111.3(3) . . ?
N3 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 111.6(3) . . ?
C24 C21 C23 110.0(3) . . ?
C22 C21 C23 108.5(3) . . ?
C24 C21 P4 111.1(3) . . ?
C22 C21 P4 109.3(3) . . ?
C23 C21 P4 106.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 111.0(3) . . ?
N7 C25 C27 109.2(3) . . ?
C26 C25 C27 111.7(4) . . ?
N7 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 109.9(3) . . ?
N8 C28 C30 109.8(3) . . ?
C29 C28 C30 112.5(3) . . ?
N8 C28 H28 108.2 . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 110.7(3) . . ?
C33 C31 C32 109.6(3) . . ?
C34 C31 C32 109.4(3) . . ?
C33 C31 P3 109.0(2) . . ?
C34 C31 P3 110.5(3) . . ?
C32 C31 P3 107.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C37 111.6(3) . . ?
N6 C35 C36 111.3(3) . . ?
C37 C35 C36 110.1(3) . . ?
N6 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 108.9(3) . . ?
N5 C38 C40 111.0(3) . . ?
C39 C38 C40 112.0(3) . . ?
N5 C38 H38 108.3 . . ?
C39 C38 H38 108.3 . . ?
C40 C38 H38 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 N1 P1 128.6(2) . . ?
C5 N1 H1 108.0 . . ?
P1 N1 H1 107.9 . . ?
C8 N2 P1 122.5(2) . . ?
C8 N2 H2 109.9 . . ?
P1 N2 H2 109.9 . . ?
C18 N3 P2 123.2(2) . . ?
C18 N3 H3 114(3) . . ?
P2 N3 H3 117(3) . . ?
C15 N4 P2 127.5(2) . . ?
C15 N4 H4 107.8 . . ?
P2 N4 H4 108.2 . . ?
C38 N5 P3 122.5(2) . . ?
C38 N5 H5C 109.6 . . ?
P3 N5 H5C 109.8 . . ?
C35 N6 P3 126.1(2) . . ?
C35 N6 H6 119(3) . . ?
P3 N6 H6 115(3) . . ?
C25 N7 P4 122.6(2) . . ?
C25 N7 H7 109.3 . . ?
P4 N7 H7 109.8 . . ?
C28 N8 P4 125.0(2) . . ?
C28 N8 H8C 109.0 . . ?
P4 N8 H8C 108.6 . . ?
P1 O1 Y1 150.05(13) . . ?
P2 O2 Y1 155.71(14) . . ?
Y1 O5 H5A 123.5 . . ?
Y1 O5 H5B 119.8 . . ?
H5A O5 H5B 109.4 . . ?
Y1 O6 H6D 127.1 . . ?
Y1 O6 H6E 123.2 . . ?
H6D O6 H6E 109.5 . . ?
Y1 O7 H7D 124.8 . . ?
Y1 O7 H7E 122.5 . . ?
H7D O7 H7E 109.5 . . ?
Y1 O8 H8A 125(3) . . ?
Y1 O8 H8B 127(3) . . ?
H8A O8 H8B 107(4) . . ?
Y1 O9 H9D 125.2 . . ?
Y1 O9 H9E 124.0 . . ?
H9D O9 H9E 109.5 . . ?
H10D O10 H10E 109.4 . . ?
O1 P1 N2 116.25(13) . . ?
O1 P1 N1 106.26(13) . . ?
N2 P1 N1 107.50(15) . . ?
O1 P1 C1 108.43(14) . . ?
N2 P1 C1 105.96(14) . . ?
N1 P1 C1 112.61(15) . . ?
O2 P2 N3 116.21(13) . . ?
O2 P2 N4 106.26(13) . . ?
N3 P2 N4 107.04(14) . . ?
O2 P2 C11 108.16(13) . . ?
N3 P2 C11 106.01(15) . . ?
N4 P2 C11 113.39(15) . . ?
O3 P3 N5 116.72(14) . . ?
O3 P3 N6 109.13(14) . . ?
N5 P3 N6 105.36(14) . . ?
O3 P3 C31 109.26(15) . . ?
N5 P3 C31 105.26(15) . . ?
N6 P3 C31 111.01(16) . . ?
O4 P4 N7 117.39(14) . . ?
O4 P4 N8 108.42(14) . . ?
N7 P4 N8 104.10(15) . . ?
O4 P4 C21 109.91(16) . . ?
N7 P4 C21 105.61(16) . . ?
N8 P4 C21 111.30(16) . . ?
O2 Y1 O1 175.02(8) . . ?
O2 Y1 O6 92.64(8) . . ?
O1 Y1 O6 92.12(8) . . ?
O2 Y1 O7 88.32(8) . . ?
O1 Y1 O7 94.51(8) . . ?
O6 Y1 O7 72.6 . . ?
O2 Y1 O9 86.03(8) . . ?
O1 Y1 O9 89.31(8) . . ?
O6 Y1 O9 142.23(6) . . ?
O7 Y1 O9 144.84(7) . . ?
O2 Y1 O5 91.95(8) . . ?
O1 Y1 O5 88.15(8) . . ?
O6 Y1 O5 71.8 . . ?
O7 Y1 O5 144.38(6) . . ?
O9 Y1 O5 70.57(7) . . ?
O2 Y1 O8 89.23(9) . . ?
O1 Y1 O8 87.76(8) . . ?
O6 Y1 O8 144.40(8) . . ?
O7 Y1 O8 71.88(8) . . ?
O9 Y1 O8 73.37(9) . . ?
O5 Y1 O8 143.74(8) . . ?

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
C7 C5 N1 P1 114.2(3) . . . . ?
C6 C5 N1 P1 -123.0(3) . . . . ?
C9 C8 N2 P1 134.5(3) . . . . ?
C10 C8 N2 P1 -101.3(3) . . . . ?
C19 C18 N3 P2 -103.8(3) . . . . ?
C20 C18 N3 P2 133.2(3) . . . . ?
C16 C15 N4 P2 119.4(3) . . . . ?
C17 C15 N4 P2 -118.4(3) . . . . ?
C39 C38 N5 P3 142.5(3) . . . . ?
C40 C38 N5 P3 -93.7(3) . . . . ?
C37 C35 N6 P3 -102.4(3) . . . . ?
C36 C35 N6 P3 134.1(3) . . . . ?
C26 C25 N7 P4 -109.2(3) . . . . ?
C27 C25 N7 P4 127.3(4) . . . . ?
C29 C28 N8 P4 -101.6(3) . . . . ?
C30 C28 N8 P4 134.1(3) . . . . ?
Y1 O1 P1 N2 -121.0(3) . . . . ?
Y1 O1 P1 N1 -1.4(3) . . . . ?
Y1 O1 P1 C1 119.9(3) . . . . ?
C8 N2 P1 O1 50.0(3) . . . . ?
C8 N2 P1 N1 -68.8(3) . . . . ?
C8 N2 P1 C1 170.6(3) . . . . ?
C5 N1 P1 O1 -154.5(3) . . . . ?
C5 N1 P1 N2 -29.4(3) . . . . ?
C5 N1 P1 C1 86.9(3) . . . . ?
C2 C1 P1 O1 -175.5(2) . . . . ?
C3 C1 P1 O1 -56.4(3) . . . . ?
C4 C1 P1 O1 62.1(3) . . . . ?
C2 C1 P1 N2 59.1(3) . . . . ?
C3 C1 P1 N2 178.1(2) . . . . ?
C4 C1 P1 N2 -63.4(3) . . . . ?
C2 C1 P1 N1 -58.2(3) . . . . ?
C3 C1 P1 N1 60.9(3) . . . . ?
C4 C1 P1 N1 179.4(2) . . . . ?
Y1 O2 P2 N3 -123.3(3) . . . . ?
Y1 O2 P2 N4 -4.4(4) . . . . ?
Y1 O2 P2 C11 117.7(3) . . . . ?
C18 N3 P2 O2 48.5(3) . . . . ?
C18 N3 P2 N4 -70.0(3) . . . . ?
C18 N3 P2 C11 168.7(3) . . . . ?
C15 N4 P2 O2 -158.2(3) . . . . ?
C15 N4 P2 N3 -33.4(3) . . . . ?
C15 N4 P2 C11 83.1(3) . . . . ?
C14 C11 P2 O2 -178.4(2) . . . . ?
C12 C11 P2 O2 60.0(3) . . . . ?
C13 C11 P2 O2 -58.7(2) . . . . ?
C14 C11 P2 N3 56.3(3) . . . . ?
C12 C11 P2 N3 -65.3(3) . . . . ?
C13 C11 P2 N3 176.1(2) . . . . ?
C14 C11 P2 N4 -60.9(3) . . . . ?
C12 C11 P2 N4 177.6(2) . . . . ?
C13 C11 P2 N4 58.9(3) . . . . ?
C38 N5 P3 O3 47.8(3) . . . . ?
C38 N5 P3 N6 -73.4(3) . . . . ?
C38 N5 P3 C31 169.1(2) . . . . ?
C35 N6 P3 O3 29.6(3) . . . . ?
C35 N6 P3 N5 155.7(3) . . . . ?
C35 N6 P3 C31 -90.9(3) . . . . ?
C33 C31 P3 O3 57.4(3) . . . . ?
C34 C31 P3 O3 179.3(2) . . . . ?
C32 C31 P3 O3 -61.3(3) . . . . ?
C33 C31 P3 N5 -68.7(3) . . . . ?
C34 C31 P3 N5 53.2(3) . . . . ?
C32 C31 P3 N5 172.6(2) . . . . ?
C33 C31 P3 N6 177.8(2) . . . . ?
C34 C31 P3 N6 -60.3(3) . . . . ?
C32 C31 P3 N6 59.1(3) . . . . ?
C25 N7 P4 O4 54.7(3) . . . . ?
C25 N7 P4 N8 -65.1(3) . . . . ?
C25 N7 P4 C21 177.6(3) . . . . ?
C28 N8 P4 O4 29.8(3) . . . . ?
C28 N8 P4 N7 155.5(3) . . . . ?
C28 N8 P4 C21 -91.2(3) . . . . ?
C24 C21 P4 O4 177.0(3) . . . . ?
C22 C21 P4 O4 53.5(3) . . . . ?
C23 C21 P4 O4 -63.4(3) . . . . ?
C24 C21 P4 N7 49.5(3) . . . . ?
C22 C21 P4 N7 -74.1(3) . . . . ?
C23 C21 P4 N7 169.1(3) . . . . ?
C24 C21 P4 N8 -62.9(3) . . . . ?
C22 C21 P4 N8 173.6(3) . . . . ?
C23 C21 P4 N8 56.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A I1 0.87 2.62 3.4796(16) 171.9 .
O5 H5B O3 0.87 1.75 2.606(3) 167.7 .
O10 H10D I1 0.87 3.02 3.876(3) 167.0 .
O10 H10E I29 0.87 2.77 3.642(3) 176.7 .
O6 H6D O4 0.87 1.85 2.668(3) 156.4 1_665
O6 H6E O3 0.87 1.85 2.696(2) 162.1 .
O7 H7D I2 0.87 2.61 3.4670(15) 166.8 .
O7 H7E O4 0.87 1.76 2.613(3) 165.2 1_665
O9 H9D I29 0.87 2.49 3.352(2) 172.6 .
O9 H9E I1 0.87 2.61 3.466(2) 168.7 .
N2 H2 I2 0.88 3.27 3.917(3) 132.0 2_776
N7 H7 I29 0.88 2.92 3.718(3) 151.8 1_545
C14 H14A I1 0.98 3.13 4.085(3) 166.6 2_665
C22 H22C I29 0.98 3.08 4.037(4) 164.6 1_545
C30 H30C I1 0.98 3.32 4.292(4) 173.6 .
C26 H26A I29 0.98 3.28 4.089(4) 141.4 1_545
N3 H3 I1 0.78(4) 3.16(4) 3.875(3) 154(3) 2_665
O8 H8A I2 0.803(19) 2.69(2) 3.485(3) 173(4) .
O8 H8B I29 0.74(4) 2.72(4) 3.443(3) 167(4) .
N6 H6 I2 0.850(18) 3.20(2) 4.020(3) 162(3) 1_545

_refine_diff_density_max         1.294
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.073

