# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1451541'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2017-11-24 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 Ho N4 O7 P2, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 Ho I3 N8 O10 P4'
_chemical_formula_weight         1534.88

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'
Ho Ho -0.2175 4.6783 '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                   13.7114(12)
_cell_length_b                   14.6838(14)
_cell_length_c                   20.570(3)
_cell_angle_alpha                92.207(11)
_cell_angle_beta                 108.127(10)
_cell_angle_gamma                115.1480(10)
_cell_volume                     3492.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7649
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      31.6

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.597
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.816
_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            37508
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         31.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             19931
_reflns_number_gt                17900
_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)+(0.0211P)²+9.4755P] 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         19931
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_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 0.8344(3) 0.2426(3) 0.52398(19) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.7808(4) 0.1253(3) 0.5064(3) 0.0410(10) Uani 1 1 d . . . . .
H2A H 0.6997 0.0970 0.4756 0.061 Uiso 1 1 calc R U . . .
H2B H 0.7854 0.0984 0.5496 0.061 Uiso 1 1 calc R U . . .
H2C H 0.8231 0.1056 0.4830 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9629(3) 0.2892(4) 0.5704(2) 0.0372(10) Uani 1 1 d . . . . .
H3A H 0.9705 0.2639 0.6142 0.056 Uiso 1 1 calc R U . . .
H3B H 0.9961 0.3642 0.5805 0.056 Uiso 1 1 calc R U . . .
H3C H 1.0041 0.2692 0.5461 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8210(3) 0.2843(3) 0.45669(19) 0.0287(8) Uani 1 1 d . . . . .
H4A H 0.8541 0.3593 0.4680 0.043 Uiso 1 1 calc R U . . .
H4B H 0.7388 0.2550 0.4278 0.043 Uiso 1 1 calc R U . . .
H4C H 0.8614 0.2656 0.4311 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7886(3) 0.4736(3) 0.5584(2) 0.0282(8) Uani 1 1 d . . . . .
H5 H 0.7278 0.4337 0.5119 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7404(4) 0.5248(4) 0.5958(2) 0.0419(10) Uani 1 1 d . . . . .
H6A H 0.8000 0.5666 0.6408 0.063 Uiso 1 1 calc R U . . .
H6B H 0.6736 0.4723 0.6036 0.063 Uiso 1 1 calc R U . . .
H6C H 0.7163 0.5688 0.5672 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8934(4) 0.5532(3) 0.5468(3) 0.0438(11) Uani 1 1 d . . . . .
H7A H 0.9224 0.5188 0.5216 0.066 Uiso 1 1 calc R U . . .
H7B H 0.9539 0.5931 0.5920 0.066 Uiso 1 1 calc R U . . .
H7C H 0.8717 0.5992 0.5193 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5395(3) 0.2337(3) 0.5472(2) 0.0319(9) Uani 1 1 d . . . . .
H8 H 0.5771 0.2777 0.5949 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4645(4) 0.1248(4) 0.5520(3) 0.0497(13) Uani 1 1 d . . . . .
H9A H 0.5129 0.0990 0.5830 0.075 Uiso 1 1 calc R U . . .
H9B H 0.4254 0.0809 0.5054 0.075 Uiso 1 1 calc R U . . .
H9C H 0.4067 0.1242 0.5707 0.075 Uiso 1 1 calc R U . . .
C10 C 0.4691(4) 0.2775(4) 0.4989(2) 0.0414(10) Uani 1 1 d . . . . .
H10A H 0.4312 0.2351 0.4519 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5204 0.3478 0.4974 0.062 Uiso 1 1 calc R U . . .
H10C H 0.4104 0.2780 0.5164 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0086(3) 0.1932(3) 0.97701(19) 0.0253(7) Uani 1 1 d . . . . .
C12 C 1.0311(4) 0.1326(4) 0.9258(2) 0.0366(9) Uani 1 1 d . . . . .
H12A H 1.0422 0.1692 0.8877 0.055 Uiso 1 1 calc R U . . .
H12B H 0.9649 0.0643 0.9066 0.055 Uiso 1 1 calc R U . . .
H12C H 1.1007 0.1259 0.9504 0.055 Uiso 1 1 calc R U . . .
C13 C 1.1121(3) 0.3001(3) 1.0064(2) 0.0363(9) Uani 1 1 d . . . . .
H13A H 1.0991 0.3384 1.0401 0.054 Uiso 1 1 calc R U . . .
H13B H 1.1213 0.3369 0.9682 0.054 Uiso 1 1 calc R U . . .
H13C H 1.1823 0.2935 1.0297 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9904(4) 0.1360(3) 1.0363(2) 0.0344(9) Uani 1 1 d . . . . .
H14A H 0.9183 0.0715 1.0178 0.052 Uiso 1 1 calc R U . . .
H14B H 0.9858 0.1788 1.0719 0.052 Uiso 1 1 calc R U . . .
H14C H 1.0553 0.1211 1.0573 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7684(3) 0.3025(3) 0.9617(2) 0.0302(8) Uani 1 1 d . . . . .
H15 H 0.7148 0.2659 0.9129 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8250(5) 0.4167(4) 0.9625(3) 0.0474(12) Uani 1 1 d . . . . .
H16A H 0.8705 0.4308 0.9323 0.071 Uiso 1 1 calc R U . . .
H16B H 0.8758 0.4541 1.0103 0.071 Uiso 1 1 calc R U . . .
H16C H 0.7653 0.4391 0.9455 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6987(4) 0.2771(4) 1.0088(3) 0.0448(11) Uani 1 1 d . . . . .
H17A H 0.7496 0.3137 1.0567 0.067 Uiso 1 1 calc R U . . .
H17B H 0.6637 0.2030 1.0074 0.067 Uiso 1 1 calc R U . . .
H17C H 0.6377 0.2982 0.9927 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6853(3) 0.0314(3) 0.9266(2) 0.0289(8) Uani 1 1 d . . . . .
H18 H 0.7138 0.0672 0.9760 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6771(4) -0.0751(3) 0.9271(2) 0.0382(10) Uani 1 1 d . . . . .
H19A H 0.7542 -0.0691 0.9507 0.057 Uiso 1 1 calc R U . . .
H19B H 0.6452 -0.1129 0.8790 0.057 Uiso 1 1 calc R U . . .
H19C H 0.6264 -0.1121 0.9519 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5660(4) 0.0233(4) 0.8886(2) 0.0408(10) Uani 1 1 d . . . . .
H20A H 0.5365 -0.0117 0.8400 0.061 Uiso 1 1 calc R U . . .
H20B H 0.5719 0.0923 0.8899 0.061 Uiso 1 1 calc R U . . .
H20C H 0.5131 -0.0159 0.9116 0.061 Uiso 1 1 calc R U . . .
C21 C 0.0217(3) 0.0692(3) 0.3747(2) 0.0299(8) Uani 1 1 d . . . . .
C22 C -0.0605(4) -0.0321(4) 0.3869(2) 0.0457(12) Uani 1 1 d . . . . .
H22A H -0.1404 -0.0489 0.3588 0.068 Uiso 1 1 calc R U . . .
H22B H -0.0506 -0.0258 0.4364 0.068 Uiso 1 1 calc R U . . .
H22C H -0.0435 -0.0868 0.3733 0.068 Uiso 1 1 calc R U . . .
C23 C -0.0047(4) 0.1563(4) 0.3933(2) 0.0454(12) Uani 1 1 d . . . . .
H23A H 0.0444 0.2189 0.3810 0.068 Uiso 1 1 calc R U . . .
H23B H 0.0108 0.1687 0.4435 0.068 Uiso 1 1 calc R U . . .
H23C H -0.0861 0.1369 0.3673 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1473(4) 0.0968(4) 0.4199(2) 0.0414(10) Uani 1 1 d . . . . .
H24A H 0.1660 0.0432 0.4064 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1559 0.1022 0.4692 0.062 Uiso 1 1 calc R U . . .
H24C H 0.1998 0.1627 0.4127 0.062 Uiso 1 1 calc R U . . .
C25 C -0.1714(3) 0.0083(3) 0.1629(2) 0.0280(8) Uani 1 1 d . . . . .
H25 H -0.1080 0.0274 0.1439 0.034 Uiso 1 1 calc R U . . .
C26 C -0.2392(4) 0.0657(4) 0.1340(2) 0.0407(10) Uani 1 1 d . . . . .
H26A H -0.2940 0.0565 0.1575 0.061 Uiso 1 1 calc R U . . .
H26B H -0.2816 0.0389 0.0838 0.061 Uiso 1 1 calc R U . . .
H26C H -0.1859 0.1389 0.1420 0.061 Uiso 1 1 calc R U . . .
C27 C -0.2464(4) -0.1071(3) 0.1413(3) 0.0433(11) Uani 1 1 d . . . . .
H27A H -0.1998 -0.1416 0.1610 0.065 Uiso 1 1 calc R U . . .
H27B H -0.2778 -0.1268 0.0902 0.065 Uiso 1 1 calc R U . . .
H27C H -0.3101 -0.1273 0.1586 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2173(3) 0.1840(3) 0.2737(2) 0.0261(7) Uani 1 1 d . . . . .
H28 H 0.2407 0.1368 0.3007 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2231(4) 0.1682(4) 0.2021(2) 0.0398(10) Uani 1 1 d . . . . .
H29A H 0.1719 0.0963 0.1786 0.060 Uiso 1 1 calc R U . . .
H29B H 0.3027 0.1852 0.2069 0.060 Uiso 1 1 calc R U . . .
H29C H 0.1986 0.2127 0.1745 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3007(3) 0.2937(3) 0.3124(2) 0.0373(10) Uani 1 1 d . . . . .
H30A H 0.2796 0.3410 0.2862 0.056 Uiso 1 1 calc R U . . .
H30B H 0.3795 0.3080 0.3171 0.056 Uiso 1 1 calc R U . . .
H30C H 0.2969 0.3027 0.3588 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6031(4) 0.5203(3) 0.1352(2) 0.0341(9) Uani 1 1 d . . . . .
C32 C 0.4743(4) 0.4615(4) 0.1226(3) 0.0492(12) Uani 1 1 d . . . . .
H32A H 0.4563 0.3931 0.1334 0.074 Uiso 1 1 calc R U . . .
H32B H 0.4292 0.4549 0.0736 0.074 Uiso 1 1 calc R U . . .
H32C H 0.4547 0.4989 0.1527 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6361(5) 0.6291(4) 0.1220(3) 0.0472(12) Uani 1 1 d . . . . .
H33A H 0.6216 0.6672 0.1550 0.071 Uiso 1 1 calc R U . . .
H33B H 0.5895 0.6263 0.0742 0.071 Uiso 1 1 calc R U . . .
H33C H 0.7182 0.6638 0.1284 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6334(5) 0.4636(4) 0.0862(2) 0.0490(12) Uani 1 1 d . . . . .
H34A H 0.7169 0.4989 0.0965 0.074 Uiso 1 1 calc R U . . .
H34B H 0.5923 0.4631 0.0376 0.074 Uiso 1 1 calc R U . . .
H34C H 0.6102 0.3929 0.0932 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6914(3) 0.5829(3) 0.3517(2) 0.0333(9) Uani 1 1 d . . . . .
H35 H 0.7503 0.5572 0.3644 0.040 Uiso 1 1 calc R U . . .
C36 C 0.5985(5) 0.5227(5) 0.3805(3) 0.071(2) Uani 1 1 d . . . . .
H36A H 0.5379 0.5445 0.3669 0.107 Uiso 1 1 calc R U . . .
H36B H 0.6328 0.5355 0.4315 0.107 Uiso 1 1 calc R U . . .
H36C H 0.5649 0.4492 0.3617 0.107 Uiso 1 1 calc R U . . .
C37 C 0.7519(4) 0.6967(4) 0.3829(3) 0.0516(13) Uani 1 1 d . . . . .
H37A H 0.8098 0.7331 0.3623 0.077 Uiso 1 1 calc R U . . .
H37B H 0.7900 0.7074 0.4335 0.077 Uiso 1 1 calc R U . . .
H37C H 0.6951 0.7229 0.3729 0.077 Uiso 1 1 calc R U . . .
C38 C 0.7369(3) 0.3603(3) 0.2272(2) 0.0297(8) Uani 1 1 d . . . . .
H38 H 0.7803 0.3972 0.1974 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6564(5) 0.2503(3) 0.1888(3) 0.0541(14) Uani 1 1 d . . . . .
H39A H 0.6126 0.2128 0.2170 0.081 Uiso 1 1 calc R U . . .
H39B H 0.7017 0.2176 0.1806 0.081 Uiso 1 1 calc R U . . .
H39C H 0.6026 0.2494 0.1440 0.081 Uiso 1 1 calc R U . . .
C40 C 0.8237(5) 0.3665(5) 0.2961(3) 0.0548(14) Uani 1 1 d . . . . .
H40A H 0.8775 0.4387 0.3179 0.082 Uiso 1 1 calc R U . . .
H40B H 0.8668 0.3311 0.2882 0.082 Uiso 1 1 calc R U . . .
H40C H 0.7831 0.3338 0.3270 0.082 Uiso 1 1 calc R U . . .
Ho1 Ho 0.84850(2) 0.24659(2) 0.75359(2) 0.01692(4) Uani 1 1 d . . . . .
I1 I 0.50123(3) 0.26679(3) 0.76427(2) 0.05642(10) Uani 1 1 d . . . . .
I2 I 0.51286(2) 0.89025(2) 0.67256(2) 0.03156(6) Uani 1 1 d . . . . .
I3 I 0.02955(2) 0.37511(2) 0.18260(2) 0.03087(6) Uani 1 1 d . . . . .
N1 N 0.8169(3) 0.4018(2) 0.59857(17) 0.0275(7) Uani 1 1 d . . . . .
N2 N 0.6305(3) 0.2365(2) 0.52309(17) 0.0246(6) Uani 1 1 d . . . . .
N3 N 0.8561(3) 0.2653(3) 0.98311(17) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.7662(3) 0.0921(3) 0.89458(17) 0.0276(7) Uani 1 1 d . . . . .
N5 N -0.1185(3) 0.0407(3) 0.23918(17) 0.0253(6) Uani 1 1 d . . . . .
N6 N 0.0987(3) 0.1592(2) 0.26800(18) 0.0264(7) Uani 1 1 d . . . . .
N7 N 0.6405(3) 0.5641(3) 0.27520(19) 0.0310(7) Uani 1 1 d . . . . .
N8 N 0.6702(3) 0.4112(3) 0.23792(18) 0.0284(7) Uani 1 1 d . . . . .
O1 O 0.7830(2) 0.23624(19) 0.64044(12) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.8990(2) 0.25357(19) 0.86669(12) 0.0229(5) Uani 1 1 d . . . . .
O3 O 0.0348(2) -0.03201(19) 0.26698(15) 0.0280(6) Uani 1 1 d . . . . .
O4 O 0.8167(2) 0.5889(2) 0.23594(16) 0.0313(6) Uani 1 1 d . . . . .
O5 O 0.6551(2) 0.1499(2) 0.74073(16) 0.0275(6) Uani 1 1 d . . . . .
O6 O 0.8013(2) 0.0718(2) 0.73999(15) 0.0254(5) Uani 1 1 d . . . . .
O7 O 1.0098(2) 0.2294(2) 0.75169(15) 0.0241(5) Uani 1 1 d . . . . .
O8 O 0.9929(2) 0.4110(2) 0.76307(17) 0.0295(6) Uani 1 1 d . . . . .
O9 O 0.7785(2) 0.3646(2) 0.76792(17) 0.0300(6) Uani 1 1 d . . . . .
O10 O 0.3119(3) 0.9917(3) 0.7068(2) 0.0612(11) Uani 1 1 d . . . . .
P1 P 0.76367(7) 0.27814(7) 0.57433(5) 0.02006(17) Uani 1 1 d . . . . .
P2 P 0.88001(8) 0.20415(7) 0.92784(5) 0.02133(17) Uani 1 1 d . . . . .
P3 P 0.00916(7) 0.05411(7) 0.28354(5) 0.02140(17) Uani 1 1 d . . . . .
P4 P 0.69120(8) 0.52571(7) 0.22421(5) 0.02413(18) Uani 1 1 d . . . . .
H6 H 0.076(4) 0.199(4) 0.256(2) 0.035(13) Uiso 1 1 d . . . . .
H10D H 0.356(6) 0.965(5) 0.697(3) 0.08(2) Uiso 1 1 d . . . . .
H10E H 0.368(5) 1.065(5) 0.715(3) 0.072(19) Uiso 1 1 d . . . . .
H7D H 1.069(4) 0.275(3) 0.754(2) 0.025(11) Uiso 1 1 d . . . . .
H7E H 1.007(4) 0.171(4) 0.746(3) 0.051(16) Uiso 1 1 d . . . . .
H9D H 0.709(5) 0.344(4) 0.765(3) 0.057(17) Uiso 1 1 d . . . . .
H9E H 0.819(4) 0.421(4) 0.778(2) 0.030(13) Uiso 1 1 d . . . . .
H8A H 1.055(4) 0.419(4) 0.765(2) 0.034(13) Uiso 1 1 d . . . . .
H8B H 0.994(5) 0.459(5) 0.779(3) 0.059(19) Uiso 1 1 d . . . . .
H6D H 0.734(4) 0.027(3) 0.719(2) 0.029(11) Uiso 1 1 d . . . . .
H6E H 0.848(5) 0.059(4) 0.736(3) 0.062(18) Uiso 1 1 d . . . . .
H5A H 0.610(5) 0.087(5) 0.718(3) 0.057(17) Uiso 1 1 d . . . . .
H5B H 0.622(4) 0.176(4) 0.745(3) 0.044(16) Uiso 1 1 d . . . . .
H3 H 0.903(5) 0.292(4) 1.022(3) 0.051(16) Uiso 1 1 d . . . . .
H2 H 0.610(3) 0.204(3) 0.488(2) 0.012(9) Uiso 1 1 d . . . . .
H8C H 0.620(4) 0.382(4) 0.249(3) 0.046(15) Uiso 1 1 d . . . . .
H5C H -0.166(4) 0.030(3) 0.257(2) 0.028(12) Uiso 1 1 d . . . . .
H4 H 0.749(4) 0.067(4) 0.855(2) 0.035(13) Uiso 1 1 d . . . . .
H1 H 0.863(4) 0.423(4) 0.637(3) 0.041(14) Uiso 1 1 d . . . . .
H7 H 0.609(4) 0.597(3) 0.261(2) 0.029(12) 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 C4 1.526(5) . ?
C1 C2 1.532(6) . ?
C1 C3 1.537(5) . ?
C1 P1 1.817(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 1.469(5) . ?
C5 C6 1.513(6) . ?
C5 C7 1.516(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 1.466(5) . ?
C8 C9 1.517(6) . ?
C8 C10 1.521(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 C14 1.532(5) . ?
C11 C13 1.532(5) . ?
C11 C12 1.536(5) . ?
C11 P2 1.817(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 1.479(5) . ?
C15 C17 1.514(6) . ?
C15 C16 1.516(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 1.456(5) . ?
C18 C19 1.520(6) . ?
C18 C20 1.527(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 1.526(6) . ?
C21 C23 1.534(6) . ?
C21 C24 1.541(5) . ?
C21 P3 1.825(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 1.468(5) . ?
C25 C26 1.514(6) . ?
C25 C27 1.517(6) . ?
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 1.472(4) . ?
C28 C29 1.513(6) . ?
C28 C30 1.518(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(6) . ?
C31 C32 1.528(6) . ?
C31 C34 1.540(6) . ?
C31 P4 1.830(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 1.469(5) . ?
C35 C37 1.516(6) . ?
C35 C36 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 1.462(5) . ?
C38 C40 1.512(6) . ?
C38 C39 1.515(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 . ?
Ho1 O1 2.192(2) . ?
Ho1 O2 2.196(2) . ?
Ho1 O8 2.334(3) . ?
Ho1 O5 2.335(3) . ?
Ho1 O7 2.342(2) . ?
Ho1 O6 2.346(3) . ?
Ho1 O9 2.358(3) . ?
N1 P1 1.630(3) . ?
N1 H1 0.79(5) . ?
N2 P1 1.619(3) . ?
N2 H2 0.76(4) . ?
N3 P2 1.616(3) . ?
N3 H3 0.81(5) . ?
N4 P2 1.636(3) . ?
N4 H4 0.79(5) . ?
N5 P3 1.624(3) . ?
N5 H5C 0.80(4) . ?
N6 P3 1.632(3) . ?
N6 H6 0.79(5) . ?
N7 P4 1.626(3) . ?
N7 H7 0.79(5) . ?
N8 P4 1.632(4) . ?
N8 H8C 0.76(5) . ?
O1 P1 1.509(3) . ?
O2 P2 1.513(3) . ?
O3 P3 1.503(3) . ?
O4 P4 1.499(3) . ?
O5 H5A 0.87(6) . ?
O5 H5B 0.74(5) . ?
O6 H6D 0.82(5) . ?
O6 H6E 0.77(6) . ?
O7 H7D 0.79(4) . ?
O7 H7E 0.84(6) . ?
O8 H8A 0.80(5) . ?
O8 H8B 0.76(6) . ?
O9 H9D 0.86(6) . ?
O9 H9E 0.75(5) . ?
O10 H10D 0.92(7) . ?
O10 H10E 0.99(7) . ?

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
C4 C1 C2 109.6(3) . . ?
C4 C1 C3 110.1(3) . . ?
C2 C1 C3 110.5(4) . . ?
C4 C1 P1 111.1(3) . . ?
C2 C1 P1 108.9(3) . . ?
C3 C1 P1 106.6(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 C6 109.8(3) . . ?
N1 C5 C7 111.3(3) . . ?
C6 C5 C7 110.6(4) . . ?
N1 C5 H5 108.4 . . ?
C6 C5 H5 108.4 . . ?
C7 C5 H5 108.4 . . ?
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 109.9(4) . . ?
N2 C8 C10 109.9(3) . . ?
C9 C8 C10 111.9(4) . . ?
N2 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C10 C8 H8 108.3 . . ?
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 C13 110.1(3) . . ?
C14 C11 C12 109.7(3) . . ?
C13 C11 C12 109.1(3) . . ?
C14 C11 P2 110.9(3) . . ?
C13 C11 P2 109.9(3) . . ?
C12 C11 P2 107.0(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 C17 109.7(4) . . ?
N3 C15 C16 110.7(3) . . ?
C17 C15 C16 111.4(4) . . ?
N3 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
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 111.5(3) . . ?
N4 C18 C20 110.3(3) . . ?
C19 C18 C20 110.1(4) . . ?
N4 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
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 111.1(4) . . ?
C22 C21 C24 109.6(4) . . ?
C23 C21 C24 109.1(4) . . ?
C22 C21 P3 109.1(3) . . ?
C23 C21 P3 110.4(3) . . ?
C24 C21 P3 107.5(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 C26 109.1(3) . . ?
N5 C25 C27 111.3(3) . . ?
C26 C25 C27 111.8(3) . . ?
N5 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
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 C29 110.6(3) . . ?
N6 C28 C30 110.6(3) . . ?
C29 C28 C30 110.3(3) . . ?
N6 C28 H28 108.4 . . ?
C29 C28 H28 108.4 . . ?
C30 C28 H28 108.4 . . ?
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 C32 111.3(4) . . ?
C33 C31 C34 108.9(4) . . ?
C32 C31 C34 109.6(4) . . ?
C33 C31 P4 109.4(3) . . ?
C32 C31 P4 111.2(3) . . ?
C34 C31 P4 106.4(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 C37 111.1(4) . . ?
N7 C35 C36 109.7(4) . . ?
C37 C35 C36 111.8(4) . . ?
N7 C35 H35 108.0 . . ?
C37 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
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 C40 110.4(4) . . ?
N8 C38 C39 110.1(4) . . ?
C40 C38 C39 111.8(4) . . ?
N8 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
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 . . ?
O1 Ho1 O2 175.07(9) . . ?
O1 Ho1 O8 88.24(10) . . ?
O2 Ho1 O8 94.66(10) . . ?
O1 Ho1 O5 85.78(10) . . ?
O2 Ho1 O5 89.56(10) . . ?
O8 Ho1 O5 144.81(10) . . ?
O1 Ho1 O7 92.70(10) . . ?
O2 Ho1 O7 91.96(10) . . ?
O8 Ho1 O7 72.98(10) . . ?
O5 Ho1 O7 141.88(10) . . ?
O1 Ho1 O6 91.97(10) . . ?
O2 Ho1 O6 87.98(10) . . ?
O8 Ho1 O6 144.42(10) . . ?
O5 Ho1 O6 70.53(10) . . ?
O7 Ho1 O6 71.47(9) . . ?
O1 Ho1 O9 89.38(10) . . ?
O2 Ho1 O9 87.74(10) . . ?
O8 Ho1 O9 71.94(10) . . ?
O5 Ho1 O9 73.34(10) . . ?
O7 Ho1 O9 144.78(10) . . ?
O6 Ho1 O9 143.63(10) . . ?
C5 N1 P1 128.1(3) . . ?
C5 N1 H1 119(4) . . ?
P1 N1 H1 113(4) . . ?
C8 N2 P1 123.4(3) . . ?
C8 N2 H2 116(3) . . ?
P1 N2 H2 119(3) . . ?
C15 N3 P2 122.7(3) . . ?
C15 N3 H3 114(4) . . ?
P2 N3 H3 121(4) . . ?
C18 N4 P2 128.5(3) . . ?
C18 N4 H4 113(3) . . ?
P2 N4 H4 119(3) . . ?
C25 N5 P3 122.8(2) . . ?
C25 N5 H5C 113(3) . . ?
P3 N5 H5C 121(3) . . ?
C28 N6 P3 125.1(3) . . ?
C28 N6 H6 118(3) . . ?
P3 N6 H6 117(3) . . ?
C35 N7 P4 123.0(3) . . ?
C35 N7 H7 115(3) . . ?
P4 N7 H7 116(3) . . ?
C38 N8 P4 125.5(3) . . ?
C38 N8 H8C 119(4) . . ?
P4 N8 H8C 116(4) . . ?
P1 O1 Ho1 155.22(16) . . ?
P2 O2 Ho1 149.86(15) . . ?
Ho1 O5 H5A 126(4) . . ?
Ho1 O5 H5B 120(4) . . ?
H5A O5 H5B 111(5) . . ?
Ho1 O6 H6D 121(3) . . ?
Ho1 O6 H6E 116(4) . . ?
H6D O6 H6E 115(5) . . ?
Ho1 O7 H7D 125(3) . . ?
Ho1 O7 H7E 121(4) . . ?
H7D O7 H7E 114(5) . . ?
Ho1 O8 H8A 119(3) . . ?
Ho1 O8 H8B 122(4) . . ?
H8A O8 H8B 114(5) . . ?
Ho1 O9 H9D 121(4) . . ?
Ho1 O9 H9E 120(4) . . ?
H9D O9 H9E 119(5) . . ?
H10D O10 H10E 98(5) . . ?
O1 P1 N2 116.32(16) . . ?
O1 P1 N1 106.36(16) . . ?
N2 P1 N1 106.81(17) . . ?
O1 P1 C1 107.83(16) . . ?
N2 P1 C1 106.36(17) . . ?
N1 P1 C1 113.39(18) . . ?
O2 P2 N3 115.99(17) . . ?
O2 P2 N4 106.24(16) . . ?
N3 P2 N4 107.63(18) . . ?
O2 P2 C11 108.74(16) . . ?
N3 P2 C11 106.13(17) . . ?
N4 P2 C11 112.24(18) . . ?
O3 P3 N5 116.81(16) . . ?
O3 P3 N6 109.30(16) . . ?
N5 P3 N6 104.98(17) . . ?
O3 P3 C21 108.99(18) . . ?
N5 P3 C21 105.34(17) . . ?
N6 P3 C21 111.33(18) . . ?
O4 P4 N7 117.09(17) . . ?
O4 P4 N8 108.32(17) . . ?
N7 P4 N8 104.47(19) . . ?
O4 P4 C31 109.66(19) . . ?
N7 P4 C31 105.96(19) . . ?
N8 P4 C31 111.25(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
C6 C5 N1 P1 119.2(4) . . . . ?
C7 C5 N1 P1 -118.2(4) . . . . ?
C9 C8 N2 P1 -103.2(4) . . . . ?
C10 C8 N2 P1 133.2(3) . . . . ?
C17 C15 N3 P2 134.9(3) . . . . ?
C16 C15 N3 P2 -101.8(4) . . . . ?
C19 C18 N4 P2 -123.5(4) . . . . ?
C20 C18 N4 P2 113.8(4) . . . . ?
C26 C25 N5 P3 -142.9(3) . . . . ?
C27 C25 N5 P3 93.3(4) . . . . ?
C29 C28 N6 P3 103.3(4) . . . . ?
C30 C28 N6 P3 -134.3(3) . . . . ?
C37 C35 N7 P4 109.2(4) . . . . ?
C36 C35 N7 P4 -126.7(4) . . . . ?
C40 C38 N8 P4 101.6(4) . . . . ?
C39 C38 N8 P4 -134.4(4) . . . . ?
Ho1 O1 P1 N2 -123.1(4) . . . . ?
Ho1 O1 P1 N1 -4.3(4) . . . . ?
Ho1 O1 P1 C1 117.6(4) . . . . ?
C8 N2 P1 O1 48.9(4) . . . . ?
C8 N2 P1 N1 -69.6(4) . . . . ?
C8 N2 P1 C1 169.0(3) . . . . ?
C5 N1 P1 O1 -157.9(3) . . . . ?
C5 N1 P1 N2 -33.1(4) . . . . ?
C5 N1 P1 C1 83.8(4) . . . . ?
C4 C1 P1 O1 -178.8(2) . . . . ?
C2 C1 P1 O1 60.4(3) . . . . ?
C3 C1 P1 O1 -58.9(3) . . . . ?
C4 C1 P1 N2 55.8(3) . . . . ?
C2 C1 P1 N2 -65.0(3) . . . . ?
C3 C1 P1 N2 175.7(3) . . . . ?
C4 C1 P1 N1 -61.3(3) . . . . ?
C2 C1 P1 N1 177.9(3) . . . . ?
C3 C1 P1 N1 58.6(3) . . . . ?
Ho1 O2 P2 N3 -120.9(3) . . . . ?
Ho1 O2 P2 N4 -1.4(4) . . . . ?
Ho1 O2 P2 C11 119.6(3) . . . . ?
C15 N3 P2 O2 50.3(4) . . . . ?
C15 N3 P2 N4 -68.5(3) . . . . ?
C15 N3 P2 C11 171.2(3) . . . . ?
C18 N4 P2 O2 -154.1(3) . . . . ?
C18 N4 P2 N3 -29.3(4) . . . . ?
C18 N4 P2 C11 87.1(4) . . . . ?
C14 C11 P2 O2 -175.6(3) . . . . ?
C13 C11 P2 O2 62.4(3) . . . . ?
C12 C11 P2 O2 -56.0(3) . . . . ?
C14 C11 P2 N3 58.9(3) . . . . ?
C13 C11 P2 N3 -63.1(3) . . . . ?
C12 C11 P2 N3 178.5(3) . . . . ?
C14 C11 P2 N4 -58.4(3) . . . . ?
C13 C11 P2 N4 179.6(3) . . . . ?
C12 C11 P2 N4 61.2(3) . . . . ?
C25 N5 P3 O3 -47.7(4) . . . . ?
C25 N5 P3 N6 73.6(3) . . . . ?
C25 N5 P3 C21 -168.8(3) . . . . ?
C28 N6 P3 O3 -29.9(4) . . . . ?
C28 N6 P3 N5 -155.9(3) . . . . ?
C28 N6 P3 C21 90.6(3) . . . . ?
C22 C21 P3 O3 -57.3(3) . . . . ?
C23 C21 P3 O3 -179.7(3) . . . . ?
C24 C21 P3 O3 61.4(3) . . . . ?
C22 C21 P3 N5 68.8(3) . . . . ?
C23 C21 P3 N5 -53.6(3) . . . . ?
C24 C21 P3 N5 -172.5(3) . . . . ?
C22 C21 P3 N6 -178.0(3) . . . . ?
C23 C21 P3 N6 59.7(3) . . . . ?
C24 C21 P3 N6 -59.2(3) . . . . ?
C35 N7 P4 O4 -54.6(4) . . . . ?
C35 N7 P4 N8 65.2(4) . . . . ?
C35 N7 P4 C31 -177.2(3) . . . . ?
C38 N8 P4 O4 -29.3(4) . . . . ?
C38 N8 P4 N7 -154.8(3) . . . . ?
C38 N8 P4 C31 91.3(4) . . . . ?
C33 C31 P4 O4 -53.5(3) . . . . ?
C32 C31 P4 O4 -176.8(3) . . . . ?
C34 C31 P4 O4 64.0(3) . . . . ?
C33 C31 P4 N7 73.8(3) . . . . ?
C32 C31 P4 N7 -49.5(4) . . . . ?
C34 C31 P4 N7 -168.8(3) . . . . ?
C33 C31 P4 N8 -173.3(3) . . . . ?
C32 C31 P4 N8 63.4(4) . . . . ?
C34 C31 P4 N8 -55.8(4) . . . . ?

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
C4 H4B I2 0.98 3.11 4.065(4) 164.4 2_666
C14 H14B I3 0.98 3.32 4.271(4) 163.9 1_656
C26 H26C I3 0.98 3.31 4.283(5) 170.1 .
C33 H33A I1 0.98 3.09 4.032(5) 162.1 2_666
C37 H37C I1 0.98 3.30 4.083(5) 138.3 2_666
C39 H39A I2 0.98 3.30 4.275(5) 173.2 2_666
N6 H6 I3 0.79(5) 3.23(5) 3.999(3) 164(4) .
O10 H10D I2 0.92(7) 2.95(7) 3.864(4) 176(5) .
O10 H10E I1 0.99(7) 2.68(7) 3.642(4) 166(5) 1_565
O7 H7D O4 0.79(4) 1.89(4) 2.649(4) 160(4) 2_766
O7 H7E O3 0.84(6) 1.86(6) 2.681(4) 166(5) 2_656
O9 H9D I1 0.86(6) 2.57(6) 3.420(3) 174(5) .
O9 H9E I3 0.75(5) 2.72(5) 3.472(3) 177(5) 2_666
O8 H8A O4 0.80(5) 1.82(5) 2.605(4) 170(5) 2_766
O8 H8B I3 0.76(6) 2.71(6) 3.459(3) 170(6) 2_666
O6 H6D I2 0.82(5) 2.65(5) 3.466(3) 170(4) 1_545
O6 H6E O3 0.77(6) 1.82(6) 2.593(4) 176(6) 2_656
O5 H5A I2 0.87(6) 2.59(6) 3.446(3) 166(5) 1_545
O5 H5B I1 0.74(5) 2.62(6) 3.359(3) 179(5) .
N3 H3 I3 0.81(5) 3.11(5) 3.906(3) 165(5) 1_656
N2 H2 I2 0.76(4) 3.13(4) 3.862(3) 162(4) 2_666
N5 H5C O10 0.80(4) 2.25(4) 3.047(5) 171(4) 2_566
N7 H7 I1 0.79(5) 2.95(5) 3.725(4) 168(4) 2_666

_refine_diff_density_max         1.317
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1451545'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2017-11-24 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 Tb, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 I3 N8 O10 P4 Tb'
_chemical_formula_weight         1528.87

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'
Tb Tb -0.1723 4.1537 '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                   13.789(2)
_cell_length_b                   14.794(2)
_cell_length_c                   20.679(4)
_cell_angle_alpha                92.515(15)
_cell_angle_beta                 108.184(13)
_cell_angle_gamma                115.182(12)
_cell_volume                     3549.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7941
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      31.4

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.437
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.682
_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            37426
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         31.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             19979
_reflns_number_gt                18665
_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)+(0.0337P)²+9.3069P] 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         19979
_refine_ls_number_parameters     698
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 1.0086(3) 0.1932(3) 0.47753(19) 0.0293(7) Uani 1 1 d . . . . .
C2 C 0.9902(4) 0.1358(3) 0.5364(2) 0.0366(9) Uani 1 1 d . . . . .
H2A H 0.9829 0.1771 0.5712 0.055 Uiso 1 1 calc R U . . .
H2B H 1.0562 0.1233 0.5583 0.055 Uiso 1 1 calc R U . . .
H2C H 0.9198 0.0705 0.5172 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0304(4) 0.1320(4) 0.4264(2) 0.0404(10) Uani 1 1 d . . . . .
H3A H 0.9636 0.0644 0.4068 0.061 Uiso 1 1 calc R U . . .
H3B H 1.0989 0.1245 0.4511 0.061 Uiso 1 1 calc R U . . .
H3C H 1.0424 0.1682 0.3888 0.061 Uiso 1 1 calc R U . . .
C4 C 1.1121(4) 0.3003(3) 0.5075(2) 0.0381(9) Uani 1 1 d . . . . .
H4A H 1.1200 0.3376 0.4699 0.057 Uiso 1 1 calc R U . . .
H4B H 1.1824 0.2941 0.5297 0.057 Uiso 1 1 calc R U . . .
H4C H 1.0999 0.3375 0.5421 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6848(3) 0.0306(3) 0.42681(19) 0.0309(8) Uani 1 1 d . . . . .
H5 H 0.7138 0.0656 0.4764 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5661(4) 0.0227(4) 0.3901(3) 0.0457(11) Uani 1 1 d . . . . .
H6A H 0.5721 0.0913 0.3923 0.068 Uiso 1 1 calc R U . . .
H6B H 0.5141 -0.0165 0.4132 0.068 Uiso 1 1 calc R U . . .
H6C H 0.5357 -0.0118 0.3414 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6771(4) -0.0755(3) 0.4262(3) 0.0431(10) Uani 1 1 d . . . . .
H7A H 0.6452 -0.1127 0.3780 0.065 Uiso 1 1 calc R U . . .
H7B H 0.6270 -0.1130 0.4508 0.065 Uiso 1 1 calc R U . . .
H7C H 0.7542 -0.0691 0.4494 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7689(4) 0.3021(3) 0.4627(2) 0.0338(8) Uani 1 1 d . . . . .
H8 H 0.7156 0.2652 0.4140 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6985(4) 0.2768(4) 0.5092(3) 0.0476(11) Uani 1 1 d . . . . .
H9A H 0.6628 0.2030 0.5072 0.071 Uiso 1 1 calc R U . . .
H9B H 0.6383 0.2982 0.4932 0.071 Uiso 1 1 calc R U . . .
H9C H 0.7489 0.3127 0.5572 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8257(5) 0.4166(4) 0.4631(3) 0.0520(12) Uani 1 1 d . . . . .
H10A H 0.8792 0.4544 0.5103 0.078 Uiso 1 1 calc R U . . .
H10B H 0.7662 0.4391 0.4479 0.078 Uiso 1 1 calc R U . . .
H10C H 0.8678 0.4297 0.4313 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8334(3) 0.2426(3) 0.02313(19) 0.0289(7) Uani 1 1 d . . . . .
C12 C 0.7803(5) 0.1255(3) 0.0056(3) 0.0450(11) Uani 1 1 d . . . . .
H12A H 0.7826 0.0990 0.0483 0.067 Uiso 1 1 calc R U . . .
H12B H 0.8244 0.1061 -0.0162 0.067 Uiso 1 1 calc R U . . .
H12C H 0.7003 0.0969 -0.0267 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9615(4) 0.2892(4) 0.0699(2) 0.0429(10) Uani 1 1 d . . . . .
H13A H 0.9938 0.3636 0.0820 0.064 Uiso 1 1 calc R U . . .
H13B H 1.0033 0.2720 0.0450 0.064 Uiso 1 1 calc R U . . .
H13C H 0.9690 0.2617 0.1125 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8215(4) 0.2849(3) -0.04381(19) 0.0335(8) Uani 1 1 d . . . . .
H14A H 0.7399 0.2563 -0.0731 0.050 Uiso 1 1 calc R U . . .
H14B H 0.8617 0.2658 -0.0691 0.050 Uiso 1 1 calc R U . . .
H14C H 0.8555 0.3594 -0.0320 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5387(3) 0.2334(3) 0.0464(2) 0.0346(8) Uani 1 1 d . . . . .
H15 H 0.5762 0.2774 0.0940 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4641(4) 0.1245(4) 0.0509(3) 0.0555(14) Uani 1 1 d . . . . .
H16A H 0.4229 0.0811 0.0042 0.083 Uiso 1 1 calc R U . . .
H16B H 0.4084 0.1239 0.0712 0.083 Uiso 1 1 calc R U . . .
H16C H 0.5131 0.0985 0.0804 0.083 Uiso 1 1 calc R U . . .
C17 C 0.4677(4) 0.2765(4) -0.0019(3) 0.0477(11) Uani 1 1 d . . . . .
H17A H 0.5190 0.3450 -0.0054 0.072 Uiso 1 1 calc R U . . .
H17B H 0.4122 0.2803 0.0170 0.072 Uiso 1 1 calc R U . . .
H17C H 0.4263 0.2318 -0.0481 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7879(4) 0.4732(3) 0.0582(2) 0.0311(8) Uani 1 1 d . . . . .
H18 H 0.7275 0.4331 0.0116 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7397(5) 0.5247(4) 0.0948(3) 0.0478(11) Uani 1 1 d . . . . .
H19A H 0.6698 0.4729 0.0994 0.072 Uiso 1 1 calc R U . . .
H19B H 0.7212 0.5717 0.0677 0.072 Uiso 1 1 calc R U . . .
H19C H 0.7970 0.5628 0.1411 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8937(4) 0.5535(3) 0.0469(3) 0.0485(12) Uani 1 1 d . . . . .
H20A H 0.9524 0.5955 0.0920 0.073 Uiso 1 1 calc R U . . .
H20B H 0.8713 0.5970 0.0178 0.073 Uiso 1 1 calc R U . . .
H20C H 0.9248 0.5193 0.0239 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3966(4) 0.4802(3) 0.3643(2) 0.0392(9) Uani 1 1 d . . . . .
C22 C 0.3630(5) 0.3707(4) 0.3769(3) 0.0528(12) Uani 1 1 d . . . . .
H H 0.2810 0.3360 0.3700 0.079 Uiso 1 1 calc R U . . .
HA H 0.4088 0.3734 0.4247 0.079 Uiso 1 1 calc R U . . .
HB H 0.3779 0.3331 0.3442 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5260(4) 0.5382(5) 0.3781(3) 0.0572(14) Uani 1 1 d . . . . .
HC H 0.5461 0.4996 0.3495 0.086 Uiso 1 1 calc R U . . .
HD H 0.5700 0.5467 0.4274 0.086 Uiso 1 1 calc R U . . .
HE H 0.5444 0.6054 0.3661 0.086 Uiso 1 1 calc R U . . .
C24 C 0.3668(5) 0.5363(4) 0.4134(2) 0.0543(13) Uani 1 1 d . . . . .
HF H 0.3908 0.6069 0.4072 0.081 Uiso 1 1 calc R U . . .
HG H 0.4071 0.5362 0.4617 0.081 Uiso 1 1 calc R U . . .
HH H 0.2835 0.5016 0.4027 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2642(4) 0.6403(3) 0.2728(2) 0.0324(8) Uani 1 1 d . . . . .
HI H 0.2204 0.6035 0.3019 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3451(5) 0.7505(3) 0.3123(3) 0.0583(15) Uani 1 1 d . . . . .
HJ H 0.3990 0.7512 0.3566 0.088 Uiso 1 1 calc R U . . .
HK H 0.2999 0.7825 0.3211 0.088 Uiso 1 1 calc R U . . .
HL H 0.3882 0.7884 0.2844 0.088 Uiso 1 1 calc R U . . .
C27 C 0.1785(5) 0.6351(5) 0.2044(3) 0.0604(15) Uani 1 1 d . . . . .
HM H 0.2194 0.6676 0.1740 0.091 Uiso 1 1 calc R U . . .
HN H 0.1364 0.6708 0.2126 0.091 Uiso 1 1 calc R U . . .
HO H 0.1242 0.5636 0.1821 0.091 Uiso 1 1 calc R U . . .
C28 C 0.3096(4) 0.4182(3) 0.1480(2) 0.0364(9) Uani 1 1 d . . . . .
HP H 0.2513 0.4441 0.1356 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2482(5) 0.3050(4) 0.1160(3) 0.0551(13) Uani 1 1 d . . . . .
HQ H 0.3043 0.2784 0.1257 0.083 Uiso 1 1 calc R U . . .
HR H 0.2104 0.2946 0.0656 0.083 Uiso 1 1 calc R U . . .
HS H 0.1903 0.2688 0.1362 0.083 Uiso 1 1 calc R U . . .
C30 C 0.4023(5) 0.4780(6) 0.1200(3) 0.078(2) Uani 1 1 d . . . . .
HT H 0.4328 0.5512 0.1370 0.118 Uiso 1 1 calc R U . . .
HU H 0.3694 0.4624 0.0690 0.118 Uiso 1 1 calc R U . . .
HV H 0.4646 0.4592 0.1358 0.118 Uiso 1 1 calc R U . . .
C31 C 0.9799(4) 0.9318(3) 0.1258(2) 0.0347(8) Uani 1 1 d . . . . .
C32 C 1.0055(5) 0.8453(4) 0.1068(3) 0.0498(12) Uani 1 1 d . . . . .
HW H 1.0865 0.8643 0.1329 0.075 Uiso 1 1 calc R U . . .
HX H 0.9903 0.8331 0.0569 0.075 Uiso 1 1 calc R U . . .
HY H 0.9562 0.7829 0.1186 0.075 Uiso 1 1 calc R U . . .
C33 C 1.0621(5) 1.0332(4) 0.1139(3) 0.0528(13) Uani 1 1 d . . . . .
HZ H 1.0425 1.0867 0.1253 0.079 Uiso 1 1 calc R U . . .
H0AA H 1.0549 1.0257 0.0651 0.079 Uiso 1 1 calc R U . . .
H1AA H 1.1415 1.0520 0.1438 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8539(4) 0.9043(4) 0.0807(2) 0.0470(11) Uani 1 1 d . . . . .
H2AA H 0.8014 0.8395 0.0882 0.070 Uiso 1 1 calc R U . . .
H3AA H 0.8446 0.8978 0.0315 0.070 Uiso 1 1 calc R U . . .
H4AA H 0.8362 0.9583 0.0940 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7847(3) 0.8163(3) 0.2262(2) 0.0289(7) Uani 1 1 d . . . . .
H5AA H 0.7613 0.8630 0.1995 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7012(4) 0.7070(3) 0.1870(3) 0.0419(10) Uani 1 1 d . . . . .
H6AA H 0.7087 0.6968 0.1420 0.063 Uiso 1 1 calc R U . . .
H7AA H 0.6223 0.6941 0.1795 0.063 Uiso 1 1 calc R U . . .
H8AA H 0.7189 0.6597 0.2143 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7776(4) 0.8316(4) 0.2975(2) 0.0419(10) Uani 1 1 d . . . . .
H9AA H 0.8042 0.7891 0.3255 0.063 Uiso 1 1 calc R U . . .
H0BA H 0.6977 0.8120 0.2921 0.063 Uiso 1 1 calc R U . . .
H1BA H 0.8264 0.9035 0.3208 0.063 Uiso 1 1 calc R U . . .
C38 C 1.1720(3) 0.9922(3) 0.3371(2) 0.0315(8) Uani 1 1 d . . . . .
H2BA H 1.1086 0.9727 0.3557 0.038 Uiso 1 1 calc R U . . .
C39 C 1.2404(4) 0.9348(4) 0.3658(3) 0.0460(11) Uani 1 1 d . . . . .
H3BA H 1.1886 0.8612 0.3528 0.069 Uiso 1 1 calc R U . . .
H4BA H 1.2756 0.9559 0.4166 0.069 Uiso 1 1 calc R U . . .
H5BA H 1.3008 0.9506 0.3464 0.069 Uiso 1 1 calc R U . . .
C40 C 1.2473(4) 1.1075(4) 0.3597(3) 0.0482(11) Uani 1 1 d . . . . .
H6BA H 1.3105 1.1280 0.3423 0.072 Uiso 1 1 calc R U . . .
H7BA H 1.2789 1.1267 0.4106 0.072 Uiso 1 1 calc R U . . .
H8BA H 1.2008 1.1418 0.3407 0.072 Uiso 1 1 calc R U . . .
I1 I 0.48683(2) 0.11083(2) 0.82656(2) 0.03480(6) Uani 1 1 d . . . . .
I2 I 0.50033(3) 0.26650(3) 0.26367(3) 0.06546(12) Uani 1 1 d . . . . .
I3 I 0.97097(2) 0.62603(2) 0.31672(2) 0.03411(6) Uani 1 1 d . . . . .
N1 N 0.7666(3) 0.0924(2) 0.39521(16) 0.0293(6) Uani 1 1 d . . . . .
N2 N 0.8558(3) 0.2649(3) 0.48414(16) 0.0289(6) Uani 1 1 d . . . . .
N3 N 0.6300(3) 0.2367(2) 0.02202(16) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.8165(3) 0.4023(2) 0.09816(16) 0.0298(7) Uani 1 1 d D . . . .
N5 N 0.3308(3) 0.5894(3) 0.26248(18) 0.0313(7) Uani 1 1 d D . . . .
N6 N 0.3598(3) 0.4360(3) 0.22445(19) 0.0346(7) Uani 1 1 d . . . . .
N7 N 0.9030(3) 0.8419(2) 0.23204(19) 0.0307(7) Uani 1 1 d D . . . .
N8 N 1.1200(3) 0.9610(3) 0.26087(17) 0.0279(6) Uani 1 1 d . . . . .
O1 O 0.8992(2) 0.25384(19) 0.36787(12) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.7816(2) 0.2363(2) 0.13926(13) 0.0274(5) Uani 1 1 d . . . . .
O3 O 0.1844(2) 0.4119(2) 0.26349(16) 0.0334(6) Uani 1 1 d . . . . .
O4 O 0.9663(2) 1.03279(19) 0.23350(15) 0.0311(6) Uani 1 1 d . . . . .
O5 O 0.8013(2) 0.0706(2) 0.24036(16) 0.0290(6) Uani 1 1 d . . . . .
O6 O 0.6533(2) 0.1495(2) 0.24068(16) 0.0303(6) Uani 1 1 d D . . . .
O7 O 0.7783(3) 0.3666(2) 0.26777(17) 0.0329(6) Uani 1 1 d D . . . .
O8 O 0.9941(3) 0.4131(2) 0.26227(17) 0.0346(6) Uani 1 1 d . . . . .
O9 O 1.0117(2) 0.2303(2) 0.25199(15) 0.0275(5) Uani 1 1 d . . . . .
O10 O 0.3128(3) -0.0078(3) 0.2070(3) 0.0696(12) Uani 1 1 d G . . . .
H9BA H 0.3508 0.0583 0.2133 0.104 Uiso 1 1 d G U . . .
H0CA H 0.3543 -0.0351 0.1997 0.104 Uiso 1 1 d G U . . .
P1 P 0.88001(8) 0.20416(7) 0.42861(4) 0.02366(17) Uani 1 1 d . . . . .
P2 P 0.76261(8) 0.27837(7) 0.07343(4) 0.02313(17) Uani 1 1 d . . . . .
P3 P 0.30936(8) 0.47485(7) 0.27545(5) 0.02711(18) Uani 1 1 d . . . . .
P4 P 0.99235(8) 0.94696(7) 0.21662(5) 0.02363(17) Uani 1 1 d . . . . .
Tb1 Tb 0.84858(2) 0.24707(2) 0.25358(2) 0.01867(4) Uani 1 1 d . . . . .
H1CA H 0.395(4) 0.399(4) 0.243(2) 0.038(13) Uiso 1 1 d . . . . .
H7D H 0.818(4) 0.425(4) 0.279(3) 0.043(15) Uiso 1 1 d . . . . .
H7E H 0.711(2) 0.344(4) 0.266(3) 0.059(18) Uiso 1 1 d D . . . .
H5A H 0.848(5) 0.057(4) 0.235(3) 0.052(16) Uiso 1 1 d . . . . .
H5B H 0.735(5) 0.025(4) 0.219(3) 0.050(16) Uiso 1 1 d . . . . .
H6D H 0.610(5) 0.092(4) 0.220(3) 0.046(15) Uiso 1 1 d . . . . .
H6E H 0.611(3) 0.174(3) 0.245(2) 0.031(12) Uiso 1 1 d D . . . .
H4 H 0.866(4) 0.431(4) 0.1398(15) 0.07(2) Uiso 1 1 d D . . . .
H2CA H 1.167(4) 0.974(4) 0.245(2) 0.035(13) Uiso 1 1 d . . . . .
H2 H 0.910(5) 0.296(4) 0.526(3) 0.049(15) Uiso 1 1 d . . . . .
H3 H 0.606(4) 0.195(4) -0.020(2) 0.035(12) Uiso 1 1 d . . . . .
H3CA H 0.930(4) 0.803(3) 0.251(2) 0.038(13) Uiso 1 1 d D . . . .
H8A H 0.994(4) 0.460(4) 0.279(2) 0.029(12) Uiso 1 1 d . . . . .
H8B H 1.056(7) 0.421(6) 0.263(4) 0.09(3) Uiso 1 1 d . . . . .
H1 H 0.751(4) 0.068(3) 0.353(2) 0.033(12) Uiso 1 1 d . . . . .
H4CA H 0.389(3) 0.624(4) 0.252(3) 0.061(17) Uiso 1 1 d D . . . .
H9D H 1.073(5) 0.279(4) 0.253(3) 0.041(14) Uiso 1 1 d . . . . .
H9E H 1.009(4) 0.180(3) 0.244(2) 0.022(11) 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 C4 1.539(6) . ?
C1 C2 1.539(5) . ?
C1 C3 1.541(5) . ?
C1 P1 1.825(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 1.473(5) . ?
C5 C6 1.524(6) . ?
C5 C7 1.528(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 1.478(5) . ?
C8 C9 1.521(6) . ?
C8 C10 1.533(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 C14 1.534(5) . ?
C11 C12 1.539(6) . ?
C11 C13 1.540(6) . ?
C11 P2 1.827(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 1.480(5) . ?
C15 C16 1.526(6) . ?
C15 C17 1.528(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 1.471(5) . ?
C18 C19 1.513(6) . ?
C18 C20 1.535(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 C23 1.535(7) . ?
C21 C24 1.539(6) . ?
C21 C22 1.543(7) . ?
C21 P3 1.832(4) . ?
C22 H 0.9800 . ?
C22 HA 0.9800 . ?
C22 HB 0.9800 . ?
C23 HC 0.9800 . ?
C23 HD 0.9800 . ?
C23 HE 0.9800 . ?
C24 HF 0.9800 . ?
C24 HG 0.9800 . ?
C24 HH 0.9800 . ?
C25 N5 1.467(5) . ?
C25 C27 1.508(6) . ?
C25 C26 1.528(6) . ?
C25 HI 1.0000 . ?
C26 HJ 0.9800 . ?
C26 HK 0.9800 . ?
C26 HL 0.9800 . ?
C27 HM 0.9800 . ?
C27 HN 0.9800 . ?
C27 HO 0.9800 . ?
C28 N6 1.475(5) . ?
C28 C30 1.515(7) . ?
C28 C29 1.518(6) . ?
C28 HP 1.0000 . ?
C29 HQ 0.9800 . ?
C29 HR 0.9800 . ?
C29 HS 0.9800 . ?
C30 HT 0.9800 . ?
C30 HU 0.9800 . ?
C30 HV 0.9800 . ?
C31 C32 1.532(6) . ?
C31 C33 1.535(6) . ?
C31 C34 1.552(6) . ?
C31 P4 1.826(4) . ?
C32 HW 0.9800 . ?
C32 HX 0.9800 . ?
C32 HY 0.9800 . ?
C33 HZ 0.9800 . ?
C33 H0AA 0.9800 . ?
C33 H1AA 0.9800 . ?
C34 H2AA 0.9800 . ?
C34 H3AA 0.9800 . ?
C34 H4AA 0.9800 . ?
C35 N7 1.473(5) . ?
C35 C37 1.521(6) . ?
C35 C36 1.521(5) . ?
C35 H5AA 1.0000 . ?
C36 H6AA 0.9800 . ?
C36 H7AA 0.9800 . ?
C36 H8AA 0.9800 . ?
C37 H9AA 0.9800 . ?
C37 H0BA 0.9800 . ?
C37 H1BA 0.9800 . ?
C38 N8 1.471(5) . ?
C38 C40 1.525(6) . ?
C38 C39 1.529(6) . ?
C38 H2BA 1.0000 . ?
C39 H3BA 0.9800 . ?
C39 H4BA 0.9800 . ?
C39 H5BA 0.9800 . ?
C40 H6BA 0.9800 . ?
C40 H7BA 0.9800 . ?
C40 H8BA 0.9800 . ?
N1 P1 1.637(3) . ?
N1 H1 0.85(5) . ?
N2 P1 1.626(3) . ?
N2 H2 0.89(5) . ?
N3 P2 1.620(3) . ?
N3 H3 0.92(5) . ?
N4 P2 1.642(3) . ?
N4 H4 0.860(19) . ?
N5 P3 1.641(4) . ?
N5 H4CA 0.855(19) . ?
N6 P3 1.634(3) . ?
N6 H1CA 0.89(5) . ?
N7 P4 1.641(3) . ?
N7 H3CA 0.857(19) . ?
N8 P4 1.627(3) . ?
N8 H2CA 0.78(5) . ?
O1 P1 1.520(3) . ?
O1 Tb1 2.230(2) . ?
O2 P2 1.517(3) . ?
O2 Tb1 2.224(2) . ?
O3 P3 1.498(3) . ?
O4 P4 1.514(3) . ?
O5 Tb1 2.386(3) . ?
O5 H5A 0.78(6) . ?
O5 H5B 0.83(6) . ?
O6 Tb1 2.370(3) . ?
O6 H6D 0.80(5) . ?
O6 H6E 0.823(19) . ?
O7 Tb1 2.397(3) . ?
O7 H7D 0.78(5) . ?
O7 H7E 0.829(19) . ?
O8 Tb1 2.373(3) . ?
O8 H8A 0.76(5) . ?
O8 H8B 0.81(8) . ?
O9 Tb1 2.376(3) . ?
O9 H9D 0.84(5) . ?
O9 H9E 0.73(5) . ?
O10 H9BA 0.8698 . ?
O10 H0CA 0.8702 . ?

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
C4 C1 C2 110.3(3) . . ?
C4 C1 C3 109.8(4) . . ?
C2 C1 C3 109.0(3) . . ?
C4 C1 P1 109.7(3) . . ?
C2 C1 P1 110.8(3) . . ?
C3 C1 P1 107.3(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 C6 111.0(3) . . ?
N1 C5 C7 111.2(3) . . ?
C6 C5 C7 110.5(4) . . ?
N1 C5 H5 108.0 . . ?
C6 C5 H5 108.0 . . ?
C7 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 C9 109.8(3) . . ?
N2 C8 C10 111.1(4) . . ?
C9 C8 C10 111.8(4) . . ?
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 110.2(3) . . ?
C14 C11 C13 109.5(3) . . ?
C12 C11 C13 110.1(4) . . ?
C14 C11 P2 111.3(3) . . ?
C12 C11 P2 109.1(3) . . ?
C13 C11 P2 106.5(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(4) . . ?
N3 C15 C17 109.8(3) . . ?
C16 C15 C17 112.0(4) . . ?
N3 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
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 110.3(3) . . ?
N4 C18 C20 111.1(3) . . ?
C19 C18 C20 110.2(4) . . ?
N4 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
C20 C18 H18 108.4 . . ?
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 . . ?
C23 C21 C24 109.5(4) . . ?
C23 C21 C22 110.7(4) . . ?
C24 C21 C22 108.8(4) . . ?
C23 C21 P3 111.6(3) . . ?
C24 C21 P3 106.7(3) . . ?
C22 C21 P3 109.4(3) . . ?
C21 C22 H 109.5 . . ?
C21 C22 HA 109.5 . . ?
H C22 HA 109.5 . . ?
C21 C22 HB 109.5 . . ?
H C22 HB 109.5 . . ?
HA C22 HB 109.5 . . ?
C21 C23 HC 109.5 . . ?
C21 C23 HD 109.5 . . ?
HC C23 HD 109.5 . . ?
C21 C23 HE 109.5 . . ?
HC C23 HE 109.5 . . ?
HD C23 HE 109.5 . . ?
C21 C24 HF 109.5 . . ?
C21 C24 HG 109.5 . . ?
HF C24 HG 109.5 . . ?
C21 C24 HH 109.5 . . ?
HF C24 HH 109.5 . . ?
HG C24 HH 109.5 . . ?
N5 C25 C27 111.0(4) . . ?
N5 C25 C26 110.2(4) . . ?
C27 C25 C26 111.5(4) . . ?
N5 C25 HI 108.0 . . ?
C27 C25 HI 108.0 . . ?
C26 C25 HI 108.0 . . ?
C25 C26 HJ 109.5 . . ?
C25 C26 HK 109.5 . . ?
HJ C26 HK 109.5 . . ?
C25 C26 HL 109.5 . . ?
HJ C26 HL 109.5 . . ?
HK C26 HL 109.5 . . ?
C25 C27 HM 109.5 . . ?
C25 C27 HN 109.5 . . ?
HM C27 HN 109.5 . . ?
C25 C27 HO 109.5 . . ?
HM C27 HO 109.5 . . ?
HN C27 HO 109.5 . . ?
N6 C28 C30 109.9(4) . . ?
N6 C28 C29 110.9(4) . . ?
C30 C28 C29 111.9(5) . . ?
N6 C28 HP 108.0 . . ?
C30 C28 HP 108.0 . . ?
C29 C28 HP 108.0 . . ?
C28 C29 HQ 109.5 . . ?
C28 C29 HR 109.5 . . ?
HQ C29 HR 109.5 . . ?
C28 C29 HS 109.5 . . ?
HQ C29 HS 109.5 . . ?
HR C29 HS 109.5 . . ?
C28 C30 HT 109.5 . . ?
C28 C30 HU 109.5 . . ?
HT C30 HU 109.5 . . ?
C28 C30 HV 109.5 . . ?
HT C30 HV 109.5 . . ?
HU C30 HV 109.5 . . ?
C32 C31 C33 111.3(4) . . ?
C32 C31 C34 109.2(4) . . ?
C33 C31 C34 109.4(4) . . ?
C32 C31 P4 110.5(3) . . ?
C33 C31 P4 109.2(3) . . ?
C34 C31 P4 107.1(3) . . ?
C31 C32 HW 109.5 . . ?
C31 C32 HX 109.5 . . ?
HW C32 HX 109.5 . . ?
C31 C32 HY 109.5 . . ?
HW C32 HY 109.5 . . ?
HX C32 HY 109.5 . . ?
C31 C33 HZ 109.5 . . ?
C31 C33 H0AA 109.5 . . ?
HZ C33 H0AA 109.5 . . ?
C31 C33 H1AA 109.5 . . ?
HZ C33 H1AA 109.5 . . ?
H0AA C33 H1AA 109.5 . . ?
C31 C34 H2AA 109.5 . . ?
C31 C34 H3AA 109.5 . . ?
H2AA C34 H3AA 109.5 . . ?
C31 C34 H4AA 109.5 . . ?
H2AA C34 H4AA 109.5 . . ?
H3AA C34 H4AA 109.5 . . ?
N7 C35 C37 111.2(3) . . ?
N7 C35 C36 111.0(3) . . ?
C37 C35 C36 109.9(4) . . ?
N7 C35 H5AA 108.2 . . ?
C37 C35 H5AA 108.2 . . ?
C36 C35 H5AA 108.2 . . ?
C35 C36 H6AA 109.5 . . ?
C35 C36 H7AA 109.5 . . ?
H6AA C36 H7AA 109.5 . . ?
C35 C36 H8AA 109.5 . . ?
H6AA C36 H8AA 109.5 . . ?
H7AA C36 H8AA 109.5 . . ?
C35 C37 H9AA 109.5 . . ?
C35 C37 H0BA 109.5 . . ?
H9AA C37 H0BA 109.5 . . ?
C35 C37 H1BA 109.5 . . ?
H9AA C37 H1BA 109.5 . . ?
H0BA C37 H1BA 109.5 . . ?
N8 C38 C40 110.9(3) . . ?
N8 C38 C39 109.3(3) . . ?
C40 C38 C39 111.6(4) . . ?
N8 C38 H2BA 108.3 . . ?
C40 C38 H2BA 108.3 . . ?
C39 C38 H2BA 108.3 . . ?
C38 C39 H3BA 109.5 . . ?
C38 C39 H4BA 109.5 . . ?
H3BA C39 H4BA 109.5 . . ?
C38 C39 H5BA 109.5 . . ?
H3BA C39 H5BA 109.5 . . ?
H4BA C39 H5BA 109.5 . . ?
C38 C40 H6BA 109.5 . . ?
C38 C40 H7BA 109.5 . . ?
H6BA C40 H7BA 109.5 . . ?
C38 C40 H8BA 109.5 . . ?
H6BA C40 H8BA 109.5 . . ?
H7BA C40 H8BA 109.5 . . ?
C5 N1 P1 129.0(3) . . ?
C5 N1 H1 116(3) . . ?
P1 N1 H1 115(3) . . ?
C8 N2 P1 122.6(3) . . ?
C8 N2 H2 115(3) . . ?
P1 N2 H2 119(3) . . ?
C15 N3 P2 123.1(3) . . ?
C15 N3 H3 116(3) . . ?
P2 N3 H3 117(3) . . ?
C18 N4 P2 127.8(3) . . ?
C18 N4 H4 114(4) . . ?
P2 N4 H4 118(4) . . ?
C25 N5 P3 125.8(3) . . ?
C25 N5 H4CA 117(4) . . ?
P3 N5 H4CA 117(4) . . ?
C28 N6 P3 122.9(3) . . ?
C28 N6 H1CA 118(3) . . ?
P3 N6 H1CA 113(3) . . ?
C35 N7 P4 125.3(3) . . ?
C35 N7 H3CA 116(3) . . ?
P4 N7 H3CA 118(3) . . ?
C38 N8 P4 122.6(3) . . ?
C38 N8 H2CA 111(4) . . ?
P4 N8 H2CA 122(4) . . ?
P1 O1 Tb1 149.88(16) . . ?
P2 O2 Tb1 155.01(17) . . ?
Tb1 O5 H5A 116(4) . . ?
Tb1 O5 H5B 122(4) . . ?
H5A O5 H5B 112(5) . . ?
Tb1 O6 H6D 127(4) . . ?
Tb1 O6 H6E 125(3) . . ?
H6D O6 H6E 105(5) . . ?
Tb1 O7 H7D 122(4) . . ?
Tb1 O7 H7E 118(4) . . ?
H7D O7 H7E 119(5) . . ?
Tb1 O8 H8A 121(4) . . ?
Tb1 O8 H8B 119(5) . . ?
H8A O8 H8B 115(6) . . ?
Tb1 O9 H9D 124(3) . . ?
Tb1 O9 H9E 122(3) . . ?
H9D O9 H9E 114(5) . . ?
H9BA O10 H0CA 109.5 . . ?
O1 P1 N2 115.91(16) . . ?
O1 P1 N1 106.59(15) . . ?
N2 P1 N1 107.36(18) . . ?
O1 P1 C1 108.63(17) . . ?
N2 P1 C1 106.44(17) . . ?
N1 P1 C1 112.02(18) . . ?
O2 P2 N3 116.25(16) . . ?
O2 P2 N4 106.60(16) . . ?
N3 P2 N4 106.93(17) . . ?
O2 P2 C11 107.66(16) . . ?
N3 P2 C11 106.28(17) . . ?
N4 P2 C11 113.34(18) . . ?
O3 P3 N6 116.99(18) . . ?
O3 P3 N5 108.37(17) . . ?
N6 P3 N5 104.83(19) . . ?
O3 P3 C21 109.4(2) . . ?
N6 P3 C21 106.0(2) . . ?
N5 P3 C21 111.2(2) . . ?
O4 P4 N8 116.84(17) . . ?
O4 P4 N7 109.19(16) . . ?
N8 P4 N7 104.97(17) . . ?
O4 P4 C31 109.09(18) . . ?
N8 P4 C31 105.17(18) . . ?
N7 P4 C31 111.52(19) . . ?
O2 Tb1 O1 174.67(9) . . ?
O2 Tb1 O6 85.84(10) . . ?
O1 Tb1 O6 89.09(10) . . ?
O2 Tb1 O8 87.62(11) . . ?
O1 Tb1 O8 95.62(11) . . ?
O6 Tb1 O8 144.72(10) . . ?
O2 Tb1 O9 93.05(10) . . ?
O1 Tb1 O9 91.95(10) . . ?
O6 Tb1 O9 142.05(10) . . ?
O8 Tb1 O9 72.88(10) . . ?
O2 Tb1 O5 92.57(10) . . ?
O1 Tb1 O5 87.28(10) . . ?
O6 Tb1 O5 70.66(10) . . ?
O8 Tb1 O5 144.33(10) . . ?
O9 Tb1 O5 71.50(10) . . ?
O2 Tb1 O7 88.88(10) . . ?
O1 Tb1 O7 88.11(10) . . ?
O6 Tb1 O7 73.48(10) . . ?
O8 Tb1 O7 71.77(10) . . ?
O9 Tb1 O7 144.47(10) . . ?
O5 Tb1 O7 143.90(10) . . ?

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
C6 C5 N1 P1 112.9(4) . . . . ?
C7 C5 N1 P1 -123.6(4) . . . . ?
C9 C8 N2 P1 135.1(3) . . . . ?
C10 C8 N2 P1 -100.7(4) . . . . ?
C16 C15 N3 P2 -102.7(4) . . . . ?
C17 C15 N3 P2 133.7(3) . . . . ?
C19 C18 N4 P2 118.9(4) . . . . ?
C20 C18 N4 P2 -118.6(4) . . . . ?
C27 C25 N5 P3 -101.7(4) . . . . ?
C26 C25 N5 P3 134.4(4) . . . . ?
C30 C28 N6 P3 126.2(5) . . . . ?
C29 C28 N6 P3 -109.4(4) . . . . ?
C37 C35 N7 P4 -103.5(4) . . . . ?
C36 C35 N7 P4 133.8(3) . . . . ?
C40 C38 N8 P4 -94.1(4) . . . . ?
C39 C38 N8 P4 142.5(3) . . . . ?
Tb1 O1 P1 N2 -121.1(3) . . . . ?
Tb1 O1 P1 N1 -1.7(4) . . . . ?
Tb1 O1 P1 C1 119.2(3) . . . . ?
C8 N2 P1 O1 49.8(4) . . . . ?
C8 N2 P1 N1 -69.1(3) . . . . ?
C8 N2 P1 C1 170.8(3) . . . . ?
C5 N1 P1 O1 -154.2(3) . . . . ?
C5 N1 P1 N2 -29.3(4) . . . . ?
C5 N1 P1 C1 87.2(4) . . . . ?
C4 C1 P1 O1 62.4(3) . . . . ?
C2 C1 P1 O1 -175.6(3) . . . . ?
C3 C1 P1 O1 -56.8(3) . . . . ?
C4 C1 P1 N2 -63.0(3) . . . . ?
C2 C1 P1 N2 58.9(3) . . . . ?
C3 C1 P1 N2 177.8(3) . . . . ?
C4 C1 P1 N1 179.9(3) . . . . ?
C2 C1 P1 N1 -58.1(3) . . . . ?
C3 C1 P1 N1 60.7(3) . . . . ?
Tb1 O2 P2 N3 -124.0(4) . . . . ?
Tb1 O2 P2 N4 -5.0(4) . . . . ?
Tb1 O2 P2 C11 117.0(4) . . . . ?
C15 N3 P2 O2 48.8(4) . . . . ?
C15 N3 P2 N4 -70.1(3) . . . . ?
C15 N3 P2 C11 168.5(3) . . . . ?
C18 N4 P2 O2 -157.7(3) . . . . ?
C18 N4 P2 N3 -32.7(4) . . . . ?
C18 N4 P2 C11 84.1(4) . . . . ?
C14 C11 P2 O2 -178.4(3) . . . . ?
C12 C11 P2 O2 59.8(3) . . . . ?
C13 C11 P2 O2 -59.0(3) . . . . ?
C14 C11 P2 N3 56.4(3) . . . . ?
C12 C11 P2 N3 -65.4(3) . . . . ?
C13 C11 P2 N3 175.8(3) . . . . ?
C14 C11 P2 N4 -60.7(3) . . . . ?
C12 C11 P2 N4 177.4(3) . . . . ?
C13 C11 P2 N4 58.6(3) . . . . ?
C28 N6 P3 O3 55.5(4) . . . . ?
C28 N6 P3 N5 -64.6(4) . . . . ?
C28 N6 P3 C21 177.7(3) . . . . ?
C25 N5 P3 O3 28.7(4) . . . . ?
C25 N5 P3 N6 154.3(3) . . . . ?
C25 N5 P3 C21 -91.5(4) . . . . ?
C23 C21 P3 O3 176.4(3) . . . . ?
C24 C21 P3 O3 -64.0(4) . . . . ?
C22 C21 P3 O3 53.6(4) . . . . ?
C23 C21 P3 N6 49.5(4) . . . . ?
C24 C21 P3 N6 169.0(3) . . . . ?
C22 C21 P3 N6 -73.4(4) . . . . ?
C23 C21 P3 N5 -63.9(4) . . . . ?
C24 C21 P3 N5 55.6(4) . . . . ?
C22 C21 P3 N5 173.2(3) . . . . ?
C38 N8 P4 O4 48.6(4) . . . . ?
C38 N8 P4 N7 -72.5(3) . . . . ?
C38 N8 P4 C31 169.7(3) . . . . ?
C35 N7 P4 O4 30.1(4) . . . . ?
C35 N7 P4 N8 156.1(3) . . . . ?
C35 N7 P4 C31 -90.5(4) . . . . ?
C32 C31 P4 O4 -179.9(3) . . . . ?
C33 C31 P4 O4 57.4(4) . . . . ?
C34 C31 P4 O4 -61.0(3) . . . . ?
C32 C31 P4 N8 54.0(3) . . . . ?
C33 C31 P4 N8 -68.7(4) . . . . ?
C34 C31 P4 N8 172.9(3) . . . . ?
C32 C31 P4 N7 -59.2(4) . . . . ?
C33 C31 P4 N7 178.1(3) . . . . ?
C34 C31 P4 N7 59.7(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
C14 H14A I1 0.98 3.13 4.084(4) 164.1 1_554
C22 HB I2 0.98 3.10 4.048(5) 162.6 .
C26 HL I1 0.98 3.32 4.295(5) 172.4 2_666
O10 H9BA I2 0.87 2.79 3.645(5) 166.8 .
O10 H0CA I1 0.87 3.02 3.889(4) 174.8 2_656
N6 H1CA I2 0.89(5) 2.88(5) 3.747(4) 164(4) .
O7 H7D I3 0.78(5) 2.70(5) 3.481(3) 176(5) .
O7 H7E I2 0.829(19) 2.61(2) 3.441(3) 177(6) .
O5 H5A O4 0.78(6) 1.83(6) 2.605(4) 174(6) 1_545
O5 H5B I1 0.83(6) 2.66(6) 3.475(3) 168(5) 2_656
O6 H6D I1 0.80(5) 2.69(6) 3.467(3) 164(5) 2_656
O6 H6E I2 0.823(19) 2.55(2) 3.366(3) 174(4) .
N8 H2CA O10 0.78(5) 2.29(5) 3.062(5) 171(5) 1_665
N2 H2 I3 0.89(5) 3.05(5) 3.907(3) 162(4) 2_766
N3 H3 I1 0.92(5) 3.00(5) 3.864(3) 158(4) 1_554
N7 H3CA I3 0.857(19) 3.18(2) 4.019(3) 167(4) .
O8 H8A I3 0.76(5) 2.72(5) 3.473(3) 170(5) .
O8 H8B O3 0.81(8) 1.82(8) 2.624(4) 169(8) 1_655
O9 H9D O3 0.84(5) 1.86(5) 2.663(4) 161(5) 1_655
O9 H9E O4 0.73(5) 1.99(5) 2.697(4) 164(5) 1_545

_refine_diff_density_max         1.507
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_SKG-Ho-Y
_database_code_depnum_ccdc_archive 'CCDC 1548008'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H60 Ho0.10 N4 O7 P2 Y0.90, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 Ho0.10 I3 N8 O10 P4 Y0.90'
_chemical_formula_weight         1466.46
_chemical_melting_point          ?
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'
Ho Ho -0.2175 4.6783 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.743(2)
_cell_length_b                   14.745(2)
_cell_length_c                   20.690(4)
_cell_angle_alpha                92.443(14)
_cell_angle_beta                 108.156(12)
_cell_angle_gamma                114.930(10)
_cell_volume                     3538.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26870
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9400
_reflns_number_total             12193
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.229
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²+74.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{Ho1, Y1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ho1) = Uanis(Y1)
4. Others
 Fixed Sof: Y1(0.9) Ho1(0.1)
5.a Riding coordinates:
 N3(H3), N1(H1), N6(H6), N4(H4), N7(H7), N5(H5C), N8(H8C), N2(H2)
5.b Free rotating group:
 O10(H10D,H10E)
5.c Rotating group:
 O6(H6A,H6B), O5(H5A,H5B), O7(H7A,H7B), O9(H9A,H9B), O8(H8A,H8B)
5.d Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C38(H38), C28(H28), C25(H25), C5(H5), C8(H8), C35(H35)
5.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C10(H10A,H10B,
 H10C), C6(H6C,H6D,H6E), C27(H27A,H27B,H27C), C9(H9C,H9D,H9E), C29(H29A,H29B,
 H29C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C), C13(H13A,
 H13B,H13C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C),
 C7(H7C,H7D,H7E), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C),
  C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C39(H39A,H39B,
 H39C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.34883(8) 0.74669(7) 0.75381(5) 0.0188(2) Uani 0.9 1 d . . P A 2
Ho1 Ho 0.34883(8) 0.74669(7) 0.75381(5) 0.0188(2) Uani 0.1 1 d . . P A 1
I3 I 0.01357(7) 0.39124(6) 0.67241(4) 0.0368(2) Uani 1 1 d . . . . .
I2 I 0.00156(9) 0.76642(8) 0.76421(8) 0.0660(4) Uani 1 1 d . . . . .
I1 I 0.46969(8) 1.12408(6) 0.81665(4) 0.0363(2) Uani 1 1 d . . . . .
P3 P 0.4914(2) 0.4465(2) 0.71612(15) 0.0235(6) Uani 1 1 d . . . . .
P1 P 0.3798(3) 0.7037(2) 0.92792(15) 0.0248(6) Uani 1 1 d . . . . .
P2 P 0.2635(2) 0.7785(2) 0.57484(14) 0.0220(6) Uani 1 1 d . . . . .
P4 P 0.8085(3) -0.0268(2) 0.77581(16) 0.0281(7) Uani 1 1 d . . . . .
O6 O 0.5099(6) 0.7299(5) 0.7513(4) 0.0247(16) Uani 1 1 d . . . . .
H6A H 0.5638 0.7955 0.7373 0.037 Uiso 1 1 d GR . . A .
H6B H 0.5142 0.6733 0.7639 0.037 Uiso 1 1 d GR . . . .
O1 O 0.3976(7) 0.7526(6) 0.8669(4) 0.0259(17) Uani 1 1 d . . . . .
O5 O 0.3021(7) 0.5730(6) 0.7385(4) 0.0290(18) Uani 1 1 d . . . . .
H5A H 0.2293 0.5444 0.7199 0.044 Uiso 1 1 d GR . . A .
H5B H 0.3368 0.5310 0.7382 0.044 Uiso 1 1 d GR . . . .
O3 O 0.4654(7) 0.5323(6) 0.7327(4) 0.0308(18) Uani 1 1 d . . . . .
C36 C 0.9038(16) -0.0247(16) 0.6211(9) 0.077(6) Uani 1 1 d . . . . .
H36A H 0.9576 -0.0541 0.6293 0.115 Uiso 1 1 calc GR . . . .
H36B H 0.9451 0.0468 0.6453 0.115 Uiso 1 1 calc GR . . . .
H36C H 0.8696 -0.0287 0.5712 0.115 Uiso 1 1 calc GR . . . .
O4 O 0.6828(7) -0.0894(6) 0.7638(5) 0.0341(19) Uani 1 1 d . . . . .
O7 O 0.4946(7) 0.9106(6) 0.7660(5) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.4648 0.9490 0.7441 0.054 Uiso 1 1 d GR . . A .
H7B H 0.5443 0.9075 0.7480 0.054 Uiso 1 1 d GR . . . .
C15 C 0.2863(11) 0.9730(9) 0.5587(6) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.2258 0.9324 0.5125 0.037 Uiso 1 1 calc R . . . .
O10 O 0.8135(11) 0.4932(10) 0.7071(8) 0.075(4) Uani 1 1 d . . . . .
H10D H 0.8396 0.5580 0.7064 0.112 Uiso 1 1 d G . . . .
H10E H 0.8400 0.4662 0.6832 0.112 Uiso 1 1 d G . . . .
C18 C 0.0388(10) 0.7327(10) 0.5478(6) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.0763 0.7772 0.5951 0.039 Uiso 1 1 calc R . . . .
C37 C 0.7495(13) -0.1959(12) 0.6167(9) 0.057(4) Uani 1 1 d . . . . .
H37A H 0.7167 -0.2059 0.5661 0.086 Uiso 1 1 calc GR . . . .
H37B H 0.6878 -0.2313 0.6343 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.8049 -0.2235 0.6294 0.086 Uiso 1 1 calc GR . . . .
O9 O 0.1553(6) 0.6502(6) 0.7414(4) 0.0298(18) Uani 1 1 d . . . . .
H9A H 0.1148 0.5757 0.7366 0.045 Uiso 1 1 d GR . . A .
H9B H 0.1002 0.6769 0.7400 0.045 Uiso 1 1 d GR . . . .
O8 O 0.2782(7) 0.8643(6) 0.7684(5) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.2207 0.8543 0.7865 0.051 Uiso 1 1 d GR . . A .
H8B H 0.3041 0.9294 0.7574 0.051 Uiso 1 1 d GR . . . .
N3 N 0.3169(8) 0.9023(7) 0.5996(5) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.3925 0.9286 0.6169 0.034 Uiso 1 1 d R . . . .
N1 N 0.3567(9) 0.7646(7) 0.9839(5) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.4225 0.8143 1.0125 0.033 Uiso 1 1 d R . . . .
C30 C 0.7367(11) 0.4334(12) 0.8643(8) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.6842 0.3600 0.8496 0.065 Uiso 1 1 calc GR . . . .
H30B H 0.7698 0.4518 0.9151 0.065 Uiso 1 1 calc GR . . . .
H30C H 0.7986 0.4500 0.8460 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.7623(11) 0.1381(9) 0.7724(7) 0.034(3) Uani 1 1 d . . . . .
H38 H 0.7196 0.1024 0.8023 0.041 Uiso 1 1 calc R . . . .
C28 C 0.6725(11) 0.4910(9) 0.8374(6) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.6095 0.4724 0.8564 0.041 Uiso 1 1 calc R . . . .
C21 C 0.4793(11) 0.4309(9) 0.6255(6) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.2837(7) 0.7374(6) 0.6410(4) 0.0288(18) Uani 1 1 d . . . . .
N6 N 0.6183(8) 0.4594(7) 0.7598(5) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.6675 0.4969 0.7413 0.031 Uiso 1 1 d R . . . .
N4 N 0.1298(8) 0.7364(7) 0.5229(5) 0.0221(19) Uani 1 1 d . . . . .
H4 H 0.1061 0.6770 0.4969 0.027 Uiso 1 1 d R . . . .
N7 N 0.8588(9) -0.0655(8) 0.7250(6) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.8667 -0.1192 0.7371 0.045 Uiso 1 1 d R . . . .
N5 N 0.4021(8) 0.3421(7) 0.7323(6) 0.032(2) Uani 1 1 d . . . . .
H5C H 0.4011 0.2890 0.7104 0.039 Uiso 1 1 d R . . . .
C11 C 0.3346(10) 0.7435(9) 0.5246(6) 0.029(3) Uani 1 1 d . . . . .
C25 C 0.2841(10) 0.3170(8) 0.7264(6) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.2607 0.3641 0.6998 0.035 Uiso 1 1 calc R . . . .
C5 C 0.2689(11) 0.8025(10) 0.9624(7) 0.034(3) Uani 1 1 d . . . . .
H5 H 0.2156 0.7662 0.9138 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3211(11) 0.7843(9) 0.4573(6) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.2399 0.7500 0.4265 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.3675 0.7709 0.4342 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.3472 0.8580 0.4680 0.049 Uiso 1 1 calc GR . . . .
N8 N 0.8301(9) 0.0869(7) 0.7619(5) 0.033(2) Uani 1 1 d . . . . .
H8C H 0.9038 0.1296 0.7827 0.039 Uiso 1 1 d R . . . .
N2 N 0.2671(9) 0.5916(7) 0.8948(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.2889 0.5505 0.8782 0.039 Uiso 1 1 d R . . . .
C4 C 0.5293(14) 0.6321(11) 0.9253(7) 0.045(3) Uani 1 1 d . . . . .
H4A H 0.4605 0.5664 0.9038 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.5953 0.6204 0.9496 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.5451 0.6707 0.8892 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.6115(12) 0.8003(11) 1.0059(8) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.6221 0.8347 0.9673 0.068 Uiso 1 1 calc GR . . . .
H2B H 0.6813 0.7946 1.0313 0.068 Uiso 1 1 calc GR . . . .
H2C H 0.5967 0.8401 1.0374 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.3530(12) 0.4038(12) 0.5804(7) 0.047(3) Uani 1 1 d . . . . .
H23A H 0.3005 0.3392 0.5882 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.3437 0.3969 0.5313 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.3353 0.4581 0.5934 0.071 Uiso 1 1 calc GR . . . .
C1 C 0.5089(11) 0.6934(9) 0.9775(6) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.0664(13) 0.5220(12) 0.8892(8) 0.052(4) Uani 1 1 d . . . . .
H10A H 0.0716 0.5901 0.8872 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.0158 0.4871 0.9141 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.0349 0.4823 0.8419 0.079 Uiso 1 1 calc GR . . . .
C6 C 0.1988(14) 0.7764(13) 1.0095(8) 0.054(4) Uani 1 1 d . . . . .
H6C H 0.1619 0.7023 1.0064 0.082 Uiso 1 1 calc GR . . . .
H6D H 0.1396 0.7996 0.9948 0.082 Uiso 1 1 calc GR . . . .
H6E H 0.2499 0.8104 1.0576 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.2788(14) 0.3327(11) 0.7968(7) 0.048(4) Uani 1 1 d . . . . .
H27A H 0.2954 0.2832 0.8223 0.072 Uiso 1 1 calc GR . . . .
H27B H 0.2016 0.3229 0.7920 0.072 Uiso 1 1 calc GR . . . .
H27C H 0.3359 0.4021 0.8222 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.1775(14) 0.4257(10) 0.9267(8) 0.048(4) Uani 1 1 d . . . . .
H9C H 0.1484 0.3890 0.8787 0.072 Uiso 1 1 calc GR . . . .
H9D H 0.1253 0.3877 0.9499 0.072 Uiso 1 1 calc GR . . . .
H9E H 0.2544 0.4322 0.9515 0.072 Uiso 1 1 calc GR . . . .
C29 C 0.7475(13) 0.6060(10) 0.8589(8) 0.048(4) Uani 1 1 d . . . . .
H29A H 0.7759 0.6264 0.9096 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.7020 0.6405 0.8374 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.8130 0.6253 0.8436 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.1844(12) 0.5318(9) 0.9264(7) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.2126 0.5674 0.9756 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1999(12) 0.2073(9) 0.6872(8) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.1990 0.1997 0.6397 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.1224 0.1918 0.6858 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.2242 0.1601 0.7110 0.066 Uiso 1 1 calc GR . . . .
C31 C 0.8988(12) -0.0213(10) 0.8655(7) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.4897(13) 0.6365(10) 1.0362(7) 0.041(3) Uani 1 1 d . . . . .
H3A H 0.4757 0.6757 1.0686 0.062 Uiso 1 1 calc GR . . . .
H3B H 0.5582 0.6285 1.0609 0.062 Uiso 1 1 calc GR . . . .
H3C H 0.4229 0.5691 1.0166 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.5036(15) 0.3433(12) 0.6071(8) 0.055(4) Uani 1 1 d . . . . .
H22A H 0.5817 0.3579 0.6370 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.4969 0.3357 0.5584 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.4477 0.2798 0.6141 0.083 Uiso 1 1 calc GR . . . .
C35 C 0.8098(11) -0.0837(10) 0.6480(7) 0.038(3) Uani 1 1 d . . . . .
H35 H 0.7516 -0.0573 0.6347 0.045 Uiso 1 1 calc R . . . .
C13 C 0.2832(14) 0.6268(10) 0.5070(8) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.2925 0.6004 0.5500 0.067 Uiso 1 1 calc GR . . . .
H13B H 0.3231 0.6079 0.4812 0.067 Uiso 1 1 calc GR . . . .
H13C H 0.2011 0.5974 0.4785 0.067 Uiso 1 1 calc GR . . . .
C20 C -0.0316(12) 0.7759(12) 0.4987(8) 0.050(4) Uani 1 1 d . . . . .
H20A H 0.0190 0.8464 0.4982 0.075 Uiso 1 1 calc GR . . . .
H20B H -0.0921 0.7746 0.5147 0.075 Uiso 1 1 calc GR . . . .
H20C H -0.0668 0.7344 0.4517 0.075 Uiso 1 1 calc GR . . . .
C32 C 0.8647(15) -0.1292(12) 0.8781(8) 0.050(4) Uani 1 1 d . . . . .
H32A H 0.7810 -0.1656 0.8659 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.9034 -0.1268 0.9272 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.8875 -0.1649 0.8493 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.4625(11) 0.7902(12) 0.5703(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.4910 0.8627 0.5886 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.5061 0.7832 0.5425 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.4722 0.7546 0.6089 0.063 Uiso 1 1 calc GR . . . .
C7 C 0.3264(14) 0.9163(11) 0.9633(9) 0.053(4) Uani 1 1 d . . . . .
H7C H 0.3669 0.9543 1.0115 0.080 Uiso 1 1 calc GR . . . .
H7D H 0.2677 0.9370 0.9393 0.080 Uiso 1 1 calc GR . . . .
H7E H 0.3815 0.9311 0.9397 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.3924(13) 1.0534(10) 0.5466(8) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.4580 1.0839 0.5908 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.3748 1.1069 0.5276 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.4116 1.0206 0.5136 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.5612(13) 0.5325(12) 0.6131(7) 0.050(4) Uani 1 1 d . . . . .
H24A H 0.5379 0.5849 0.6212 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.5576 0.5234 0.5650 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.6401 0.5537 0.6450 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.2383(15) 1.0252(11) 0.5948(8) 0.053(4) Uani 1 1 d . . . . .
H17A H 0.1664 0.9741 0.5977 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.2229 1.0745 0.5684 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.2942 1.0610 0.6417 0.080 Uiso 1 1 calc GR . . . .
C33 C 0.8640(16) 0.0343(13) 0.9136(8) 0.054(4) Uani 1 1 d . . . . .
H33A H 0.8814 0.1030 0.9045 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.9075 0.0391 0.9623 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.7813 -0.0046 0.9042 0.081 Uiso 1 1 calc GR . . . .
C40 C 0.8453(17) 0.2479(10) 0.8105(10) 0.068(5) Uani 1 1 d . . . . .
H40A H 0.8958 0.2484 0.8561 0.102 Uiso 1 1 calc GR . . . .
H40B H 0.8015 0.2835 0.8165 0.102 Uiso 1 1 calc GR . . . .
H40C H 0.8920 0.2826 0.7833 0.102 Uiso 1 1 calc GR . . . .
C34 C 1.0250(13) 0.0378(13) 0.8778(8) 0.058(4) Uani 1 1 d . . . . .
H34A H 1.0476 -0.0030 0.8527 0.087 Uiso 1 1 calc GR . . . .
H34B H 1.0699 0.0530 0.9276 0.087 Uiso 1 1 calc GR . . . .
H34C H 1.0396 0.1017 0.8611 0.087 Uiso 1 1 calc GR . . . .
C39 C 0.6745(16) 0.1315(15) 0.7027(9) 0.066(5) Uani 1 1 d . . . . .
H39A H 0.7149 0.1747 0.6755 0.099 Uiso 1 1 calc GR . . . .
H39B H 0.6218 0.1551 0.7111 0.099 Uiso 1 1 calc GR . . . .
H39C H 0.6305 0.0606 0.6771 0.099 Uiso 1 1 calc GR . . . .
C19 C -0.0362(14) 0.6239(12) 0.5529(9) 0.064(5) Uani 1 1 d . . . . .
H19A H -0.0779 0.5804 0.5063 0.095 Uiso 1 1 calc GR . . . .
H19B H -0.0914 0.6241 0.5734 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.0128 0.5973 0.5821 0.095 Uiso 1 1 calc GR . . . .


_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
Y1 O6 2.345(7) . ?
Y1 O1 2.210(7) . ?
Y1 O5 2.343(7) . ?
Y1 O7 2.339(8) . ?
Y1 O9 2.349(7) . ?
Y1 O8 2.366(8) . ?
Y1 O2 2.199(8) . ?
Ho1 O6 2.345(7) . ?
Ho1 O1 2.210(7) . ?
Ho1 O5 2.343(7) . ?
Ho1 O7 2.339(8) . ?
Ho1 O9 2.349(7) . ?
Ho1 O8 2.366(8) . ?
Ho1 O2 2.199(8) . ?
P3 O3 1.506(8) . ?
P3 C21 1.825(12) . ?
P3 N6 1.618(9) . ?
P3 N5 1.642(10) . ?
P1 O1 1.516(8) . ?
P1 N1 1.622(9) . ?
P1 N2 1.638(10) . ?
P1 C1 1.826(13) . ?
P2 N3 1.640(10) . ?
P2 O2 1.514(8) . ?
P2 N4 1.634(9) . ?
P2 C11 1.820(12) . ?
P4 O4 1.505(9) . ?
P4 N7 1.626(10) . ?
P4 N8 1.629(11) . ?
P4 C31 1.859(14) . ?
O6 H6A 1.0595 . ?
O6 H6B 0.9040 . ?
O5 H5A 0.8474 . ?
O5 H5B 0.9284 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.51(2) . ?
O7 H7A 0.8912 . ?
O7 H7B 0.8900 . ?
C15 H15 1.0000 . ?
C15 N3 1.484(14) . ?
C15 C16 1.545(17) . ?
C15 C17 1.509(18) . ?
O10 H10D 0.8706 . ?
O10 H10E 0.8695 . ?
C18 H18 1.0000 . ?
C18 N4 1.475(15) . ?
C18 C20 1.529(18) . ?
C18 C19 1.528(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C35 1.504(19) . ?
O9 H9A 0.9822 . ?
O9 H9B 0.9837 . ?
O8 H8A 0.9372 . ?
O8 H8B 0.9382 . ?
N3 H3 0.8800 . ?
N1 H1 0.8802 . ?
N1 C5 1.490(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.475(17) . ?
C38 H38 1.0000 . ?
C38 N8 1.479(15) . ?
C38 C40 1.523(19) . ?
C38 C39 1.53(2) . ?
C28 H28 1.0000 . ?
C28 N6 1.499(15) . ?
C28 C29 1.522(18) . ?
C21 C23 1.555(18) . ?
C21 C22 1.525(18) . ?
C21 C24 1.539(18) . ?
N6 H6 0.8804 . ?
N4 H4 0.8801 . ?
N7 H7 0.8800 . ?
N7 C35 1.485(17) . ?
N5 H5C 0.8799 . ?
N5 C25 1.466(15) . ?
C11 C14 1.529(16) . ?
C11 C13 1.535(17) . ?
C11 C12 1.531(17) . ?
C25 H25 1.0000 . ?
C25 C27 1.494(18) . ?
C25 C26 1.529(16) . ?
C5 H5 1.0000 . ?
C5 C6 1.527(19) . ?
C5 C7 1.521(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N8 H8C 0.8801 . ?
N2 H2 0.8795 . ?
N2 C8 1.471(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C1 1.542(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.533(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 C3 1.532(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.50(2) . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 C8 1.527(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.517(19) . ?
C31 C33 1.565(18) . ?
C31 C34 1.50(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
O6 Y1 O9 142.1(3) . . ?
O6 Y1 O8 144.8(3) . . ?
O1 Y1 O6 92.7(3) . . ?
O1 Y1 O5 88.4(3) . . ?
O1 Y1 O7 94.1(3) . . ?
O1 Y1 O9 88.6(3) . . ?
O1 Y1 O8 87.5(3) . . ?
O5 Y1 O6 71.4(3) . . ?
O5 Y1 O9 70.7(3) . . ?
O5 Y1 O8 143.8(3) . . ?
O7 Y1 O6 72.6(3) . . ?
O7 Y1 O5 144.0(3) . . ?
O7 Y1 O9 145.2(3) . . ?
O7 Y1 O8 72.3(3) . . ?
O9 Y1 O8 73.2(3) . . ?
O2 Y1 O6 92.5(3) . . ?
O2 Y1 O1 174.5(3) . . ?
O2 Y1 O5 91.7(3) . . ?
O2 Y1 O7 89.1(3) . . ?
O2 Y1 O9 86.3(3) . . ?
O2 Y1 O8 89.2(3) . . ?
O6 Ho1 O9 142.1(3) . . ?
O6 Ho1 O8 144.8(3) . . ?
O1 Ho1 O6 92.7(3) . . ?
O1 Ho1 O5 88.4(3) . . ?
O1 Ho1 O7 94.1(3) . . ?
O1 Ho1 O9 88.6(3) . . ?
O1 Ho1 O8 87.5(3) . . ?
O5 Ho1 O6 71.4(3) . . ?
O5 Ho1 O9 70.7(3) . . ?
O5 Ho1 O8 143.8(3) . . ?
O7 Ho1 O6 72.6(3) . . ?
O7 Ho1 O5 144.0(3) . . ?
O7 Ho1 O9 145.2(3) . . ?
O7 Ho1 O8 72.3(3) . . ?
O9 Ho1 O8 73.2(3) . . ?
O2 Ho1 O6 92.5(3) . . ?
O2 Ho1 O1 174.5(3) . . ?
O2 Ho1 O5 91.7(3) . . ?
O2 Ho1 O7 89.1(3) . . ?
O2 Ho1 O9 86.3(3) . . ?
O2 Ho1 O8 89.2(3) . . ?
O3 P3 C21 109.3(5) . . ?
O3 P3 N6 117.1(5) . . ?
O3 P3 N5 108.8(5) . . ?
N6 P3 C21 104.8(5) . . ?
N6 P3 N5 104.8(5) . . ?
N5 P3 C21 111.9(6) . . ?
O1 P1 N1 116.3(5) . . ?
O1 P1 N2 106.1(5) . . ?
O1 P1 C1 109.3(5) . . ?
N1 P1 N2 108.1(6) . . ?
N1 P1 C1 105.2(5) . . ?
N2 P1 C1 112.0(6) . . ?
N3 P2 C11 113.2(5) . . ?
O2 P2 N3 105.9(5) . . ?
O2 P2 N4 116.8(5) . . ?
O2 P2 C11 108.1(5) . . ?
N4 P2 N3 107.1(5) . . ?
N4 P2 C11 106.1(5) . . ?
O4 P4 N7 117.0(5) . . ?
O4 P4 N8 108.6(5) . . ?
O4 P4 C31 110.2(6) . . ?
N7 P4 N8 103.9(6) . . ?
N7 P4 C31 105.5(6) . . ?
N8 P4 C31 111.5(6) . . ?
Y1 O6 H6A 108.8 . . ?
Y1 O6 H6B 116.0 . . ?
Ho1 O6 H6A 108.8 . . ?
Ho1 O6 H6B 116.0 . . ?
H6A O6 H6B 135.1 . . ?
P1 O1 Y1 150.7(5) . . ?
P1 O1 Ho1 150.7(5) . . ?
Y1 O5 H5A 102.4 . . ?
Y1 O5 H5B 140.0 . . ?
Ho1 O5 H5A 102.4 . . ?
Ho1 O5 H5B 140.0 . . ?
H5A O5 H5B 116.0 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
Y1 O7 H7A 110.4 . . ?
Y1 O7 H7B 110.3 . . ?
Ho1 O7 H7A 110.4 . . ?
Ho1 O7 H7B 110.3 . . ?
H7A O7 H7B 108.4 . . ?
N3 C15 H15 108.4 . . ?
N3 C15 C16 110.7(10) . . ?
N3 C15 C17 110.7(11) . . ?
C16 C15 H15 108.4 . . ?
C17 C15 H15 108.4 . . ?
C17 C15 C16 110.1(11) . . ?
H10D O10 H10E 109.5 . . ?
N4 C18 H18 108.5 . . ?
N4 C18 C20 108.3(10) . . ?
N4 C18 C19 110.9(11) . . ?
C20 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C19 C18 C20 112.0(12) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
Y1 O9 H9A 126.0 . . ?
Y1 O9 H9B 126.2 . . ?
Ho1 O9 H9A 126.0 . . ?
Ho1 O9 H9B 126.2 . . ?
H9A O9 H9B 107.8 . . ?
Y1 O8 H8A 126.0 . . ?
Y1 O8 H8B 125.3 . . ?
Ho1 O8 H8A 126.0 . . ?
Ho1 O8 H8B 125.3 . . ?
H8A O8 H8B 108.6 . . ?
P2 N3 H3 108.2 . . ?
C15 N3 P2 127.1(8) . . ?
C15 N3 H3 108.0 . . ?
P1 N1 H1 109.8 . . ?
C5 N1 P1 122.0(8) . . ?
C5 N1 H1 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
N8 C38 H38 108.4 . . ?
N8 C38 C40 108.5(11) . . ?
N8 C38 C39 110.6(11) . . ?
C40 C38 H38 108.4 . . ?
C40 C38 C39 112.3(13) . . ?
C39 C38 H38 108.4 . . ?
C30 C28 H28 108.1 . . ?
C30 C28 N6 109.1(10) . . ?
C30 C28 C29 112.8(12) . . ?
N6 C28 H28 108.1 . . ?
N6 C28 C29 110.4(10) . . ?
C29 C28 H28 108.1 . . ?
C23 C21 P3 107.0(9) . . ?
C22 C21 P3 110.3(10) . . ?
C22 C21 C23 108.7(12) . . ?
C22 C21 C24 112.3(12) . . ?
C24 C21 P3 109.3(9) . . ?
C24 C21 C23 109.1(11) . . ?
P2 O2 Y1 156.0(5) . . ?
P2 O2 Ho1 156.0(5) . . ?
P3 N6 H6 109.6 . . ?
C28 N6 P3 123.1(8) . . ?
C28 N6 H6 109.5 . . ?
P2 N4 H4 109.6 . . ?
C18 N4 P2 122.6(7) . . ?
C18 N4 H4 109.4 . . ?
P4 N7 H7 109.3 . . ?
C35 N7 P4 124.0(9) . . ?
C35 N7 H7 108.6 . . ?
P3 N5 H5C 108.9 . . ?
C25 N5 P3 125.4(8) . . ?
C25 N5 H5C 108.5 . . ?
C14 C11 P2 111.7(8) . . ?
C14 C11 C13 109.2(10) . . ?
C14 C11 C12 109.6(10) . . ?
C13 C11 P2 109.4(8) . . ?
C12 C11 P2 106.9(8) . . ?
C12 C11 C13 110.0(11) . . ?
N5 C25 H25 108.3 . . ?
N5 C25 C27 110.3(11) . . ?
N5 C25 C26 111.3(10) . . ?
C27 C25 H25 108.3 . . ?
C27 C25 C26 110.3(11) . . ?
C26 C25 H25 108.3 . . ?
N1 C5 H5 108.2 . . ?
N1 C5 C6 109.2(11) . . ?
N1 C5 C7 110.5(11) . . ?
C6 C5 H5 108.2 . . ?
C7 C5 H5 108.2 . . ?
C7 C5 C6 112.4(11) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P4 N8 H8C 109.0 . . ?
C38 N8 P4 124.9(8) . . ?
C38 N8 H8C 108.5 . . ?
P1 N2 H2 107.9 . . ?
C8 N2 P1 128.3(8) . . ?
C8 N2 H2 107.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C1 P1 105.7(8) . . ?
C2 C1 P1 109.5(8) . . ?
C2 C1 C4 109.7(12) . . ?
C3 C1 P1 110.3(9) . . ?
C3 C1 C4 110.3(10) . . ?
C3 C1 C2 111.3(11) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C8 C9 H9D 109.5 . . ?
C8 C9 H9E 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C8 C10 111.9(11) . . ?
N2 C8 C9 110.1(11) . . ?
N2 C8 H8 108.4 . . ?
C10 C8 C9 109.6(11) . . ?
C10 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 P4 108.9(10) . . ?
C32 C31 C33 108.0(12) . . ?
C33 C31 P4 104.6(9) . . ?
C34 C31 P4 111.2(10) . . ?
C34 C31 C32 113.0(13) . . ?
C34 C31 C33 110.7(13) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 H35 108.1 . . ?
C37 C35 C36 111.8(13) . . ?
C37 C35 H35 108.1 . . ?
N7 C35 C36 109.6(11) . . ?
N7 C35 C37 111.1(12) . . ?
N7 C35 H35 108.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C7 H7C 109.5 . . ?
C5 C7 H7D 109.5 . . ?
C5 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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 I3 0.85 2.68 3.482(8) 157.5 .
O7 H7A I1 0.89 2.90 3.460(8) 122.7 .
O10 H10D I2 0.87 2.84 3.636(13) 151.9 1_655
C37 H37C I2 0.98 3.28 4.098(17) 141.8 1_645
O9 H9A I3 0.98 2.54 3.456(8) 155.2 .
O9 H9B I2 0.98 2.39 3.351(7) 165.6 .
O8 H8A I2 0.94 2.60 3.421(8) 146.7 .
O8 H8B I1 0.94 2.72 3.483(8) 139.5 .
N7 H7 I2 0.88 2.94 3.732(11) 150.2 1_645
C32 H32C I2 0.98 3.08 4.044(15) 168.2 1_645
C40 H40C I3 0.98 3.33 4.299(16) 171.5 1_655

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
P3 N5 C25 C27 -104.1(12) . . . . ?
P3 N5 C25 C26 133.2(10) . . . . ?
P1 N1 C5 C6 134.8(10) . . . . ?
P1 N1 C5 C7 -101.2(12) . . . . ?
P1 N2 C8 C10 113.2(12) . . . . ?
P1 N2 C8 C9 -124.6(11) . . . . ?
P4 N7 C35 C36 126.8(13) . . . . ?
P4 N7 C35 C37 -109.2(12) . . . . ?
O1 P1 N1 C5 49.6(11) . . . . ?
O1 P1 N2 C8 -152.1(11) . . . . ?
O1 P1 C1 C4 -56.4(10) . . . . ?
O1 P1 C1 C2 61.7(10) . . . . ?
O1 P1 C1 C3 -175.6(8) . . . . ?
O3 P3 C21 C23 -61.0(10) . . . . ?
O3 P3 C21 C22 -179.2(9) . . . . ?
O3 P3 C21 C24 57.0(11) . . . . ?
O3 P3 N6 C28 48.5(11) . . . . ?
O3 P3 N5 C25 30.7(12) . . . . ?
O4 P4 N7 C35 55.3(12) . . . . ?
O4 P4 N8 C38 29.2(12) . . . . ?
O4 P4 C31 C32 52.7(11) . . . . ?
O4 P4 C31 C33 -62.6(11) . . . . ?
O4 P4 C31 C34 177.9(10) . . . . ?
N3 P2 O2 Y1 -4.0(14) . . . . ?
N3 P2 O2 Ho1 -4.0(14) . . . . ?
N3 P2 N4 C18 -70.5(10) . . . . ?
N3 P2 C11 C14 -61.8(10) . . . . ?
N3 P2 C11 C13 177.2(9) . . . . ?
N3 P2 C11 C12 58.1(10) . . . . ?
N1 P1 O1 Y1 -122.4(10) . . . . ?
N1 P1 O1 Ho1 -122.4(10) . . . . ?
N1 P1 N2 C8 -26.7(13) . . . . ?
N1 P1 C1 C4 178.0(9) . . . . ?
N1 P1 C1 C2 -63.9(10) . . . . ?
N1 P1 C1 C3 58.9(9) . . . . ?
C30 C28 N6 P3 141.8(9) . . . . ?
C21 P3 N6 C28 169.9(9) . . . . ?
C21 P3 N5 C25 -90.2(11) . . . . ?
O2 P2 N3 C15 -157.7(9) . . . . ?
O2 P2 N4 C18 47.9(10) . . . . ?
O2 P2 C11 C14 -178.7(8) . . . . ?
O2 P2 C11 C13 60.3(10) . . . . ?
O2 P2 C11 C12 -58.7(9) . . . . ?
N6 P3 C21 C23 172.6(9) . . . . ?
N6 P3 C21 C22 54.5(11) . . . . ?
N6 P3 C21 C24 -69.4(10) . . . . ?
N6 P3 N5 C25 156.8(10) . . . . ?
N4 P2 N3 C15 -32.4(11) . . . . ?
N4 P2 O2 Y1 -123.1(12) . . . . ?
N4 P2 O2 Ho1 -123.1(12) . . . . ?
N4 P2 C11 C14 55.3(9) . . . . ?
N4 P2 C11 C13 -65.7(10) . . . . ?
N4 P2 C11 C12 175.3(8) . . . . ?
N7 P4 N8 C38 154.5(10) . . . . ?
N7 P4 C31 C32 -74.5(11) . . . . ?
N7 P4 C31 C33 170.2(10) . . . . ?
N7 P4 C31 C34 50.7(11) . . . . ?
N5 P3 C21 C23 59.6(10) . . . . ?
N5 P3 C21 C22 -58.5(11) . . . . ?
N5 P3 C21 C24 177.6(9) . . . . ?
N5 P3 N6 C28 -72.2(10) . . . . ?
C11 P2 N3 C15 84.1(11) . . . . ?
C11 P2 O2 Y1 117.5(12) . . . . ?
C11 P2 O2 Ho1 117.5(12) . . . . ?
C11 P2 N4 C18 168.4(9) . . . . ?
N8 P4 N7 C35 -64.4(11) . . . . ?
N8 P4 C31 C32 173.3(9) . . . . ?
N8 P4 C31 C33 58.0(11) . . . . ?
N8 P4 C31 C34 -61.5(11) . . . . ?
N2 P1 O1 Y1 -2.2(11) . . . . ?
N2 P1 O1 Ho1 -2.2(11) . . . . ?
N2 P1 N1 C5 -69.6(10) . . . . ?
N2 P1 C1 C4 60.9(10) . . . . ?
N2 P1 C1 C2 179.0(9) . . . . ?
N2 P1 C1 C3 -58.3(10) . . . . ?
C1 P1 O1 Y1 118.7(10) . . . . ?
C1 P1 O1 Ho1 118.7(10) . . . . ?
C1 P1 N1 C5 170.7(9) . . . . ?
C1 P1 N2 C8 88.7(12) . . . . ?
C29 C28 N6 P3 -93.7(12) . . . . ?
C31 P4 N7 C35 178.2(10) . . . . ?
C31 P4 N8 C38 -92.3(11) . . . . ?
C20 C18 N4 P2 134.1(9) . . . . ?
C16 C15 N3 P2 -118.3(11) . . . . ?
C17 C15 N3 P2 119.4(11) . . . . ?
C40 C38 N8 P4 134.8(11) . . . . ?
C39 C38 N8 P4 -101.5(13) . . . . ?
C19 C18 N4 P2 -102.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
