# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_100312a
_database_code_depnum_ccdc_archive 'CCDC 2351265'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-06-12 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         'C62 H51 N2 O6 Pr'
_chemical_formula_sum            'C62 H51 N2 O6 Pr'
_chemical_formula_weight         1060.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.5474(5)
_cell_length_b                   20.9047(10)
_cell_length_c                   12.6813(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.922(5)
_cell_angle_gamma                90
_cell_volume                     2527.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4663
_cell_measurement_theta_min      3.2106
_cell_measurement_theta_max      26.3152

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.645
_exptl_transmission_factor_max   0.662
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.019
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9016
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.217
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_full        25.093
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_point_group_measured_fraction_full 0.738
_reflns_number_total             6656
_reflns_number_gt                5447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.436
_reflns_Friedel_fraction_max     0.462
_reflns_Friedel_fraction_full    0.462

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0001P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.001(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6656
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0319
_refine_ls_wR_factor_gt          0.0312
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3182(8) 0.6415(4) 0.8678(7) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.3313(8) 0.6253(4) 0.9832(7) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.4178(6) 0.5793(3) 1.0257(5) 0.0509(15) Uani 1 1 d . . . . .
H3 H 0.4730 0.5558 0.9813 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4261(7) 0.5667(3) 1.1313(5) 0.0642(18) Uani 1 1 d . . . . .
H4 H 0.4892 0.5362 1.1582 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3422(11) 0.5985(5) 1.1977(8) 0.094(4) Uani 1 1 d . . . . .
H5 H 0.3445 0.5889 1.2694 0.112 Uiso 1 1 calc R U . . .
C6 C 0.2546(11) 0.6449(4) 1.1563(8) 0.088(4) Uani 1 1 d . . . . .
H6 H 0.1981 0.6675 1.2009 0.105 Uiso 1 1 calc R U . . .
C7 C 0.2482(8) 0.6590(4) 1.0498(7) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.1884 0.6909 1.0231 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3586(5) 0.5956(2) 0.7942(4) 0.0364(13) Uani 1 1 d . . . . .
H8 H 0.3981 0.5579 0.8210 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3448(5) 0.6015(2) 0.6848(4) 0.0335(13) Uani 1 1 d . . . . .
C10 C 0.3793(5) 0.5457(2) 0.6160(4) 0.0362(13) Uani 1 1 d . . . . .
C11 C 0.3724(6) 0.4835(2) 0.6513(4) 0.0579(16) Uani 1 1 d . . . . .
H11 H 0.3438 0.4755 0.7190 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4073(6) 0.4326(3) 0.5876(5) 0.0680(19) Uani 1 1 d . . . . .
H12 H 0.3995 0.3908 0.6116 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4531(6) 0.4444(3) 0.4900(5) 0.0626(19) Uani 1 1 d . . . . .
H13 H 0.4799 0.4108 0.4474 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4595(7) 0.5065(3) 0.4544(5) 0.071(2) Uani 1 1 d . . . . .
H14 H 0.4890 0.5144 0.3868 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4237(6) 0.5565(3) 0.5159(4) 0.0570(17) Uani 1 1 d . . . . .
H15 H 0.4292 0.5980 0.4904 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6378(5) 0.7026(2) 0.7113(4) 0.0346(14) Uani 1 1 d . . . . .
C17 C 0.7445(6) 0.6694(3) 0.7846(6) 0.0344(18) Uani 1 1 d . . . . .
C18 C 0.8683(6) 0.6463(3) 0.7525(5) 0.0494(17) Uani 1 1 d . . . . .
H18 H 0.8901 0.6509 0.6823 0.059 Uiso 1 1 calc R U . . .
C19 C 0.9615(6) 0.6162(3) 0.8218(6) 0.067(2) Uani 1 1 d . . . . .
H19 H 1.0453 0.6003 0.7983 0.080 Uiso 1 1 calc R U . . .
C20 C 0.9313(8) 0.6099(3) 0.9246(6) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.9948 0.5893 0.9712 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8082(9) 0.6333(4) 0.9609(7) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.7884 0.6293 1.0317 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7134(6) 0.6633(3) 0.8894(5) 0.0457(16) Uani 1 1 d . . . . .
H22 H 0.6293 0.6793 0.9124 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6481(5) 0.6957(2) 0.6012(4) 0.0396(14) Uani 1 1 d . . . . .
H23 H 0.7175 0.6687 0.5778 0.048 Uiso 1 1 calc R U . . .
C24 C 0.5623(5) 0.7262(2) 0.5258(4) 0.0387(14) Uani 1 1 d . . . . .
C25 C 0.5925(5) 0.7174(2) 0.4116(4) 0.0409(14) Uani 1 1 d . . . . .
C26 C 0.6804(6) 0.6703(3) 0.3754(4) 0.0634(18) Uani 1 1 d . . . . .
H26 H 0.7209 0.6411 0.4231 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7090(7) 0.6658(3) 0.2704(5) 0.090(2) Uani 1 1 d . . . . .
H27 H 0.7691 0.6342 0.2478 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6482(7) 0.7082(3) 0.1995(5) 0.084(2) Uani 1 1 d . . . . .
H28 H 0.6674 0.7058 0.1285 0.101 Uiso 1 1 calc R U . . .
C29 C 0.5616(6) 0.7528(4) 0.2329(4) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.5195 0.7808 0.1840 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5321(4) 0.7588(5) 0.3383(4) 0.0509(13) Uani 1 1 d . . . . .
H30 H 0.4715 0.7906 0.3593 0.061 Uiso 1 1 calc R U . . .
C31 C 0.2989(8) 0.8888(4) 0.8654(8) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.2959(7) 0.9033(4) 0.9807(7) 0.034(2) Uani 1 1 d . . . . .
C33 C 0.2961(5) 0.9640(3) 1.0236(5) 0.0479(15) Uani 1 1 d . . . . .
H33 H 0.2969 0.9991 0.9786 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2953(7) 0.9743(3) 1.1293(6) 0.0681(19) Uani 1 1 d . . . . .
H34 H 0.2973 1.0159 1.1553 0.082 Uiso 1 1 calc R U . . .
C35 C 0.2916(9) 0.9237(5) 1.1977(8) 0.076(3) Uani 1 1 d . . . . .
H35 H 0.2910 0.9308 1.2701 0.091 Uiso 1 1 calc R U . . .
C36 C 0.2888(10) 0.8633(5) 1.1590(9) 0.076(3) Uani 1 1 d . . . . .
H36 H 0.2825 0.8288 1.2049 0.091 Uiso 1 1 calc R U . . .
C37 C 0.2951(8) 0.8523(4) 1.0509(8) 0.059(2) Uani 1 1 d . . . . .
H37 H 0.2989 0.8106 1.0257 0.070 Uiso 1 1 calc R U . . .
C38 C 0.2428(5) 0.9339(2) 0.7927(4) 0.0401(14) Uani 1 1 d . . . . .
H38 H 0.2142 0.9733 0.8181 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2280(5) 0.9226(2) 0.6845(5) 0.0363(14) Uani 1 1 d . . . . .
C40 C 0.1488(5) 0.9703(2) 0.6147(4) 0.0386(14) Uani 1 1 d . . . . .
C41 C 0.0619(6) 1.0166(3) 0.6522(5) 0.0640(18) Uani 1 1 d . . . . .
H41 H 0.0540 1.0207 0.7247 0.077 Uiso 1 1 calc R U . . .
C42 C -0.0136(8) 1.0570(3) 0.5853(7) 0.083(3) Uani 1 1 d . . . . .
H42 H -0.0720 1.0878 0.6128 0.100 Uiso 1 1 calc R U . . .
C43 C -0.0032(7) 1.0522(3) 0.4797(6) 0.073(2) Uani 1 1 d . . . . .
H43 H -0.0542 1.0796 0.4346 0.088 Uiso 1 1 calc R U . . .
C44 C 0.0816(9) 1.0074(4) 0.4398(7) 0.095(3) Uani 1 1 d . . . . .
H44 H 0.0908 1.0041 0.3673 0.114 Uiso 1 1 calc R U . . .
C45 C 0.1550(7) 0.9661(3) 0.5094(5) 0.077(2) Uani 1 1 d . . . . .
H45 H 0.2105 0.9343 0.4816 0.092 Uiso 1 1 calc R U . . .
C46 C 0.1450(5) 0.7492(4) 0.4382(4) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.2273 0.7264 0.4295 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0643(6) 0.7653(6) 0.3497(4) 0.0806(17) Uani 1 1 d . . . . .
H47 H 0.0918 0.7539 0.2829 0.097 Uiso 1 1 calc R U . . .
C48 C -0.0561(7) 0.7981(3) 0.3613(5) 0.097(3) Uani 1 1 d . . . . .
H48 H -0.1131 0.8097 0.3027 0.117 Uiso 1 1 calc R U . . .
C49 C -0.0923(6) 0.8138(3) 0.4618(5) 0.076(2) Uani 1 1 d . . . . .
H49 H -0.1750 0.8361 0.4716 0.091 Uiso 1 1 calc R U . . .
C50 C -0.0069(5) 0.7968(2) 0.5478(4) 0.0397(13) Uani 1 1 d . . . . .
C51 C -0.0441(5) 0.8110(2) 0.6573(4) 0.0365(14) Uani 1 1 d . . . . .
C52 C -0.1618(5) 0.8449(2) 0.6795(5) 0.0454(15) Uani 1 1 d . . . . .
H52 H -0.2198 0.8613 0.6249 0.054 Uiso 1 1 calc R U . . .
C53 C -0.1942(7) 0.8545(3) 0.7829(6) 0.043(2) Uani 1 1 d . . . . .
C54 C -0.1058(6) 0.8288(2) 0.8622(5) 0.0436(15) Uani 1 1 d . . . . .
C55 C 0.0105(5) 0.7969(2) 0.8340(4) 0.0393(14) Uani 1 1 d . . . . .
H55 H 0.0703 0.7806 0.8875 0.047 Uiso 1 1 calc R U . . .
C56 C -0.3181(6) 0.8952(3) 0.8137(5) 0.0539(16) Uani 1 1 d . . . . .
H56A H -0.4046 0.8771 0.7832 0.065 Uiso 1 1 calc R U . . .
H56B H -0.3085 0.9382 0.7864 0.065 Uiso 1 1 calc R U . . .
C57 C -0.3236(7) 0.8973(3) 0.9339(6) 0.059(2) Uani 1 1 d . . . . .
H57 H -0.4032 0.9209 0.9604 0.070 Uiso 1 1 calc R U . . .
C58 C -0.1457(6) 0.8407(3) 0.9730(5) 0.0594(18) Uani 1 1 d . . . . .
H58 H -0.0865 0.8206 1.0291 0.071 Uiso 1 1 calc R U . . .
C59 C -0.3056(6) 0.8289(3) 0.9761(5) 0.074(2) Uani 1 1 d . . . . .
H59A H -0.3412 0.7960 0.9279 0.089 Uiso 1 1 calc R U . . .
H59B H -0.3385 0.8227 1.0465 0.089 Uiso 1 1 calc R U . . .
C60 C -0.1794(8) 0.9142(4) 0.9873(7) 0.057(2) Uani 1 1 d . . . . .
C61 C -0.0884(6) 0.9632(3) 0.9370(5) 0.066(2) Uani 1 1 d . . . . .
H61A H -0.1317 1.0045 0.9406 0.099 Uiso 1 1 calc R U . . .
H61B H -0.0774 0.9520 0.8645 0.099 Uiso 1 1 calc R U . . .
H61C H 0.0019 0.9643 0.9739 0.099 Uiso 1 1 calc R U . . .
C62 C -0.1892(7) 0.9311(3) 1.1050(5) 0.097(2) Uani 1 1 d . . . . .
H62A H -0.0965 0.9345 1.1376 0.146 Uiso 1 1 calc R U . . .
H62B H -0.2402 0.8982 1.1394 0.146 Uiso 1 1 calc R U . . .
H62C H -0.2371 0.9712 1.1112 0.146 Uiso 1 1 calc R U . . .
N1 N 0.1127(3) 0.7642(4) 0.5354(2) 0.0440(9) Uani 1 1 d . . . . .
N2 N 0.0447(4) 0.78744(15) 0.7339(3) 0.0356(11) Uani 1 1 d . . . . .
O1 O 0.2702(4) 0.6958(2) 0.8428(4) 0.0417(12) Uani 1 1 d . . . . .
O2 O 0.3039(5) 0.6520(2) 0.6367(4) 0.0397(14) Uani 1 1 d . . . . .
O3 O 0.5437(3) 0.73413(12) 0.7532(2) 0.0389(9) Uani 1 1 d . . . . .
O4 O 0.4594(3) 0.7616(3) 0.54469(18) 0.0429(7) Uani 1 1 d . . . . .
O5 O 0.3401(4) 0.8335(2) 0.8412(3) 0.0396(11) Uani 1 1 d . . . . .
O6 O 0.2743(5) 0.8732(2) 0.6388(5) 0.0437(15) Uani 1 1 d . . . . .
Pr1 Pr 0.30979(2) 0.76320(2) 0.69269(2) 0.03302(7) Uani 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 O1 1.259(8) . ?
C1 C8 1.406(9) . ?
C1 C2 1.501(12) . ?
C2 C3 1.360(9) . ?
C2 C7 1.381(9) . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9300 . ?
C9 O2 1.270(7) . ?
C9 C10 1.503(6) . ?
C10 C15 1.377(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O3 1.255(5) . ?
C16 C23 1.412(6) . ?
C16 C17 1.511(8) . ?
C17 C18 1.358(7) . ?
C17 C22 1.383(9) . ?
C18 C19 1.371(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9300 . ?
C24 O4 1.263(6) . ?
C24 C25 1.502(6) . ?
C25 C30 1.375(8) . ?
C25 C26 1.387(6) . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.330(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O5 1.263(8) . ?
C31 C38 1.405(10) . ?
C31 C32 1.496(12) . ?
C32 C33 1.381(9) . ?
C32 C37 1.388(11) . ?
C33 C34 1.357(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.392(7) . ?
C38 H38 0.9300 . ?
C39 O6 1.274(6) . ?
C39 C40 1.510(7) . ?
C40 C45 1.343(7) . ?
C40 C41 1.376(6) . ?
C41 C42 1.375(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.352(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.397(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N1 1.323(6) . ?
C46 C47 1.371(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.353(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.378(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.374(7) . ?
C49 H49 0.9300 . ?
C50 N1 1.346(6) . ?
C50 C51 1.481(6) . ?
C51 N2 1.349(6) . ?
C51 C52 1.370(6) . ?
C52 C53 1.377(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.389(9) . ?
C53 C56 1.523(7) . ?
C54 C55 1.359(6) . ?
C54 C58 1.495(7) . ?
C55 N2 1.341(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.529(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C59 1.534(8) . ?
C57 C60 1.544(10) . ?
C57 H57 0.9800 . ?
C58 C59 1.549(7) . ?
C58 C60 1.581(9) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.506(9) . ?
C60 C62 1.541(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N1 Pr1 2.672(3) . ?
N2 Pr1 2.659(3) . ?
O1 Pr1 2.413(4) . ?
O2 Pr1 2.430(5) . ?
O3 Pr1 2.402(3) . ?
O4 Pr1 2.416(2) . ?
O5 Pr1 2.395(4) . ?
O6 Pr1 2.418(5) . ?

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
O1 C1 C8 123.8(8) . . ?
O1 C1 C2 117.4(7) . . ?
C8 C1 C2 118.7(7) . . ?
C3 C2 C7 118.3(8) . . ?
C3 C2 C1 124.4(7) . . ?
C7 C2 C1 117.3(8) . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.4(9) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 121.5(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 119.4(9) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C9 C8 C1 125.9(5) . . ?
C9 C8 H8 117.1 . . ?
C1 C8 H8 117.1 . . ?
O2 C9 C8 124.2(5) . . ?
O2 C9 C10 116.0(5) . . ?
C8 C9 C10 119.8(5) . . ?
C15 C10 C11 118.4(5) . . ?
C15 C10 C9 119.7(5) . . ?
C11 C10 C9 121.9(5) . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O3 C16 C23 124.0(5) . . ?
O3 C16 C17 117.1(5) . . ?
C23 C16 C17 118.9(5) . . ?
C18 C17 C22 119.2(7) . . ?
C18 C17 C16 123.2(6) . . ?
C22 C17 C16 117.5(5) . . ?
C17 C18 C19 121.1(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.6(8) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 120.1(6) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C16 124.6(5) . . ?
C24 C23 H23 117.7 . . ?
C16 C23 H23 117.7 . . ?
O4 C24 C23 125.4(5) . . ?
O4 C24 C25 116.3(5) . . ?
C23 C24 C25 118.3(5) . . ?
C30 C25 C26 117.5(5) . . ?
C30 C25 C24 118.8(5) . . ?
C26 C25 C24 123.7(5) . . ?
C27 C26 C25 121.5(6) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 119.8(8) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
O5 C31 C38 124.6(8) . . ?
O5 C31 C32 116.4(8) . . ?
C38 C31 C32 118.7(7) . . ?
C33 C32 C37 116.9(8) . . ?
C33 C32 C31 124.9(8) . . ?
C37 C32 C31 118.2(8) . . ?
C34 C33 C32 122.3(7) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 120.3(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.4(9) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.5(9) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.4(8) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C31 123.3(6) . . ?
C39 C38 H38 118.4 . . ?
C31 C38 H38 118.4 . . ?
O6 C39 C38 124.5(5) . . ?
O6 C39 C40 116.3(6) . . ?
C38 C39 C40 119.2(5) . . ?
C45 C40 C41 116.6(5) . . ?
C45 C40 C39 119.6(5) . . ?
C41 C40 C39 123.7(5) . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C43 C42 C41 120.2(7) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 118.8(7) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C40 C45 C44 122.8(6) . . ?
C40 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N1 C46 C47 123.8(6) . . ?
N1 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C48 C47 C46 118.7(6) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C49 118.4(6) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C50 C49 C48 120.3(6) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
N1 C50 C49 120.8(5) . . ?
N1 C50 C51 117.1(5) . . ?
C49 C50 C51 122.0(5) . . ?
N2 C51 C52 122.1(5) . . ?
N2 C51 C50 115.5(4) . . ?
C52 C51 C50 122.4(5) . . ?
C51 C52 C53 119.9(6) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 118.4(6) . . ?
C52 C53 C56 122.8(7) . . ?
C54 C53 C56 118.8(6) . . ?
C55 C54 C53 118.3(5) . . ?
C55 C54 C58 125.5(6) . . ?
C53 C54 C58 116.2(5) . . ?
N2 C55 C54 124.3(5) . . ?
N2 C55 H55 117.8 . . ?
C54 C55 H55 117.8 . . ?
C53 C56 C57 109.8(6) . . ?
C53 C56 H56A 109.7 . . ?
C57 C56 H56A 109.7 . . ?
C53 C56 H56B 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 C59 108.2(5) . . ?
C56 C57 C60 111.7(5) . . ?
C59 C57 C60 88.7(6) . . ?
C56 C57 H57 115.1 . . ?
C59 C57 H57 115.1 . . ?
C60 C57 H57 115.1 . . ?
C54 C58 C59 107.2(5) . . ?
C54 C58 C60 109.4(5) . . ?
C59 C58 C60 86.9(5) . . ?
C54 C58 H58 116.5 . . ?
C59 C58 H58 116.5 . . ?
C60 C58 H58 116.5 . . ?
C57 C59 C58 86.3(5) . . ?
C57 C59 H59A 114.3 . . ?
C58 C59 H59A 114.3 . . ?
C57 C59 H59B 114.3 . . ?
C58 C59 H59B 114.3 . . ?
H59A C59 H59B 111.4 . . ?
C61 C60 C62 108.6(6) . . ?
C61 C60 C57 119.3(7) . . ?
C62 C60 C57 112.3(6) . . ?
C61 C60 C58 119.2(5) . . ?
C62 C60 C58 110.9(7) . . ?
C57 C60 C58 84.8(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 N1 C50 117.9(5) . . ?
C46 N1 Pr1 120.3(3) . . ?
C50 N1 Pr1 119.1(3) . . ?
C55 N2 C51 117.0(4) . . ?
C55 N2 Pr1 119.6(3) . . ?
C51 N2 Pr1 119.8(3) . . ?
C1 O1 Pr1 131.0(4) . . ?
C9 O2 Pr1 130.8(4) . . ?
C16 O3 Pr1 132.3(3) . . ?
C24 O4 Pr1 130.7(4) . . ?
C31 O5 Pr1 136.5(5) . . ?
C39 O6 Pr1 133.6(4) . . ?
O5 Pr1 O3 80.27(11) . . ?
O5 Pr1 O1 75.84(9) . . ?
O3 Pr1 O1 77.36(11) . . ?
O5 Pr1 O4 124.54(15) . . ?
O3 Pr1 O4 70.59(10) . . ?
O1 Pr1 O4 136.66(16) . . ?
O5 Pr1 O6 69.40(18) . . ?
O3 Pr1 O6 116.46(14) . . ?
O1 Pr1 O6 138.82(15) . . ?
O4 Pr1 O6 82.75(18) . . ?
O5 Pr1 O2 144.75(17) . . ?
O3 Pr1 O2 81.86(13) . . ?
O1 Pr1 O2 70.72(16) . . ?
O4 Pr1 O2 76.45(19) . . ?
O6 Pr1 O2 145.73(9) . . ?
O5 Pr1 N2 78.86(12) . . ?
O3 Pr1 N2 149.80(11) . . ?
O1 Pr1 N2 76.54(12) . . ?
O4 Pr1 N2 139.60(11) . . ?
O6 Pr1 N2 75.70(13) . . ?
O2 Pr1 N2 103.39(13) . . ?
O5 Pr1 N1 129.39(18) . . ?
O3 Pr1 N1 148.03(12) . . ?
O1 Pr1 N1 117.43(16) . . ?
O4 Pr1 N1 80.90(9) . . ?
O6 Pr1 N1 72.4(2) . . ?
O2 Pr1 N1 77.6(2) . . ?
N2 Pr1 N1 60.25(12) . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_100308a
_database_code_depnum_ccdc_archive 'CCDC 2351267'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-06-12 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         'C62 H51 Ho N2 O6'
_chemical_formula_sum            'C62 H51 Ho N2 O6'
_chemical_formula_weight         1084.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.5036(4)
_cell_length_b                   20.7058(8)
_cell_length_c                   12.7856(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.003(5)
_cell_angle_gamma                90
_cell_volume                     2514.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4799
_cell_measurement_theta_min      3.2760
_cell_measurement_theta_max      26.3137

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   0.652
_exptl_transmission_factor_max   0.736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9303
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.283
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_point_group_measured_fraction_full 0.721
_reflns_number_total             6462
_reflns_number_gt                5435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.403
_reflns_Friedel_fraction_max     0.427
_reflns_Friedel_fraction_full    0.427

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0114P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.002(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6462
_refine_ls_number_parameters     642
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0440
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.4426(7) 0.0667(3) 0.4674(5) 0.0432(16) Uani 1 1 d . . . . .
C2 C 0.4128(6) 0.0587(3) 0.5817(5) 0.0450(16) Uani 1 1 d . . . . .
C3 C 0.4678(6) 0.1013(7) 0.6529(4) 0.0601(15) Uani 1 1 d . . . . .
H3 H 0.5264 0.1342 0.6309 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4376(7) 0.0965(7) 0.7583(5) 0.082(2) Uani 1 1 d . . . . .
H4 H 0.4783 0.1253 0.8061 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3511(10) 0.0510(4) 0.7911(6) 0.092(3) Uani 1 1 d . . . . .
H5 H 0.3261 0.0498 0.8608 0.110 Uiso 1 1 calc R U . . .
C6 C 0.2991(9) 0.0059(4) 0.7225(6) 0.095(3) Uani 1 1 d . . . . .
H6 H 0.2444 -0.0278 0.7467 0.113 Uiso 1 1 calc R U . . .
C7 C 0.3264(8) 0.0097(3) 0.6178(5) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.2873 -0.0204 0.5712 0.082 Uiso 1 1 calc R U . . .
C8 C 0.3579(7) 0.0359(3) 0.3908(5) 0.0464(17) Uani 1 1 d . . . . .
H8 H 0.2870 0.0090 0.4140 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3700(6) 0.0416(3) 0.2850(5) 0.0388(16) Uani 1 1 d . . . . .
C10 C 0.2660(8) 0.0096(3) 0.2116(6) 0.0382(19) Uani 1 1 d . . . . .
C11 C 0.1410(8) -0.0139(4) 0.2433(7) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.1173 -0.0094 0.3129 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0490(8) -0.0443(4) 0.1740(8) 0.073(2) Uani 1 1 d . . . . .
H12 H -0.0364 -0.0601 0.1965 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0840(10) -0.0511(4) 0.0714(9) 0.079(3) Uani 1 1 d . . . . .
H13 H 0.0220 -0.0719 0.0247 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2068(12) -0.0282(5) 0.0371(8) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.2297 -0.0325 -0.0327 0.081 Uiso 1 1 calc R U . . .
C15 C 0.2988(8) 0.0024(3) 0.1088(7) 0.0485(19) Uani 1 1 d . . . . .
H15 H 0.3843 0.0181 0.0863 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6591(7) -0.0570(3) 0.3175(5) 0.0403(17) Uani 1 1 d . . . . .
C17 C 0.6281(6) -0.1132(3) 0.3887(5) 0.0396(15) Uani 1 1 d . . . . .
C18 C 0.5855(8) -0.1022(3) 0.4887(5) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.5794 -0.0601 0.5135 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5518(8) -0.1529(4) 0.5523(5) 0.072(2) Uani 1 1 d . . . . .
H19 H 0.5241 -0.1447 0.6201 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5583(8) -0.2146(4) 0.5179(7) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.5333 -0.2486 0.5609 0.083 Uiso 1 1 calc R U . . .
C21 C 0.6015(9) -0.2257(3) 0.4210(7) 0.079(3) Uani 1 1 d . . . . .
H21 H 0.6081 -0.2680 0.3972 0.095 Uiso 1 1 calc R U . . .
C22 C 0.6361(9) -0.1756(3) 0.3558(6) 0.071(2) Uani 1 1 d . . . . .
H22 H 0.6652 -0.1845 0.2887 0.085 Uiso 1 1 calc R U . . .
C23 C 0.6479(7) -0.0646(3) 0.2103(5) 0.0373(16) Uani 1 1 d . . . . .
H23 H 0.6105 -0.1033 0.1851 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6883(10) -0.0188(4) 0.1365(9) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.6774(11) -0.0344(5) 0.0213(9) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.5893(8) -0.0809(4) -0.0207(6) 0.0569(19) Uani 1 1 d . . . . .
H26 H 0.5327 -0.1047 0.0230 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5838(9) -0.0926(4) -0.1241(7) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.5180 -0.1217 -0.1520 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6735(15) -0.0623(8) -0.1884(11) 0.100(5) Uani 1 1 d . . . . .
H28 H 0.6736 -0.0731 -0.2590 0.120 Uiso 1 1 calc R U . . .
C29 C 0.7633(14) -0.0162(6) -0.1497(10) 0.100(4) Uani 1 1 d . . . . .
H29 H 0.8223 0.0056 -0.1941 0.119 Uiso 1 1 calc R U . . .
C30 C 0.7662(10) -0.0019(4) -0.0431(8) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.8275 0.0293 -0.0159 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6976(10) 0.2244(5) 0.1390(9) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.6985(9) 0.2391(5) 0.0244(10) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.7027(9) 0.1879(4) -0.0466(9) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.7022 0.1457 -0.0219 0.074 Uiso 1 1 calc R U . . .
C34 C 0.7076(11) 0.1989(6) -0.1521(10) 0.081(3) Uani 1 1 d . . . . .
H34 H 0.7143 0.1640 -0.1974 0.098 Uiso 1 1 calc R U . . .
C35 C 0.7029(11) 0.2597(8) -0.1921(9) 0.086(5) Uani 1 1 d . . . . .
H35 H 0.7034 0.2663 -0.2640 0.103 Uiso 1 1 calc R U . . .
C36 C 0.6974(9) 0.3123(4) -0.1241(6) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.6944 0.3543 -0.1499 0.082 Uiso 1 1 calc R U . . .
C37 C 0.6965(7) 0.3008(3) -0.0176(6) 0.0522(19) Uani 1 1 d . . . . .
H37 H 0.6946 0.3359 0.0277 0.063 Uiso 1 1 calc R U . . .
C38 C 0.7512(7) 0.2700(3) 0.2111(6) 0.0419(17) Uani 1 1 d . . . . .
H38 H 0.7784 0.3100 0.1860 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7659(7) 0.2586(3) 0.3181(6) 0.0446(18) Uani 1 1 d . . . . .
C40 C 0.8413(6) 0.3052(3) 0.3892(5) 0.0440(16) Uani 1 1 d . . . . .
C41 C 0.9275(8) 0.3525(3) 0.3511(6) 0.068(2) Uani 1 1 d . . . . .
H41 H 0.9354 0.3567 0.2792 0.081 Uiso 1 1 calc R U . . .
C42 C 1.0025(10) 0.3939(4) 0.4168(9) 0.084(3) Uani 1 1 d . . . . .
H42 H 1.0617 0.4249 0.3894 0.101 Uiso 1 1 calc R U . . .
C43 C 0.9889(9) 0.3888(4) 0.5225(9) 0.084(3) Uani 1 1 d . . . . .
H43 H 1.0375 0.4169 0.5675 0.101 Uiso 1 1 calc R U . . .
C44 C 0.9049(11) 0.3429(5) 0.5614(8) 0.103(4) Uani 1 1 d . . . . .
H44 H 0.8963 0.3389 0.6333 0.124 Uiso 1 1 calc R U . . .
C45 C 0.8318(8) 0.3019(4) 0.4942(6) 0.077(2) Uani 1 1 d . . . . .
H45 H 0.7736 0.2707 0.5223 0.092 Uiso 1 1 calc R U . . .
C46 C 0.8427(7) 0.0851(3) 0.5541(5) 0.060(3) Uani 1 1 d . . . . .
H46 H 0.7596 0.0623 0.5627 0.072 Uiso 1 1 calc R U . . .
C47 C 0.9224(8) 0.0996(8) 0.6421(5) 0.080(2) Uani 1 1 d . . . . .
H47 H 0.8938 0.0873 0.7080 0.096 Uiso 1 1 calc R U . . .
C48 C 1.0451(9) 0.1327(4) 0.6306(7) 0.099(3) Uani 1 1 d . . . . .
H48 H 1.1023 0.1434 0.6886 0.119 Uiso 1 1 calc R U . . .
C49 C 1.0822(8) 0.1500(4) 0.5316(6) 0.083(3) Uani 1 1 d . . . . .
H49 H 1.1648 0.1731 0.5223 0.099 Uiso 1 1 calc R U . . .
C50 C 0.9974(7) 0.1332(3) 0.4458(5) 0.0498(17) Uani 1 1 d . . . . .
C51 C 1.0345(6) 0.1483(3) 0.3373(5) 0.0425(16) Uani 1 1 d . . . . .
C52 C 1.1549(6) 0.1818(3) 0.3156(6) 0.0515(19) Uani 1 1 d . . . . .
H52 H 1.2136 0.1973 0.3697 0.062 Uiso 1 1 calc R U . . .
C53 C 0.9797(6) 0.1351(2) 0.1617(5) 0.0398(15) Uani 1 1 d . . . . .
H53 H 0.9202 0.1185 0.1090 0.048 Uiso 1 1 calc R U . . .
C54 C 1.1005(7) 0.1675(3) 0.1324(5) 0.0436(17) Uani 1 1 d . . . . .
C55 C 1.1877(9) 0.1921(4) 0.2128(8) 0.048(2) Uani 1 1 d . . . . .
C56 C 1.3112(7) 0.2327(4) 0.1802(7) 0.063(2) Uani 1 1 d . . . . .
H56A H 1.3979 0.2142 0.2091 0.076 Uiso 1 1 calc R U . . .
H56B H 1.3022 0.2760 0.2081 0.076 Uiso 1 1 calc R U . . .
C57 C 1.3182(9) 0.2360(4) 0.0614(8) 0.065(3) Uani 1 1 d . . . . .
H57 H 1.3986 0.2601 0.0355 0.078 Uiso 1 1 calc R U . . .
C58 C 1.1388(8) 0.1787(3) 0.0220(6) 0.065(2) Uani 1 1 d . . . . .
H58 H 1.0796 0.1580 -0.0327 0.079 Uiso 1 1 calc R U . . .
C59 C 1.3017(8) 0.1674(4) 0.0181(8) 0.098(3) Uani 1 1 d . . . . .
H59A H 1.3373 0.1339 0.0650 0.117 Uiso 1 1 calc R U . . .
H59B H 1.3360 0.1619 -0.0519 0.117 Uiso 1 1 calc R U . . .
C60 C 1.1728(10) 0.2535(5) 0.0075(8) 0.061(3) Uani 1 1 d . . . . .
C61 C 1.0804(7) 0.3013(4) 0.0612(6) 0.071(2) Uani 1 1 d . . . . .
H61A H 1.1229 0.3433 0.0596 0.107 Uiso 1 1 calc R U . . .
H61B H 1.0695 0.2883 0.1325 0.107 Uiso 1 1 calc R U . . .
H61C H 0.9897 0.3027 0.0257 0.107 Uiso 1 1 calc R U . . .
C62 C 1.1827(9) 0.2702(4) -0.1069(6) 0.101(3) Uani 1 1 d . . . . .
H62A H 1.0900 0.2709 -0.1392 0.151 Uiso 1 1 calc R U . . .
H62B H 1.2388 0.2383 -0.1407 0.151 Uiso 1 1 calc R U . . .
H62C H 1.2256 0.3119 -0.1136 0.151 Uiso 1 1 calc R U . . .
Ho1 Ho 0.69161(2) 0.10131(3) 0.30508(2) 0.03566(7) Uani 1 1 d . . . . .
N1 N 0.8753(4) 0.1011(5) 0.4568(3) 0.0436(10) Uani 1 1 d . . . . .
N2 N 0.9441(5) 0.12628(19) 0.2604(4) 0.0387(13) Uani 1 1 d . . . . .
O1 O 0.4686(4) 0.07324(16) 0.2444(3) 0.0434(11) Uani 1 1 d . . . . .
O2 O 0.5472(3) 0.1033(4) 0.4474(2) 0.0470(8) Uani 1 1 d . . . . .
O3 O 0.6970(6) -0.0051(3) 0.3633(6) 0.0400(18) Uani 1 1 d . . . . .
O4 O 0.7350(5) 0.0371(2) 0.1608(4) 0.0431(13) Uani 1 1 d . . . . .
O5 O 0.7230(6) 0.2074(3) 0.3627(6) 0.0449(18) Uani 1 1 d . . . . .
O6 O 0.6569(5) 0.1682(2) 0.1633(4) 0.0439(13) Uani 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 O2 1.283(8) . ?
C1 C8 1.400(8) . ?
C1 C2 1.507(8) . ?
C2 C3 1.359(11) . ?
C2 C7 1.395(8) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.328(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.367(8) . ?
C8 H8 0.9300 . ?
C9 O1 1.269(6) . ?
C9 C10 1.494(9) . ?
C10 C15 1.369(11) . ?
C10 C11 1.360(9) . ?
C11 C12 1.376(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O3 1.268(9) . ?
C16 C23 1.380(8) . ?
C16 C17 1.514(8) . ?
C17 C22 1.361(8) . ?
C17 C18 1.374(8) . ?
C18 C19 1.372(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.339(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.400(11) . ?
C23 H23 0.9300 . ?
C24 O4 1.275(10) . ?
C24 C25 1.507(16) . ?
C25 C26 1.373(12) . ?
C25 C30 1.376(12) . ?
C26 C27 1.343(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O6 1.268(11) . ?
C31 C38 1.402(12) . ?
C31 C32 1.497(16) . ?
C32 C37 1.387(12) . ?
C32 C33 1.396(14) . ?
C33 C34 1.371(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.390(9) . ?
C38 H38 0.9300 . ?
C39 O5 1.277(9) . ?
C39 C40 1.492(8) . ?
C40 C45 1.350(9) . ?
C40 C41 1.377(8) . ?
C41 C42 1.381(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.347(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N1 1.334(7) . ?
C46 C47 1.368(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.365(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.373(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(8) . ?
C49 H49 0.9300 . ?
C50 N1 1.350(8) . ?
C50 C51 1.476(8) . ?
C51 N2 1.362(7) . ?
C51 C52 1.375(8) . ?
C52 C55 1.379(11) . ?
C52 H52 0.9300 . ?
C53 N2 1.330(7) . ?
C53 C54 1.392(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(10) . ?
C54 C58 1.489(8) . ?
C55 C56 1.514(9) . ?
C56 C57 1.524(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C59 1.530(11) . ?
C57 C60 1.565(12) . ?
C57 H57 0.9800 . ?
C58 C59 1.568(10) . ?
C58 C60 1.594(11) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.504(12) . ?
C60 C62 1.508(11) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Ho1 O6 2.296(5) . ?
Ho1 O1 2.306(4) . ?
Ho1 O2 2.317(3) . ?
Ho1 O4 2.322(5) . ?
Ho1 O3 2.327(6) . ?
Ho1 O5 2.333(6) . ?
Ho1 N2 2.539(4) . ?
Ho1 N1 2.563(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C8 124.1(5) . . ?
O2 C1 C2 115.6(6) . . ?
C8 C1 C2 120.4(6) . . ?
C3 C2 C7 117.8(6) . . ?
C3 C2 C1 119.9(6) . . ?
C7 C2 C1 122.3(6) . . ?
C2 C3 C4 121.0(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.5(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C9 C8 C1 125.9(6) . . ?
C9 C8 H8 117.1 . . ?
C1 C8 H8 117.1 . . ?
O1 C9 C8 122.6(6) . . ?
O1 C9 C10 117.0(6) . . ?
C8 C9 C10 120.4(6) . . ?
C15 C10 C11 118.5(8) . . ?
C15 C10 C9 118.9(6) . . ?
C11 C10 C9 122.5(7) . . ?
C10 C11 C12 120.9(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.5(8) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.1(9) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 118.4(10) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C10 C15 C14 121.4(8) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O3 C16 C23 124.5(6) . . ?
O3 C16 C17 115.6(6) . . ?
C23 C16 C17 120.0(6) . . ?
C22 C17 C18 117.9(6) . . ?
C22 C17 C16 122.0(6) . . ?
C18 C17 C16 120.1(6) . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 120.7(7) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C16 C23 C24 125.4(7) . . ?
C16 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
O4 C24 C23 123.4(10) . . ?
O4 C24 C25 116.4(9) . . ?
C23 C24 C25 120.2(8) . . ?
C26 C25 C30 119.1(10) . . ?
C26 C25 C24 123.6(9) . . ?
C30 C25 C24 117.2(9) . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.6(9) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.2(12) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.6(11) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 119.4(10) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
O6 C31 C38 124.2(10) . . ?
O6 C31 C32 116.0(10) . . ?
C38 C31 C32 119.6(9) . . ?
C37 C32 C33 116.6(10) . . ?
C37 C32 C31 124.4(10) . . ?
C33 C32 C31 118.9(10) . . ?
C34 C33 C32 121.1(10) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 121.5(11) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.4(11) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 118.7(8) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C32 122.7(8) . . ?
C36 C37 H37 118.7 . . ?
C32 C37 H37 118.7 . . ?
C39 C38 C31 123.7(7) . . ?
C39 C38 H38 118.1 . . ?
C31 C38 H38 118.1 . . ?
O5 C39 C38 123.9(7) . . ?
O5 C39 C40 114.7(7) . . ?
C38 C39 C40 121.3(6) . . ?
C45 C40 C41 116.7(7) . . ?
C45 C40 C39 121.7(6) . . ?
C41 C40 C39 121.6(6) . . ?
C42 C41 C40 121.8(7) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C43 C42 C41 119.3(8) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 119.8(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.8(9) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 122.6(8) . . ?
C40 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
N1 C46 C47 125.0(7) . . ?
N1 C46 H46 117.5 . . ?
C47 C46 H46 117.5 . . ?
C48 C47 C46 118.2(7) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C47 C48 C49 118.6(7) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C48 C49 C50 120.3(7) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
N1 C50 C49 121.4(6) . . ?
N1 C50 C51 115.9(6) . . ?
C49 C50 C51 122.7(6) . . ?
N2 C51 C52 122.1(6) . . ?
N2 C51 C50 116.3(5) . . ?
C52 C51 C50 121.6(6) . . ?
C55 C52 C51 119.2(7) . . ?
C55 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
N2 C53 C54 124.1(6) . . ?
N2 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C55 116.9(6) . . ?
C53 C54 C58 124.2(7) . . ?
C55 C54 C58 118.9(6) . . ?
C52 C55 C54 119.9(7) . . ?
C52 C55 C56 123.5(8) . . ?
C54 C55 C56 116.5(7) . . ?
C55 C56 C57 111.1(7) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C59 108.1(7) . . ?
C56 C57 C60 112.4(6) . . ?
C59 C57 C60 88.7(8) . . ?
C56 C57 H57 114.9 . . ?
C59 C57 H57 114.9 . . ?
C60 C57 H57 114.9 . . ?
C54 C58 C59 106.3(7) . . ?
C54 C58 C60 108.6(6) . . ?
C59 C58 C60 86.4(6) . . ?
C54 C58 H58 117.1 . . ?
C59 C58 H58 117.1 . . ?
C60 C58 H58 117.1 . . ?
C57 C59 C58 86.5(6) . . ?
C57 C59 H59A 114.2 . . ?
C58 C59 H59A 114.2 . . ?
C57 C59 H59B 114.2 . . ?
C58 C59 H59B 114.2 . . ?
H59A C59 H59B 111.4 . . ?
C61 C60 C62 110.4(8) . . ?
C61 C60 C57 118.1(8) . . ?
C62 C60 C57 113.3(7) . . ?
C61 C60 C58 117.5(7) . . ?
C62 C60 C58 110.8(8) . . ?
C57 C60 C58 84.5(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 Ho1 O1 77.37(14) . . ?
O6 Ho1 O2 122.4(2) . . ?
O1 Ho1 O2 72.90(13) . . ?
O6 Ho1 O4 75.13(12) . . ?
O1 Ho1 O4 77.00(14) . . ?
O2 Ho1 O4 139.5(2) . . ?
O6 Ho1 O3 145.6(2) . . ?
O1 Ho1 O3 83.03(18) . . ?
O2 Ho1 O3 76.9(3) . . ?
O4 Ho1 O3 73.1(2) . . ?
O6 Ho1 O5 72.2(2) . . ?
O1 Ho1 O5 116.72(18) . . ?
O2 Ho1 O5 78.9(3) . . ?
O4 Ho1 O5 140.0(2) . . ?
O3 Ho1 O5 142.17(12) . . ?
O6 Ho1 N2 79.08(15) . . ?
O1 Ho1 N2 147.17(14) . . ?
O2 Ho1 N2 139.77(16) . . ?
O4 Ho1 N2 75.08(15) . . ?
O3 Ho1 N2 104.75(17) . . ?
O5 Ho1 N2 76.58(17) . . ?
O6 Ho1 N1 132.4(2) . . ?
O1 Ho1 N1 147.95(16) . . ?
O2 Ho1 N1 79.19(11) . . ?
O4 Ho1 N1 117.7(2) . . ?
O3 Ho1 N1 75.5(3) . . ?
O5 Ho1 N1 71.7(3) . . ?
N2 Ho1 N1 63.06(15) . . ?
C46 N1 C50 116.6(5) . . ?
C46 N1 Ho1 122.2(4) . . ?
C50 N1 Ho1 119.0(4) . . ?
C53 N2 C51 117.7(5) . . ?
C53 N2 Ho1 121.0(4) . . ?
C51 N2 Ho1 118.9(4) . . ?
C9 O1 Ho1 132.5(4) . . ?
C1 O2 Ho1 129.1(5) . . ?
C16 O3 Ho1 130.6(6) . . ?
C24 O4 Ho1 130.1(6) . . ?
C39 O5 Ho1 132.8(6) . . ?
C31 O6 Ho1 135.3(6) . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.059



