# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_269_auto
_database_code_depnum_ccdc_archive 'CCDC 2180346'
loop_
_audit_author_name
_audit_author_address
'Ahmed Alzamly'
;UAEU
United Arab Emirates
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 Er2 N6 O12'
_chemical_formula_sum            'C42 H36 Er2 N6 O12'
_chemical_formula_weight         1151.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H36Er2N6O12
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.87907(16)
_cell_length_b                   12.1676(3)
_cell_length_c                   21.2187(5)
_cell_angle_alpha                88.844(2)
_cell_angle_beta                 89.7102(18)
_cell_angle_gamma                83.4768(18)
_cell_volume                     2020.63(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25315
_cell_measurement_temperature    297.00(10)
_cell_measurement_theta_max      77.5510
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.390
_exptl_absorpt_coefficient_mu    8.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 5 0.0305
0 -4 -5 0.0305
-5 -2 -4 0.0715
5 2 4 0.0715
0 2 -5 0.0180
0 -2 5 0.0180
5 -1 -5 0.0595
-5 1 5 0.0595

_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0051 4.0022 5.0067 -0.1274 -0.5525 -0.2525
0.0051 -4.0022 -5.0067 0.1274 0.5525 0.2525
-5.0007 -2.0167 -4.0061 0.1514 0.6399 -0.7905
5.0007 2.0167 4.0061 -0.1514 -0.6399 0.7905
-0.0012 2.0025 -5.0042 -0.4250 0.1272 -0.0638
0.0012 -2.0025 5.0042 0.4250 -0.1272 0.0638
5.0055 -0.9840 -5.0041 -0.3088 0.0568 1.0236
-5.0055 0.9840 5.0041 0.3088 -0.0568 -1.0236

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.662
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    137.00 164.00   0.50    0.80    --  104.80  57.00 -60.00   54
  2  ω    138.00 176.00   0.50    0.80    --  104.80  57.00-180.00   76
  3  ω    132.00 165.00   0.50    0.80    --  104.80  37.00-120.00   66
  4  ω    134.00 176.00   0.50    0.80    --  104.80  37.00 -90.00   84
  5  ω     78.00 106.00   0.50    0.80    --  104.80 -99.00 120.00   56
  6  ω     49.00 112.00   0.50    0.20    --   49.76-154.00 111.00  126
  7  ω     49.00 132.00   0.50    0.80    --  104.80-154.00 111.00  166
  8  ω     42.00 110.00   0.50    0.80    --  104.80-125.00  60.00  136
  9  ω     78.00 111.00   0.50    0.80    --  104.80-125.00 -30.00   66
 10  ω     44.00  72.00   0.50    0.80    --  104.80-125.00 -30.00   56
 11  ω     33.00 110.00   0.50    0.80    --  104.80-120.00 -89.00  154
 12  ω     78.00 111.00   0.50    0.80    --  104.80-125.00-120.00   66
 13  ω     38.00  73.00   0.50    0.80    --  104.80-125.00-120.00   70
 14  ω     31.00  92.00   0.50    0.20    --   49.76-120.00 -89.00  122
 15  ω     70.00 106.00   0.50    0.80    --  104.80 -99.00  30.00   72
 16  ω     70.00  96.00   0.50    0.80    --  104.80 -99.00  90.00   52
 17  ω     47.00  73.00   0.50    0.80    --  104.80 -99.00 120.00   52
 18  ω     34.00  74.00   0.50    0.80    --  104.80 -77.00 120.00   80
 19  ω     37.00  63.00   0.50    0.80    --  104.80 -57.00 120.00   52
 20  ω     33.00  66.00   0.50    0.80    --  104.80 -57.00 -30.00   66
 21  ω     34.00  65.00   0.50    0.80    --  104.80 -57.00 -60.00   62
 22  ω     34.00  65.00   0.50    0.80    --  104.80 -57.00-120.00   62
 23  ω     34.00  66.00   0.50    0.80    --  104.80 -57.00-150.00   64
 24  ω     59.00  86.00   0.50    0.80    --  104.80 -77.00 -60.00   54
 25  ω    -22.00  26.00   0.50    0.20    --   49.76 -19.00   0.00   96
 26  ω     36.00  66.00   0.50    0.80    --  104.80 -57.00 150.00   60
 27  ω     98.00 177.00   0.50    0.80    --  104.80 120.00  -6.00  158
 28  ω     75.00 121.00   0.50    0.20    --   49.76 154.00 152.00   92
 29  ω     75.00 163.00   0.50    0.80    --  104.80 154.00 152.00  176
 30  ω    122.00 175.00   0.50    0.80    --  104.80 125.00  60.00  106
 31  ω    126.00 155.00   0.50    0.80    --  104.80 125.00-150.00   58
 32  ω    -42.00  22.00   0.50    0.20    --  -49.76  37.00-150.00  128
 33  ω    -26.00  22.00   0.50    0.20    --  -49.76  19.00-120.00   96
 34  ω    -26.00  22.00   0.50    0.20    --  -49.76  19.00 -90.00   96
 35  ω    -26.00  22.00   0.50    0.20    --  -49.76  19.00   0.00   96
 36  ω    -98.00 -43.00   0.50    0.20    --  -49.76   0.00  30.00  110
 37  ω   -135.00 -85.00   0.50    0.80    --  -90.00   0.00 -60.00  100
 38  ω   -106.00 -28.00   0.50    0.80    --  -90.00 154.00 152.00  156
 39  ω   -106.00 -28.00   0.50    0.20    --  -49.76 154.00 152.00  156
 40  ω    -84.00 -18.00   0.50    0.80    --  -90.00 120.00  -6.00  132
 41  ω    -64.00 -18.00   0.50    0.80    --  -90.00  57.00-150.00   92
 42  ω    -84.00  -9.00   0.50    0.20    --  -49.76 120.00  -6.00  150
 43  ω   -159.00-132.00   0.50    0.80    --  -90.00 -37.00 -30.00   54
 44  ω   -161.00-131.00   0.50    0.80    --  -90.00 -37.00  30.00   60
 45  ω   -160.00-134.00   0.50    0.80    --  -90.00 -77.00 120.00   52
 46  ω   -161.00-135.00   0.50    0.80    --  -90.00 -77.00   0.00   52
 47  ω   -161.00-135.00   0.50    0.80    --  -90.00 -77.00 -30.00   52
 48  ω   -161.00-131.00   0.50    0.80    --  -90.00 -37.00 -60.00   60
 49  ω   -159.00-134.00   0.50    0.80    --  -90.00 -37.00 -90.00   50
 50  ω   -159.00-132.00   0.50    0.80    --  -90.00 -37.00-180.00   54
 51  ω   -160.00-128.00   0.50    0.80    --  -90.00 -99.00 -60.00   64
 52  ω   -161.00 -77.00   0.50    0.80    --  -90.00-120.00 -89.00  168
 53  ω   -120.00 -53.00   0.50    0.20    --  -49.76-154.00 111.00  134
 54  ω   -146.00 -53.00   0.50    0.80    --  -90.00-154.00 111.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0316889000
_diffrn_orient_matrix_UB_12      -0.0920417000
_diffrn_orient_matrix_UB_13      0.0481061000
_diffrn_orient_matrix_UB_21      -0.0563202000
_diffrn_orient_matrix_UB_22      -0.0708574000
_diffrn_orient_matrix_UB_23      -0.0537626000
_diffrn_orient_matrix_UB_31      0.1858880000
_diffrn_orient_matrix_UB_32      -0.0524790000
_diffrn_orient_matrix_UB_33      -0.0083023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7262
_reflns_number_total             8148
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+2.9914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 N32(H32A,H32B), N42(H42A,H42B), N52(H52A,H52B), N(HA,HB), N62(H62A,H62B),
 N22(H22A,H22B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C8(H8), C17(H17), C14(H14), C24(H24), C4(H4), C5(H5),
 C37(H37), C48(H48), C58(H58), C54(H54), C27(H27), C44(H44), C25(H25), C57(H57),
  C35(H35), C28(H28), C34(H34), C38(H38), C47(H47), C15(H15), C45(H45), C55(H55)
;
_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
Er1 Er 0.35651(3) 0.65468(2) 0.26550(2) 0.03080(9) Uani 1 1 d . . . . .
Er2 Er -0.15340(3) 0.72843(2) 0.23216(2) 0.03082(9) Uani 1 1 d . . . . .
O11 O 0.1269(3) 0.6267(2) 0.20291(13) 0.0356(6) Uani 1 1 d . . . . .
O21 O 0.4216(4) 0.7403(3) 0.17394(14) 0.0436(7) Uani 1 1 d . . . . .
O31 O 0.5336(4) 0.5022(2) 0.24433(15) 0.0421(7) Uani 1 1 d . . . . .
O40 O 0.4570(4) 0.6733(3) 0.36851(15) 0.0482(8) Uani 1 1 d . . . . .
O20 O 0.6471(4) 0.8347(3) 0.17469(15) 0.0422(7) Uani 1 1 d . . . . .
O51 O 0.1925(4) 0.5510(2) 0.32612(15) 0.0409(7) Uani 1 1 d . . . . .
O10 O -0.0288(4) 0.7197(3) 0.13070(15) 0.0438(7) Uani 1 1 d . . . . .
O O 0.6032(3) 0.7526(2) 0.29607(13) 0.0367(6) Uani 1 1 d . . . . .
O50 O -0.0754(4) 0.6324(3) 0.31991(16) 0.0495(8) Uani 1 1 d . . . . .
O30 O 0.7531(4) 0.5725(2) 0.19973(18) 0.0493(8) Uani 1 1 d . . . . .
O61 O 0.1941(5) 0.8083(3) 0.2868(2) 0.0620(10) Uani 1 1 d . . . . .
O60 O -0.0548(4) 0.8923(3) 0.25629(17) 0.0496(8) Uani 1 1 d . . . . .
C13 C 0.4151(5) 0.9016(3) 0.1097(2) 0.0343(8) Uani 1 1 d . . . . .
C7 C 0.2166(6) 0.5258(4) -0.0136(2) 0.0472(11) Uani 1 1 d . . . . .
H7 H 0.192299 0.541175 -0.055875 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4680(6) 1.0066(4) 0.1027(2) 0.0470(11) Uani 1 1 d . . . . .
H18 H 0.557600 1.025183 0.127196 0.056 Uiso 1 1 calc R U . . .
N32 N 0.9553(7) 0.0638(4) 0.1407(2) 0.0638(12) Uani 1 1 d . . . . .
H32A H 1.064845 0.061607 0.138143 0.077 Uiso 1 1 d R U . . .
H32B H 0.929628 0.014776 0.167874 0.077 Uiso 1 1 d R U . . .
C3 C 0.1768(5) 0.5750(3) 0.0951(2) 0.0352(8) Uani 1 1 d . . . . .
C8 C 0.1407(6) 0.5957(4) 0.0316(2) 0.0412(9) Uani 1 1 d . . . . .
H8 H 0.065081 0.656649 0.019484 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3915(6) 1.0834(4) 0.0605(3) 0.0525(12) Uani 1 1 d . . . . .
H17 H 0.424173 1.154459 0.059200 0.063 Uiso 1 1 calc R U . . .
C59 C 0.0950(6) 0.8959(3) 0.2766(2) 0.0420(10) Uani 1 1 d . . . . .
C14 C 0.2871(5) 0.8744(3) 0.0696(2) 0.0387(9) Uani 1 1 d . . . . .
H14 H 0.248903 0.804939 0.073125 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6600(6) 0.2881(4) 0.2049(2) 0.0449(10) Uani 1 1 d . . . . .
H24 H 0.551397 0.297506 0.222779 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2658(6) 1.0566(4) 0.0197(2) 0.0446(10) Uani 1 1 d . . . . .
C4 C 0.2918(5) 0.4841(4) 0.1119(2) 0.0395(9) Uani 1 1 d . . . . .
H4 H 0.318343 0.470065 0.154192 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4998(5) 0.8207(3) 0.1558(2) 0.0370(9) Uani 1 1 d . . . . .
C23 C 0.7487(5) 0.3795(3) 0.1958(2) 0.0360(8) Uani 1 1 d . . . . .
C6 C 0.3283(6) 0.4334(4) 0.0028(2) 0.0449(11) Uani 1 1 d . . . . .
C5 C 0.3676(6) 0.4138(4) 0.0665(2) 0.0453(10) Uani 1 1 d . . . . .
H5 H 0.444745 0.353571 0.078490 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6358(6) 0.8642(4) 0.5120(2) 0.0492(11) Uani 1 1 d . . . . .
H37 H 0.607559 0.851728 0.553934 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5612(5) 0.7425(4) 0.3547(2) 0.0368(9) Uani 1 1 d . . . . .
C48 C 0.1051(6) 0.4269(4) 0.4319(2) 0.0425(10) Uani 1 1 d . . . . .
H48 H 0.219627 0.436559 0.426375 0.051 Uiso 1 1 calc R U . . .
C53 C 0.1579(5) 1.0024(3) 0.2901(2) 0.0372(9) Uani 1 1 d . . . . .
C58 C 0.3335(6) 1.0086(4) 0.2936(2) 0.0466(10) Uani 1 1 d . . . . .
H58 H 0.409321 0.945217 0.287956 0.056 Uiso 1 1 calc R U . . .
C43 C -0.0159(5) 0.4812(4) 0.3912(2) 0.0397(9) Uani 1 1 d . . . . .
C54 C 0.0476(6) 1.0981(4) 0.2997(2) 0.0451(10) Uani 1 1 d . . . . .
H54 H -0.069722 1.095518 0.297571 0.054 Uiso 1 1 calc R U . . .
N42 N 0.7900(7) 1.0147(4) 0.5419(2) 0.0662(13) Uani 1 1 d . . . . .
H42A H 0.788541 1.082521 0.528455 0.079 Uiso 1 1 d R U . . .
H42B H 0.724629 1.013922 0.574875 0.079 Uiso 1 1 d R U . . .
C49 C 0.0369(5) 0.5595(4) 0.3424(2) 0.0375(9) Uani 1 1 d . . . . .
C33 C 0.6222(5) 0.8126(4) 0.4028(2) 0.0390(9) Uani 1 1 d . . . . .
N52 N -0.1537(7) 0.2733(4) 0.5393(2) 0.0613(12) Uani 1 1 d . . . . .
H52A H -0.070339 0.263175 0.565711 0.074 Uiso 1 1 d R U . . .
H52B H -0.243670 0.303551 0.558339 0.074 Uiso 1 1 d R U . . .
C9 C 0.0888(5) 0.6454(3) 0.1442(2) 0.0346(8) Uani 1 1 d . . . . .
C27 C 0.9794(7) 0.2596(4) 0.1497(3) 0.0539(12) Uani 1 1 d . . . . .
H27 H 1.086584 0.250571 0.130751 0.065 Uiso 1 1 calc R U . . .
C44 C -0.1871(6) 0.4640(5) 0.4003(3) 0.0522(12) Uani 1 1 d . . . . .
H44 H -0.270283 0.499239 0.373621 0.063 Uiso 1 1 calc R U . . .
N N 0.3941(6) 0.3586(4) -0.0421(2) 0.0586(11) Uani 1 1 d . . . . .
HA H 0.383711 0.388768 -0.079125 0.070 Uiso 1 1 d R U . . .
HB H 0.500897 0.341762 -0.033766 0.070 Uiso 1 1 d R U . . .
N62 N 0.3522(7) 1.3007(4) 0.3264(3) 0.0727(15) Uani 1 1 d . . . . .
H62A H 0.284922 1.355545 0.310699 0.087 Uiso 1 1 d R U . . .
H62B H 0.356926 1.307617 0.366880 0.087 Uiso 1 1 d R U . . .
C26 C 0.8899(7) 0.1682(4) 0.1594(2) 0.0477(11) Uani 1 1 d . . . . .
C25 C 0.7292(7) 0.1844(4) 0.1880(3) 0.0501(11) Uani 1 1 d . . . . .
H25 H 0.668616 0.124186 0.195684 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6738(5) 0.4915(3) 0.2151(2) 0.0358(9) Uani 1 1 d . . . . .
N22 N 0.1884(6) 1.1336(4) -0.0219(2) 0.0632(13) Uani 1 1 d . . . . .
H22A H 0.260330 1.178481 -0.033152 0.076 Uiso 1 1 d R U . . .
H22B H 0.156941 1.100241 -0.054473 0.076 Uiso 1 1 d R U . . .
C57 C 0.3957(6) 1.1072(4) 0.3055(3) 0.0514(12) Uani 1 1 d . . . . .
H57 H 0.513091 1.109568 0.307445 0.062 Uiso 1 1 calc R U . . .
C36 C 0.7320(6) 0.9495(4) 0.4965(2) 0.0481(11) Uani 1 1 d . . . . .
C35 C 0.7715(7) 0.9663(4) 0.4328(3) 0.0531(12) Uani 1 1 d . . . . .
H35 H 0.835456 1.023189 0.421190 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9103(6) 0.3634(4) 0.1681(2) 0.0468(11) Uani 1 1 d . . . . .
H28 H 0.972197 0.423386 0.161859 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7168(6) 0.8996(4) 0.3870(2) 0.0460(10) Uani 1 1 d . . . . .
H34 H 0.743237 0.912821 0.344943 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5814(6) 0.7978(4) 0.4662(2) 0.0472(11) Uani 1 1 d . . . . .
H38 H 0.515905 0.741749 0.477865 0.057 Uiso 1 1 calc R U . . .
C47 C 0.0587(6) 0.3593(4) 0.4800(2) 0.0469(11) Uani 1 1 d . . . . .
H47 H 0.141967 0.324177 0.506713 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2165(6) 0.9499(4) 0.0245(2) 0.0449(10) Uani 1 1 d . . . . .
H15 H 0.134856 0.929170 -0.003037 0.054 Uiso 1 1 calc R U . . .
C45 C -0.2338(6) 0.3957(5) 0.4483(3) 0.0541(12) Uani 1 1 d . . . . .
H45 H -0.348000 0.384706 0.453478 0.065 Uiso 1 1 calc R U . . .
C46 C -0.1109(7) 0.3428(4) 0.4892(2) 0.0486(11) Uani 1 1 d . . . . .
C56 C 0.2855(7) 1.2039(4) 0.3146(2) 0.0498(11) Uani 1 1 d . . . . .
C55 C 0.1095(7) 1.1967(4) 0.3124(3) 0.0519(12) Uani 1 1 d . . . . .
H55 H 0.033377 1.259410 0.319548 0.062 Uiso 1 1 calc R U . . .


_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
Er1 O11 2.310(3) . ?
Er1 O21 2.270(3) . ?
Er1 O31 2.243(3) . ?
Er1 O40 2.352(3) . ?
Er1 O51 2.281(3) . ?
Er1 O 2.488(3) . ?
Er1 O61 2.196(3) . ?
Er2 O11 2.489(3) . ?
Er2 O20 2.264(3) 1_455 ?
Er2 O10 2.361(3) . ?
Er2 O 2.337(3) 1_455 ?
Er2 O50 2.230(3) . ?
Er2 O30 2.234(3) 1_455 ?
Er2 O60 2.288(3) . ?
O11 C9 1.294(5) . ?
O21 C19 1.266(5) . ?
O31 C29 1.258(5) . ?
O40 C39 1.271(5) . ?
O20 C19 1.261(5) . ?
O51 C49 1.266(5) . ?
O10 C9 1.248(5) . ?
O C39 1.293(5) . ?
O50 C49 1.266(5) . ?
O30 C29 1.263(5) . ?
O61 C59 1.263(6) . ?
O60 C59 1.264(6) . ?
C13 C18 1.394(6) . ?
C13 C14 1.396(6) . ?
C13 C19 1.480(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(6) . ?
C7 C6 1.387(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(7) . ?
N32 H32A 0.8618 . ?
N32 H32B 0.8616 . ?
N32 C26 1.381(6) . ?
C3 C8 1.390(6) . ?
C3 C4 1.390(6) . ?
C3 C9 1.481(6) . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.389(7) . ?
C59 C53 1.473(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.389(6) . ?
C24 C25 1.371(6) . ?
C16 N22 1.368(6) . ?
C16 C15 1.398(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C23 C29 1.487(5) . ?
C23 C28 1.395(6) . ?
C6 C5 1.397(7) . ?
C6 N 1.388(6) . ?
C5 H5 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.386(8) . ?
C37 C38 1.376(7) . ?
C39 C33 1.461(6) . ?
C48 H48 0.9300 . ?
C48 C43 1.390(6) . ?
C48 C47 1.372(7) . ?
C53 C58 1.397(6) . ?
C53 C54 1.390(6) . ?
C58 H58 0.9300 . ?
C58 C57 1.375(7) . ?
C43 C49 1.483(6) . ?
C43 C44 1.400(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(7) . ?
N42 H42A 0.8670 . ?
N42 H42B 0.8668 . ?
N42 C36 1.373(7) . ?
C33 C34 1.397(7) . ?
C33 C38 1.394(7) . ?
N52 H52A 0.8620 . ?
N52 H52B 0.8629 . ?
N52 C46 1.408(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(7) . ?
C27 C28 1.380(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(7) . ?
N HA 0.8616 . ?
N HB 0.8610 . ?
N62 H62A 0.8657 . ?
N62 H62B 0.8661 . ?
N62 C56 1.371(6) . ?
C26 C25 1.396(7) . ?
C25 H25 0.9300 . ?
N22 H22A 0.8604 . ?
N22 H22B 0.8600 . ?
C57 H57 0.9300 . ?
C57 C56 1.397(7) . ?
C36 C35 1.402(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(7) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C38 H38 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.385(7) . ?
C15 H15 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.397(7) . ?
C56 C55 1.400(7) . ?
C55 H55 0.9300 . ?

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
O11 Er1 O40 146.59(10) . . ?
O11 Er1 O 153.88(10) . . ?
O21 Er1 O11 78.30(10) . . ?
O21 Er1 O40 130.43(11) . . ?
O21 Er1 O51 152.91(11) . . ?
O21 Er1 O 77.44(10) . . ?
O31 Er1 O11 100.23(11) . . ?
O31 Er1 O21 92.70(12) . . ?
O31 Er1 O40 95.42(12) . . ?
O31 Er1 O51 89.92(11) . . ?
O31 Er1 O 90.46(10) . . ?
O40 Er1 O 53.73(10) . . ?
O51 Er1 O11 74.70(10) . . ?
O51 Er1 O40 76.00(11) . . ?
O51 Er1 O 129.52(10) . . ?
O61 Er1 O11 82.14(13) . . ?
O61 Er1 O21 86.31(14) . . ?
O61 Er1 O31 177.19(13) . . ?
O61 Er1 O40 83.27(15) . . ?
O61 Er1 O51 92.16(13) . . ?
O61 Er1 O 86.76(13) . . ?
O20 Er2 O11 131.94(10) 1_455 . ?
O20 Er2 O10 78.51(11) 1_455 . ?
O20 Er2 O 74.26(11) 1_455 1_455 ?
O20 Er2 O60 85.05(12) 1_455 . ?
O10 Er2 O11 53.44(10) . . ?
O Er2 O11 151.54(10) 1_455 . ?
O Er2 O10 149.71(10) 1_455 . ?
O50 Er2 O11 76.91(10) . . ?
O50 Er2 O20 150.45(11) . 1_455 ?
O50 Er2 O10 129.78(11) . . ?
O50 Er2 O 76.21(11) . 1_455 ?
O50 Er2 O30 85.57(14) . 1_455 ?
O50 Er2 O60 98.93(13) . . ?
O30 Er2 O11 81.60(11) 1_455 . ?
O30 Er2 O20 92.13(12) 1_455 1_455 ?
O30 Er2 O10 80.77(12) 1_455 . ?
O30 Er2 O 87.19(11) 1_455 1_455 ?
O30 Er2 O60 174.99(13) 1_455 . ?
O60 Er2 O11 97.20(11) . . ?
O60 Er2 O10 94.59(12) . . ?
O60 Er2 O 96.00(11) . 1_455 ?
Er1 O11 Er2 116.36(11) . . ?
C9 O11 Er1 134.7(2) . . ?
C9 O11 Er2 89.0(2) . . ?
C19 O21 Er1 138.7(3) . . ?
C29 O31 Er1 130.3(3) . . ?
C39 O40 Er1 96.6(3) . . ?
C19 O20 Er2 133.2(3) . 1_655 ?
C49 O51 Er1 135.0(3) . . ?
C9 O10 Er2 96.0(3) . . ?
Er2 O Er1 117.09(11) 1_655 . ?
C39 O Er1 89.7(2) . . ?
C39 O Er2 139.3(3) . 1_655 ?
C49 O50 Er2 142.9(3) . . ?
C29 O30 Er2 145.5(3) . 1_655 ?
C59 O61 Er1 158.1(4) . . ?
C59 O60 Er2 121.7(3) . . ?
C18 C13 C14 117.6(4) . . ?
C18 C13 C19 120.5(4) . . ?
C14 C13 C19 121.8(4) . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
H32A N32 H32B 109.2 . . ?
C26 N32 H32A 108.3 . . ?
C26 N32 H32B 110.2 . . ?
C8 C3 C4 118.8(4) . . ?
C8 C3 C9 120.7(4) . . ?
C4 C3 C9 120.4(4) . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
O61 C59 O60 121.1(4) . . ?
O61 C59 C53 118.1(4) . . ?
O60 C59 C53 120.9(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C25 C24 C23 121.3(4) . . ?
C17 C16 C15 117.7(4) . . ?
N22 C16 C17 120.9(5) . . ?
N22 C16 C15 121.3(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
O21 C19 C13 118.5(4) . . ?
O20 C19 O21 123.2(4) . . ?
O20 C19 C13 118.2(4) . . ?
C24 C23 C29 121.0(4) . . ?
C24 C23 C28 118.2(4) . . ?
C28 C23 C29 120.8(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 N 121.4(5) . . ?
N C6 C5 120.1(5) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 121.0(5) . . ?
O40 C39 Er1 56.6(2) . . ?
O40 C39 O 117.4(4) . . ?
O40 C39 C33 121.0(4) . . ?
O C39 Er1 62.7(2) . . ?
O C39 C33 121.5(4) . . ?
C33 C39 Er1 162.6(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C43 121.3(4) . . ?
C58 C53 C59 119.7(4) . . ?
C54 C53 C59 122.1(4) . . ?
C54 C53 C58 118.3(4) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.9(4) . . ?
C57 C58 H58 119.6 . . ?
C48 C43 C49 119.9(4) . . ?
C48 C43 C44 118.0(4) . . ?
C44 C43 C49 122.0(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0(4) . . ?
C55 C54 H54 119.5 . . ?
H42A N42 H42B 108.4 . . ?
C36 N42 H42A 111.0 . . ?
C36 N42 H42B 109.4 . . ?
O51 C49 O50 123.5(4) . . ?
O51 C49 C43 118.1(4) . . ?
O50 C49 C43 118.4(4) . . ?
C34 C33 C39 121.5(4) . . ?
C38 C33 C39 120.9(4) . . ?
C38 C33 C34 117.5(4) . . ?
H52A N52 H52B 109.2 . . ?
C46 N52 H52A 109.7 . . ?
C46 N52 H52B 109.6 . . ?
O11 C9 Er2 63.3(2) . . ?
O11 C9 C3 119.9(4) . . ?
O10 C9 Er2 57.5(2) . . ?
O10 C9 O11 118.4(4) . . ?
O10 C9 C3 121.6(4) . . ?
C3 C9 Er2 161.3(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.6 . . ?
C6 N HA 110.0 . . ?
C6 N HB 107.2 . . ?
HA N HB 109.3 . . ?
H62A N62 H62B 109.0 . . ?
C56 N62 H62A 109.0 . . ?
C56 N62 H62B 108.0 . . ?
N32 C26 C27 121.6(5) . . ?
N32 C26 C25 119.9(5) . . ?
C27 C26 C25 118.4(4) . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
O31 C29 O30 122.9(4) . . ?
O31 C29 C23 119.4(4) . . ?
O30 C29 C23 117.7(4) . . ?
C16 N22 H22A 109.0 . . ?
C16 N22 H22B 108.9 . . ?
H22A N22 H22B 109.4 . . ?
C58 C57 H57 119.4 . . ?
C58 C57 C56 121.1(5) . . ?
C56 C57 H57 119.4 . . ?
C37 C36 C35 118.0(4) . . ?
N42 C36 C37 121.4(5) . . ?
N42 C36 C35 120.6(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.9(4) . . ?
C27 C28 H28 119.6 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C37 C38 C33 121.6(5) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C48 C47 H47 119.6 . . ?
C48 C47 C46 120.7(4) . . ?
C46 C47 H47 119.6 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 N52 119.1(5) . . ?
C47 C46 C45 118.7(4) . . ?
C45 C46 N52 122.1(5) . . ?
N62 C56 C57 119.5(5) . . ?
N62 C56 C55 122.7(5) . . ?
C57 C56 C55 117.8(4) . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?

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
_geom_hbond_publ_flag
N32 H32B O60 0.86 2.37 3.195(6) 161.3 1_645 yes
N52 H52B O40 0.86 2.28 3.100(6) 158.8 2_566 yes

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
Er1 O11 C9 Er2 -127.4(3) . . . . ?
Er1 O11 C9 O10 -110.1(4) . . . . ?
Er1 O11 C9 C3 73.6(5) . . . . ?
Er1 O21 C19 O20 48.6(7) . . . . ?
Er1 O21 C19 C13 -132.0(4) . . . . ?
Er1 O31 C29 O30 10.9(6) . . . . ?
Er1 O31 C29 C23 -167.2(3) . . . . ?
Er1 O40 C39 O -16.6(4) . . . . ?
Er1 O40 C39 C33 159.6(3) . . . . ?
Er1 O51 C49 O50 8.0(7) . . . . ?
Er1 O51 C49 C43 -170.9(3) . . . . ?
Er1 O C39 O40 15.6(4) . . . . ?
Er1 O C39 C33 -160.6(4) . . . . ?
Er1 O61 C59 O60 66.4(11) . . . . ?
Er1 O61 C59 C53 -114.7(9) . . . . ?
Er1 C39 C33 C34 -93.8(11) . . . . ?
Er1 C39 C33 C38 83.3(11) . . . . ?
Er2 O11 C9 O10 17.3(4) . . . . ?
Er2 O11 C9 C3 -159.0(3) . . . . ?
Er2 O20 C19 O21 9.4(7) 1_655 . . . ?
Er2 O20 C19 C13 -170.0(3) 1_655 . . . ?
Er2 O10 C9 O11 -18.3(4) . . . . ?
Er2 O10 C9 C3 157.9(3) . . . . ?
Er2 O C39 Er1 -133.8(4) 1_655 . . . ?
Er2 O C39 O40 -118.3(4) 1_655 . . . ?
Er2 O C39 C33 65.5(6) 1_655 . . . ?
Er2 O50 C49 O51 34.7(8) . . . . ?
Er2 O50 C49 C43 -146.4(4) . . . . ?
Er2 O30 C29 O31 46.7(7) 1_655 . . . ?
Er2 O30 C29 C23 -135.2(4) 1_655 . . . ?
Er2 O60 C59 O61 -3.0(6) . . . . ?
Er2 O60 C59 C53 178.2(3) . . . . ?
O40 C39 C33 C34 -170.7(4) . . . . ?
O40 C39 C33 C38 6.5(6) . . . . ?
O C39 C33 C34 5.4(6) . . . . ?
O C39 C33 C38 -177.4(4) . . . . ?
O61 C59 C53 C58 20.5(7) . . . . ?
O61 C59 C53 C54 -159.2(5) . . . . ?
O60 C59 C53 C58 -160.6(4) . . . . ?
O60 C59 C53 C54 19.7(7) . . . . ?
C13 C18 C17 C16 -4.7(8) . . . . ?
C13 C14 C15 C16 -2.8(7) . . . . ?
C7 C6 C5 C4 1.9(6) . . . . ?
C18 C13 C14 C15 0.1(7) . . . . ?
C18 C13 C19 O21 160.3(4) . . . . ?
C18 C13 C19 O20 -20.2(6) . . . . ?
C18 C17 C16 N22 179.4(5) . . . . ?
C18 C17 C16 C15 1.9(8) . . . . ?
N32 C26 C25 C24 -177.7(5) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C8 C7 C6 C5 -2.1(7) . . . . ?
C8 C7 C6 N 174.9(4) . . . . ?
C8 C3 C4 C5 -1.0(6) . . . . ?
C8 C3 C9 Er2 86.7(10) . . . . ?
C8 C3 C9 O11 -178.4(4) . . . . ?
C8 C3 C9 O10 5.4(6) . . . . ?
C17 C16 C15 C14 1.8(7) . . . . ?
C59 C53 C58 C57 179.3(5) . . . . ?
C59 C53 C54 C55 179.9(5) . . . . ?
C14 C13 C18 C17 3.7(7) . . . . ?
C14 C13 C19 O21 -23.2(6) . . . . ?
C14 C13 C19 O20 156.2(4) . . . . ?
C24 C23 C29 O31 5.3(6) . . . . ?
C24 C23 C29 O30 -172.9(4) . . . . ?
C24 C23 C28 C27 0.5(8) . . . . ?
C4 C3 C8 C7 0.8(6) . . . . ?
C4 C3 C9 Er2 -90.5(10) . . . . ?
C4 C3 C9 O11 4.4(6) . . . . ?
C4 C3 C9 O10 -171.7(4) . . . . ?
C19 C13 C18 C17 -179.8(5) . . . . ?
C19 C13 C14 C15 -176.5(4) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C6 C7 C8 C3 0.8(7) . . . . ?
C37 C36 C35 C34 -0.3(8) . . . . ?
C39 C33 C34 C35 179.0(4) . . . . ?
C39 C33 C38 C37 -179.0(4) . . . . ?
C48 C43 C49 O51 21.0(6) . . . . ?
C48 C43 C49 O50 -158.0(4) . . . . ?
C48 C43 C44 C45 0.2(8) . . . . ?
C48 C47 C46 N52 -179.7(5) . . . . ?
C48 C47 C46 C45 0.5(8) . . . . ?
C53 C58 C57 C56 0.3(8) . . . . ?
C53 C54 C55 C56 1.3(8) . . . . ?
C58 C53 C54 C55 0.1(7) . . . . ?
C58 C57 C56 N62 179.9(5) . . . . ?
C58 C57 C56 C55 1.1(8) . . . . ?
C43 C48 C47 C46 0.3(8) . . . . ?
C43 C44 C45 C46 0.6(9) . . . . ?
C54 C53 C58 C57 -1.0(7) . . . . ?
N42 C36 C35 C34 178.6(5) . . . . ?
C49 C43 C44 C45 -176.2(5) . . . . ?
C9 C3 C8 C7 -176.5(4) . . . . ?
C9 C3 C4 C5 176.3(4) . . . . ?
C27 C26 C25 C24 1.3(8) . . . . ?
C44 C43 C49 O51 -162.7(5) . . . . ?
C44 C43 C49 O50 18.4(7) . . . . ?
C44 C45 C46 N52 179.3(5) . . . . ?
C44 C45 C46 C47 -0.9(8) . . . . ?
N C6 C5 C4 -175.2(4) . . . . ?
N62 C56 C55 C54 179.3(5) . . . . ?
C26 C27 C28 C23 -1.0(8) . . . . ?
C25 C24 C23 C29 -179.1(4) . . . . ?
C25 C24 C23 C28 0.9(7) . . . . ?
C29 C23 C28 C27 -179.6(5) . . . . ?
N22 C16 C15 C14 -175.7(5) . . . . ?
C57 C56 C55 C54 -1.9(8) . . . . ?
C36 C37 C38 C33 0.8(8) . . . . ?
C36 C35 C34 C33 -0.8(8) . . . . ?
C28 C23 C29 O31 -174.7(4) . . . . ?
C28 C23 C29 O30 7.2(6) . . . . ?
C28 C27 C26 N32 179.0(5) . . . . ?
C28 C27 C26 C25 0.0(8) . . . . ?
C34 C33 C38 C37 -1.8(7) . . . . ?
C38 C37 C36 N42 -178.5(5) . . . . ?
C38 C37 C36 C35 0.3(7) . . . . ?
C38 C33 C34 C35 1.8(7) . . . . ?
C47 C48 C43 C49 175.9(4) . . . . ?
C47 C48 C43 C44 -0.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_exp_302_auto
_database_code_depnum_ccdc_archive 'CCDC 2180441'
loop_
_audit_author_name
_audit_author_address
'Ahmed Alzamly'
;UAEU
United Arab Emirates
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 Ho2 N6 O12'
_chemical_formula_sum            'C42 H36 Ho2 N6 O12'
_chemical_formula_weight         1146.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H36Ho2N6O12
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.88458(12)
_cell_length_b                   12.1481(2)
_cell_length_c                   21.2468(3)
_cell_angle_alpha                88.9472(13)
_cell_angle_beta                 89.6458(12)
_cell_angle_gamma                83.3501(13)
_cell_volume                     2021.02(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26506
_cell_measurement_temperature    297.00(10)
_cell_measurement_theta_max      77.2150
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    7.708
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -14 0.0214
0 -1 14 0.0214
3 4 -7 0.0440
-3 -4 7 0.0340
0 7 6 0.0356
0 -7 -6 0.0256
4 -4 1 0.0356
-4 4 -1 0.0356
-4 -3 -7 0.0478
4 3 7 0.0478

_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 0.9959 -13.9928 0.1333 0.9077 0.4563
-0.0005 -0.9959 13.9928 -0.1333 -0.9077 -0.4563
3.0023 3.9938 -6.9979 0.2059 0.7958 -0.3640
-3.0023 -3.9938 6.9979 -0.2059 -0.7958 0.3640
0.0025 6.9975 5.9916 0.8254 -0.2164 -0.4942
-0.0025 -6.9975 -5.9916 -0.8254 0.2164 0.4942
3.9996 -4.0004 1.0035 -0.8450 0.1914 -0.4765
-3.9996 4.0004 -1.0035 0.8450 -0.1914 0.4765
-4.0021 -2.9971 -6.9951 0.0195 0.0250 0.9707
4.0021 2.9971 6.9951 -0.0195 -0.0250 -0.9707

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22328
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.612
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  89.00   0.50    0.15    --   49.76  19.00  30.00   88
  2  ω     45.00 122.00   0.50    0.15    --   49.76  19.00  90.00  154
  3  ω     45.00 122.00   0.50    0.15    --   49.76  19.00 150.00  154
  4  ω    -26.00  22.00   0.50    0.15    --  -49.76  19.00 120.00   96
  5  ω    -98.00 -43.00   0.50    0.15    --  -49.76   0.00 120.00  110
  6  ω    -98.00 -43.00   0.50    0.15    --  -49.76   0.00 -60.00  110
  7  ω    -26.00  22.00   0.50    0.15    --  -49.76  19.00 -30.00   96
  8  ω    -26.00  22.00   0.50    0.15    --  -49.76  19.00 -90.00   96
  9  ω    131.00 177.00   0.50    0.62    --  104.80  37.00  60.00   92
 10  ω    137.00 177.00   0.50    0.62    --  104.80  57.00-180.00   80
 11  ω    131.00 177.00   0.50    0.62    --  104.80  37.00-150.00   92
 12  ω    101.00 177.00   0.50    0.62    --  104.80  82.00 -30.00  152
 13  ω     33.00  66.00   0.50    0.62    --  104.80 -57.00  90.00   66
 14  ω     33.00 105.00   0.50    0.62    --  104.80 -77.00   0.00  144
 15  ω     33.00  66.00   0.50    0.62    --  104.80 -57.00   0.00   66
 16  ω    -22.00  26.00   0.50    0.15    --   49.76 -19.00 -60.00   96
 17  ω     33.00  66.00   0.50    0.62    --  104.80 -57.00 -90.00   66
 18  ω     33.00  66.00   0.50    0.62    --  104.80 -57.00-120.00   66
 19  ω     33.00  66.00   0.50    0.62    --  104.80 -57.00-150.00   66
 20  ω     33.00 127.00   0.50    0.62    --  104.80 -82.00-151.00  188
 21  ω     35.00 111.00   0.50    0.62    --  104.80-125.00-180.00  152
 22  ω     33.00 106.00   0.50    0.62    --  104.80 -99.00-120.00  146
 23  ω     33.00 106.00   0.50    0.62    --  104.80 -99.00 -30.00  146
 24  ω     33.00 106.00   0.50    0.62    --  104.80 -99.00   0.00  146
 25  ω     33.00 106.00   0.50    0.62    --  104.80 -99.00 120.00  146
 26  ω     35.00 111.00   0.50    0.62    --  104.80-125.00 120.00  152
 27  ω     33.00 106.00   0.50    0.62    --  104.80 -99.00  90.00  146
 28  ω    -21.00  72.00   0.50    0.15    --   49.76 -82.00-151.00  186
 29  ω     33.00 106.00   0.50    0.62    --  104.80 -99.00-180.00  146
 30  ω    -71.00  22.00   0.50    0.15    --  -49.76  82.00 -30.00  186
 31  ω    -66.00 -18.00   0.50    0.62    --  -90.00  57.00 -90.00   96
 32  ω   -112.00 -18.00   0.50    0.62    --  -90.00  82.00 -30.00  188
 33  ω   -138.00 -83.00   0.50    0.62    --  -90.00   0.00  90.00  110
 34  ω   -161.00-134.00   0.50    0.62    --  -90.00 -77.00 -60.00   54
 35  ω   -161.00-134.00   0.50    0.62    --  -90.00 -77.00   0.00   54
 36  ω   -161.00-131.00   0.50    0.62    --  -90.00 -37.00 -30.00   60
 37  ω   -161.00-131.00   0.50    0.62    --  -90.00 -37.00   0.00   60
 38  ω   -161.00-131.00   0.50    0.62    --  -90.00 -37.00 -60.00   60
 39  ω   -161.00-131.00   0.50    0.62    --  -90.00 -37.00-120.00   60
 40  ω   -161.00-131.00   0.50    0.62    --  -90.00 -37.00-180.00   60
 41  ω   -121.00 -45.00   0.50    0.15    --  -49.76 -19.00-150.00  152
 42  ω   -121.00 -45.00   0.50    0.15    --  -49.76 -19.00 -90.00  152
 43  ω   -161.00 -79.00   0.50    0.62    --  -90.00 -82.00-151.00  164
 44  ω   -161.00-113.00   0.50    0.62    --  -90.00-125.00-180.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0920635000
_diffrn_orient_matrix_UB_12      0.1189050000
_diffrn_orient_matrix_UB_13      -0.0010673000
_diffrn_orient_matrix_UB_21      0.0868848000
_diffrn_orient_matrix_UB_22      0.0231685000
_diffrn_orient_matrix_UB_23      -0.0632145000
_diffrn_orient_matrix_UB_31      -0.1504425000
_diffrn_orient_matrix_UB_32      -0.0401980000
_diffrn_orient_matrix_UB_33      -0.0354744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6863
_reflns_number_total             7819
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 N32(H32A,H32B), N62(H62A,H62B), N42(H42A,H42B), N52(H52A,H52B), N22(H22A,H22B)
1.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C25(H25), C14(H14), C58(H58), C57(H57), C47(H47), C18(H18),
 C28(H28), C48(H48), C17(H17), C44(H44), C24(H24), C55(H55), C38(H38), C15(H15),
  C37(H37), C7(H7), C4(H4), C5(H5), C8(H8), C35(H35), C54(H54), C34(H34),
 C45(H45)
1.c Idealised tetrahedral OH refined as rotating group:
 N12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ho1 Ho 0.65408(2) 0.27054(2) 0.26751(2) 0.02787(7) Uani 1 1 d . . . . .
Ho2 Ho 0.14573(2) 0.34482(2) 0.23444(2) 0.02805(7) Uani 1 1 d . . . . .
O11 O 0.5608(3) 0.1030(2) 0.24397(11) 0.0507(6) Uani 1 1 d . . . . .
O21 O 0.5769(3) 0.3687(2) 0.17994(10) 0.0479(5) Uani 1 1 d . . . . .
O31 O 0.3743(2) 0.37508(17) 0.29786(8) 0.0326(4) Uani 1 1 d . . . . .
O41 O 0.0806(3) 0.25920(19) 0.32597(10) 0.0409(5) Uani 1 1 d . . . . .
O51 O 0.8994(2) 0.24655(18) 0.20333(9) 0.0343(4) Uani 1 1 d . . . . .
N32 N 0.1054(4) 0.6412(3) 0.54238(15) 0.0581(8) Uani 1 1 d . . . . .
H32A H -0.001541 0.661391 0.534950 0.070 Uiso 1 1 d R U . . .
H32B H 0.115086 0.609067 0.578953 0.070 Uiso 1 1 d R U . . .
O50 O 0.0457(3) 0.3246(2) 0.13135(10) 0.0482(6) Uani 1 1 d . . . . .
O61 O -0.0326(3) 0.49788(18) 0.25562(10) 0.0412(5) Uani 1 1 d . . . . .
O30 O 0.5289(3) 0.27944(19) 0.36914(9) 0.0402(5) Uani 1 1 d . . . . .
O10 O 0.3133(4) 0.1916(2) 0.21425(15) 0.0666(7) Uani 1 1 d . . . . .
O20 O 0.3087(2) 0.44932(18) 0.17356(10) 0.0390(5) Uani 1 1 d . . . . .
C49 C -0.0591(3) 0.2565(3) 0.14496(13) 0.0343(6) Uani 1 1 d . . . . .
C27 C 0.1330(4) 0.5859(3) 0.43392(16) 0.0431(7) Uani 1 1 d . . . . .
H27 H 0.055599 0.646256 0.421975 0.052 Uiso 1 1 calc R U . . .
O40 O 0.8547(2) 0.16466(19) 0.32536(10) 0.0398(5) Uani 1 1 d . . . . .
N62 N -0.4579(5) 0.9359(3) 0.35960(16) 0.0637(9) Uani 1 1 d . . . . .
H62A H -0.424798 0.983854 0.332858 0.076 Uiso 1 1 d R U . . .
H62B H -0.568425 0.942263 0.359770 0.076 Uiso 1 1 d R U . . .
C53 C -0.2484(3) 0.6196(2) 0.30390(14) 0.0346(6) Uani 1 1 d . . . . .
C25 C 0.2850(4) 0.4736(3) 0.51377(14) 0.0460(8) Uani 1 1 d . . . . .
H25 H 0.310517 0.458437 0.555946 0.055 Uiso 1 1 calc R U . . .
C46 C -0.2319(4) 0.0504(3) 0.00333(16) 0.0459(7) Uani 1 1 d . . . . .
C36 C 0.2350(4) -0.0561(3) 0.48078(15) 0.0416(7) Uani 1 1 d . . . . .
C14 C 0.6867(4) 0.5359(3) 0.09878(17) 0.0474(8) Uani 1 1 d . . . . .
H14 H 0.770544 0.499968 0.124924 0.057 Uiso 1 1 calc R U . . .
C58 C -0.1595(4) 0.7119(3) 0.29535(15) 0.0405(7) Uani 1 1 d . . . . .
H58 H -0.050284 0.702761 0.278060 0.049 Uiso 1 1 calc R U . . .
C57 C -0.2307(5) 0.8159(3) 0.31202(16) 0.0478(8) Uani 1 1 d . . . . .
H57 H -0.171264 0.876554 0.304099 0.057 Uiso 1 1 calc R U . . .
N42 N 0.3115(4) -0.1337(3) 0.52242(16) 0.0630(9) Uani 1 1 d . . . . .
H42A H 0.339699 -0.101445 0.556310 0.076 Uiso 1 1 d R U . . .
H42B H 0.242374 -0.181776 0.532798 0.076 Uiso 1 1 d R U . . .
C47 C -0.2708(5) 0.0330(3) 0.06675(17) 0.0519(8) Uani 1 1 d . . . . .
H47 H -0.334214 -0.024168 0.078274 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5165(4) 0.5191(3) 0.10859(13) 0.0354(6) Uani 1 1 d . . . . .
C18 C 0.3953(4) 0.5734(3) 0.06810(15) 0.0409(7) Uani 1 1 d . . . . .
H18 H 0.280783 0.563929 0.073799 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2087(4) 0.5164(3) 0.38888(14) 0.0370(6) Uani 1 1 d . . . . .
H28 H 0.182094 0.530907 0.346731 0.044 Uiso 1 1 calc R U . . .
C48 C -0.2157(4) 0.1001(3) 0.11257(15) 0.0432(7) Uani 1 1 d . . . . .
H48 H -0.242275 0.087072 0.154554 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4412(4) 0.6408(3) 0.01988(16) 0.0454(7) Uani 1 1 d . . . . .
H17 H 0.357542 0.675688 -0.006687 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6105(5) 0.6575(3) 0.01015(16) 0.0468(7) Uani 1 1 d . . . . .
C33 C 0.0858(3) 0.0978(2) 0.39055(13) 0.0318(6) Uani 1 1 d . . . . .
C44 C -0.0797(4) 0.2019(3) 0.03363(14) 0.0441(7) Uani 1 1 d . . . . .
H44 H -0.013561 0.257688 0.022108 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3599(4) 0.4040(3) 0.46853(13) 0.0385(6) Uani 1 1 d . . . . .
H24 H 0.434962 0.342529 0.480475 0.046 Uiso 1 1 calc R U . . .
C55 C -0.4792(5) 0.7398(3) 0.35044(18) 0.0521(8) Uani 1 1 d . . . . .
H55 H -0.585888 0.748116 0.369795 0.062 Uiso 1 1 calc R U . . .
C38 C 0.0337(4) -0.0067(3) 0.39763(16) 0.0456(8) Uani 1 1 d . . . . .
H38 H -0.055498 -0.025377 0.373032 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7329(4) 0.6048(3) 0.05103(18) 0.0545(9) Uani 1 1 d . . . . .
H15 H 0.846785 0.616313 0.046028 0.065 Uiso 1 1 calc R U . . .
C39 C 0.0023(3) 0.1787(3) 0.34410(13) 0.0334(6) Uani 1 1 d . . . . .
C37 C 0.1096(4) -0.0833(3) 0.43985(18) 0.0494(8) Uani 1 1 d . . . . .
H37 H 0.077050 -0.154454 0.441181 0.059 Uiso 1 1 calc R U . . .
N12 N 0.1463(5) -0.2995(3) 0.1725(2) 0.0699(10) Uani 1 1 d . . . . .
H12A H 0.208392 -0.352492 0.187206 0.105 Uiso 1 1 calc R U . . .
C7 C 0.1053(4) -0.1064(3) 0.19490(17) 0.0497(8) Uani 1 1 d . . . . .
H7 H -0.012234 -0.107969 0.192960 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3454(4) -0.0032(2) 0.21008(13) 0.0358(6) Uani 1 1 d . . . . .
C4 C 0.4531(4) -0.0996(3) 0.20021(15) 0.0420(7) Uani 1 1 d . . . . .
H4 H 0.570624 -0.098340 0.202425 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3889(5) -0.1973(3) 0.18714(17) 0.0490(8) Uani 1 1 d . . . . .
H5 H 0.463758 -0.260556 0.179254 0.059 Uiso 1 1 calc R U . . .
N52 N -0.2913(5) -0.0132(3) -0.04218(16) 0.0639(9) Uani 1 1 d . . . . .
H52A H -0.228452 -0.008989 -0.075114 0.077 Uiso 1 1 d R U . . .
H52B H -0.282428 -0.080973 -0.028563 0.077 Uiso 1 1 d R U . . .
C23 C 0.3242(3) 0.4250(2) 0.40485(13) 0.0323(6) Uani 1 1 d . . . . .
O60 O 0.7495(3) 0.42702(18) 0.30009(12) 0.0473(5) Uani 1 1 d . . . . .
N22 N 0.6521(4) 0.7271(3) -0.03921(15) 0.0595(8) Uani 1 1 d . . . . .
H22A H 0.748584 0.700170 -0.056152 0.071 Uiso 1 1 d R U . . .
H22B H 0.573924 0.731440 -0.068282 0.071 Uiso 1 1 d R U . . .
C8 C 0.1695(4) -0.0080(3) 0.20705(16) 0.0435(7) Uani 1 1 d . . . . .
H8 H 0.094711 0.055865 0.213304 0.052 Uiso 1 1 calc R U . . .
C43 C -0.1212(3) 0.1868(3) 0.09693(13) 0.0366(6) Uani 1 1 d . . . . .
C29 C 0.4114(3) 0.3552(2) 0.35625(12) 0.0314(6) Uani 1 1 d . . . . .
C35 C 0.2841(4) 0.0507(3) 0.47571(14) 0.0414(7) Uani 1 1 d . . . . .
H35 H 0.364895 0.071975 0.503310 0.050 Uiso 1 1 calc R U . . .
C54 C -0.4090(4) 0.6366(3) 0.33156(16) 0.0450(7) Uani 1 1 d . . . . .
H54 H -0.470950 0.576580 0.337503 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2139(5) -0.2028(3) 0.18555(16) 0.0470(8) Uani 1 1 d . . . . .
C26 C 0.1716(4) 0.5664(3) 0.49764(15) 0.0413(7) Uani 1 1 d . . . . .
C56 C -0.3917(5) 0.8317(3) 0.34080(15) 0.0453(7) Uani 1 1 d . . . . .
C34 C 0.2143(3) 0.1252(3) 0.43029(14) 0.0351(6) Uani 1 1 d . . . . .
H34 H 0.253410 0.194294 0.426161 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4639(4) 0.4415(3) 0.15768(13) 0.0344(6) Uani 1 1 d . . . . .
C59 C -0.1733(3) 0.5093(2) 0.28496(13) 0.0342(6) Uani 1 1 d . . . . .
C9 C 0.4103(4) 0.1024(3) 0.22392(14) 0.0413(7) Uani 1 1 d . . . . .
C45 C -0.1350(4) 0.1356(3) -0.01203(15) 0.0485(8) Uani 1 1 d . . . . .
H45 H -0.107041 0.148127 -0.053937 0.058 Uiso 1 1 calc R U . . .
H12B H 0.029(7) -0.299(5) 0.173(2) 0.088(16) 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
Ho1 O11 2.307(2) . ?
Ho1 O21 2.240(2) . ?
Ho1 O31 2.502(2) . ?
Ho1 O51 2.3534(19) . ?
Ho1 O30 2.368(2) . ?
Ho1 O40 2.2722(19) . ?
Ho1 O60 2.246(2) . ?
Ho2 O31 2.3238(16) . ?
Ho2 O41 2.273(2) . ?
Ho2 O51 2.4928(18) 1_455 ?
Ho2 O50 2.359(2) . ?
Ho2 O61 2.248(2) . ?
Ho2 O10 2.202(3) . ?
Ho2 O20 2.2873(19) . ?
O11 C9 1.265(4) . ?
O21 C19 1.267(4) . ?
O31 C29 1.289(3) . ?
O41 C39 1.268(3) . ?
O51 C49 1.288(3) 1_655 ?
N32 H32A 0.8647 . ?
N32 H32B 0.8630 . ?
N32 C26 1.385(4) . ?
O50 C49 1.264(4) . ?
O61 C59 1.264(4) . ?
O30 C29 1.255(4) . ?
O10 C9 1.266(4) . ?
O20 C19 1.261(4) . ?
C49 C43 1.460(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C27 C26 1.399(5) . ?
O40 C39 1.263(3) 1_655 ?
N62 H62A 0.8667 . ?
N62 H62B 0.8656 . ?
N62 C56 1.377(5) . ?
C53 C58 1.398(4) . ?
C53 C54 1.388(4) . ?
C53 C59 1.463(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.377(5) . ?
C25 C26 1.394(5) . ?
C46 C47 1.398(5) . ?
C46 N52 1.367(4) . ?
C46 C45 1.389(5) . ?
C36 N42 1.370(4) . ?
C36 C37 1.392(5) . ?
C36 C35 1.399(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(4) . ?
C14 C15 1.377(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.373(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.400(5) . ?
N42 H42A 0.8681 . ?
N42 H42B 0.8688 . ?
C47 H47 0.9300 . ?
C47 C48 1.385(5) . ?
C13 C18 1.390(4) . ?
C13 C19 1.483(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(4) . ?
C28 H28 0.9300 . ?
C28 C23 1.391(4) . ?
C48 H48 0.9300 . ?
C48 C43 1.393(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(5) . ?
C16 C15 1.393(5) . ?
C16 N22 1.397(4) . ?
C33 C38 1.384(4) . ?
C33 C39 1.482(4) . ?
C33 C34 1.396(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.396(4) . ?
C44 C45 1.377(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.397(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.376(5) . ?
C55 C56 1.390(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.370(5) . ?
C15 H15 0.9300 . ?
C37 H37 0.9300 . ?
N12 H12A 0.8200 . ?
N12 C6 1.378(4) . ?
N12 H12B 0.92(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(5) . ?
C7 C6 1.385(5) . ?
C3 C4 1.383(4) . ?
C3 C8 1.397(4) . ?
C3 C9 1.471(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
N52 H52A 0.8591 . ?
N52 H52B 0.8632 . ?
C23 C29 1.465(4) . ?
O60 C59 1.265(4) 1_655 ?
N22 H22A 0.8711 . ?
N22 H22B 0.8719 . ?
C8 H8 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.383(4) . ?
C54 H54 0.9300 . ?
C34 H34 0.9300 . ?
C45 H45 0.9300 . ?

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
O11 Ho1 O31 99.03(8) . . ?
O11 Ho1 O51 95.54(8) . . ?
O11 Ho1 O30 94.61(8) . . ?
O21 Ho1 O11 100.47(9) . . ?
O21 Ho1 O31 77.05(7) . . ?
O21 Ho1 O51 76.13(7) . . ?
O21 Ho1 O30 129.66(8) . . ?
O21 Ho1 O40 150.40(8) . . ?
O21 Ho1 O60 85.08(9) . . ?
O51 Ho1 O31 151.35(7) . . ?
O51 Ho1 O30 149.64(7) . . ?
O30 Ho1 O31 53.15(6) . . ?
O40 Ho1 O11 84.18(9) . . ?
O40 Ho1 O31 131.51(7) . . ?
O40 Ho1 O51 74.32(7) . . ?
O40 Ho1 O30 78.37(8) . . ?
O60 Ho1 O11 174.37(9) . . ?
O60 Ho1 O31 81.22(7) . . ?
O60 Ho1 O51 86.65(8) . . ?
O60 Ho1 O30 81.00(8) . . ?
O60 Ho1 O40 91.44(8) . . ?
O31 Ho2 O51 154.26(7) . 1_455 ?
O31 Ho2 O50 147.03(7) . . ?
O41 Ho2 O31 78.22(7) . . ?
O41 Ho2 O51 77.69(7) . 1_455 ?
O41 Ho2 O50 130.18(7) . . ?
O41 Ho2 O20 153.12(7) . . ?
O50 Ho2 O51 53.27(7) . 1_455 ?
O61 Ho2 O31 99.63(7) . . ?
O61 Ho2 O41 92.67(8) . . ?
O61 Ho2 O51 90.43(7) . 1_455 ?
O61 Ho2 O50 95.66(9) . . ?
O61 Ho2 O20 89.74(8) . . ?
O10 Ho2 O31 81.63(10) . . ?
O10 Ho2 O41 86.18(10) . . ?
O10 Ho2 O51 87.84(9) . 1_455 ?
O10 Ho2 O50 83.95(11) . . ?
O10 Ho2 O61 178.10(9) . . ?
O10 Ho2 O20 91.96(10) . . ?
O20 Ho2 O31 74.98(7) . . ?
O20 Ho2 O51 129.08(7) . 1_455 ?
O20 Ho2 O50 76.06(7) . . ?
C9 O11 Ho1 118.8(2) . . ?
C19 O21 Ho1 142.8(2) . . ?
Ho2 O31 Ho1 114.86(8) . . ?
C29 O31 Ho1 89.34(16) . . ?
C29 O31 Ho2 134.27(16) . . ?
C39 O41 Ho2 138.68(18) . . ?
Ho1 O51 Ho2 117.05(8) . 1_655 ?
C49 O51 Ho1 139.08(17) 1_655 . ?
C49 O51 Ho2 90.13(15) 1_655 1_655 ?
H32A N32 H32B 108.9 . . ?
C26 N32 H32A 109.8 . . ?
C26 N32 H32B 108.5 . . ?
C49 O50 Ho2 96.98(17) . . ?
C59 O61 Ho2 130.6(2) . . ?
C29 O30 Ho1 96.39(16) . . ?
C9 O10 Ho2 159.4(3) . . ?
C19 O20 Ho2 134.88(19) . . ?
O51 C49 Ho2 62.57(13) 1_455 . ?
O51 C49 C43 121.5(3) 1_455 . ?
O50 C49 Ho2 56.49(14) . . ?
O50 C49 O51 117.3(2) . 1_455 ?
O50 C49 C43 121.1(3) . . ?
C43 C49 Ho2 163.1(2) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C39 O40 Ho1 133.50(19) 1_655 . ?
H62A N62 H62B 108.6 . . ?
C56 N62 H62A 108.1 . . ?
C56 N62 H62B 110.6 . . ?
C58 C53 C59 121.0(3) . . ?
C54 C53 C58 117.4(3) . . ?
C54 C53 C59 121.6(3) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(3) . . ?
C26 C25 H25 119.3 . . ?
N52 C46 C47 120.6(3) . . ?
N52 C46 C45 121.2(3) . . ?
C45 C46 C47 118.1(3) . . ?
N42 C36 C37 120.5(3) . . ?
N42 C36 C35 121.8(3) . . ?
C37 C36 C35 117.6(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.1(3) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.2(3) . . ?
C57 C58 H58 119.4 . . ?
C58 C57 H57 119.6 . . ?
C58 C57 C56 120.8(3) . . ?
C56 C57 H57 119.6 . . ?
C36 N42 H42A 109.8 . . ?
C36 N42 H42B 110.7 . . ?
H42A N42 H42B 108.5 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C14 C13 C19 122.4(3) . . ?
C18 C13 C14 117.7(3) . . ?
C18 C13 C19 119.9(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C23 121.6(3) . . ?
C23 C28 H28 119.2 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C43 121.2(3) . . ?
C43 C48 H48 119.4 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 N22 119.3(3) . . ?
C15 C16 N22 122.5(3) . . ?
C38 C33 C39 120.7(2) . . ?
C38 C33 C34 117.6(3) . . ?
C34 C33 C39 121.6(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.1(3) . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.9(3) . . ?
C37 C38 H38 119.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
O41 C39 C33 118.8(2) . . ?
O40 C39 O41 123.3(3) 1_455 . ?
O40 C39 C33 117.9(2) 1_455 . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.5 . . ?
H12A N12 H12B 120.6 . . ?
C6 N12 H12A 109.5 . . ?
C6 N12 H12B 119(4) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C4 C3 C8 118.1(3) . . ?
C4 C3 C9 122.2(3) . . ?
C8 C3 C9 119.7(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C46 N52 H52A 108.2 . . ?
C46 N52 H52B 108.3 . . ?
H52A N52 H52B 109.3 . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C29 121.1(3) . . ?
C24 C23 C29 120.8(3) . . ?
C59 O60 Ho1 146.2(2) 1_655 . ?
C16 N22 H22A 109.5 . . ?
C16 N22 H22B 110.4 . . ?
H22A N22 H22B 107.9 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C48 C43 C49 121.7(3) . . ?
C48 C43 C44 117.7(3) . . ?
C44 C43 C49 120.5(3) . . ?
O31 C29 Ho1 63.27(14) . . ?
O31 C29 C23 119.7(3) . . ?
O30 C29 Ho1 57.16(14) . . ?
O30 C29 O31 118.1(3) . . ?
O30 C29 C23 122.1(2) . . ?
C23 C29 Ho1 161.57(17) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.9(3) . . ?
C55 C54 H54 119.1 . . ?
N12 C6 C7 119.5(3) . . ?
N12 C6 C5 122.1(4) . . ?
C7 C6 C5 118.3(3) . . ?
N32 C26 C27 120.2(3) . . ?
N32 C26 C25 121.6(3) . . ?
C25 C26 C27 118.1(3) . . ?
N62 C56 C57 120.0(3) . . ?
N62 C56 C55 121.9(3) . . ?
C55 C56 C57 118.2(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
O21 C19 C13 118.0(3) . . ?
O20 C19 O21 123.7(3) . . ?
O20 C19 C13 118.3(3) . . ?
O61 C59 C53 120.0(3) . . ?
O61 C59 O60 121.7(3) . 1_455 ?
O60 C59 C53 118.3(3) 1_455 . ?
O11 C9 O10 121.4(3) . . ?
O11 C9 C3 120.1(3) . . ?
O10 C9 C3 118.5(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?

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
_geom_hbond_publ_flag
N62 H62A O11 0.87 2.35 3.172(4) 157.5 1_465 yes
N12 H12A O20 0.82 2.47 3.169(5) 144.2 1_545 yes
N22 H22A O50 0.87 2.27 3.090(4) 157.1 2_665 yes

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
Ho1 O11 C9 O10 2.9(4) . . . . ?
Ho1 O11 C9 C3 -178.4(2) . . . . ?
Ho1 O21 C19 O20 -34.0(5) . . . . ?
Ho1 O21 C19 C13 148.2(3) . . . . ?
Ho1 O31 C29 O30 -16.9(2) . . . . ?
Ho1 O31 C29 C23 159.3(2) . . . . ?
Ho1 O30 C29 O31 18.0(2) . . . . ?
Ho1 O30 C29 C23 -158.1(2) . . . . ?
Ho2 O31 C29 Ho1 125.2(2) . . . . ?
Ho2 O31 C29 O30 108.3(3) . . . . ?
Ho2 O31 C29 C23 -75.5(3) . . . . ?
Ho2 O41 C39 O40 -48.7(5) . . . 1_455 ?
Ho2 O41 C39 C33 132.5(3) . . . . ?
Ho2 O50 C49 O51 15.7(3) . . . 1_455 ?
Ho2 O50 C49 C43 -160.2(2) . . . . ?
Ho2 O61 C59 C53 167.24(19) . . . . ?
Ho2 O61 C59 O60 -11.0(4) . . . 1_455 ?
Ho2 O10 C9 O11 -72.3(8) . . . . ?
Ho2 O10 C9 C3 108.9(7) . . . . ?
Ho2 O20 C19 O21 -7.1(5) . . . . ?
Ho2 O20 C19 C13 170.68(19) . . . . ?
Ho2 C49 C43 C48 93.5(7) . . . . ?
Ho2 C49 C43 C44 -83.2(8) . . . . ?
O51 C49 C43 C48 -5.6(5) 1_455 . . . ?
O51 C49 C43 C44 177.6(3) 1_455 . . . ?
O50 C49 C43 C48 170.1(3) . . . . ?
O50 C49 C43 C44 -6.6(5) . . . . ?
C27 C28 C23 C24 1.0(4) . . . . ?
C27 C28 C23 C29 -176.5(3) . . . . ?
C53 C58 C57 C56 2.9(5) . . . . ?
C25 C24 C23 C28 -1.3(4) . . . . ?
C25 C24 C23 C29 176.2(3) . . . . ?
C46 C47 C48 C43 0.3(6) . . . . ?
C36 C35 C34 C33 3.6(5) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
C14 C13 C19 O21 -18.2(5) . . . . ?
C14 C13 C19 O20 163.8(3) . . . . ?
C58 C53 C54 C55 -0.4(5) . . . . ?
C58 C53 C59 O61 -6.1(4) . . . . ?
C58 C53 C59 O60 172.2(3) . . . 1_455 ?
C58 C57 C56 N62 177.3(3) . . . . ?
C58 C57 C56 C55 -1.7(5) . . . . ?
N42 C36 C37 C38 -179.3(4) . . . . ?
N42 C36 C35 C34 175.2(3) . . . . ?
C47 C46 C45 C44 -0.5(5) . . . . ?
C47 C48 C43 C49 -178.6(3) . . . . ?
C47 C48 C43 C44 -1.8(5) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C13 C18 C17 C16 -0.4(6) . . . . ?
C18 C13 C19 O21 158.1(3) . . . . ?
C18 C13 C19 O20 -19.8(4) . . . . ?
C18 C17 C16 C15 -0.5(6) . . . . ?
C18 C17 C16 N22 -179.6(3) . . . . ?
C28 C27 C26 N32 175.0(3) . . . . ?
C28 C27 C26 C25 -1.5(4) . . . . ?
C28 C23 C29 Ho1 90.5(6) . . . . ?
C28 C23 C29 O31 -3.6(4) . . . . ?
C28 C23 C29 O30 172.4(2) . . . . ?
C17 C16 C15 C14 1.6(6) . . . . ?
C33 C38 C37 C36 4.7(6) . . . . ?
C24 C25 C26 N32 -175.2(3) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C24 C23 C29 Ho1 -87.0(7) . . . . ?
C24 C23 C29 O31 178.9(2) . . . . ?
C24 C23 C29 O30 -5.1(4) . . . . ?
C38 C33 C39 O41 -160.3(3) . . . . ?
C38 C33 C39 O40 20.8(4) . . . 1_455 ?
C38 C33 C34 C35 -1.1(5) . . . . ?
C15 C14 C13 C18 0.7(6) . . . . ?
C15 C14 C13 C19 177.1(3) . . . . ?
C39 C33 C38 C37 179.5(3) . . . . ?
C39 C33 C34 C35 176.4(3) . . . . ?
C37 C36 C35 C34 -2.0(5) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C4 C3 C8 C7 0.4(5) . . . . ?
C4 C3 C9 O11 -19.3(5) . . . . ?
C4 C3 C9 O10 159.5(3) . . . . ?
C4 C5 C6 N12 179.9(4) . . . . ?
C4 C5 C6 C7 2.6(5) . . . . ?
N52 C46 C47 C48 -177.7(4) . . . . ?
N52 C46 C45 C44 178.0(4) . . . . ?
N22 C16 C15 C14 -179.4(4) . . . . ?
C8 C7 C6 N12 -179.0(4) . . . . ?
C8 C7 C6 C5 -1.6(5) . . . . ?
C8 C3 C4 C5 0.6(5) . . . . ?
C8 C3 C9 O11 160.2(3) . . . . ?
C8 C3 C9 O10 -21.0(5) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C54 C53 C58 C57 -1.8(5) . . . . ?
C54 C53 C59 O61 174.6(3) . . . . ?
C54 C53 C59 O60 -7.1(4) . . . 1_455 ?
C54 C55 C56 N62 -179.5(3) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C26 C27 C28 C23 0.4(4) . . . . ?
C26 C25 C24 C23 0.1(4) . . . . ?
C56 C55 C54 C53 1.6(6) . . . . ?
C34 C33 C38 C37 -3.1(5) . . . . ?
C34 C33 C39 O41 22.3(4) . . . . ?
C34 C33 C39 O40 -156.5(3) . . . 1_455 ?
C19 C13 C18 C17 -176.2(3) . . . . ?
C59 C53 C58 C57 178.8(3) . . . . ?
C59 C53 C54 C55 178.9(3) . . . . ?
C9 C3 C4 C5 -179.8(3) . . . . ?
C9 C3 C8 C7 -179.2(3) . . . . ?
C45 C46 C47 C48 0.9(6) . . . . ?
C45 C44 C43 C49 178.9(3) . . . . ?
C45 C44 C43 C48 2.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.817
