# Supplementary Information (SI) for Chemical Science.
# 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. 
# 
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data_luxm2154c
_database_code_depnum_ccdc_archive 'CCDC 2222633'
loop_
_audit_author_name
_audit_author_address
'Qingchun Xia'
;Henan Normal University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        TC-MOF
_chemical_formula_moiety         '0.25(C260 H196 Er12 N8 O84)'
_chemical_formula_sum            'C65 H49 Er3 N2 O21'
_chemical_formula_weight         1695.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 La1'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   32.1662(7)
_cell_length_b                   24.9817(4)
_cell_length_c                   13.4105(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10776.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.9530
_cell_measurement_theta_min      3.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34576
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.602
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  94.00   1.00    5.86    --   40.52 172.00  52.00   25
  2  ω    -35.00  -2.00   1.00    5.86    --   40.52 -32.00  34.00   33
  3  ω     86.00 165.00   1.00   23.43    --  103.86  32.00-166.00   79
  4  ω    143.00 178.00   1.00   23.43    --  103.86  93.00  16.00   35
  5  ω    109.00 178.00   1.00   23.43    --  103.86 114.00 -88.00   69
  6  ω   -106.00 -13.00   1.00    5.86    --  -40.52 -57.00 -90.00   93
  7  ω    -44.00  -8.00   1.00    5.86    --  -40.52 125.00  60.00   36
  8  ω    -89.00 -64.00   1.00    5.86    --  -40.52 125.00  60.00   25
  9  ω    121.00 172.00   1.00   23.43    --  103.86 125.00  60.00   51
 10  ω     83.00 108.00   1.00   23.43    --  103.86 -94.00-150.00   25
 11  ω    111.00 174.00   1.00   23.43    --  103.86 125.00-180.00   63
 12  ω     32.00  67.00   1.00   23.43    --  103.86 -94.00-150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324937000
_diffrn_orient_matrix_UB_12      0.0103621000
_diffrn_orient_matrix_UB_13      -0.0821259000
_diffrn_orient_matrix_UB_21      -0.0341884000
_diffrn_orient_matrix_UB_22      -0.0234760000
_diffrn_orient_matrix_UB_23      0.0675897000
_diffrn_orient_matrix_UB_31      -0.0082586000
_diffrn_orient_matrix_UB_32      0.0560852000
_diffrn_orient_matrix_UB_33      0.0434321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8138
_reflns_number_total             10616
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+32.1939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Er3-H1WA \\sim Er3-H1WB
 with sigma of 0.01
 Er1-O12 \\sim Er2-O11
 with sigma of 0.01
3. Restrained planarity
 O12, N1, C30, C31, C32
 with sigma of 0.01
 O11, N2, C33, C34, C35
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O11 \\sim N2 \\sim C33 \\sim C34 \\sim C35 \\sim O12 \\sim N1 \\sim C30 \\sim
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O11, N2, C33, C34, C35, O12, N1, C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Same fragment restrains
{O12, N1, C30, C31, C32} sigma for 1-2: 0.01, 1-3: 0.04
as
{O11, N2, C33, C34, C35}
7. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O11(0.5) N2(0.5) C33(0.5) H33(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) O12(0.5)
 N1(0.5) C30(0.5) H30(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5)
8.a Riding coordinates:
 O1W(H1WA,H1WB), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C),
  C32(H32A,H32B,H32C)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C36(H36), C33(H33), C30(H30)
;
_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 0.45150(2) 0.7500 0.35268(3) 0.04564(12) Uani 1 2 d DS T P A .
Er2 Er 0.42682(2) 0.7500 0.09130(4) 0.04793(13) Uani 1 2 d DS T P A .
Er3 Er 0.28182(2) 0.7500 0.07409(4) 0.05009(13) Uani 1 2 d DS T P . .
O1 O 0.48156(12) 0.68788(15) 0.0636(3) 0.0589(10) Uani 1 1 d . . . . .
O1W O 0.2856(3) 0.7500 -0.1020(7) 0.125(3) Uani 1 2 d S TU P . .
H1WA H 0.2985 0.7186 -0.1315 0.188 Uiso 0.5 1 d DR . . . .
H1WB H 0.2864 0.7805 -0.1317 0.188 Uiso 0.5 1 d DR . . . .
O2 O 0.46083(10) 0.69268(13) 0.2194(3) 0.0482(8) Uani 1 1 d . . . . .
O3 O 0.61468(13) 0.31733(17) -0.0634(4) 0.0722(12) Uani 1 1 d . . . . .
O4 O 0.68096(13) 0.32492(19) -0.0316(5) 0.0886(17) Uani 1 1 d . . . . .
O5 O 0.74986(15) 0.69072(19) 0.3130(4) 0.0825(14) Uani 1 1 d . . . . .
O6 O 0.72699(13) 0.68814(17) 0.4660(4) 0.0701(12) Uani 1 1 d . . . . .
O7 O 0.52875(11) 0.31626(14) 0.5332(3) 0.0558(9) Uani 1 1 d . . . . .
O8 O 0.59419(12) 0.31122(19) 0.5747(4) 0.0806(15) Uani 1 1 d . . . . .
O9 O 0.39269(14) 0.7500 0.2462(4) 0.0486(11) Uani 1 2 d S T P A .
O10 O 0.32534(17) 0.7500 0.2096(6) 0.0686(17) Uani 1 2 d S T P . .
C1 C 0.48441(15) 0.67205(18) 0.1511(4) 0.0457(11) Uani 1 1 d . . . . .
C2 C 0.51377(15) 0.62862(18) 0.1808(4) 0.0455(11) Uani 1 1 d . . . . .
C3 C 0.53801(19) 0.6053(2) 0.1074(5) 0.0587(14) Uani 1 1 d . . . . .
H3 H 0.5353 0.6160 0.0413 0.070 Uiso 1 1 calc R . . . .
C4 C 0.56653(18) 0.5655(2) 0.1333(5) 0.0576(14) Uani 1 1 d . . . . .
H4 H 0.5831 0.5504 0.0839 0.069 Uiso 1 1 calc R . . . .
C5 C 0.57072(15) 0.54847(18) 0.2295(4) 0.0452(11) Uani 1 1 d . . . . .
C6 C 0.54696(17) 0.57262(19) 0.3033(5) 0.0525(12) Uani 1 1 d . . . . .
H6 H 0.5500 0.5622 0.3695 0.063 Uiso 1 1 calc R . . . .
C7 C 0.51851(16) 0.61255(19) 0.2782(4) 0.0512(12) Uani 1 1 d . . . . .
H7 H 0.5026 0.6285 0.3279 0.061 Uiso 1 1 calc R . . . .
C8 C 0.60566(14) 0.50940(18) 0.2598(4) 0.0451(11) Uani 1 1 d . . . . .
C9 C 0.61748(15) 0.47100(18) 0.1737(4) 0.0476(12) Uani 1 1 d . . . . .
C10 C 0.58661(16) 0.4451(2) 0.1210(5) 0.0538(13) Uani 1 1 d . . . . .
H10 H 0.5592 0.4558 0.1301 0.065 Uiso 1 1 calc R . . . .
C11 C 0.59506(16) 0.4042(2) 0.0556(5) 0.0552(13) Uani 1 1 d . . . . .
H11 H 0.5735 0.3876 0.0213 0.066 Uiso 1 1 calc R . . . .
C12 C 0.63575(16) 0.38769(19) 0.0406(5) 0.0501(12) Uani 1 1 d . . . . .
C13 C 0.66699(16) 0.4135(2) 0.0916(5) 0.0612(16) Uani 1 1 d . . . . .
H13 H 0.6944 0.4031 0.0819 0.073 Uiso 1 1 calc R . . . .
C14 C 0.65824(17) 0.4546(2) 0.1569(5) 0.0620(16) Uani 1 1 d . . . . .
H14 H 0.6799 0.4716 0.1902 0.074 Uiso 1 1 calc R . . . .
C15 C 0.64481(17) 0.3398(2) -0.0238(5) 0.0553(14) Uani 1 1 d . . . . .
C16 C 0.59384(15) 0.46907(17) 0.3413(4) 0.0460(11) Uani 1 1 d . . . . .
C17 C 0.62418(17) 0.4416(2) 0.3911(5) 0.0603(15) Uani 1 1 d . . . . .
H17 H 0.6518 0.4520 0.3831 0.072 Uiso 1 1 calc R . . . .
C18 C 0.61512(17) 0.3990(2) 0.4527(5) 0.0620(15) Uani 1 1 d . . . . .
H18 H 0.6365 0.3813 0.4858 0.074 Uiso 1 1 calc R . . . .
C19 C 0.57489(16) 0.38236(19) 0.4657(4) 0.0498(12) Uani 1 1 d . . . . .
C20 C 0.54344(16) 0.4097(2) 0.4173(5) 0.0549(13) Uani 1 1 d . . . . .
H20 H 0.5160 0.3991 0.4259 0.066 Uiso 1 1 calc R . . . .
C21 C 0.55262(16) 0.4526(2) 0.3561(5) 0.0532(13) Uani 1 1 d . . . . .
H21 H 0.5312 0.4708 0.3242 0.064 Uiso 1 1 calc R . . . .
C22 C 0.56540(17) 0.33435(19) 0.5270(4) 0.0498(12) Uani 1 1 d . . . . .
C23 C 0.64055(16) 0.54763(19) 0.2927(4) 0.0500(12) Uani 1 1 d . . . . .
C24 C 0.66434(19) 0.5739(2) 0.2223(5) 0.0592(14) Uani 1 1 d . . . . .
H24 H 0.6615 0.5648 0.1555 0.071 Uiso 1 1 calc R . . . .
C25 C 0.69207(19) 0.6130(2) 0.2486(5) 0.0627(15) Uani 1 1 d . . . . .
H25 H 0.7078 0.6301 0.1998 0.075 Uiso 1 1 calc R . . . .
C26 C 0.69675(17) 0.6273(2) 0.3480(5) 0.0585(14) Uani 1 1 d . . . . .
C27 C 0.67334(19) 0.6019(2) 0.4197(5) 0.0634(15) Uani 1 1 d . . . . .
H27 H 0.6763 0.6108 0.4867 0.076 Uiso 1 1 calc R . . . .
C28 C 0.64517(18) 0.5625(2) 0.3902(5) 0.0600(15) Uani 1 1 d . . . . .
H28 H 0.6290 0.5457 0.4385 0.072 Uiso 1 1 calc R . . . .
C29 C 0.72627(17) 0.6713(2) 0.3785(5) 0.0562(13) Uani 1 1 d . . . . .
C36 C 0.3537(2) 0.7500 0.2676(7) 0.057(2) Uani 1 2 d S T P . .
H36 H 0.3468 0.7500 0.3349 0.069 Uiso 1 2 calc RS T P A .
O11 O 0.4305(3) 0.7439(9) -0.0801(5) 0.085(4) Uani 0.5 1 d D U . A -2
N2 N 0.4618(5) 0.7416(7) -0.2298(10) 0.155(5) Uani 0.5 1 d D U . A -2
C33 C 0.4565(5) 0.7291(6) -0.1370(11) 0.126(5) Uani 0.5 1 d D U . A -2
H33 H 0.4757 0.7051 -0.1110 0.152 Uiso 0.5 1 calc R . . A -2
C34 C 0.4264(9) 0.7850(11) -0.2748(19) 0.212(9) Uani 0.5 1 d D U . A -2
H34A H 0.4241 0.7805 -0.3457 0.318 Uiso 0.5 1 d R . . A -2
H34B H 0.3998 0.7785 -0.2444 0.318 Uiso 0.5 1 d R . . A -2
H34C H 0.4351 0.8209 -0.2603 0.318 Uiso 0.5 1 d R . . A -2
C35 C 0.4967(7) 0.7179(9) -0.2869(16) 0.186(8) Uani 0.5 1 d D U . A -2
H35A H 0.4885 0.7135 -0.3552 0.279 Uiso 0.5 1 d R . . A -2
H35B H 0.5038 0.6837 -0.2592 0.279 Uiso 0.5 1 d R . . A -2
H35C H 0.5204 0.7412 -0.2837 0.279 Uiso 0.5 1 d R . . A -2
O12 O 0.52295(15) 0.7493(6) 0.3351(6) 0.070(2) Uani 0.5 1 d D U . A -1
N1 N 0.5924(2) 0.7498(5) 0.3619(8) 0.097(3) Uani 0.5 1 d D U . A -1
C30 C 0.5534(3) 0.7373(4) 0.3799(10) 0.088(3) Uani 0.5 1 d D U . A -1
H30 H 0.5491 0.7159 0.4357 0.106 Uiso 0.5 1 calc R . . A -1
C31 C 0.6025(5) 0.7880(8) 0.2633(16) 0.140(7) Uani 0.5 1 d D U . A -1
H31A H 0.5804 0.7844 0.2155 0.209 Uiso 0.5 1 d R . . A -1
H31B H 0.6282 0.7769 0.2336 0.209 Uiso 0.5 1 d R . . A -1
H31C H 0.6046 0.8247 0.2838 0.209 Uiso 0.5 1 d R . . A -1
C32 C 0.6248(5) 0.7296(8) 0.4298(16) 0.163(8) Uani 0.5 1 d D U . A -1
H32A H 0.6123 0.7074 0.4800 0.245 Uiso 0.5 1 d R . . A -1
H32B H 0.6386 0.7592 0.4611 0.245 Uiso 0.5 1 d R . . A -1
H32C H 0.6446 0.7090 0.3925 0.245 Uiso 0.5 1 d R . . A -1


_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 Er2 3.5940(7) . ?
Er1 O2 2.309(3) . ?
Er1 O2 2.309(3) 7_575 ?
Er1 O7 2.342(4) 5_666 ?
Er1 O7 2.342(4) 3_656 ?
Er1 O8 2.334(4) 3_656 ?
Er1 O8 2.334(4) 5_666 ?
Er1 O9 2.370(5) . ?
Er1 C22 2.709(5) 5_666 ?
Er1 C22 2.709(5) 3_656 ?
Er1 O12 2.310(5) . ?
Er2 O1 2.376(4) . ?
Er2 O1 2.376(4) 7_575 ?
Er2 O2 2.490(3) 7_575 ?
Er2 O2 2.490(3) . ?
Er2 O3 2.180(4) 3_655 ?
Er2 O3 2.180(4) 5_665 ?
Er2 O9 2.349(5) . ?
Er2 C1 2.805(5) . ?
Er2 C1 2.805(5) 7_575 ?
Er2 O11 2.307(6) . ?
Er3 O1W 2.364(9) . ?
Er3 O4 2.294(4) 3_655 ?
Er3 O4 2.294(4) 5_665 ?
Er3 O5 2.354(4) 4_465 ?
Er3 O5 2.354(4) 6_556 ?
Er3 O6 2.406(4) 6_556 ?
Er3 O6 2.406(4) 4_465 ?
Er3 O10 2.294(7) . ?
Er3 C29 2.732(5) 4_465 ?
Er3 C29 2.732(5) 6_556 ?
O1 C1 1.242(6) . ?
O1W H1WA 0.9720 . ?
O1W H1WB 0.8597 . ?
O2 C1 1.296(6) . ?
O3 Er2 2.180(4) 5_665 ?
O3 C15 1.239(7) . ?
O4 Er3 2.294(4) 5_665 ?
O4 C15 1.225(7) . ?
O5 Er3 2.354(4) 6_656 ?
O5 C29 1.258(7) . ?
O6 Er3 2.406(4) 6_656 ?
O6 C29 1.247(7) . ?
O7 Er1 2.342(4) 5_666 ?
O7 C22 1.265(6) . ?
O8 Er1 2.334(4) 5_666 ?
O8 C22 1.266(7) . ?
O9 C36 1.287(8) . ?
O10 C36 1.199(10) . ?
C1 C2 1.492(7) . ?
C2 C3 1.384(8) . ?
C2 C7 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(8) . ?
C5 C6 1.389(7) . ?
C5 C8 1.543(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.549(7) . ?
C8 C16 1.534(7) . ?
C8 C23 1.538(7) . ?
C9 C10 1.380(7) . ?
C9 C14 1.392(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(7) . ?
C12 C13 1.377(8) . ?
C12 C15 1.505(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(8) . ?
C14 H14 0.9300 . ?
C16 C17 1.366(7) . ?
C16 C21 1.402(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(8) . ?
C19 C20 1.383(7) . ?
C19 C22 1.485(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9300 . ?
C22 Er1 2.709(5) 5_666 ?
C23 C24 1.380(8) . ?
C23 C28 1.368(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(9) . ?
C26 C27 1.376(8) . ?
C26 C29 1.509(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(8) . ?
C28 H28 0.9300 . ?
C29 Er3 2.732(5) 6_656 ?
C36 H36 0.9300 . ?
O11 C33 1.191(13) . ?
N2 C33 1.295(13) . ?
N2 C34 1.69(2) . ?
N2 C35 1.483(17) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9598 . ?
C34 H34C 0.9599 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9598 . ?
C35 H35C 0.9603 . ?
O12 C30 1.188(11) . ?
N1 C30 1.313(12) . ?
N1 C31 1.663(19) . ?
N1 C32 1.474(16) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9597 . ?
C31 H31C 0.9599 . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 Er1 Er2 43.45(8) 7_575 . ?
O2 Er1 Er2 43.45(8) . . ?
O2 Er1 O2 76.64(17) . 7_575 ?
O2 Er1 O7 155.32(13) 7_575 5_666 ?
O2 Er1 O7 91.85(13) . 5_666 ?
O2 Er1 O7 91.85(13) 7_575 3_656 ?
O2 Er1 O7 155.32(13) . 3_656 ?
O2 Er1 O8 144.17(14) . 3_656 ?
O2 Er1 O8 144.17(14) 7_575 5_666 ?
O2 Er1 O8 89.89(17) . 5_666 ?
O2 Er1 O8 89.89(17) 7_575 3_656 ?
O2 Er1 O9 68.74(13) 7_575 . ?
O2 Er1 O9 68.74(13) . . ?
O2 Er1 C22 165.74(15) . 3_656 ?
O2 Er1 C22 165.74(15) 7_575 5_666 ?
O2 Er1 C22 90.27(14) . 5_666 ?
O2 Er1 C22 90.27(14) 7_575 3_656 ?
O2 Er1 O12 77.7(4) . . ?
O2 Er1 O12 78.2(2) 7_575 . ?
O7 Er1 Er2 134.21(10) 3_656 . ?
O7 Er1 Er2 134.21(10) 5_666 . ?
O7 Er1 O7 89.93(19) 3_656 5_666 ?
O7 Er1 O9 127.60(11) 3_656 . ?
O7 Er1 O9 127.60(11) 5_666 . ?
O7 Er1 C22 27.81(14) 5_666 5_666 ?
O7 Er1 C22 27.81(14) 3_656 3_656 ?
O7 Er1 C22 102.40(15) 3_656 5_666 ?
O7 Er1 C22 102.40(15) 5_666 3_656 ?
O8 Er1 Er2 105.52(13) 3_656 . ?
O8 Er1 Er2 105.52(13) 5_666 . ?
O8 Er1 O7 111.18(18) 3_656 5_666 ?
O8 Er1 O7 55.61(13) 5_666 5_666 ?
O8 Er1 O7 55.61(13) 3_656 3_656 ?
O8 Er1 O7 111.18(18) 5_666 3_656 ?
O8 Er1 O8 81.9(3) 5_666 3_656 ?
O8 Er1 O9 75.44(15) 3_656 . ?
O8 Er1 O9 75.44(15) 5_666 . ?
O8 Er1 C22 27.82(15) 5_666 5_666 ?
O8 Er1 C22 27.82(15) 3_656 3_656 ?
O8 Er1 C22 97.75(18) 5_666 3_656 ?
O8 Er1 C22 97.75(18) 3_656 5_666 ?
O9 Er1 Er2 40.18(13) . . ?
O9 Er1 C22 101.47(14) . 5_666 ?
O9 Er1 C22 101.47(14) . 3_656 ?
C22 Er1 Er2 122.45(12) 3_656 . ?
C22 Er1 Er2 122.45(12) 5_666 . ?
C22 Er1 C22 102.1(2) 3_656 5_666 ?
O12 Er1 Er2 96.89(19) . . ?
O12 Er1 O7 78.0(3) . 5_666 ?
O12 Er1 O7 78.6(4) . 3_656 ?
O12 Er1 O8 131.6(3) . 5_666 ?
O12 Er1 O8 132.4(4) . 3_656 ?
O12 Er1 O9 137.1(2) . . ?
O12 Er1 C22 105.4(4) . 3_656 ?
O12 Er1 C22 104.8(3) . 5_666 ?
O1 Er2 Er1 89.34(10) 7_575 . ?
O1 Er2 Er1 89.34(10) . . ?
O1 Er2 O1 81.54(19) 7_575 . ?
O1 Er2 O2 53.60(13) 7_575 7_575 ?
O1 Er2 O2 53.60(13) . . ?
O1 Er2 O2 99.07(13) 7_575 . ?
O1 Er2 O2 99.07(13) . 7_575 ?
O1 Er2 C1 90.49(14) 7_575 . ?
O1 Er2 C1 90.49(14) . 7_575 ?
O1 Er2 C1 26.09(14) . . ?
O1 Er2 C1 26.08(14) 7_575 7_575 ?
O2 Er2 Er1 39.63(8) . . ?
O2 Er2 Er1 39.63(8) 7_575 . ?
O2 Er2 O2 70.21(15) . 7_575 ?
O2 Er2 C1 27.52(14) 7_575 7_575 ?
O2 Er2 C1 84.93(13) . 7_575 ?
O2 Er2 C1 27.52(14) . . ?
O2 Er2 C1 84.93(13) 7_575 . ?
O3 Er2 Er1 107.63(14) 3_655 . ?
O3 Er2 Er1 107.63(14) 5_665 . ?
O3 Er2 O1 85.59(15) 5_665 . ?
O3 Er2 O1 158.58(15) 5_665 7_575 ?
O3 Er2 O1 85.59(15) 3_655 7_575 ?
O3 Er2 O1 158.58(15) 3_655 . ?
O3 Er2 O2 86.79(16) 5_665 . ?
O3 Er2 O2 146.24(16) 5_665 7_575 ?
O3 Er2 O2 146.24(16) 3_655 . ?
O3 Er2 O2 86.79(16) 3_655 7_575 ?
O3 Er2 O3 101.0(2) 5_665 3_655 ?
O3 Er2 O9 82.29(14) 5_665 . ?
O3 Er2 O9 82.29(14) 3_655 . ?
O3 Er2 C1 171.62(17) 3_655 . ?
O3 Er2 C1 85.29(16) 5_665 . ?
O3 Er2 C1 171.62(17) 5_665 7_575 ?
O3 Er2 C1 85.29(16) 3_655 7_575 ?
O3 Er2 O11 79.0(5) 5_665 . ?
O3 Er2 O11 84.9(5) 3_655 . ?
O9 Er2 Er1 40.62(11) . . ?
O9 Er2 O1 118.97(12) . . ?
O9 Er2 O1 118.97(12) . 7_575 ?
O9 Er2 O2 66.12(12) . 7_575 ?
O9 Er2 O2 66.12(12) . . ?
O9 Er2 C1 93.19(14) . . ?
O9 Er2 C1 93.19(14) . 7_575 ?
C1 Er2 Er1 64.85(11) 7_575 . ?
C1 Er2 Er1 64.85(11) . . ?
C1 Er2 C1 87.93(19) . 7_575 ?
O11 Er2 Er1 163.9(3) . . ?
O11 Er2 O1 81.4(5) . 7_575 ?
O11 Er2 O1 76.3(4) . . ?
O11 Er2 O2 134.7(5) . 7_575 ?
O11 Er2 O2 128.9(5) . . ?
O11 Er2 O9 154.8(3) . . ?
O11 Er2 C1 107.3(5) . 7_575 ?
O11 Er2 C1 101.9(4) . . ?
O1W Er3 O6 79.3(2) . 4_465 ?
O1W Er3 O6 79.3(2) . 6_556 ?
O1W Er3 C29 105.4(2) . 4_465 ?
O1W Er3 C29 105.4(2) . 6_556 ?
O4 Er3 O1W 74.0(2) 5_665 . ?
O4 Er3 O1W 74.0(2) 3_655 . ?
O4 Er3 O4 109.4(3) 3_655 5_665 ?
O4 Er3 O5 82.8(2) 5_665 6_556 ?
O4 Er3 O5 82.8(2) 3_655 4_465 ?
O4 Er3 O5 154.3(2) 5_665 4_465 ?
O4 Er3 O5 154.3(2) 3_655 6_556 ?
O4 Er3 O6 148.37(18) 3_655 6_556 ?
O4 Er3 O6 148.37(18) 5_665 4_465 ?
O4 Er3 O6 78.64(16) 5_665 6_556 ?
O4 Er3 O6 78.64(16) 3_655 4_465 ?
O4 Er3 O10 83.01(16) 3_655 . ?
O4 Er3 O10 83.01(16) 5_665 . ?
O4 Er3 C29 79.16(18) 5_665 6_556 ?
O4 Er3 C29 170.59(17) 5_665 4_465 ?
O4 Er3 C29 79.16(18) 3_655 4_465 ?
O4 Er3 C29 170.59(17) 3_655 6_556 ?
O5 Er3 O1W 131.68(18) 6_556 . ?
O5 Er3 O1W 131.68(18) 4_465 . ?
O5 Er3 O5 77.9(3) 4_465 6_556 ?
O5 Er3 O6 54.52(16) 6_556 6_556 ?
O5 Er3 O6 103.16(18) 4_465 6_556 ?
O5 Er3 O6 54.52(16) 4_465 4_465 ?
O5 Er3 O6 103.16(18) 6_556 4_465 ?
O5 Er3 C29 91.00(19) 4_465 6_556 ?
O5 Er3 C29 27.38(17) 4_465 4_465 ?
O5 Er3 C29 91.00(19) 6_556 4_465 ?
O5 Er3 C29 27.38(17) 6_556 6_556 ?
O6 Er3 O6 79.9(2) 6_556 4_465 ?
O6 Er3 C29 27.14(17) 6_556 6_556 ?
O6 Er3 C29 92.00(16) 6_556 4_465 ?
O6 Er3 C29 27.14(17) 4_465 4_465 ?
O6 Er3 C29 92.00(16) 4_465 6_556 ?
O10 Er3 O1W 139.4(3) . . ?
O10 Er3 O5 75.92(17) . 4_465 ?
O10 Er3 O5 75.92(17) . 6_556 ?
O10 Er3 O6 128.63(14) . 6_556 ?
O10 Er3 O6 128.63(14) . 4_465 ?
O10 Er3 C29 102.40(17) . 6_556 ?
O10 Er3 C29 102.40(17) . 4_465 ?
C29 Er3 C29 92.1(2) 6_556 4_465 ?
C1 O1 Er2 96.6(3) . . ?
Er3 O1W H1WA 115.4 . . ?
Er3 O1W H1WB 117.7 . . ?
H1WA O1W H1WB 121.0 . . ?
Er1 O2 Er2 96.92(11) . . ?
C1 O2 Er1 150.4(3) . . ?
C1 O2 Er2 89.9(3) . . ?
C15 O3 Er2 154.4(5) . 5_665 ?
C15 O4 Er3 139.8(4) . 5_665 ?
C29 O5 Er3 93.2(4) . 6_656 ?
C29 O6 Er3 91.2(4) . 6_656 ?
C22 O7 Er1 92.5(3) . 5_666 ?
C22 O8 Er1 92.8(3) . 5_666 ?
Er2 O9 Er1 99.20(18) . . ?
C36 O9 Er1 130.1(6) . . ?
C36 O9 Er2 130.7(6) . . ?
C36 O10 Er3 168.0(6) . . ?
O1 C1 Er2 57.3(3) . . ?
O1 C1 O2 119.9(4) . . ?
O1 C1 C2 122.0(5) . . ?
O2 C1 Er2 62.6(2) . . ?
O2 C1 C2 118.1(5) . . ?
C2 C1 Er2 177.3(3) . . ?
C3 C2 C1 118.3(5) . . ?
C7 C2 C1 122.4(5) . . ?
C7 C2 C3 119.3(5) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 C8 121.3(5) . . ?
C6 C5 C8 119.2(5) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.7(5) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C5 C8 C9 111.9(4) . . ?
C16 C8 C5 115.0(4) . . ?
C16 C8 C9 100.7(4) . . ?
C16 C8 C23 112.6(4) . . ?
C23 C8 C5 102.4(4) . . ?
C23 C8 C9 114.8(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 C14 117.2(5) . . ?
C14 C9 C8 122.3(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C15 120.2(5) . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 C15 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
O3 C15 C12 117.0(5) . . ?
O4 C15 O3 124.7(5) . . ?
O4 C15 C12 118.3(5) . . ?
C17 C16 C8 120.0(5) . . ?
C17 C16 C21 117.4(5) . . ?
C21 C16 C8 121.8(5) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 C22 120.6(5) . . ?
C20 C19 C22 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
O7 C22 Er1 59.7(3) . 5_666 ?
O7 C22 O8 119.0(5) . . ?
O7 C22 C19 121.1(5) . . ?
O8 C22 Er1 59.4(3) . 5_666 ?
O8 C22 C19 119.9(5) . . ?
C19 C22 Er1 177.0(4) . 5_666 ?
C24 C23 C8 120.3(5) . . ?
C28 C23 C8 121.4(5) . . ?
C28 C23 C24 117.7(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C29 121.0(5) . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 C29 119.4(6) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 C27 122.2(6) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
O5 C29 Er3 59.4(3) . 6_656 ?
O5 C29 C26 118.1(6) . . ?
O6 C29 Er3 61.7(3) . 6_656 ?
O6 C29 O5 121.0(5) . . ?
O6 C29 C26 120.8(6) . . ?
C26 C29 Er3 177.4(5) . 6_656 ?
O9 C36 H36 116.7 . . ?
O10 C36 O9 126.7(9) . . ?
O10 C36 H36 116.7 . . ?
C33 O11 Er2 134.0(11) . . ?
C33 N2 C34 114.2(16) . . ?
C33 N2 C35 120.1(16) . . ?
C35 N2 C34 125.8(15) . . ?
O11 C33 N2 129.4(18) . . ?
O11 C33 H33 115.3 . . ?
N2 C33 H33 115.3 . . ?
N2 C34 H34A 109.3 . . ?
N2 C34 H34B 109.8 . . ?
N2 C34 H34C 109.2 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.2 . . ?
N2 C35 H35B 109.7 . . ?
N2 C35 H35C 109.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.5 . . ?
C30 O12 Er1 140.4(8) . . ?
C30 N1 C31 118.0(11) . . ?
C30 N1 C32 118.7(13) . . ?
C32 N1 C31 123.3(11) . . ?
O12 C30 N1 129.3(13) . . ?
O12 C30 H30 115.4 . . ?
N1 C30 H30 115.4 . . ?
N1 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
N1 C31 H31C 109.6 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 H32A 109.6 . . ?
N1 C32 H32B 109.5 . . ?
N1 C32 H32C 109.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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 O2 C1 Er2 -103.9(6) . . . . ?
Er1 O2 C1 O1 -102.3(7) . . . . ?
Er1 O2 C1 C2 79.0(7) . . . . ?
Er1 O7 C22 O8 2.7(6) 5_666 . . . ?
Er1 O7 C22 C19 -176.6(5) 5_666 . . . ?
Er1 O8 C22 O7 -2.7(6) 5_666 . . . ?
Er1 O8 C22 C19 176.6(4) 5_666 . . . ?
Er1 O9 C36 O10 180.000(0) . . . . ?
Er1 O12 C30 N1 -165.6(14) . . . . ?
Er2 O1 C1 O2 -1.7(5) . . . . ?
Er2 O1 C1 C2 176.9(4) . . . . ?
Er2 O2 C1 O1 1.6(5) . . . . ?
Er2 O2 C1 C2 -177.0(4) . . . . ?
Er2 O3 C15 O4 59.5(14) 5_665 . . . ?
Er2 O3 C15 C12 -118.6(8) 5_665 . . . ?
Er2 O9 C36 O10 0.000(1) . . . . ?
Er2 O11 C33 N2 -156.0(17) . . . . ?
Er3 O4 C15 O3 -19.0(13) 5_665 . . . ?
Er3 O4 C15 C12 159.1(5) 5_665 . . . ?
Er3 O5 C29 O6 1.5(6) 6_656 . . . ?
Er3 O5 C29 C26 -179.0(4) 6_656 . . . ?
Er3 O6 C29 O5 -1.5(6) 6_656 . . . ?
Er3 O6 C29 C26 179.1(5) 6_656 . . . ?
Er3 O10 C36 O9 0.000(2) . . . . ?
O1 C1 C2 C3 -0.7(8) . . . . ?
O1 C1 C2 C7 176.9(5) . . . . ?
O2 C1 C2 C3 177.9(5) . . . . ?
O2 C1 C2 C7 -4.5(7) . . . . ?
C1 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C7 C6 -178.5(5) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C3 C2 C7 C6 -0.9(8) . . . . ?
C3 C4 C5 C6 -2.2(9) . . . . ?
C3 C4 C5 C8 -172.8(5) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
C4 C5 C8 C9 -30.9(7) . . . . ?
C4 C5 C8 C16 -145.0(5) . . . . ?
C4 C5 C8 C23 92.6(6) . . . . ?
C5 C6 C7 C2 -0.3(8) . . . . ?
C5 C8 C9 C10 -47.1(6) . . . . ?
C5 C8 C9 C14 143.4(5) . . . . ?
C5 C8 C16 C17 -164.1(5) . . . . ?
C5 C8 C16 C21 26.5(7) . . . . ?
C5 C8 C23 C24 -77.3(6) . . . . ?
C5 C8 C23 C28 93.3(6) . . . . ?
C6 C5 C8 C9 158.5(4) . . . . ?
C6 C5 C8 C16 44.4(6) . . . . ?
C6 C5 C8 C23 -78.1(5) . . . . ?
C7 C2 C3 C4 0.6(8) . . . . ?
C8 C5 C6 C7 172.7(5) . . . . ?
C8 C9 C10 C11 -168.9(5) . . . . ?
C8 C9 C14 C13 168.5(6) . . . . ?
C8 C16 C17 C18 -169.2(6) . . . . ?
C8 C16 C21 C20 168.5(5) . . . . ?
C8 C23 C24 C25 171.8(5) . . . . ?
C8 C23 C28 C27 -172.2(5) . . . . ?
C9 C8 C16 C17 75.4(6) . . . . ?
C9 C8 C16 C21 -94.0(5) . . . . ?
C9 C8 C23 C24 44.2(7) . . . . ?
C9 C8 C23 C28 -145.2(5) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C9 C14 C13 -1.2(9) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C10 C11 C12 C15 174.5(6) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C11 C12 C15 O3 1.5(9) . . . . ?
C11 C12 C15 O4 -176.7(6) . . . . ?
C12 C13 C14 C9 0.4(10) . . . . ?
C13 C12 C15 O3 176.6(6) . . . . ?
C13 C12 C15 O4 -1.6(10) . . . . ?
C14 C9 C10 C11 1.1(9) . . . . ?
C15 C12 C13 C14 -174.6(6) . . . . ?
C16 C8 C9 C10 75.6(6) . . . . ?
C16 C8 C9 C14 -93.9(6) . . . . ?
C16 C8 C23 C24 158.6(5) . . . . ?
C16 C8 C23 C28 -30.8(7) . . . . ?
C16 C17 C18 C19 0.4(10) . . . . ?
C17 C16 C21 C20 -1.1(9) . . . . ?
C17 C18 C19 C20 -1.1(10) . . . . ?
C17 C18 C19 C22 176.1(6) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C18 C19 C22 O7 -174.5(6) . . . . ?
C18 C19 C22 O8 6.2(9) . . . . ?
C19 C20 C21 C16 0.4(9) . . . . ?
C20 C19 C22 O7 2.7(8) . . . . ?
C20 C19 C22 O8 -176.6(6) . . . . ?
C21 C16 C17 C18 0.7(9) . . . . ?
C22 C19 C20 C21 -176.5(5) . . . . ?
C23 C8 C9 C10 -163.2(5) . . . . ?
C23 C8 C9 C14 27.3(7) . . . . ?
C23 C8 C16 C17 -47.3(7) . . . . ?
C23 C8 C16 C21 143.3(5) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C24 C23 C28 C27 -1.3(9) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C24 C25 C26 C29 -178.4(5) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C25 C26 C29 O5 -7.6(9) . . . . ?
C25 C26 C29 O6 171.8(6) . . . . ?
C26 C27 C28 C23 1.2(10) . . . . ?
C27 C26 C29 O5 174.0(6) . . . . ?
C27 C26 C29 O6 -6.5(9) . . . . ?
C28 C23 C24 C25 0.8(9) . . . . ?
C29 C26 C27 C28 177.9(5) . . . . ?
C34 N2 C33 O11 -0.2(3) . . . . ?
C35 N2 C33 O11 -179.8(4) . . . . ?
C31 N1 C30 O12 0.1(3) . . . . ?
C32 N1 C30 O12 179.8(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.678 -0.539 -0.242 5609.5 1203.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_bairx2168c
_database_code_depnum_ccdc_archive 'CCDC 2222634'
loop_
_audit_author_name
_audit_author_address
'Qingchun Xia'
;Henan Normal University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-27
_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         'C31.5 H23.5 B Er1.5 N O10.5'
_chemical_formula_sum            'C31.50 H23.50 B Er1.50 N O10.50'
_chemical_formula_weight         845.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 B1 Er1 Li1 N1'
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'
B B 0.0090 0.0039 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   32.6786(5)
_cell_length_b                   24.8964(4)
_cell_length_c                   13.9814(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11375.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11715
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      70.7700
_cell_measurement_theta_min      4.4550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3284
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25680
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.295
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  25.00   1.00    3.00    --  -35.37  57.00 -30.00   44
  2  ω     24.00  86.00   1.00    3.00    --   35.37-125.00 150.00   62
  3  ω    -31.00  85.00   1.00    3.00    --   35.37   0.00-120.00  116
  4  ω     46.00 107.00   1.00   12.00    --  106.50-111.00 150.00   61
  5  ω     38.00 122.00   1.00   12.00    --  106.50 -45.00-120.00   84
  6  ω     37.00  63.00   1.00   12.00    --  106.50 -30.00 150.00   26
  7  ω     75.00 105.00   1.00   12.00    --  106.50 -95.00 -30.00   30
  8  ω     92.00 128.00   1.00   12.00    --  106.50 -30.00 150.00   36
  9  ω     87.00 133.00   1.00   12.00    --  106.50 -77.00   0.00   46
 10  ω     41.00  68.00   1.00   12.00    --  106.50 -77.00   0.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213294000
_diffrn_orient_matrix_UB_12      0.0537974000
_diffrn_orient_matrix_UB_13      -0.0222012000
_diffrn_orient_matrix_UB_21      0.0011172000
_diffrn_orient_matrix_UB_22      0.0146640000
_diffrn_orient_matrix_UB_23      0.1071343000
_diffrn_orient_matrix_UB_31      0.0419971000
_diffrn_orient_matrix_UB_32      0.0267805000
_diffrn_orient_matrix_UB_33      -0.0138107000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8425
_reflns_number_total             11018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.148
_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)+(0.0631P)²+30.4995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Er1-O6 \\sim Er2-O5
 with sigma of 0.01
3. Restrained planarity
 C29, C30, C31, N1, O6
 with sigma of 0.01
 C32, C33, C34, N2, O5
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim N1 \\sim O6 \\sim C32 \\sim C33 \\sim C34 \\sim
N2 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C29, C30, C31, N1, O6, C32, C33, C34, N2, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Same fragment restrains
{C29, C30, C31, N1, O6} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C32, C33, C34, N2, O5}
7. Others
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) H31C(0.5) N1(0.5) O6(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) N2(0.5)
 O5(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C35(H35), C29(H29), C32(H32)
8.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_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
B1 B 0.6040(2) 0.5070(3) 0.2575(5) 0.0352(14) Uani 1 1 d . . . . .
C1 C 0.56694(16) 0.54831(19) 0.2286(4) 0.0313(11) Uani 1 1 d . . . . .
C2 C 0.53963(19) 0.5695(2) 0.2940(4) 0.0385(13) Uani 1 1 d . . . . .
H2 H 0.540540 0.556768 0.356549 0.046 Uiso 1 1 calc R U . . .
C3 C 0.51111(18) 0.6084(2) 0.2720(4) 0.0360(12) Uani 1 1 d . . . . .
H3 H 0.493116 0.620942 0.318460 0.043 Uiso 1 1 calc R U . . .
C4 C 0.50963(17) 0.6284(2) 0.1808(4) 0.0339(12) Uani 1 1 d . . . . .
C5 C 0.5360(2) 0.6083(2) 0.1127(4) 0.0453(16) Uani 1 1 d . . . . .
H5 H 0.534609 0.620748 0.050049 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5644(2) 0.5695(2) 0.1372(5) 0.0466(15) Uani 1 1 d . . . . .
H6 H 0.582406 0.557143 0.090665 0.056 Uiso 1 1 calc R U . . .
C7 C 0.48058(17) 0.6717(2) 0.1525(4) 0.0343(12) Uani 1 1 d . . . . .
C8 C 0.64020(17) 0.5482(2) 0.2924(4) 0.0354(12) Uani 1 1 d . . . . .
C9 C 0.6452(2) 0.5638(3) 0.3870(5) 0.0480(15) Uani 1 1 d . . . . .
H9 H 0.629483 0.547258 0.434014 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6728(2) 0.6033(3) 0.4138(5) 0.0492(16) Uani 1 1 d . . . . .
H10 H 0.674665 0.613422 0.477696 0.059 Uiso 1 1 calc R U . . .
C11 C 0.69726(18) 0.6276(2) 0.3475(5) 0.0424(14) Uani 1 1 d . . . . .
C12 C 0.6942(2) 0.6129(3) 0.2529(5) 0.0568(19) Uani 1 1 d . . . . .
H12 H 0.710876 0.628909 0.207136 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6658(2) 0.5738(3) 0.2265(5) 0.0514(17) Uani 1 1 d . . . . .
H13 H 0.663830 0.564301 0.162317 0.062 Uiso 1 1 calc R U . . .
C14 C 0.72703(18) 0.6715(2) 0.3752(5) 0.0419(14) Uani 1 1 d . . . . .
C15 C 0.59176(18) 0.4639(2) 0.3413(4) 0.0363(12) Uani 1 1 d . . . . .
C16 C 0.6219(2) 0.4383(3) 0.3951(5) 0.0535(18) Uani 1 1 d . . . . .
H16 H 0.648715 0.450125 0.388229 0.064 Uiso 1 1 calc R U . . .
C17 C 0.61472(19) 0.3973(3) 0.4569(5) 0.0508(17) Uani 1 1 d . . . . .
H17 H 0.636171 0.381942 0.490943 0.061 Uiso 1 1 calc R U . . .
C18 C 0.57448(18) 0.3784(2) 0.4689(4) 0.0354(12) Uani 1 1 d . . . . .
C19 C 0.54393(18) 0.4029(2) 0.4178(5) 0.0410(14) Uani 1 1 d . . . . .
H19 H 0.517040 0.391273 0.424520 0.049 Uiso 1 1 calc R U . . .
C20 C 0.55280(17) 0.4445(2) 0.3566(5) 0.0392(13) Uani 1 1 d . . . . .
H20 H 0.531293 0.460531 0.323599 0.047 Uiso 1 1 calc R U . . .
C21 C 0.56520(19) 0.3325(2) 0.5330(4) 0.0382(13) Uani 1 1 d . . . . .
C22 C 0.61727(17) 0.4677(2) 0.1694(4) 0.0331(12) Uani 1 1 d . . . . .
C23 C 0.6572(2) 0.4490(3) 0.1545(6) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.678282 0.463594 0.190688 0.068 Uiso 1 1 calc R U . . .
C24 C 0.66638(19) 0.4100(3) 0.0889(6) 0.0556(19) Uani 1 1 d . . . . .
H24 H 0.693470 0.399702 0.080098 0.067 Uiso 1 1 calc R U . . .
C25 C 0.63639(17) 0.3862(2) 0.0363(5) 0.0376(13) Uani 1 1 d . . . . .
C26 C 0.59661(18) 0.4035(2) 0.0473(5) 0.0415(14) Uani 1 1 d . . . . .
H26 H 0.575728 0.388436 0.010898 0.050 Uiso 1 1 calc R U . . .
C27 C 0.58808(17) 0.4435(2) 0.1130(4) 0.0390(13) Uani 1 1 d . . . . .
H27 H 0.561065 0.454695 0.119361 0.047 Uiso 1 1 calc R U . . .
C28 C 0.64533(19) 0.3400(2) -0.0284(5) 0.0424(14) Uani 1 1 d . . . . .
C35 C 0.3527(3) 0.750000 0.2633(7) 0.050(2) Uani 1 2 d S T P . .
H35 H 0.345065 0.750000 0.327409 0.060 Uiso 1 2 calc R U P . .
Er1 Er 0.44980(2) 0.750000 0.34619(3) 0.03103(12) Uani 1 2 d DS T P A .
Er2 Er 0.42378(2) 0.750000 0.09692(3) 0.03303(13) Uani 1 2 d DS T P A .
Er3 Er 0.28214(2) 0.750000 0.07639(4) 0.03790(14) Uani 1 2 d S T P . .
C29 C 0.5497(4) 0.7342(4) 0.3471(8) 0.070(3) Uani 0.5 1 d D U P A -1
H29 H 0.545274 0.702605 0.381174 0.084 Uiso 0.5 1 calc R U P A -1
C30 C 0.6212(5) 0.7156(8) 0.3554(17) 0.135(7) Uani 0.5 1 d D U P A -1
H30A H 0.629753 0.725768 0.418528 0.202 Uiso 0.5 1 calc R U P A -1
H30B H 0.642793 0.722824 0.310752 0.202 Uiso 0.5 1 calc R U P A -1
H30C H 0.614855 0.677917 0.354499 0.202 Uiso 0.5 1 calc R U P A -1
C31 C 0.5972(6) 0.7977(8) 0.2725(18) 0.115(7) Uani 0.5 1 d D U P A -1
H31A H 0.580973 0.798819 0.215388 0.172 Uiso 0.5 1 calc R U P A -1
H31B H 0.625719 0.797921 0.255780 0.172 Uiso 0.5 1 calc R U P A -1
H31C H 0.591156 0.828396 0.311471 0.172 Uiso 0.5 1 calc R U P A -1
N1 N 0.5871(3) 0.7444(9) 0.3304(9) 0.089(4) Uani 0.5 1 d D U P A -1
O6 O 0.51975(18) 0.7575(7) 0.3272(6) 0.047(3) Uani 0.5 1 d D U P A -1
C32 C 0.4304(4) 0.7342(6) -0.1331(9) 0.108(4) Uani 0.5 1 d D U P A -2
H32 H 0.438683 0.698998 -0.122409 0.130 Uiso 0.5 1 calc R U P A -2
C33 C 0.4321(8) 0.7167(10) -0.3003(16) 0.183(9) Uani 0.5 1 d D U P A -2
H33A H 0.449368 0.686752 -0.284572 0.274 Uiso 0.5 1 calc R U P A -2
H33B H 0.444904 0.737910 -0.349107 0.274 Uiso 0.5 1 calc R U P A -2
H33C H 0.406207 0.703670 -0.323145 0.274 Uiso 0.5 1 calc R U P A -2
C34 C 0.4117(11) 0.8079(10) -0.2400(18) 0.178(8) Uani 0.5 1 d D U P A -2
H34A H 0.398771 0.809851 -0.301526 0.267 Uiso 0.5 1 calc R U P A -2
H34B H 0.435076 0.831291 -0.238962 0.267 Uiso 0.5 1 calc R U P A -2
H34C H 0.392646 0.818931 -0.191499 0.267 Uiso 0.5 1 calc R U P A -2
N2 N 0.4260(4) 0.7477(12) -0.2199(8) 0.142(4) Uani 0.5 1 d D U P A -2
O5 O 0.4253(3) 0.7602(4) -0.0657(4) 0.069(4) Uani 0.5 1 d D U P A -2
O1 O 0.47789(13) 0.68832(16) 0.0692(3) 0.0417(10) Uani 1 1 d . . . . .
O2 O 0.45701(12) 0.69249(14) 0.2170(3) 0.0359(9) Uani 1 1 d . . . . .
O3 O 0.39036(16) 0.750000 0.2465(4) 0.0345(12) Uani 1 2 d S T P A .
O4 O 0.32502(18) 0.750000 0.2054(6) 0.0534(17) Uani 1 2 d S T P . .
O7 O 0.2827(4) 0.750000 -0.0894(7) 0.116(4) Uani 1 2 d S TU P . .
O8 O 0.75148(15) 0.68988(19) 0.3148(4) 0.0607(14) Uani 1 1 d . . . . .
O9 O 0.72720(15) 0.6894(2) 0.4587(4) 0.0602(13) Uani 1 1 d . . . . .
O10 O 0.52962(13) 0.31396(16) 0.5405(3) 0.0459(10) Uani 1 1 d . . . . .
O11 O 0.59377(16) 0.3124(3) 0.5822(4) 0.083(2) Uani 1 1 d . . . . .
O12 O 0.68161(15) 0.3241(2) -0.0343(5) 0.0802(19) Uani 1 1 d . . . . .
O13 O 0.61676(14) 0.31805(19) -0.0715(4) 0.0563(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
B1 C1 1.638(8) . ?
B1 C8 1.639(8) . ?
B1 C15 1.639(8) . ?
B1 C22 1.632(8) . ?
C1 C2 1.383(8) . ?
C1 C6 1.385(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(8) . ?
C4 C5 1.379(8) . ?
C4 C7 1.489(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9300 . ?
C7 Er2 2.802(6) . ?
C7 O1 1.240(7) . ?
C7 O2 1.294(7) . ?
C8 C9 1.389(9) . ?
C8 C13 1.399(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(9) . ?
C11 C12 1.376(9) . ?
C11 C14 1.513(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(9) . ?
C13 H13 0.9300 . ?
C14 Er3 2.742(6) 6_656 ?
C14 O8 1.249(8) . ?
C14 O9 1.249(8) . ?
C15 C16 1.393(9) . ?
C15 C20 1.378(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(8) . ?
C18 C19 1.371(8) . ?
C18 C21 1.483(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C21 Er1 2.704(6) 5_666 ?
C21 O10 1.255(7) . ?
C21 O11 1.262(8) . ?
C22 C23 1.400(8) . ?
C22 C27 1.377(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(9) . ?
C25 C26 1.378(8) . ?
C25 C28 1.494(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(8) . ?
C27 H27 0.9300 . ?
C28 O12 1.252(7) . ?
C28 O13 1.238(8) . ?
C35 H35 0.9300 . ?
C35 O3 1.253(11) . ?
C35 O4 1.214(11) . ?
Er1 Er2 3.5874(7) . ?
Er1 O6 2.309(6) . ?
Er1 O2 2.317(4) . ?
Er1 O2 2.317(4) 7_575 ?
Er1 O3 2.391(5) . ?
Er1 O10 2.345(4) 5_666 ?
Er1 O10 2.345(4) 3_656 ?
Er1 O11 2.334(5) 3_656 ?
Er1 O11 2.334(5) 5_666 ?
Er2 O5 2.288(6) . ?
Er2 O1 2.374(4) . ?
Er2 O1 2.374(4) 7_575 ?
Er2 O2 2.459(4) . ?
Er2 O2 2.459(4) 7_575 ?
Er2 O3 2.359(5) . ?
Er2 O13 2.180(4) 5_665 ?
Er2 O13 2.180(4) 3_655 ?
Er3 O4 2.284(7) . ?
Er3 O7 2.319(10) . ?
Er3 O8 2.358(4) 6_556 ?
Er3 O8 2.358(4) 4_465 ?
Er3 O9 2.396(5) 4_465 ?
Er3 O9 2.396(5) 6_556 ?
Er3 O12 2.271(5) 3_655 ?
Er3 O12 2.271(5) 5_665 ?
C29 H29 0.9300 . ?
C29 N1 1.270(14) . ?
C29 O6 1.171(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N1 1.37(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 N1 1.59(3) . ?
C32 H32 0.9300 . ?
C32 N2 1.266(15) . ?
C32 O5 1.156(13) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 N2 1.38(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 N2 1.60(3) . ?

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
C1 B1 C8 102.4(4) . . ?
C1 B1 C15 114.0(5) . . ?
C15 B1 C8 111.8(5) . . ?
C22 B1 C1 112.8(5) . . ?
C22 B1 C8 114.1(5) . . ?
C22 B1 C15 102.2(4) . . ?
C2 C1 B1 123.6(5) . . ?
C2 C1 C6 115.2(5) . . ?
C6 C1 B1 120.7(5) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 123.8(6) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 C7 122.2(5) . . ?
C5 C4 C7 118.5(5) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.4(6) . . ?
C5 C6 H6 118.8 . . ?
C4 C7 Er2 177.8(4) . . ?
O1 C7 C4 122.5(5) . . ?
O1 C7 Er2 57.3(3) . . ?
O1 C7 O2 118.6(5) . . ?
O2 C7 C4 118.9(5) . . ?
O2 C7 Er2 61.3(3) . . ?
C9 C8 B1 123.0(5) . . ?
C9 C8 C13 115.4(5) . . ?
C13 C8 B1 121.3(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 C14 121.5(6) . . ?
C12 C11 C14 119.0(6) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 H13 118.6 . . ?
C12 C13 C8 122.8(6) . . ?
C12 C13 H13 118.6 . . ?
C11 C14 Er3 178.9(5) . 6_656 ?
O8 C14 C11 120.2(6) . . ?
O8 C14 Er3 59.1(3) . 6_656 ?
O9 C14 C11 119.9(6) . . ?
O9 C14 Er3 60.8(3) . 6_656 ?
O9 C14 O8 119.9(6) . . ?
C16 C15 B1 120.9(5) . . ?
C20 C15 B1 124.4(5) . . ?
C20 C15 C16 114.1(5) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 C15 124.5(6) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C21 121.4(5) . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 C21 120.6(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 118.1 . . ?
C19 C20 C15 123.7(5) . . ?
C19 C20 H20 118.1 . . ?
C18 C21 Er1 178.1(5) . 5_666 ?
O10 C21 C18 121.5(5) . . ?
O10 C21 Er1 60.1(3) . 5_666 ?
O10 C21 O11 119.6(5) . . ?
O11 C21 C18 118.8(5) . . ?
O11 C21 Er1 59.6(3) . 5_666 ?
C23 C22 B1 124.0(5) . . ?
C27 C22 B1 120.7(5) . . ?
C27 C22 C23 114.5(5) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.7(6) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 C28 121.5(5) . . ?
C26 C25 C28 119.5(5) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 123.8(5) . . ?
C22 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
O12 C28 C25 117.9(6) . . ?
O13 C28 C25 119.2(5) . . ?
O13 C28 O12 122.9(6) . . ?
O3 C35 H35 116.3 . . ?
O4 C35 H35 116.3 . . ?
O4 C35 O3 127.3(9) . . ?
C21 Er1 C21 98.8(3) 3_656 5_666 ?
C21 Er1 Er2 124.34(13) 3_656 . ?
C21 Er1 Er2 124.34(13) 5_666 . ?
O6 Er1 C21 100.9(4) . 3_656 ?
O6 Er1 C21 108.2(4) . 5_666 ?
O6 Er1 Er2 97.05(19) . . ?
O6 Er1 O2 81.9(3) . . ?
O6 Er1 O2 76.1(3) . 7_575 ?
O6 Er1 O3 137.5(2) . . ?
O6 Er1 O10 74.9(3) . 3_656 ?
O6 Er1 O10 81.3(3) . 5_666 ?
O6 Er1 O11 126.8(4) . 3_656 ?
O6 Er1 O11 135.0(4) . 5_666 ?
O2 Er1 C21 92.08(16) . 5_666 ?
O2 Er1 C21 92.08(16) 7_575 3_656 ?
O2 Er1 C21 167.12(16) . 3_656 ?
O2 Er1 C21 167.12(16) 7_575 5_666 ?
O2 Er1 Er2 42.83(9) . . ?
O2 Er1 Er2 42.83(9) 7_575 . ?
O2 Er1 O2 76.33(19) . 7_575 ?
O2 Er1 O3 68.16(14) . . ?
O2 Er1 O3 68.16(14) 7_575 . ?
O2 Er1 O10 156.53(15) 7_575 5_666 ?
O2 Er1 O10 156.53(15) . 3_656 ?
O2 Er1 O10 94.48(15) . 5_666 ?
O2 Er1 O10 94.48(15) 7_575 3_656 ?
O2 Er1 O11 143.91(17) . 3_656 ?
O2 Er1 O11 89.1(2) . 5_666 ?
O2 Er1 O11 89.1(2) 7_575 3_656 ?
O2 Er1 O11 143.91(17) 7_575 5_666 ?
O3 Er1 C21 102.53(16) . 5_666 ?
O3 Er1 C21 102.53(16) . 3_656 ?
O3 Er1 Er2 40.63(13) . . ?
O10 Er1 C21 98.36(17) 5_666 3_656 ?
O10 Er1 C21 98.36(17) 3_656 5_666 ?
O10 Er1 C21 27.64(16) 5_666 5_666 ?
O10 Er1 C21 27.64(16) 3_656 3_656 ?
O10 Er1 Er2 136.43(11) 5_666 . ?
O10 Er1 Er2 136.43(11) 3_656 . ?
O10 Er1 O3 128.83(12) 5_666 . ?
O10 Er1 O3 128.83(12) 3_656 . ?
O10 Er1 O10 85.5(2) 3_656 5_666 ?
O11 Er1 C21 27.80(18) 5_666 5_666 ?
O11 Er1 C21 27.80(18) 3_656 3_656 ?
O11 Er1 C21 97.3(2) 3_656 5_666 ?
O11 Er1 C21 97.3(2) 5_666 3_656 ?
O11 Er1 Er2 105.79(16) 5_666 . ?
O11 Er1 Er2 105.79(16) 3_656 . ?
O11 Er1 O3 75.78(16) 5_666 . ?
O11 Er1 O3 75.78(16) 3_656 . ?
O11 Er1 O10 109.7(2) 3_656 5_666 ?
O11 Er1 O10 55.45(16) 3_656 3_656 ?
O11 Er1 O10 55.45(16) 5_666 5_666 ?
O11 Er1 O10 109.7(2) 5_666 3_656 ?
O11 Er1 O11 83.5(3) 5_666 3_656 ?
C7 Er2 C7 88.2(2) . 7_575 ?
C7 Er2 Er1 64.76(12) 7_575 . ?
C7 Er2 Er1 64.76(12) . . ?
O5 Er2 C7 109.8(3) . . ?
O5 Er2 Er1 163.8(3) . . ?
O5 Er2 O1 83.9(3) . . ?
O5 Er2 O2 137.2(3) . . ?
O5 Er2 O3 152.9(3) . . ?
O1 Er2 C7 26.07(15) . . ?
O1 Er2 C7 90.12(15) . 7_575 ?
O1 Er2 C7 26.06(15) 7_575 7_575 ?
O1 Er2 C7 90.12(15) 7_575 . ?
O1 Er2 Er1 88.98(10) . . ?
O1 Er2 Er1 88.98(10) 7_575 . ?
O1 Er2 O1 80.6(2) 7_575 . ?
O1 Er2 O2 53.55(13) . . ?
O1 Er2 O2 53.55(13) 7_575 7_575 ?
O1 Er2 O2 99.17(14) 7_575 . ?
O1 Er2 O2 99.17(14) . 7_575 ?
O2 Er2 C7 85.61(14) . 7_575 ?
O2 Er2 C7 27.50(14) 7_575 7_575 ?
O2 Er2 C7 27.50(14) . . ?
O2 Er2 C7 85.61(14) 7_575 . ?
O2 Er2 Er1 39.84(8) . . ?
O2 Er2 Er1 39.84(8) 7_575 . ?
O2 Er2 O2 71.23(17) . 7_575 ?
O3 Er2 C7 93.49(15) . 7_575 ?
O3 Er2 C7 93.49(15) . . ?
O3 Er2 Er1 41.29(13) . . ?
O3 Er2 O1 119.32(13) . . ?
O3 Er2 O1 119.32(13) . 7_575 ?
O3 Er2 O2 66.38(13) . . ?
O3 Er2 O2 66.38(13) . 7_575 ?
O13 Er2 C7 84.66(17) 3_655 7_575 ?
O13 Er2 C7 84.66(17) 5_665 . ?
O13 Er2 C7 171.38(18) 5_665 7_575 ?
O13 Er2 C7 171.38(18) 3_655 . ?
O13 Er2 Er1 107.62(14) 5_665 . ?
O13 Er2 Er1 107.62(14) 3_655 . ?
O13 Er2 O5 86.4(3) 5_665 . ?
O13 Er2 O5 76.4(3) 3_655 . ?
O13 Er2 O1 85.60(16) 3_655 7_575 ?
O13 Er2 O1 158.24(16) 5_665 7_575 ?
O13 Er2 O1 85.60(16) 5_665 . ?
O13 Er2 O1 158.24(16) 3_655 . ?
O13 Er2 O2 85.83(17) 5_665 . ?
O13 Er2 O2 146.34(16) 5_665 7_575 ?
O13 Er2 O2 146.34(16) 3_655 . ?
O13 Er2 O2 85.83(17) 3_655 7_575 ?
O13 Er2 O3 82.14(15) 5_665 . ?
O13 Er2 O3 82.14(15) 3_655 . ?
O13 Er2 O13 102.0(3) 5_665 3_655 ?
C14 Er3 C14 90.9(3) 6_556 4_465 ?
O4 Er3 C14 102.01(18) . 6_556 ?
O4 Er3 C14 102.01(18) . 4_465 ?
O4 Er3 O7 141.7(4) . . ?
O4 Er3 O8 75.59(18) . 4_465 ?
O4 Er3 O8 75.59(18) . 6_556 ?
O4 Er3 O9 128.41(15) . 4_465 ?
O4 Er3 O9 128.41(15) . 6_556 ?
O7 Er3 C14 104.6(3) . 4_465 ?
O7 Er3 C14 104.6(3) . 6_556 ?
O7 Er3 O8 130.4(2) . 6_556 ?
O7 Er3 O8 130.4(2) . 4_465 ?
O7 Er3 O9 78.5(3) . 4_465 ?
O7 Er3 O9 78.5(3) . 6_556 ?
O8 Er3 C14 90.80(19) 4_465 6_556 ?
O8 Er3 C14 27.04(18) 6_556 6_556 ?
O8 Er3 C14 90.80(19) 6_556 4_465 ?
O8 Er3 C14 27.04(18) 4_465 4_465 ?
O8 Er3 O8 78.8(3) 4_465 6_556 ?
O8 Er3 O9 54.11(16) 4_465 4_465 ?
O8 Er3 O9 102.33(19) 6_556 4_465 ?
O8 Er3 O9 102.33(19) 4_465 6_556 ?
O8 Er3 O9 54.11(16) 6_556 6_556 ?
O9 Er3 C14 90.41(18) 6_556 4_465 ?
O9 Er3 C14 27.08(18) 6_556 6_556 ?
O9 Er3 C14 27.08(18) 4_465 4_465 ?
O9 Er3 C14 90.41(18) 4_465 6_556 ?
O9 Er3 O9 78.1(3) 6_556 4_465 ?
O12 Er3 C14 80.1(2) 3_655 4_465 ?
O12 Er3 C14 80.1(2) 5_665 6_556 ?
O12 Er3 C14 170.32(19) 5_665 4_465 ?
O12 Er3 C14 170.32(19) 3_655 6_556 ?
O12 Er3 O4 83.37(18) 3_655 . ?
O12 Er3 O4 83.37(18) 5_665 . ?
O12 Er3 O7 74.7(2) 5_665 . ?
O12 Er3 O7 74.7(2) 3_655 . ?
O12 Er3 O8 154.8(2) 5_665 4_465 ?
O12 Er3 O8 82.7(2) 3_655 4_465 ?
O12 Er3 O8 154.8(2) 3_655 6_556 ?
O12 Er3 O8 82.7(2) 5_665 6_556 ?
O12 Er3 O9 148.19(19) 3_655 6_556 ?
O12 Er3 O9 148.19(19) 5_665 4_465 ?
O12 Er3 O9 79.98(19) 3_655 4_465 ?
O12 Er3 O9 79.98(19) 5_665 6_556 ?
O12 Er3 O12 108.8(3) 3_655 5_665 ?
N1 C29 H29 114.4 . . ?
O6 C29 H29 114.4 . . ?
O6 C29 N1 131.2(15) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
C29 N1 C30 129(2) . . ?
C29 N1 C31 117.6(15) . . ?
C30 N1 C31 113.4(14) . . ?
C29 O6 Er1 139.3(12) . . ?
N2 C32 H32 116.0 . . ?
O5 C32 H32 116.0 . . ?
O5 C32 N2 128.0(17) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
C32 N2 C33 128(3) . . ?
C32 N2 C34 116.8(19) . . ?
C33 N2 C34 115.2(18) . . ?
C32 O5 Er2 138.7(10) . . ?
C7 O1 Er2 96.6(3) . . ?
C7 O2 Er1 148.3(4) . . ?
C7 O2 Er2 91.2(3) . . ?
Er1 O2 Er2 97.32(13) . . ?
C35 O3 Er1 133.5(6) . . ?
C35 O3 Er2 128.4(6) . . ?
Er2 O3 Er1 98.08(19) . . ?
C35 O4 Er3 169.7(7) . . ?
C14 O8 Er3 93.9(4) . 6_656 ?
C14 O9 Er3 92.1(4) . 6_656 ?
C21 O10 Er1 92.3(4) . 5_666 ?
C21 O11 Er1 92.6(4) . 5_666 ?
C28 O12 Er3 140.1(4) . 5_665 ?
C28 O13 Er2 151.7(5) . 5_665 ?

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
B1 C1 C2 C3 173.0(5) . . . . ?
B1 C1 C6 C5 -173.7(6) . . . . ?
B1 C8 C9 C10 -172.3(6) . . . . ?
B1 C8 C13 C12 173.5(7) . . . . ?
B1 C15 C16 C17 -171.1(7) . . . . ?
B1 C15 C20 C19 170.4(6) . . . . ?
B1 C22 C23 C24 170.2(7) . . . . ?
B1 C22 C27 C26 -169.6(6) . . . . ?
C1 B1 C8 C9 92.0(7) . . . . ?
C1 B1 C8 C13 -81.9(7) . . . . ?
C1 B1 C15 C16 -159.3(6) . . . . ?
C1 B1 C15 C20 29.7(8) . . . . ?
C1 B1 C22 C23 147.4(6) . . . . ?
C1 B1 C22 C27 -43.3(7) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C1 C6 C5 -1.2(10) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C2 C3 C4 C7 -178.1(5) . . . . ?
C3 C4 C5 C6 -2.0(10) . . . . ?
C3 C4 C7 O1 -176.8(6) . . . . ?
C3 C4 C7 O2 2.7(8) . . . . ?
C4 C5 C6 C1 1.9(11) . . . . ?
C4 C7 O1 Er2 177.4(5) . . . . ?
C4 C7 O2 Er1 76.5(8) . . . . ?
C4 C7 O2 Er2 -177.5(4) . . . . ?
C5 C4 C7 O1 3.5(9) . . . . ?
C5 C4 C7 O2 -177.0(5) . . . . ?
C6 C1 C2 C3 0.8(9) . . . . ?
C7 C4 C5 C6 177.6(6) . . . . ?
C8 B1 C1 C2 -83.7(6) . . . . ?
C8 B1 C1 C6 88.1(6) . . . . ?
C8 B1 C15 C16 -43.7(8) . . . . ?
C8 B1 C15 C20 145.2(6) . . . . ?
C8 B1 C22 C23 31.0(8) . . . . ?
C8 B1 C22 C27 -159.6(5) . . . . ?
C8 C9 C10 C11 -1.9(11) . . . . ?
C9 C8 C13 C12 -0.8(11) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C9 C10 C11 C14 178.9(6) . . . . ?
C10 C11 C12 C13 0.6(12) . . . . ?
C10 C11 C14 O8 173.9(7) . . . . ?
C10 C11 C14 O9 -6.0(10) . . . . ?
C11 C12 C13 C8 -0.5(12) . . . . ?
C11 C14 O8 Er3 -179.1(5) . . . 6_656 ?
C11 C14 O9 Er3 179.1(5) . . . 6_656 ?
C12 C11 C14 O8 -7.7(10) . . . . ?
C12 C11 C14 O9 172.4(7) . . . . ?
C13 C8 C9 C10 1.9(10) . . . . ?
C14 C11 C12 C13 -177.8(6) . . . . ?
C15 B1 C1 C2 37.2(7) . . . . ?
C15 B1 C1 C6 -151.0(6) . . . . ?
C15 B1 C8 C9 -30.5(8) . . . . ?
C15 B1 C8 C13 155.7(6) . . . . ?
C15 B1 C22 C23 -89.8(7) . . . . ?
C15 B1 C22 C27 79.5(6) . . . . ?
C15 C16 C17 C18 0.2(12) . . . . ?
C16 C15 C20 C19 -1.3(9) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C16 C17 C18 C21 177.9(7) . . . . ?
C17 C18 C19 C20 0.3(10) . . . . ?
C17 C18 C21 O10 -176.8(6) . . . . ?
C17 C18 C21 O11 4.6(10) . . . . ?
C18 C19 C20 C15 0.8(10) . . . . ?
C18 C21 O10 Er1 -178.8(5) . . . 5_666 ?
C18 C21 O11 Er1 178.8(5) . . . 5_666 ?
C19 C18 C21 O10 1.8(9) . . . . ?
C19 C18 C21 O11 -176.8(7) . . . . ?
C20 C15 C16 C17 0.8(11) . . . . ?
C21 C18 C19 C20 -178.3(6) . . . . ?
C22 B1 C1 C2 153.2(5) . . . . ?
C22 B1 C1 C6 -35.0(7) . . . . ?
C22 B1 C8 C9 -145.8(6) . . . . ?
C22 B1 C8 C13 40.3(8) . . . . ?
C22 B1 C15 C16 78.8(7) . . . . ?
C22 B1 C15 C20 -92.3(6) . . . . ?
C22 C23 C24 C25 -2.0(13) . . . . ?
C23 C22 C27 C26 0.7(10) . . . . ?
C23 C24 C25 C26 2.7(12) . . . . ?
C23 C24 C25 C28 -173.8(7) . . . . ?
C24 C25 C26 C27 -1.7(10) . . . . ?
C24 C25 C28 O12 -1.2(11) . . . . ?
C24 C25 C28 O13 176.7(7) . . . . ?
C25 C26 C27 C22 -0.1(10) . . . . ?
C25 C28 O12 Er3 158.3(6) . . . 5_665 ?
C25 C28 O13 Er2 -111.2(9) . . . 5_665 ?
C26 C25 C28 O12 -177.7(7) . . . . ?
C26 C25 C28 O13 0.2(10) . . . . ?
C27 C22 C23 C24 0.3(11) . . . . ?
C28 C25 C26 C27 174.9(6) . . . . ?
Er2 C7 O2 Er1 -106.0(6) . . . . ?
N1 C29 O6 Er1 -180.0(10) . . . . ?
O6 C29 N1 C30 -179.95(16) . . . . ?
O6 C29 N1 C31 0.0(2) . . . . ?
N2 C32 O5 Er2 172.7(11) . . . . ?
O5 C32 N2 C33 -179.98(16) . . . . ?
O5 C32 N2 C34 0.0(2) . . . . ?
O1 C7 O2 Er1 -104.0(7) . . . . ?
O1 C7 O2 Er2 2.0(5) . . . . ?
O2 C7 O1 Er2 -2.1(5) . . . . ?
O3 C35 O4 Er3 0.000(1) . . . . ?
O4 C35 O3 Er1 180.000(0) . . . . ?
O4 C35 O3 Er2 0.000(0) . . . . ?
O8 C14 O9 Er3 -0.8(7) . . . 6_656 ?
O9 C14 O8 Er3 0.8(7) . . . 6_656 ?
O10 C21 O11 Er1 0.1(7) . . . 5_666 ?
O11 C21 O10 Er1 -0.1(7) . . . 5_666 ?
O12 C28 O13 Er2 66.5(13) . . . 5_665 ?
O13 C28 O12 Er3 -19.5(14) . . . 5_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.838 -0.628 -0.340 6338.1 910.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2018-12-10
_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 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.347
