# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_DP_MB005_ErBHTC5_RT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2025200'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_DP_MB005_ErBHTC5_RT_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal decomposes during the data collection at room temperature - the exposure time was limited in order to keep the crystal intact
;
_vrf_PLAT029_DP_MB005_ErBHTC5_RT_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.890 Why?
RESPONSE: The crystal decomposes during the data collection at room temperature - the data collection strategy was optimized to keep the crystal intact during the data collecton process
;
_vrf_PLAT234_DP_MB005_ErBHTC5_RT_0m_a 
;
PROBLEM: Large Hirshfeld Difference C12      --C14      .       0.27 Ang.
RESPONSE: Data quality is low due to the slow decompoistion of the crystal at room temperature
;
_vrf_PLAT342_DP_MB005_ErBHTC5_RT_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02169 Ang.
RESPONSE: Data quality is low due to the slow decompoistion of the crystal at room temperature
;
# Added during the CSD deposition process: Tuesday 25 August 2020 09:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H77 Er O4'
_chemical_formula_weight         897.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7671(13)
_cell_length_b                   12.4225(14)
_cell_length_c                   19.496(3)
_cell_angle_alpha                74.976(5)
_cell_angle_beta                 77.692(5)
_cell_angle_gamma                76.963(4)
_cell_volume                     2420.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2165
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      21.52
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    1.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon 50 CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7981
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         21.745
_diffrn_reflns_theta_full        21.745
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             5102
_reflns_number_gt                3559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+18.7011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5102
_refine_ls_number_parameters     570
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.20254(6) 0.66383(6) 0.75529(4) 0.0418(2) Uani 1 1 d . . . . .
O1 O 0.1480(7) 0.7574(7) 0.8358(5) 0.045(2) Uani 1 1 d . . . . .
O4 O 0.0597(9) 0.5409(8) 0.8169(6) 0.059(3) Uani 1 1 d . . . . .
O2 O 0.3781(8) 0.5550(6) 0.7563(5) 0.048(3) Uani 1 1 d . . . . .
O3 O 0.1615(8) 0.7483(7) 0.6537(5) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.1715(12) 0.7956(10) 0.9454(8) 0.041(4) Uani 1 1 d . . . . .
C1 C 0.0924(12) 0.7929(10) 0.8952(8) 0.034(3) Uani 1 1 d . . . . .
C49 C 0.0288(14) 0.5210(11) 0.8959(9) 0.059(5) Uani 1 1 d . . . . .
H49A H 0.1002 0.4711 0.9175 0.071 Uiso 1 1 calc R U . . .
H49B H 0.0120 0.5920 0.9112 0.071 Uiso 1 1 calc R U . . .
C4 C -0.0179(13) 0.8557(10) 1.0302(8) 0.039(4) Uani 1 1 d . . . . .
C19 C 0.7499(14) 0.3628(11) 0.7174(8) 0.054(4) Uani 1 1 d . . . . .
C17 C 0.5246(12) 0.3753(10) 0.7750(7) 0.041(4) Uani 1 1 d . . . . .
C21 C 0.6038(13) 0.5482(11) 0.7039(7) 0.044(4) Uani 1 1 d . . . . .
C18 C 0.6479(13) 0.3151(11) 0.7597(7) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.6628 0.2376 0.7793 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5023(14) 0.4943(11) 0.7442(7) 0.050(4) Uani 1 1 d . . . . .
C6 C -0.0428(12) 0.8343(10) 0.9106(7) 0.037(3) Uani 1 1 d . . . . .
C31 C 0.2040(12) 0.7843(13) 0.5827(8) 0.054(4) Uani 1 1 d . . . . .
C24 C 0.3161(13) 0.3176(12) 0.7792(9) 0.071(5) Uani 1 1 d . . . . .
H24A H 0.2424 0.2910 0.8107 0.107 Uiso 1 1 calc R U . . .
H24B H 0.3498 0.2711 0.7447 0.107 Uiso 1 1 calc R U . . .
H24C H 0.2908 0.3946 0.7546 0.107 Uiso 1 1 calc R U . . .
C3 C 0.1130(12) 0.8258(10) 1.0098(7) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.1662 0.8258 1.0416 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7272(12) 0.4773(11) 0.6902(7) 0.045(4) Uani 1 1 d . . . . .
H20 H 0.7952 0.5108 0.6614 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0919(12) 0.8620(9) 0.9774(8) 0.039(4) Uani 1 1 d . . . . .
H5 H -0.1807 0.8865 0.9878 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2380(14) 0.7116(13) 0.5359(8) 0.052(4) Uani 1 1 d . . . . .
C11 C 0.3629(13) 0.8592(12) 0.8594(8) 0.070(5) Uani 1 1 d . . . . .
H11A H 0.4554 0.8438 0.8474 0.105 Uiso 1 1 calc R U . . .
H11B H 0.3351 0.9343 0.8681 0.105 Uiso 1 1 calc R U . . .
H11C H 0.3256 0.8537 0.8201 0.105 Uiso 1 1 calc R U . . .
C7 C -0.0775(14) 0.8859(11) 1.1010(7) 0.063(5) Uani 1 1 d . . . . .
H7A H -0.1697 0.8932 1.1073 0.095 Uiso 1 1 calc R U . . .
H7B H -0.0562 0.9564 1.1019 0.095 Uiso 1 1 calc R U . . .
H7C H -0.0449 0.8274 1.1392 0.095 Uiso 1 1 calc R U . . .
C22 C 0.8803(13) 0.2937(12) 0.7008(9) 0.080(6) Uani 1 1 d . . . . .
H22A H 0.9397 0.3429 0.6741 0.120 Uiso 1 1 calc R U . . .
H22B H 0.8755 0.2423 0.6726 0.120 Uiso 1 1 calc R U . . .
H22C H 0.9097 0.2515 0.7449 0.120 Uiso 1 1 calc R U . . .
C46 C -0.0234(15) 0.4879(13) 0.7924(9) 0.072(5) Uani 1 1 d . . . . .
H46A H 0.0242 0.4191 0.7778 0.086 Uiso 1 1 calc R U . . .
H46B H -0.0605 0.5388 0.7520 0.086 Uiso 1 1 calc R U . . .
C10 C 0.3747(12) 0.6493(14) 0.9184(8) 0.071(5) Uani 1 1 d . . . . .
H10A H 0.4673 0.6357 0.9133 0.107 Uiso 1 1 calc R U . . .
H10B H 0.3503 0.6380 0.8766 0.107 Uiso 1 1 calc R U . . .
H10C H 0.3406 0.5978 0.9604 0.107 Uiso 1 1 calc R U . . .
C26 C 0.4697(13) 0.1861(10) 0.8507(9) 0.078(6) Uani 1 1 d . . . . .
H26A H 0.3990 0.1493 0.8770 0.116 Uiso 1 1 calc R U . . .
H26B H 0.5310 0.1780 0.8818 0.116 Uiso 1 1 calc R U . . .
H26C H 0.5111 0.1520 0.8108 0.116 Uiso 1 1 calc R U . . .
C27 C 0.5916(14) 0.6766(11) 0.6705(8) 0.048(4) Uani 1 1 d . . . . .
C8 C 0.3195(13) 0.7738(14) 0.9265(9) 0.058(4) Uani 1 1 d . . . . .
C35 C 0.2996(15) 0.7496(15) 0.4655(9) 0.079(5) Uani 1 1 d . . . . .
H35 H 0.3246 0.6999 0.4346 0.095 Uiso 1 1 calc R U . . .
C12 C -0.1397(13) 0.8617(12) 0.8574(8) 0.053(4) Uani 1 1 d . . . . .
C34 C 0.3243(15) 0.8583(16) 0.4406(9) 0.066(5) Uani 1 1 d . . . . .
C23 C 0.4193(13) 0.3113(11) 0.8230(8) 0.055(4) Uani 1 1 d . . . . .
C32 C 0.2212(15) 0.8993(13) 0.5549(8) 0.062(5) Uani 1 1 d . . . . .
C25 C 0.3611(14) 0.3646(13) 0.8886(8) 0.079(6) Uani 1 1 d . . . . .
H25A H 0.2921 0.3273 0.9173 0.118 Uiso 1 1 calc R U . . .
H25B H 0.3280 0.4437 0.8724 0.118 Uiso 1 1 calc R U . . .
H25C H 0.4268 0.3559 0.9171 0.118 Uiso 1 1 calc R U . . .
C42 C 0.156(2) 0.9935(15) 0.5990(10) 0.105(7) Uani 1 1 d . U . . .
C33 C 0.2871(16) 0.9301(13) 0.4854(8) 0.072(5) Uani 1 1 d . . . . .
H33 H 0.3061 1.0028 0.4693 0.086 Uiso 1 1 calc R U . . .
C38 C 0.2043(18) 0.5901(16) 0.5557(10) 0.075(5) Uani 1 1 d . . . . .
C45 C 0.0109(19) 0.9957(16) 0.6155(10) 0.144(10) Uani 1 1 d . U . . .
H45A H -0.0274 1.0365 0.6527 0.216 Uiso 1 1 calc R U . . .
H45B H -0.0053 0.9195 0.6313 0.216 Uiso 1 1 calc R U . . .
H45C H -0.0261 1.0324 0.5728 0.216 Uiso 1 1 calc R U . . .
C9 C 0.3840(14) 0.7879(18) 0.9880(10) 0.114(8) Uani 1 1 d . . . . .
H9A H 0.4763 0.7738 0.9745 0.171 Uiso 1 1 calc R U . . .
H9B H 0.3595 0.7349 1.0317 0.171 Uiso 1 1 calc R U . . .
H9C H 0.3556 0.8637 0.9954 0.171 Uiso 1 1 calc R U . . .
C14 C -0.0979(14) 0.8110(13) 0.7915(9) 0.086(6) Uani 1 1 d . . . . .
H14A H -0.1625 0.8388 0.7609 0.129 Uiso 1 1 calc R U . . .
H14B H -0.0873 0.7299 0.8062 0.129 Uiso 1 1 calc R U . . .
H14C H -0.0174 0.8320 0.7657 0.129 Uiso 1 1 calc R U . . .
C43 C 0.2120(19) 0.9748(13) 0.6685(10) 0.118(8) Uani 1 1 d . U . . .
H43A H 0.1797 1.0397 0.6894 0.177 Uiso 1 1 calc R U . . .
H43B H 0.3046 0.9641 0.6573 0.177 Uiso 1 1 calc R U . . .
H43C H 0.1866 0.9088 0.7021 0.177 Uiso 1 1 calc R U . . .
C48 C -0.086(2) 0.4689(19) 0.9172(12) 0.131(9) Uani 1 1 d . . . . .
H48A H -0.0663 0.3937 0.9474 0.157 Uiso 1 1 calc R U . . .
H48B H -0.1541 0.5140 0.9447 0.157 Uiso 1 1 calc R U . . .
C15 C -0.2637(15) 0.8241(19) 0.8953(10) 0.134(9) Uani 1 1 d . . . . .
H15A H -0.3234 0.8423 0.8620 0.201 Uiso 1 1 calc R U . . .
H15B H -0.2998 0.8620 0.9341 0.201 Uiso 1 1 calc R U . . .
H15C H -0.2477 0.7437 0.9142 0.201 Uiso 1 1 calc R U . . .
C47 C -0.1267(19) 0.4617(19) 0.8559(12) 0.119(9) Uani 1 1 d . . . . .
H47A H -0.2063 0.5152 0.8490 0.143 Uiso 1 1 calc R U . . .
H47B H -0.1430 0.3861 0.8612 0.143 Uiso 1 1 calc R U . . .
C37 C 0.3987(18) 0.8931(16) 0.3632(9) 0.128(8) Uani 1 1 d . . . . .
H37A H 0.4455 0.9514 0.3613 0.191 Uiso 1 1 calc R U . . .
H37B H 0.3384 0.9211 0.3300 0.191 Uiso 1 1 calc R U . . .
H37C H 0.4581 0.8284 0.3504 0.191 Uiso 1 1 calc R U . . .
C13 C -0.1615(19) 0.9909(13) 0.8278(11) 0.128(9) Uani 1 1 d . . . . .
H13A H -0.2294 1.0127 0.7994 0.192 Uiso 1 1 calc R U . . .
H13B H -0.0833 1.0121 0.7984 0.192 Uiso 1 1 calc R U . . .
H13C H -0.1853 1.0285 0.8672 0.192 Uiso 1 1 calc R U . . .
C44 C 0.179(2) 1.1134(13) 0.5544(11) 0.177(11) Uani 1 1 d . U . . .
H44A H 0.1508 1.1668 0.5849 0.266 Uiso 1 1 calc R U . . .
H44B H 0.1302 1.1365 0.5154 0.266 Uiso 1 1 calc R U . . .
H44C H 0.2690 1.1107 0.5355 0.266 Uiso 1 1 calc R U . . .
C28A C 0.737(2) 0.711(2) 0.6343(16) 0.058(10) Uani 0.56(2) 1 d . U P A 1
H28A H 0.7279 0.7920 0.6172 0.087 Uiso 0.56(2) 1 calc R U P A 1
H28B H 0.7745 0.6751 0.5948 0.087 Uiso 0.56(2) 1 calc R U P A 1
H28C H 0.7926 0.6866 0.6701 0.087 Uiso 0.56(2) 1 calc R U P A 1
C29A C 0.548(3) 0.745(2) 0.7273(16) 0.074(12) Uani 0.56(2) 1 d . U P A 1
H29A H 0.5664 0.8202 0.7075 0.110 Uiso 0.56(2) 1 calc R U P A 1
H29B H 0.5932 0.7096 0.7671 0.110 Uiso 0.56(2) 1 calc R U P A 1
H29C H 0.4568 0.7492 0.7435 0.110 Uiso 0.56(2) 1 calc R U P A 1
C30A C 0.526(3) 0.708(3) 0.608(2) 0.088(13) Uani 0.56(2) 1 d . U P A 1
H30A H 0.5794 0.6744 0.5699 0.132 Uiso 0.56(2) 1 calc R U P A 1
H30B H 0.5088 0.7886 0.5918 0.132 Uiso 0.56(2) 1 calc R U P A 1
H30C H 0.4454 0.6801 0.6211 0.132 Uiso 0.56(2) 1 calc R U P A 1
C41A C 0.265(3) 0.518(2) 0.6166(17) 0.106(14) Uani 0.68(3) 1 d . . P B 1
H41A H 0.2588 0.4407 0.6213 0.159 Uiso 0.68(3) 1 calc R U P B 1
H41B H 0.2225 0.5422 0.6600 0.159 Uiso 0.68(3) 1 calc R U P B 1
H41C H 0.3549 0.5246 0.6082 0.159 Uiso 0.68(3) 1 calc R U P B 1
C39A C 0.230(4) 0.538(2) 0.4945(17) 0.093(12) Uani 0.68(3) 1 d . . P B 1
H39A H 0.1783 0.4803 0.5040 0.140 Uiso 0.68(3) 1 calc R U P B 1
H39B H 0.3200 0.5037 0.4865 0.140 Uiso 0.68(3) 1 calc R U P B 1
H39C H 0.2098 0.5941 0.4525 0.140 Uiso 0.68(3) 1 calc R U P B 1
C40A C 0.047(2) 0.612(2) 0.5788(19) 0.113(15) Uani 0.68(3) 1 d . . P B 1
H40A H 0.0189 0.5405 0.5970 0.170 Uiso 0.68(3) 1 calc R U P B 1
H40B H 0.0082 0.6529 0.5375 0.170 Uiso 0.68(3) 1 calc R U P B 1
H40C H 0.0230 0.6552 0.6154 0.170 Uiso 0.68(3) 1 calc R U P B 1
C28B C 0.672(4) 0.718(3) 0.699(3) 0.069(14) Uani 0.44(2) 1 d . U P A 2
H28D H 0.6489 0.7991 0.6909 0.104 Uiso 0.44(2) 1 calc R U P A 2
H28E H 0.7599 0.6973 0.6771 0.104 Uiso 0.44(2) 1 calc R U P A 2
H28F H 0.6638 0.6866 0.7502 0.104 Uiso 0.44(2) 1 calc R U P A 2
C29B C 0.442(3) 0.749(2) 0.6811(19) 0.052(12) Uani 0.44(2) 1 d . U P A 2
H29D H 0.4444 0.8256 0.6823 0.078 Uiso 0.44(2) 1 calc R U P A 2
H29E H 0.3940 0.7142 0.7254 0.078 Uiso 0.44(2) 1 calc R U P A 2
H29F H 0.4012 0.7502 0.6416 0.078 Uiso 0.44(2) 1 calc R U P A 2
C30B C 0.619(6) 0.694(5) 0.593(3) 0.13(2) Uani 0.44(2) 1 d . U P A 2
H30D H 0.5980 0.7738 0.5723 0.196 Uiso 0.44(2) 1 calc R U P A 2
H30E H 0.5688 0.6536 0.5777 0.196 Uiso 0.44(2) 1 calc R U P A 2
H30F H 0.7095 0.6677 0.5785 0.196 Uiso 0.44(2) 1 calc R U P A 2
C41B C 0.144(7) 0.571(8) 0.496(5) 0.12(3) Uani 0.32(3) 1 d . U P B 2
H41D H 0.1015 0.5065 0.5145 0.173 Uiso 0.32(3) 1 calc R U P B 2
H41E H 0.2108 0.5568 0.4563 0.173 Uiso 0.32(3) 1 calc R U P B 2
H41F H 0.0824 0.6368 0.4800 0.173 Uiso 0.32(3) 1 calc R U P B 2
C40B C 0.134(5) 0.541(4) 0.628(3) 0.08(2) Uani 0.32(3) 1 d . U P B 2
H40D H 0.0895 0.4848 0.6233 0.124 Uiso 0.32(3) 1 calc R U P B 2
H40E H 0.0719 0.6001 0.6461 0.124 Uiso 0.32(3) 1 calc R U P B 2
H40F H 0.1941 0.5067 0.6605 0.124 Uiso 0.32(3) 1 calc R U P B 2
C39B C 0.351(6) 0.499(5) 0.556(4) 0.12(3) Uani 0.32(3) 1 d . U P B 2
H39D H 0.3361 0.4218 0.5696 0.180 Uiso 0.32(3) 1 calc R U P B 2
H39E H 0.3964 0.5115 0.5891 0.180 Uiso 0.32(3) 1 calc R U P B 2
H39F H 0.4008 0.5113 0.5083 0.180 Uiso 0.32(3) 1 calc R U P B 2


_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 O2 2.062(8) . ?
Er1 O3 2.076(8) . ?
Er1 O1 2.099(9) . ?
Er1 O4 2.337(9) . ?
Er1 C29B 2.95(3) . ?
O1 C1 1.320(15) . ?
O4 C46 1.439(16) . ?
O4 C49 1.473(16) . ?
O2 C16 1.383(15) . ?
O3 C31 1.351(15) . ?
C2 C3 1.383(17) . ?
C2 C1 1.439(18) . ?
C2 C8 1.535(17) . ?
C1 C6 1.425(16) . ?
C49 C48 1.46(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C4 C3 1.372(16) . ?
C4 C5 1.408(17) . ?
C4 C7 1.497(18) . ?
C19 C20 1.369(16) . ?
C19 C18 1.375(17) . ?
C19 C22 1.490(17) . ?
C17 C18 1.381(16) . ?
C17 C16 1.429(16) . ?
C17 C23 1.537(17) . ?
C21 C16 1.398(16) . ?
C21 C20 1.434(17) . ?
C21 C27 1.546(17) . ?
C18 H18 0.9300 . ?
C6 C5 1.397(17) . ?
C6 C12 1.548(18) . ?
C31 C36 1.386(19) . ?
C31 C32 1.429(18) . ?
C24 C23 1.517(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C36 C35 1.401(19) . ?
C36 C38 1.56(2) . ?
C11 C8 1.516(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C46 C47 1.50(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C10 C8 1.56(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C26 C23 1.521(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28B 1.38(4) . ?
C27 C30B 1.44(6) . ?
C27 C30A 1.46(4) . ?
C27 C29A 1.50(3) . ?
C27 C29B 1.66(3) . ?
C27 C28A 1.68(3) . ?
C8 C9 1.57(2) . ?
C35 C34 1.38(2) . ?
C35 H35 0.9300 . ?
C12 C15 1.494(18) . ?
C12 C14 1.51(2) . ?
C12 C13 1.540(19) . ?
C34 C33 1.35(2) . ?
C34 C37 1.55(2) . ?
C23 C25 1.54(2) . ?
C32 C33 1.389(19) . ?
C32 C42 1.58(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C42 C45 1.52(3) . ?
C42 C43 1.54(2) . ?
C42 C44 1.56(2) . ?
C33 H33 0.9300 . ?
C38 C39A 1.45(3) . ?
C38 C41A 1.47(3) . ?
C38 C40B 1.50(6) . ?
C38 C41B 1.54(8) . ?
C38 C40A 1.63(3) . ?
C38 C39B 1.72(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C48 C47 1.39(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 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 O3 115.0(3) . . ?
O2 Er1 O1 115.9(3) . . ?
O3 Er1 O1 116.7(3) . . ?
O2 Er1 O4 101.4(3) . . ?
O3 Er1 O4 112.6(4) . . ?
O1 Er1 O4 91.3(3) . . ?
O2 Er1 C29B 60.3(6) . . ?
O3 Er1 C29B 76.3(7) . . ?
O1 Er1 C29B 99.1(7) . . ?
O4 Er1 C29B 161.5(6) . . ?
C1 O1 Er1 162.9(8) . . ?
C46 O4 C49 108.4(11) . . ?
C46 O4 Er1 132.1(9) . . ?
C49 O4 Er1 118.9(9) . . ?
C16 O2 Er1 169.2(8) . . ?
C31 O3 Er1 149.0(8) . . ?
C3 C2 C1 119.3(12) . . ?
C3 C2 C8 119.5(13) . . ?
C1 C2 C8 121.1(12) . . ?
O1 C1 C6 122.9(13) . . ?
O1 C1 C2 119.2(11) . . ?
C6 C1 C2 117.9(13) . . ?
C48 C49 O4 106.4(13) . . ?
C48 C49 H49A 110.4 . . ?
O4 C49 H49A 110.4 . . ?
C48 C49 H49B 110.4 . . ?
O4 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C3 C4 C5 114.5(13) . . ?
C3 C4 C7 123.1(14) . . ?
C5 C4 C7 122.3(13) . . ?
C20 C19 C18 117.4(13) . . ?
C20 C19 C22 120.5(13) . . ?
C18 C19 C22 122.1(12) . . ?
C18 C17 C16 117.6(12) . . ?
C18 C17 C23 118.7(11) . . ?
C16 C17 C23 123.7(11) . . ?
C16 C21 C20 116.8(12) . . ?
C16 C21 C27 125.1(12) . . ?
C20 C21 C27 118.0(11) . . ?
C19 C18 C17 124.0(12) . . ?
C19 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
O2 C16 C21 120.8(11) . . ?
O2 C16 C17 118.4(12) . . ?
C21 C16 C17 120.7(12) . . ?
C5 C6 C1 117.7(13) . . ?
C5 C6 C12 116.2(12) . . ?
C1 C6 C12 125.9(13) . . ?
O3 C31 C36 122.0(14) . . ?
O3 C31 C32 119.7(16) . . ?
C36 C31 C32 118.2(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C3 C2 124.8(14) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C19 C20 C21 123.2(12) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C6 C5 C4 125.2(13) . . ?
C6 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C31 C36 C35 119.2(15) . . ?
C31 C36 C38 123.5(14) . . ?
C35 C36 C38 117.2(16) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C46 C47 104.9(15) . . ?
O4 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
O4 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28B C27 C30B 114(3) . . ?
C30A C27 C29A 119(2) . . ?
C28B C27 C21 107.7(18) . . ?
C30B C27 C21 109(3) . . ?
C30A C27 C21 110.7(18) . . ?
C29A C27 C21 111.5(14) . . ?
C28B C27 C29B 111(2) . . ?
C30B C27 C29B 100(3) . . ?
C21 C27 C29B 114.5(14) . . ?
C30A C27 C28A 102.4(17) . . ?
C29A C27 C28A 101.1(18) . . ?
C21 C27 C28A 111.0(12) . . ?
C11 C8 C2 110.2(12) . . ?
C11 C8 C10 111.8(13) . . ?
C2 C8 C10 111.8(11) . . ?
C11 C8 C9 106.5(12) . . ?
C2 C8 C9 111.6(13) . . ?
C10 C8 C9 104.8(14) . . ?
C34 C35 C36 122.1(17) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C15 C12 C14 106.5(14) . . ?
C15 C12 C13 110.8(14) . . ?
C14 C12 C13 105.2(13) . . ?
C15 C12 C6 110.1(12) . . ?
C14 C12 C6 117.2(11) . . ?
C13 C12 C6 106.9(13) . . ?
C33 C34 C35 118.6(15) . . ?
C33 C34 C37 122.0(16) . . ?
C35 C34 C37 119.4(18) . . ?
C24 C23 C26 106.6(13) . . ?
C24 C23 C17 109.0(12) . . ?
C26 C23 C17 113.1(11) . . ?
C24 C23 C25 110.8(12) . . ?
C26 C23 C25 108.0(12) . . ?
C17 C23 C25 109.4(12) . . ?
C33 C32 C31 119.1(15) . . ?
C33 C32 C42 119.5(14) . . ?
C31 C32 C42 121.1(13) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C45 C42 C43 111.2(16) . . ?
C45 C42 C44 107.7(17) . . ?
C43 C42 C44 105.7(18) . . ?
C45 C42 C32 108.4(18) . . ?
C43 C42 C32 112.4(16) . . ?
C44 C42 C32 111.2(14) . . ?
C34 C33 C32 122.2(15) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C39A C38 C41A 113(2) . . ?
C40B C38 C41B 110(4) . . ?
C39A C38 C36 113.3(18) . . ?
C41A C38 C36 111.1(17) . . ?
C40B C38 C36 123(3) . . ?
C41B C38 C36 111(4) . . ?
C39A C38 C40A 105(2) . . ?
C41A C38 C40A 110(2) . . ?
C36 C38 C40A 103.8(16) . . ?
C40B C38 C39B 101(3) . . ?
C41B C38 C39B 106(4) . . ?
C36 C38 C39B 105(2) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C48 C49 109.0(17) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C47 C46 108.8(16) . . ?
C48 C47 H47A 109.9 . . ?
C46 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C38 C41A H41A 109.5 . . ?
C38 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C38 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B Er1 128.1(15) . . ?
C27 C29B H29D 109.5 . . ?
Er1 C29B H29D 116.2 . . ?
C27 C29B H29E 109.5 . . ?
Er1 C29B H29E 32.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
Er1 C29B H29F 77.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C38 C41B H41D 109.5 . . ?
C38 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.152


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DP_PDP039_Er100N3N_300K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2025201'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal decomposes during the data collection at room temperature - the exposure time was limited in order to keep the crystal intact
;
_vrf_PLAT029_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.895 Why?
RESPONSE: The crystal decomposes during the data collection at room temperature - the data collection strategy was optimized to keep the crystal intact during the data collecton process
;
_vrf_PLAT088_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.95 Note
RESPONSE: The crystal decomposes during the data collection at room temperature - the exposure time was limited in order to keep the crystal intact
;
_vrf_PLAT213_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: Atom C28             has ADP max/min Ratio .....        6.2 oblate
RESPONSE: Data quality is low due to the slow decompoistion of the crystal at room temperature
;
_vrf_PLAT112_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         b        100 %Fit
RESPONSE: Attempts to solve and refine the crystal structure in the orthorhombic unit cell failed
;
_vrf_PLAT113_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pnma Check
RESPONSE: Attempts to solve and refine the crystal structure in the orthorhombic unit cell failed
;
_vrf_PLAT213_DP_PDP039_Er100N3N_300K_0m_a_2 
;
PROBLEM: Atom Li1             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Data quality is low due to the slow decompoistion of the crystal at room temperature
;
_vrf_PLAT342_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0325 Ang.
RESPONSE: Data quality is low due to the slow decompoistion of the crystal at room temperature
;
_vrf_PLAT911_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.434        312 Report
RESPONSE: The crystal decomposes during the data collection at room temperature - the exposure time was limited in order to keep the crystal intact
;
_vrf_PLAT919_DP_PDP039_Er100N3N_300K_0m_a 
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check
RESPONSE: The reflection was affected by the beamstop
;
# Added during the CSD deposition process: Tuesday 25 August 2020 09:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H71 Cl2 Er Li2 N4 O4 Si3'
_chemical_formula_weight         900.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2048(16)
_cell_length_b                   18.930(3)
_cell_length_c                   23.147(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.010(5)
_cell_angle_gamma                90
_cell_volume                     4471.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2148
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      17.94

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.111
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon 50 CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6737
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         17.982
_diffrn_reflns_theta_full        17.982
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             2742
_reflns_number_gt                1909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Suite'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2742
_refine_ls_number_parameters     461
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er01 Er 0.55603(7) 0.70993(3) 0.74998(3) 0.0343(3) Uani 1 1 d . . . . .
C1 C 0.7698(15) 0.7567(9) 0.8461(7) 0.064(5) Uani 1 1 d . . . . .
H1A H 0.7583 0.7960 0.8724 0.076 Uiso 1 1 calc R U . A 1
H1AB H 0.8398 0.7274 0.8612 0.076 Uiso 1 1 calc R U . A 1
O1 O 0.9138(11) 0.5989(6) 0.6267(6) 0.069(4) Uani 1 1 d . . . . .
Li1 Li 0.729(3) 0.6134(13) 0.6512(10) 0.054(9) Uani 1 1 d . . . . .
N1 N 0.6463(11) 0.7142(6) 0.8454(5) 0.037(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3651(4) 0.62032(19) 0.74988(18) 0.0553(13) Uani 1 1 d . . . . .
Cl2 Cl 0.7282(4) 0.59039(19) 0.74994(17) 0.0498(13) Uani 1 1 d . . . . .
O2 O 0.6430(12) 0.5324(6) 0.6150(5) 0.069(4) Uani 1 1 d . . . . .
Li2 Li 0.731(2) 0.6145(12) 0.8473(11) 0.044(8) Uani 1 1 d . . . . .
N2 N 0.6479(10) 0.7155(6) 0.6552(4) 0.028(3) Uani 1 1 d . . . . .
Si4 Si 0.5568(5) 0.7293(2) 0.5940(2) 0.0493(15) Uani 1 1 d . . . . .
O4 O 0.9136(11) 0.5989(6) 0.8733(5) 0.083(3) Uani 1 1 d . U . . .
N4 N 0.7123(12) 0.8074(6) 0.7510(6) 0.042(4) Uani 1 1 d . . . . .
N3 N 0.4288(10) 0.8075(5) 0.7494(6) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.7694(15) 0.7577(9) 0.6559(7) 0.059(5) Uani 1 1 d . . . . .
H3A H 0.8409 0.7278 0.6687 0.071 Uiso 1 1 calc R U . B 1
H3AB H 0.7888 0.7726 0.6167 0.071 Uiso 1 1 calc R U . B 1
O3 O 0.6421(13) 0.5327(6) 0.8841(7) 0.066(4) Uani 1 1 d . . . . .
Si5 Si 0.2632(5) 0.8160(2) 0.7496(2) 0.0537(16) Uani 1 1 d . . . . .
C5 C 0.5050(14) 0.8741(8) 0.7509(7) 0.057(5) Uani 1 1 d . . . . .
H5A H 0.5016 0.8948 0.7126 0.069 Uiso 1 1 calc R U . C 1
H5AB H 0.4602 0.9064 0.7768 0.069 Uiso 1 1 calc R U . C 1
Si6 Si 0.5568(5) 0.7289(2) 0.9063(2) 0.0522(16) Uani 1 1 d . . . . .
C28 C 0.688(2) 0.4917(13) 0.5669(9) 0.114(9) Uani 1 1 d . . . . .
H28A H 0.7747 0.4726 0.5748 0.137 Uiso 1 1 calc R U . . .
H28B H 0.6934 0.5209 0.5325 0.137 Uiso 1 1 calc R U . . .
C31 C 0.5472(19) 0.4926(9) 0.6438(8) 0.065(6) Uani 1 1 d . . . . .
H31A H 0.4832 0.5237 0.6616 0.078 Uiso 1 1 calc R U . . .
H31B H 0.5874 0.4642 0.6739 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4117(13) 0.6694(8) 0.9067(6) 0.066(6) Uani 1 1 d . . . . .
H7A H 0.3544 0.6824 0.9378 0.100 Uiso 1 1 calc R U . . .
H7B H 0.4401 0.6214 0.9119 0.100 Uiso 1 1 calc R U . . .
H7C H 0.3659 0.6736 0.8707 0.100 Uiso 1 1 calc R U . . .
C8 C 0.6523(14) 0.7106(8) 0.9739(6) 0.077(6) Uani 1 1 d . . . . .
H8A H 0.5991 0.7211 1.0070 0.115 Uiso 1 1 calc R U . . .
H8B H 0.7295 0.7395 0.9746 0.115 Uiso 1 1 calc R U . . .
H8C H 0.6772 0.6617 0.9748 0.115 Uiso 1 1 calc R U . . .
C16 C 1.0007(19) 0.5599(10) 0.8401(9) 0.102(5) Uani 1 1 d . U . . .
H16A H 1.0332 0.5887 0.8085 0.122 Uiso 1 1 calc R U . . .
H16B H 0.9564 0.5192 0.8239 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4934(16) 0.8223(7) 0.9143(7) 0.087(7) Uani 1 1 d . . . . .
H9A H 0.4465 0.8266 0.9500 0.130 Uiso 1 1 calc R U . . .
H9B H 0.4357 0.8331 0.8827 0.130 Uiso 1 1 calc R U . . .
H9C H 0.5657 0.8547 0.9141 0.130 Uiso 1 1 calc R U . . .
C23 C 0.543(2) 0.4924(11) 0.8544(8) 0.073(6) Uani 1 1 d . . . . .
H23A H 0.5816 0.4639 0.8241 0.087 Uiso 1 1 calc R U . . .
H23B H 0.4779 0.5235 0.8375 0.087 Uiso 1 1 calc R U . . .
C20 C 0.686(2) 0.4922(14) 0.9314(10) 0.113(8) Uani 1 1 d . . . . .
H20A H 0.6918 0.5217 0.9656 0.136 Uiso 1 1 calc R U . . .
H20B H 0.7722 0.4732 0.9233 0.136 Uiso 1 1 calc R U . . .
C21 C 0.592(3) 0.4343(11) 0.9412(9) 0.098(8) Uani 1 1 d . . . . .
H21A H 0.5604 0.4352 0.9807 0.118 Uiso 1 1 calc R U . . .
H21B H 0.6336 0.3889 0.9341 0.118 Uiso 1 1 calc R U . . .
C29 C 0.594(3) 0.4341(11) 0.5582(9) 0.112(9) Uani 1 1 d . . . . .
H29A H 0.6352 0.3888 0.5654 0.134 Uiso 1 1 calc R U . . .
H29B H 0.5613 0.4345 0.5188 0.134 Uiso 1 1 calc R U . . .
C22 C 0.483(2) 0.4469(12) 0.8994(11) 0.107(8) Uani 1 1 d . . . . .
H22A H 0.4521 0.4028 0.8829 0.128 Uiso 1 1 calc R U . . .
H22B H 0.4100 0.4706 0.9180 0.128 Uiso 1 1 calc R U . . .
C10 C 0.4105(12) 0.6703(7) 0.5924(6) 0.058(5) Uani 1 1 d . . . . .
H10A H 0.3446 0.6905 0.5678 0.087 Uiso 1 1 calc R U . . .
H10B H 0.3761 0.6652 0.6308 0.087 Uiso 1 1 calc R U . . .
H10C H 0.4353 0.6247 0.5778 0.087 Uiso 1 1 calc R U . . .
C18 C 1.0896(17) 0.5713(10) 0.9337(8) 0.098(5) Uani 1 1 d . U . . .
H18A H 1.0638 0.5371 0.9627 0.118 Uiso 1 1 calc R U . . .
H18B H 1.1686 0.5953 0.9463 0.118 Uiso 1 1 calc R U . . .
C11 C 0.6545(15) 0.7103(9) 0.5257(7) 0.089(6) Uani 1 1 d . . . . .
H11A H 0.6084 0.7287 0.4928 0.134 Uiso 1 1 calc R U . . .
H11B H 0.6655 0.6602 0.5214 0.134 Uiso 1 1 calc R U . . .
H11C H 0.7390 0.7324 0.5284 0.134 Uiso 1 1 calc R U . . .
C25 C 1.1108(18) 0.5387(11) 0.6243(13) 0.108(8) Uani 1 1 d . . . . .
H25A H 1.1162 0.4877 0.6205 0.130 Uiso 1 1 calc R U . . .
H25B H 1.1918 0.5559 0.6411 0.130 Uiso 1 1 calc R U . . .
C12 C 0.4938(16) 0.8211(7) 0.5841(7) 0.080(6) Uani 1 1 d . . . . .
H12A H 0.4348 0.8222 0.5518 0.121 Uiso 1 1 calc R U . . .
H12B H 0.5659 0.8524 0.5770 0.121 Uiso 1 1 calc R U . . .
H12C H 0.4484 0.8357 0.6184 0.121 Uiso 1 1 calc R U . . .
C24 C 0.999(2) 0.5587(12) 0.6596(9) 0.122(10) Uani 1 1 d . . . . .
H24A H 0.9545 0.5168 0.6736 0.146 Uiso 1 1 calc R U . . .
H24B H 1.0283 0.5858 0.6928 0.146 Uiso 1 1 calc R U . . .
C13 C 0.1850(14) 0.7753(9) 0.8150(7) 0.100(7) Uani 1 1 d . . . . .
H13A H 0.0929 0.7853 0.8149 0.150 Uiso 1 1 calc R U . . .
H13B H 0.2241 0.7945 0.8492 0.150 Uiso 1 1 calc R U . . .
H13C H 0.1981 0.7250 0.8142 0.150 Uiso 1 1 calc R U . . .
C17 C 1.1076(18) 0.5374(10) 0.8756(9) 0.101(5) Uani 1 1 d . U . . .
H17A H 1.1903 0.5518 0.8587 0.121 Uiso 1 1 calc R U . . .
H17B H 1.1075 0.4863 0.8793 0.121 Uiso 1 1 calc R U . . .
C14 C 0.2049(14) 0.9103(7) 0.7501(8) 0.084(6) Uani 1 1 d . . . . .
H14A H 0.1109 0.9112 0.7506 0.126 Uiso 1 1 calc R U . . .
H14B H 0.2363 0.9340 0.7162 0.126 Uiso 1 1 calc R U . . .
H14C H 0.2379 0.9337 0.7839 0.126 Uiso 1 1 calc R U . . .
C30 C 0.482(2) 0.4460(12) 0.6004(11) 0.110(8) Uani 1 1 d . . . . .
H30A H 0.4085 0.4694 0.5821 0.132 Uiso 1 1 calc R U . . .
H30B H 0.4527 0.4020 0.6176 0.132 Uiso 1 1 calc R U . . .
C15 C 0.1837(13) 0.7736(9) 0.6842(7) 0.083(6) Uani 1 1 d . . . . .
H15A H 0.0904 0.7721 0.6896 0.125 Uiso 1 1 calc R U . . .
H15B H 0.2166 0.7264 0.6796 0.125 Uiso 1 1 calc R U . . .
H15C H 0.2037 0.8008 0.6504 0.125 Uiso 1 1 calc R U . . .
C27 C 0.984(2) 0.6218(11) 0.5778(10) 0.113(9) Uani 1 1 d . . . . .
H27A H 1.0198 0.6685 0.5845 0.135 Uiso 1 1 calc R U . . .
H27B H 0.9258 0.6241 0.5446 0.135 Uiso 1 1 calc R U . . .
C19 C 0.9864(17) 0.6203(11) 0.9218(8) 0.096(5) Uani 1 1 d . U . . .
H19A H 0.9289 0.6236 0.9551 0.115 Uiso 1 1 calc R U . . .
H19B H 1.0233 0.6667 0.9148 0.115 Uiso 1 1 calc R U . . .
C26 C 1.086(2) 0.5721(15) 0.5676(10) 0.113(9) Uani 1 1 d . . . . .
H26A H 1.1646 0.5959 0.5538 0.136 Uiso 1 1 calc R U . . .
H26B H 1.0598 0.5372 0.5393 0.136 Uiso 1 1 calc R U . . .
C2A C 0.810(4) 0.784(3) 0.7902(18) 0.058(15) Uani 0.56(5) 1 d . U P D 1
H2AA H 0.8689 0.8237 0.7972 0.069 Uiso 0.56(5) 1 calc R U P D 1
H2AB H 0.8610 0.7479 0.7710 0.069 Uiso 0.56(5) 1 calc R U P D 1
C4A C 0.764(4) 0.818(2) 0.6915(18) 0.058(14) Uani 0.56(5) 1 d . U P D 1
H4AA H 0.7104 0.8532 0.6725 0.070 Uiso 0.56(5) 1 calc R U P D 1
H4AB H 0.8520 0.8371 0.6946 0.070 Uiso 0.56(5) 1 calc R U P D 1
C6A C 0.637(3) 0.8715(17) 0.768(2) 0.057(14) Uani 0.56(5) 1 d . U P D 1
H6AA H 0.6407 0.8758 0.8096 0.068 Uiso 0.56(5) 1 calc R U P D 1
H6AB H 0.6812 0.9124 0.7517 0.068 Uiso 0.56(5) 1 calc R U P D 1
C2B C 0.761(4) 0.822(2) 0.8135(18) 0.029(16) Uani 0.44(5) 1 d . U P D 2
H2BA H 0.8467 0.8443 0.8121 0.034 Uiso 0.44(5) 1 calc R U P D 2
H2BB H 0.7012 0.8541 0.8327 0.034 Uiso 0.44(5) 1 calc R U P D 2
C4B C 0.821(4) 0.786(3) 0.7129(19) 0.046(16) Uani 0.44(5) 1 d . U P D 2
H4BA H 0.8740 0.7506 0.7318 0.055 Uiso 0.44(5) 1 calc R U P D 2
H4BB H 0.8771 0.8270 0.7055 0.055 Uiso 0.44(5) 1 calc R U P D 2
C6B C 0.642(3) 0.8702(18) 0.728(2) 0.023(15) Uani 0.44(5) 1 d . U P D 2
H6BA H 0.6404 0.8681 0.6865 0.028 Uiso 0.44(5) 1 calc R U P D 2
H6BB H 0.6896 0.9126 0.7395 0.028 Uiso 0.44(5) 1 calc R U P D 2


_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
Er01 N3 2.257(10) . ?
Er01 N2 2.388(10) . ?
Er01 N1 2.395(11) . ?
Er01 N4 2.439(11) . ?
Er01 Cl1 2.583(4) . ?
Er01 Cl2 2.865(4) . ?
Er01 Li2 3.40(3) . ?
Er01 Li1 3.42(2) . ?
C1 C2B 1.45(4) . ?
C1 C2A 1.45(3) . ?
C1 N1 1.495(16) . ?
C1 Li2 2.72(3) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
O1 C24 1.383(19) . ?
O1 C27 1.405(19) . ?
O1 Li1 1.98(3) . ?
Li1 O2 1.96(3) . ?
Li1 N2 2.11(3) . ?
Li1 Cl2 2.33(2) . ?
Li1 C3 2.76(3) . ?
Li1 Si4 3.11(3) . ?
N1 Si6 1.702(11) . ?
N1 Li2 2.08(3) . ?
Cl2 Li2 2.30(3) . ?
O2 C31 1.404(16) . ?
O2 C28 1.432(17) . ?
Li2 O4 1.98(3) . ?
Li2 O3 1.99(3) . ?
Li2 Si6 3.12(2) . ?
N2 C3 1.474(15) . ?
N2 Si4 1.714(11) . ?
Si4 C10 1.865(13) . ?
Si4 C12 1.866(14) . ?
Si4 C11 1.905(15) . ?
O4 C16 1.386(18) . ?
O4 C19 1.405(18) . ?
N4 C2A 1.42(3) . ?
N4 C4B 1.48(4) . ?
N4 C6B 1.48(4) . ?
N4 C6A 1.49(4) . ?
N4 C4A 1.49(4) . ?
N4 C2B 1.55(4) . ?
N3 C5 1.482(15) . ?
N3 Si5 1.698(11) . ?
C3 C4A 1.41(3) . ?
C3 C4B 1.52(4) . ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
O3 C20 1.41(2) . ?
O3 C23 1.441(18) . ?
Si5 C13 1.876(15) . ?
Si5 C14 1.880(13) . ?
Si5 C15 1.897(16) . ?
C5 C6A 1.40(3) . ?
C5 C6B 1.50(4) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
Si6 C7 1.861(14) . ?
Si6 C8 1.876(14) . ?
Si6 C9 1.892(14) . ?
C28 C29 1.47(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C30 1.49(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 C17 1.43(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C23 C22 1.48(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 C21 1.47(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.50(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C29 C30 1.52(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C18 C19 1.43(2) . ?
C18 C17 1.50(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 C24 1.46(2) . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C27 C26 1.43(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?

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
N3 Er01 N2 100.6(4) . . ?
N3 Er01 N1 101.5(4) . . ?
N2 Er01 N1 134.0(4) . . ?
N3 Er01 N4 75.9(4) . . ?
N2 Er01 N4 73.7(4) . . ?
N1 Er01 N4 73.4(4) . . ?
N3 Er01 Cl1 96.0(3) . . ?
N2 Er01 Cl1 108.9(3) . . ?
N1 Er01 Cl1 108.2(3) . . ?
N4 Er01 Cl1 171.9(3) . . ?
N3 Er01 Cl2 177.3(3) . . ?
N2 Er01 Cl2 78.1(3) . . ?
N1 Er01 Cl2 78.0(3) . . ?
N4 Er01 Cl2 101.3(3) . . ?
Cl1 Er01 Cl2 86.77(12) . . ?
N3 Er01 Li2 137.9(5) . . ?
N2 Er01 Li2 115.2(5) . . ?
N1 Er01 Li2 37.2(5) . . ?
N4 Er01 Li2 92.9(5) . . ?
Cl1 Er01 Li2 92.8(4) . . ?
Cl2 Er01 Li2 42.0(4) . . ?
N3 Er01 Li1 136.9(5) . . ?
N2 Er01 Li1 37.5(5) . . ?
N1 Er01 Li1 115.8(5) . . ?
N4 Er01 Li1 94.2(5) . . ?
Cl1 Er01 Li1 92.2(5) . . ?
Cl2 Er01 Li1 42.3(4) . . ?
Li2 Er01 Li1 83.5(6) . . ?
C2B C1 N1 113.7(19) . . ?
C2A C1 N1 115.1(18) . . ?
C2B C1 Li2 147(2) . . ?
C2A C1 Li2 114(2) . . ?
N1 C1 Li2 49.2(8) . . ?
C2A C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
Li2 C1 H1A 137.4 . . ?
C2A C1 H1AB 108.5 . . ?
N1 C1 H1AB 108.5 . . ?
Li2 C1 H1AB 62.4 . . ?
H1A C1 H1AB 107.5 . . ?
C24 O1 C27 107.2(14) . . ?
C24 O1 Li1 120.9(15) . . ?
C27 O1 Li1 131.9(15) . . ?
O2 Li1 O1 101.4(11) . . ?
O2 Li1 N2 124.0(15) . . ?
O1 Li1 N2 120.9(13) . . ?
O2 Li1 Cl2 105.7(11) . . ?
O1 Li1 Cl2 105.1(13) . . ?
N2 Li1 Cl2 97.2(9) . . ?
O2 Li1 C3 149.0(14) . . ?
O1 Li1 C3 90.5(10) . . ?
N2 Li1 C3 31.7(5) . . ?
Cl2 Li1 C3 98.5(9) . . ?
O2 Li1 Si4 96.6(11) . . ?
O1 Li1 Si4 120.9(11) . . ?
N2 Li1 Si4 31.5(5) . . ?
Cl2 Li1 Si4 123.1(9) . . ?
C3 Li1 Si4 53.3(6) . . ?
O2 Li1 Er01 118.1(11) . . ?
O1 Li1 Er01 139.1(12) . . ?
N2 Li1 Er01 43.6(5) . . ?
Cl2 Li1 Er01 56.0(5) . . ?
C3 Li1 Er01 61.5(5) . . ?
Si4 Li1 Er01 67.3(5) . . ?
C1 N1 Si6 110.9(9) . . ?
C1 N1 Li2 97.8(11) . . ?
Si6 N1 Li2 110.9(9) . . ?
C1 N1 Er01 110.6(8) . . ?
Si6 N1 Er01 124.3(6) . . ?
Li2 N1 Er01 98.6(8) . . ?
Li2 Cl2 Li1 157.7(8) . . ?
Li2 Cl2 Er01 81.5(6) . . ?
Li1 Cl2 Er01 81.7(6) . . ?
C31 O2 C28 107.8(14) . . ?
C31 O2 Li1 122.1(13) . . ?
C28 O2 Li1 127.6(15) . . ?
O4 Li2 O3 100.6(12) . . ?
O4 Li2 N1 122.4(13) . . ?
O3 Li2 N1 121.6(12) . . ?
O4 Li2 Cl2 106.4(11) . . ?
O3 Li2 Cl2 105.0(11) . . ?
N1 Li2 Cl2 98.9(11) . . ?
O4 Li2 C1 90.9(10) . . ?
O3 Li2 C1 147.2(12) . . ?
N1 Li2 C1 33.0(5) . . ?
Cl2 Li2 C1 100.9(9) . . ?
O4 Li2 Si6 120.5(11) . . ?
O3 Li2 Si6 95.2(9) . . ?
N1 Li2 Si6 30.6(5) . . ?
Cl2 Li2 Si6 124.0(10) . . ?
C1 Li2 Si6 53.1(5) . . ?
O4 Li2 Er01 141.0(11) . . ?
O3 Li2 Er01 117.2(11) . . ?
N1 Li2 Er01 44.2(6) . . ?
Cl2 Li2 Er01 56.5(5) . . ?
C1 Li2 Er01 62.8(6) . . ?
Si6 Li2 Er01 67.7(5) . . ?
C3 N2 Si4 112.5(9) . . ?
C3 N2 Li1 99.5(11) . . ?
Si4 N2 Li1 108.5(9) . . ?
C3 N2 Er01 110.2(8) . . ?
Si4 N2 Er01 123.6(5) . . ?
Li1 N2 Er01 98.9(7) . . ?
N2 Si4 C10 111.1(6) . . ?
N2 Si4 C12 115.4(7) . . ?
C10 Si4 C12 106.2(7) . . ?
N2 Si4 C11 111.9(6) . . ?
C10 Si4 C11 106.8(7) . . ?
C12 Si4 C11 104.7(7) . . ?
N2 Si4 Li1 40.0(6) . . ?
C10 Si4 Li1 92.3(7) . . ?
C12 Si4 Li1 154.7(7) . . ?
C11 Si4 Li1 85.6(7) . . ?
C16 O4 C19 104.9(14) . . ?
C16 O4 Li2 120.9(14) . . ?
C19 O4 Li2 134.2(14) . . ?
C4B N4 C6B 112(2) . . ?
C2A N4 C6A 117(2) . . ?
C2A N4 C4A 112(2) . . ?
C6A N4 C4A 109(2) . . ?
C4B N4 C2B 111(2) . . ?
C6B N4 C2B 110(2) . . ?
C2A N4 Er01 103.5(16) . . ?
C4B N4 Er01 106.5(17) . . ?
C6B N4 Er01 106.8(14) . . ?
C6A N4 Er01 106.4(13) . . ?
C4A N4 Er01 108.9(14) . . ?
C2B N4 Er01 110.7(13) . . ?
C5 N3 Si5 116.2(8) . . ?
C5 N3 Er01 113.2(8) . . ?
Si5 N3 Er01 130.6(6) . . ?
C4A C3 N2 114.3(17) . . ?
N2 C3 C4B 119.7(17) . . ?
C4A C3 Li1 144.8(19) . . ?
N2 C3 Li1 48.8(8) . . ?
C4B C3 Li1 116(2) . . ?
C4A C3 H3A 108.7 . . ?
N2 C3 H3A 108.7 . . ?
Li1 C3 H3A 63.0 . . ?
C4A C3 H3AB 108.7 . . ?
N2 C3 H3AB 108.7 . . ?
Li1 C3 H3AB 106.3 . . ?
H3A C3 H3AB 107.6 . . ?
C20 O3 C23 107.8(15) . . ?
C20 O3 Li2 127.7(17) . . ?
C23 O3 Li2 122.0(17) . . ?
N3 Si5 C13 112.8(6) . . ?
N3 Si5 C14 113.9(6) . . ?
C13 Si5 C14 104.6(7) . . ?
N3 Si5 C15 112.5(6) . . ?
C13 Si5 C15 106.7(8) . . ?
C14 Si5 C15 105.7(8) . . ?
C6A C5 N3 118.7(18) . . ?
N3 C5 C6B 116.1(17) . . ?
C6A C5 H5A 107.6 . . ?
N3 C5 H5A 107.6 . . ?
C6A C5 H5AB 107.6 . . ?
N3 C5 H5AB 107.6 . . ?
H5A C5 H5AB 107.1 . . ?
N1 Si6 C7 109.4(6) . . ?
N1 Si6 C8 112.5(6) . . ?
C7 Si6 C8 107.3(7) . . ?
N1 Si6 C9 114.6(7) . . ?
C7 Si6 C9 107.1(7) . . ?
C8 Si6 C9 105.7(8) . . ?
N1 Si6 Li2 38.5(6) . . ?
C7 Si6 Li2 92.1(6) . . ?
C8 Si6 Li2 86.6(7) . . ?
C9 Si6 Li2 152.5(7) . . ?
O2 C28 C29 107.1(16) . . ?
O2 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O2 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
O2 C31 C30 107.9(16) . . ?
O2 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O2 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
Si6 C7 H7A 109.5 . . ?
Si6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C8 H8A 109.5 . . ?
Si6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C16 C17 109.2(17) . . ?
O4 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
O4 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C23 C22 105.3(16) . . ?
O3 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
O3 C23 H23B 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
O3 C20 C21 108.7(18) . . ?
O3 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O3 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C22 105.3(17) . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C28 C29 C30 107.1(18) . . ?
C28 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C23 C22 C21 103.7(17) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C18 C17 101.2(16) . . ?
C19 C18 H18A 111.5 . . ?
C17 C18 H18A 111.5 . . ?
C19 C18 H18B 111.5 . . ?
C17 C18 H18B 111.5 . . ?
H18A C18 H18B 109.3 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C25 C26 104.8(16) . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C24 C25 109.0(18) . . ?
O1 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O1 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 C18 107.0(17) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C30 C29 100.8(17) . . ?
C31 C30 H30A 111.6 . . ?
C29 C30 H30A 111.6 . . ?
C31 C30 H30B 111.6 . . ?
C29 C30 H30B 111.6 . . ?
H30A C30 H30B 109.4 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C27 C26 107.6(16) . . ?
O1 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O4 C19 C18 110.9(17) . . ?
O4 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C27 C26 C25 105.0(16) . . ?
C27 C26 H26A 110.7 . . ?
C25 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
N4 C2A C1 119(3) . . ?
N4 C2A H2AA 107.7 . . ?
C1 C2A H2AA 107.6 . . ?
N4 C2A H2AB 107.7 . . ?
C1 C2A H2AB 107.7 . . ?
H2AA C2A H2AB 107.1 . . ?
C3 C4A N4 117(3) . . ?
C3 C4A H4AA 108.1 . . ?
N4 C4A H4AA 108.1 . . ?
C3 C4A H4AB 108.1 . . ?
N4 C4A H4AB 108.1 . . ?
H4AA C4A H4AB 107.3 . . ?
C5 C6A N4 117(3) . . ?
C5 C6A H6AA 108.1 . . ?
N4 C6A H6AA 108.1 . . ?
C5 C6A H6AB 108.1 . . ?
N4 C6A H6AB 108.1 . . ?
H6AA C6A H6AB 107.3 . . ?
C1 C2B N4 111(3) . . ?
C1 C2B H2BA 109.5 . . ?
N4 C2B H2BA 109.5 . . ?
C1 C2B H2BB 109.5 . . ?
N4 C2B H2BB 109.5 . . ?
H2BA C2B H2BB 108.1 . . ?
N4 C4B C3 111(3) . . ?
N4 C4B H4BA 109.5 . . ?
C3 C4B H4BA 109.5 . . ?
N4 C4B H4BB 109.5 . . ?
C3 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.1 . . ?
N4 C6B C5 112(3) . . ?
N4 C6B H6BA 109.3 . . ?
C5 C6B H6BA 109.3 . . ?
N4 C6B H6BB 109.3 . . ?
C5 C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.099


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DP_MB019_1
_database_code_depnum_ccdc_archive 'CCDC 2025204'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_DP_MB019_1          
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From Er01            5.02 eA-3
RESPONSE: This is associated with the imperfect absorption correction in these heavy metal compounds. The crystals are also air sensitive and undergo fast decomposition at room temeprature
;
_vrf_PLAT973_DP_MB019_1          
;
PROBLEM: Check Calcd Positive Resid. Density on      Er01       2.27 eA-3
RESPONSE: This is associated with the imperfect absorption correction in these heavy metal compounds. The crystals are also air sensitive and undergo fast decomposition at room temeprature
;
_vrf_PLAT971_DP_MB019_1_2        
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Er01            2.85 eA-3
RESPONSE: This is associated with the imperfect absorption correction in these heavy metal compounds. The crystals are also air sensitive and undergo fast decomposition at room temeprature
;
_vrf_PLAT972_DP_MB019_1          
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From Er01           -2.56 eA-3
RESPONSE: This is associated with the imperfect absorption correction in these heavy metal compounds. The crystals are also air sensitive and undergo fast decomposition at room temeprature
;
# Added during the CSD deposition process: Tuesday 25 August 2020 09:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H95 Er O4'
_chemical_formula_weight         1023.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.39080(10)
_cell_length_b                   13.7538(2)
_cell_length_c                   21.5780(3)
_cell_angle_alpha                98.9620(10)
_cell_angle_beta                 99.5810(10)
_cell_angle_gamma                109.2870(10)
_cell_volume                     2795.55(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    28800
_cell_measurement_theta_min      2.2320
_cell_measurement_theta_max      33.7140

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58260
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         33.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19074
_reflns_number_gt                16013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.0616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19074
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er01 Er 0.42673(2) 0.60241(2) 0.76570(2) 0.01544(4) Uani 1 1 d . . . . .
C1 C 0.3978(3) 0.8279(2) 0.74251(13) 0.0165(5) Uani 1 1 d . . . . .
O1 O 0.3667(2) 0.73054(15) 0.75505(9) 0.0177(4) Uani 1 1 d . . . . .
O2 O 0.3984(2) 0.48919(15) 0.68440(9) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.4717(3) 0.9198(2) 0.79295(13) 0.0171(5) Uani 1 1 d . . . . .
O3 O 0.37065(19) 0.55097(15) 0.84679(9) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.5270(3) 1.0169(2) 0.77616(13) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.5811 1.0762 0.8088 0.022 Uiso 1 1 calc R U . . .
O4 O 0.6618(2) 0.70761(16) 0.78422(10) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.5047(3) 1.0288(2) 0.71278(13) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.4137(3) 0.9398(2) 0.66619(13) 0.0183(5) Uani 1 1 d . . . . .
H5 H 0.3898 0.9473 0.6242 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4428(3) 1.1826(2) 0.69373(16) 0.0256(6) Uani 1 1 d . . . . .
H9A H 0.4748 1.2510 0.6838 0.038 Uiso 1 1 calc R U . . .
H9B H 0.4186 1.1890 0.7348 0.038 Uiso 1 1 calc R U . . .
H9C H 0.3619 1.1361 0.6610 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6895(3) 1.2137(3) 0.74654(15) 0.0254(6) Uani 1 1 d . . . . .
H8A H 0.7260 1.2783 0.7326 0.038 Uiso 1 1 calc R U . . .
H8B H 0.7594 1.1823 0.7516 0.038 Uiso 1 1 calc R U . . .
H8C H 0.6651 1.2285 0.7870 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5595(3) 1.1375(2) 0.69627(14) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.3565(3) 0.8405(2) 0.67892(13) 0.0170(5) Uani 1 1 d . . . . .
C10 C 0.5986(3) 1.1280(2) 0.63056(15) 0.0238(6) Uani 1 1 d . . . . .
H10A H 0.6307 1.1966 0.6209 0.036 Uiso 1 1 calc R U . . .
H10B H 0.5177 1.0818 0.5977 0.036 Uiso 1 1 calc R U . . .
H10C H 0.6717 1.0997 0.6320 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4766(3) 0.9178(2) 0.86472(14) 0.0213(5) Uani 1 1 d . . . . .
C12 C 0.5524(4) 0.8490(3) 0.89076(15) 0.0265(6) Uani 1 1 d . . . . .
H12A H 0.5540 0.8539 0.9358 0.040 Uiso 1 1 calc R U . . .
H12B H 0.6468 0.8731 0.8853 0.040 Uiso 1 1 calc R U . . .
H12C H 0.5040 0.7767 0.8675 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3237(3) 0.8770(3) 0.87143(16) 0.0261(6) Uani 1 1 d . . . . .
H13A H 0.3225 0.8730 0.9154 0.039 Uiso 1 1 calc R U . . .
H13B H 0.2742 0.8080 0.8437 0.039 Uiso 1 1 calc R U . . .
H13C H 0.2792 0.9245 0.8594 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5498(4) 1.0288(3) 0.90901(15) 0.0306(7) Uani 1 1 d . . . . .
H14A H 0.5469 1.0246 0.9528 0.046 Uiso 1 1 calc R U . . .
H14B H 0.5026 1.0742 0.8961 0.046 Uiso 1 1 calc R U . . .
H14C H 0.6456 1.0568 0.9059 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2439(3) 0.7494(2) 0.62635(13) 0.0176(5) Uani 1 1 d . . . . .
C16 C 0.2973(3) 0.6621(2) 0.60312(14) 0.0203(5) Uani 1 1 d . . . . .
H16A H 0.2235 0.6061 0.5714 0.031 Uiso 1 1 calc R U . . .
H16B H 0.3267 0.6348 0.6390 0.031 Uiso 1 1 calc R U . . .
H16C H 0.3753 0.6907 0.5844 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1124(3) 0.7052(2) 0.65248(15) 0.0237(6) Uani 1 1 d . . . . .
H17A H 0.0420 0.6480 0.6200 0.036 Uiso 1 1 calc R U . . .
H17B H 0.0769 0.7601 0.6636 0.036 Uiso 1 1 calc R U . . .
H17C H 0.1363 0.6798 0.6901 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3656(3) 0.4065(2) 0.63353(13) 0.0154(5) Uani 1 1 d . . . . .
C18 C 0.1975(3) 0.7874(3) 0.56620(15) 0.0253(6) Uani 1 1 d . . . . .
H18A H 0.1199 0.7308 0.5367 0.038 Uiso 1 1 calc R U . . .
H18B H 0.2741 0.8092 0.5456 0.038 Uiso 1 1 calc R U . . .
H18C H 0.1695 0.8461 0.5787 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2289(3) 0.3269(2) 0.61562(13) 0.0159(5) Uani 1 1 d . . . . .
C21 C 0.1994(3) 0.2430(2) 0.56360(13) 0.0176(5) Uani 1 1 d . . . . .
H21 H 0.1099 0.1911 0.5518 0.021 Uiso 1 1 calc R U . . .
C22 C 0.2964(3) 0.2321(2) 0.52813(13) 0.0167(5) Uani 1 1 d . . . . .
C23 C 0.4282(3) 0.3109(2) 0.54682(13) 0.0167(5) Uani 1 1 d . . . . .
H23 H 0.4949 0.3054 0.5240 0.020 Uiso 1 1 calc R U . . .
C24 C 0.4667(3) 0.3985(2) 0.59811(12) 0.0149(5) Uani 1 1 d . . . . .
C25 C 0.2550(3) 0.1356(2) 0.47233(13) 0.0185(5) Uani 1 1 d . . . . .
C26 C 0.2205(3) 0.0350(2) 0.49896(15) 0.0251(6) Uani 1 1 d . . . . .
H26A H 0.1932 -0.0258 0.4641 0.038 Uiso 1 1 calc R U . . .
H26B H 0.1451 0.0293 0.5202 0.038 Uiso 1 1 calc R U . . .
H26C H 0.3018 0.0385 0.5292 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3724(3) 0.1404(2) 0.43728(16) 0.0268(6) Uani 1 1 d . . . . .
H27A H 0.3409 0.0798 0.4019 0.040 Uiso 1 1 calc R U . . .
H27B H 0.4528 0.1407 0.4667 0.040 Uiso 1 1 calc R U . . .
H27C H 0.3973 0.2037 0.4212 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1251(3) 0.1276(3) 0.42309(15) 0.0252(6) Uani 1 1 d . . . . .
H28A H 0.1013 0.0677 0.3880 0.038 Uiso 1 1 calc R U . . .
H28B H 0.1447 0.1909 0.4069 0.038 Uiso 1 1 calc R U . . .
H28C H 0.0480 0.1191 0.4435 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6169(3) 0.4821(2) 0.61445(13) 0.0166(5) Uani 1 1 d . . . . .
C30 C 0.7057(3) 0.4563(2) 0.56839(15) 0.0249(6) Uani 1 1 d . . . . .
H30A H 0.7976 0.5105 0.5803 0.037 Uiso 1 1 calc R U . . .
H30B H 0.6615 0.4530 0.5249 0.037 Uiso 1 1 calc R U . . .
H30C H 0.7134 0.3894 0.5712 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6952(3) 0.4892(2) 0.68251(13) 0.0202(5) Uani 1 1 d . . . . .
H31A H 0.7871 0.5430 0.6921 0.030 Uiso 1 1 calc R U . . .
H31B H 0.7034 0.4224 0.6852 0.030 Uiso 1 1 calc R U . . .
H31C H 0.6444 0.5067 0.7131 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6111(3) 0.5897(2) 0.60719(15) 0.0215(5) Uani 1 1 d . . . . .
H32A H 0.7044 0.6421 0.6195 0.032 Uiso 1 1 calc R U . . .
H32B H 0.5552 0.6092 0.6344 0.032 Uiso 1 1 calc R U . . .
H32C H 0.5701 0.5854 0.5631 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1143(3) 0.3289(2) 0.65196(13) 0.0183(5) Uani 1 1 d . . . . .
C34 C 0.1608(3) 0.3229(2) 0.72198(14) 0.0220(6) Uani 1 1 d . . . . .
H34A H 0.0873 0.3219 0.7438 0.033 Uiso 1 1 calc R U . . .
H34B H 0.2437 0.3835 0.7433 0.033 Uiso 1 1 calc R U . . .
H34C H 0.1806 0.2596 0.7227 0.033 Uiso 1 1 calc R U . . .
C35 C 0.0779(3) 0.4279(2) 0.64826(15) 0.0229(6) Uani 1 1 d . . . . .
H35A H 0.0014 0.4252 0.6684 0.034 Uiso 1 1 calc R U . . .
H35B H 0.0513 0.4303 0.6039 0.034 Uiso 1 1 calc R U . . .
H35C H 0.1581 0.4900 0.6702 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0235(3) 0.2340(2) 0.62350(15) 0.0243(6) Uani 1 1 d . . . . .
H36A H -0.0904 0.2380 0.6487 0.036 Uiso 1 1 calc R U . . .
H36B H -0.0066 0.1696 0.6243 0.036 Uiso 1 1 calc R U . . .
H36C H -0.0599 0.2351 0.5798 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3054(3) 0.4690(2) 0.87178(12) 0.0146(5) Uani 1 1 d . . . . .
C38 C 0.1697(3) 0.4537(2) 0.88265(13) 0.0164(5) Uani 1 1 d . . . . .
C39 C 0.0984(3) 0.3604(2) 0.89996(13) 0.0186(5) Uani 1 1 d . . . . .
H39 H 0.0084 0.3489 0.9059 0.022 Uiso 1 1 calc R U . . .
C40 C 0.1552(3) 0.2838(2) 0.90882(13) 0.0181(5) Uani 1 1 d . . . . .
C41 C 0.2924(3) 0.3055(2) 0.90306(13) 0.0174(5) Uani 1 1 d . . . . .
H41 H 0.3341 0.2569 0.9108 0.021 Uiso 1 1 calc R U . . .
C42 C 0.3705(3) 0.3973(2) 0.88615(12) 0.0159(5) Uani 1 1 d . . . . .
C43 C 0.0669(3) 0.1802(2) 0.92422(15) 0.0232(6) Uani 1 1 d . . . . .
C44 C 0.0059(5) 0.2043(3) 0.98224(19) 0.0418(9) Uani 1 1 d . . . . .
H44A H -0.0505 0.1392 0.9909 0.063 Uiso 1 1 calc R U . . .
H44B H -0.0509 0.2452 0.9728 0.063 Uiso 1 1 calc R U . . .
H44C H 0.0810 0.2436 1.0194 0.063 Uiso 1 1 calc R U . . .
C45 C 0.1509(4) 0.1112(3) 0.9389(3) 0.0510(12) Uani 1 1 d . . . . .
H45A H 0.0916 0.0479 0.9483 0.077 Uiso 1 1 calc R U . . .
H45B H 0.2279 0.1492 0.9754 0.077 Uiso 1 1 calc R U . . .
H45C H 0.1862 0.0929 0.9021 0.077 Uiso 1 1 calc R U . . .
C46 C -0.0547(4) 0.1170(3) 0.86595(18) 0.0352(8) Uani 1 1 d . . . . .
H46A H -0.1101 0.0520 0.8751 0.053 Uiso 1 1 calc R U . . .
H46B H -0.0184 0.1016 0.8291 0.053 Uiso 1 1 calc R U . . .
H46C H -0.1121 0.1577 0.8571 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5264(3) 0.4207(2) 0.88669(13) 0.0162(5) Uani 1 1 d . . . . .
C48 C 0.5594(3) 0.4367(2) 0.82113(13) 0.0184(5) Uani 1 1 d . . . . .
H48A H 0.6415 0.4211 0.8171 0.028 Uiso 1 1 calc R U . . .
H48B H 0.5757 0.5087 0.8186 0.028 Uiso 1 1 calc R U . . .
H48C H 0.4814 0.3902 0.7869 0.028 Uiso 1 1 calc R U . . .
C49 C 0.6168(3) 0.5206(2) 0.93934(14) 0.0211(5) Uani 1 1 d . . . . .
H49A H 0.7130 0.5404 0.9366 0.032 Uiso 1 1 calc R U . . .
H49B H 0.6090 0.5064 0.9810 0.032 Uiso 1 1 calc R U . . .
H49C H 0.5849 0.5772 0.9333 0.032 Uiso 1 1 calc R U . . .
C50 C 0.5720(3) 0.3302(3) 0.90229(15) 0.0237(6) Uani 1 1 d . . . . .
H50A H 0.6697 0.3480 0.9028 0.036 Uiso 1 1 calc R U . . .
H50B H 0.5179 0.2666 0.8700 0.036 Uiso 1 1 calc R U . . .
H50C H 0.5570 0.3195 0.9438 0.036 Uiso 1 1 calc R U . . .
C51 C 0.1045(3) 0.5383(2) 0.87937(13) 0.0181(5) Uani 1 1 d . . . . .
C52 C 0.0789(3) 0.5598(3) 0.81154(14) 0.0228(6) Uani 1 1 d . . . . .
H52A H 0.0308 0.6086 0.8109 0.034 Uiso 1 1 calc R U . . .
H52B H 0.0228 0.4947 0.7809 0.034 Uiso 1 1 calc R U . . .
H52C H 0.1672 0.5897 0.8004 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2009(3) 0.6401(2) 0.92880(15) 0.0228(6) Uani 1 1 d . . . . .
H53A H 0.1624 0.6943 0.9262 0.034 Uiso 1 1 calc R U . . .
H53B H 0.2922 0.6629 0.9197 0.034 Uiso 1 1 calc R U . . .
H53C H 0.2084 0.6269 0.9714 0.034 Uiso 1 1 calc R U . . .
C54 C -0.0382(3) 0.5067(3) 0.89712(16) 0.0248(6) Uani 1 1 d . . . . .
H54A H -0.0735 0.5628 0.8957 0.037 Uiso 1 1 calc R U . . .
H54B H -0.0277 0.4940 0.9398 0.037 Uiso 1 1 calc R U . . .
H54C H -0.1028 0.4436 0.8669 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7817(3) 0.7067(3) 0.83017(17) 0.0286(7) Uani 1 1 d . . . . .
H55A H 0.8019 0.6437 0.8167 0.034 Uiso 1 1 calc R U . . .
H55B H 0.7633 0.7087 0.8729 0.034 Uiso 1 1 calc R U . . .
C56 C 0.9034(3) 0.8051(3) 0.8302(2) 0.0367(8) Uani 1 1 d . . . . .
H56A H 0.9913 0.7935 0.8374 0.044 Uiso 1 1 calc R U . . .
H56B H 0.9105 0.8648 0.8630 0.044 Uiso 1 1 calc R U . . .
C57 C 0.8650(3) 0.8229(3) 0.76260(18) 0.0325(7) Uani 1 1 d . . . . .
H57A H 0.9131 0.8957 0.7609 0.039 Uiso 1 1 calc R U . . .
H57B H 0.8868 0.7764 0.7309 0.039 Uiso 1 1 calc R U . . .
C58 C 0.7091(3) 0.7962(2) 0.75248(15) 0.0234(6) Uani 1 1 d . . . . .
H58A H 0.6888 0.8561 0.7721 0.028 Uiso 1 1 calc R U . . .
H58B H 0.6640 0.7751 0.7069 0.028 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
Er01 O2 2.0646(19) . ?
Er01 O1 2.0863(19) . ?
Er01 O3 2.0869(18) . ?
Er01 O4 2.319(2) . ?
C1 O1 1.352(3) . ?
C1 C2 1.422(4) . ?
C1 C6 1.422(4) . ?
O2 C19 1.358(3) . ?
C2 C3 1.400(4) . ?
C2 C11 1.546(4) . ?
O3 C37 1.352(3) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
O4 C55 1.463(4) . ?
O4 C58 1.474(4) . ?
C4 C5 1.393(4) . ?
C4 C7 1.536(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C9 C7 1.531(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C7 1.524(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C10 1.537(4) . ?
C6 C15 1.541(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.531(4) . ?
C11 C14 1.536(4) . ?
C11 C13 1.541(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.531(4) . ?
C15 C18 1.537(4) . ?
C15 C17 1.539(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C24 1.421(4) . ?
C19 C20 1.422(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.391(4) . ?
C20 C33 1.536(4) . ?
C21 C22 1.394(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 C25 1.533(4) . ?
C23 C24 1.398(4) . ?
C23 H23 0.9300 . ?
C24 C29 1.545(4) . ?
C25 C27 1.528(4) . ?
C25 C28 1.533(4) . ?
C25 C26 1.537(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.528(4) . ?
C29 C32 1.532(4) . ?
C29 C30 1.542(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.531(4) . ?
C33 C36 1.535(4) . ?
C33 C35 1.539(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.412(4) . ?
C37 C38 1.421(4) . ?
C38 C39 1.396(4) . ?
C38 C51 1.531(4) . ?
C39 C40 1.390(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(4) . ?
C40 C43 1.539(4) . ?
C41 C42 1.396(4) . ?
C41 H41 0.9300 . ?
C42 C47 1.542(4) . ?
C43 C45 1.520(5) . ?
C43 C46 1.529(5) . ?
C43 C44 1.534(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C50 1.534(4) . ?
C47 C49 1.538(4) . ?
C47 C48 1.541(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C54 1.533(4) . ?
C51 C53 1.534(4) . ?
C51 C52 1.536(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.516(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.526(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.507(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

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 Er01 O1 118.78(8) . . ?
O2 Er01 O3 117.93(7) . . ?
O1 Er01 O3 109.29(7) . . ?
O2 Er01 O4 102.69(7) . . ?
O1 Er01 O4 91.33(8) . . ?
O3 Er01 O4 113.39(7) . . ?
O1 C1 C2 120.4(2) . . ?
O1 C1 C6 120.8(2) . . ?
C2 C1 C6 118.8(2) . . ?
C1 O1 Er01 148.90(17) . . ?
C19 O2 Er01 172.53(17) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C11 119.2(2) . . ?
C1 C2 C11 122.1(2) . . ?
C37 O3 Er01 147.42(16) . . ?
C4 C3 C2 123.1(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C55 O4 C58 109.2(2) . . ?
C55 O4 Er01 128.86(18) . . ?
C58 O4 Er01 121.73(17) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C7 121.2(2) . . ?
C3 C4 C7 121.8(2) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C7 C9 109.3(2) . . ?
C8 C7 C4 111.8(2) . . ?
C9 C7 C4 107.8(2) . . ?
C8 C7 C10 107.6(2) . . ?
C9 C7 C10 109.3(2) . . ?
C4 C7 C10 111.0(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C15 120.2(2) . . ?
C1 C6 C15 121.5(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 106.2(3) . . ?
C12 C11 C13 109.5(3) . . ?
C14 C11 C13 107.2(2) . . ?
C12 C11 C2 114.5(2) . . ?
C14 C11 C2 112.0(2) . . ?
C13 C11 C2 107.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 106.2(2) . . ?
C16 C15 C17 111.1(2) . . ?
C18 C15 C17 106.5(2) . . ?
C16 C15 C6 112.1(2) . . ?
C18 C15 C6 111.8(2) . . ?
C17 C15 C6 109.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C19 C24 120.6(2) . . ?
O2 C19 C20 119.8(2) . . ?
C24 C19 C20 119.6(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C19 118.2(2) . . ?
C21 C20 C33 119.0(2) . . ?
C19 C20 C33 122.8(2) . . ?
C20 C21 C22 123.7(2) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 C25 123.4(2) . . ?
C21 C22 C25 120.0(2) . . ?
C22 C23 C24 123.6(2) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C19 118.3(2) . . ?
C23 C24 C29 119.1(2) . . ?
C19 C24 C29 122.5(2) . . ?
C27 C25 C22 112.3(2) . . ?
C27 C25 C28 108.2(2) . . ?
C22 C25 C28 110.2(2) . . ?
C27 C25 C26 108.1(2) . . ?
C22 C25 C26 109.2(2) . . ?
C28 C25 C26 108.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 110.8(2) . . ?
C31 C29 C30 106.6(2) . . ?
C32 C29 C30 105.9(2) . . ?
C31 C29 C24 110.9(2) . . ?
C32 C29 C24 109.9(2) . . ?
C30 C29 C24 112.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 105.6(2) . . ?
C34 C33 C20 110.2(2) . . ?
C36 C33 C20 112.8(2) . . ?
C34 C33 C35 111.5(2) . . ?
C36 C33 C35 105.9(2) . . ?
C20 C33 C35 110.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C42 120.4(2) . . ?
O3 C37 C38 119.9(2) . . ?
C42 C37 C38 119.7(2) . . ?
C39 C38 C37 117.9(2) . . ?
C39 C38 C51 120.0(2) . . ?
C37 C38 C51 122.0(2) . . ?
C40 C39 C38 123.3(2) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C41 C40 C39 117.1(3) . . ?
C41 C40 C43 122.7(3) . . ?
C39 C40 C43 120.2(2) . . ?
C40 C41 C42 122.8(3) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C37 118.7(2) . . ?
C41 C42 C47 119.8(2) . . ?
C37 C42 C47 121.5(2) . . ?
C45 C43 C46 107.9(3) . . ?
C45 C43 C44 108.7(3) . . ?
C46 C43 C44 108.4(3) . . ?
C45 C43 C40 112.6(3) . . ?
C46 C43 C40 109.0(3) . . ?
C44 C43 C40 110.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 107.4(2) . . ?
C50 C47 C48 106.6(2) . . ?
C49 C47 C48 109.4(2) . . ?
C50 C47 C42 111.8(2) . . ?
C49 C47 C42 109.1(2) . . ?
C48 C47 C42 112.4(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C51 C54 112.4(2) . . ?
C38 C51 C53 108.8(2) . . ?
C54 C51 C53 106.5(2) . . ?
C38 C51 C52 112.4(2) . . ?
C54 C51 C52 106.0(2) . . ?
C53 C51 C52 110.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 C56 105.4(3) . . ?
O4 C55 H55A 110.7 . . ?
C56 C55 H55A 110.7 . . ?
O4 C55 H55B 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C55 C56 C57 102.9(3) . . ?
C55 C56 H56A 111.2 . . ?
C57 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
C57 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C58 C57 C56 101.9(3) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.3 . . ?
O4 C58 C57 104.3(3) . . ?
O4 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O4 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?

_refine_diff_density_max         4.648
_refine_diff_density_min         -2.521
_refine_diff_density_rms         0.143


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DP_MB005_ErBHTC5
_database_code_depnum_ccdc_archive 'CCDC 2025203'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_DP_MB005_ErBHTC5    
;
PROBLEM: Atom C2A             has ADP max/min Ratio .....        4.5 oblate
RESPONSE: This is probably associated with the air sensitivity of the crystals and a fast decomposition at room temperature
;
_vrf_PLAT213_DP_MB005_ErBHTC5_2  
;
PROBLEM: Atom C9B             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This is probably associated with the air sensitivity of the crystals and a fast decomposition at room temperature
;
_vrf_PLAT213_DP_MB005_ErBHTC5_3  
;
PROBLEM: Atom C10B            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This is probably associated with the air sensitivity of the crystals and a fast decomposition at room temperature
;
_vrf_PLAT220_DP_MB005_ErBHTC5    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio
RESPONSE: This is probably associated with the air sensitivity of the crystals and a fast decomposition at room temperature
;
_vrf_PLAT910_DP_MB005_ErBHTC5    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: These reflections were most probably obstructed by the beamstop
;
# Added during the CSD deposition process: Tuesday 25 August 2020 09:16 AM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H154 Er2 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1794.72

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   14.483(4)
_cell_length_b                   18.193(10)
_cell_length_c                   19.256(7)
_cell_angle_alpha                71.753(13)
_cell_angle_beta                 86.585(10)
_cell_angle_gamma                81.656(17)
_cell_volume                     4767.(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9586
_cell_measurement_theta_min      2.3917
_cell_measurement_theta_max      25.7519
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pink'
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884

_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.57

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8QuestEco Photon50 CMOS'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            41119
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_full        25.75
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             17791
_reflns_number_gt                12459
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0960
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_number_reflns         17791
_refine_ls_number_parameters     1015
_refine_ls_number_restraints     48
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+3.1442P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er1A 0.02247(2) 0.80999(2) 0.23954(2) 0.00965(7) Uani d . . . 1 . .
C C1A -0.1010(4) 0.8054(3) 0.0962(3) 0.0099(10) Uani d U . . 1 . .
O O1A -0.0499(3) 0.7960(2) 0.15556(19) 0.0114(8) Uani d . . . 1 . .
Er Er1B 0.51620(2) 0.32618(2) 0.24990(2) 0.01032(7) Uani d . . . 1 . .
C C1B 0.4004(4) 0.3063(3) 0.1091(3) 0.0104(12) Uani d . . . 1 . .
O O1B 0.4452(3) 0.2987(2) 0.1714(2) 0.0124(9) Uani d . . . 1 . .
O O2A 0.1646(2) 0.7706(2) 0.24030(19) 0.0109(8) Uani d . . . 1 . .
C C2A -0.1895(4) 0.8545(3) 0.0827(3) 0.0101(9) Uani d U . . 1 . .
O O2B 0.6600(2) 0.2979(2) 0.2489(2) 0.0155(9) Uani d . . . 1 . .
C C2B 0.3133(4) 0.3530(3) 0.0920(3) 0.0122(12) Uani d . . . 1 . .
O O3A -0.0397(2) 0.7849(2) 0.34311(19) 0.0123(8) Uani d . . . 1 . .
C C3A -0.2328(4) 0.8682(3) 0.0159(3) 0.0120(10) Uani d U . . 1 . .
H H3A -0.2903 0.9019 0.0066 0.014 Uiso calc U . R 1 . .
O O4A 0.0122(3) 0.9446(2) 0.1810(2) 0.0156(9) Uani d . . . 1 . .
O O3B 0.4544(3) 0.3069(2) 0.3532(2) 0.0144(9) Uani d . . . 1 . .
C C3B 0.2761(4) 0.3630(3) 0.0231(3) 0.0123(12) Uani d . . . 1 . .
H H3B 0.2183 0.3956 0.0104 0.015 Uiso calc U . R 1 . .
C C5A -0.1140(4) 0.7827(3) -0.0210(3) 0.0122(13) Uani d . . . 1 . .
H H5A -0.0895 0.7574 -0.0557 0.015 Uiso calc U . R 1 . .
O O4B 0.5073(3) 0.4580(2) 0.1789(2) 0.0156(9) Uani d . . . 1 . .
C C4B 0.3188(4) 0.3281(3) -0.0276(3) 0.0134(13) Uani d . . . 1 . .
C C6A -0.0662(4) 0.7659(3) 0.0436(3) 0.0126(13) Uani d . . . 1 . .
C C5B 0.4019(4) 0.2778(3) -0.0062(3) 0.0137(13) Uani d . . . 1 . .
H H5B 0.431 0.2512 -0.0387 0.016 Uiso calc U . R 1 . .
C C7A -0.2457(4) 0.8498(3) -0.1087(3) 0.0182(14) Uani d . . . 1 . .
H H7AA -0.2014 0.8636 -0.1497 0.027 Uiso calc U . R 1 . .
H H7AB -0.2968 0.8928 -0.1141 0.027 Uiso calc U . R 1 . .
H H7AC -0.271 0.8025 -0.1083 0.027 Uiso calc U . R 1 . .
C C6B 0.4437(4) 0.2650(3) 0.0605(3) 0.0114(12) Uani d . . . 1 . .
C C8A -0.2481(4) 0.8892(3) 0.1388(3) 0.0148(13) Uani d . . . 1 . .
C C7B 0.2758(4) 0.3392(3) -0.0999(3) 0.0171(13) Uani d . . . 1 . .
H H7BA 0.3242 0.3471 -0.1383 0.026 Uiso calc U . R 1 . .
H H7BB 0.2278 0.385 -0.1109 0.026 Uiso calc U . R 1 . .
H H7BC 0.2474 0.2928 -0.0976 0.026 Uiso calc U . R 1 . .
C C9A -0.3328(4) 0.8442(4) 0.1621(4) 0.0299(17) Uani d . . . 1 . .
H H9AA -0.3726 0.8657 0.196 0.045 Uiso calc U . R 1 . .
H H9AB -0.3112 0.7889 0.1863 0.045 Uiso calc U . R 1 . .
H H9AC -0.3686 0.8494 0.1188 0.045 Uiso calc U . R 1 . .
C C8B 0.2480(4) 0.3885(3) 0.1436(3) 0.0157(13) Uani d . . . 1 . .
C C10A -0.2841(5) 0.9769(3) 0.1024(3) 0.0295(17) Uani d . . . 1 . .
H H10A -0.3216 0.9975 0.138 0.044 Uiso calc U . R 1 . .
H H10B -0.3226 0.9827 0.0604 0.044 Uiso calc U . R 1 . .
H H10C -0.2308 1.0061 0.0859 0.044 Uiso calc U . R 1 . .
C C9B 0.1740(5) 0.3328(5) 0.1746(4) 0.050(2) Uani d . . . 1 . .
H H9BA 0.13 0.3541 0.2063 0.074 Uiso calc U . R 1 . .
H H9BB 0.205 0.2814 0.203 0.074 Uiso calc U . R 1 . .
H H9BC 0.1402 0.3275 0.1342 0.074 Uiso calc U . R 1 . .
C C11A -0.1996(4) 0.8833(3) 0.2097(3) 0.0206(15) Uani d . . . 1 . .
H H11A -0.2443 0.9036 0.2417 0.031 Uiso calc U . R 1 . .
H H11B -0.1472 0.914 0.1979 0.031 Uiso calc U . R 1 . .
H H11C -0.1763 0.8285 0.2349 0.031 Uiso calc U . R 1 . .
C C10B 0.1973(6) 0.4691(4) 0.1027(4) 0.062(3) Uani d . . . 1 . .
H H10D 0.162 0.4918 0.1378 0.093 Uiso calc U . R 1 . .
H H10E 0.1544 0.4639 0.0676 0.093 Uiso calc U . R 1 . .
H H10F 0.2431 0.5031 0.0766 0.093 Uiso calc U . R 1 . .
C C12A 0.0180(4) 0.7003(3) 0.0605(3) 0.0133(13) Uani d . . . 1 . .
C C11B 0.2939(4) 0.3996(3) 0.2092(3) 0.0187(14) Uani d . . . 1 . .
H H11D 0.2478 0.428 0.2342 0.028 Uiso calc U . R 1 . .
H H11E 0.3463 0.4295 0.1917 0.028 Uiso calc U . R 1 . .
H H11F 0.3166 0.3485 0.2433 0.028 Uiso calc U . R 1 . .
C C13A 0.0374(4) 0.6607(3) -0.0004(3) 0.0249(15) Uani d . . . 1 . .
H H13A 0.0864 0.616 0.0153 0.037 Uiso calc U . R 1 . .
H H13B 0.0578 0.6984 -0.0453 0.037 Uiso calc U . R 1 . .
H H13C -0.0198 0.6427 -0.0099 0.037 Uiso calc U . R 1 . .
C C12B 0.5311(4) 0.2031(3) 0.0824(3) 0.0161(13) Uani d . . . 1 . .
C C14A -0.0036(4) 0.6352(3) 0.1316(3) 0.0150(13) Uani d . . . 1 . .
H H14A 0.0516 0.596 0.1453 0.022 Uiso calc U . R 1 . .
H H14B -0.0558 0.6104 0.1232 0.022 Uiso calc U . R 1 . .
H H14C -0.0204 0.6583 0.1711 0.022 Uiso calc U . R 1 . .
C C13B 0.5612(5) 0.1636(4) 0.0226(3) 0.0291(17) Uani d . . . 1 . .
H H13D 0.6163 0.1249 0.0388 0.044 Uiso calc U . R 1 . .
H H13E 0.5762 0.2033 -0.0228 0.044 Uiso calc U . R 1 . .
H H13F 0.5101 0.1378 0.014 0.044 Uiso calc U . R 1 . .
C C15A 0.1089(4) 0.7316(3) 0.0680(3) 0.0184(14) Uani d . . . 1 . .
H H15A 0.1604 0.6885 0.0791 0.028 Uiso calc U . R 1 . .
H H15B 0.1017 0.7551 0.1077 0.028 Uiso calc U . R 1 . .
H H15C 0.1226 0.7711 0.0221 0.028 Uiso calc U . R 1 . .
C C14B 0.5083(4) 0.1369(3) 0.1516(3) 0.0215(14) Uani d . . . 1 . .
H H14D 0.5649 0.1 0.168 0.032 Uiso calc U . R 1 . .
H H14E 0.4606 0.1095 0.1402 0.032 Uiso calc U . R 1 . .
H H14F 0.4849 0.1592 0.1905 0.032 Uiso calc U . R 1 . .
C C16A 0.2580(4) 0.7441(3) 0.2496(3) 0.0122(13) Uani d . . . 1 . .
C C15B 0.6176(4) 0.2396(4) 0.0941(3) 0.0225(15) Uani d . . . 1 . .
H H15D 0.6719 0.1991 0.1058 0.034 Uiso calc U . R 1 . .
H H15E 0.6047 0.2618 0.1345 0.034 Uiso calc U . R 1 . .
H H15F 0.6307 0.2809 0.0493 0.034 Uiso calc U . R 1 . .
C C17A 0.3261(4) 0.7943(3) 0.2175(3) 0.0110(12) Uani d . . . 1 . .
C C16B 0.7499(4) 0.2622(3) 0.2586(3) 0.0116(13) Uani d . . . 1 . .
C C18A 0.4198(4) 0.7668(3) 0.2332(3) 0.0153(13) Uani d . . . 1 . .
H H18A 0.4648 0.8008 0.2117 0.018 Uiso calc U . R 1 . .
C C17B 0.8242(4) 0.3085(3) 0.2280(3) 0.0118(12) Uani d . . . 1 . .
C C19A 0.4514(4) 0.6917(3) 0.2789(3) 0.0137(13) Uani d . . . 1 . .
C C18B 0.9163(4) 0.2717(3) 0.2414(3) 0.0154(13) Uani d . . . 1 . .
H H18B 0.9659 0.3012 0.221 0.018 Uiso calc U . R 1 . .
C C20A 0.3836(4) 0.6418(3) 0.3058(3) 0.0117(12) Uani d . . . 1 . .
H H20A 0.4033 0.5895 0.3345 0.014 Uiso calc U . R 1 . .
C C19B 0.9384(4) 0.1937(3) 0.2834(3) 0.0132(13) Uani d . . . 1 . .
C C21A 0.2886(4) 0.6648(3) 0.2926(3) 0.0110(12) Uani d . . . 1 . .
C C20B 0.8655(4) 0.1509(3) 0.3108(3) 0.0127(13) Uani d . . . 1 . .
H H20B 0.8801 0.0976 0.3389 0.015 Uiso calc U . R 1 . .
C C22A 0.5528(4) 0.6658(3) 0.2982(3) 0.0214(14) Uani d . . . 1 . .
H H22A 0.5659 0.6088 0.3106 0.032 Uiso calc U . R 1 . .
H H22B 0.5665 0.6818 0.3401 0.032 Uiso calc U . R 1 . .
H H22C 0.5919 0.6899 0.2562 0.032 Uiso calc U . R 1 . .
C C21B 0.7713(4) 0.1819(3) 0.2993(3) 0.0122(12) Uani d . . . 1 . .
C C23A 0.2988(4) 0.8800(3) 0.1685(3) 0.0145(13) Uani d . . . 1 . .
C C22B 1.0410(4) 0.1595(4) 0.2982(3) 0.0236(15) Uani d . . . 1 . .
H H22D 1.045 0.104 0.3265 0.035 Uiso calc U . R 1 . .
H H22E 1.0686 0.1874 0.3261 0.035 Uiso calc U . R 1 . .
H H22F 1.0749 0.1651 0.2517 0.035 Uiso calc U . R 1 . .
C C24A 0.2405(4) 0.8820(3) 0.1036(3) 0.0202(14) Uani d . . . 1 . .
H H24A 0.2244 0.9363 0.073 0.03 Uiso calc U . R 1 . .
H H24B 0.1832 0.8592 0.1219 0.03 Uiso calc U . R 1 . .
H H24C 0.2767 0.852 0.0746 0.03 Uiso calc U . R 1 . .
C C23B 0.8052(4) 0.3957(3) 0.1825(3) 0.0163(13) Uani d . . . 1 . .
C C25A 0.2452(4) 0.9292(3) 0.2148(3) 0.0246(15) Uani d . . . 1 . .
H H25A 0.2246 0.9821 0.1829 0.037 Uiso calc U . R 1 . .
H H25B 0.2865 0.9318 0.2522 0.037 Uiso calc U . R 1 . .
H H25C 0.1907 0.9048 0.2384 0.037 Uiso calc U . R 1 . .
C C24B 0.7463(4) 0.4045(3) 0.1150(3) 0.0249(15) Uani d . . . 1 . .
H H24D 0.7342 0.4598 0.0862 0.037 Uiso calc U . R 1 . .
H H24E 0.6869 0.3844 0.1313 0.037 Uiso calc U . R 1 . .
H H24F 0.7806 0.3749 0.0847 0.037 Uiso calc U . R 1 . .
C C26A 0.3850(4) 0.9213(3) 0.1356(3) 0.0193(14) Uani d . . . 1 . .
H H26A 0.3642 0.9744 0.1044 0.029 Uiso calc U . R 1 . .
H H26B 0.4223 0.892 0.1063 0.029 Uiso calc U . R 1 . .
H H26C 0.423 0.9234 0.1752 0.029 Uiso calc U . R 1 . .
C C25B 0.7540(4) 0.4435(3) 0.2309(3) 0.0254(16) Uani d . . . 1 . .
H H25D 0.7434 0.4989 0.2022 0.038 Uiso calc U . R 1 . .
H H25E 0.7924 0.4369 0.2732 0.038 Uiso calc U . R 1 . .
H H25F 0.694 0.4249 0.2478 0.038 Uiso calc U . R 1 . .
C C27A 0.2200(4) 0.6041(3) 0.3254(3) 0.0122(13) Uani d . . . 1 . .
C C26B 0.8949(4) 0.4318(3) 0.1530(3) 0.0214(15) Uani d . . . 1 . .
H H26D 0.8785 0.4857 0.1217 0.032 Uiso calc U . R 1 . .
H H26E 0.9313 0.4012 0.1245 0.032 Uiso calc U . R 1 . .
H H26F 0.932 0.4315 0.1941 0.032 Uiso calc U . R 1 . .
C C28A 0.2710(4) 0.5203(3) 0.3617(3) 0.0179(13) Uani d . . . 1 . .
H H28A 0.2251 0.4834 0.3764 0.027 Uiso calc U . R 1 . .
H H28B 0.3041 0.5195 0.4049 0.027 Uiso calc U . R 1 . .
H H28C 0.3158 0.5054 0.3267 0.027 Uiso calc U . R 1 . .
C C27B 0.7008(4) 0.1228(3) 0.3331(3) 0.0136(13) Uani d . . . 1 . .
C C29A 0.1609(4) 0.5977(3) 0.2639(3) 0.0175(13) Uani d . . . 1 . .
H H29A 0.1204 0.5572 0.2843 0.026 Uiso calc U . R 1 . .
H H29B 0.2023 0.584 0.2264 0.026 Uiso calc U . R 1 . .
H H29C 0.1225 0.6479 0.2419 0.026 Uiso calc U . R 1 . .
C C28B 0.7215(4) 0.0547(3) 0.2991(3) 0.0229(14) Uani d . . . 1 . .
H H28D 0.6751 0.0186 0.3172 0.034 Uiso calc U . R 1 . .
H H28E 0.784 0.0268 0.3131 0.034 Uiso calc U . R 1 . .
H H28F 0.7183 0.0759 0.2457 0.034 Uiso calc U . R 1 . .
C C30A 0.1580(4) 0.6278(3) 0.3852(3) 0.0188(14) Uani d . . . 1 . .
H H30A 0.112 0.5914 0.4034 0.028 Uiso calc U . R 1 . .
H H30B 0.1256 0.6808 0.3644 0.028 Uiso calc U . R 1 . .
H H30C 0.1971 0.6262 0.4255 0.028 Uiso calc U . R 1 . .
C C29B 0.5970(4) 0.1547(3) 0.3211(3) 0.0176(13) Uani d . . . 1 . .
H H29D 0.5594 0.1119 0.3412 0.026 Uiso calc U . R 1 . .
H H29E 0.5855 0.1781 0.2686 0.026 Uiso calc U . R 1 . .
H H29F 0.5797 0.1944 0.3458 0.026 Uiso calc U . R 1 . .
C C31A -0.0384(4) 0.7435(3) 0.4161(3) 0.0111(12) Uani d . . . 1 . .
C C30B 0.7124(4) 0.0895(3) 0.4167(3) 0.0236(15) Uani d . . . 1 . .
H H30D 0.6667 0.0533 0.4373 0.035 Uiso calc U . R 1 . .
H H30E 0.7022 0.1324 0.4381 0.035 Uiso calc U . R 1 . .
H H30F 0.7756 0.0618 0.4277 0.035 Uiso calc U . R 1 . .
C C32A -0.0781(4) 0.6724(3) 0.4421(3) 0.0123(13) Uani d . . . 1 . .
C C31B 0.4605(4) 0.2675(3) 0.4266(3) 0.0160(13) Uani d . . . 1 . .
C C33A -0.0622(4) 0.6266(3) 0.5141(3) 0.0170(13) Uani d . . . 1 . .
H H33A -0.0855 0.5778 0.531 0.02 Uiso calc U . R 1 . .
C C32B 0.3995(4) 0.2088(3) 0.4576(3) 0.0206(14) Uani d . . . 1 . .
C C34A -0.0134(4) 0.6494(3) 0.5626(3) 0.0147(13) Uani d . . . 1 . .
C C33B 0.4171(5) 0.1616(4) 0.5291(3) 0.0291(16) Uani d . . . 1 . .
H H33B 0.3784 0.1221 0.5502 0.035 Uiso calc U . R 1 . .
C C35A 0.0183(4) 0.7219(3) 0.5379(3) 0.0153(13) Uani d . . . 1 . .
H H35A 0.0497 0.7388 0.571 0.018 Uiso calc U . R 1 . .
C C34B 0.4869(5) 0.1683(4) 0.5713(4) 0.0333(18) Uani d . . . 1 . .
C C36A 0.0052(4) 0.7712(3) 0.4653(3) 0.0130(12) Uani d . . . 1 . .
C C35B 0.5387(5) 0.2293(4) 0.5415(3) 0.0268(16) Uani d . . . 1 . .
H H35B 0.5851 0.2365 0.5707 0.032 Uiso calc U . R 1 . .
C C37A 0.0024(5) 0.5974(3) 0.6414(3) 0.0258(16) Uani d . . . 1 . .
H H37A 0.0314 0.6253 0.6685 0.039 Uiso calc U . R 1 . .
H H37B 0.0434 0.5495 0.6418 0.039 Uiso calc U . R 1 . .
H H37C -0.0577 0.5841 0.6645 0.039 Uiso calc U . R 1 . .
C C36B 0.5261(4) 0.2812(3) 0.4702(3) 0.0186(14) Uani d . . . 1 . .
C C38A 0.0380(4) 0.8531(3) 0.4424(3) 0.0136(12) Uani d . . . 1 . .
C C37B 0.5047(6) 0.1121(4) 0.6481(4) 0.053(2) Uani d . . . 1 . .
H H37D 0.5512 0.13 0.6718 0.079 Uiso calc U . R 1 . .
H H37E 0.528 0.0598 0.6453 0.079 Uiso calc U . R 1 . .
H H37F 0.4464 0.1104 0.6768 0.079 Uiso calc U . R 1 . .
C C39A 0.0729(5) 0.8727(4) 0.5077(3) 0.0277(16) Uani d . . . 1 . .
H H39A 0.0882 0.9263 0.4913 0.041 Uiso calc U . R 1 . .
H H39B 0.1288 0.8364 0.5275 0.041 Uiso calc U . R 1 . .
H H39C 0.024 0.8679 0.5456 0.041 Uiso calc U . R 1 . .
C C38B 0.5851(4) 0.3498(3) 0.4472(3) 0.0200(14) Uani d . . . 1 . .
C C40A -0.0446(4) 0.9167(3) 0.4101(3) 0.0196(14) Uani d . . . 1 . .
H H40A -0.0223 0.9677 0.3915 0.029 Uiso calc U . R 1 . .
H H40B -0.0922 0.9177 0.4483 0.029 Uiso calc U . R 1 . .
H H40C -0.0718 0.9048 0.37 0.029 Uiso calc U . R 1 . .
C C39B 0.5799(7) 0.3891(5) 0.5072(4) 0.065(3) Uani d . . . 1 . .
H H39D 0.6124 0.4353 0.4905 0.097 Uiso calc U . R 1 . .
H H39E 0.6095 0.3523 0.5514 0.097 Uiso calc U . R 1 . .
H H39F 0.5144 0.4047 0.5181 0.097 Uiso calc U . R 1 . .
C C41A 0.1205(4) 0.8574(4) 0.3870(3) 0.0236(15) Uani d . . . 1 . .
H H41A 0.1456 0.9068 0.3783 0.035 Uiso calc U . R 1 . .
H H41B 0.0987 0.8545 0.3409 0.035 Uiso calc U . R 1 . .
H H41C 0.1695 0.8137 0.4069 0.035 Uiso calc U . R 1 . .
C C40B 0.5562(5) 0.4164(4) 0.3774(4) 0.0374(18) Uani d . . . 1 . .
H H40D 0.5848 0.4625 0.3762 0.056 Uiso calc U . R 1 . .
H H40E 0.4881 0.4294 0.3769 0.056 Uiso calc U . R 1 . .
H H40F 0.5772 0.4001 0.3346 0.056 Uiso calc U . R 1 . .
C C42A -0.1444(4) 0.6493(4) 0.3943(3) 0.0187(14) Uani d . . . 1 . .
C C41B 0.6885(4) 0.3181(4) 0.4364(4) 0.045(2) Uani d . . . 1 . .
H H41D 0.7259 0.3614 0.4224 0.067 Uiso calc U . R 1 . .
H H41E 0.693 0.2932 0.3978 0.067 Uiso calc U . R 1 . .
H H41F 0.7119 0.2798 0.4822 0.067 Uiso calc U . R 1 . .
C C43A -0.0979(4) 0.6404(4) 0.3225(3) 0.0255(15) Uani d . . . 1 . .
H H43A -0.136 0.6127 0.3013 0.038 Uiso calc U . R 1 . .
H H43B -0.0355 0.6107 0.3328 0.038 Uiso calc U . R 1 . .
H H43C -0.0928 0.6923 0.2878 0.038 Uiso calc U . R 1 . .
C C42B 0.3150(4) 0.2019(4) 0.4160(3) 0.0237(15) Uani d . . . 1 . .
C C44A -0.1796(5) 0.5704(4) 0.4343(3) 0.0344(18) Uani d . . . 1 . .
H H44A -0.2259 0.5607 0.4042 0.052 Uiso calc U . R 1 . .
H H44B -0.2083 0.572 0.4813 0.052 Uiso calc U . R 1 . .
H H44C -0.1269 0.5284 0.4428 0.052 Uiso calc U . R 1 . .
C C43B 0.3449(4) 0.1731(3) 0.3497(3) 0.0239(15) Uani d . . . 1 . .
H H43D 0.2894 0.1656 0.3272 0.036 Uiso calc U . R 1 . .
H H43E 0.3862 0.1234 0.3659 0.036 Uiso calc U . R 1 . .
H H43F 0.378 0.2119 0.3138 0.036 Uiso calc U . R 1 . .
C C45A -0.2302(4) 0.7136(4) 0.3779(3) 0.0295(16) Uani d . . . 1 . .
H H45A -0.2714 0.7037 0.3442 0.044 Uiso calc U . R 1 . .
H H45B -0.2092 0.7647 0.3556 0.044 Uiso calc U . R 1 . .
H H45C -0.2643 0.7129 0.4236 0.044 Uiso calc U . R 1 . .
C C44B 0.2524(5) 0.1435(4) 0.4652(4) 0.0418(19) Uani d . . . 1 . .
H H44D 0.1981 0.1426 0.4376 0.063 Uiso calc U . R 1 . .
H H44E 0.2314 0.1597 0.5082 0.063 Uiso calc U . R 1 . .
H H44F 0.2881 0.0912 0.4811 0.063 Uiso calc U . R 1 . .
C C46A -0.0024(5) 1.0105(3) 0.2122(4) 0.0257(15) Uani d U . . 1 . .
H H46A -0.052 1.0029 0.2504 0.031 Uiso calc U . R 1 . .
H H46B 0.0559 1.0152 0.234 0.031 Uiso calc U . R 1 . .
C C45B 0.2524(4) 0.2815(4) 0.3937(3) 0.0299(17) Uani d . . . 1 . .
H H45D 0.2048 0.2809 0.3599 0.045 Uiso calc U . R 1 . .
H H45E 0.2907 0.3229 0.3696 0.045 Uiso calc U . R 1 . .
H H45F 0.2221 0.2914 0.4373 0.045 Uiso calc U . R 1 . .
C C47A -0.0300(7) 1.0805(4) 0.1501(4) 0.072(3) Uani d U . . 1 . .
H H47A -0.0939 1.1041 0.1589 0.087 Uiso calc U . R 1 . .
H H47B 0.0129 1.1195 0.1457 0.087 Uiso calc U . R 1 . .
C C46B 0.4951(5) 0.5300(3) 0.1991(4) 0.0333(17) Uani d U . . 1 . .
H H46C 0.5566 0.5453 0.2042 0.04 Uiso calc U . R 1 . .
H H46D 0.4606 0.5224 0.2462 0.04 Uiso calc U . R 1 . .
C C48A -0.0277(7) 1.0615(4) 0.0847(4) 0.059(3) Uani d U . . 1 . .
H H48A 0.0188 1.0891 0.0504 0.071 Uiso calc U . R 1 . .
H H48B -0.0896 1.078 0.0615 0.071 Uiso calc U . R 1 . .
C C47B 0.4415(5) 0.5913(4) 0.1398(4) 0.0395(19) Uani d U . . 1 . .
H H47C 0.3746 0.5976 0.1536 0.047 Uiso calc U . R 1 . .
H H47D 0.4653 0.6419 0.1302 0.047 Uiso calc U . R 1 . .
C C49A -0.0021(4) 0.9751(4) 0.1011(3) 0.0243(15) Uani d U . . 1 . .
H H49A -0.0528 0.9518 0.087 0.029 Uiso calc U . R 1 . .
H H49B 0.0558 0.9631 0.0744 0.029 Uiso calc U . R 1 . .
C C49B 0.4972(5) 0.4808(4) 0.0993(3) 0.0314(18) Uani d U . . 1 . .
H H49C 0.4566 0.4479 0.0864 0.038 Uiso calc U . R 1 . .
H H49D 0.559 0.4745 0.0753 0.038 Uiso calc U . R 1 . .
C C48B 0.4546(6) 0.5647(4) 0.0748(4) 0.045(2) Uani d U . . 1 . .
H H48C 0.4961 0.5966 0.0387 0.055 Uiso calc U . R 1 . .
H H48D 0.3938 0.57 0.0515 0.055 Uiso calc U . R 1 . .
C C4A -0.1962(4) 0.8351(3) -0.0378(3) 0.0111(12) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1A O1A . 2.078(4) ?
Er1A O2A . 2.079(3) ?
Er1A O3A . 2.081(3) ?
Er1A O4A . 2.340(4) ?
C1A O1A . 1.350(6) ?
C1A C2A . 1.440(7) ?
C1A C6A . 1.445(7) ?
Er1B O2B . 2.072(4) ?
Er1B O3B . 2.078(4) ?
Er1B O1B . 2.097(4) ?
Er1B O4B . 2.349(4) ?
C1B O1B . 1.358(6) ?
C1B C2B . 1.408(7) ?
C1B C6B . 1.438(7) ?
O2A C16A . 1.371(6) ?
C2A C3A . 1.401(8) ?
C2A C8A . 1.563(7) ?
O2B C16B . 1.364(6) ?
C2B C3B . 1.411(8) ?
C2B C8B . 1.553(7) ?
O3A C31A . 1.370(6) ?
C3A C4A . 1.395(7) ?
C3A H3A . 0.95 ?
O4A C49A . 1.479(6) ?
O4A C46A . 1.485(6) ?
O3B C31B . 1.372(6) ?
C3B C4B . 1.392(7) ?
C3B H3B . 0.95 ?
C5A C6A . 1.385(8) ?
C5A C4A . 1.398(7) ?
C5A H5A . 0.95 ?
O4B C46B . 1.463(7) ?
O4B C49B . 1.467(7) ?
C4B C5B . 1.399(8) ?
C4B C7B . 1.502(8) ?
C6A C12A . 1.549(7) ?
C5B C6B . 1.392(8) ?
C5B H5B . 0.95 ?
C7A C4A . 1.510(7) ?
C7A H7AA . 0.98 ?
C7A H7AB . 0.98 ?
C7A H7AC . 0.98 ?
C6B C12B . 1.551(7) ?
C8A C11A . 1.540(8) ?
C8A C9A . 1.541(8) ?
C8A C10A . 1.553(7) ?
C7B H7BA . 0.98 ?
C7B H7BB . 0.98 ?
C7B H7BC . 0.98 ?
C9A H9AA . 0.98 ?
C9A H9AB . 0.98 ?
C9A H9AC . 0.98 ?
C8B C10B . 1.530(8) ?
C8B C11B . 1.542(8) ?
C8B C9B . 1.546(8) ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C9B H9BA . 0.98 ?
C9B H9BB . 0.98 ?
C9B H9BC . 0.98 ?
C11A H11A . 0.98 ?
C11A H11B . 0.98 ?
C11A H11C . 0.98 ?
C10B H10D . 0.98 ?
C10B H10E . 0.98 ?
C10B H10F . 0.98 ?
C12A C15A . 1.540(8) ?
C12A C13A . 1.551(7) ?
C12A C14A . 1.554(7) ?
C11B H11D . 0.98 ?
C11B H11E . 0.98 ?
C11B H11F . 0.98 ?
C13A H13A . 0.98 ?
C13A H13B . 0.98 ?
C13A H13C . 0.98 ?
C12B C14B . 1.547(8) ?
C12B C13B . 1.548(7) ?
C12B C15B . 1.558(8) ?
C14A H14A . 0.98 ?
C14A H14B . 0.98 ?
C14A H14C . 0.98 ?
C13B H13D . 0.98 ?
C13B H13E . 0.98 ?
C13B H13F . 0.98 ?
C15A H15A . 0.98 ?
C15A H15B . 0.98 ?
C15A H15C . 0.98 ?
C14B H14D . 0.98 ?
C14B H14E . 0.98 ?
C14B H14F . 0.98 ?
C16A C17A . 1.423(8) ?
C16A C21A . 1.439(7) ?
C15B H15D . 0.98 ?
C15B H15E . 0.98 ?
C15B H15F . 0.98 ?
C17A C18A . 1.393(7) ?
C17A C23A . 1.556(7) ?
C16B C21B . 1.422(7) ?
C16B C17B . 1.447(8) ?
C18A C19A . 1.401(7) ?
C18A H18A . 0.95 ?
C17B C18B . 1.402(7) ?
C17B C23B . 1.547(7) ?
C19A C20A . 1.401(8) ?
C19A C22A . 1.507(7) ?
C18B C19B . 1.397(8) ?
C18B H18B . 0.95 ?
C20A C21A . 1.393(7) ?
C20A H20A . 0.95 ?
C19B C20B . 1.384(8) ?
C19B C22B . 1.532(7) ?
C21A C27A . 1.554(7) ?
C20B C21B . 1.401(7) ?
C20B H20B . 0.95 ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
C21B C27B . 1.556(7) ?
C23A C24A . 1.537(8) ?
C23A C26A . 1.551(7) ?
C23A C25A . 1.554(7) ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C24A H24C . 0.98 ?
C23B C26B . 1.539(8) ?
C23B C24B . 1.551(8) ?
C23B C25B . 1.552(8) ?
C25A H25A . 0.98 ?
C25A H25B . 0.98 ?
C25A H25C . 0.98 ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C25B H25D . 0.98 ?
C25B H25E . 0.98 ?
C25B H25F . 0.98 ?
C27A C29A . 1.543(8) ?
C27A C30A . 1.546(7) ?
C27A C28A . 1.557(7) ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C27B C29B . 1.535(7) ?
C27B C30B . 1.543(8) ?
C27B C28B . 1.557(7) ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C30A H30A . 0.98 ?
C30A H30B . 0.98 ?
C30A H30C . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C31A C36A . 1.419(8) ?
C31A C32A . 1.426(8) ?
C30B H30D . 0.98 ?
C30B H30E . 0.98 ?
C30B H30F . 0.98 ?
C32A C33A . 1.388(8) ?
C32A C42A . 1.554(8) ?
C31B C36B . 1.402(8) ?
C31B C32B . 1.446(8) ?
C33A C34A . 1.396(8) ?
C33A H33A . 0.95 ?
C32B C33B . 1.392(8) ?
C32B C42B . 1.542(9) ?
C34A C35A . 1.391(8) ?
C34A C37A . 1.526(8) ?
C33B C34B . 1.375(9) ?
C33B H33B . 0.95 ?
C35A C36A . 1.412(8) ?
C35A H35A . 0.95 ?
C34B C35B . 1.384(9) ?
C34B C37B . 1.524(9) ?
C36A C38A . 1.553(8) ?
C35B C36B . 1.407(8) ?
C35B H35B . 0.95 ?
C37A H37A . 0.98 ?
C37A H37B . 0.98 ?
C37A H37C . 0.98 ?
C36B C38B . 1.550(8) ?
C38A C39A . 1.540(8) ?
C38A C40A . 1.547(7) ?
C38A C41A . 1.547(7) ?
C37B H37D . 0.98 ?
C37B H37E . 0.98 ?
C37B H37F . 0.98 ?
C39A H39A . 0.98 ?
C39A H39B . 0.98 ?
C39A H39C . 0.98 ?
C38B C39B . 1.530(8) ?
C38B C40B . 1.533(8) ?
C38B C41B . 1.551(8) ?
C40A H40A . 0.98 ?
C40A H40B . 0.98 ?
C40A H40C . 0.98 ?
C39B H39D . 0.98 ?
C39B H39E . 0.98 ?
C39B H39F . 0.98 ?
C41A H41A . 0.98 ?
C41A H41B . 0.98 ?
C41A H41C . 0.98 ?
C40B H40D . 0.98 ?
C40B H40E . 0.98 ?
C40B H40F . 0.98 ?
C42A C43A . 1.545(7) ?
C42A C44A . 1.545(8) ?
C42A C45A . 1.551(8) ?
C41B H41D . 0.98 ?
C41B H41E . 0.98 ?
C41B H41F . 0.98 ?
C43A H43A . 0.98 ?
C43A H43B . 0.98 ?
C43A H43C . 0.98 ?
C42B C43B . 1.542(8) ?
C42B C45B . 1.544(8) ?
C42B C44B . 1.548(8) ?
C44A H44A . 0.98 ?
C44A H44B . 0.98 ?
C44A H44C . 0.98 ?
C43B H43D . 0.98 ?
C43B H43E . 0.98 ?
C43B H43F . 0.98 ?
C45A H45A . 0.98 ?
C45A H45B . 0.98 ?
C45A H45C . 0.98 ?
C44B H44D . 0.98 ?
C44B H44E . 0.98 ?
C44B H44F . 0.98 ?
C46A C47A . 1.472(9) ?
C46A H46A . 0.99 ?
C46A H46B . 0.99 ?
C45B H45D . 0.98 ?
C45B H45E . 0.98 ?
C45B H45F . 0.98 ?
C47A C48A . 1.403(10) ?
C47A H47A . 0.99 ?
C47A H47B . 0.99 ?
C46B C47B . 1.485(9) ?
C46B H46C . 0.99 ?
C46B H46D . 0.99 ?
C48A C49A . 1.498(9) ?
C48A H48A . 0.99 ?
C48A H48B . 0.99 ?
C47B C48B . 1.470(9) ?
C47B H47C . 0.99 ?
C47B H47D . 0.99 ?
C49A H49A . 0.99 ?
C49A H49B . 0.99 ?
C49B C48B . 1.498(8) ?
C49B H49C . 0.99 ?
C49B H49D . 0.99 ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A Er1A O2A . . 114.70(14) ?
O1A Er1A O3A . . 117.97(15) ?
O2A Er1A O3A . . 113.79(14) ?
O1A Er1A O4A . . 90.92(14) ?
O2A Er1A O4A . . 104.35(14) ?
O3A Er1A O4A . . 111.80(13) ?
O1A C1A C2A . . 122.2(5) ?
O1A C1A C6A . . 119.7(5) ?
C2A C1A C6A . . 118.1(5) ?
C1A O1A Er1A . . 166.5(3) ?
O2B Er1B O3B . . 115.18(15) ?
O2B Er1B O1B . . 115.49(14) ?
O3B Er1B O1B . . 117.00(15) ?
O2B Er1B O4B . . 98.31(14) ?
O3B Er1B O4B . . 114.81(13) ?
O1B Er1B O4B . . 92.00(14) ?
O1B C1B C2B . . 121.3(5) ?
O1B C1B C6B . . 118.4(5) ?
C2B C1B C6B . . 120.3(5) ?
C1B O1B Er1B . . 161.1(3) ?
C16A O2A Er1A . . 173.1(3) ?
C3A C2A C1A . . 118.5(5) ?
C3A C2A C8A . . 115.3(5) ?
C1A C2A C8A . . 126.1(5) ?
C16B O2B Er1B . . 166.1(3) ?
C1B C2B C3B . . 117.2(5) ?
C1B C2B C8B . . 127.2(5) ?
C3B C2B C8B . . 115.3(5) ?
C31A O3A Er1A . . 150.5(3) ?
C4A C3A C2A . . 123.6(5) ?
C4A C3A H3A . . 118.2 ?
C2A C3A H3A . . 118.2 ?
C49A O4A C46A . . 109.4(4) ?
C49A O4A Er1A . . 119.2(3) ?
C46A O4A Er1A . . 130.1(3) ?
C31B O3B Er1B . . 147.5(3) ?
C4B C3B C2B . . 124.2(5) ?
C4B C3B H3B . . 117.9 ?
C2B C3B H3B . . 117.9 ?
C6A C5A C4A . . 123.5(5) ?
C6A C5A H5A . . 118.2 ?
C4A C5A H5A . . 118.2 ?
C46B O4B C49B . . 107.1(4) ?
C46B O4B Er1B . . 131.7(4) ?
C49B O4B Er1B . . 120.5(3) ?
C3B C4B C5B . . 116.6(5) ?
C3B C4B C7B . . 122.4(5) ?
C5B C4B C7B . . 120.9(5) ?
C5A C6A C1A . . 119.1(5) ?
C5A C6A C12A . . 119.3(5) ?
C1A C6A C12A . . 121.4(5) ?
C6B C5B C4B . . 122.9(5) ?
C6B C5B H5B . . 118.5 ?
C4B C5B H5B . . 118.5 ?
C4A C7A H7AA . . 109.5 ?
C4A C7A H7AB . . 109.5 ?
H7AA C7A H7AB . . 109.5 ?
C4A C7A H7AC . . 109.5 ?
H7AA C7A H7AC . . 109.5 ?
H7AB C7A H7AC . . 109.5 ?
C5B C6B C1B . . 118.5(5) ?
C5B C6B C12B . . 119.4(5) ?
C1B C6B C12B . . 122.0(5) ?
C11A C8A C9A . . 106.4(5) ?
C11A C8A C10A . . 106.7(5) ?
C9A C8A C10A . . 108.6(5) ?
C11A C8A C2A . . 117.2(5) ?
C9A C8A C2A . . 107.1(5) ?
C10A C8A C2A . . 110.6(4) ?
C4B C7B H7BA . . 109.5 ?
C4B C7B H7BB . . 109.5 ?
H7BA C7B H7BB . . 109.5 ?
C4B C7B H7BC . . 109.5 ?
H7BA C7B H7BC . . 109.5 ?
H7BB C7B H7BC . . 109.5 ?
C8A C9A H9AA . . 109.5 ?
C8A C9A H9AB . . 109.5 ?
H9AA C9A H9AB . . 109.5 ?
C8A C9A H9AC . . 109.5 ?
H9AA C9A H9AC . . 109.5 ?
H9AB C9A H9AC . . 109.5 ?
C10B C8B C11B . . 105.3(5) ?
C10B C8B C9B . . 108.3(6) ?
C11B C8B C9B . . 107.4(5) ?
C10B C8B C2B . . 111.9(5) ?
C11B C8B C2B . . 116.7(5) ?
C9B C8B C2B . . 107.0(5) ?
C8A C10A H10A . . 109.5 ?
C8A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
C8A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
C8B C9B H9BA . . 109.5 ?
C8B C9B H9BB . . 109.5 ?
H9BA C9B H9BB . . 109.5 ?
C8B C9B H9BC . . 109.5 ?
H9BA C9B H9BC . . 109.5 ?
H9BB C9B H9BC . . 109.5 ?
C8A C11A H11A . . 109.5 ?
C8A C11A H11B . . 109.5 ?
H11A C11A H11B . . 109.5 ?
C8A C11A H11C . . 109.5 ?
H11A C11A H11C . . 109.5 ?
H11B C11A H11C . . 109.5 ?
C8B C10B H10D . . 109.5 ?
C8B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
C8B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
C15A C12A C6A . . 111.9(5) ?
C15A C12A C13A . . 105.9(5) ?
C6A C12A C13A . . 112.7(5) ?
C15A C12A C14A . . 110.7(5) ?
C6A C12A C14A . . 109.0(4) ?
C13A C12A C14A . . 106.5(4) ?
C8B C11B H11D . . 109.5 ?
C8B C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
C8B C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
C12A C13A H13A . . 109.5 ?
C12A C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
C12A C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C14B C12B C13B . . 106.1(5) ?
C14B C12B C6B . . 109.4(5) ?
C13B C12B C6B . . 112.2(5) ?
C14B C12B C15B . . 111.4(5) ?
C13B C12B C15B . . 105.6(5) ?
C6B C12B C15B . . 112.0(5) ?
C12A C14A H14A . . 109.5 ?
C12A C14A H14B . . 109.5 ?
H14A C14A H14B . . 109.5 ?
C12A C14A H14C . . 109.5 ?
H14A C14A H14C . . 109.5 ?
H14B C14A H14C . . 109.5 ?
C12B C13B H13D . . 109.5 ?
C12B C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
C12B C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 109.5 ?
C12A C15A H15A . . 109.5 ?
C12A C15A H15B . . 109.5 ?
H15A C15A H15B . . 109.5 ?
C12A C15A H15C . . 109.5 ?
H15A C15A H15C . . 109.5 ?
H15B C15A H15C . . 109.5 ?
C12B C14B H14D . . 109.5 ?
C12B C14B H14E . . 109.5 ?
H14D C14B H14E . . 109.5 ?
C12B C14B H14F . . 109.5 ?
H14D C14B H14F . . 109.5 ?
H14E C14B H14F . . 109.5 ?
O2A C16A C17A . . 120.8(5) ?
O2A C16A C21A . . 120.3(5) ?
C17A C16A C21A . . 118.9(5) ?
C12B C15B H15D . . 109.5 ?
C12B C15B H15E . . 109.5 ?
H15D C15B H15E . . 109.5 ?
C12B C15B H15F . . 109.5 ?
H15D C15B H15F . . 109.5 ?
H15E C15B H15F . . 109.5 ?
C18A C17A C16A . . 118.8(5) ?
C18A C17A C23A . . 119.1(5) ?
C16A C17A C23A . . 122.0(5) ?
O2B C16B C21B . . 121.5(5) ?
O2B C16B C17B . . 118.3(5) ?
C21B C16B C17B . . 120.2(5) ?
C17A C18A C19A . . 123.6(5) ?
C17A C18A H18A . . 118.2 ?
C19A C18A H18A . . 118.2 ?
C18B C17B C16B . . 117.6(5) ?
C18B C17B C23B . . 120.0(5) ?
C16B C17B C23B . . 122.4(5) ?
C20A C19A C18A . . 116.4(5) ?
C20A C19A C22A . . 121.6(5) ?
C18A C19A C22A . . 122.0(5) ?
C19B C18B C17B . . 122.9(5) ?
C19B C18B H18B . . 118.6 ?
C17B C18B H18B . . 118.6 ?
C21A C20A C19A . . 123.4(5) ?
C21A C20A H20A . . 118.3 ?
C19A C20A H20A . . 118.3 ?
C20B C19B C18B . . 117.8(5) ?
C20B C19B C22B . . 122.8(5) ?
C18B C19B C22B . . 119.3(5) ?
C20A C21A C16A . . 118.6(5) ?
C20A C21A C27A . . 118.7(5) ?
C16A C21A C27A . . 122.7(5) ?
C19B C20B C21B . . 123.5(5) ?
C19B C20B H20B . . 118.2 ?
C21B C20B H20B . . 118.2 ?
C19A C22A H22A . . 109.5 ?
C19A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C19A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C20B C21B C16B . . 117.9(5) ?
C20B C21B C27B . . 115.0(5) ?
C16B C21B C27B . . 127.1(5) ?
C24A C23A C26A . . 106.6(5) ?
C24A C23A C25A . . 111.3(5) ?
C26A C23A C25A . . 105.8(5) ?
C24A C23A C17A . . 110.4(4) ?
C26A C23A C17A . . 112.6(5) ?
C25A C23A C17A . . 110.1(4) ?
C19B C22B H22D . . 109.5 ?
C19B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C19B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C23A C24A H24A . . 109.5 ?
C23A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C23A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C26B C23B C17B . . 113.1(5) ?
C26B C23B C24B . . 106.6(5) ?
C17B C23B C24B . . 109.5(5) ?
C26B C23B C25B . . 106.9(5) ?
C17B C23B C25B . . 109.7(4) ?
C24B C23B C25B . . 111.0(5) ?
C23A C25A H25A . . 109.5 ?
C23A C25A H25B . . 109.5 ?
H25A C25A H25B . . 109.5 ?
C23A C25A H25C . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
C23B C24B H24D . . 109.5 ?
C23B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C23B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C23A C26A H26A . . 109.5 ?
C23A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C23A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C23B C25B H25D . . 109.5 ?
C23B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
C23B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 109.5 ?
C29A C27A C30A . . 111.7(5) ?
C29A C27A C21A . . 109.7(4) ?
C30A C27A C21A . . 109.7(4) ?
C29A C27A C28A . . 105.8(4) ?
C30A C27A C28A . . 107.2(4) ?
C21A C27A C28A . . 112.7(4) ?
C23B C26B H26D . . 109.5 ?
C23B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C23B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C27A C28A H28A . . 109.5 ?
C27A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C27A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C29B C27B C30B . . 105.6(4) ?
C29B C27B C21B . . 116.4(4) ?
C30B C27B C21B . . 110.3(5) ?
C29B C27B C28B . . 106.9(5) ?
C30B C27B C28B . . 109.1(5) ?
C21B C27B C28B . . 108.2(4) ?
C27A C29A H29A . . 109.5 ?
C27A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C27A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C27B C28B H28D . . 109.5 ?
C27B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C27B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C27A C30A H30A . . 109.5 ?
C27A C30A H30B . . 109.5 ?
H30A C30A H30B . . 109.5 ?
C27A C30A H30C . . 109.5 ?
H30A C30A H30C . . 109.5 ?
H30B C30A H30C . . 109.5 ?
C27B C29B H29D . . 109.5 ?
C27B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C27B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
O3A C31A C36A . . 119.2(5) ?
O3A C31A C32A . . 120.5(5) ?
C36A C31A C32A . . 120.2(5) ?
C27B C30B H30D . . 109.5 ?
C27B C30B H30E . . 109.5 ?
H30D C30B H30E . . 109.5 ?
C27B C30B H30F . . 109.5 ?
H30D C30B H30F . . 109.5 ?
H30E C30B H30F . . 109.5 ?
C33A C32A C31A . . 118.1(6) ?
C33A C32A C42A . . 120.1(5) ?
C31A C32A C42A . . 121.6(5) ?
O3B C31B C36B . . 121.4(5) ?
O3B C31B C32B . . 118.0(5) ?
C36B C31B C32B . . 120.5(5) ?
C32A C33A C34A . . 122.8(5) ?
C32A C33A H33A . . 118.6 ?
C34A C33A H33A . . 118.6 ?
C33B C32B C31B . . 116.6(6) ?
C33B C32B C42B . . 121.2(6) ?
C31B C32B C42B . . 122.1(5) ?
C35A C34A C33A . . 118.3(5) ?
C35A C34A C37A . . 120.6(6) ?
C33A C34A C37A . . 121.1(5) ?
C34B C33B C32B . . 124.4(7) ?
C34B C33B H33B . . 117.8 ?
C32B C33B H33B . . 117.8 ?
C34A C35A C36A . . 121.9(6) ?
C34A C35A H35A . . 119.0 ?
C36A C35A H35A . . 119.0 ?
C33B C34B C35B . . 117.0(6) ?
C33B C34B C37B . . 121.4(7) ?
C35B C34B C37B . . 121.6(7) ?
C35A C36A C31A . . 118.1(5) ?
C35A C36A C38A . . 119.3(5) ?
C31A C36A C38A . . 122.6(5) ?
C34B C35B C36B . . 123.4(7) ?
C34B C35B H35B . . 118.3 ?
C36B C35B H35B . . 118.3 ?
C34A C37A H37A . . 109.5 ?
C34A C37A H37B . . 109.5 ?
H37A C37A H37B . . 109.5 ?
C34A C37A H37C . . 109.5 ?
H37A C37A H37C . . 109.5 ?
H37B C37A H37C . . 109.5 ?
C31B C36B C35B . . 117.6(6) ?
C31B C36B C38B . . 125.6(5) ?
C35B C36B C38B . . 116.8(6) ?
C39A C38A C40A . . 106.5(4) ?
C39A C38A C41A . . 106.3(5) ?
C40A C38A C41A . . 111.0(5) ?
C39A C38A C36A . . 112.4(5) ?
C40A C38A C36A . . 109.8(5) ?
C41A C38A C36A . . 110.7(4) ?
C34B C37B H37D . . 109.5 ?
C34B C37B H37E . . 109.5 ?
H37D C37B H37E . . 109.5 ?
C34B C37B H37F . . 109.5 ?
H37D C37B H37F . . 109.5 ?
H37E C37B H37F . . 109.5 ?
C38A C39A H39A . . 109.5 ?
C38A C39A H39B . . 109.5 ?
H39A C39A H39B . . 109.5 ?
C38A C39A H39C . . 109.5 ?
H39A C39A H39C . . 109.5 ?
H39B C39A H39C . . 109.5 ?
C39B C38B C40B . . 104.7(5) ?
C39B C38B C36B . . 109.8(5) ?
C40B C38B C36B . . 116.8(5) ?
C39B C38B C41B . . 108.6(6) ?
C40B C38B C41B . . 107.1(5) ?
C36B C38B C41B . . 109.5(5) ?
C38A C40A H40A . . 109.5 ?
C38A C40A H40B . . 109.5 ?
H40A C40A H40B . . 109.5 ?
C38A C40A H40C . . 109.5 ?
H40A C40A H40C . . 109.5 ?
H40B C40A H40C . . 109.5 ?
C38B C39B H39D . . 109.5 ?
C38B C39B H39E . . 109.5 ?
H39D C39B H39E . . 109.5 ?
C38B C39B H39F . . 109.5 ?
H39D C39B H39F . . 109.5 ?
H39E C39B H39F . . 109.5 ?
C38A C41A H41A . . 109.5 ?
C38A C41A H41B . . 109.5 ?
H41A C41A H41B . . 109.5 ?
C38A C41A H41C . . 109.5 ?
H41A C41A H41C . . 109.5 ?
H41B C41A H41C . . 109.5 ?
C38B C40B H40D . . 109.5 ?
C38B C40B H40E . . 109.5 ?
H40D C40B H40E . . 109.5 ?
C38B C40B H40F . . 109.5 ?
H40D C40B H40F . . 109.5 ?
H40E C40B H40F . . 109.5 ?
C43A C42A C44A . . 105.8(5) ?
C43A C42A C45A . . 110.7(5) ?
C44A C42A C45A . . 108.0(5) ?
C43A C42A C32A . . 113.2(5) ?
C44A C42A C32A . . 112.3(5) ?
C45A C42A C32A . . 106.8(5) ?
C38B C41B H41D . . 109.5 ?
C38B C41B H41E . . 109.5 ?
H41D C41B H41E . . 109.5 ?
C38B C41B H41F . . 109.5 ?
H41D C41B H41F . . 109.5 ?
H41E C41B H41F . . 109.5 ?
C42A C43A H43A . . 109.5 ?
C42A C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
C42A C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
C43B C42B C32B . . 112.2(5) ?
C43B C42B C45B . . 112.1(5) ?
C32B C42B C45B . . 108.6(5) ?
C43B C42B C44B . . 106.6(5) ?
C32B C42B C44B . . 111.9(5) ?
C45B C42B C44B . . 105.3(5) ?
C42A C44A H44A . . 109.5 ?
C42A C44A H44B . . 109.5 ?
H44A C44A H44B . . 109.5 ?
C42A C44A H44C . . 109.5 ?
H44A C44A H44C . . 109.5 ?
H44B C44A H44C . . 109.5 ?
C42B C43B H43D . . 109.5 ?
C42B C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
C42B C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C42A C45A H45A . . 109.5 ?
C42A C45A H45B . . 109.5 ?
H45A C45A H45B . . 109.5 ?
C42A C45A H45C . . 109.5 ?
H45A C45A H45C . . 109.5 ?
H45B C45A H45C . . 109.5 ?
C42B C44B H44D . . 109.5 ?
C42B C44B H44E . . 109.5 ?
H44D C44B H44E . . 109.5 ?
C42B C44B H44F . . 109.5 ?
H44D C44B H44F . . 109.5 ?
H44E C44B H44F . . 109.5 ?
C47A C46A O4A . . 105.3(5) ?
C47A C46A H46A . . 110.7 ?
O4A C46A H46A . . 110.7 ?
C47A C46A H46B . . 110.7 ?
O4A C46A H46B . . 110.7 ?
H46A C46A H46B . . 108.8 ?
C42B C45B H45D . . 109.5 ?
C42B C45B H45E . . 109.5 ?
H45D C45B H45E . . 109.5 ?
C42B C45B H45F . . 109.5 ?
H45D C45B H45F . . 109.5 ?
H45E C45B H45F . . 109.5 ?
C48A C47A C46A . . 110.8(6) ?
C48A C47A H47A . . 109.5 ?
C46A C47A H47A . . 109.5 ?
C48A C47A H47B . . 109.5 ?
C46A C47A H47B . . 109.5 ?
H47A C47A H47B . . 108.1 ?
O4B C46B C47B . . 107.1(5) ?
O4B C46B H46C . . 110.3 ?
C47B C46B H46C . . 110.3 ?
O4B C46B H46D . . 110.3 ?
C47B C46B H46D . . 110.3 ?
H46C C46B H46D . . 108.6 ?
C47A C48A C49A . . 109.2(6) ?
C47A C48A H48A . . 109.8 ?
C49A C48A H48A . . 109.8 ?
C47A C48A H48B . . 109.8 ?
C49A C48A H48B . . 109.8 ?
H48A C48A H48B . . 108.3 ?
C48B C47B C46B . . 106.3(5) ?
C48B C47B H47C . . 110.5 ?
C46B C47B H47C . . 110.5 ?
C48B C47B H47D . . 110.5 ?
C46B C47B H47D . . 110.5 ?
H47C C47B H47D . . 108.7 ?
O4A C49A C48A . . 105.3(5) ?
O4A C49A H49A . . 110.7 ?
C48A C49A H49A . . 110.7 ?
O4A C49A H49B . . 110.7 ?
C48A C49A H49B . . 110.7 ?
H49A C49A H49B . . 108.8 ?
O4B C49B C48B . . 107.0(5) ?
O4B C49B H49C . . 110.3 ?
C48B C49B H49C . . 110.3 ?
O4B C49B H49D . . 110.3 ?
C48B C49B H49D . . 110.3 ?
H49C C49B H49D . . 108.6 ?
C47B C48B C49B . . 107.5(6) ?
C47B C48B H48C . . 110.2 ?
C49B C48B H48C . . 110.2 ?
C47B C48B H48D . . 110.2 ?
C49B C48B H48D . . 110.2 ?
H48C C48B H48D . . 108.5 ?
C3A C4A C5A . . 116.7(5) ?
C3A C4A C7A . . 122.3(5) ?
C5A C4A C7A . . 120.9(5) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DP_PDP039_Er100N3N
_database_code_depnum_ccdc_archive 'CCDC 2025202'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_DP_PDP039_Er100N3N  
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit
RESPONSE: Attempts to solve and refine the crystal structure in the orthorhombic unit cell failed
;
_vrf_PLAT113_DP_PDP039_Er100N3N  
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pnma Check
RESPONSE: Attempts to solve and refine the crystal structure in the orthorhombic unit cell failed
;
# Added during the CSD deposition process: Tuesday 25 August 2020 09:16 AM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            'PDP039 ErCl3 L3N3N pentan THF -40C'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15.50 H35.50 Cl Er0.50 Li N2 O2 Si1.50'
_chemical_formula_iupac          ?
_chemical_formula_weight         450.11

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9459(19)
_cell_length_b                   10.0173(8)
_cell_length_c                   18.5794(15)
_cell_angle_alpha                90
_cell_angle_beta                 89.998(2)
_cell_angle_gamma                90
_cell_volume                     4270.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.4747
_cell_measurement_theta_max      25.2325
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pink'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868

_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.76

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8QuestEco Photon50 CMOS'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            39038
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             7719
_reflns_number_gt                6018
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0832
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         7719
_refine_ls_number_parameters     461
_refine_ls_number_restraints     48
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+18.4697P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.247
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2A 0.7128(5) 0.8164(11) 0.2056(6) 0.016(3) Uani d . P . 0.502(8) A 1
H H02A 0.7054 0.873 0.1629 0.019 Uiso calc U P R 0.502(8) A 1
H H02B 0.7328 0.8719 0.2422 0.019 Uiso calc U P R 0.502(8) A 1
C C4A 0.8130(5) 0.7585(11) 0.1731(6) 0.0170(17) Uani d U P . 0.502(8) A 1
H H04A 0.8328 0.6979 0.1389 0.02 Uiso calc U P R 0.502(8) A 1
H H04B 0.8112 0.8481 0.1507 0.02 Uiso calc U P R 0.502(8) A 1
C C6A 0.7312(6) 0.6308(11) 0.1213(5) 0.0167(17) Uani d U P . 0.502(8) A 1
H H06A 0.6881 0.6329 0.1189 0.02 Uiso calc U P R 0.502(8) A 1
H H06B 0.7461 0.6773 0.0781 0.02 Uiso calc U P R 0.502(8) A 1
C C2B 0.6874(5) 0.7590(11) 0.1736(6) 0.0161(17) Uani d U P . 0.498(8) A 2
H H92A 0.6894 0.8487 0.1514 0.019 Uiso calc U P R 0.498(8) A 2
H H92B 0.6673 0.6991 0.1392 0.019 Uiso calc U P R 0.498(8) A 2
C C4B 0.7876(5) 0.8153(11) 0.2064(6) 0.018(3) Uani d . P . 0.498(8) A 2
H H94A 0.7678 0.8701 0.2435 0.021 Uiso calc U P R 0.498(8) A 2
H H94B 0.7948 0.8729 0.164 0.021 Uiso calc U P R 0.498(8) A 2
C C6B 0.7687(6) 0.6286(11) 0.1217(6) 0.0185(18) Uani d U P . 0.498(8) A 2
H H96A 0.7549 0.6754 0.078 0.022 Uiso calc U P R 0.498(8) A 2
H H96B 0.8118 0.6292 0.1204 0.022 Uiso calc U P R 0.498(8) A 2
Er Er01 0.75002(2) 0.54986(2) 0.28639(2) 0.00880(7) Uani d . . . 1.0 . .
O O1 0.87190(18) 0.9171(4) 0.3953(2) 0.0270(10) Uani d . . . 1.0 . .
Li Li1 0.8484(4) 0.7292(10) 0.3805(5) 0.020(2) Uani d . . . 1.0 . .
Cl Cl1 0.75000(6) 0.35379(13) 0.37781(6) 0.0153(3) Uani d . . . 1.0 . .
Si Si1 0.59326(6) 0.54809(17) 0.26672(7) 0.0158(3) Uani d . . . 1.0 . .
N N1 0.65486(18) 0.6435(4) 0.2799(2) 0.0135(10) Uani d . . . 1.0 . .
C C1 0.6545(3) 0.7669(6) 0.2362(3) 0.0237(13) Uani d U . . 1.0 . .
H H1A 0.6379 0.8392 0.2661 0.028 Uiso calc U . R 1.0 A 1
H H1B 0.6276 0.7528 0.1953 0.028 Uiso calc U . R 1.0 A 1
Cl Cl2 0.74996(6) 0.72362(13) 0.40807(7) 0.0151(3) Uani d . . . 1.0 . .
O O2 0.88754(16) 0.6395(4) 0.46187(19) 0.0214(9) Uani d . . . 1.0 . .
Li Li2 0.6512(4) 0.7294(10) 0.3810(5) 0.023(2) Uani d . . . 1.0 . .
Si Si2 0.90677(6) 0.54780(17) 0.26683(7) 0.0162(3) Uani d . . . 1.0 . .
N N2 0.84519(18) 0.6430(4) 0.2797(2) 0.0129(9) Uani d . . . 1.0 . .
Si Si3 0.75000(7) 0.24912(15) 0.18071(8) 0.0163(3) Uani d . . . 1.0 . .
O O3 0.61255(16) 0.6402(4) 0.4621(2) 0.0231(9) Uani d . . . 1.0 . .
N N3 0.75011(19) 0.4192(4) 0.1868(2) 0.0121(10) Uani d . . . 1.0 . .
C C3 0.8460(3) 0.7664(6) 0.2361(3) 0.0235(13) Uani d U . . 1.0 . .
H H3A 0.831 0.841 0.2658 0.028 Uiso calc U . R 1.0 A 1
H H3B 0.8868 0.7874 0.2232 0.028 Uiso calc U . R 1.0 A 1
N N4 0.7497(2) 0.7072(4) 0.1857(2) 0.0146(9) Uani d U . . 1.0 . .
O O4 0.62801(17) 0.9168(4) 0.3957(2) 0.0270(10) Uani d . . . 1.0 . .
C C5 0.7496(3) 0.4934(5) 0.1179(3) 0.0233(12) Uani d U . . 1.0 . .
H H5A 0.7895 0.4909 0.0975 0.028 Uiso calc U . R 1.0 A 1
H H5B 0.7237 0.4457 0.084 0.028 Uiso calc U . R 1.0 A 1
C C8 0.5246(3) 0.6457(7) 0.2852(3) 0.0283(14) Uani d . . . 1.0 . .
H H8A 0.5228 0.7231 0.253 0.042 Uiso calc U . R 1.0 . .
H H8B 0.5247 0.6762 0.3354 0.042 Uiso calc U . R 1.0 . .
H H8C 0.4906 0.5885 0.277 0.042 Uiso calc U . R 1.0 . .
C C7 0.5932(2) 0.4023(6) 0.3292(3) 0.0188(12) Uani d . . . 1.0 . .
H H7A 0.563 0.3388 0.3143 0.028 Uiso calc U . R 1.0 . .
H H7B 0.5851 0.4331 0.3783 0.028 Uiso calc U . R 1.0 . .
H H7C 0.6313 0.3585 0.3278 0.028 Uiso calc U . R 1.0 . .
C C9 0.5854(3) 0.4820(6) 0.1724(3) 0.0233(14) Uani d . . . 1.0 . .
H H9A 0.5766 0.5559 0.1396 0.035 Uiso calc U . R 1.0 . .
H H9B 0.5535 0.4168 0.1709 0.035 Uiso calc U . R 1.0 . .
H H9C 0.6218 0.4388 0.1576 0.035 Uiso calc U . R 1.0 . .
C C10 0.9070(2) 0.4028(5) 0.3292(3) 0.0202(13) Uani d . . . 1.0 . .
H H10A 0.9364 0.3382 0.3135 0.03 Uiso calc U . R 1.0 . .
H H10B 0.8685 0.3604 0.3289 0.03 Uiso calc U . R 1.0 . .
H H10C 0.9162 0.4334 0.378 0.03 Uiso calc U . R 1.0 . .
C C11 0.9756(2) 0.6459(6) 0.2853(3) 0.0269(14) Uani d . . . 1.0 . .
H H11A 1.0096 0.589 0.2767 0.04 Uiso calc U . R 1.0 . .
H H11B 0.9756 0.6762 0.3354 0.04 Uiso calc U . R 1.0 . .
H H11C 0.9772 0.7235 0.2532 0.04 Uiso calc U . R 1.0 . .
C C12 0.9146(3) 0.4817(6) 0.1727(3) 0.0233(14) Uani d . . . 1.0 . .
H H12A 0.9254 0.5548 0.1403 0.035 Uiso calc U . R 1.0 . .
H H12B 0.8775 0.443 0.157 0.035 Uiso calc U . R 1.0 . .
H H12C 0.9449 0.4129 0.1717 0.035 Uiso calc U . R 1.0 . .
C C13 0.6849(3) 0.1702(6) 0.2248(3) 0.0264(14) Uani d . . . 1.0 . .
H H13A 0.6492 0.2077 0.2042 0.04 Uiso calc U . R 1.0 . .
H H13B 0.6859 0.1882 0.2767 0.04 Uiso calc U . R 1.0 . .
H H13C 0.6857 0.0736 0.2167 0.04 Uiso calc U . R 1.0 . .
C C14 0.7496(3) 0.1898(6) 0.0847(3) 0.0240(14) Uani d . . . 1.0 . .
H H14A 0.7161 0.2282 0.0595 0.036 Uiso calc U . R 1.0 . .
H H14B 0.747 0.0922 0.0837 0.036 Uiso calc U . R 1.0 . .
H H14C 0.7857 0.2181 0.0609 0.036 Uiso calc U . R 1.0 . .
C C15 0.8156(3) 0.1697(6) 0.2245(3) 0.0269(14) Uani d . . . 1.0 . .
H H15A 0.8154 0.0735 0.2149 0.04 Uiso calc U . R 1.0 . .
H H15B 0.8142 0.185 0.2766 0.04 Uiso calc U . R 1.0 . .
H H15C 0.8512 0.2093 0.2047 0.04 Uiso calc U . R 1.0 . .
C C17 0.6228(3) 1.1189(6) 0.4628(3) 0.0307(15) Uani d . . . 1.0 . .
H H17A 0.6375 1.2057 0.4448 0.037 Uiso calc U . R 1.0 . .
H H17B 0.6201 1.1226 0.5159 0.037 Uiso calc U . R 1.0 . .
C C16 0.6619(3) 1.0059(7) 0.4390(4) 0.046(2) Uani d . . . 1.0 . .
H H16A 0.6951 1.0413 0.4109 0.055 Uiso calc U . R 1.0 . .
H H16B 0.6775 0.9582 0.4815 0.055 Uiso calc U . R 1.0 . .
C C18 0.5643(3) 1.0858(6) 0.4297(4) 0.0334(16) Uani d . . . 1.0 . .
H H18A 0.5386 1.0404 0.4649 0.04 Uiso calc U . R 1.0 . .
H H18B 0.5446 1.1672 0.4119 0.04 Uiso calc U . R 1.0 . .
C C19 0.5801(3) 0.9940(6) 0.3686(4) 0.0310(16) Uani d . . . 1.0 . .
H H19A 0.5469 0.9356 0.3557 0.037 Uiso calc U . R 1.0 . .
H H19B 0.5919 1.0456 0.3255 0.037 Uiso calc U . R 1.0 . .
C C20 0.5661(3) 0.6913(7) 0.5054(4) 0.0387(18) Uani d . . . 1.0 . .
H H20A 0.5303 0.701 0.4761 0.046 Uiso calc U . R 1.0 . .
H H20B 0.5767 0.7799 0.5249 0.046 Uiso calc U . R 1.0 . .
C C21 0.5559(3) 0.5944(7) 0.5657(3) 0.0336(17) Uani d . . . 1.0 . .
H H21A 0.5149 0.5639 0.5662 0.04 Uiso calc U . R 1.0 . .
H H21B 0.5651 0.6358 0.6128 0.04 Uiso calc U . R 1.0 . .
C C22 0.5972(3) 0.4779(6) 0.5501(3) 0.0281(15) Uani d . . . 1.0 . .
H H22A 0.614 0.4414 0.595 0.034 Uiso calc U . R 1.0 . .
H H22B 0.577 0.4055 0.5238 0.034 Uiso calc U . R 1.0 . .
C C23 0.6437(2) 0.5420(7) 0.5039(3) 0.0244(13) Uani d . . . 1.0 . .
H H23A 0.6739 0.5848 0.5341 0.029 Uiso calc U . R 1.0 . .
H H23B 0.6624 0.4752 0.4723 0.029 Uiso calc U . R 1.0 . .
C C24 0.8380(3) 1.0055(7) 0.4388(4) 0.044(2) Uani d . . . 1.0 . .
H H24A 0.8226 0.9574 0.4813 0.053 Uiso calc U . R 1.0 . .
H H24B 0.8047 1.0407 0.4108 0.053 Uiso calc U . R 1.0 . .
C C25 0.8770(3) 1.1183(6) 0.4624(3) 0.0306(15) Uani d . . . 1.0 . .
H H25A 0.8793 1.1227 0.5156 0.037 Uiso calc U . R 1.0 . .
H H25B 0.8625 1.2049 0.444 0.037 Uiso calc U . R 1.0 . .
C C26 0.9362(3) 1.0853(6) 0.4301(4) 0.0328(16) Uani d . . . 1.0 . .
H H26A 0.9561 1.1666 0.4125 0.039 Uiso calc U . R 1.0 . .
H H26B 0.9616 1.0397 0.4656 0.039 Uiso calc U . R 1.0 . .
C C27 0.9203(3) 0.9934(6) 0.3687(4) 0.0296(15) Uani d . . . 1.0 . .
H H27A 0.9089 1.0453 0.3256 0.036 Uiso calc U . R 1.0 . .
H H27B 0.9533 0.9344 0.3562 0.036 Uiso calc U . R 1.0 . .
C C28 0.9334(3) 0.6918(7) 0.5053(4) 0.0398(18) Uani d . . . 1.0 . .
H H28A 0.9222 0.7799 0.5251 0.048 Uiso calc U . R 1.0 . .
H H28B 0.9692 0.703 0.4762 0.048 Uiso calc U . R 1.0 . .
C C29 0.9442(3) 0.5933(7) 0.5661(3) 0.0319(16) Uani d . . . 1.0 . .
H H29A 0.9352 0.6341 0.6133 0.038 Uiso calc U . R 1.0 . .
H H29B 0.9852 0.5628 0.5662 0.038 Uiso calc U . R 1.0 . .
C C30 0.9028(3) 0.4778(7) 0.5500(3) 0.0297(16) Uani d . . . 1.0 . .
H H30A 0.923 0.4057 0.5233 0.036 Uiso calc U . R 1.0 . .
H H30B 0.8862 0.4405 0.5948 0.036 Uiso calc U . R 1.0 . .
C C31 0.8560(2) 0.5425(7) 0.5040(3) 0.0258(13) Uani d . . . 1.0 . .
H H31A 0.8367 0.4759 0.4726 0.031 Uiso calc U . R 1.0 . .
H H31B 0.8261 0.5863 0.5344 0.031 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2A N4 . 1.432(11) ?
C2A C1 . 1.535(12) ?
C2A H02A . 0.99 ?
C2A H02B . 0.99 ?
C4A C3 . 1.397(12) ?
C4A N4 . 1.558(12) ?
C4A H04A . 0.99 ?
C4A H04B . 0.99 ?
C6A C5 . 1.441(12) ?
C6A N4 . 1.483(11) ?
C6A H06A . 0.99 ?
C6A H06B . 0.99 ?
C2B C1 . 1.388(12) ?
C2B N4 . 1.538(12) ?
C2B H92A . 0.99 ?
C2B H92B . 0.99 ?
C4B N4 . 1.441(12) ?
C4B C3 . 1.530(13) ?
C4B H94A . 0.99 ?
C4B H94B . 0.99 ?
C6B C5 . 1.425(12) ?
C6B N4 . 1.491(11) ?
C6B H96A . 0.99 ?
C6B H96B . 0.99 ?
Er01 N3 . 2.267(4) ?
Er01 N2 . 2.378(4) ?
Er01 N1 . 2.380(4) ?
Er01 N4 . 2.446(4) ?
Er01 Cl1 . 2.5965(13) ?
Er01 Cl2 . 2.8532(13) ?
Er01 Li1 . 3.374(9) ?
Er01 Li2 . 3.387(9) ?
O1 C24 . 1.429(7) ?
O1 C27 . 1.435(7) ?
O1 Li1 . 1.977(10) ?
Li1 O2 . 1.975(10) ?
Li1 N2 . 2.063(10) ?
Li1 Cl2 . 2.318(9) ?
Li1 C3 . 2.708(11) ?
Li1 Si2 . 3.090(9) ?
Si1 N1 . 1.724(4) ?
Si1 C7 . 1.865(5) ?
Si1 C9 . 1.883(6) ?
Si1 C8 . 1.886(6) ?
Si1 Li2 . 3.094(9) ?
N1 C1 . 1.478(7) ?
N1 Li2 . 2.068(10) ?
C1 Li2 . 2.717(11) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
Cl2 Li2 . 2.323(10) ?
O2 C28 . 1.426(7) ?
O2 C31 . 1.442(7) ?
Li2 O3 . 1.964(11) ?
Li2 O4 . 1.970(10) ?
Si2 N2 . 1.722(4) ?
Si2 C10 . 1.857(6) ?
Si2 C12 . 1.879(6) ?
Si2 C11 . 1.891(6) ?
N2 C3 . 1.477(7) ?
Si3 N3 . 1.708(4) ?
Si3 C13 . 1.878(6) ?
Si3 C14 . 1.880(5) ?
Si3 C15 . 1.887(6) ?
O3 C20 . 1.429(7) ?
O3 C23 . 1.443(7) ?
N3 C5 . 1.480(7) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
O4 C16 . 1.432(7) ?
O4 C19 . 1.435(7) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C17 C16 . 1.510(9) ?
C17 C18 . 1.514(9) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C18 C19 . 1.506(8) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.501(9) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.531(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.511(8) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.508(9) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.522(9) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.511(8) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.520(9) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.527(9) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.519(8) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 C2A C1 . . 111.3(8) ?
N4 C2A H02A . . 109.4 ?
C1 C2A H02A . . 109.4 ?
N4 C2A H02B . . 109.4 ?
C1 C2A H02B . . 109.4 ?
H02A C2A H02B . . 108.0 ?
C3 C4A N4 . . 113.4(8) ?
C3 C4A H04A . . 108.9 ?
N4 C4A H04A . . 108.9 ?
C3 C4A H04B . . 108.9 ?
N4 C4A H04B . . 108.9 ?
H04A C4A H04B . . 107.7 ?
C5 C6A N4 . . 116.4(8) ?
C5 C6A H06A . . 108.2 ?
N4 C6A H06A . . 108.2 ?
C5 C6A H06B . . 108.2 ?
N4 C6A H06B . . 108.2 ?
H06A C6A H06B . . 107.3 ?
C1 C2B N4 . . 113.7(8) ?
C1 C2B H92A . . 108.8 ?
N4 C2B H92A . . 108.8 ?
C1 C2B H92B . . 108.8 ?
N4 C2B H92B . . 108.8 ?
H92A C2B H92B . . 107.7 ?
N4 C4B C3 . . 112.6(8) ?
N4 C4B H94A . . 109.1 ?
C3 C4B H94A . . 109.1 ?
N4 C4B H94B . . 109.1 ?
C3 C4B H94B . . 109.1 ?
H94A C4B H94B . . 107.8 ?
C5 C6B N4 . . 116.8(8) ?
C5 C6B H96A . . 108.1 ?
N4 C6B H96A . . 108.1 ?
C5 C6B H96B . . 108.1 ?
N4 C6B H96B . . 108.1 ?
H96A C6B H96B . . 107.3 ?
N3 Er01 N2 . . 100.55(15) ?
N3 Er01 N1 . . 100.76(15) ?
N2 Er01 N1 . . 133.25(14) ?
N3 Er01 N4 . . 75.39(14) ?
N2 Er01 N4 . . 73.13(15) ?
N1 Er01 N4 . . 72.79(15) ?
N3 Er01 Cl1 . . 95.59(11) ?
N2 Er01 Cl1 . . 109.34(11) ?
N1 Er01 Cl1 . . 109.36(11) ?
N4 Er01 Cl1 . . 170.97(11) ?
N3 Er01 Cl2 . . 177.67(10) ?
N2 Er01 Cl2 . . 78.61(10) ?
N1 Er01 Cl2 . . 78.44(10) ?
N4 Er01 Cl2 . . 102.28(10) ?
Cl1 Er01 Cl2 . . 86.74(4) ?
N3 Er01 Li1 . . 136.87(19) ?
N2 Er01 Li1 . . 37.20(18) ?
N1 Er01 Li1 . . 115.52(19) ?
N4 Er01 Li1 . . 93.2(2) ?
Cl1 Er01 Li1 . . 93.67(17) ?
Cl2 Er01 Li1 . . 42.69(15) ?
N3 Er01 Li2 . . 136.97(19) ?
N2 Er01 Li2 . . 115.7(2) ?
N1 Er01 Li2 . . 37.11(19) ?
N4 Er01 Li2 . . 93.0(2) ?
Cl1 Er01 Li2 . . 93.57(17) ?
Cl2 Er01 Li2 . . 42.65(16) ?
Li1 Er01 Li2 . . 84.1(2) ?
C24 O1 C27 . . 106.6(4) ?
C24 O1 Li1 . . 121.4(4) ?
C27 O1 Li1 . . 132.0(4) ?
O2 Li1 O1 . . 101.7(4) ?
O2 Li1 N2 . . 121.4(5) ?
O1 Li1 N2 . . 122.4(5) ?
O2 Li1 Cl2 . . 105.2(4) ?
O1 Li1 Cl2 . . 104.9(4) ?
N2 Li1 Cl2 . . 98.9(4) ?
O2 Li1 C3 . . 146.2(5) ?
O1 Li1 C3 . . 90.8(4) ?
N2 Li1 C3 . . 32.7(2) ?
Cl2 Li1 C3 . . 101.7(3) ?
O2 Li1 Si2 . . 93.4(4) ?
O1 Li1 Si2 . . 122.5(4) ?
N2 Li1 Si2 . . 31.75(18) ?
Cl2 Li1 Si2 . . 124.0(4) ?
C3 Li1 Si2 . . 54.1(2) ?
O2 Li1 Er01 . . 117.3(4) ?
O1 Li1 Er01 . . 139.6(4) ?
N2 Li1 Er01 . . 44.2(2) ?
Cl2 Li1 Er01 . . 56.58(19) ?
C3 Li1 Er01 . . 63.0(2) ?
Si2 Li1 Er01 . . 67.84(19) ?
N1 Si1 C7 . . 110.3(2) ?
N1 Si1 C9 . . 113.9(2) ?
C7 Si1 C9 . . 107.7(3) ?
N1 Si1 C8 . . 111.8(3) ?
C7 Si1 C8 . . 106.9(3) ?
C9 Si1 C8 . . 105.8(3) ?
N1 Si1 Li2 . . 39.2(2) ?
C7 Si1 Li2 . . 91.9(3) ?
C9 Si1 Li2 . . 152.5(3) ?
C8 Si1 Li2 . . 85.9(3) ?
C1 N1 Si1 . . 112.4(4) ?
C1 N1 Li2 . . 98.6(4) ?
Si1 N1 Li2 . . 109.0(3) ?
C1 N1 Er01 . . 111.3(3) ?
Si1 N1 Er01 . . 122.8(2) ?
Li2 N1 Er01 . . 98.9(3) ?
C2B C1 N1 . . 114.2(6) ?
N1 C1 C2A . . 117.9(6) ?
C2B C1 Li2 . . 146.8(6) ?
N1 C1 Li2 . . 48.8(3) ?
C2A C1 Li2 . . 115.8(6) ?
N1 C1 H1A . . 107.8 ?
C2A C1 H1A . . 107.8 ?
Li2 C1 H1A . . 62.2 ?
N1 C1 H1B . . 107.8 ?
C2A C1 H1B . . 107.8 ?
Li2 C1 H1B . . 136.3 ?
H1A C1 H1B . . 107.2 ?
Li1 Cl2 Li2 . . 154.5(3) ?
Li1 Cl2 Er01 . . 80.7(2) ?
Li2 Cl2 Er01 . . 81.0(2) ?
C28 O2 C31 . . 108.1(4) ?
C28 O2 Li1 . . 127.0(5) ?
C31 O2 Li1 . . 119.6(4) ?
O3 Li2 O4 . . 101.9(5) ?
O3 Li2 N1 . . 121.8(5) ?
O4 Li2 N1 . . 122.2(5) ?
O3 Li2 Cl2 . . 105.2(4) ?
O4 Li2 Cl2 . . 104.9(4) ?
N1 Li2 Cl2 . . 98.4(4) ?
O3 Li2 C1 . . 146.7(5) ?
O4 Li2 C1 . . 90.8(4) ?
N1 Li2 C1 . . 32.5(2) ?
Cl2 Li2 C1 . . 101.0(4) ?
O3 Li2 Si1 . . 93.8(4) ?
O4 Li2 Si1 . . 122.6(4) ?
N1 Li2 Si1 . . 31.78(19) ?
Cl2 Li2 Si1 . . 123.6(4) ?
C1 Li2 Si1 . . 54.1(2) ?
O3 Li2 Er01 . . 117.3(4) ?
O4 Li2 Er01 . . 139.4(5) ?
N1 Li2 Er01 . . 44.0(2) ?
Cl2 Li2 Er01 . . 56.3(2) ?
C1 Li2 Er01 . . 62.7(2) ?
Si1 Li2 Er01 . . 67.65(18) ?
N2 Si2 C10 . . 110.4(2) ?
N2 Si2 C12 . . 113.8(2) ?
C10 Si2 C12 . . 107.7(3) ?
N2 Si2 C11 . . 111.8(3) ?
C10 Si2 C11 . . 106.9(3) ?
C12 Si2 C11 . . 105.8(3) ?
N2 Si2 Li1 . . 39.1(2) ?
C10 Si2 Li1 . . 92.0(3) ?
C12 Si2 Li1 . . 152.2(3) ?
C11 Si2 Li1 . . 86.1(3) ?
C3 N2 Si2 . . 112.2(3) ?
C3 N2 Li1 . . 98.4(4) ?
Si2 N2 Li1 . . 109.2(3) ?
C3 N2 Er01 . . 111.6(3) ?
Si2 N2 Er01 . . 122.9(2) ?
Li1 N2 Er01 . . 98.6(3) ?
N3 Si3 C13 . . 113.1(2) ?
N3 Si3 C14 . . 112.2(2) ?
C13 Si3 C14 . . 106.1(3) ?
N3 Si3 C15 . . 113.0(2) ?
C13 Si3 C15 . . 105.6(3) ?
C14 Si3 C15 . . 106.2(3) ?
C20 O3 C23 . . 108.0(4) ?
C20 O3 Li2 . . 127.3(5) ?
C23 O3 Li2 . . 120.0(4) ?
C5 N3 Si3 . . 116.4(3) ?
C5 N3 Er01 . . 114.6(3) ?
Si3 N3 Er01 . . 129.1(2) ?
C4A C3 N2 . . 113.9(6) ?
N2 C3 C4B . . 117.1(6) ?
C4A C3 Li1 . . 146.5(6) ?
N2 C3 Li1 . . 48.9(3) ?
C4B C3 Li1 . . 114.8(5) ?
C4A C3 H3A . . 108.8 ?
N2 C3 H3A . . 108.8 ?
Li1 C3 H3A . . 63.9 ?
C4A C3 H3B . . 108.8 ?
N2 C3 H3B . . 108.8 ?
Li1 C3 H3B . . 104.4 ?
H3A C3 H3B . . 107.7 ?
C2A N4 C6A . . 115.7(7) ?
C4B N4 C6B . . 115.7(7) ?
C4B N4 C2B . . 110.3(7) ?
C6B N4 C2B . . 109.5(7) ?
C2A N4 C4A . . 109.7(7) ?
C6A N4 C4A . . 108.4(7) ?
C2A N4 Er01 . . 107.3(5) ?
C4B N4 Er01 . . 106.2(5) ?
C6A N4 Er01 . . 106.6(5) ?
C6B N4 Er01 . . 105.6(5) ?
C2B N4 Er01 . . 109.4(4) ?
C4A N4 Er01 . . 109.0(4) ?
C16 O4 C19 . . 106.1(4) ?
C16 O4 Li2 . . 121.7(5) ?
C19 O4 Li2 . . 132.2(4) ?
C6B C5 N3 . . 115.6(6) ?
C6A C5 N3 . . 116.4(6) ?
C6A C5 H5A . . 108.2 ?
N3 C5 H5A . . 108.2 ?
C6A C5 H5B . . 108.2 ?
N3 C5 H5B . . 108.2 ?
H5A C5 H5B . . 107.4 ?
Si1 C8 H8A . . 109.5 ?
Si1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Si1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Si1 C7 H7A . . 109.5 ?
Si1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Si1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si2 C10 H10A . . 109.5 ?
Si2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
Si2 C11 H11A . . 109.5 ?
Si2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
Si2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Si2 C12 H12A . . 109.5 ?
Si2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
Si3 C13 H13A . . 109.5 ?
Si3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
Si3 C14 H14A . . 109.5 ?
Si3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si3 C15 H15A . . 109.5 ?
Si3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C16 C17 C18 . . 104.1(5) ?
C16 C17 H17A . . 110.9 ?
C18 C17 H17A . . 110.9 ?
C16 C17 H17B . . 110.9 ?
C18 C17 H17B . . 110.9 ?
H17A C17 H17B . . 109.0 ?
O4 C16 C17 . . 108.0(5) ?
O4 C16 H16A . . 110.1 ?
C17 C16 H16A . . 110.1 ?
O4 C16 H16B . . 110.1 ?
C17 C16 H16B . . 110.1 ?
H16A C16 H16B . . 108.4 ?
C19 C18 C17 . . 103.1(5) ?
C19 C18 H18A . . 111.1 ?
C17 C18 H18A . . 111.1 ?
C19 C18 H18B . . 111.1 ?
C17 C18 H18B . . 111.1 ?
H18A C18 H18B . . 109.1 ?
O4 C19 C18 . . 104.4(5) ?
O4 C19 H19A . . 110.9 ?
C18 C19 H19A . . 110.9 ?
O4 C19 H19B . . 110.9 ?
C18 C19 H19B . . 110.9 ?
H19A C19 H19B . . 108.9 ?
O3 C20 C21 . . 107.8(5) ?
O3 C20 H20A . . 110.1 ?
C21 C20 H20A . . 110.1 ?
O3 C20 H20B . . 110.1 ?
C21 C20 H20B . . 110.1 ?
H20A C20 H20B . . 108.5 ?
C20 C21 C22 . . 104.7(5) ?
C20 C21 H21A . . 110.8 ?
C22 C21 H21A . . 110.8 ?
C20 C21 H21B . . 110.8 ?
C22 C21 H21B . . 110.8 ?
H21A C21 H21B . . 108.9 ?
C23 C22 C21 . . 102.7(5) ?
C23 C22 H22A . . 111.2 ?
C21 C22 H22A . . 111.2 ?
C23 C22 H22B . . 111.2 ?
C21 C22 H22B . . 111.2 ?
H22A C22 H22B . . 109.1 ?
O3 C23 C22 . . 104.3(4) ?
O3 C23 H23A . . 110.9 ?
C22 C23 H23A . . 110.9 ?
O3 C23 H23B . . 110.9 ?
C22 C23 H23B . . 110.9 ?
H23A C23 H23B . . 108.9 ?
O1 C24 C25 . . 107.8(5) ?
O1 C24 H24A . . 110.1 ?
C25 C24 H24A . . 110.1 ?
O1 C24 H24B . . 110.1 ?
C25 C24 H24B . . 110.1 ?
H24A C24 H24B . . 108.5 ?
C24 C25 C26 . . 104.6(5) ?
C24 C25 H25A . . 110.8 ?
C26 C25 H25A . . 110.8 ?
C24 C25 H25B . . 110.8 ?
C26 C25 H25B . . 110.8 ?
H25A C25 H25B . . 108.9 ?
C27 C26 C25 . . 102.3(5) ?
C27 C26 H26A . . 111.3 ?
C25 C26 H26A . . 111.3 ?
C27 C26 H26B . . 111.3 ?
C25 C26 H26B . . 111.3 ?
H26A C26 H26B . . 109.2 ?
O1 C27 C26 . . 104.6(5) ?
O1 C27 H27A . . 110.8 ?
C26 C27 H27A . . 110.8 ?
O1 C27 H27B . . 110.8 ?
C26 C27 H27B . . 110.8 ?
H27A C27 H27B . . 108.9 ?
O2 C28 C29 . . 107.6(5) ?
O2 C28 H28A . . 110.2 ?
C29 C28 H28A . . 110.2 ?
O2 C28 H28B . . 110.2 ?
C29 C28 H28B . . 110.2 ?
H28A C28 H28B . . 108.5 ?
C28 C29 C30 . . 104.2(5) ?
C28 C29 H29A . . 110.9 ?
C30 C29 H29A . . 110.9 ?
C28 C29 H29B . . 110.9 ?
C30 C29 H29B . . 110.9 ?
H29A C29 H29B . . 108.9 ?
C31 C30 C29 . . 103.1(5) ?
C31 C30 H30A . . 111.1 ?
C29 C30 H30A . . 111.1 ?
C31 C30 H30B . . 111.1 ?
C29 C30 H30B . . 111.1 ?
H30A C30 H30B . . 109.1 ?
O2 C31 C30 . . 103.7(4) ?
O2 C31 H31A . . 111.0 ?
C30 C31 H31A . . 111.0 ?
O2 C31 H31B . . 111.0 ?
C30 C31 H31B . . 111.0 ?
H31A C31 H31B . . 109.0 ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_MBO25_ErTTBPTEMPO_2
_database_code_depnum_ccdc_archive 'CCDC 2027594'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H105 Er N O4'
_chemical_formula_weight         1107.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.12440(10)
_cell_length_b                   27.2504(3)
_cell_length_c                   15.9837(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2240(10)
_cell_angle_gamma                90
_cell_volume                     6152.01(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.99(13)
_cell_measurement_reflns_used    85552
_cell_measurement_theta_min      2.5300
_cell_measurement_theta_max      33.5800

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.96636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(13)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            197493
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.434
_diffrn_reflns_theta_max         33.668
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22437
_reflns_number_gt                17708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+2.5192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22437
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.48049(9) 0.32159(5) 0.42548(8) 0.0152(2) Uani 1 1 d . . . . .
Er1 Er 0.69634(2) 0.36980(2) 0.36907(2) 0.01081(2) Uani 1 1 d . . . . .
C1 C 0.78757(10) 0.26772(5) 0.45060(9) 0.0128(3) Uani 1 1 d . . . . .
O1 O 0.78166(7) 0.31519(4) 0.42679(7) 0.0148(2) Uani 1 1 d . . . . .
O2 O 0.70799(7) 0.36885(4) 0.24133(6) 0.01325(19) Uani 1 1 d . . . . .
C2 C 0.75055(10) 0.25252(6) 0.52945(9) 0.0144(3) Uani 1 1 d . . . . .
O3 O 0.68236(7) 0.44333(4) 0.40774(7) 0.0133(2) Uani 1 1 d . . . . .
C3 C 0.73622(11) 0.20260(6) 0.54304(10) 0.0170(3) Uani 1 1 d . . . . .
H3 H 0.7083 0.1929 0.5930 0.020 Uiso 1 1 calc R U . . .
C4 C 0.76166(11) 0.16644(6) 0.48544(10) 0.0171(3) Uani 1 1 d . . . . .
O4 O 0.54924(7) 0.34170(4) 0.38441(7) 0.0171(2) Uani 1 1 d . . . . .
C6 C 0.82970(10) 0.23164(6) 0.39834(9) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.73250(13) 0.11303(6) 0.49958(11) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.74043(13) 0.09846(6) 0.59211(11) 0.0232(3) Uani 1 1 d . . . . .
H9A H 0.7240 0.0645 0.5984 0.035 Uiso 1 1 calc R U . . .
H9B H 0.6981 0.1182 0.6246 0.035 Uiso 1 1 calc R U . . .
H9C H 0.8042 0.1035 0.6112 0.035 Uiso 1 1 calc R U . . .
C8 C 0.62713(15) 0.10756(8) 0.47220(13) 0.0349(5) Uani 1 1 d . . . . .
H8A H 0.6063 0.0746 0.4829 0.052 Uiso 1 1 calc R U . . .
H8B H 0.6213 0.1145 0.4135 0.052 Uiso 1 1 calc R U . . .
H8C H 0.5888 0.1302 0.5033 0.052 Uiso 1 1 calc R U . . .
C10 C 0.79049(19) 0.07751(7) 0.44764(15) 0.0467(6) Uani 1 1 d . . . . .
H10A H 0.7679 0.0447 0.4564 0.070 Uiso 1 1 calc R U . . .
H10B H 0.8558 0.0795 0.4641 0.070 Uiso 1 1 calc R U . . .
H10C H 0.7845 0.0858 0.3895 0.070 Uiso 1 1 calc R U . . .
C11 C 0.73421(11) 0.28889(6) 0.60139(9) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.66025(12) 0.32835(6) 0.58116(10) 0.0212(3) Uani 1 1 d . . . . .
H12A H 0.6451 0.3462 0.6312 0.032 Uiso 1 1 calc R U . . .
H12B H 0.6041 0.3130 0.5595 0.032 Uiso 1 1 calc R U . . .
H12C H 0.6853 0.3505 0.5402 0.032 Uiso 1 1 calc R U . . .
C13 C 0.70037(12) 0.26329(6) 0.68186(10) 0.0216(3) Uani 1 1 d . . . . .
H13A H 0.6967 0.2869 0.7264 0.032 Uiso 1 1 calc R U . . .
H13B H 0.7444 0.2379 0.6970 0.032 Uiso 1 1 calc R U . . .
H13C H 0.6390 0.2491 0.6724 0.032 Uiso 1 1 calc R U . . .
C14 C 0.83043(12) 0.31306(6) 0.62108(10) 0.0201(3) Uani 1 1 d . . . . .
H14A H 0.8223 0.3374 0.6639 0.030 Uiso 1 1 calc R U . . .
H14B H 0.8547 0.3283 0.5714 0.030 Uiso 1 1 calc R U . . .
H14C H 0.8742 0.2885 0.6402 0.030 Uiso 1 1 calc R U . . .
C15 C 0.89763(10) 0.24569(6) 0.32657(9) 0.0145(3) Uani 1 1 d . . . . .
C16 C 0.84482(11) 0.26857(6) 0.25187(10) 0.0169(3) Uani 1 1 d . . . . .
H16A H 0.8891 0.2759 0.2082 0.025 Uiso 1 1 calc R U . . .
H16B H 0.8141 0.2982 0.2694 0.025 Uiso 1 1 calc R U . . .
H16C H 0.7983 0.2458 0.2313 0.025 Uiso 1 1 calc R U . . .
C17 C 0.97310(11) 0.28144(6) 0.36048(10) 0.0185(3) Uani 1 1 d . . . . .
H17A H 1.0133 0.2918 0.3155 0.028 Uiso 1 1 calc R U . . .
H17B H 1.0105 0.2653 0.4025 0.028 Uiso 1 1 calc R U . . .
H17C H 0.9425 0.3095 0.3845 0.028 Uiso 1 1 calc R U . . .
C19 C 0.73405(10) 0.37865(5) 0.16171(9) 0.0128(3) Uani 1 1 d . . . . .
C18 C 0.95063(12) 0.20066(6) 0.29228(11) 0.0202(3) Uani 1 1 d . . . . .
H18A H 0.9956 0.2110 0.2510 0.030 Uiso 1 1 calc R U . . .
H18B H 0.9061 0.1784 0.2672 0.030 Uiso 1 1 calc R U . . .
H18C H 0.9833 0.1844 0.3372 0.030 Uiso 1 1 calc R U . . .
C20 C 0.81791(10) 0.40390(6) 0.14330(9) 0.0149(3) Uani 1 1 d . . . . .
C21 C 0.83616(11) 0.41644(6) 0.05979(10) 0.0169(3) Uani 1 1 d . . . . .
H21 H 0.8916 0.4334 0.0479 0.020 Uiso 1 1 calc R U . . .
C22 C 0.77614(11) 0.40486(6) -0.00563(10) 0.0170(3) Uani 1 1 d . . . . .
C23 C 0.69504(12) 0.37802(6) 0.01422(10) 0.0182(3) Uani 1 1 d . . . . .
H23 H 0.6544 0.3689 -0.0290 0.022 Uiso 1 1 calc R U . . .
C24 C 0.67210(11) 0.36426(5) 0.09556(10) 0.0149(3) Uani 1 1 d . . . . .
C35 C 0.99013(11) 0.39659(7) 0.18340(11) 0.0247(4) Uani 1 1 d . . . . .
H35A H 1.0383 0.4071 0.2220 0.037 Uiso 1 1 calc R U . . .
H35B H 1.0077 0.4057 0.1276 0.037 Uiso 1 1 calc R U . . .
H35C H 0.9833 0.3616 0.1866 0.037 Uiso 1 1 calc R U . . .
C34 C 0.87853(11) 0.41029(6) 0.29918(10) 0.0177(3) Uani 1 1 d . . . . .
H34A H 0.9329 0.4203 0.3311 0.027 Uiso 1 1 calc R U . . .
H34B H 0.8685 0.3757 0.3065 0.027 Uiso 1 1 calc R U . . .
H34C H 0.8238 0.4279 0.3181 0.027 Uiso 1 1 calc R U . . .
C33 C 0.89526(10) 0.42132(6) 0.20610(9) 0.0151(3) Uani 1 1 d . . . . .
C32 C 0.60288(12) 0.28666(6) 0.15658(11) 0.0202(3) Uani 1 1 d . . . . .
H32A H 0.5453 0.2688 0.1658 0.030 Uiso 1 1 calc R U . . .
H32B H 0.6327 0.2936 0.2094 0.030 Uiso 1 1 calc R U . . .
H32C H 0.6448 0.2674 0.1227 0.030 Uiso 1 1 calc R U . . .
C31 C 0.50951(11) 0.36555(6) 0.16316(11) 0.0204(3) Uani 1 1 d . . . . .
H31A H 0.4520 0.3473 0.1701 0.031 Uiso 1 1 calc R U . . .
H31B H 0.4960 0.3957 0.1344 0.031 Uiso 1 1 calc R U . . .
H31C H 0.5365 0.3727 0.2170 0.031 Uiso 1 1 calc R U . . .
C30 C 0.52910(13) 0.32110(8) 0.03010(11) 0.0290(4) Uani 1 1 d . . . . .
H30A H 0.4735 0.3023 0.0429 0.043 Uiso 1 1 calc R U . . .
H30B H 0.5706 0.3019 -0.0042 0.043 Uiso 1 1 calc R U . . .
H30C H 0.5112 0.3504 0.0006 0.043 Uiso 1 1 calc R U . . .
C29 C 0.58019(11) 0.33507(6) 0.11160(10) 0.0175(3) Uani 1 1 d . . . . .
C28 C 0.8080(2) 0.37617(8) -0.15176(13) 0.0460(6) Uani 1 1 d . . . . .
H28A H 0.8154 0.3864 -0.2088 0.069 Uiso 1 1 calc R U . . .
H28B H 0.7543 0.3547 -0.1475 0.069 Uiso 1 1 calc R U . . .
H28C H 0.8639 0.3591 -0.1337 0.069 Uiso 1 1 calc R U . . .
C27 C 0.70619(13) 0.45001(8) -0.12779(12) 0.0336(5) Uani 1 1 d . . . . .
H27A H 0.7175 0.4613 -0.1838 0.050 Uiso 1 1 calc R U . . .
H27B H 0.6955 0.4777 -0.0919 0.050 Uiso 1 1 calc R U . . .
H27C H 0.6515 0.4291 -0.1273 0.050 Uiso 1 1 calc R U . . .
C26 C 0.87977(13) 0.45440(7) -0.10524(11) 0.0278(4) Uani 1 1 d . . . . .
H26A H 0.8858 0.4646 -0.1625 0.042 Uiso 1 1 calc R U . . .
H26B H 0.9355 0.4366 -0.0887 0.042 Uiso 1 1 calc R U . . .
H26C H 0.8725 0.4827 -0.0701 0.042 Uiso 1 1 calc R U . . .
C25 C 0.79272(12) 0.42119(6) -0.09638(10) 0.0216(3) Uani 1 1 d . . . . .
C36 C 0.90692(12) 0.47752(6) 0.20055(11) 0.0232(3) Uani 1 1 d . . . . .
H36A H 0.9560 0.4879 0.2383 0.035 Uiso 1 1 calc R U . . .
H36B H 0.8484 0.4931 0.2154 0.035 Uiso 1 1 calc R U . . .
H36C H 0.9236 0.4865 0.1444 0.035 Uiso 1 1 calc R U . . .
C37 C 0.71368(10) 0.49019(5) 0.40249(9) 0.0118(3) Uani 1 1 d . . . . .
C38 C 0.78481(10) 0.50712(5) 0.45910(9) 0.0128(3) Uani 1 1 d . . . . .
C39 C 0.83261(10) 0.55033(5) 0.44007(10) 0.0143(3) Uani 1 1 d . . . . .
H39 H 0.8815 0.5603 0.4753 0.017 Uiso 1 1 calc R U . . .
C40 C 0.81082(10) 0.57946(5) 0.37072(9) 0.0137(3) Uani 1 1 d . . . . .
C41 C 0.73128(10) 0.56565(5) 0.32485(9) 0.0138(3) Uani 1 1 d . . . . .
H41 H 0.7113 0.5861 0.2817 0.017 Uiso 1 1 calc R U . . .
C42 C 0.67961(10) 0.52275(5) 0.33973(9) 0.0130(3) Uani 1 1 d . . . . .
C43 C 0.87403(10) 0.62278(5) 0.34560(10) 0.0148(3) Uani 1 1 d . . . . .
C44 C 0.91140(11) 0.65044(6) 0.42288(10) 0.0186(3) Uani 1 1 d . . . . .
H44A H 0.9490 0.6779 0.4052 0.028 Uiso 1 1 calc R U . . .
H44B H 0.9495 0.6287 0.4562 0.028 Uiso 1 1 calc R U . . .
H44C H 0.8590 0.6620 0.4555 0.028 Uiso 1 1 calc R U . . .
C45 C 0.82186(11) 0.65943(6) 0.28938(11) 0.0197(3) Uani 1 1 d . . . . .
H45A H 0.8632 0.6863 0.2764 0.030 Uiso 1 1 calc R U . . .
H45B H 0.7670 0.6716 0.3179 0.030 Uiso 1 1 calc R U . . .
H45C H 0.8027 0.6434 0.2386 0.030 Uiso 1 1 calc R U . . .
C46 C 0.95863(11) 0.60223(6) 0.29570(11) 0.0207(3) Uani 1 1 d . . . . .
H46A H 1.0013 0.6285 0.2822 0.031 Uiso 1 1 calc R U . . .
H46B H 0.9360 0.5873 0.2450 0.031 Uiso 1 1 calc R U . . .
H46C H 0.9912 0.5782 0.3288 0.031 Uiso 1 1 calc R U . . .
C58 C 0.36280(12) 0.32743(7) 0.53818(11) 0.0233(3) Uani 1 1 d . . . . .
H58A H 0.4069 0.3235 0.5844 0.028 Uiso 1 1 calc R U . . .
H58B H 0.3099 0.3468 0.5582 0.028 Uiso 1 1 calc R U . . .
C57 C 0.46642(12) 0.39878(6) 0.50593(11) 0.0209(3) Uani 1 1 d . . . . .
H57A H 0.4231 0.4199 0.5348 0.031 Uiso 1 1 calc R U . . .
H57B H 0.4973 0.4169 0.4623 0.031 Uiso 1 1 calc R U . . .
H57C H 0.5130 0.3866 0.5446 0.031 Uiso 1 1 calc R U . . .
C56 C 0.41231(11) 0.35589(6) 0.46801(10) 0.0177(3) Uani 1 1 d . . . . .
C55 C 0.34197(13) 0.37558(7) 0.40234(12) 0.0269(4) Uani 1 1 d . . . . .
H55A H 0.3041 0.4010 0.4268 0.040 Uiso 1 1 calc R U . . .
H55B H 0.3016 0.3494 0.3837 0.040 Uiso 1 1 calc R U . . .
H55C H 0.3763 0.3886 0.3556 0.040 Uiso 1 1 calc R U . . .
C54 C 0.87254(12) 0.50922(6) 0.59914(10) 0.0203(3) Uani 1 1 d . . . . .
H54A H 0.8793 0.4922 0.6514 0.031 Uiso 1 1 calc R U . . .
H54B H 0.8440 0.5407 0.6087 0.031 Uiso 1 1 calc R U . . .
H54C H 0.9337 0.5136 0.5743 0.031 Uiso 1 1 calc R U . . .
C53 C 0.71839(11) 0.46729(6) 0.58861(10) 0.0198(3) Uani 1 1 d . . . . .
H53A H 0.7336 0.4473 0.6363 0.030 Uiso 1 1 calc R U . . .
H53B H 0.6750 0.4499 0.5529 0.030 Uiso 1 1 calc R U . . .
H53C H 0.6897 0.4973 0.6070 0.030 Uiso 1 1 calc R U . . .
C52 C 0.86418(11) 0.43177(6) 0.52042(10) 0.0176(3) Uani 1 1 d . . . . .
H52A H 0.8805 0.4155 0.5717 0.026 Uiso 1 1 calc R U . . .
H52B H 0.9209 0.4398 0.4904 0.026 Uiso 1 1 calc R U . . .
H52C H 0.8254 0.4105 0.4868 0.026 Uiso 1 1 calc R U . . .
C51 C 0.80938(11) 0.47898(5) 0.53995(9) 0.0148(3) Uani 1 1 d . . . . .
C50 C 0.54484(11) 0.56184(6) 0.25689(11) 0.0206(3) Uani 1 1 d . . . . .
H50A H 0.4863 0.5550 0.2285 0.031 Uiso 1 1 calc R U . . .
H50B H 0.5865 0.5791 0.2199 0.031 Uiso 1 1 calc R U . . .
H50C H 0.5327 0.5816 0.3054 0.031 Uiso 1 1 calc R U . . .
C49 C 0.51433(11) 0.48399(7) 0.32949(11) 0.0235(4) Uani 1 1 d . . . . .
H49A H 0.4577 0.4837 0.2961 0.035 Uiso 1 1 calc R U . . .
H49B H 0.5014 0.4991 0.3825 0.035 Uiso 1 1 calc R U . . .
H49C H 0.5356 0.4509 0.3383 0.035 Uiso 1 1 calc R U . . .
C48 C 0.62152(12) 0.48542(6) 0.20508(10) 0.0204(3) Uani 1 1 d . . . . .
H48A H 0.5675 0.4809 0.1692 0.031 Uiso 1 1 calc R U . . .
H48B H 0.6469 0.4540 0.2205 0.031 Uiso 1 1 calc R U . . .
H48C H 0.6689 0.5040 0.1761 0.031 Uiso 1 1 calc R U . . .
C47 C 0.59151(10) 0.51321(6) 0.28405(9) 0.0141(3) Uani 1 1 d . . . . .
C59 C 0.32649(13) 0.27717(7) 0.51259(12) 0.0265(4) Uani 1 1 d . . . . .
H59A H 0.2795 0.2806 0.4686 0.032 Uiso 1 1 calc R U . . .
H59B H 0.2969 0.2612 0.5600 0.032 Uiso 1 1 calc R U . . .
C62 C 0.39914(12) 0.26602(7) 0.32642(10) 0.0224(3) Uani 1 1 d . . . . .
H62A H 0.3960 0.2327 0.3073 0.034 Uiso 1 1 calc R U . . .
H62B H 0.4269 0.2861 0.2837 0.034 Uiso 1 1 calc R U . . .
H62C H 0.3365 0.2776 0.3384 0.034 Uiso 1 1 calc R U . . .
C63 C 0.55318(12) 0.24212(6) 0.39106(11) 0.0230(3) Uani 1 1 d . . . . .
H63A H 0.5413 0.2077 0.3840 0.035 Uiso 1 1 calc R U . . .
H63B H 0.5945 0.2470 0.4382 0.035 Uiso 1 1 calc R U . . .
H63C H 0.5825 0.2549 0.3415 0.035 Uiso 1 1 calc R U . . .
C61 C 0.46013(11) 0.26866(6) 0.40603(10) 0.0169(3) Uani 1 1 d . . . . .
C60 C 0.40898(12) 0.24625(6) 0.48162(11) 0.0225(3) Uani 1 1 d . . . . .
H60A H 0.3856 0.2140 0.4664 0.027 Uiso 1 1 calc R U . . .
H60B H 0.4541 0.2421 0.5269 0.027 Uiso 1 1 calc R U . . .
C5 C 0.81242(11) 0.18223(6) 0.41597(10) 0.0152(3) Uani 1 1 d . . . . .
H5 H 0.8360 0.1587 0.3795 0.018 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
N1 O4 1.2957(16) . ?
N1 C61 1.503(2) . ?
N1 C56 1.506(2) . ?
Er1 O2 2.0491(10) . ?
Er1 O3 2.1064(10) . ?
Er1 O1 2.1236(11) . ?
Er1 O4 2.2288(10) . ?
C1 O1 1.3510(18) . ?
C1 C6 1.422(2) . ?
C1 C2 1.428(2) . ?
O2 C19 1.3528(17) . ?
C2 C3 1.392(2) . ?
C2 C11 1.536(2) . ?
O3 C37 1.3540(17) . ?
C3 C4 1.397(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(2) . ?
C4 C7 1.530(2) . ?
C6 C5 1.397(2) . ?
C6 C15 1.547(2) . ?
C7 C10 1.517(3) . ?
C7 C9 1.535(2) . ?
C7 C8 1.557(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.533(2) . ?
C11 C13 1.541(2) . ?
C11 C14 1.542(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.537(2) . ?
C15 C18 1.539(2) . ?
C15 C17 1.541(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.402(2) . ?
C19 C24 1.425(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.403(2) . ?
C20 C33 1.555(2) . ?
C21 C22 1.380(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(2) . ?
C22 C25 1.536(2) . ?
C23 C24 1.393(2) . ?
C23 H23 0.9300 . ?
C24 C29 1.545(2) . ?
C35 C33 1.544(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 C33 1.537(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 C36 1.543(2) . ?
C32 C29 1.536(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 C29 1.540(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 C29 1.535(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 C25 1.529(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 C25 1.536(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 C25 1.534(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.422(2) . ?
C37 C38 1.426(2) . ?
C38 C39 1.392(2) . ?
C38 C51 1.541(2) . ?
C39 C40 1.397(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(2) . ?
C40 C43 1.535(2) . ?
C41 C42 1.399(2) . ?
C41 H41 0.9300 . ?
C42 C47 1.549(2) . ?
C43 C45 1.531(2) . ?
C43 C44 1.539(2) . ?
C43 C46 1.544(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C58 C59 1.518(3) . ?
C58 C56 1.535(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C57 C56 1.521(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 C55 1.539(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 C51 1.537(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 C51 1.538(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 C51 1.534(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C50 C47 1.542(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 C47 1.535(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 C47 1.533(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C59 C60 1.522(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C62 C61 1.535(2) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C61 1.520(2) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C61 C60 1.537(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C5 H5 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
O4 N1 C61 116.37(12) . . ?
O4 N1 C56 116.62(12) . . ?
C61 N1 C56 124.52(12) . . ?
O2 Er1 O3 108.21(4) . . ?
O2 Er1 O1 112.11(4) . . ?
O3 Er1 O1 126.36(4) . . ?
O2 Er1 O4 100.59(4) . . ?
O3 Er1 O4 101.90(4) . . ?
O1 Er1 O4 103.83(4) . . ?
O1 C1 C6 121.48(13) . . ?
O1 C1 C2 120.26(13) . . ?
C6 C1 C2 118.26(13) . . ?
C1 O1 Er1 145.87(9) . . ?
C19 O2 Er1 163.34(9) . . ?
C3 C2 C1 118.36(14) . . ?
C3 C2 C11 119.41(13) . . ?
C1 C2 C11 122.02(13) . . ?
C37 O3 Er1 147.98(9) . . ?
C2 C3 C4 123.26(14) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 116.26(14) . . ?
C5 C4 C7 123.48(14) . . ?
C3 C4 C7 120.25(14) . . ?
N1 O4 Er1 154.39(10) . . ?
C5 C6 C1 118.30(13) . . ?
C5 C6 C15 119.83(13) . . ?
C1 C6 C15 121.78(13) . . ?
C10 C7 C4 112.32(14) . . ?
C10 C7 C9 108.95(17) . . ?
C4 C7 C9 111.70(14) . . ?
C10 C7 C8 107.63(18) . . ?
C4 C7 C8 107.89(15) . . ?
C9 C7 C8 108.19(14) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 113.51(13) . . ?
C12 C11 C13 106.28(13) . . ?
C2 C11 C13 112.38(13) . . ?
C12 C11 C14 110.06(14) . . ?
C2 C11 C14 107.07(12) . . ?
C13 C11 C14 107.41(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 106.38(13) . . ?
C16 C15 C17 110.46(13) . . ?
C18 C15 C17 107.01(13) . . ?
C16 C15 C6 112.08(12) . . ?
C18 C15 C6 111.76(12) . . ?
C17 C15 C6 109.02(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C19 C20 121.84(13) . . ?
O2 C19 C24 118.37(13) . . ?
C20 C19 C24 119.74(13) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 C21 118.55(14) . . ?
C19 C20 C33 127.32(13) . . ?
C21 C20 C33 114.12(13) . . ?
C22 C21 C20 123.41(15) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C23 116.71(14) . . ?
C21 C22 C25 123.63(15) . . ?
C23 C22 C25 119.63(14) . . ?
C24 C23 C22 123.17(15) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C19 118.31(14) . . ?
C23 C24 C29 119.50(14) . . ?
C19 C24 C29 122.17(13) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C33 C36 105.46(13) . . ?
C34 C33 C35 106.20(13) . . ?
C36 C33 C35 109.06(13) . . ?
C34 C33 C20 117.06(12) . . ?
C36 C33 C20 109.92(13) . . ?
C35 C33 C20 108.86(13) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C29 C32 106.31(14) . . ?
C30 C29 C31 106.51(14) . . ?
C32 C29 C31 110.32(13) . . ?
C30 C29 C24 112.30(13) . . ?
C32 C29 C24 110.26(13) . . ?
C31 C29 C24 110.97(13) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C25 C26 107.75(16) . . ?
C28 C25 C27 109.60(18) . . ?
C26 C25 C27 107.78(15) . . ?
C28 C25 C22 109.68(15) . . ?
C26 C25 C22 112.54(14) . . ?
C27 C25 C22 109.44(14) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C42 121.50(13) . . ?
O3 C37 C38 119.69(13) . . ?
C42 C37 C38 118.77(13) . . ?
C39 C38 C37 118.45(13) . . ?
C39 C38 C51 119.77(13) . . ?
C37 C38 C51 121.78(13) . . ?
C38 C39 C40 123.28(14) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C41 C40 C39 116.07(13) . . ?
C41 C40 C43 122.67(13) . . ?
C39 C40 C43 121.21(13) . . ?
C40 C41 C42 123.87(14) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
C41 C42 C37 117.78(13) . . ?
C41 C42 C47 117.44(13) . . ?
C37 C42 C47 124.73(13) . . ?
C45 C43 C40 112.10(12) . . ?
C45 C43 C44 108.34(13) . . ?
C40 C43 C44 111.40(13) . . ?
C45 C43 C46 107.76(13) . . ?
C40 C43 C46 107.96(12) . . ?
C44 C43 C46 109.18(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C59 C58 C56 114.43(14) . . ?
C59 C58 H58A 108.7 . . ?
C56 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C56 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C56 C57 109.61(12) . . ?
N1 C56 C58 108.07(13) . . ?
C57 C56 C58 109.08(14) . . ?
N1 C56 C55 108.71(13) . . ?
C57 C56 C55 109.03(14) . . ?
C58 C56 C55 112.32(14) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C51 C54 106.42(13) . . ?
C52 C51 C53 110.64(13) . . ?
C54 C51 C53 106.48(13) . . ?
C52 C51 C38 111.03(12) . . ?
C54 C51 C38 112.18(12) . . ?
C53 C51 C38 109.95(12) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C48 C47 C49 109.41(13) . . ?
C48 C47 C50 108.17(13) . . ?
C49 C47 C50 106.00(13) . . ?
C48 C47 C42 109.38(12) . . ?
C49 C47 C42 112.68(13) . . ?
C50 C47 C42 111.06(12) . . ?
C58 C59 C60 109.20(14) . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N1 C61 C63 108.93(12) . . ?
N1 C61 C62 108.83(13) . . ?
C63 C61 C62 109.25(13) . . ?
N1 C61 C60 108.00(12) . . ?
C63 C61 C60 110.13(14) . . ?
C62 C61 C60 111.65(13) . . ?
C59 C60 C61 113.48(14) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C4 C5 C6 123.33(14) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.093


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DP_MB019_1_250K
_database_code_depnum_ccdc_archive 'CCDC 2025205'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_DP_MB019_1_250K     
;
PROBLEM: Atom C45             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This is due to the data collection near room temparture. The crystal is susceptible to decompoistion at room temperature.
;
_vrf_PLAT220_DP_MB019_1_250K     
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.2 Ratio
RESPONSE: This is due to the data collection near room temparture. The crystal is susceptible to decompoistion at room temperature.
;
_vrf_PLAT242_DP_MB019_1_250K     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C43 Check
RESPONSE: This is due to the data collection near room temparture. The crystal is susceptible to decompoistion at room temperature.
;
_vrf_PLAT971_DP_MB019_1_250K     
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Er01            2.88 eA-3
RESPONSE: This is associated with the imperfect absorption correction in these heavy metal compounds. The crystals are also air sensitive and undergo fast decomposition at room temeprature
;
_vrf_PLAT973_DP_MB019_1_250K     
;
PROBLEM: Check Calcd Positive Resid. Density on      Er01       1.81 eA-3
RESPONSE: This is associated with the imperfect absorption correction in these heavy metal compounds. The crystals are also air sensitive and undergo fast decomposition at room temeprature
;
# Added during the CSD deposition process: Tuesday 25 August 2020 09:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H95 Er O4'
_chemical_formula_weight         1023.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4504(2)
_cell_length_b                   13.8690(3)
_cell_length_c                   21.7789(5)
_cell_angle_alpha                98.439(2)
_cell_angle_beta                 99.276(2)
_cell_angle_gamma                108.951(2)
_cell_volume                     2878.61(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(1)
_cell_measurement_reflns_used    27270
_cell_measurement_theta_min      2.3930
_cell_measurement_theta_max      32.8540

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             1086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68249
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         33.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19831
_reflns_number_gt                15067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+0.8923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19831
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er01 Er 0.41762(2) 0.59467(2) 0.76348(2) 0.03360(5) Uani 1 1 d . . . . .
C1 C 0.3876(3) 0.8188(2) 0.74161(16) 0.0364(6) Uani 1 1 d . . . . .
O1 O 0.3575(2) 0.72194(17) 0.75349(11) 0.0410(5) Uani 1 1 d . . . . .
O2 O 0.3945(2) 0.48236(16) 0.68434(10) 0.0352(4) Uani 1 1 d . . . . .
C2 C 0.4583(3) 0.9082(3) 0.79152(16) 0.0412(7) Uani 1 1 d . . . . .
O3 O 0.3631(2) 0.54236(16) 0.84396(10) 0.0354(4) Uani 1 1 d . . . . .
C3 C 0.5142(4) 1.0044(3) 0.77508(18) 0.0452(7) Uani 1 1 d . . . . .
H3 H 0.5667 1.0623 0.8074 0.054 Uiso 1 1 calc R U . . .
O4 O 0.6506(2) 0.69880(18) 0.78092(12) 0.0459(5) Uani 1 1 d . . . . .
C4 C 0.4950(3) 1.0177(3) 0.71268(17) 0.0416(7) Uani 1 1 d . . . . .
C5 C 0.4074(3) 0.9318(3) 0.66643(17) 0.0404(7) Uani 1 1 d . . . . .
H5 H 0.3858 0.9405 0.6250 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4367(5) 1.1715(3) 0.6934(2) 0.0654(11) Uani 1 1 d . . . . .
H9A H 0.4702 1.2402 0.6848 0.098 Uiso 1 1 calc R U . . .
H9B H 0.4084 1.1753 0.7332 0.098 Uiso 1 1 calc R U . . .
H9C H 0.3589 1.1275 0.6599 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6793(5) 1.1996(3) 0.7466(2) 0.0665(12) Uani 1 1 d . . . . .
H8A H 0.7122 1.2657 0.7347 0.100 Uiso 1 1 calc R U . . .
H8B H 0.7508 1.1700 0.7492 0.100 Uiso 1 1 calc R U . . .
H8C H 0.6556 1.2092 0.7873 0.100 Uiso 1 1 calc R U . . .
C7 C 0.5515(4) 1.1263(3) 0.69689(19) 0.0467(8) Uani 1 1 d . . . . .
C6 C 0.3501(3) 0.8332(2) 0.67887(16) 0.0372(6) Uani 1 1 d . . . . .
C10 C 0.5939(5) 1.1191(3) 0.6327(2) 0.0621(11) Uani 1 1 d . . . . .
H10A H 0.6312 1.1878 0.6246 0.093 Uiso 1 1 calc R U . . .
H10B H 0.5141 1.0776 0.5994 0.093 Uiso 1 1 calc R U . . .
H10C H 0.6631 1.0872 0.6337 0.093 Uiso 1 1 calc R U . . .
C11 C 0.4611(4) 0.9048(3) 0.86210(18) 0.0516(9) Uani 1 1 d . . . . .
C12 C 0.5335(6) 0.8346(4) 0.8874(2) 0.0691(12) Uani 1 1 d . . . . .
H12A H 0.5329 0.8379 0.9317 0.104 Uiso 1 1 calc R U . . .
H12B H 0.6276 0.8578 0.8825 0.104 Uiso 1 1 calc R U . . .
H12C H 0.4855 0.7641 0.8641 0.104 Uiso 1 1 calc R U . . .
C13 C 0.3094(5) 0.8663(4) 0.8684(2) 0.0683(12) Uani 1 1 d . . . . .
H13A H 0.3065 0.8637 0.9120 0.102 Uiso 1 1 calc R U . . .
H13B H 0.2610 0.7979 0.8420 0.102 Uiso 1 1 calc R U . . .
H13C H 0.2658 0.9133 0.8552 0.102 Uiso 1 1 calc R U . . .
C14 C 0.5322(7) 1.0132(4) 0.9059(2) 0.0863(18) Uani 1 1 d . . . . .
H14A H 0.5269 1.0081 0.9490 0.129 Uiso 1 1 calc R U . . .
H14B H 0.4866 1.0591 0.8927 0.129 Uiso 1 1 calc R U . . .
H14C H 0.6278 1.0403 0.9034 0.129 Uiso 1 1 calc R U . . .
C15 C 0.2409(3) 0.7445(3) 0.62626(17) 0.0415(7) Uani 1 1 d . . . . .
C16 C 0.2971(4) 0.6590(3) 0.60425(18) 0.0483(8) Uani 1 1 d . . . . .
H16A H 0.2257 0.6038 0.5729 0.072 Uiso 1 1 calc R U . . .
H16B H 0.3256 0.6319 0.6400 0.072 Uiso 1 1 calc R U . . .
H16C H 0.3752 0.6880 0.5861 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1091(4) 0.6985(3) 0.6512(2) 0.0579(10) Uani 1 1 d . . . . .
H17A H 0.0403 0.6441 0.6183 0.087 Uiso 1 1 calc R U . . .
H17B H 0.0734 0.7524 0.6633 0.087 Uiso 1 1 calc R U . . .
H17C H 0.1312 0.6703 0.6875 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3633(3) 0.4018(2) 0.63442(14) 0.0317(6) Uani 1 1 d . . . . .
C18 C 0.1984(4) 0.7838(3) 0.5663(2) 0.0618(11) Uani 1 1 d . . . . .
H18A H 0.1229 0.7285 0.5369 0.093 Uiso 1 1 calc R U . . .
H18B H 0.2760 0.8055 0.5467 0.093 Uiso 1 1 calc R U . . .
H18C H 0.1699 0.8418 0.5781 0.093 Uiso 1 1 calc R U . . .
C20 C 0.2282(3) 0.3224(2) 0.61637(15) 0.0337(6) Uani 1 1 d . . . . .
C21 C 0.2003(3) 0.2416(2) 0.56485(16) 0.0381(6) Uani 1 1 d . . . . .
H21 H 0.1118 0.1908 0.5532 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2959(3) 0.2319(2) 0.52956(15) 0.0364(6) Uani 1 1 d . . . . .
C23 C 0.4266(3) 0.3090(2) 0.54815(15) 0.0352(6) Uani 1 1 d . . . . .
H23 H 0.4930 0.3041 0.5254 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4641(3) 0.3940(2) 0.59934(14) 0.0320(6) Uani 1 1 d . . . . .
C25 C 0.2562(3) 0.1382(2) 0.47378(17) 0.0425(7) Uani 1 1 d . . . . .
C26 C 0.2226(5) 0.0373(3) 0.4988(2) 0.0628(11) Uani 1 1 d . . . . .
H26A H 0.1956 -0.0213 0.4639 0.094 Uiso 1 1 calc R U . . .
H26B H 0.1479 0.0308 0.5204 0.094 Uiso 1 1 calc R U . . .
H26C H 0.3031 0.0392 0.5281 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3724(5) 0.1455(3) 0.4384(2) 0.0637(12) Uani 1 1 d . . . . .
H27A H 0.3398 0.0900 0.4012 0.096 Uiso 1 1 calc R U . . .
H27B H 0.4501 0.1398 0.4658 0.096 Uiso 1 1 calc R U . . .
H27C H 0.4005 0.2114 0.4258 0.096 Uiso 1 1 calc R U . . .
C28 C 0.1284(5) 0.1333(4) 0.4261(2) 0.0617(10) Uani 1 1 d . . . . .
H28A H 0.1062 0.0764 0.3904 0.093 Uiso 1 1 calc R U . . .
H28B H 0.1476 0.1976 0.4116 0.093 Uiso 1 1 calc R U . . .
H28C H 0.0513 0.1228 0.4463 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6125(3) 0.4748(2) 0.61498(15) 0.0344(6) Uani 1 1 d . . . . .
C30 C 0.7025(4) 0.4485(3) 0.5705(2) 0.0563(10) Uani 1 1 d . . . . .
H30A H 0.7927 0.5025 0.5816 0.084 Uiso 1 1 calc R U . . .
H30B H 0.6593 0.4436 0.5272 0.084 Uiso 1 1 calc R U . . .
H30C H 0.7118 0.3831 0.5750 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6882(3) 0.4816(3) 0.68247(17) 0.0453(7) Uani 1 1 d . . . . .
H31A H 0.7789 0.5345 0.6918 0.068 Uiso 1 1 calc R U . . .
H31B H 0.6967 0.4155 0.6857 0.068 Uiso 1 1 calc R U . . .
H31C H 0.6365 0.4989 0.7123 0.068 Uiso 1 1 calc R U . . .
C32 C 0.6074(4) 0.5817(3) 0.6072(2) 0.0497(8) Uani 1 1 d . . . . .
H32A H 0.7001 0.6318 0.6167 0.075 Uiso 1 1 calc R U . . .
H32B H 0.5562 0.6032 0.6358 0.075 Uiso 1 1 calc R U . . .
H32C H 0.5626 0.5768 0.5641 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1135(3) 0.3240(3) 0.65324(16) 0.0411(7) Uani 1 1 d . . . . .
C34 C 0.1590(4) 0.3162(3) 0.72183(18) 0.0530(9) Uani 1 1 d . . . . .
H34A H 0.0894 0.3210 0.7448 0.080 Uiso 1 1 calc R U . . .
H34B H 0.2452 0.3721 0.7416 0.080 Uiso 1 1 calc R U . . .
H34C H 0.1711 0.2505 0.7223 0.080 Uiso 1 1 calc R U . . .
C35 C 0.0766(4) 0.4212(3) 0.6494(2) 0.0564(9) Uani 1 1 d . . . . .
H35A H 0.0015 0.4189 0.6700 0.085 Uiso 1 1 calc R U . . .
H35B H 0.0493 0.4235 0.6055 0.085 Uiso 1 1 calc R U . . .
H35C H 0.1560 0.4824 0.6701 0.085 Uiso 1 1 calc R U . . .
C36 C -0.0220(4) 0.2305(4) 0.6244(2) 0.0653(12) Uani 1 1 d . . . . .
H36A H -0.0892 0.2326 0.6494 0.098 Uiso 1 1 calc R U . . .
H36B H -0.0042 0.1668 0.6243 0.098 Uiso 1 1 calc R U . . .
H36C H -0.0573 0.2336 0.5815 0.098 Uiso 1 1 calc R U . . .
C37 C 0.3011(3) 0.4622(2) 0.87056(14) 0.0322(6) Uani 1 1 d . . . . .
C38 C 0.1663(3) 0.4465(2) 0.88182(15) 0.0352(6) Uani 1 1 d . . . . .
C39 C 0.0983(3) 0.3547(3) 0.90019(16) 0.0412(7) Uani 1 1 d . . . . .
H39 H 0.0087 0.3428 0.9061 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1564(3) 0.2804(3) 0.91019(17) 0.0421(7) Uani 1 1 d . . . . .
C41 C 0.2931(3) 0.3036(2) 0.90460(16) 0.0393(7) Uani 1 1 d . . . . .
H41 H 0.3365 0.2567 0.9134 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3683(3) 0.3935(2) 0.88652(14) 0.0332(6) Uani 1 1 d . . . . .
C43 C 0.0739(4) 0.1786(3) 0.9275(2) 0.0602(10) Uani 1 1 d . . . . .
C44 C 0.0166(14) 0.2016(6) 0.9841(5) 0.205(6) Uani 1 1 d . . . . .
H44A H -0.0457 0.1378 0.9907 0.307 Uiso 1 1 calc R U . . .
H44B H -0.0326 0.2480 0.9769 0.307 Uiso 1 1 calc R U . . .
H44C H 0.0913 0.2338 1.0210 0.307 Uiso 1 1 calc R U . . .
C45 C 0.1556(8) 0.1141(7) 0.9420(7) 0.230(7) Uani 1 1 d . . . . .
H45A H 0.0973 0.0505 0.9507 0.345 Uiso 1 1 calc R U . . .
H45B H 0.2297 0.1512 0.9786 0.345 Uiso 1 1 calc R U . . .
H45C H 0.1937 0.0980 0.9062 0.345 Uiso 1 1 calc R U . . .
C46 C -0.0467(10) 0.1174(6) 0.8747(5) 0.174(5) Uani 1 1 d . . . . .
H46A H -0.0950 0.0518 0.8845 0.261 Uiso 1 1 calc R U . . .
H46B H -0.0153 0.1051 0.8362 0.261 Uiso 1 1 calc R U . . .
H46C H -0.1082 0.1555 0.8690 0.261 Uiso 1 1 calc R U . . .
C47 C 0.5238(3) 0.4182(3) 0.88755(15) 0.0370(6) Uani 1 1 d . . . . .
C48 C 0.5551(3) 0.4275(3) 0.82174(16) 0.0416(7) Uani 1 1 d . . . . .
H48A H 0.6388 0.4140 0.8192 0.062 Uiso 1 1 calc R U . . .
H48B H 0.5667 0.4966 0.8155 0.062 Uiso 1 1 calc R U . . .
H48C H 0.4795 0.3777 0.7894 0.062 Uiso 1 1 calc R U . . .
C49 C 0.6100(3) 0.5194(3) 0.93586(18) 0.0525(9) Uani 1 1 d . . . . .
H49A H 0.7056 0.5384 0.9334 0.079 Uiso 1 1 calc R U . . .
H49B H 0.6014 0.5097 0.9780 0.079 Uiso 1 1 calc R U . . .
H49C H 0.5771 0.5740 0.9266 0.079 Uiso 1 1 calc R U . . .
C50 C 0.5720(4) 0.3306(4) 0.9068(2) 0.0608(11) Uani 1 1 d . . . . .
H50A H 0.6691 0.3484 0.9075 0.091 Uiso 1 1 calc R U . . .
H50B H 0.5202 0.2663 0.8766 0.091 Uiso 1 1 calc R U . . .
H50C H 0.5567 0.3226 0.9484 0.091 Uiso 1 1 calc R U . . .
C51 C 0.0991(3) 0.5295(3) 0.87797(17) 0.0425(7) Uani 1 1 d . . . . .
C52 C 0.0744(4) 0.5512(4) 0.8111(2) 0.0574(10) Uani 1 1 d . . . . .
H52A H 0.0211 0.5960 0.8096 0.086 Uiso 1 1 calc R U . . .
H52B H 0.0246 0.4866 0.7808 0.086 Uiso 1 1 calc R U . . .
H52C H 0.1620 0.5847 0.8010 0.086 Uiso 1 1 calc R U . . .
C53 C 0.1916(4) 0.6290(3) 0.9264(2) 0.0546(9) Uani 1 1 d . . . . .
H53A H 0.1531 0.6827 0.9232 0.082 Uiso 1 1 calc R U . . .
H53B H 0.2829 0.6515 0.9180 0.082 Uiso 1 1 calc R U . . .
H53C H 0.1970 0.6155 0.9686 0.082 Uiso 1 1 calc R U . . .
C54 C -0.0438(4) 0.4953(4) 0.8951(2) 0.0673(12) Uani 1 1 d . . . . .
H54A H -0.0808 0.5502 0.8940 0.101 Uiso 1 1 calc R U . . .
H54B H -0.0342 0.4809 0.9370 0.101 Uiso 1 1 calc R U . . .
H54C H -0.1056 0.4336 0.8649 0.101 Uiso 1 1 calc R U . . .
C55 C 0.7699(4) 0.6990(3) 0.8256(2) 0.0642(11) Uani 1 1 d . . . . .
H55A H 0.7894 0.6359 0.8134 0.077 Uiso 1 1 calc R U . . .
H55B H 0.7528 0.7028 0.8682 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8893(5) 0.7934(4) 0.8234(3) 0.0919(19) Uani 1 1 d . . . . .
H56A H 0.9021 0.8516 0.8574 0.110 Uiso 1 1 calc R U . . .
H56B H 0.9746 0.7788 0.8271 0.110 Uiso 1 1 calc R U . . .
C57 C 0.8486(5) 0.8158(5) 0.7605(3) 0.0873(16) Uani 1 1 d . . . . .
H57A H 0.8739 0.7747 0.7278 0.105 Uiso 1 1 calc R U . . .
H57B H 0.8930 0.8891 0.7609 0.105 Uiso 1 1 calc R U . . .
C58 C 0.6958(4) 0.7864(3) 0.7492(2) 0.0564(9) Uani 1 1 d . . . . .
H58A H 0.6713 0.8442 0.7675 0.068 Uiso 1 1 calc R U . . .
H58B H 0.6539 0.7653 0.7040 0.068 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
Er01 O2 2.071(2) . ?
Er01 O1 2.085(2) . ?
Er01 O3 2.086(2) . ?
Er01 O4 2.327(2) . ?
C1 O1 1.351(3) . ?
C1 C2 1.419(5) . ?
C1 C6 1.421(5) . ?
O2 C19 1.352(4) . ?
C2 C3 1.397(4) . ?
C2 C11 1.541(5) . ?
O3 C37 1.354(3) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
O4 C55 1.451(5) . ?
O4 C58 1.468(4) . ?
C4 C5 1.383(5) . ?
C4 C7 1.541(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C9 C7 1.521(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C7 1.522(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C10 1.534(6) . ?
C6 C15 1.543(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.525(6) . ?
C11 C14 1.532(6) . ?
C11 C13 1.536(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.534(5) . ?
C15 C17 1.540(5) . ?
C15 C18 1.541(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C24 1.420(4) . ?
C19 C20 1.430(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.382(4) . ?
C20 C33 1.551(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(4) . ?
C22 C25 1.537(4) . ?
C23 C24 1.399(4) . ?
C23 H23 0.9300 . ?
C24 C29 1.538(4) . ?
C25 C27 1.524(5) . ?
C25 C28 1.530(5) . ?
C25 C26 1.531(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.527(5) . ?
C29 C32 1.533(5) . ?
C29 C30 1.539(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.524(5) . ?
C33 C35 1.528(5) . ?
C33 C36 1.538(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.405(4) . ?
C37 C38 1.422(4) . ?
C38 C39 1.392(4) . ?
C38 C51 1.536(4) . ?
C39 C40 1.381(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(4) . ?
C40 C43 1.534(5) . ?
C41 C42 1.391(4) . ?
C41 H41 0.9300 . ?
C42 C47 1.543(4) . ?
C43 C45 1.456(8) . ?
C43 C46 1.478(9) . ?
C43 C44 1.491(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.526(5) . ?
C47 C48 1.535(4) . ?
C47 C50 1.544(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C53 1.526(6) . ?
C51 C52 1.528(5) . ?
C51 C54 1.538(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.500(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.474(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.482(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

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 Er01 O1 120.45(9) . . ?
O2 Er01 O3 117.16(8) . . ?
O1 Er01 O3 109.42(8) . . ?
O2 Er01 O4 102.02(9) . . ?
O1 Er01 O4 91.09(9) . . ?
O3 Er01 O4 113.21(9) . . ?
O1 C1 C2 120.6(3) . . ?
O1 C1 C6 120.6(3) . . ?
C2 C1 C6 118.8(3) . . ?
C1 O1 Er01 149.2(2) . . ?
C19 O2 Er01 172.40(18) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C11 119.1(3) . . ?
C1 C2 C11 122.4(3) . . ?
C37 O3 Er01 148.8(2) . . ?
C4 C3 C2 123.1(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C55 O4 C58 108.6(3) . . ?
C55 O4 Er01 129.7(2) . . ?
C58 O4 Er01 121.4(2) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C7 121.2(3) . . ?
C3 C4 C7 121.4(3) . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C7 C8 109.9(4) . . ?
C9 C7 C10 108.9(3) . . ?
C8 C7 C10 106.9(3) . . ?
C9 C7 C4 107.8(3) . . ?
C8 C7 C4 112.1(3) . . ?
C10 C7 C4 111.3(3) . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C15 119.8(3) . . ?
C1 C6 C15 121.6(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 106.8(4) . . ?
C12 C11 C13 109.6(3) . . ?
C14 C11 C13 106.7(4) . . ?
C12 C11 C2 114.4(3) . . ?
C14 C11 C2 112.2(3) . . ?
C13 C11 C2 106.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.5(3) . . ?
C16 C15 C18 106.1(3) . . ?
C17 C15 C18 107.4(3) . . ?
C16 C15 C6 111.5(3) . . ?
C17 C15 C6 109.3(3) . . ?
C18 C15 C6 112.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C19 C24 120.7(2) . . ?
O2 C19 C20 120.5(3) . . ?
C24 C19 C20 118.8(3) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C33 119.5(3) . . ?
C19 C20 C33 121.9(3) . . ?
C20 C21 C22 124.0(3) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C23 116.5(3) . . ?
C21 C22 C25 120.3(3) . . ?
C23 C22 C25 123.2(3) . . ?
C22 C23 C24 123.6(3) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C19 118.4(3) . . ?
C23 C24 C29 118.6(3) . . ?
C19 C24 C29 122.9(3) . . ?
C27 C25 C28 107.7(3) . . ?
C27 C25 C26 108.6(3) . . ?
C28 C25 C26 109.1(3) . . ?
C27 C25 C22 112.2(3) . . ?
C28 C25 C22 109.6(3) . . ?
C26 C25 C22 109.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 110.4(3) . . ?
C31 C29 C24 111.0(2) . . ?
C32 C29 C24 109.7(3) . . ?
C31 C29 C30 106.2(3) . . ?
C32 C29 C30 106.4(3) . . ?
C24 C29 C30 113.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 112.1(3) . . ?
C34 C33 C36 106.3(3) . . ?
C35 C33 C36 105.9(3) . . ?
C34 C33 C20 110.2(3) . . ?
C35 C33 C20 110.4(3) . . ?
C36 C33 C20 111.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C42 120.5(2) . . ?
O3 C37 C38 119.9(2) . . ?
C42 C37 C38 119.6(3) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C51 120.1(3) . . ?
C37 C38 C51 122.1(3) . . ?
C40 C39 C38 123.7(3) . . ?
C40 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
C39 C40 C41 116.6(3) . . ?
C39 C40 C43 121.3(3) . . ?
C41 C40 C43 122.1(3) . . ?
C40 C41 C42 123.2(3) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C37 118.5(3) . . ?
C41 C42 C47 119.8(3) . . ?
C37 C42 C47 121.7(3) . . ?
C45 C43 C46 109.0(8) . . ?
C45 C43 C44 107.8(8) . . ?
C46 C43 C44 106.4(8) . . ?
C45 C43 C40 113.6(4) . . ?
C46 C43 C40 109.6(4) . . ?
C44 C43 C40 110.2(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 109.7(3) . . ?
C49 C47 C42 109.6(3) . . ?
C48 C47 C42 111.9(3) . . ?
C49 C47 C50 108.1(3) . . ?
C48 C47 C50 106.0(3) . . ?
C42 C47 C50 111.4(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 110.8(3) . . ?
C53 C51 C38 108.6(3) . . ?
C52 C51 C38 112.5(3) . . ?
C53 C51 C54 107.2(3) . . ?
C52 C51 C54 105.9(3) . . ?
C38 C51 C54 111.8(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 C56 106.2(4) . . ?
O4 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O4 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C57 C56 C55 104.0(4) . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C56 C57 C58 104.7(4) . . ?
C56 C57 H57A 110.8 . . ?
C58 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
C58 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
O4 C58 C57 104.4(4) . . ?
O4 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O4 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?

_refine_diff_density_max         2.641
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mb025_erttbotempo_250k_1
_database_code_depnum_ccdc_archive 'CCDC 2027595'
loop_
_audit_author_name
_audit_author_address
'Dawid Pinkowicz'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_mb025_erttbotempo_250k_1 
;
PROBLEM: Atom C28             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: The alert is related to a slightly disordered tert-butyl group of the phenolate ligand.
;
_vrf_PLAT220_mb025_erttbotempo_250k_1 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: The alert is related to a slightly disordered tert-butyl group of the phenolate ligand.
;
_vrf_PLAT230_mb025_erttbotempo_250k_1 
;
PROBLEM: Hirshfeld Test Diff for    C25      --C27      .        8.8 s.u.
RESPONSE: The alert is related to a slightly disordered tert-butyl group of the phenolate ligand.
;
_vrf_PLAT242_mb025_erttbotempo_250k_1 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C25 Check
RESPONSE: The alert is related to a slightly disordered tert-butyl group of the phenolate ligand.
;
# Added during the CSD deposition process: Sunday 06 September 2020 09:40 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H105 Er N O4'
_chemical_formula_weight         1107.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2971(2)
_cell_length_b                   27.4460(5)
_cell_length_c                   16.0132(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.190(2)
_cell_angle_gamma                90
_cell_volume                     6283.52(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    249.99(10)
_cell_measurement_reflns_used    55320
_cell_measurement_theta_min      2.5820
_cell_measurement_theta_max      30.3400

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.378
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      249.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            199852
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         33.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22878
_reflns_number_gt                14561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.8583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22878
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.69826(2) 0.36947(2) 0.36903(2) 0.02961(3) Uani 1 1 d . . . . .
C1 C 0.78930(15) 0.26844(8) 0.45237(14) 0.0326(5) Uani 1 1 d . . . . .
O1 O 0.78199(11) 0.31548(5) 0.42741(9) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.48522(13) 0.32073(7) 0.42483(12) 0.0399(5) Uani 1 1 d . . . . .
O2 O 0.71097(11) 0.36874(5) 0.24161(9) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.75386(16) 0.25337(9) 0.53100(14) 0.0356(5) Uani 1 1 d . . . . .
O3 O 0.68486(10) 0.44237(5) 0.40749(9) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.74253(17) 0.20374(9) 0.54543(15) 0.0416(6) Uani 1 1 d . . . . .
H3 H 0.7163 0.1941 0.5959 0.050 Uiso 1 1 calc R U . . .
O4 O 0.55354(11) 0.34072(6) 0.38532(10) 0.0440(4) Uani 1 1 d . . . . .
C4 C 0.76796(18) 0.16802(9) 0.48920(15) 0.0426(6) Uani 1 1 d . . . . .
C6 C 0.83183(15) 0.23268(8) 0.40048(13) 0.0335(5) Uani 1 1 d . . . . .
C5 C 0.81675(17) 0.18391(9) 0.41911(15) 0.0393(5) Uani 1 1 d . . . . .
H5 H 0.8405 0.1606 0.3828 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7425(3) 0.10165(11) 0.59628(19) 0.0665(9) Uani 1 1 d . . . . .
H9A H 0.7292 0.0676 0.6027 0.100 Uiso 1 1 calc R U . . .
H9B H 0.6953 0.1204 0.6241 0.100 Uiso 1 1 calc R U . . .
H9C H 0.8026 0.1088 0.6204 0.100 Uiso 1 1 calc R U . . .
C8 C 0.6427(4) 0.10668(17) 0.4714(3) 0.1205(19) Uani 1 1 d . . . . .
H8A H 0.6240 0.0737 0.4822 0.181 Uiso 1 1 calc R U . . .
H8B H 0.6404 0.1128 0.4124 0.181 Uiso 1 1 calc R U . . .
H8C H 0.6011 0.1286 0.4995 0.181 Uiso 1 1 calc R U . . .
C7 C 0.7434(2) 0.11462(10) 0.50372(18) 0.0580(8) Uani 1 1 d . . . . .
C10 C 0.8102(5) 0.08059(13) 0.4609(4) 0.171(3) Uani 1 1 d . . . . .
H10A H 0.7962 0.0476 0.4765 0.256 Uiso 1 1 calc R U . . .
H10B H 0.8731 0.0883 0.4775 0.256 Uiso 1 1 calc R U . . .
H10C H 0.8041 0.0841 0.4015 0.256 Uiso 1 1 calc R U . . .
C11 C 0.73680(17) 0.28996(9) 0.60234(14) 0.0394(5) Uani 1 1 d . . . . .
C12 C 0.6622(2) 0.32804(11) 0.58160(17) 0.0552(7) Uani 1 1 d . . . . .
H12A H 0.6478 0.3464 0.6309 0.083 Uiso 1 1 calc R U . . .
H12B H 0.6068 0.3120 0.5618 0.083 Uiso 1 1 calc R U . . .
H12C H 0.6853 0.3496 0.5392 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7041(2) 0.26435(11) 0.68296(16) 0.0564(7) Uani 1 1 d . . . . .
H13A H 0.6986 0.2879 0.7270 0.085 Uiso 1 1 calc R U . . .
H13B H 0.7489 0.2399 0.6987 0.085 Uiso 1 1 calc R U . . .
H13C H 0.6445 0.2493 0.6733 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8301(2) 0.31436(11) 0.62198(16) 0.0514(7) Uani 1 1 d . . . . .
H14A H 0.8219 0.3374 0.6665 0.077 Uiso 1 1 calc R U . . .
H14B H 0.8525 0.3310 0.5732 0.077 Uiso 1 1 calc R U . . .
H14C H 0.8748 0.2901 0.6387 0.077 Uiso 1 1 calc R U . . .
C15 C 0.89800(16) 0.24680(9) 0.32848(14) 0.0376(5) Uani 1 1 d . . . . .
C16 C 0.84501(18) 0.26854(9) 0.25447(15) 0.0437(6) Uani 1 1 d . . . . .
H16A H 0.8880 0.2752 0.2100 0.066 Uiso 1 1 calc R U . . .
H16B H 0.8153 0.2983 0.2713 0.066 Uiso 1 1 calc R U . . .
H16C H 0.7985 0.2458 0.2355 0.066 Uiso 1 1 calc R U . . .
C17 C 0.97198(17) 0.28272(10) 0.36153(17) 0.0478(6) Uani 1 1 d . . . . .
H17A H 1.0123 0.2924 0.3167 0.072 Uiso 1 1 calc R U . . .
H17B H 1.0083 0.2673 0.4045 0.072 Uiso 1 1 calc R U . . .
H17C H 0.9414 0.3109 0.3840 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9516(2) 0.20213(10) 0.29504(18) 0.0532(7) Uani 1 1 d . . . . .
H18A H 0.9935 0.2122 0.2517 0.080 Uiso 1 1 calc R U . . .
H18B H 0.9079 0.1789 0.2729 0.080 Uiso 1 1 calc R U . . .
H18C H 0.9867 0.1875 0.3397 0.080 Uiso 1 1 calc R U . . .
C19 C 0.73592(16) 0.37804(8) 0.16182(13) 0.0328(5) Uani 1 1 d . . . . .
C20 C 0.81811(16) 0.40307(9) 0.14248(13) 0.0370(5) Uani 1 1 d . . . . .
C21 C 0.83564(19) 0.41496(10) 0.05937(15) 0.0456(6) Uani 1 1 d . . . . .
H21 H 0.8901 0.4320 0.0471 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7773(2) 0.40297(10) -0.00501(15) 0.0479(6) Uani 1 1 d . . . . .
C23 C 0.6976(2) 0.37644(10) 0.01517(15) 0.0487(6) Uani 1 1 d . . . . .
H23 H 0.6572 0.3673 -0.0277 0.058 Uiso 1 1 calc R U . . .
C24 C 0.67540(17) 0.36296(8) 0.09665(15) 0.0387(5) Uani 1 1 d . . . . .
C25 C 0.7948(2) 0.41871(12) -0.09609(16) 0.0594(8) Uani 1 1 d . . . . .
C26 C 0.8789(3) 0.45359(18) -0.1040(2) 0.1112(16) Uani 1 1 d . . . . .
H26A H 0.8837 0.4647 -0.1607 0.167 Uiso 1 1 calc R U . . .
H26B H 0.9352 0.4367 -0.0886 0.167 Uiso 1 1 calc R U . . .
H26C H 0.8701 0.4810 -0.0677 0.167 Uiso 1 1 calc R U . . .
C27 C 0.7129(3) 0.44903(19) -0.1264(2) 0.1102(16) Uani 1 1 d . . . . .
H27A H 0.7279 0.4633 -0.1794 0.165 Uiso 1 1 calc R U . . .
H27B H 0.7002 0.4744 -0.0867 0.165 Uiso 1 1 calc R U . . .
H27C H 0.6587 0.4286 -0.1323 0.165 Uiso 1 1 calc R U . . .
C28 C 0.8110(6) 0.37583(16) -0.1490(3) 0.190(4) Uani 1 1 d . . . . .
H28A H 0.8128 0.3856 -0.2065 0.285 Uiso 1 1 calc R U . . .
H28B H 0.7612 0.3528 -0.1411 0.285 Uiso 1 1 calc R U . . .
H28C H 0.8695 0.3610 -0.1339 0.285 Uiso 1 1 calc R U . . .
C29 C 0.58579(18) 0.33363(10) 0.11251(15) 0.0436(6) Uani 1 1 d . . . . .
C30 C 0.5357(2) 0.31892(14) 0.03149(19) 0.0718(9) Uani 1 1 d . . . . .
H30A H 0.4814 0.2998 0.0447 0.108 Uiso 1 1 calc R U . . .
H30B H 0.5773 0.3001 -0.0026 0.108 Uiso 1 1 calc R U . . .
H30C H 0.5169 0.3477 0.0017 0.108 Uiso 1 1 calc R U . . .
C31 C 0.51536(19) 0.36351(10) 0.16380(19) 0.0519(7) Uani 1 1 d . . . . .
H31A H 0.4585 0.3453 0.1700 0.078 Uiso 1 1 calc R U . . .
H31B H 0.5022 0.3936 0.1355 0.078 Uiso 1 1 calc R U . . .
H31C H 0.5414 0.3703 0.2179 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6088(2) 0.28613(10) 0.15806(18) 0.0527(7) Uani 1 1 d . . . . .
H32A H 0.5525 0.2677 0.1659 0.079 Uiso 1 1 calc R U . . .
H32B H 0.6362 0.2934 0.2114 0.079 Uiso 1 1 calc R U . . .
H32C H 0.6522 0.2675 0.1254 0.079 Uiso 1 1 calc R U . . .
C33 C 0.89527(17) 0.42076(9) 0.20483(15) 0.0415(6) Uani 1 1 d . . . . .
C34 C 0.87908(18) 0.41085(10) 0.29766(15) 0.0473(6) Uani 1 1 d . . . . .
H34A H 0.9326 0.4214 0.3291 0.071 Uiso 1 1 calc R U . . .
H34B H 0.8697 0.3766 0.3061 0.071 Uiso 1 1 calc R U . . .
H34C H 0.8247 0.4283 0.3160 0.071 Uiso 1 1 calc R U . . .
C35 C 0.98812(19) 0.39552(14) 0.18265(19) 0.0664(9) Uani 1 1 d . . . . .
H35A H 1.0359 0.4056 0.2212 0.100 Uiso 1 1 calc R U . . .
H35B H 1.0060 0.4044 0.1270 0.100 Uiso 1 1 calc R U . . .
H35C H 0.9803 0.3608 0.1859 0.100 Uiso 1 1 calc R U . . .
C36 C 0.9078(2) 0.47650(11) 0.1978(2) 0.0664(9) Uani 1 1 d . . . . .
H36A H 0.9567 0.4869 0.2349 0.100 Uiso 1 1 calc R U . . .
H36B H 0.8504 0.4924 0.2125 0.100 Uiso 1 1 calc R U . . .
H36C H 0.9240 0.4848 0.1414 0.100 Uiso 1 1 calc R U . . .
C37 C 0.71421(14) 0.48925(8) 0.40268(14) 0.0308(4) Uani 1 1 d . . . . .
C38 C 0.78269(15) 0.50684(8) 0.45974(14) 0.0333(5) Uani 1 1 d . . . . .
C39 C 0.82850(16) 0.55008(8) 0.44145(15) 0.0383(5) Uani 1 1 d . . . . .
H39 H 0.8759 0.5604 0.4773 0.046 Uiso 1 1 calc R U . . .
C40 C 0.80731(16) 0.57873(8) 0.37250(15) 0.0356(5) Uani 1 1 d . . . . .
C41 C 0.73015(16) 0.56425(8) 0.32591(14) 0.0363(5) Uani 1 1 d . . . . .
H41 H 0.7106 0.5843 0.2824 0.044 Uiso 1 1 calc R U . . .
C42 C 0.68001(15) 0.52143(8) 0.34039(14) 0.0341(5) Uani 1 1 d . . . . .
C43 C 0.86975(17) 0.62188(8) 0.34746(16) 0.0399(5) Uani 1 1 d . . . . .
C44 C 0.90743(19) 0.64909(10) 0.42413(18) 0.0509(6) Uani 1 1 d . . . . .
H44A H 0.9440 0.6765 0.4063 0.076 Uiso 1 1 calc R U . . .
H44B H 0.9458 0.6275 0.4567 0.076 Uiso 1 1 calc R U . . .
H44C H 0.8560 0.6603 0.4575 0.076 Uiso 1 1 calc R U . . .
C45 C 0.81710(19) 0.65855(10) 0.29252(18) 0.0510(7) Uani 1 1 d . . . . .
H45A H 0.8578 0.6852 0.2788 0.077 Uiso 1 1 calc R U . . .
H45B H 0.7637 0.6707 0.3222 0.077 Uiso 1 1 calc R U . . .
H45C H 0.7968 0.6428 0.2421 0.077 Uiso 1 1 calc R U . . .
C46 C 0.95253(18) 0.60188(11) 0.29728(19) 0.0546(7) Uani 1 1 d . . . . .
H46A H 0.9939 0.6281 0.2830 0.082 Uiso 1 1 calc R U . . .
H46B H 0.9298 0.5867 0.2471 0.082 Uiso 1 1 calc R U . . .
H46C H 0.9857 0.5783 0.3303 0.082 Uiso 1 1 calc R U . . .
C47 C 0.59429(16) 0.51177(9) 0.28384(15) 0.0393(5) Uani 1 1 d . . . . .
C48 C 0.6256(2) 0.48606(11) 0.20404(17) 0.0560(7) Uani 1 1 d . . . . .
H48A H 0.5725 0.4811 0.1681 0.084 Uiso 1 1 calc R U . . .
H48B H 0.6527 0.4551 0.2180 0.084 Uiso 1 1 calc R U . . .
H48C H 0.6711 0.5058 0.1759 0.084 Uiso 1 1 calc R U . . .
C49 C 0.51920(19) 0.48098(13) 0.3273(2) 0.0664(9) Uani 1 1 d . . . . .
H49A H 0.4629 0.4813 0.2945 0.100 Uiso 1 1 calc R U . . .
H49B H 0.5067 0.4943 0.3815 0.100 Uiso 1 1 calc R U . . .
H49C H 0.5411 0.4481 0.3331 0.100 Uiso 1 1 calc R U . . .
C50 C 0.5462(2) 0.55973(10) 0.25902(19) 0.0572(7) Uani 1 1 d . . . . .
H50A H 0.4890 0.5527 0.2299 0.086 Uiso 1 1 calc R U . . .
H50B H 0.5868 0.5781 0.2234 0.086 Uiso 1 1 calc R U . . .
H50C H 0.5327 0.5783 0.3083 0.086 Uiso 1 1 calc R U . . .
C51 C 0.80724(17) 0.47899(9) 0.54077(15) 0.0391(5) Uani 1 1 d . . . . .
C52 C 0.86387(19) 0.43301(9) 0.52105(17) 0.0486(6) Uani 1 1 d . . . . .
H52A H 0.8821 0.4174 0.5722 0.073 Uiso 1 1 calc R U . . .
H52B H 0.9187 0.4418 0.4900 0.073 Uiso 1 1 calc R U . . .
H52C H 0.8263 0.4110 0.4885 0.073 Uiso 1 1 calc R U . . .
C53 C 0.71742(19) 0.46645(11) 0.58827(16) 0.0523(7) Uani 1 1 d . . . . .
H53A H 0.7325 0.4465 0.6357 0.078 Uiso 1 1 calc R U . . .
H53B H 0.6755 0.4490 0.5520 0.078 Uiso 1 1 calc R U . . .
H53C H 0.6879 0.4959 0.6068 0.078 Uiso 1 1 calc R U . . .
C54 C 0.8683(2) 0.50945(10) 0.60023(17) 0.0566(7) Uani 1 1 d . . . . .
H54A H 0.8770 0.4921 0.6517 0.085 Uiso 1 1 calc R U . . .
H54B H 0.8379 0.5400 0.6113 0.085 Uiso 1 1 calc R U . . .
H54C H 0.9279 0.5154 0.5749 0.085 Uiso 1 1 calc R U . . .
C55 C 0.3490(2) 0.37354(13) 0.3984(2) 0.0770(10) Uani 1 1 d . . . . .
H55A H 0.3120 0.3995 0.4210 0.115 Uiso 1 1 calc R U . . .
H55B H 0.3087 0.3475 0.3806 0.115 Uiso 1 1 calc R U . . .
H55C H 0.3840 0.3854 0.3515 0.115 Uiso 1 1 calc R U . . .
C56 C 0.41628(18) 0.35478(11) 0.46519(18) 0.0498(6) Uani 1 1 d . . . . .
C57 C 0.4682(2) 0.39715(11) 0.50433(19) 0.0588(7) Uani 1 1 d . . . . .
H57A H 0.4244 0.4186 0.5308 0.088 Uiso 1 1 calc R U . . .
H57B H 0.5016 0.4146 0.4618 0.088 Uiso 1 1 calc R U . . .
H57C H 0.5117 0.3851 0.5452 0.088 Uiso 1 1 calc R U . . .
C58 C 0.3666(2) 0.32670(13) 0.5348(2) 0.0698(9) Uani 1 1 d . . . . .
H58A H 0.4092 0.3233 0.5817 0.084 Uiso 1 1 calc R U . . .
H58B H 0.3135 0.3457 0.5536 0.084 Uiso 1 1 calc R U . . .
C59 C 0.3326(2) 0.27677(14) 0.5097(2) 0.0775(10) Uani 1 1 d . . . . .
H59A H 0.3023 0.2612 0.5568 0.093 Uiso 1 1 calc R U . . .
H59B H 0.2872 0.2797 0.4648 0.093 Uiso 1 1 calc R U . . .
C60 C 0.4142(2) 0.24627(12) 0.48112(19) 0.0648(8) Uani 1 1 d . . . . .
H60A H 0.3916 0.2141 0.4662 0.078 Uiso 1 1 calc R U . . .
H60B H 0.4578 0.2425 0.5272 0.078 Uiso 1 1 calc R U . . .
C61 C 0.46624(18) 0.26798(10) 0.40641(16) 0.0467(6) Uani 1 1 d . . . . .
C62 C 0.4091(2) 0.26444(12) 0.32622(18) 0.0614(8) Uani 1 1 d . . . . .
H62A H 0.4110 0.2316 0.3056 0.092 Uiso 1 1 calc R U . . .
H62B H 0.4347 0.2861 0.2851 0.092 Uiso 1 1 calc R U . . .
H62C H 0.3454 0.2734 0.3374 0.092 Uiso 1 1 calc R U . . .
C63 C 0.5591(2) 0.24209(11) 0.3938(2) 0.0610(8) Uani 1 1 d . . . . .
H63A H 0.5483 0.2078 0.3868 0.091 Uiso 1 1 calc R U . . .
H63B H 0.5984 0.2473 0.4417 0.091 Uiso 1 1 calc R U . . .
H63C H 0.5893 0.2548 0.3450 0.091 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 O2 2.0491(14) . ?
Er1 O3 2.1022(15) . ?
Er1 O1 2.1202(16) . ?
Er1 O4 2.2306(15) . ?
C1 O1 1.356(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.424(3) . ?
N1 O4 1.288(2) . ?
N1 C61 1.502(3) . ?
N1 C56 1.505(3) . ?
O2 C19 1.352(3) . ?
C2 C3 1.391(3) . ?
C2 C11 1.541(3) . ?
O3 C37 1.356(2) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 C7 1.525(4) . ?
C6 C5 1.388(3) . ?
C6 C15 1.543(3) . ?
C5 H5 0.9300 . ?
C9 C7 1.524(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C7 1.543(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C10 1.503(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.525(4) . ?
C11 C12 1.529(4) . ?
C11 C13 1.544(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.526(3) . ?
C15 C17 1.539(3) . ?
C15 C18 1.543(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.397(3) . ?
C19 C24 1.415(3) . ?
C20 C21 1.394(3) . ?
C20 C33 1.563(3) . ?
C21 C22 1.364(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 C25 1.542(3) . ?
C23 C24 1.394(3) . ?
C23 H23 0.9300 . ?
C24 C29 1.535(3) . ?
C25 C28 1.469(5) . ?
C25 C27 1.514(5) . ?
C25 C26 1.543(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C32 1.529(4) . ?
C29 C30 1.534(4) . ?
C29 C31 1.539(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.530(3) . ?
C33 C35 1.540(4) . ?
C33 C36 1.544(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.418(3) . ?
C37 C38 1.422(3) . ?
C38 C39 1.387(3) . ?
C38 C51 1.545(3) . ?
C39 C40 1.388(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(3) . ?
C40 C43 1.537(3) . ?
C41 C42 1.396(3) . ?
C41 H41 0.9300 . ?
C42 C47 1.544(3) . ?
C43 C45 1.533(4) . ?
C43 C44 1.533(4) . ?
C43 C46 1.534(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.528(3) . ?
C47 C49 1.535(3) . ?
C47 C50 1.537(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.533(3) . ?
C51 C53 1.534(3) . ?
C51 C54 1.537(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.526(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.515(4) . ?
C56 C58 1.532(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.508(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.508(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.532(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C63 1.520(4) . ?
C61 C62 1.523(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 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 O3 108.03(6) . . ?
O2 Er1 O1 112.35(6) . . ?
O3 Er1 O1 126.00(6) . . ?
O2 Er1 O4 101.44(6) . . ?
O3 Er1 O4 102.53(6) . . ?
O1 Er1 O4 102.93(6) . . ?
O1 C1 C2 120.8(2) . . ?
O1 C1 C6 121.15(19) . . ?
C2 C1 C6 118.1(2) . . ?
C1 O1 Er1 146.99(14) . . ?
O4 N1 C61 116.79(18) . . ?
O4 N1 C56 116.4(2) . . ?
C61 N1 C56 124.37(19) . . ?
C19 O2 Er1 164.51(14) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C11 119.7(2) . . ?
C1 C2 C11 121.7(2) . . ?
C37 O3 Er1 149.11(13) . . ?
C4 C3 C2 123.8(2) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
N1 O4 Er1 155.96(15) . . ?
C3 C4 C5 115.9(2) . . ?
C3 C4 C7 121.4(2) . . ?
C5 C4 C7 122.7(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C15 119.9(2) . . ?
C1 C6 C15 121.8(2) . . ?
C6 C5 C4 123.6(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C7 C9 107.8(3) . . ?
C10 C7 C4 112.4(3) . . ?
C9 C7 C4 112.0(2) . . ?
C10 C7 C8 110.7(4) . . ?
C9 C7 C8 106.4(3) . . ?
C4 C7 C8 107.4(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 110.7(2) . . ?
C14 C11 C2 107.4(2) . . ?
C12 C11 C2 113.4(2) . . ?
C14 C11 C13 107.1(2) . . ?
C12 C11 C13 106.3(2) . . ?
C2 C11 C13 111.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.8(2) . . ?
C16 C15 C18 106.7(2) . . ?
C17 C15 C18 106.7(2) . . ?
C16 C15 C6 111.99(19) . . ?
C17 C15 C6 109.04(19) . . ?
C18 C15 C6 111.48(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 121.8(2) . . ?
O2 C19 C24 118.6(2) . . ?
C20 C19 C24 119.5(2) . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 C33 114.1(2) . . ?
C19 C20 C33 127.14(19) . . ?
C22 C21 C20 123.6(2) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 C22 C23 116.7(2) . . ?
C21 C22 C25 123.1(3) . . ?
C23 C22 C25 120.1(3) . . ?
C22 C23 C24 123.0(2) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C19 118.2(2) . . ?
C23 C24 C29 119.1(2) . . ?
C19 C24 C29 122.7(2) . . ?
C28 C25 C27 112.3(4) . . ?
C28 C25 C22 110.3(3) . . ?
C27 C25 C22 109.3(2) . . ?
C28 C25 C26 109.0(4) . . ?
C27 C25 C26 103.6(3) . . ?
C22 C25 C26 112.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C30 106.2(2) . . ?
C32 C29 C24 110.4(2) . . ?
C30 C29 C24 112.7(2) . . ?
C32 C29 C31 109.9(2) . . ?
C30 C29 C31 106.7(2) . . ?
C24 C29 C31 110.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 106.1(2) . . ?
C34 C33 C36 105.4(2) . . ?
C35 C33 C36 109.2(2) . . ?
C34 C33 C20 117.18(19) . . ?
C35 C33 C20 108.7(2) . . ?
C36 C33 C20 110.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C42 121.7(2) . . ?
O3 C37 C38 119.90(19) . . ?
C42 C37 C38 118.4(2) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 C51 119.6(2) . . ?
C37 C38 C51 121.71(19) . . ?
C38 C39 C40 123.4(2) . . ?
C38 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C41 C40 C39 115.9(2) . . ?
C41 C40 C43 122.8(2) . . ?
C39 C40 C43 121.2(2) . . ?
C40 C41 C42 124.0(2) . . ?
C40 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C41 C42 C37 117.7(2) . . ?
C41 C42 C47 117.0(2) . . ?
C37 C42 C47 125.2(2) . . ?
C45 C43 C44 108.1(2) . . ?
C45 C43 C46 108.2(2) . . ?
C44 C43 C46 108.9(2) . . ?
C45 C43 C40 111.8(2) . . ?
C44 C43 C40 111.7(2) . . ?
C46 C43 C40 108.1(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 109.4(2) . . ?
C48 C47 C50 108.1(2) . . ?
C49 C47 C50 106.0(2) . . ?
C48 C47 C42 109.6(2) . . ?
C49 C47 C42 112.6(2) . . ?
C50 C47 C42 111.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 111.2(2) . . ?
C52 C51 C54 106.0(2) . . ?
C53 C51 C54 106.8(2) . . ?
C52 C51 C38 110.7(2) . . ?
C53 C51 C38 109.8(2) . . ?
C54 C51 C38 112.2(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C56 C57 109.5(2) . . ?
N1 C56 C55 108.7(2) . . ?
C57 C56 C55 109.8(3) . . ?
N1 C56 C58 107.8(2) . . ?
C57 C56 C58 108.2(2) . . ?
C55 C56 C58 112.8(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C56 114.3(3) . . ?
C59 C58 H58A 108.7 . . ?
C56 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C56 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 C58 109.6(3) . . ?
C60 C59 H59A 109.7 . . ?
C58 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C58 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C59 C60 C61 113.5(3) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N1 C61 C63 108.6(2) . . ?
N1 C61 C62 108.9(2) . . ?
C63 C61 C62 109.0(2) . . ?
N1 C61 C60 108.0(2) . . ?
C63 C61 C60 110.4(3) . . ?
C62 C61 C60 111.9(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.084


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
