# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 2060402'
loop_
_audit_author_name
_audit_author_address
'La complex'
;Huanghuai University
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H46 La2 N10 O14'
_chemical_formula_sum            'C46 H46 La2 N10 O14'
_chemical_formula_weight         1240.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   17.973(3)
_cell_length_b                   14.747(2)
_cell_length_c                   27.502(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.637(3)
_cell_angle_gamma                90
_cell_volume                     7224.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2764
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1767
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41713
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.528
_diffrn_reflns_theta_min         1.793
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7410
_reflns_number_total             14852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         14852
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O14, O14'}
3. Restrained distances
 O14-C46 = O14'-C46'
 1.43 with sigma of 0.02
 O14'-H14'
 0.87 with sigma of 0.01
 O14-H14
 0.87 with sigma of 0.01
 La2-H14'
 3.063243 with sigma of 0.02
 C46'-H14'
 1.923724 with sigma of 0.02
 La2-H14
 3.164955 with sigma of 0.02
 C46-H14
 1.910504 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O14 \\sim C46' \\sim C46: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 3A
Uanis(O14) = Uanis(O14')
5. Others
 Sof(O14')=Sof(H14')=Sof(C46')=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(O14)=Sof(H14)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
6.a Riding coordinates:
 O13(H13A,H13B)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B), C45(H45A,H45B)
6.c Me refined with riding coordinates:
 C46(H46A,H46B,H46C), C46'(H46D,H46E,H46F), C14(H14A,H14B,H14C), C29(H29A,H29B,
 H29C), C44(H44A,H44B,H44C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C27(H27), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C40(H40), C42(H42), N1(H1), N4(H4A), N7(H7A)
6.e Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O14 O 0.2364(4) 0.7193(5) 0.1585(3) 0.073(2) Uani 0.63(2) 1 d D U P A 1
H14 H 0.246(8) 0.740(4) 0.1302(11) 0.109 Uiso 0.63(2) 1 d D U P A 1
C46 C 0.2151(15) 0.6253(10) 0.1524(8) 0.092(4) Uani 0.63(2) 1 d D U P A 1
H46A H 0.205759 0.610722 0.117331 0.138 Uiso 0.63(2) 1 calc R U P A 1
H46B H 0.255782 0.586886 0.168290 0.138 Uiso 0.63(2) 1 calc R U P A 1
H46C H 0.169443 0.614263 0.167367 0.138 Uiso 0.63(2) 1 calc R U P A 1
O14' O 0.2364(4) 0.7193(5) 0.1585(3) 0.073(2) Uani 0.37(2) 1 d D . P A 2
H14' H 0.218(6) 0.754(3) 0.1338(9) 0.109 Uiso 0.37(2) 1 d D U P A 2
C46' C 0.267(2) 0.638(2) 0.1375(12) 0.089(5) Uani 0.37(2) 1 d D U P A 2
H46D H 0.238658 0.624966 0.105484 0.133 Uiso 0.37(2) 1 calc R U P A 2
H46E H 0.320068 0.649402 0.133385 0.133 Uiso 0.37(2) 1 calc R U P A 2
H46F H 0.264509 0.586671 0.159536 0.133 Uiso 0.37(2) 1 calc R U P A 2
C1 C 0.3308(5) 0.9785(5) 0.4317(3) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.1602(5) 0.9747(5) 0.3571(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.131153 0.965950 0.383155 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3583(6) 1.0279(8) 0.5669(3) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.335310 1.064123 0.589213 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3243(6) 1.0256(7) 0.5188(4) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.277298 1.054930 0.510126 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3571(4) 0.9821(6) 0.4841(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.4218(5) 0.9329(6) 0.5010(3) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.446341 0.897436 0.479004 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4497(5) 0.9368(7) 0.5505(4) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.493709 0.902761 0.561147 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1575(5) 0.9762(5) 0.2662(3) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.1216(4) 0.9803(6) 0.3079(3) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.0429(5) 0.9868(6) 0.3012(4) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.017999 0.988910 0.329596 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0000(5) 0.9903(6) 0.2562(4) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.0356(5) 0.9908(6) 0.2149(4) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.007117 0.998852 0.183478 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1141(5) 0.9794(5) 0.2189(4) 0.047(2) Uani 1 1 d . . . . .
C14 C -0.0857(5) 0.9936(8) 0.2519(5) 0.089(4) Uani 1 1 d . . . . .
H14A H -0.106790 0.995828 0.217169 0.134 Uiso 1 1 calc R U . . .
H14B H -0.104005 0.939238 0.267030 0.134 Uiso 1 1 calc R U . . .
H14C H -0.101084 1.047671 0.268651 0.134 Uiso 1 1 calc R U . . .
C15 C 0.1539(5) 0.9812(6) 0.1759(3) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.118297 0.998475 0.146745 0.065 Uiso 1 1 calc R U . . .
H15B H 0.193720 1.027952 0.180695 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3476(4) 0.6096(5) 0.2532(3) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.4389(5) 0.7621(5) 0.1907(3) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.468554 0.717677 0.177220 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3831(5) 0.3560(5) 0.2575(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.417119 0.313522 0.246680 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3933(4) 0.4479(5) 0.2468(3) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.431576 0.466282 0.228155 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3474(4) 0.5095(5) 0.2635(3) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.2916(5) 0.4785(6) 0.2929(4) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.259302 0.520505 0.305929 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2860(5) 0.3870(6) 0.3018(4) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.250940 0.367338 0.322523 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4175(4) 0.9324(5) 0.1962(3) 0.0266(18) Uani 1 1 d . . . . .
C24 C 0.4477(4) 0.8563(5) 0.1756(3) 0.0303(19) Uani 1 1 d . . . . .
C25 C 0.4986(4) 0.8687(6) 0.1414(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.518544 0.816351 0.127716 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5207(5) 0.9510(6) 0.1268(3) 0.042(2) Uani 1 1 d . . . . .
C27 C 0.4926(4) 1.0281(6) 0.1497(3) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.509277 1.086944 0.142116 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4430(4) 1.0191(5) 0.1820(3) 0.0286(18) Uani 1 1 d . . . . .
C29 C 0.5762(5) 0.9640(6) 0.0910(3) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.583631 1.029021 0.085942 0.082 Uiso 1 1 calc R U . . .
H29B H 0.624136 0.936072 0.104076 0.082 Uiso 1 1 calc R U . . .
H29C H 0.556874 0.935556 0.059660 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4178(4) 1.1007(5) 0.2072(3) 0.0267(19) Uani 1 1 d . . . . .
H30A H 0.438772 1.155225 0.192950 0.032 Uiso 1 1 calc R U . . .
H30B H 0.362438 1.104723 0.200242 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1010(5) 0.7517(6) 0.2799(4) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.2565(5) 0.7420(6) 0.3702(4) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.229059 0.718143 0.394487 0.055 Uiso 1 1 calc R U . . .
C33 C -0.0977(6) 0.7134(7) 0.2261(5) 0.072(4) Uani 1 1 d . . . . .
H33 H -0.124644 0.706273 0.194150 0.086 Uiso 1 1 calc R U . . .
C34 C -0.0204(6) 0.7301(7) 0.2301(5) 0.069(3) Uani 1 1 d . . . . .
H34 H 0.003881 0.734867 0.201560 0.083 Uiso 1 1 calc R U . . .
C35 C 0.0195(5) 0.7393(6) 0.2754(4) 0.048(3) Uani 1 1 d . . . . .
C36 C -0.0199(5) 0.7301(7) 0.3162(4) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.005905 0.734631 0.348565 0.072 Uiso 1 1 calc R U . . .
C37 C -0.0965(6) 0.7144(7) 0.3087(6) 0.080(4) Uani 1 1 d . . . . .
H37 H -0.123197 0.708577 0.336173 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3784(4) 0.8031(5) 0.3547(3) 0.0236(17) Uani 1 1 d . . . . .
C39 C 0.3337(5) 0.7516(5) 0.3831(3) 0.038(2) Uani 1 1 d . . . . .
C40 C 0.3676(5) 0.7081(5) 0.4258(3) 0.042(2) Uani 1 1 d . . . . .
H40 H 0.337965 0.673402 0.445074 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4448(5) 0.7158(6) 0.4399(3) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.4869(5) 0.7649(5) 0.4109(3) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.539398 0.768954 0.421118 0.050 Uiso 1 1 calc R U . . .
C43 C 0.4584(5) 0.8089(6) 0.3675(3) 0.036(2) Uani 1 1 d . . . . .
C44 C 0.4819(5) 0.6700(7) 0.4869(3) 0.062(3) Uani 1 1 d . . . . .
H44A H 0.443643 0.638358 0.502760 0.093 Uiso 1 1 calc R U . . .
H44B H 0.519355 0.626231 0.478694 0.093 Uiso 1 1 calc R U . . .
H44C H 0.506440 0.715941 0.509228 0.093 Uiso 1 1 calc R U . . .
C45 C 0.5021(4) 0.8600(5) 0.3361(3) 0.036(2) Uani 1 1 d . . . . .
H45A H 0.556147 0.851372 0.347926 0.043 Uiso 1 1 calc R U . . .
H45B H 0.492331 0.835296 0.302428 0.043 Uiso 1 1 calc R U . . .
La1 La 0.35008(3) 1.01796(3) 0.30956(2) 0.02506(13) Uani 1 1 d . . . . .
La2 La 0.27023(3) 0.80988(3) 0.23965(2) 0.02750(13) Uani 1 1 d D . . . .
N1 N 0.2564(4) 0.9801(5) 0.4182(3) 0.0428(18) Uani 1 1 d . . . . .
H1 H 0.224388 0.980644 0.439806 0.051 Uiso 1 1 calc R U . . .
N2 N 0.2327(4) 0.9809(4) 0.3677(3) 0.0362(17) Uani 1 1 d . . . . .
N3 N 0.4199(4) 0.9841(5) 0.5843(3) 0.0462(19) Uani 1 1 d . . . . .
N4 N 0.4051(4) 0.6386(4) 0.2313(2) 0.0344(17) Uani 1 1 d . . . . .
H4A H 0.442979 0.605310 0.224420 0.041 Uiso 1 1 calc R U . . .
N5 N 0.3943(3) 0.7341(4) 0.2207(2) 0.0289(16) Uani 1 1 d . . . . .
N6 N 0.3282(4) 0.3233(4) 0.2823(3) 0.0417(19) Uani 1 1 d . . . . .
N7 N 0.1408(4) 0.7468(5) 0.3251(3) 0.0440(19) Uani 1 1 d . . . . .
H7A H 0.119169 0.734520 0.351271 0.053 Uiso 1 1 calc R U . . .
N8 N 0.2185(4) 0.7626(4) 0.3282(3) 0.0364(18) Uani 1 1 d . . . . .
N9 N -0.1339(5) 0.7072(5) 0.2627(4) 0.066(3) Uani 1 1 d . . . . .
N10 N 0.3761(5) 1.1771(5) 0.3855(3) 0.047(2) Uani 1 1 d . . . . .
O1 O 0.3771(3) 0.9832(4) 0.40185(19) 0.0332(13) Uani 1 1 d . . . . .
O2 O 0.2311(3) 0.9632(3) 0.26757(19) 0.0293(13) Uani 1 1 d . . . . .
O3 O 0.1867(3) 0.8960(4) 0.1672(2) 0.0501(17) Uani 1 1 d . . . . .
O4 O 0.2945(3) 0.6552(4) 0.2650(2) 0.0461(16) Uani 1 1 d . . . . .
O5 O 0.3653(3) 0.9283(3) 0.22675(18) 0.0269(12) Uani 1 1 d . . . . .
O6 O 0.4387(3) 1.1025(3) 0.25897(18) 0.0324(13) Uani 1 1 d . . . . .
O7 O 0.1313(3) 0.7681(4) 0.2427(2) 0.0418(15) Uani 1 1 d . . . . .
O8 O 0.3481(3) 0.8511(3) 0.31517(19) 0.0285(12) Uani 1 1 d . . . . .
O9 O 0.4857(3) 0.9558(3) 0.33462(19) 0.0316(13) Uani 1 1 d . . . . .
H9 H 0.502764 0.979538 0.361579 0.047 Uiso 1 1 calc R U . . .
O10 O 0.3074(4) 1.1526(4) 0.3712(2) 0.0540(17) Uani 1 1 d . . . . .
O11 O 0.4253(3) 1.1474(4) 0.3606(2) 0.0486(16) Uani 1 1 d . . . . .
O12 O 0.3902(4) 1.2274(5) 0.4211(3) 0.073(2) Uani 1 1 d . . . . .
O13 O 0.2836(3) 1.1505(4) 0.2661(2) 0.0427(15) Uani 1 1 d . . . . .
H13A H 0.298745 1.200787 0.278943 0.051 Uiso 1 1 d R U . . .
H13B H 0.236235 1.146527 0.265243 0.051 Uiso 1 1 d 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
O14 H14 0.875(10) . ?
O14 C46 1.443(14) . ?
O14 La2 2.602(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O14' H14' 0.874(10) . ?
O14' C46' 1.470(17) . ?
O14' La2 2.602(6) . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C1 C5 1.455(11) . ?
C1 N1 1.341(10) . ?
C1 O1 1.247(9) . ?
C2 H2 0.9500 . ?
C2 C9 1.437(11) . ?
C2 N2 1.301(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(13) . ?
C3 N3 1.316(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.351(12) . ?
C5 C6 1.397(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(11) . ?
C7 H7 0.9500 . ?
C7 N3 1.330(11) . ?
C8 C9 1.390(11) . ?
C8 C13 1.427(11) . ?
C8 O2 1.332(9) . ?
C9 C10 1.405(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(12) . ?
C11 C12 1.378(13) . ?
C11 C14 1.529(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(12) . ?
C13 C15 1.461(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O3 1.422(11) . ?
C16 C20 1.503(10) . ?
C16 N4 1.334(9) . ?
C16 O4 1.245(8) . ?
C17 H17 0.9500 . ?
C17 C24 1.464(10) . ?
C17 N5 1.294(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(11) . ?
C18 N6 1.361(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.349(10) . ?
C20 C21 1.443(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(11) . ?
C22 H22 0.9500 . ?
C22 N6 1.360(10) . ?
C23 C24 1.400(10) . ?
C23 C28 1.429(10) . ?
C23 O5 1.341(8) . ?
C24 C25 1.408(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.353(11) . ?
C26 C27 1.424(11) . ?
C26 C29 1.505(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.347(10) . ?
C28 C30 1.489(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O6 1.424(8) . ?
C31 C35 1.466(11) . ?
C31 N7 1.353(11) . ?
C31 O7 1.243(10) . ?
C32 H32 0.9500 . ?
C32 C39 1.392(11) . ?
C32 N8 1.297(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(13) . ?
C33 N9 1.274(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(13) . ?
C35 C36 1.412(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(13) . ?
C37 H37 0.9500 . ?
C37 N9 1.356(14) . ?
C38 C39 1.413(10) . ?
C38 C43 1.437(10) . ?
C38 O8 1.350(8) . ?
C39 C40 1.405(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(11) . ?
C41 C42 1.378(11) . ?
C41 C44 1.529(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(11) . ?
C43 C45 1.453(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O9 1.443(9) . ?
La1 La2 3.7998(8) . ?
La1 N2 2.865(6) . ?
La1 O1 2.572(5) . ?
La1 O2 2.430(5) . ?
La1 O5 2.679(5) . ?
La1 O6 2.572(5) . ?
La1 O8 2.466(5) . ?
La1 O9 2.610(5) . ?
La1 O10 2.785(6) . ?
La1 O11 2.633(5) . ?
La1 O13 2.510(5) . ?
La2 N5 2.608(6) . ?
La2 N8 2.808(7) . ?
La2 O2 2.517(5) . ?
La2 O3 2.654(5) . ?
La2 O4 2.409(6) . ?
La2 O5 2.502(5) . ?
La2 O7 2.585(6) . ?
La2 O8 2.422(5) . ?
N1 H1 0.8800 . ?
N1 N2 1.398(9) . ?
N4 H4A 0.8800 . ?
N4 N5 1.446(8) . ?
N7 H7A 0.8800 . ?
N7 N8 1.407(8) . ?
N10 O10 1.296(9) . ?
N10 O11 1.266(8) . ?
N10 O12 1.227(9) . ?
O9 H9 0.8400 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8497 . ?

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
C46 O14 H14 108.1(19) . . ?
C46 O14 La2 128.4(10) . . ?
La2 O14 H14 122.2(18) . . ?
O14 C46 H46A 109.5 . . ?
O14 C46 H46B 109.5 . . ?
O14 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46' O14' H14' 106(2) . . ?
C46' O14' La2 134.1(13) . . ?
La2 O14' H14' 113.1(18) . . ?
O14' C46' H46D 109.5 . . ?
O14' C46' H46E 109.5 . . ?
O14' C46' H46F 109.5 . . ?
H46D C46' H46E 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
N1 C1 C5 117.0(8) . . ?
O1 C1 C5 119.5(8) . . ?
O1 C1 N1 123.0(8) . . ?
C9 C2 H2 118.3 . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C9 123.4(8) . . ?
C4 C3 H3 117.2 . . ?
N3 C3 H3 117.2 . . ?
N3 C3 C4 125.6(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C1 127.0(9) . . ?
C4 C5 C6 115.8(8) . . ?
C6 C5 C1 117.2(8) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.7(8) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 117.2 . . ?
N3 C7 C6 125.6(9) . . ?
N3 C7 H7 117.2 . . ?
C9 C8 C13 119.6(8) . . ?
O2 C8 C9 123.5(7) . . ?
O2 C8 C13 116.8(8) . . ?
C8 C9 C2 123.7(8) . . ?
C8 C9 C10 117.7(8) . . ?
C10 C9 C2 118.6(8) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 C9 123.9(9) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 118.6(9) . . ?
C10 C11 C14 120.8(10) . . ?
C12 C11 C14 120.5(10) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C15 118.2(8) . . ?
C12 C13 C8 119.7(9) . . ?
C12 C13 C15 121.7(9) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O3 C15 C13 112.2(7) . . ?
O3 C15 H15A 109.2 . . ?
O3 C15 H15B 109.2 . . ?
N4 C16 C20 114.9(6) . . ?
O4 C16 C20 117.3(7) . . ?
O4 C16 N4 127.7(7) . . ?
C24 C17 H17 117.1 . . ?
N5 C17 H17 117.1 . . ?
N5 C17 C24 125.7(7) . . ?
C19 C18 H18 117.6 . . ?
N6 C18 H18 117.6 . . ?
N6 C18 C19 124.8(8) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(8) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C16 125.4(7) . . ?
C19 C20 C21 118.7(7) . . ?
C21 C20 C16 115.8(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(8) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 118.3 . . ?
N6 C22 C21 123.3(8) . . ?
N6 C22 H22 118.3 . . ?
C24 C23 C28 116.8(7) . . ?
O5 C23 C24 124.0(7) . . ?
O5 C23 C28 119.2(7) . . ?
C23 C24 C17 125.7(7) . . ?
C23 C24 C25 119.2(7) . . ?
C25 C24 C17 114.7(7) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 C24 123.8(8) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 C27 116.7(7) . . ?
C25 C26 C29 123.7(8) . . ?
C27 C26 C29 119.5(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(8) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C30 117.9(6) . . ?
C27 C28 C23 122.2(7) . . ?
C27 C28 C30 119.7(7) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 108.5 . . ?
C28 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
O6 C30 C28 115.0(6) . . ?
O6 C30 H30A 108.5 . . ?
O6 C30 H30B 108.5 . . ?
N7 C31 C35 118.1(9) . . ?
O7 C31 C35 119.8(10) . . ?
O7 C31 N7 122.1(8) . . ?
C39 C32 H32 116.8 . . ?
N8 C32 H32 116.8 . . ?
N8 C32 C39 126.4(8) . . ?
C34 C33 H33 118.1 . . ?
N9 C33 H33 118.1 . . ?
N9 C33 C34 123.7(12) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(12) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C31 119.3(10) . . ?
C34 C35 C36 117.4(9) . . ?
C36 C35 C31 123.1(10) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(11) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.6 . . ?
N9 C37 C36 120.8(11) . . ?
N9 C37 H37 119.6 . . ?
C39 C38 C43 121.4(7) . . ?
O8 C38 C39 121.8(7) . . ?
O8 C38 C43 116.8(7) . . ?
C32 C39 C38 122.3(8) . . ?
C32 C39 C40 118.3(8) . . ?
C40 C39 C38 119.4(8) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(8) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C44 120.4(8) . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 C44 120.7(8) . . ?
C41 C42 H42 117.5 . . ?
C41 C42 C43 125.0(9) . . ?
C43 C42 H42 117.5 . . ?
C38 C43 C45 119.2(7) . . ?
C42 C43 C38 115.1(8) . . ?
C42 C43 C45 125.7(8) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 108.8 . . ?
C43 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
O9 C45 C43 113.6(6) . . ?
O9 C45 H45A 108.8 . . ?
O9 C45 H45B 108.8 . . ?
N2 La1 La2 82.62(14) . . ?
O1 La1 La2 110.34(12) . . ?
O1 La1 N2 57.83(18) . . ?
O1 La1 O5 135.52(16) . . ?
O1 La1 O6 125.52(16) . . ?
O1 La1 O9 67.80(16) . . ?
O1 La1 O10 64.67(17) . . ?
O1 La1 O11 66.55(17) . . ?
O2 La1 La2 40.67(11) . . ?
O2 La1 N2 62.27(19) . . ?
O2 La1 O1 116.22(17) . . ?
O2 La1 O5 67.34(15) . . ?
O2 La1 O6 118.26(17) . . ?
O2 La1 O8 71.25(16) . . ?
O2 La1 O9 137.81(15) . . ?
O2 La1 O10 103.33(18) . . ?
O2 La1 O11 148.37(18) . . ?
O2 La1 O13 72.50(17) . . ?
O5 La1 La2 41.04(10) . . ?
O5 La1 N2 123.13(18) . . ?
O5 La1 O10 159.62(17) . . ?
O6 La1 La2 109.70(11) . . ?
O6 La1 N2 161.74(17) . . ?
O6 La1 O5 68.81(15) . . ?
O6 La1 O9 71.87(16) . . ?
O6 La1 O10 102.97(17) . . ?
O6 La1 O11 68.05(17) . . ?
O8 La1 La2 38.57(12) . . ?
O8 La1 N2 75.91(17) . . ?
O8 La1 O1 75.04(17) . . ?
O8 La1 O5 64.20(16) . . ?
O8 La1 O6 122.18(16) . . ?
O8 La1 O9 69.76(15) . . ?
O8 La1 O10 131.75(17) . . ?
O8 La1 O11 134.46(18) . . ?
O8 La1 O13 142.84(17) . . ?
O9 La1 La2 97.28(11) . . ?
O9 La1 N2 121.13(18) . . ?
O9 La1 O5 81.58(15) . . ?
O9 La1 O10 114.38(18) . . ?
O9 La1 O11 73.65(18) . . ?
O10 La1 La2 140.17(14) . . ?
O10 La1 N2 60.87(19) . . ?
O11 La1 La2 170.93(15) . . ?
O11 La1 N2 101.82(19) . . ?
O11 La1 O5 135.03(17) . . ?
O11 La1 O10 47.31(19) . . ?
O13 La1 La2 105.31(13) . . ?
O13 La1 N2 94.30(18) . . ?
O13 La1 O1 129.84(17) . . ?
O13 La1 O5 94.34(16) . . ?
O13 La1 O6 69.83(17) . . ?
O13 La1 O9 140.20(17) . . ?
O13 La1 O10 65.31(18) . . ?
O13 La1 O11 82.39(19) . . ?
O14 La2 La1 151.38(17) . . ?
O14 La2 N5 73.6(2) . . ?
O14 La2 N8 123.3(2) . . ?
O14 La2 O3 63.7(2) . . ?
O14' La2 La1 151.38(17) . . ?
O14' La2 N5 73.6(2) . . ?
O14' La2 N8 123.3(2) . . ?
O14' La2 O3 63.7(2) . . ?
N5 La2 La1 99.89(14) . . ?
N5 La2 N8 117.2(2) . . ?
N5 La2 O3 117.95(19) . . ?
N8 La2 La1 84.73(13) . . ?
O2 La2 O14 132.8(2) . . ?
O2 La2 O14' 132.8(2) . . ?
O2 La2 La1 38.97(11) . . ?
O2 La2 N5 136.61(17) . . ?
O2 La2 N8 79.65(18) . . ?
O2 La2 O3 69.28(17) . . ?
O2 La2 O7 83.92(17) . . ?
O3 La2 La1 97.55(14) . . ?
O3 La2 N8 123.40(19) . . ?
O4 La2 O14 77.0(2) . . ?
O4 La2 O14' 77.0(2) . . ?
O4 La2 La1 125.20(14) . . ?
O4 La2 N5 61.64(18) . . ?
O4 La2 N8 65.26(19) . . ?
O4 La2 O2 144.02(18) . . ?
O4 La2 O3 137.2(2) . . ?
O4 La2 O5 126.96(16) . . ?
O4 La2 O7 84.45(18) . . ?
O4 La2 O8 85.82(18) . . ?
O5 La2 O14 108.8(2) . . ?
O5 La2 O14' 108.8(2) . . ?
O5 La2 La1 44.67(11) . . ?
O5 La2 N5 69.66(17) . . ?
O5 La2 N8 127.43(17) . . ?
O5 La2 O2 68.92(15) . . ?
O5 La2 O3 83.59(18) . . ?
O5 La2 O7 148.49(17) . . ?
O7 La2 O14 77.8(2) . . ?
O7 La2 O14' 77.8(2) . . ?
O7 La2 La1 118.54(13) . . ?
O7 La2 N5 139.44(18) . . ?
O7 La2 N8 58.63(19) . . ?
O7 La2 O3 71.70(19) . . ?
O8 La2 O14 155.0(2) . . ?
O8 La2 O14' 155.0(2) . . ?
O8 La2 La1 39.41(11) . . ?
O8 La2 N5 82.35(19) . . ?
O8 La2 N8 62.55(18) . . ?
O8 La2 O2 70.50(16) . . ?
O8 La2 O3 136.76(18) . . ?
O8 La2 O5 67.60(16) . . ?
O8 La2 O7 118.84(18) . . ?
C1 N1 H1 122.0 . . ?
C1 N1 N2 115.9(7) . . ?
N2 N1 H1 122.0 . . ?
C2 N2 La1 132.7(6) . . ?
C2 N2 N1 112.8(7) . . ?
N1 N2 La1 114.0(5) . . ?
C3 N3 C7 113.5(8) . . ?
C16 N4 H4A 125.9 . . ?
C16 N4 N5 108.1(6) . . ?
N5 N4 H4A 125.9 . . ?
C17 N5 La2 127.6(5) . . ?
C17 N5 N4 111.2(6) . . ?
N4 N5 La2 118.2(4) . . ?
C22 N6 C18 115.6(7) . . ?
C31 N7 H7A 121.8 . . ?
C31 N7 N8 116.4(7) . . ?
N8 N7 H7A 121.8 . . ?
C32 N8 La2 129.3(5) . . ?
C32 N8 N7 114.6(7) . . ?
N7 N8 La2 115.4(5) . . ?
C33 N9 C37 119.4(10) . . ?
O11 N10 O10 116.4(7) . . ?
O12 N10 O10 119.8(8) . . ?
O12 N10 O11 123.7(8) . . ?
C1 O1 La1 127.4(5) . . ?
C8 O2 La1 140.6(5) . . ?
C8 O2 La2 116.0(4) . . ?
La1 O2 La2 100.36(17) . . ?
C15 O3 La2 120.2(5) . . ?
C16 O4 La2 123.4(5) . . ?
C23 O5 La1 132.0(4) . . ?
C23 O5 La2 132.0(4) . . ?
La2 O5 La1 94.29(15) . . ?
C30 O6 La1 115.6(4) . . ?
C31 O7 La2 127.1(6) . . ?
C38 O8 La1 124.4(4) . . ?
C38 O8 La2 133.2(4) . . ?
La2 O8 La1 102.02(18) . . ?
C45 O9 La1 122.1(4) . . ?
C45 O9 H9 109.5 . . ?
La1 O9 H9 107.7 . . ?
N10 O10 La1 93.1(5) . . ?
N10 O11 La1 101.2(5) . . ?
La1 O13 H13A 112.0 . . ?
La1 O13 H13B 111.8 . . ?
H13A O13 H13B 109.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C5 C6 C7 178.3(8) . . . . ?
C1 N1 N2 C2 174.5(7) . . . . ?
C1 N1 N2 La1 -12.8(8) . . . . ?
C2 C9 C10 C11 -178.3(9) . . . . ?
C3 C4 C5 C1 -175.8(9) . . . . ?
C3 C4 C5 C6 6.6(15) . . . . ?
C4 C3 N3 C7 1.6(16) . . . . ?
C4 C5 C6 C7 -3.9(13) . . . . ?
C5 C1 N1 N2 177.1(7) . . . . ?
C5 C1 O1 La1 -163.8(6) . . . . ?
C5 C6 C7 N3 0.0(15) . . . . ?
C6 C7 N3 C3 1.3(14) . . . . ?
C8 C9 C10 C11 -0.8(13) . . . . ?
C8 C13 C15 O3 72.7(10) . . . . ?
C9 C2 N2 La1 4.6(12) . . . . ?
C9 C2 N2 N1 175.5(7) . . . . ?
C9 C8 C13 C12 2.8(12) . . . . ?
C9 C8 C13 C15 175.8(8) . . . . ?
C9 C8 O2 La1 -47.5(12) . . . . ?
C9 C8 O2 La2 107.7(7) . . . . ?
C9 C10 C11 C12 -2.4(14) . . . . ?
C9 C10 C11 C14 177.5(9) . . . . ?
C10 C11 C12 C13 5.8(14) . . . . ?
C11 C12 C13 C8 -6.1(13) . . . . ?
C11 C12 C13 C15 -178.8(8) . . . . ?
C12 C13 C15 O3 -114.5(9) . . . . ?
C13 C8 C9 C2 177.9(8) . . . . ?
C13 C8 C9 C10 0.5(12) . . . . ?
C13 C8 O2 La1 137.0(6) . . . . ?
C13 C8 O2 La2 -67.7(8) . . . . ?
C13 C15 O3 La2 -49.6(9) . . . . ?
C14 C11 C12 C13 -174.1(9) . . . . ?
C16 C20 C21 C22 176.9(8) . . . . ?
C16 N4 N5 C17 -166.6(7) . . . . ?
C16 N4 N5 La2 -4.7(8) . . . . ?
C17 C24 C25 C26 -172.7(8) . . . . ?
C18 C19 C20 C16 -176.5(8) . . . . ?
C18 C19 C20 C21 1.9(12) . . . . ?
C19 C18 N6 C22 -6.9(13) . . . . ?
C19 C20 C21 C22 -1.6(13) . . . . ?
C20 C16 N4 N5 175.9(6) . . . . ?
C20 C16 O4 La2 -168.7(5) . . . . ?
C20 C21 C22 N6 -3.2(15) . . . . ?
C21 C22 N6 C18 7.1(14) . . . . ?
C23 C24 C25 C26 0.1(13) . . . . ?
C23 C28 C30 O6 59.7(9) . . . . ?
C24 C17 N5 La2 26.0(12) . . . . ?
C24 C17 N5 N4 -174.2(7) . . . . ?
C24 C23 C28 C27 1.1(11) . . . . ?
C24 C23 C28 C30 -173.9(7) . . . . ?
C24 C23 O5 La1 137.7(6) . . . . ?
C24 C23 O5 La2 -23.2(11) . . . . ?
C24 C25 C26 C27 3.0(13) . . . . ?
C24 C25 C26 C29 178.7(8) . . . . ?
C25 C26 C27 C28 -4.0(13) . . . . ?
C26 C27 C28 C23 2.0(13) . . . . ?
C26 C27 C28 C30 176.9(7) . . . . ?
C27 C28 C30 O6 -115.4(8) . . . . ?
C28 C23 C24 C17 169.7(8) . . . . ?
C28 C23 C24 C25 -2.2(11) . . . . ?
C28 C23 O5 La1 -44.5(9) . . . . ?
C28 C23 O5 La2 154.6(5) . . . . ?
C28 C30 O6 La1 -84.7(7) . . . . ?
C29 C26 C27 C28 -179.9(8) . . . . ?
C31 C35 C36 C37 -177.0(9) . . . . ?
C31 N7 N8 C32 -168.5(8) . . . . ?
C31 N7 N8 La2 3.3(9) . . . . ?
C32 C39 C40 C41 179.8(8) . . . . ?
C33 C34 C35 C31 176.6(9) . . . . ?
C33 C34 C35 C36 0.9(14) . . . . ?
C34 C33 N9 C37 -1.9(16) . . . . ?
C34 C35 C36 C37 -1.4(14) . . . . ?
C35 C31 N7 N8 -177.6(7) . . . . ?
C35 C31 O7 La2 173.0(5) . . . . ?
C35 C36 C37 N9 0.4(15) . . . . ?
C36 C37 N9 C33 1.3(16) . . . . ?
C38 C39 C40 C41 0.0(12) . . . . ?
C38 C43 C45 O9 65.0(10) . . . . ?
C39 C32 N8 La2 10.1(14) . . . . ?
C39 C32 N8 N7 -179.4(8) . . . . ?
C39 C38 C43 C42 -3.5(11) . . . . ?
C39 C38 C43 C45 177.8(7) . . . . ?
C39 C38 O8 La1 114.1(7) . . . . ?
C39 C38 O8 La2 -57.9(9) . . . . ?
C39 C40 C41 C42 -1.4(13) . . . . ?
C39 C40 C41 C44 179.0(8) . . . . ?
C40 C41 C42 C43 0.3(13) . . . . ?
C41 C42 C43 C38 2.1(12) . . . . ?
C41 C42 C43 C45 -179.3(8) . . . . ?
C42 C43 C45 O9 -113.6(9) . . . . ?
C43 C38 C39 C32 -177.3(8) . . . . ?
C43 C38 C39 C40 2.6(12) . . . . ?
C43 C38 O8 La1 -64.2(8) . . . . ?
C43 C38 O8 La2 123.8(6) . . . . ?
C43 C45 O9 La1 -56.0(8) . . . . ?
C44 C41 C42 C43 179.9(8) . . . . ?
N1 C1 C5 C4 -32.4(14) . . . . ?
N1 C1 C5 C6 145.1(8) . . . . ?
N1 C1 O1 La1 8.7(11) . . . . ?
N2 C2 C9 C8 12.3(13) . . . . ?
N2 C2 C9 C10 -170.3(8) . . . . ?
N3 C3 C4 C5 -5.8(18) . . . . ?
N4 C16 C20 C19 -9.5(12) . . . . ?
N4 C16 C20 C21 172.1(7) . . . . ?
N4 C16 O4 La2 10.0(12) . . . . ?
N5 C17 C24 C23 9.5(14) . . . . ?
N5 C17 C24 C25 -178.3(8) . . . . ?
N6 C18 C19 C20 2.5(14) . . . . ?
N7 C31 C35 C34 -170.1(9) . . . . ?
N7 C31 C35 C36 5.4(13) . . . . ?
N7 C31 O7 La2 -5.5(12) . . . . ?
N8 C32 C39 C38 13.6(14) . . . . ?
N8 C32 C39 C40 -166.3(9) . . . . ?
N9 C33 C34 C35 0.9(16) . . . . ?
O1 C1 C5 C4 140.5(10) . . . . ?
O1 C1 C5 C6 -41.9(12) . . . . ?
O1 C1 N1 N2 4.5(12) . . . . ?
O2 C8 C9 C2 2.6(13) . . . . ?
O2 C8 C9 C10 -174.8(7) . . . . ?
O2 C8 C13 C12 178.5(7) . . . . ?
O2 C8 C13 C15 -8.5(11) . . . . ?
O4 C16 C20 C19 169.4(8) . . . . ?
O4 C16 C20 C21 -9.1(12) . . . . ?
O4 C16 N4 N5 -2.8(12) . . . . ?
O5 C23 C24 C17 -12.4(13) . . . . ?
O5 C23 C24 C25 175.7(7) . . . . ?
O5 C23 C28 C27 -176.9(7) . . . . ?
O5 C23 C28 C30 8.1(10) . . . . ?
O7 C31 C35 C34 11.4(13) . . . . ?
O7 C31 C35 C36 -173.1(8) . . . . ?
O7 C31 N7 N8 0.8(12) . . . . ?
O8 C38 C39 C32 4.5(12) . . . . ?
O8 C38 C39 C40 -175.6(7) . . . . ?
O8 C38 C43 C42 174.8(7) . . . . ?
O8 C38 C43 C45 -4.0(10) . . . . ?
O10 N10 O11 La1 -14.6(8) . . . . ?
O11 N10 O10 La1 13.6(7) . . . . ?
O12 N10 O10 La1 -167.3(7) . . . . ?
O12 N10 O11 La1 166.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.601 0.000 1471.8 0.0 ?
2 0.000 -0.338 0.500 1471.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O14      --H14      .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom. 
;
# end Validation Reply Form


####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2060405'
loop_
_audit_author_name
_audit_author_address
'Pr complexe'
;Huanghuai University
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H49 N11 O14 Pr2'
_chemical_formula_sum            'C48 H49 N11 O14 Pr2'
_chemical_formula_weight         1285.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   17.4217(14)
_cell_length_b                   14.6810(11)
_cell_length_c                   27.191(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.684(2)
_cell_angle_gamma                90
_cell_volume                     6661.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.855
_cell_measurement_theta_min      1.220
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.855
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12367
_reflns_number_total             15550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         15550
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+0.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N11-C45
 1.3 with sigma of 0.002
 O9-H9A
 0.87 with sigma of 0.01
 C45A-C46A
 2.5 with sigma of 0.002
 C48A-C46A
 2.4 with sigma of 0.002
 Pr2-H9A
 3.189366 with sigma of 0.02
 C47-H9A
 1.899329 with sigma of 0.02
 N11-C46 \\sim N11-C48
 with sigma of 0.02
 C46-N11 \\sim C46A-N11A
 with sigma of 0.02
 C48-N11 \\sim C48A-N11A
 with sigma of 0.02
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C45-O13 \\sim C45A-O13
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
 C45-N11 \\sim C45A-N11A
 with sigma of 0.02
 N11-O13 \\sim N11A-O13
 with sigma of 0.04
 C45-C48 \\sim C45A-C48A
 with sigma of 0.04
 N11A-C45A \\sim C12-C11 \\sim N11-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N11A \\sim C46A \\sim C48A \\sim C45A \\sim O13 \\sim C45 \\sim N11 \\sim C46
\\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 C46, C48, N11, C45, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46A, N11A, C48A, C45A, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C45A)=Sof(H45A)=Sof(N11A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(N11)=FVAR(1)
6.a Everything fixed:
 C48, C46
6.b Fixed occupancy and ADP/Uiso:
 C45
6.c Riding coordinates:
 C46(H46A,H46B,H46C), N1(H1A), N4(H4A), N7(H7A), O14(H14C,H14D), C48A(H48D,
 H48E,H48F)
6.d Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C47(H47A,H47B)
6.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C16(H16), C17(H17),
 C18(H18), C20(H20), C22(H22), C24(H24), C26(H26), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C39(H39), C41(H41), C45(H45), C45A(H45A)
6.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C48(H48A,H48B,
 H48C), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2317(2) -0.1337(3) 0.29345(17) 0.0363(10) Uani 1 1 d . . . . .
H1 H 0.273285 -0.092660 0.309907 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2412(3) -0.2265(3) 0.30167(19) 0.0437(11) Uani 1 1 d . . . . .
H2 H 0.289907 -0.247760 0.324612 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1189(3) -0.2562(3) 0.24836(18) 0.0380(10) Uani 1 1 d . . . . .
H3 H 0.079035 -0.299103 0.231691 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1022(2) -0.1645(3) 0.23843(16) 0.0326(9) Uani 1 1 d . . . . .
H4 H 0.051699 -0.145651 0.216650 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1601(2) -0.1015(2) 0.26070(15) 0.0266(8) Uani 1 1 d . . . . .
C6 C 0.1509(2) -0.0011(3) 0.25087(14) 0.0258(8) Uani 1 1 d . . . . .
C7 C 0.0125(2) 0.1537(3) 0.18995(15) 0.0280(8) Uani 1 1 d . . . . .
H7 H -0.029545 0.110912 0.177645 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0040(2) 0.2478(3) 0.17443(14) 0.0269(8) Uani 1 1 d . . . . .
C9 C -0.0767(2) 0.2643(3) 0.13683(16) 0.0329(9) Uani 1 1 d . . . . .
H9 H -0.108217 0.213646 0.121220 0.040 Uiso 1 1 calc R U . . .
C10 C -0.1044(2) 0.3502(3) 0.12146(16) 0.0359(10) Uani 1 1 d . . . . .
C11 C -0.0581(2) 0.4230(3) 0.14533(15) 0.0341(9) Uani 1 1 d D . . . .
H11 H -0.076850 0.483097 0.136072 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0146(2) 0.4111(2) 0.18221(14) 0.0250(8) Uani 1 1 d D . . . .
C13 C 0.0433(2) 0.3223(3) 0.19746(14) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.0608(2) 0.4904(3) 0.20922(14) 0.0278(8) Uani 1 1 d . . . . .
H14A H 0.114507 0.490760 0.203620 0.033 Uiso 1 1 calc R U . . .
H14B H 0.033029 0.547305 0.194654 0.033 Uiso 1 1 calc R U . . .
C15 C -0.1843(3) 0.3644(3) 0.0807(2) 0.0547(14) Uani 1 1 d . . . . .
H15A H -0.174534 0.384937 0.048683 0.082 Uiso 1 1 calc R U . . .
H15B H -0.215574 0.410605 0.092490 0.082 Uiso 1 1 calc R U . . .
H15C H -0.214098 0.306940 0.074585 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5416(3) 0.1046(4) 0.1684(2) 0.0605(15) Uani 1 1 d . . . . .
H16 H 0.532653 0.091685 0.132988 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6262(3) 0.1213(3) 0.2477(3) 0.0562(14) Uani 1 1 d . . . . .
H17 H 0.679330 0.120888 0.270010 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5647(3) 0.1394(4) 0.2691(2) 0.0558(13) Uani 1 1 d . . . . .
H18 H 0.575606 0.151993 0.304666 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4877(2) 0.1385(3) 0.23745(19) 0.0361(10) Uani 1 1 d . . . . .
C20 C 0.4762(3) 0.1223(3) 0.1858(2) 0.0516(13) Uani 1 1 d . . . . .
H20 H 0.423840 0.123382 0.162512 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4145(2) 0.1525(3) 0.25461(17) 0.0330(9) Uani 1 1 d . . . . .
C22 C 0.3558(3) 0.1361(3) 0.36528(17) 0.0360(9) Uani 1 1 d . . . . .
H22 H 0.406464 0.116322 0.386388 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2909(3) 0.1402(3) 0.38774(16) 0.0325(9) Uani 1 1 d . . . . .
C24 C 0.3026(3) 0.1000(3) 0.43681(17) 0.0409(11) Uani 1 1 d . . . . .
H24 H 0.353357 0.074224 0.453582 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2435(3) 0.0967(3) 0.46104(16) 0.0440(12) Uani 1 1 d . . . . .
C26 C 0.1675(3) 0.1348(3) 0.43489(16) 0.0412(11) Uani 1 1 d . . . . .
H26 H 0.125118 0.131244 0.450381 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1536(3) 0.1769(3) 0.38732(15) 0.0332(9) Uani 1 1 d . . . . .
C28 C 0.2173(2) 0.1815(3) 0.36411(14) 0.0277(8) Uani 1 1 d . . . . .
C29 C 0.0749(3) 0.2144(3) 0.35843(17) 0.0376(10) Uani 1 1 d . . . . .
H29A H 0.055830 0.181968 0.325205 0.045 Uiso 1 1 calc R U . . .
H29B H 0.035945 0.202453 0.377991 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2571(4) 0.0575(4) 0.51364(19) 0.0646(16) Uani 1 1 d . . . . .
H30A H 0.222448 0.004301 0.511861 0.097 Uiso 1 1 calc R U . . .
H30B H 0.244563 0.103431 0.536303 0.097 Uiso 1 1 calc R U . . .
H30C H 0.313327 0.039005 0.527208 0.097 Uiso 1 1 calc R U . . .
C31 C 0.3692(3) 0.2626(4) 0.57306(18) 0.0529(13) Uani 1 1 d . . . . .
H31 H 0.414951 0.233820 0.595315 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3733(3) 0.2890(3) 0.52463(17) 0.0451(11) Uani 1 1 d . . . . .
H32 H 0.420320 0.278827 0.514379 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3073(3) 0.3302(3) 0.49224(15) 0.0335(9) Uani 1 1 d . . . . .
C34 C 0.2402(3) 0.3445(4) 0.50919(17) 0.0487(12) Uani 1 1 d . . . . .
H34 H 0.193838 0.373230 0.487685 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2426(4) 0.3158(4) 0.55835(18) 0.0554(14) Uani 1 1 d . . . . .
H35 H 0.196737 0.325846 0.569916 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2991(2) 0.3563(3) 0.43804(14) 0.0300(8) Uani 1 1 d . . . . .
C37 C 0.4113(2) 0.3671(3) 0.35298(16) 0.0311(9) Uani 1 1 d . . . . .
H37 H 0.461243 0.356481 0.377917 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4114(2) 0.3774(3) 0.30020(16) 0.0291(8) Uani 1 1 d . . . . .
C39 C 0.4850(3) 0.3852(3) 0.28907(18) 0.0355(10) Uani 1 1 d . . . . .
H39 H 0.533001 0.384136 0.316659 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4903(3) 0.3944(3) 0.2400(2) 0.0398(11) Uani 1 1 d . . . . .
C41 C 0.4205(3) 0.3978(3) 0.20067(18) 0.0390(11) Uani 1 1 d . . . . .
H41 H 0.423308 0.407546 0.166677 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3458(3) 0.3875(2) 0.20885(16) 0.0320(9) Uani 1 1 d . . . . .
C43 C 0.3403(2) 0.3750(2) 0.25958(15) 0.0241(8) Uani 1 1 d . . . . .
C44 C 0.5708(3) 0.3996(4) 0.2296(2) 0.0604(16) Uani 1 1 d . . . . .
H44A H 0.564373 0.427003 0.195825 0.091 Uiso 1 1 calc R U . . .
H44B H 0.593085 0.338209 0.230346 0.091 Uiso 1 1 calc R U . . .
H44C H 0.607239 0.437152 0.256071 0.091 Uiso 1 1 calc R U . . .
C45 C 0.1500(7) 0.0453(6) 0.1345(4) 0.090 Uani 0.6792 1 d D U P A 1
H45 H 0.094222 0.045814 0.131130 0.108 Uiso 0.679(7) 1 calc R U P A 1
C47 C 0.2671(3) 0.3848(3) 0.16586(15) 0.0307(9) Uani 1 1 d D . . . .
H47A H 0.228427 0.427785 0.173660 0.037 Uiso 1 1 calc R U . . .
H47B H 0.276578 0.403795 0.133160 0.037 Uiso 1 1 calc R U . . .
C48 C 0.135770 -0.116630 0.094950 0.078 Uani 0.6792 1 d D U P A 1
H48A H 0.126486 -0.118314 0.057666 0.117 Uiso 0.679(7) 1 calc R U P A 1
H48B H 0.084484 -0.122270 0.102806 0.117 Uiso 0.679(7) 1 calc R U P A 1
H48C H 0.170912 -0.167189 0.110828 0.117 Uiso 0.679(7) 1 calc R U P A 1
C46 C 0.262020 -0.048840 0.132720 0.078 Uani 0.6792 1 d D U P A 1
H46A H 0.293220 0.007490 0.141140 0.117 Uiso 0.679(7) 1 d R U P A 1
H46B H 0.276450 -0.080570 0.104930 0.117 Uiso 0.679(7) 1 d R U P A 1
H46C H 0.273660 -0.088150 0.163100 0.117 Uiso 0.679(7) 1 d R U P A 1
N1 N 0.07889(18) 0.0293(2) 0.22880(12) 0.0264(7) Uani 1 1 d . . . . .
H1A H 0.034781 -0.005933 0.221751 0.032 Uiso 1 1 d R U . . .
N2 N 0.07953(18) 0.12351(19) 0.21910(11) 0.0220(6) Uani 1 1 d . . . . .
N11 N 0.1754(5) -0.0264(6) 0.1161(4) 0.0934(18) Uani 0.679(7) 1 d D U P A 1
N3 N 0.1859(2) -0.2877(2) 0.27919(16) 0.0417(9) Uani 1 1 d . . . . .
N4 N 0.36230(19) 0.3549(2) 0.42091(12) 0.0294(7) Uani 1 1 d . . . . .
H4A H 0.411263 0.343915 0.438329 0.035 Uiso 1 1 d R U . . .
N5 N 0.34821(19) 0.3713(2) 0.36865(12) 0.0253(7) Uani 1 1 d . . . . .
N6 N 0.3063(3) 0.2747(3) 0.59019(15) 0.0539(11) Uani 1 1 d . . . . .
N7 N 0.4212(2) 0.1462(2) 0.30499(15) 0.0372(8) Uani 1 1 d . . . . .
H7A H 0.469221 0.122734 0.331127 0.045 Uiso 1 1 d R U . . .
N8 N 0.35008(19) 0.1576(2) 0.31815(13) 0.0289(7) Uani 1 1 d . . . . .
N9 N 0.6164(2) 0.1048(3) 0.1987(2) 0.0529(12) Uani 1 1 d . . . . .
N10 N 0.1009(3) 0.4964(3) 0.41152(16) 0.0548(11) Uani 1 1 d . . . . .
O1 O 0.21479(15) 0.04597(17) 0.26358(11) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.11287(14) 0.31325(16) 0.23340(9) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.06966(15) 0.48745(17) 0.26389(10) 0.0276(6) Uani 1 1 d . . . . .
O4 O 0.35000(16) 0.1665(2) 0.22223(11) 0.0353(7) Uani 1 1 d . . . . .
O5 O 0.20486(15) 0.22908(17) 0.32073(10) 0.0262(6) Uani 1 1 d . . . . .
O6 O 0.07634(16) 0.31188(19) 0.34858(11) 0.0343(7) Uani 1 1 d . . . . .
O7 O 0.23168(17) 0.3770(2) 0.40963(10) 0.0375(7) Uani 1 1 d . . . . .
O8 O 0.26925(14) 0.35766(17) 0.26564(9) 0.0238(5) Uani 1 1 d . . . . .
O9 O 0.23490(18) 0.29557(19) 0.16074(11) 0.0349(7) Uani 1 1 d D . . . .
H9A H 0.254(2) 0.2700(13) 0.1367(10) 0.052 Uiso 1 1 d D U . . .
O10 O 0.11625(19) 0.5012(2) 0.36903(11) 0.0404(7) Uani 1 1 d . . . . .
O11 O 0.1186(4) 0.5588(3) 0.44208(18) 0.119(2) Uani 1 1 d . . . . .
O12 O 0.0678(2) 0.4244(3) 0.42279(14) 0.0565(9) Uani 1 1 d . . . . .
O13 O 0.1866(2) 0.1120(3) 0.15537(13) 0.0563(8) Uani 1 1 d D U . . .
O14 O 0.23947(16) 0.54029(18) 0.30991(12) 0.0371(7) Uani 1 1 d . . . . .
H14C H 0.226012 0.577137 0.330094 0.056 Uiso 1 1 d R U . . .
H14D H 0.290232 0.535747 0.318374 0.056 Uiso 1 1 d R U . . .
Pr1 Pr 0.18168(2) 0.39202(2) 0.31605(2) 0.02106(6) Uani 1 1 d . . . . .
Pr2 Pr 0.21825(2) 0.20057(2) 0.23698(2) 0.02236(7) Uani 1 1 d D . . . .
C45A C 0.2331(9) 0.0423(11) 0.1642(7) 0.082(2) Uani 0.321(7) 1 d D U P A 2
H45A H 0.287523 0.041248 0.184363 0.098 Uiso 0.321(7) 1 calc R U P A 2
N11A N 0.1906(10) -0.0284(9) 0.1397(7) 0.081(3) Uani 0.321(7) 1 d D U P A 2
C48A C 0.1865(16) -0.1292(11) 0.1488(9) 0.117(5) Uani 0.321(7) 1 d D U P A 2
H48D H 0.214205 -0.152327 0.183141 0.175 Uiso 0.321(7) 1 d R U P A 2
H48E H 0.219585 -0.140227 0.125721 0.175 Uiso 0.321(7) 1 d R U P A 2
H48F H 0.135025 -0.160587 0.135661 0.175 Uiso 0.321(7) 1 d R U P A 2
C46A C 0.1193(10) -0.0115(12) 0.0911(5) 0.078(4) Uani 0.321(7) 1 d D U P A 2
H46D H 0.108949 0.054033 0.086851 0.117 Uiso 0.321(7) 1 calc R U P A 2
H46E H 0.071494 -0.042409 0.094931 0.117 Uiso 0.321(7) 1 calc R U P A 2
H46F H 0.132548 -0.035529 0.060929 0.117 Uiso 0.321(7) 1 calc R U P A 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
C1 H1 0.9500 . ?
C1 C2 1.383(6) . ?
C1 C5 1.390(5) . ?
C2 H2 0.9500 . ?
C2 N3 1.331(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(6) . ?
C3 N3 1.310(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 C6 1.499(5) . ?
C6 N1 1.304(5) . ?
C6 O1 1.271(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.448(5) . ?
C7 N2 1.288(5) . ?
C8 C9 1.401(5) . ?
C8 C13 1.404(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C10 C11 1.383(6) . ?
C10 C15 1.524(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 C13 1.415(5) . ?
C12 C14 1.484(5) . ?
C13 O2 1.327(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O3 1.450(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C20 1.376(6) . ?
C16 N9 1.327(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C17 N9 1.317(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(6) . ?
C19 C20 1.381(7) . ?
C19 C21 1.492(5) . ?
C20 H20 0.9500 . ?
C21 N7 1.344(5) . ?
C21 O4 1.230(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.432(6) . ?
C22 N8 1.296(5) . ?
C23 C24 1.419(6) . ?
C23 C28 1.397(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C25 C26 1.426(7) . ?
C25 C30 1.496(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C27 C28 1.427(6) . ?
C27 C29 1.477(6) . ?
C28 O5 1.334(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 O6 1.458(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.394(6) . ?
C31 N6 1.320(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(6) . ?
C33 C34 1.389(6) . ?
C33 C36 1.489(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 N6 1.340(7) . ?
C36 N4 1.313(5) . ?
C36 O7 1.244(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.443(6) . ?
C37 N5 1.289(5) . ?
C38 C39 1.405(5) . ?
C38 C43 1.403(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(6) . ?
C40 C41 1.369(7) . ?
C40 C44 1.509(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(6) . ?
C42 C43 1.422(5) . ?
C42 C47 1.525(6) . ?
C43 O8 1.319(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 N11 1.297(2) . ?
C45 O13 1.217(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O9 1.416(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 N11 1.527(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9799 . ?
C46 H46C 0.9800 . ?
C46 N11 1.483(9) . ?
N1 H1A 0.9002 . ?
N1 N2 1.409(4) . ?
N2 Pr2 2.585(3) . ?
N4 H4A 0.8638 . ?
N4 N5 1.392(4) . ?
N5 Pr1 2.859(3) . ?
N7 H7A 0.9906 . ?
N7 N8 1.396(4) . ?
N8 Pr2 2.763(3) . ?
N10 O10 1.261(5) . ?
N10 O11 1.216(6) . ?
N10 O12 1.282(5) . ?
O1 Pr2 2.388(3) . ?
O2 Pr1 2.506(2) . ?
O2 Pr2 2.452(2) . ?
O3 Pr1 2.489(3) . ?
O4 Pr2 2.492(3) . ?
O5 Pr1 2.423(3) . ?
O5 Pr2 2.392(2) . ?
O6 Pr1 2.543(3) . ?
O7 Pr1 2.452(3) . ?
O8 Pr1 2.380(2) . ?
O8 Pr2 2.514(3) . ?
O9 H9A 0.892(9) . ?
O9 Pr2 2.583(3) . ?
O10 Pr1 2.624(3) . ?
O13 Pr2 2.493(4) . ?
O13 C45A 1.283(15) . ?
O14 H14C 0.8501 . ?
O14 H14D 0.8501 . ?
O14 Pr1 2.424(3) . ?
Pr1 Pr2 3.7034(3) . ?
C45A H45A 0.9500 . ?
C45A N11A 1.336(13) . ?
N11A C48A 1.505(13) . ?
N11A C46A 1.551(13) . ?
C48A H48D 0.9801 . ?
C48A H48E 0.9802 . ?
C48A H48F 0.9802 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.6 . . ?
C2 C1 C5 118.8(4) . . ?
C5 C1 H1 120.6 . . ?
C1 C2 H2 118.2 . . ?
N3 C2 C1 123.6(4) . . ?
N3 C2 H2 118.2 . . ?
C4 C3 H3 117.8 . . ?
N3 C3 H3 117.8 . . ?
N3 C3 C4 124.4(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C1 C5 C6 118.6(3) . . ?
C4 C5 C1 117.6(4) . . ?
C4 C5 C6 123.8(4) . . ?
N1 C6 C5 117.3(3) . . ?
O1 C6 C5 116.4(3) . . ?
O1 C6 N1 126.2(3) . . ?
C8 C7 H7 117.4 . . ?
N2 C7 H7 117.4 . . ?
N2 C7 C8 125.3(3) . . ?
C9 C8 C7 116.1(3) . . ?
C9 C8 C13 118.8(4) . . ?
C13 C8 C7 124.8(3) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 117.3(4) . . ?
C9 C10 C15 121.1(4) . . ?
C11 C10 C15 121.6(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C14 120.9(3) . . ?
C13 C12 C14 118.8(3) . . ?
C8 C13 C12 118.3(3) . . ?
O2 C13 C8 123.1(3) . . ?
O2 C13 C12 118.6(3) . . ?
C12 C14 H14A 109.3 . . ?
C12 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
O3 C14 C12 111.5(3) . . ?
O3 C14 H14A 109.3 . . ?
O3 C14 H14B 109.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 H16 118.4 . . ?
N9 C16 H16 118.4 . . ?
N9 C16 C20 123.2(6) . . ?
C18 C17 H17 117.7 . . ?
N9 C17 H17 117.7 . . ?
N9 C17 C18 124.7(5) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 C20 118.0(4) . . ?
C18 C19 C21 125.0(5) . . ?
C20 C19 C21 117.0(4) . . ?
C16 C20 C19 119.3(5) . . ?
C16 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N7 C21 C19 118.5(4) . . ?
O4 C21 C19 119.1(4) . . ?
O4 C21 N7 122.4(4) . . ?
C23 C22 H22 117.8 . . ?
N8 C22 H22 117.8 . . ?
N8 C22 C23 124.5(4) . . ?
C24 C23 C22 117.8(4) . . ?
C28 C23 C22 123.7(4) . . ?
C28 C23 C24 118.5(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(4) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C30 122.5(5) . . ?
C26 C25 C30 119.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C29 123.2(4) . . ?
C28 C27 C29 117.9(3) . . ?
C23 C28 C27 120.3(4) . . ?
O5 C28 C23 121.9(4) . . ?
O5 C28 C27 117.8(3) . . ?
C27 C29 H29A 108.8 . . ?
C27 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O6 C29 C27 113.6(3) . . ?
O6 C29 H29A 108.8 . . ?
O6 C29 H29B 108.8 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 117.7 . . ?
N6 C31 H31 117.7 . . ?
N6 C31 C32 124.6(5) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 117.9(5) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 C36 125.0(4) . . ?
C34 C33 C36 116.0(4) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.5(5) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 118.4 . . ?
N6 C35 C34 123.2(5) . . ?
N6 C35 H35 118.4 . . ?
N4 C36 C33 119.7(4) . . ?
O7 C36 C33 118.9(4) . . ?
O7 C36 N4 121.4(4) . . ?
C38 C37 H37 117.7 . . ?
N5 C37 H37 117.7 . . ?
N5 C37 C38 124.6(4) . . ?
C39 C38 C37 119.0(4) . . ?
C43 C38 C37 121.8(3) . . ?
C43 C38 C39 119.1(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C44 120.8(5) . . ?
C41 C40 C39 118.1(4) . . ?
C41 C40 C44 121.1(5) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(4) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 C47 123.8(4) . . ?
C43 C42 C47 116.4(4) . . ?
C38 C43 C42 118.1(3) . . ?
O8 C43 C38 123.6(3) . . ?
O8 C43 C42 118.2(4) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 H45 115.0 . . ?
O13 C45 H45 115.0 . . ?
O13 C45 N11 130.0(10) . . ?
C42 C47 H47A 109.6 . . ?
C42 C47 H47B 109.6 . . ?
H47A C47 H47B 108.2 . . ?
O9 C47 C42 110.1(3) . . ?
O9 C47 H47A 109.6 . . ?
O9 C47 H47B 109.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11 C48 H48A 109.5 . . ?
N11 C48 H48B 109.5 . . ?
N11 C48 H48C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C46 H46A 109.4 . . ?
N11 C46 H46B 109.5 . . ?
N11 C46 H46C 109.5 . . ?
C6 N1 H1A 123.4 . . ?
C6 N1 N2 111.3(3) . . ?
N2 N1 H1A 125.2 . . ?
C7 N2 N1 113.5(3) . . ?
C7 N2 Pr2 126.8(2) . . ?
N1 N2 Pr2 116.8(2) . . ?
C45 N11 C48 133.0(9) . . ?
C45 N11 C46 119.5(8) . . ?
C46 N11 C48 103.5(5) . . ?
C3 N3 C2 116.8(4) . . ?
C36 N4 H4A 127.2 . . ?
C36 N4 N5 116.1(3) . . ?
N5 N4 H4A 116.7 . . ?
C37 N5 N4 114.3(3) . . ?
C37 N5 Pr1 132.7(3) . . ?
N4 N5 Pr1 112.7(2) . . ?
C31 N6 C35 116.8(4) . . ?
C21 N7 H7A 124.3 . . ?
C21 N7 N8 115.4(3) . . ?
N8 N7 H7A 119.1 . . ?
C22 N8 N7 113.8(3) . . ?
C22 N8 Pr2 131.0(3) . . ?
N7 N8 Pr2 114.7(2) . . ?
C17 N9 C16 116.6(4) . . ?
O10 N10 O12 119.6(4) . . ?
O11 N10 O10 120.3(5) . . ?
O11 N10 O12 120.0(4) . . ?
C6 O1 Pr2 122.0(2) . . ?
C13 O2 Pr1 135.6(2) . . ?
C13 O2 Pr2 127.7(2) . . ?
Pr2 O2 Pr1 96.65(8) . . ?
C14 O3 Pr1 115.8(2) . . ?
C21 O4 Pr2 127.8(3) . . ?
C28 O5 Pr1 123.1(2) . . ?
C28 O5 Pr2 135.6(2) . . ?
Pr2 O5 Pr1 100.54(9) . . ?
C29 O6 Pr1 124.8(2) . . ?
C36 O7 Pr1 131.1(3) . . ?
C43 O8 Pr1 144.2(2) . . ?
C43 O8 Pr2 113.5(2) . . ?
Pr1 O8 Pr2 98.34(8) . . ?
C47 O9 H9A 104.1(15) . . ?
C47 O9 Pr2 123.6(2) . . ?
Pr2 O9 H9A 120.6(15) . . ?
N10 O10 Pr1 135.1(3) . . ?
C45 O13 Pr2 142.0(6) . . ?
C45A O13 Pr2 106.4(7) . . ?
H14C O14 H14D 109.5 . . ?
Pr1 O14 H14C 109.3 . . ?
Pr1 O14 H14D 109.4 . . ?
N5 Pr1 Pr2 83.72(6) . . ?
O2 Pr1 N5 123.72(8) . . ?
O2 Pr1 O6 83.75(9) . . ?
O2 Pr1 O10 127.08(9) . . ?
O2 Pr1 Pr2 41.13(5) . . ?
O3 Pr1 N5 149.56(9) . . ?
O3 Pr1 O2 69.74(8) . . ?
O3 Pr1 O6 86.13(9) . . ?
O3 Pr1 O10 64.90(8) . . ?
O3 Pr1 Pr2 109.51(6) . . ?
O5 Pr1 N5 74.86(9) . . ?
O5 Pr1 O2 67.73(8) . . ?
O5 Pr1 O3 132.63(9) . . ?
O5 Pr1 O6 69.57(9) . . ?
O5 Pr1 O7 81.52(9) . . ?
O5 Pr1 O10 131.78(9) . . ?
O5 Pr1 O14 145.47(9) . . ?
O5 Pr1 Pr2 39.42(6) . . ?
O6 Pr1 N5 120.45(9) . . ?
O6 Pr1 O10 67.74(10) . . ?
O6 Pr1 Pr2 96.45(6) . . ?
O7 Pr1 N5 57.59(9) . . ?
O7 Pr1 O2 145.63(9) . . ?
O7 Pr1 O3 128.97(9) . . ?
O7 Pr1 O6 70.99(9) . . ?
O7 Pr1 O10 64.28(9) . . ?
O7 Pr1 Pr2 117.73(7) . . ?
O8 Pr1 N5 62.56(8) . . ?
O8 Pr1 O2 66.81(8) . . ?
O8 Pr1 O3 108.58(8) . . ?
O8 Pr1 O5 72.32(8) . . ?
O8 Pr1 O6 138.45(9) . . ?
O8 Pr1 O7 118.90(9) . . ?
O8 Pr1 O10 153.78(9) . . ?
O8 Pr1 O14 78.64(9) . . ?
O8 Pr1 Pr2 42.19(6) . . ?
O10 Pr1 N5 109.19(9) . . ?
O10 Pr1 Pr2 163.04(7) . . ?
O14 Pr1 N5 75.41(9) . . ?
O14 Pr1 O2 117.00(9) . . ?
O14 Pr1 O3 74.25(9) . . ?
O14 Pr1 O6 142.65(9) . . ?
O14 Pr1 O7 96.96(10) . . ?
O14 Pr1 O10 75.15(10) . . ?
O14 Pr1 Pr2 119.84(7) . . ?
N2 Pr2 N8 124.61(9) . . ?
N2 Pr2 Pr1 97.70(7) . . ?
N8 Pr2 Pr1 87.23(7) . . ?
O1 Pr2 N2 62.45(9) . . ?
O1 Pr2 N8 68.18(9) . . ?
O1 Pr2 O2 124.71(9) . . ?
O1 Pr2 O4 87.86(9) . . ?
O1 Pr2 O5 81.96(9) . . ?
O1 Pr2 O8 144.64(9) . . ?
O1 Pr2 O9 140.77(9) . . ?
O1 Pr2 O13 75.84(11) . . ?
O1 Pr2 Pr1 121.47(7) . . ?
O2 Pr2 N2 68.83(9) . . ?
O2 Pr2 N8 128.82(9) . . ?
O2 Pr2 O4 147.43(9) . . ?
O2 Pr2 O8 65.63(8) . . ?
O2 Pr2 O9 81.91(9) . . ?
O2 Pr2 O13 110.18(11) . . ?
O2 Pr2 Pr1 42.22(6) . . ?
O4 Pr2 N2 137.45(9) . . ?
O4 Pr2 N8 59.33(10) . . ?
O4 Pr2 O8 88.50(9) . . ?
O4 Pr2 O9 70.01(9) . . ?
O4 Pr2 O13 74.37(10) . . ?
O4 Pr2 Pr1 124.45(7) . . ?
O5 Pr2 N2 85.08(9) . . ?
O5 Pr2 N8 64.23(9) . . ?
O5 Pr2 O2 69.09(8) . . ?
O5 Pr2 O4 122.31(9) . . ?
O5 Pr2 O8 70.53(8) . . ?
O5 Pr2 O9 137.20(9) . . ?
O5 Pr2 O13 151.83(10) . . ?
O5 Pr2 Pr1 40.04(6) . . ?
O8 Pr2 N2 133.48(8) . . ?
O8 Pr2 N8 79.82(9) . . ?
O8 Pr2 O9 69.04(8) . . ?
O8 Pr2 Pr1 39.47(5) . . ?
O9 Pr2 N2 113.56(9) . . ?
O9 Pr2 N8 120.36(9) . . ?
O9 Pr2 Pr1 97.69(6) . . ?
O13 Pr2 N2 69.42(10) . . ?
O13 Pr2 N8 120.82(11) . . ?
O13 Pr2 O8 136.27(10) . . ?
O13 Pr2 O9 67.32(10) . . ?
O13 Pr2 Pr1 151.84(9) . . ?
O13 C45A H45A 126.4 . . ?
O13 C45A N11A 107.3(11) . . ?
N11A C45A H45A 126.4 . . ?
C45A N11A C48A 136.7(14) . . ?
C45A N11A C46A 119.6(10) . . ?
C48A N11A C46A 103.5(9) . . ?
N11A C48A H48D 117.6 . . ?
N11A C48A H48E 89.6 . . ?
N11A C48A H48F 119.0 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.4 . . ?
N11A C46A H46D 109.5 . . ?
N11A C46A H46E 109.5 . . ?
N11A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N3 C3 -1.0(7) . . . . ?
C1 C5 C6 N1 -166.5(4) . . . . ?
C1 C5 C6 O1 15.5(5) . . . . ?
C2 C1 C5 C4 0.4(6) . . . . ?
C2 C1 C5 C6 -178.5(4) . . . . ?
C3 C4 C5 C1 -2.0(6) . . . . ?
C3 C4 C5 C6 176.8(4) . . . . ?
C4 C3 N3 C2 -0.8(7) . . . . ?
C4 C5 C6 N1 14.7(6) . . . . ?
C4 C5 C6 O1 -163.3(4) . . . . ?
C5 C1 C2 N3 1.2(7) . . . . ?
C5 C6 N1 N2 -176.5(3) . . . . ?
C5 C6 O1 Pr2 167.8(2) . . . . ?
C6 N1 N2 C7 169.1(3) . . . . ?
C6 N1 N2 Pr2 6.9(4) . . . . ?
C7 C8 C9 C10 173.8(4) . . . . ?
C7 C8 C13 C12 -172.6(3) . . . . ?
C7 C8 C13 O2 6.2(6) . . . . ?
C8 C7 N2 N1 179.0(3) . . . . ?
C8 C7 N2 Pr2 -20.8(5) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C15 -179.5(4) . . . . ?
C8 C13 O2 Pr1 -138.3(3) . . . . ?
C8 C13 O2 Pr2 40.5(5) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C9 C8 C13 O2 179.9(3) . . . . ?
C9 C10 C11 C12 1.9(6) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
C10 C11 C12 C14 -176.6(4) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C11 C12 C13 O2 -179.2(3) . . . . ?
C11 C12 C14 O3 117.1(4) . . . . ?
C12 C13 O2 Pr1 40.5(5) . . . . ?
C12 C13 O2 Pr2 -140.7(3) . . . . ?
C12 C14 O3 Pr1 83.5(3) . . . . ?
C13 C8 C9 C10 -0.5(6) . . . . ?
C13 C12 C14 O3 -58.3(4) . . . . ?
C14 C12 C13 C8 175.1(3) . . . . ?
C14 C12 C13 O2 -3.8(5) . . . . ?
C15 C10 C11 C12 -179.7(4) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C17 C18 C19 C21 177.2(4) . . . . ?
C18 C17 N9 C16 -0.8(8) . . . . ?
C18 C19 C20 C16 2.3(7) . . . . ?
C18 C19 C21 N7 -15.1(6) . . . . ?
C18 C19 C21 O4 167.1(4) . . . . ?
C19 C21 N7 N8 -178.4(3) . . . . ?
C19 C21 O4 Pr2 -176.5(2) . . . . ?
C20 C16 N9 C17 1.2(8) . . . . ?
C20 C19 C21 N7 164.0(4) . . . . ?
C20 C19 C21 O4 -13.9(6) . . . . ?
C21 C19 C20 C16 -176.9(4) . . . . ?
C21 N7 N8 C22 169.0(4) . . . . ?
C21 N7 N8 Pr2 -3.7(4) . . . . ?
C22 C23 C24 C25 -177.4(4) . . . . ?
C22 C23 C28 C27 175.4(4) . . . . ?
C22 C23 C28 O5 -7.2(6) . . . . ?
C23 C22 N8 N7 -178.8(4) . . . . ?
C23 C22 N8 Pr2 -7.5(6) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C23 C24 C25 C30 -177.6(4) . . . . ?
C23 C28 O5 Pr1 -113.3(4) . . . . ?
C23 C28 O5 Pr2 54.7(5) . . . . ?
C24 C23 C28 C27 -4.7(6) . . . . ?
C24 C23 C28 O5 172.6(4) . . . . ?
C24 C25 C26 C27 -2.3(7) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C25 C26 C27 C29 178.0(4) . . . . ?
C26 C27 C28 C23 3.2(6) . . . . ?
C26 C27 C28 O5 -174.2(4) . . . . ?
C26 C27 C29 O6 119.8(4) . . . . ?
C27 C28 O5 Pr1 64.1(4) . . . . ?
C27 C28 O5 Pr2 -127.9(3) . . . . ?
C27 C29 O6 Pr1 45.9(4) . . . . ?
C28 C23 C24 C25 2.7(6) . . . . ?
C28 C27 C29 O6 -62.6(5) . . . . ?
C29 C27 C28 C23 -174.5(4) . . . . ?
C29 C27 C28 O5 8.1(6) . . . . ?
C30 C25 C26 C27 176.0(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C31 C32 C33 C36 -175.2(4) . . . . ?
C32 C31 N6 C35 -0.4(8) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C32 C33 C36 N4 -11.9(7) . . . . ?
C32 C33 C36 O7 166.5(4) . . . . ?
C33 C34 C35 N6 -0.2(8) . . . . ?
C33 C36 N4 N5 173.7(3) . . . . ?
C33 C36 O7 Pr1 -165.0(3) . . . . ?
C34 C33 C36 N4 172.1(4) . . . . ?
C34 C33 C36 O7 -9.6(6) . . . . ?
C34 C35 N6 C31 0.6(8) . . . . ?
C36 C33 C34 C35 175.8(4) . . . . ?
C36 N4 N5 C37 -178.3(4) . . . . ?
C36 N4 N5 Pr1 -3.4(4) . . . . ?
C37 C38 C39 C40 179.4(4) . . . . ?
C37 C38 C43 C42 178.8(3) . . . . ?
C37 C38 C43 O8 -4.4(6) . . . . ?
C38 C37 N5 N4 177.0(4) . . . . ?
C38 C37 N5 Pr1 3.4(6) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C38 C39 C40 C44 -178.1(4) . . . . ?
C38 C43 O8 Pr1 45.6(6) . . . . ?
C38 C43 O8 Pr2 -105.2(3) . . . . ?
C39 C38 C43 C42 -4.7(5) . . . . ?
C39 C38 C43 O8 172.2(3) . . . . ?
C39 C40 C41 C42 -3.5(6) . . . . ?
C40 C41 C42 C43 1.4(6) . . . . ?
C40 C41 C42 C47 -175.9(4) . . . . ?
C41 C42 C43 C38 2.7(5) . . . . ?
C41 C42 C43 O8 -174.3(3) . . . . ?
C41 C42 C47 O9 109.2(4) . . . . ?
C42 C43 O8 Pr1 -137.6(3) . . . . ?
C42 C43 O8 Pr2 71.7(3) . . . . ?
C42 C47 O9 Pr2 49.6(4) . . . . ?
C43 C38 C39 C40 2.7(6) . . . . ?
C43 C42 C47 O9 -68.2(4) . . . . ?
C44 C40 C41 C42 176.0(4) . . . . ?
C47 C42 C43 C38 -179.8(3) . . . . ?
C47 C42 C43 O8 3.2(5) . . . . ?
N1 C6 O1 Pr2 -9.9(5) . . . . ?
N2 C7 C8 C9 171.2(4) . . . . ?
N2 C7 C8 C13 -14.9(6) . . . . ?
N11 C45 O13 Pr2 -121.7(11) . . . . ?
N3 C3 C4 C5 2.3(6) . . . . ?
N4 C36 O7 Pr1 13.4(6) . . . . ?
N5 C37 C38 C39 170.4(4) . . . . ?
N5 C37 C38 C43 -13.0(6) . . . . ?
N6 C31 C32 C33 -0.3(8) . . . . ?
N7 C21 O4 Pr2 5.8(6) . . . . ?
N8 C22 C23 C24 169.4(4) . . . . ?
N8 C22 C23 C28 -10.7(7) . . . . ?
N9 C16 C20 C19 -2.0(8) . . . . ?
N9 C17 C18 C19 1.2(8) . . . . ?
O1 C6 N1 N2 1.3(5) . . . . ?
O4 C21 N7 N8 -0.6(6) . . . . ?
O7 C36 N4 N5 -4.6(6) . . . . ?
O11 N10 O10 Pr1 132.7(5) . . . . ?
O12 N10 O10 Pr1 -46.0(7) . . . . ?
O13 C45 N11 C48 172.0(9) . . . . ?
O13 C45 N11 C46 18.8(19) . . . . ?
O13 C45A N11A C48A -146(3) . . . . ?
O13 C45A N11A C46A 27(2) . . . . ?
Pr2 O13 C45A N11A 141.2(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.191 -0.510 0.000 1081.8 12.0 ?
2 -0.199 0.205 0.500 1081.8 12.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hl2-er
_database_code_depnum_ccdc_archive 'CCDC 2060403'
loop_
_audit_author_name
_audit_author_address
'Er complexe'
;Huanghuai University
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C92 H85 Er5 N18 O20, 2(C15 H14 N3 O3), 2(C H4 O), 5(H2 O)'
_chemical_formula_sum            'C124 H131 Er5 N24 O33'
_chemical_formula_weight         3321.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   35.3440(16)
_cell_length_b                   20.8374(14)
_cell_length_c                   21.3950(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.671(3)
_cell_angle_gamma                90
_cell_volume                     15484.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.11
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6588
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         0.586
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20709
_reflns_number_total             35297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1841
_refine_ls_number_reflns         35297
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12C,H12D,H12E} of C122, All C(H,H) groups, All N(H)
  groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  {H30A,H30B,H30C} of C30, {H15A,H15B,H15C} of C15, {H60A,H60B,H60C} of C60,
  {H75A,H75B,H75C} of C75, {H91A,H91B,H91C} of C91, {H92A,H92B,H92C} of C92,
  {H90A,H90B,H90C} of C90, {H12L,H12M,H12N} of C123, {H12O,H12P,H12Q} of C124,
  {H12R,H12S,H12T} of C125, {H10C,H10D,H10E} of C107, {H12U,H12V,H12W} of C126,
  {H12I,H12J,H12K} of C128, {H12F,H12G,H12H} of C127, {H45A,H45B,H45C} of C45
2. Shared sites
{O16, O16A}
{N9, N9A}
{O19, O19A}
{N18, N18A}
3. Restrained distances
 C126-O30
 1.49 with sigma of 0.001
 O28-C123
 1.5 with sigma of 0.002
 O31-C127 \\sim O31-C128
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C127 \\sim C128: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5W) \\sim Ueq, Uanis(O13W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(N18) = Uanis(N18A)
Uanis(O19) = Uanis(O19A)
Uanis(N9) = Uanis(N9A)
Uanis(O16) = Uanis(O16A)
5. Others
 Fixed Sof: C123(0.4) H12L(0.4) H12M(0.4) H12N(0.4) C124(0.4) H12O(0.4)
 H12P(0.4) H12Q(0.4) C125(0.4) H12R(0.4) H12S(0.4) H12T(0.4) C126(0.4)
 H12U(0.4) H12V(0.4) H12W(0.4) C127(0.2) H12F(0.2) H12G(0.2) H12H(0.2)
 C128(0.2) H12I(0.2) H12J(0.2) H12K(0.2) N9(0.5) N18(0.5) O16(0.5) O19(0.5)
 O27(0.4) H27A(0.4) O28(0.4) H28A(0.4) O29(0.4) H29(0.4) O30(0.4) H30(0.4)
 O31(0.4) H31A(0.2) H31B(0.2) O1W(0.3) H1WA(0.3) H1WB(0.3) O2W(0.3) H2WA(0.3)
 H2WB(0.3) O3W(0.4) H3WA(0.4) H3WB(0.4) O4W(0.3) H4WA(0.3) H4WB(0.3) O5W(0.3)
 H5WA(0.3) H5WB(0.3) O6W(0.4) H6WA(0.4) H6WB(0.4) O7W(0.3) H7WA(0.3) H7WB(0.3)
 O8W(0.3) H8WA(0.3) H8WB(0.3) O9W(0.3) H9WA(0.3) H9WB(0.3) O10W(0.3) H10F(0.3)
 H10G(0.3) O11W(0.3) H11B(0.3) H11C(0.3) O12W(0.3) H12X(0.3) H12Y(0.3)
 O13W(0.3) H13A(0.3) H13B(0.3) O14W(0.3) H14C(0.3) H14D(0.3) O15W(0.3)
 H15D(0.3) H15E(0.3) O16W(0.3) H16A(0.3) H16B(0.3) O16A(0.5) N9A(0.5) O19A(0.5)
 N18A(0.5)
6.a Riding coordinates:
 C26(H26), C30(H30A,H30B,H30C), C58(H58), C89(H89A,H89B), C118(H118),
 C123(H12L,H12M,H12N), C124(H12O,H12P,H12Q), C125(H12R,H12S,H12T), C126(H12U,
 H12V,H12W), C127(H12F,H12G,H12H), C128(H12I,H12J,H12K), O20(H20A), O22(H22A),
 O25(H25A), O27(H27A), O28(H28A), O29(H29), O30(H30), O31(H31A,H31B), O1W(H1WA,
 H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB),
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB), O10W(H10F,
 H10G), O11W(H11B,H11C), O12W(H12X,H12Y), O13W(H13A,H13B), O14W(H14C,H14D),
 O15W(H15D,H15E), O16W(H16A,H16B)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C44(H44A,H44B), C59(H59A,H59B), C74(H74A,
 H74B), C106(H10A,H10B), C121(H12A,H12B)
6.c Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C122(H12C,H12D,H12E)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18),
 C20(H20), C22(H22), C25(H25), C27(H27), C28(H28), C33(H33), C35(H35), C37(H37),
  C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C50(H50), C52(H52),
 C55(H55), C56(H56), C57(H57), C63(H63), C65(H65), C67(H67), C70(H70), C71(H71),
  C72(H72), C73(H73), C78(H78), C80(H80), C82(H82), C85(H85), C86(H86),
 C87(H87), C88(H88), C95(H95), C97(H97), C99(H99), C102(H102), C103(H103),
 C104(H104), C105(H105), C110(H110), C112(H112), C114(H114), C117(H117),
 C119(H119), C120(H120), N2(H2), N5(H5A), N8(H8), N11(H11A), N14(H14), N17(H17),
  N20(H20B), N23(H23)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C75(H75A,H75B,H75C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C107(H10C,H10D,H10E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.63993(17) 0.4948(3) 0.6546(3) 0.0370(15) Uani 1 1 d . . . . .
C2 C 0.6215(2) 0.4419(4) 0.6744(4) 0.0530(19) Uani 1 1 d . . . . .
C3 C 0.5877(2) 0.4547(4) 0.7021(3) 0.0527(19) Uani 1 1 d . . . . .
H3 H 0.574053 0.420247 0.716822 0.063 Uiso 1 1 calc R U . . .
C4 C 0.57543(18) 0.5170(4) 0.7071(3) 0.0483(18) Uani 1 1 d . . . . .
C5 C 0.59375(18) 0.5680(3) 0.6860(3) 0.0418(16) Uani 1 1 d . . . . .
H5 H 0.584336 0.610280 0.689361 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6274(2) 0.5572(4) 0.6585(3) 0.0471(18) Uani 1 1 d . . . . .
C7 C 0.64822(18) 0.6108(3) 0.6416(3) 0.0429(17) Uani 1 1 d . . . . .
H7 H 0.636583 0.651954 0.641319 0.052 Uiso 1 1 calc R U . . .
C8 C 0.73343(19) 0.6783(3) 0.6199(3) 0.0402(16) Uani 1 1 d . . . . .
C9 C 0.7523(2) 0.7384(3) 0.6142(3) 0.0499(18) Uani 1 1 d . . . . .
C10 C 0.7358(2) 0.8000(3) 0.6199(3) 0.0451(17) Uani 1 1 d . . . . .
H10 H 0.709553 0.803110 0.624173 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7571(2) 0.8545(3) 0.6192(3) 0.0462(18) Uani 1 1 d . . . . .
H11 H 0.745583 0.894879 0.624266 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8120(2) 0.7925(3) 0.6035(3) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.837856 0.789789 0.596990 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7901(2) 0.7357(3) 0.6057(3) 0.0497(18) Uani 1 1 d . . . . .
H13 H 0.801613 0.695161 0.601188 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6357(2) 0.3784(4) 0.6697(3) 0.0503(19) Uani 1 1 d . . . . .
H14A H 0.660453 0.372745 0.699612 0.060 Uiso 1 1 calc R U . . .
H14B H 0.617059 0.346710 0.680297 0.060 Uiso 1 1 calc R U . . .
C15 C 0.54078(19) 0.5259(4) 0.7387(3) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.542177 0.568096 0.759249 0.082 Uiso 1 1 calc R U . . .
H15B H 0.540591 0.492313 0.770622 0.082 Uiso 1 1 calc R U . . .
H15C H 0.517164 0.523195 0.706501 0.082 Uiso 1 1 calc R U . . .
C16 C 0.82158(18) 0.5525(3) 0.6080(3) 0.0364(15) Uani 1 1 d . . . . .
C17 C 0.83773(18) 0.5750(3) 0.5572(3) 0.0386(16) Uani 1 1 d . . . . .
C18 C 0.87354(17) 0.6086(3) 0.5725(3) 0.0367(15) Uani 1 1 d . . . . .
H18 H 0.885145 0.625853 0.539496 0.044 Uiso 1 1 calc R U . . .
C19 C 0.89166(17) 0.6161(3) 0.6369(3) 0.0386(16) Uani 1 1 d . . . . .
C20 C 0.87367(18) 0.5911(3) 0.6837(3) 0.0418(17) Uani 1 1 d . . . . .
H20 H 0.885848 0.595760 0.726955 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8382(2) 0.5591(3) 0.6699(3) 0.0411(16) Uani 1 1 d . . . . .
C22 C 0.82347(19) 0.5279(3) 0.7202(3) 0.0428(17) Uani 1 1 d . . . . .
H22 H 0.841164 0.523368 0.759181 0.051 Uiso 1 1 calc R U . . .
C23 C 0.75132(19) 0.4485(3) 0.7744(3) 0.0422(17) Uani 1 1 d . . . . .
C24 C 0.74270(19) 0.4133(3) 0.8307(3) 0.0429(17) Uani 1 1 d . . . . .
C25 C 0.7709(2) 0.4098(3) 0.8900(3) 0.0519(19) Uani 1 1 d . . . . .
H25 H 0.794435 0.432902 0.893744 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7641(2) 0.3747(4) 0.9390(4) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.778572 0.371204 0.979864 0.069 Uiso 1 1 d R U . . .
C27 C 0.6996(2) 0.3478(3) 0.8808(3) 0.0493(19) Uani 1 1 d . . . . .
H27 H 0.675528 0.326964 0.878570 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7084(2) 0.3802(4) 0.8272(3) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.690453 0.379220 0.788225 0.066 Uiso 1 1 calc R U . . .
C29 C 0.82642(17) 0.5576(3) 0.4894(3) 0.0403(16) Uani 1 1 d . . . . .
H29A H 0.805791 0.588036 0.471163 0.048 Uiso 1 1 calc R U . . .
H29B H 0.848835 0.568032 0.469519 0.048 Uiso 1 1 calc R U . . .
C30 C 0.92908(19) 0.6508(3) 0.6547(3) 0.0465(18) Uani 1 1 d . . . . .
H30A H 0.935772 0.627044 0.693630 0.070 Uiso 1 1 d R U . . .
H30B H 0.946502 0.639963 0.626860 0.070 Uiso 1 1 d R U . . .
H30C H 0.930822 0.695934 0.663820 0.070 Uiso 1 1 d R U . . .
C31 C 0.81684(18) 0.3825(3) 0.6288(3) 0.0364(15) Uani 1 1 d . . . . .
C32 C 0.78356(17) 0.3566(3) 0.6485(3) 0.0342(15) Uani 1 1 d . . . . .
C33 C 0.78855(18) 0.3335(3) 0.7089(3) 0.0353(15) Uani 1 1 d . . . . .
H33 H 0.766377 0.319008 0.723942 0.042 Uiso 1 1 calc R U . . .
C34 C 0.82291(18) 0.3298(3) 0.7492(3) 0.0403(16) Uani 1 1 d . . . . .
C35 C 0.85469(19) 0.3526(3) 0.7295(3) 0.0453(17) Uani 1 1 d . . . . .
H35 H 0.879099 0.349191 0.756759 0.054 Uiso 1 1 calc R U . . .
C36 C 0.85197(18) 0.3813(3) 0.6693(3) 0.0347(15) Uani 1 1 d . . . . .
C37 C 0.88624(18) 0.4114(3) 0.6519(3) 0.0371(16) Uani 1 1 d . . . . .
H37 H 0.907715 0.415226 0.685696 0.045 Uiso 1 1 calc R U . . .
C38 C 0.92743(18) 0.4915(3) 0.5448(3) 0.0387(16) Uani 1 1 d . . . . .
C39 C 0.96239(19) 0.5336(3) 0.5430(3) 0.0436(17) Uani 1 1 d . . . . .
C40 C 0.9801(2) 0.5639(4) 0.5953(4) 0.062(2) Uani 1 1 d . . . . .
H40 H 0.970367 0.560326 0.633708 0.075 Uiso 1 1 calc R U . . .
C41 C 1.0137(2) 0.6016(4) 0.5938(4) 0.063(2) Uani 1 1 d . . . . .
H41 H 1.026326 0.623186 0.630937 0.076 Uiso 1 1 calc R U . A 1
C42 C 1.00945(18) 0.5767(4) 0.4835(4) 0.064(2) Uani 1 1 d . . . . .
H42 H 1.019288 0.580449 0.445269 0.076 Uiso 1 1 calc R U . B 1
C43 C 0.9767(2) 0.5416(3) 0.4849(4) 0.057(2) Uani 1 1 d . . . . .
H43 H 0.963422 0.522293 0.446924 0.069 Uiso 1 1 calc R U . . .
C44 C 0.74263(17) 0.3593(3) 0.6071(3) 0.0374(15) Uani 1 1 d . . . . .
H44A H 0.742029 0.331260 0.569594 0.045 Uiso 1 1 calc R U . . .
H44B H 0.724094 0.341649 0.632122 0.045 Uiso 1 1 calc R U . . .
C45 C 0.82835(19) 0.2996(3) 0.8112(3) 0.0447(17) Uani 1 1 d . . . . .
H45A H 0.855489 0.302734 0.831648 0.067 Uiso 1 1 calc R U . . .
H45B H 0.812367 0.321385 0.837549 0.067 Uiso 1 1 calc R U . . .
H45C H 0.820869 0.254364 0.806330 0.067 Uiso 1 1 calc R U . . .
C46 C 0.70171(16) 0.3686(3) 0.3984(3) 0.0301(14) Uani 1 1 d . . . . .
C47 C 0.73194(18) 0.3363(3) 0.3813(3) 0.0357(15) Uani 1 1 d . . . . .
C48 C 0.72881(17) 0.3073(3) 0.3206(3) 0.0418(17) Uani 1 1 d . . . . .
H48 H 0.749836 0.284193 0.309667 0.050 Uiso 1 1 calc R U . . .
C49 C 0.6951(2) 0.3132(3) 0.2781(3) 0.0484(18) Uani 1 1 d . . . . .
C50 C 0.66462(18) 0.3461(3) 0.2952(3) 0.0446(17) Uani 1 1 d . . . . .
H50 H 0.641096 0.349327 0.265549 0.054 Uiso 1 1 calc R U . . .
C51 C 0.66751(18) 0.3749(3) 0.3551(3) 0.0403(16) Uani 1 1 d . . . . .
C52 C 0.63705(18) 0.4152(3) 0.3625(3) 0.0437(17) Uani 1 1 d . . . . .
H52 H 0.618474 0.424704 0.325583 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5906(2) 0.5022(3) 0.4608(3) 0.0457(17) Uani 1 1 d . . . . .
C54 C 0.5527(2) 0.5387(4) 0.4556(4) 0.059(2) Uani 1 1 d . . . . .
C55 C 0.5402(2) 0.5598(4) 0.5105(4) 0.061(2) Uani 1 1 d . . . . .
H55 H 0.554534 0.550983 0.551732 0.073 Uiso 1 1 calc R U . . .
C56 C 0.5049(2) 0.5951(3) 0.5019(4) 0.054(2) Uani 1 1 d . . . . .
H56 H 0.495127 0.609442 0.537928 0.065 Uiso 1 1 calc R U . . .
C57 C 0.4976(2) 0.5890(4) 0.3860(4) 0.054(2) Uani 1 1 d . . . . .
H57 H 0.483712 0.598605 0.344586 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5326(2) 0.5537(4) 0.3952(4) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.537706 0.546267 0.353743 0.070 Uiso 1 1 d R U . . .
C59 C 0.76925(18) 0.3382(3) 0.4241(3) 0.0385(16) Uani 1 1 d . . . . .
H59A H 0.765307 0.320751 0.465391 0.046 Uiso 1 1 calc R U . . .
H59B H 0.786181 0.307580 0.407002 0.046 Uiso 1 1 calc R U . . .
C60 C 0.68926(18) 0.2816(3) 0.2124(3) 0.0446(17) Uani 1 1 d . . . . .
H60A H 0.680307 0.237440 0.215338 0.067 Uiso 1 1 calc R U . . .
H60B H 0.713719 0.281443 0.196990 0.067 Uiso 1 1 calc R U . . .
H60C H 0.670045 0.305892 0.182654 0.067 Uiso 1 1 calc R U . . .
C61 C 0.70598(18) 0.5303(3) 0.3784(3) 0.0393(16) Uani 1 1 d . . . . .
C62 C 0.68805(19) 0.5695(3) 0.4198(3) 0.0392(16) Uani 1 1 d . . . . .
C63 C 0.65475(18) 0.6008(3) 0.3955(3) 0.0378(15) Uani 1 1 d . . . . .
H63 H 0.642746 0.626774 0.422709 0.045 Uiso 1 1 calc R U . . .
C64 C 0.6380(2) 0.5955(3) 0.3314(3) 0.0455(18) Uani 1 1 d . . . . .
C65 C 0.6545(2) 0.5572(3) 0.2908(3) 0.0462(18) Uani 1 1 d . . . . .
H65 H 0.642365 0.552414 0.247519 0.055 Uiso 1 1 calc R U . . .
C66 C 0.68947(18) 0.5255(3) 0.3144(3) 0.0388(16) Uani 1 1 d . . . . .
C67 C 0.70103(18) 0.4895(3) 0.2660(3) 0.0403(16) Uani 1 1 d . . . . .
H67 H 0.682601 0.481317 0.228545 0.048 Uiso 1 1 calc R U . . .
C68 C 0.77665(18) 0.3978(3) 0.2329(3) 0.0384(16) Uani 1 1 d . . . . .
C69 C 0.78792(18) 0.3554(3) 0.1837(3) 0.0360(15) Uani 1 1 d . . . . .
C70 C 0.7633(2) 0.3401(3) 0.1266(3) 0.0436(17) Uani 1 1 d . . . . .
H70 H 0.737869 0.356944 0.118005 0.052 Uiso 1 1 calc R U . . .
C71 C 0.77594(19) 0.3004(3) 0.0824(3) 0.0433(17) Uani 1 1 d . . . . .
H71 H 0.758817 0.289107 0.044287 0.052 Uiso 1 1 calc R U . . .
C72 C 0.83754(18) 0.2921(3) 0.1496(3) 0.0411(16) Uani 1 1 d . . . . .
H72 H 0.862859 0.274839 0.157020 0.049 Uiso 1 1 calc R U . . .
C73 C 0.82647(19) 0.3314(3) 0.1954(3) 0.0403(16) Uani 1 1 d . . . . .
H73 H 0.843948 0.341912 0.233318 0.048 Uiso 1 1 calc R U . . .
C74 C 0.70600(18) 0.5793(3) 0.4864(3) 0.0326(14) Uani 1 1 d . . . . .
H74A H 0.732364 0.596284 0.488479 0.039 Uiso 1 1 calc R U . . .
H74B H 0.691068 0.611748 0.505437 0.039 Uiso 1 1 calc R U . . .
C75 C 0.59863(19) 0.6262(4) 0.3081(3) 0.053(2) Uani 1 1 d . . . . .
H75A H 0.599625 0.652439 0.270379 0.080 Uiso 1 1 calc R U . . .
H75B H 0.591892 0.653433 0.341745 0.080 Uiso 1 1 calc R U . . .
H75C H 0.579167 0.592574 0.297173 0.080 Uiso 1 1 calc R U . . .
C76 C 0.88103(18) 0.4125(3) 0.3506(3) 0.0368(15) Uani 1 1 d . . . . .
C77 C 0.89714(19) 0.3534(3) 0.3576(3) 0.0428(17) Uani 1 1 d . . . . .
C78 C 0.92278(18) 0.3339(4) 0.3186(3) 0.0477(18) Uani 1 1 d . . . . .
H78 H 0.934726 0.293013 0.324986 0.057 Uiso 1 1 calc R U . . .
C79 C 0.93102(18) 0.3742(3) 0.2703(3) 0.0386(16) Uani 1 1 d . . . . .
C80 C 0.91395(17) 0.4343(3) 0.2631(3) 0.0366(15) Uani 1 1 d . . . . .
H80 H 0.919853 0.462788 0.231583 0.044 Uiso 1 1 calc R U . . .
C81 C 0.88791(17) 0.4535(3) 0.3021(3) 0.0353(15) Uani 1 1 d . . . . .
C82 C 0.86976(18) 0.5161(3) 0.2919(3) 0.0422(16) Uani 1 1 d . . . . .
H82 H 0.881901 0.546652 0.269243 0.051 Uiso 1 1 calc R U . . .
C83 C 0.79813(18) 0.6186(3) 0.3128(3) 0.0373(15) Uani 1 1 d . . . . .
C84 C 0.78437(18) 0.6866(3) 0.2974(3) 0.0408(16) Uani 1 1 d . . . . .
C85 C 0.8075(2) 0.7345(3) 0.2794(3) 0.0431(17) Uani 1 1 d . . . . .
H85 H 0.833492 0.725739 0.276576 0.052 Uiso 1 1 calc R U . . .
C86 C 0.7923(2) 0.7945(4) 0.2658(3) 0.0524(19) Uani 1 1 d . . . . .
H86 H 0.808131 0.827701 0.254240 0.063 Uiso 1 1 calc R U . C 1
C87 C 0.7311(2) 0.7597(3) 0.2868(3) 0.0496(19) Uani 1 1 d . . . . .
H87 H 0.705112 0.768571 0.289605 0.060 Uiso 1 1 calc R U . D 1
C88 C 0.74608(19) 0.7001(3) 0.3004(3) 0.0429(17) Uani 1 1 d . . . . .
H88 H 0.730213 0.667078 0.312215 0.052 Uiso 1 1 calc R U . . .
C89 C 0.8906(2) 0.3073(3) 0.4045(3) 0.0445(17) Uani 1 1 d . . . . .
H89A H 0.863670 0.295085 0.394704 0.053 Uiso 1 1 d R U . . .
H89B H 0.905960 0.269165 0.401874 0.053 Uiso 1 1 d R U . . .
C90 C 0.95851(18) 0.3575(3) 0.2253(3) 0.0383(16) Uani 1 1 d . . . . .
H90A H 0.977340 0.325795 0.245561 0.058 Uiso 1 1 calc R U . . .
H90B H 0.971980 0.396375 0.215743 0.058 Uiso 1 1 calc R U . . .
H90C H 0.943835 0.339661 0.185773 0.058 Uiso 1 1 calc R U . . .
C91 C 0.69835(18) 0.5783(3) 0.7793(3) 0.0442(17) Uani 1 1 d . . . . .
H91A H 0.675219 0.601198 0.758431 0.066 Uiso 1 1 calc R U . E 1
H91B H 0.709773 0.600863 0.818480 0.066 Uiso 1 1 calc R U . F 1
H91C H 0.691406 0.534563 0.789701 0.066 Uiso 1 1 calc R U . G 1
C92 C 0.6715(2) 0.2860(3) 0.4575(3) 0.0534(19) Uani 1 1 d . . . . .
H92A H 0.675154 0.315695 0.423596 0.080 Uiso 1 1 calc R U . . .
H92B H 0.655499 0.249824 0.439058 0.080 Uiso 1 1 calc R U . . .
H92C H 0.696569 0.270037 0.479227 0.080 Uiso 1 1 calc R U . . .
C93 C 0.5092(2) 0.1887(3) 0.3169(4) 0.0490(18) Uani 1 1 d . . . . .
C94 C 0.4919(2) 0.2370(4) 0.2761(4) 0.057(2) Uani 1 1 d . . . . .
C95 C 0.5102(2) 0.2599(4) 0.2280(4) 0.056(2) Uani 1 1 d . . . . .
H95 H 0.498229 0.291213 0.198550 0.068 Uiso 1 1 calc R U . . .
C96 C 0.5469(2) 0.2357(3) 0.2241(4) 0.054(2) Uani 1 1 d . . . . .
C97 C 0.5643(2) 0.1890(3) 0.2671(3) 0.0513(19) Uani 1 1 d . . . . .
H97 H 0.589753 0.174679 0.266262 0.062 Uiso 1 1 calc R U . . .
C98 C 0.5440(2) 0.1643(4) 0.3107(4) 0.058(2) Uani 1 1 d . . . . .
C99 C 0.5625(2) 0.1094(4) 0.3505(4) 0.063(2) Uani 1 1 d . . . . .
H99 H 0.586845 0.093536 0.344819 0.075 Uiso 1 1 calc R U . . .
C100 C 0.5626(2) 0.0298(4) 0.4904(4) 0.062(2) Uani 1 1 d . . . . .
C101 C 0.5888(2) -0.0031(4) 0.5454(4) 0.060(2) Uani 1 1 d . . . . .
C102 C 0.5704(2) -0.0286(4) 0.5941(4) 0.060(2) Uani 1 1 d . . . . .
H102 H 0.543267 -0.025481 0.590968 0.072 Uiso 1 1 calc R U . . .
C103 C 0.59251(19) -0.0572(3) 0.6446(3) 0.0462(18) Uani 1 1 d . . . . .
H103 H 0.580573 -0.073583 0.677553 0.055 Uiso 1 1 calc R U . . .
C104 C 0.6494(2) -0.0415(3) 0.6009(4) 0.054(2) Uani 1 1 d . . . . .
H104 H 0.676043 -0.049243 0.602385 0.065 Uiso 1 1 calc R U . . .
C105 C 0.6293(2) -0.0094(4) 0.5508(3) 0.058(2) Uani 1 1 d . . . . .
H105 H 0.642057 0.008735 0.519551 0.070 Uiso 1 1 calc R U . . .
C106 C 0.45480(19) 0.2620(3) 0.2813(4) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.457953 0.297001 0.313116 0.064 Uiso 1 1 calc R U . . .
H10B H 0.442252 0.280115 0.239836 0.064 Uiso 1 1 calc R U . . .
C107 C 0.57085(19) 0.2595(3) 0.1770(3) 0.0498(18) Uani 1 1 d . . . . .
H10C H 0.564925 0.304766 0.167195 0.075 Uiso 1 1 calc R U . . .
H10D H 0.564889 0.234133 0.137813 0.075 Uiso 1 1 calc R U . . .
H10E H 0.598247 0.255060 0.195418 0.075 Uiso 1 1 calc R U . . .
C108 C 0.9649(2) 0.3845(4) 0.0757(4) 0.066(2) Uani 1 1 d . . . . .
C109 C 0.9645(2) 0.3201(4) 0.0498(4) 0.056(2) Uani 1 1 d . . . . .
C110 C 0.9289(2) 0.2956(3) 0.0197(3) 0.055(2) Uani 1 1 d . . . . .
H110 H 0.927869 0.252930 0.003813 0.067 Uiso 1 1 calc R U . . .
C111 C 0.8950(2) 0.3307(3) 0.0122(3) 0.0477(18) Uani 1 1 d . . . . .
C112 C 0.8968(2) 0.3935(3) 0.0356(3) 0.0505(19) Uani 1 1 d . . . . .
H112 H 0.874020 0.418682 0.030119 0.061 Uiso 1 1 calc R U . . .
C113 C 0.9319(2) 0.4203(4) 0.0672(4) 0.060(2) Uani 1 1 d . . . . .
C114 C 0.9315(2) 0.4815(3) 0.0959(3) 0.055(2) Uani 1 1 d . . . . .
H114 H 0.907702 0.503557 0.093322 0.067 Uiso 1 1 calc R U . . .
C115 C 0.9832(2) 0.5907(4) 0.1989(4) 0.060(2) Uani 1 1 d . . . . .
C116 C 0.9803(2) 0.6501(4) 0.2348(4) 0.058(2) Uani 1 1 d . . . . .
C117 C 0.9487(2) 0.6901(4) 0.2270(4) 0.059(2) Uani 1 1 d . . . . .
H117 H 0.927444 0.681276 0.193869 0.071 Uiso 1 1 calc R U . . .
C118 C 0.9469(2) 0.7431(4) 0.2662(4) 0.055(2) Uani 1 1 d . . . . .
H118 H 0.925487 0.769895 0.259551 0.066 Uiso 1 1 d R U . . .
C119 C 1.0093(2) 0.7139(4) 0.3253(4) 0.063(2) Uani 1 1 d . . . . .
H119 H 1.029364 0.721009 0.360728 0.075 Uiso 1 1 calc R U . . .
C120 C 1.0114(2) 0.6635(3) 0.2849(4) 0.053(2) Uani 1 1 d . . . . .
H120 H 1.033889 0.637536 0.290630 0.064 Uiso 1 1 calc R U . . .
C121 C 0.99818(19) 0.2823(4) 0.0599(4) 0.058(2) Uani 1 1 d . . . . .
H12A H 1.011472 0.285215 0.104759 0.069 Uiso 1 1 calc R U . . .
H12B H 0.991813 0.236778 0.049659 0.069 Uiso 1 1 calc R U . . .
C122 C 0.8565(2) 0.3107(4) -0.0189(3) 0.065(2) Uani 1 1 d . . . . .
H12C H 0.838255 0.345670 -0.016942 0.078 Uiso 1 1 calc R U . . .
H12D H 0.856743 0.300073 -0.063459 0.078 Uiso 1 1 calc R U . . .
H12E H 0.848749 0.272845 0.002822 0.078 Uiso 1 1 calc R U . . .
C123 C 0.9882(4) 0.7594(4) 0.5810(8) 0.046(4) Uani 0.4 1 d D . P . .
H12L H 1.012153 0.767306 0.590089 0.069 Uiso 0.4 1 d R U P . .
H12M H 0.983303 0.737836 0.546739 0.069 Uiso 0.4 1 d R U P . .
H12N H 0.981493 0.737986 0.611019 0.069 Uiso 0.4 1 d R U P . .
C124 C 0.5672(5) 0.6939(9) 0.5373(9) 0.055(5) Uani 0.4 1 d . U P . .
H12O H 0.557032 0.664275 0.504002 0.082 Uiso 0.4 1 d R U P . .
H12P H 0.573472 0.671265 0.576891 0.082 Uiso 0.4 1 d R U P . .
H12Q H 0.548342 0.726305 0.540352 0.082 Uiso 0.4 1 d R U P . .
C125 C 0.4758(5) 0.3819(9) 0.1121(9) 0.061(5) Uani 0.4 1 d . U P . .
H12R H 0.484700 0.414960 0.142544 0.092 Uiso 0.4 1 d R U P . .
H12S H 0.462870 0.401140 0.073174 0.092 Uiso 0.4 1 d R U P . .
H12T H 0.458270 0.354250 0.128584 0.092 Uiso 0.4 1 d R U P . .
C126 C 0.6678(3) 0.8150(5) 0.4311(7) 0.039(4) Uani 0.4 1 d D . P . .
H12U H 0.667625 0.834130 0.471862 0.058 Uiso 0.4 1 d R U P . .
H12V H 0.642475 0.799510 0.413482 0.058 Uiso 0.4 1 d R U P . .
H12W H 0.675405 0.846450 0.403051 0.058 Uiso 0.4 1 d R U P . .
C127 C 0.7771(7) 0.8959(16) 0.4090(17) 0.050(9) Uani 0.2 1 d D U P H 1
H12F H 0.771228 0.909254 0.449044 0.075 Uiso 0.2 1 d R U P I 1
H12G H 0.756908 0.868544 0.387594 0.075 Uiso 0.2 1 d R U P J 1
H12H H 0.779128 0.933014 0.383144 0.075 Uiso 0.2 1 d R U P K 1
C128 C 0.8310(7) 0.9304(11) 0.4561(12) 0.023(6) Uani 0.2 1 d D U P H 2
H12I H 0.812200 0.966380 0.441790 0.035 Uiso 0.2 1 d R U P L 2
H12J H 0.855530 0.945920 0.450240 0.035 Uiso 0.2 1 d R U P M 2
H12K H 0.831600 0.928590 0.502700 0.035 Uiso 0.2 1 d R U P N 2
Er1 Er 0.73012(2) 0.52211(2) 0.63875(2) 0.04125(8) Uani 1 1 d . . . . .
Er2 Er 0.66648(2) 0.42872(2) 0.52519(2) 0.04295(9) Uani 1 1 d . . . . .
Er3 Er 0.76055(2) 0.45660(2) 0.50398(2) 0.03661(8) Uani 1 1 d . . . . .
Er4 Er 0.85349(2) 0.40704(2) 0.49343(2) 0.03646(8) Uani 1 1 d . . . . .
Er5 Er 0.79359(2) 0.47453(2) 0.36056(2) 0.03711(8) Uani 1 1 d . . . . .
N1 N 0.68244(16) 0.6073(3) 0.6264(3) 0.0511(16) Uani 1 1 d . . . . .
N2 N 0.69272(15) 0.6700(3) 0.6162(3) 0.0467(15) Uani 1 1 d . . . . .
H2 H 0.676009 0.701656 0.608227 0.056 Uiso 1 1 calc R U . . .
N3 N 0.79561(15) 0.8524(3) 0.6111(3) 0.0443(14) Uani 1 1 d . . . . .
N4 N 0.79039(15) 0.5058(3) 0.7196(2) 0.0410(13) Uani 1 1 d . . . . .
N5 N 0.78724(14) 0.4725(2) 0.7753(2) 0.0378(13) Uani 1 1 d . . . . .
H5A H 0.806469 0.467640 0.807563 0.045 Uiso 1 1 calc R U . . .
N6 N 0.72647(16) 0.3470(3) 0.9362(3) 0.0470(15) Uani 1 1 d . . . . .
N7 N 0.89143(14) 0.4324(3) 0.6005(2) 0.0394(13) Uani 1 1 d . . . . .
N8 N 0.92606(15) 0.4644(2) 0.6022(2) 0.0407(13) Uani 1 1 d . . . . .
H8 H 0.944587 0.466885 0.635842 0.049 Uiso 1 1 calc R U . . .
N9 N 1.02777(15) 0.6064(2) 0.5381(3) 0.042(3) Uani 0.5 1 d . . P O 1
N10 N 0.63216(15) 0.4402(3) 0.4150(3) 0.0454(14) Uani 1 1 d . . . . .
N11 N 0.59922(16) 0.4817(3) 0.4015(3) 0.0510(16) Uani 1 1 d . . . . .
H11A H 0.586659 0.492458 0.363565 0.061 Uiso 1 1 calc R U . . .
N12 N 0.48461(17) 0.6087(3) 0.4400(3) 0.0596(18) Uani 1 1 d . . . . .
N13 N 0.73850(14) 0.4647(2) 0.2697(3) 0.0379(13) Uani 1 1 d . . . . .
N14 N 0.74228(15) 0.4304(3) 0.2193(2) 0.0401(13) Uani 1 1 d . . . . .
H14 H 0.725658 0.428745 0.183216 0.048 Uiso 1 1 calc R U . . .
N15 N 0.81288(14) 0.2773(2) 0.0934(2) 0.0357(12) Uani 1 1 d . . . . .
N16 N 0.83995(15) 0.5337(2) 0.3099(2) 0.0414(14) Uani 1 1 d . . . . .
N17 N 0.83286(15) 0.5994(3) 0.2955(3) 0.0439(14) Uani 1 1 d . . . . .
H17 H 0.848052 0.624584 0.278217 0.053 Uiso 1 1 calc R U . . .
N18 N 0.75418(16) 0.8075(3) 0.2687(3) 0.047(3) Uani 0.5 1 d . . P P 1
N19 N 0.54443(18) 0.0826(3) 0.3945(3) 0.0551(17) Uani 1 1 d . . . . .
N20 N 0.57483(19) 0.0484(3) 0.4358(3) 0.071(2) Uani 1 1 d . . . . .
H20B H 0.597801 0.040579 0.427207 0.085 Uiso 1 1 calc R U . . .
N21 N 0.63258(18) -0.0635(3) 0.6502(3) 0.0618(18) Uani 1 1 d . . . . .
N22 N 0.96278(17) 0.5078(3) 0.1254(3) 0.0555(17) Uani 1 1 d . . . . .
N23 N 0.95238(17) 0.5679(3) 0.1513(3) 0.0614(18) Uani 1 1 d . . . . .
H23 H 0.930228 0.587701 0.139330 0.074 Uiso 1 1 calc R U . . .
N24 N 0.97646(16) 0.7561(3) 0.3139(3) 0.0540(16) Uani 1 1 d . . . . .
O1 O 0.64097(12) 0.3698(2) 0.6075(2) 0.0455(12) Uani 1 1 d . . . . .
O2 O 0.66834(12) 0.4825(2) 0.6218(2) 0.0454(12) Uani 1 1 d . . . . .
O3 O 0.75097(13) 0.6257(2) 0.6301(2) 0.0430(11) Uani 1 1 d . . . . .
O4 O 0.81435(12) 0.49978(18) 0.46733(19) 0.0357(10) Uani 1 1 d . . . . .
O5 O 0.78381(12) 0.5268(2) 0.58649(19) 0.0381(10) Uani 1 1 d . . . . .
O6 O 0.72664(12) 0.4449(2) 0.72231(19) 0.0395(11) Uani 1 1 d . . . . .
O7 O 0.73064(12) 0.41997(19) 0.58633(19) 0.0372(10) Uani 1 1 d . . . . .
O8 O 0.81106(11) 0.40142(19) 0.56570(19) 0.0353(10) Uani 1 1 d . . . . .
O9 O 0.90139(12) 0.48515(19) 0.49630(19) 0.0373(10) Uani 1 1 d . . . . .
O10 O 0.78963(11) 0.39371(18) 0.43690(18) 0.0324(10) Uani 1 1 d . . . . .
O11 O 0.70742(11) 0.3951(2) 0.45741(19) 0.0377(10) Uani 1 1 d . . . . .
O12 O 0.61171(13) 0.4968(2) 0.5133(2) 0.0479(12) Uani 1 1 d . . . . .
O13 O 0.70782(11) 0.5231(2) 0.52154(18) 0.0349(10) Uani 1 1 d . . . . .
O14 O 0.74027(10) 0.50047(19) 0.40429(18) 0.0330(10) Uani 1 1 d . . . . .
O15 O 0.79904(12) 0.3996(2) 0.28640(19) 0.0377(10) Uani 1 1 d . . . . .
O16 O 0.89958(12) 0.3325(2) 0.4639(2) 0.048(2) Uani 0.5 1 d . . P Q 1
O17 O 0.85486(12) 0.4266(2) 0.3879(2) 0.0404(11) Uani 1 1 d . . . . .
O18 O 0.77974(11) 0.5799(2) 0.34242(19) 0.0386(11) Uani 1 1 d . . . . .
O19 O 0.72623(12) 0.5757(2) 0.7365(2) 0.046(2) Uani 0.5 1 d . . P R 1
O20 O 0.65331(13) 0.3179(2) 0.5010(2) 0.0532(13) Uani 1 1 d . . . . .
H20A H 0.659054 0.294555 0.540825 0.064 Uiso 1 1 d R U . . .
O21 O 0.43200(14) 0.2150(3) 0.2991(2) 0.0634(15) Uani 1 1 d . . . . .
O22 O 0.48793(14) 0.1629(3) 0.3567(2) 0.0610(14) Uani 1 1 d . . . . .
H22A H 0.498376 0.130981 0.385157 0.073 Uiso 1 1 d R U . . .
O23 O 0.53031(14) 0.0488(2) 0.4987(2) 0.0598(14) Uani 1 1 d . . . . .
O24 O 1.02130(13) 0.3067(3) 0.0197(2) 0.0601(14) Uani 1 1 d . . . . .
O25 O 0.99994(14) 0.4071(2) 0.0988(2) 0.0610(14) Uani 1 1 d . . . . .
H25A H 1.001953 0.449786 0.111767 0.073 Uiso 1 1 d R U . . .
O26 O 1.01238(14) 0.5547(3) 0.2102(2) 0.0635(15) Uani 1 1 d . . . . .
O27 O 0.6093(3) 0.7345(6) 0.5230(6) 0.062(4) Uani 0.4 1 d . . P . .
H27A H 0.605680 0.780166 0.520104 0.075 Uiso 0.4 1 d R U P . .
O28 O 0.9665(3) 0.8216(3) 0.5760(6) 0.071(4) Uani 0.4 1 d D . P . .
H28A H 0.953326 0.823443 0.538500 0.086 Uiso 0.4 1 d R U P . .
O29 O 0.5116(4) 0.3504(6) 0.0999(6) 0.063(4) Uani 0.4 1 d . . P . .
H29 H 0.516987 0.325026 0.065106 0.076 Uiso 0.4 1 d R U P . .
O30 O 0.6959(3) 0.7611(4) 0.4368(5) 0.060(4) Uani 0.4 1 d D . P . .
H30 H 0.697384 0.715107 0.439082 0.072 Uiso 0.4 1 d R U P . .
O31 O 0.8186(3) 0.8626(6) 0.4182(5) 0.054(3) Uani 0.4 1 d D . P . .
H31A H 0.838035 0.837922 0.421459 0.065 Uiso 0.2 1 d R U P . .
H31B H 0.815215 0.825722 0.400989 0.065 Uiso 0.2 1 d R U P . .
O1W O 1.000000 0.000000 0.500000 0.056(3) Uani 0.6 2 d S . P . .
H1WA H 0.976500 -0.011060 0.490240 0.067 Uiso 0.3 1 d R U P . .
H1WB H 1.002420 0.038760 0.488990 0.067 Uiso 0.3 1 d R U P . .
O2W O 1.0461(4) 0.4720(7) 0.2249(8) 0.055(5) Uani 0.3 1 d . . P . .
H2WA H 1.027838 0.479628 0.244824 0.066 Uiso 0.3 1 d R U P . .
H2WB H 1.064588 0.497748 0.237554 0.066 Uiso 0.3 1 d R U P . .
O3W O 0.6998(3) 0.4525(5) 0.0700(6) 0.057(3) Uani 0.4 1 d . U P . .
H3WA H 0.698050 0.443423 0.108048 0.068 Uiso 0.4 1 d R U P . .
H3WB H 0.726989 0.453473 0.070278 0.068 Uiso 0.4 1 d R U P . .
O4W O 0.6179(5) 0.1641(8) 0.5493(10) 0.078(6) Uani 0.3 1 d . . P . .
H4WA H 0.640646 0.151752 0.548088 0.093 Uiso 0.3 1 d R U P . .
H4WB H 0.601976 0.143212 0.522058 0.093 Uiso 0.3 1 d R U P . .
O5W O 0.5482(4) 0.3852(7) 0.3870(7) 0.044(4) Uani 0.3 1 d . U P . .
H5WA H 0.526517 0.372767 0.366507 0.053 Uiso 0.3 1 d R U P . .
H5WB H 0.556507 0.358227 0.416137 0.053 Uiso 0.3 1 d R U P . .
O6W O 0.5397(3) 0.3803(6) 0.2164(5) 0.051(3) Uani 0.4 1 d . . P . .
H6WA H 0.562309 0.390706 0.234429 0.061 Uiso 0.4 1 d R U P . .
H6WB H 0.524809 0.412416 0.215609 0.061 Uiso 0.4 1 d R U P . .
O7W O 0.5424(5) 0.2053(8) 0.4647(8) 0.070(5) Uani 0.3 1 d . . P . .
H7WA H 0.518934 0.208850 0.468269 0.084 Uiso 0.3 1 d R U P . .
H7WB H 0.551674 0.242260 0.460199 0.084 Uiso 0.3 1 d R U P . .
O8W O 0.6322(4) 0.5147(8) 0.8504(7) 0.053(4) Uani 0.3 1 d . . P . .
H8WA H 0.613451 0.512964 0.819217 0.064 Uiso 0.3 1 d R U P . .
H8WB H 0.646641 0.482134 0.849517 0.064 Uiso 0.3 1 d R U P . .
O9W O 0.9154(4) 0.4288(8) 0.8779(6) 0.047(4) Uani 0.3 1 d . . P . .
H9WA H 0.932458 0.457990 0.884113 0.056 Uiso 0.3 1 d R U P . .
H9WB H 0.913228 0.411980 0.913223 0.056 Uiso 0.3 1 d R U P . .
O10W O 0.5381(5) 0.5166(7) 0.2321(7) 0.055(4) Uani 0.3 1 d . . P . .
H10F H 0.516887 0.521211 0.206321 0.065 Uiso 0.3 1 d R U P . .
H10G H 0.538097 0.480901 0.251311 0.065 Uiso 0.3 1 d R U P . .
O11W O 0.6082(4) 0.6909(9) 0.6961(7) 0.064(5) Uani 0.3 1 d . . P . .
H11B H 0.626232 0.692492 0.728438 0.077 Uiso 0.3 1 d R U P . .
H11C H 0.617352 0.697832 0.662698 0.077 Uiso 0.3 1 d R U P . .
O12W O 0.6679(4) 0.5542(8) -0.0074(7) 0.051(4) Uani 0.3 1 d . . P . .
H12X H 0.686440 0.542011 -0.024702 0.061 Uiso 0.3 1 d R U P . .
H12Y H 0.656600 0.587901 -0.023802 0.061 Uiso 0.3 1 d R U P . .
O13W O 0.8222(4) 0.4959(6) 0.1263(6) 0.037(3) Uani 0.3 1 d . U P . .
H13A H 0.811122 0.496018 0.158359 0.044 Uiso 0.3 1 d R U P . .
H13B H 0.839962 0.467838 0.131599 0.044 Uiso 0.3 1 d R U P . .
O14W O 0.8914(5) 0.6648(7) 0.3439(7) 0.053(4) Uani 0.3 1 d . . P . .
H14C H 0.873497 0.642506 0.354453 0.063 Uiso 0.3 1 d R U P . .
H14D H 0.900987 0.689376 0.374433 0.063 Uiso 0.3 1 d R U P . .
O15W O 0.8797(4) 0.8737(7) 0.3542(8) 0.054(4) Uani 0.3 1 d . . P . .
H15D H 0.889311 0.899583 0.383540 0.065 Uiso 0.3 1 d R U P . .
H15E H 0.888011 0.836083 0.363730 0.065 Uiso 0.3 1 d R U P . .
O16W O 0.8944(4) 0.7298(7) 0.4664(7) 0.048(4) Uani 0.3 1 d . . P . .
H16A H 0.913560 0.752590 0.461880 0.058 Uiso 0.3 1 d R U P . .
H16B H 0.875730 0.754890 0.471100 0.058 Uiso 0.3 1 d R U P . .
O16A O 0.89958(12) 0.3325(2) 0.4639(2) 0.048 Uani 0.5 1 d . . P Q 2
N9A N 1.02777(15) 0.6064(2) 0.5381(3) 0.042 Uani 0.5 1 d . . P O 2
O19A O 0.72623(12) 0.5757(2) 0.7365(2) 0.046 Uani 0.5 1 d . . P R 2
N18A N 0.75418(16) 0.8075(3) 0.2687(3) 0.047 Uani 0.5 1 d . . P P 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
C1 C2 1.385(9) . ?
C1 C6 1.381(9) . ?
C1 O2 1.352(7) . ?
C2 C3 1.457(10) . ?
C2 C14 1.425(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(10) . ?
C4 C5 1.364(10) . ?
C4 C15 1.516(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.438(9) . ?
C6 C7 1.420(9) . ?
C7 H7 0.9500 . ?
C7 N1 1.311(7) . ?
C8 C9 1.436(9) . ?
C8 N2 1.437(7) . ?
C8 O3 1.257(6) . ?
C9 C10 1.424(9) . ?
C9 C13 1.382(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(9) . ?
C11 H11 0.9500 . ?
C11 N3 1.404(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.420(9) . ?
C12 N3 1.399(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O1 1.388(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(8) . ?
C16 C21 1.353(9) . ?
C16 O5 1.432(6) . ?
C17 C18 1.430(8) . ?
C17 C29 1.477(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.416(8) . ?
C19 C20 1.385(8) . ?
C19 C30 1.493(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(9) . ?
C21 C22 1.435(9) . ?
C22 H22 0.9500 . ?
C22 N4 1.255(6) . ?
C23 C24 1.490(9) . ?
C23 N5 1.361(7) . ?
C23 O6 1.284(7) . ?
C24 C25 1.464(9) . ?
C24 C28 1.385(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.337(9) . ?
C26 H26 0.9303 . ?
C26 N6 1.441(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.412(9) . ?
C27 N6 1.374(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 O4 1.335(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9596 . ?
C31 C32 1.426(8) . ?
C31 C36 1.376(8) . ?
C31 O8 1.385(6) . ?
C32 C33 1.360(8) . ?
C32 C44 1.551(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(8) . ?
C34 C35 1.356(8) . ?
C34 C45 1.448(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(8) . ?
C36 C37 1.473(8) . ?
C37 H37 0.9500 . ?
C37 N7 1.227(6) . ?
C38 C39 1.521(9) . ?
C38 N8 1.361(6) . ?
C38 O9 1.260(6) . ?
C39 C40 1.335(10) . ?
C39 C43 1.437(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.431(10) . ?
C41 H41 0.9500 . ?
C41 N9 1.376(8) . ?
C41 N9A 1.376(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(10) . ?
C42 N9 1.372(8) . ?
C42 N9A 1.372(8) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O7 1.381(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.369(8) . ?
C46 C51 1.386(8) . ?
C46 O11 1.358(6) . ?
C47 C48 1.419(9) . ?
C47 C59 1.460(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(8) . ?
C49 C50 1.382(9) . ?
C49 C60 1.531(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.402(9) . ?
C51 C52 1.397(9) . ?
C52 H52 0.9500 . ?
C52 N10 1.278(7) . ?
C53 C54 1.525(10) . ?
C53 N11 1.423(7) . ?
C53 O12 1.234(7) . ?
C54 C55 1.401(11) . ?
C54 C58 1.390(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.429(10) . ?
C56 H56 0.9500 . ?
C56 N12 1.415(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.423(10) . ?
C57 N12 1.382(7) . ?
C58 H58 0.9498 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 O10 1.363(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.435(8) . ?
C61 C66 1.389(9) . ?
C61 O14 1.384(6) . ?
C62 C63 1.362(8) . ?
C62 C74 1.463(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(9) . ?
C64 C65 1.385(9) . ?
C64 C75 1.528(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.411(9) . ?
C66 C67 1.399(9) . ?
C67 H67 0.9500 . ?
C67 N13 1.410(6) . ?
C68 C69 1.483(9) . ?
C68 N14 1.375(6) . ?
C68 O15 1.266(6) . ?
C69 C70 1.399(9) . ?
C69 C73 1.430(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(9) . ?
C71 H71 0.9500 . ?
C71 N15 1.370(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(8) . ?
C72 N15 1.383(6) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 O13 1.386(6) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.353(9) . ?
C76 C81 1.400(6) . ?
C76 O17 1.360(6) . ?
C77 C78 1.400(9) . ?
C77 C89 1.438(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.403(9) . ?
C79 C80 1.386(9) . ?
C79 C90 1.530(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.410(6) . ?
C81 C82 1.452(8) . ?
C82 H82 0.9500 . ?
C82 N16 1.242(6) . ?
C83 C84 1.514(9) . ?
C83 N17 1.404(6) . ?
C83 O18 1.276(6) . ?
C84 C85 1.388(9) . ?
C84 C88 1.395(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.371(9) . ?
C86 H86 0.9500 . ?
C86 N18 1.387(7) . ?
C86 N18A 1.387(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.362(8) . ?
C87 N18 1.386(7) . ?
C87 N18A 1.386(7) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9706 . ?
C89 H89B 0.9694 . ?
C89 O16 1.359(6) . ?
C89 O16A 1.359(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 O19 1.465(6) . ?
C91 O19A 1.465(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 O20 1.394(7) . ?
C93 C94 1.396(10) . ?
C93 C98 1.360(10) . ?
C93 O22 1.349(7) . ?
C94 C95 1.398(10) . ?
C94 C106 1.436(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.406(10) . ?
C96 C97 1.401(10) . ?
C96 C107 1.517(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.378(10) . ?
C98 C99 1.502(11) . ?
C99 H99 0.9500 . ?
C99 N19 1.352(8) . ?
C100 C101 1.517(11) . ?
C100 N20 1.374(8) . ?
C100 O23 1.253(8) . ?
C101 C102 1.428(10) . ?
C101 C105 1.423(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.350(9) . ?
C103 H103 0.9500 . ?
C103 N21 1.405(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.350(10) . ?
C104 N21 1.381(8) . ?
C105 H105 0.9500 . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 O21 1.366(7) . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C108 C109 1.451(10) . ?
C108 C113 1.369(10) . ?
C108 O25 1.333(8) . ?
C109 C110 1.399(10) . ?
C109 C121 1.409(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.388(9) . ?
C111 C112 1.399(9) . ?
C111 C122 1.460(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.412(10) . ?
C113 C114 1.415(10) . ?
C114 H114 0.9500 . ?
C114 N22 1.291(7) . ?
C115 C116 1.471(10) . ?
C115 N23 1.427(8) . ?
C115 O26 1.262(7) . ?
C116 C117 1.378(10) . ?
C116 C120 1.416(10) . ?
C117 H117 0.9500 . ?
C117 C118 1.394(10) . ?
C118 H118 0.9298 . ?
C118 N24 1.346(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.371(10) . ?
C119 N24 1.439(8) . ?
C120 H120 0.9500 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 O24 1.386(8) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12L 0.8506 . ?
C123 H12M 0.8498 . ?
C123 H12N 0.8497 . ?
C123 O28 1.500(2) . ?
C124 H12O 0.9597 . ?
C124 H12P 0.9594 . ?
C124 H12Q 0.9607 . ?
C124 O27 1.786(17) . ?
C125 H12R 0.9598 . ?
C125 H12S 0.9599 . ?
C125 H12T 0.9606 . ?
C125 O29 1.490(18) . ?
C126 H12U 0.9604 . ?
C126 H12V 0.9601 . ?
C126 H12W 0.9601 . ?
C126 O30 1.4901(10) . ?
C127 H12F 0.9598 . ?
C127 H12G 0.9603 . ?
C127 H12H 0.9602 . ?
C127 O31 1.60(2) . ?
C128 H12I 1.0100 . ?
C128 H12J 0.9560 . ?
C128 H12K 0.9942 . ?
C128 O31 1.65(2) . ?
Er1 Er2 3.5674(4) . ?
Er1 Er3 3.5331(5) . ?
Er1 N1 2.428(6) . ?
Er1 N4 2.507(5) . ?
Er1 O2 2.299(4) . ?
Er1 O3 2.300(4) . ?
Er1 O5 2.376(4) . ?
Er1 O6 2.426(4) . ?
Er1 O7 2.407(4) . ?
Er1 O13 2.486(4) . ?
Er1 O19 2.398(4) . ?
Er1 O19A 2.398(4) . ?
Er2 Er3 3.4866(5) . ?
Er2 N10 2.455(5) . ?
Er2 O1 2.451(4) . ?
Er2 O2 2.342(5) . ?
Er2 O7 2.406(4) . ?
Er2 O11 2.338(4) . ?
Er2 O12 2.375(5) . ?
Er2 O13 2.461(4) . ?
Er2 O20 2.393(5) . ?
Er3 Er4 3.4905(4) . ?
Er3 Er5 3.4996(5) . ?
Er3 O4 2.365(4) . ?
Er3 O5 2.323(4) . ?
Er3 O7 2.344(4) . ?
Er3 O8 2.319(4) . ?
Er3 O10 2.320(4) . ?
Er3 O11 2.339(4) . ?
Er3 O13 2.407(4) . ?
Er3 O14 2.309(4) . ?
Er4 Er5 3.5088(5) . ?
Er4 N7 2.488(5) . ?
Er4 O4 2.382(4) . ?
Er4 O8 2.348(4) . ?
Er4 O9 2.341(4) . ?
Er4 O10 2.371(4) . ?
Er4 O16 2.417(4) . ?
Er4 O17 2.304(4) . ?
Er4 O16A 2.417(4) . ?
Er5 N13 2.492(5) . ?
Er5 N16 2.456(6) . ?
Er5 O4 2.327(4) . ?
Er5 O10 2.368(4) . ?
Er5 O14 2.318(4) . ?
Er5 O15 2.260(4) . ?
Er5 O17 2.358(4) . ?
Er5 O18 2.267(4) . ?
N1 N2 1.385(7) . ?
N2 H2 0.8800 . ?
N4 N5 1.401(7) . ?
N5 H5A 0.8800 . ?
N7 N8 1.388(7) . ?
N8 H8 0.8800 . ?
N10 N11 1.436(7) . ?
N11 H11A 0.8800 . ?
N13 N14 1.321(7) . ?
N14 H14 0.8800 . ?
N16 N17 1.416(7) . ?
N17 H17 0.8800 . ?
N19 N20 1.447(9) . ?
N20 H20B 0.8800 . ?
N22 N23 1.444(9) . ?
N23 H23 0.8800 . ?
O20 H20A 0.9698 . ?
O22 H22A 0.9302 . ?
O25 H25A 0.9301 . ?
O27 H27A 0.9605 . ?
O28 H28A 0.8497 . ?
O29 H29 0.9600 . ?
O30 H30 0.9598 . ?
O31 H31A 0.8496 . ?
O31 H31B 0.8502 . ?
O1W H1WA 0.8499 . ?
O1W H1WA 0.8499 3_756 ?
O1W H1WB 0.8500 3_756 ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8507 . ?
O2W H2WB 0.8503 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.9596 . ?
O4W H4WA 0.8503 . ?
O4W H4WB 0.8506 . ?
O5W H5WA 0.8495 . ?
O5W H5WB 0.8505 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8497 . ?
O7W H7WA 0.8498 . ?
O7W H7WB 0.8501 . ?
O8W H8WA 0.8498 . ?
O8W H8WB 0.8506 . ?
O9W H9WA 0.8501 . ?
O9W H9WB 0.8496 . ?
O10W H10F 0.8502 . ?
O10W H10G 0.8493 . ?
O11W H11B 0.8498 . ?
O11W H11C 0.8499 . ?
O12W H12X 0.8500 . ?
O12W H12Y 0.8503 . ?
O13W H13A 0.8503 . ?
O13W H13B 0.8498 . ?
O14W H14C 0.8496 . ?
O14W H14D 0.8502 . ?
O15W H15D 0.8496 . ?
O15W H15E 0.8494 . ?
O16W H16A 0.8479 . ?
O16W H16B 0.8604 . ?

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
C6 C1 C2 123.9(7) . . ?
O2 C1 C2 116.3(6) . . ?
O2 C1 C6 119.2(5) . . ?
C1 C2 C3 116.5(7) . . ?
C1 C2 C14 121.8(7) . . ?
C14 C2 C3 121.7(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C15 116.2(7) . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 C15 121.6(7) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C7 122.5(6) . . ?
C7 C6 C5 119.2(7) . . ?
C6 C7 H7 117.8 . . ?
N1 C7 C6 124.3(6) . . ?
N1 C7 H7 117.8 . . ?
C9 C8 N2 125.2(5) . . ?
O3 C8 C9 123.5(6) . . ?
O3 C8 N2 111.2(5) . . ?
C10 C9 C8 125.0(7) . . ?
C13 C9 C8 116.8(6) . . ?
C13 C9 C10 118.1(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 N3 121.7(6) . . ?
N3 C11 H11 119.1 . . ?
C13 C12 H12 120.0 . . ?
N3 C12 H12 120.0 . . ?
N3 C12 C13 120.0(6) . . ?
C9 C13 C12 121.1(7) . . ?
C9 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C2 C14 H14A 110.2 . . ?
C2 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O1 C14 C2 107.4(6) . . ?
O1 C14 H14A 110.2 . . ?
O1 C14 H14B 110.2 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 O5 111.5(5) . . ?
C21 C16 C17 124.1(6) . . ?
C21 C16 O5 124.2(5) . . ?
C16 C17 C18 117.3(6) . . ?
C16 C17 C29 127.2(6) . . ?
C18 C17 C29 114.3(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C30 121.5(6) . . ?
C20 C19 C18 118.5(6) . . ?
C20 C19 C30 120.1(6) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(7) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C20 117.6(6) . . ?
C16 C21 C22 122.4(6) . . ?
C20 C21 C22 119.4(6) . . ?
C21 C22 H22 115.6 . . ?
N4 C22 C21 128.7(6) . . ?
N4 C22 H22 115.6 . . ?
N5 C23 C24 120.0(5) . . ?
O6 C23 C24 117.7(5) . . ?
O6 C23 N5 121.1(5) . . ?
C25 C24 C23 121.1(6) . . ?
C28 C24 C23 120.7(6) . . ?
C28 C24 C25 118.2(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 129.2 . . ?
C25 C26 N6 119.1(6) . . ?
N6 C26 H26 110.5 . . ?
C28 C27 H27 120.5 . . ?
N6 C27 H27 120.5 . . ?
N6 C27 C28 119.1(5) . . ?
C24 C28 C27 121.0(6) . . ?
C24 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C17 C29 H29A 106.0 . . ?
C17 C29 H29B 106.0 . . ?
H29A C29 H29B 106.3 . . ?
O4 C29 C17 125.4(5) . . ?
O4 C29 H29A 106.0 . . ?
O4 C29 H29B 106.0 . . ?
C19 C30 H30A 92.1 . . ?
C19 C30 H30B 111.5 . . ?
C19 C30 H30C 123.1 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.4 . . ?
C36 C31 C32 120.3(6) . . ?
C36 C31 O8 124.9(5) . . ?
O8 C31 C32 114.5(5) . . ?
C31 C32 C44 123.5(6) . . ?
C33 C32 C31 116.4(6) . . ?
C33 C32 C44 119.9(6) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 C32 124.6(6) . . ?
C34 C33 H33 117.7 . . ?
C33 C34 C35 118.6(6) . . ?
C33 C34 C45 124.0(6) . . ?
C35 C34 C45 117.3(6) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.0(6) . . ?
C31 C36 C37 121.4(6) . . ?
C35 C36 C37 119.5(6) . . ?
C36 C37 H37 114.9 . . ?
N7 C37 C36 130.1(6) . . ?
N7 C37 H37 114.9 . . ?
N8 C38 C39 115.2(5) . . ?
O9 C38 C39 120.9(5) . . ?
O9 C38 N8 123.8(5) . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 C43 119.0(7) . . ?
C43 C39 C38 120.4(6) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(8) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.2 . . ?
N9 C41 C40 119.7(7) . . ?
N9 C41 H41 120.2 . . ?
N9A C41 C40 119.7(7) . . ?
C43 C42 H42 120.4 . . ?
N9 C42 H42 120.4 . . ?
N9 C42 C43 119.2(7) . . ?
N9A C42 C43 119.2(7) . . ?
C39 C43 H43 119.5 . . ?
C42 C43 C39 120.9(7) . . ?
C42 C43 H43 119.5 . . ?
C32 C44 H44A 108.6 . . ?
C32 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
O7 C44 C32 114.5(5) . . ?
O7 C44 H44A 108.6 . . ?
O7 C44 H44B 108.6 . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.7(6) . . ?
O11 C46 C47 117.3(5) . . ?
O11 C46 C51 122.9(5) . . ?
C46 C47 C48 121.4(6) . . ?
C46 C47 C59 118.6(6) . . ?
C48 C47 C59 119.6(6) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(6) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C50 119.7(6) . . ?
C48 C49 C60 121.7(6) . . ?
C50 C49 C60 118.5(6) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.8(6) . . ?
C51 C50 H50 119.1 . . ?
C46 C51 C50 118.5(6) . . ?
C46 C51 C52 125.2(6) . . ?
C52 C51 C50 115.7(6) . . ?
C51 C52 H52 117.4 . . ?
N10 C52 C51 125.2(6) . . ?
N10 C52 H52 117.4 . . ?
N11 C53 C54 114.5(5) . . ?
O12 C53 C54 119.1(6) . . ?
O12 C53 N11 126.2(5) . . ?
C55 C54 C53 120.3(7) . . ?
C58 C54 C53 118.1(7) . . ?
C58 C54 C55 121.5(7) . . ?
C54 C55 H55 121.4 . . ?
C54 C55 C56 117.2(7) . . ?
C56 C55 H55 121.4 . . ?
C55 C56 H56 119.9 . . ?
N12 C56 C55 120.2(6) . . ?
N12 C56 H56 119.9 . . ?
C58 C57 H57 121.6 . . ?
N12 C57 H57 121.6 . . ?
N12 C57 C58 116.9(6) . . ?
C54 C58 C57 121.8(7) . . ?
C54 C58 H58 132.8 . . ?
C57 C58 H58 105.4 . . ?
C47 C59 H59A 106.8 . . ?
C47 C59 H59B 106.8 . . ?
H59A C59 H59B 106.6 . . ?
O10 C59 C47 122.2(5) . . ?
O10 C59 H59A 106.8 . . ?
O10 C59 H59B 106.8 . . ?
C49 C60 H60A 109.5 . . ?
C49 C60 H60B 109.5 . . ?
C49 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 119.8(6) . . ?
O14 C61 C62 117.5(5) . . ?
O14 C61 C66 122.6(5) . . ?
C61 C62 C74 121.3(6) . . ?
C63 C62 C61 119.1(6) . . ?
C63 C62 C74 119.5(6) . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.1(6) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C75 118.9(6) . . ?
C65 C64 C63 120.7(6) . . ?
C65 C64 C75 120.0(6) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.2(6) . . ?
C66 C65 H65 120.4 . . ?
C61 C66 C65 120.0(7) . . ?
C61 C66 C67 129.9(6) . . ?
C67 C66 C65 110.1(6) . . ?
C66 C67 H67 118.2 . . ?
C66 C67 N13 123.7(6) . . ?
N13 C67 H67 118.2 . . ?
N14 C68 C69 119.2(5) . . ?
O15 C68 C69 117.0(5) . . ?
O15 C68 N14 123.8(5) . . ?
C70 C69 C68 123.3(6) . . ?
C70 C69 C73 119.4(6) . . ?
C73 C69 C68 117.2(6) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(7) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.8 . . ?
N15 C71 C70 120.5(6) . . ?
N15 C71 H71 119.8 . . ?
C73 C72 H72 119.0 . . ?
N15 C72 H72 119.0 . . ?
N15 C72 C73 122.1(5) . . ?
C69 C73 H73 121.1 . . ?
C72 C73 C69 117.9(6) . . ?
C72 C73 H73 121.1 . . ?
C62 C74 H74A 109.2 . . ?
C62 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
O13 C74 C62 112.2(4) . . ?
O13 C74 H74A 109.2 . . ?
O13 C74 H74B 109.2 . . ?
C64 C75 H75A 109.5 . . ?
C64 C75 H75B 109.5 . . ?
C64 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 120.6(5) . . ?
C77 C76 O17 116.8(6) . . ?
O17 C76 C81 122.2(5) . . ?
C76 C77 C78 120.3(7) . . ?
C76 C77 C89 124.5(6) . . ?
C78 C77 C89 115.2(5) . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.7(6) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 C90 124.8(5) . . ?
C80 C79 C78 118.5(6) . . ?
C80 C79 C90 116.7(5) . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.5(5) . . ?
C81 C80 H80 119.7 . . ?
C76 C81 C80 119.2(4) . . ?
C76 C81 C82 121.7(5) . . ?
C80 C81 C82 119.0(5) . . ?
C81 C82 H82 116.7 . . ?
N16 C82 C81 126.5(6) . . ?
N16 C82 H82 116.7 . . ?
N17 C83 C84 118.1(5) . . ?
O18 C83 C84 121.8(5) . . ?
O18 C83 N17 120.1(5) . . ?
C85 C84 C83 123.4(6) . . ?
C85 C84 C88 119.6(6) . . ?
C88 C84 C83 116.9(6) . . ?
C84 C85 H85 120.4 . . ?
C86 C85 C84 119.2(7) . . ?
C86 C85 H85 120.4 . . ?
C85 C86 H86 119.6 . . ?
C85 C86 N18 120.9(6) . . ?
C85 C86 N18A 120.9(6) . . ?
N18 C86 H86 119.6 . . ?
C88 C87 H87 120.3 . . ?
C88 C87 N18 119.3(6) . . ?
C88 C87 N18A 119.3(6) . . ?
N18 C87 H87 120.3 . . ?
C84 C88 H88 119.5 . . ?
C87 C88 C84 121.0(6) . . ?
C87 C88 H88 119.5 . . ?
C77 C89 H89A 107.6 . . ?
C77 C89 H89B 110.2 . . ?
H89A C89 H89B 108.0 . . ?
O16 C89 C77 110.8(5) . . ?
O16 C89 H89A 110.6 . . ?
O16 C89 H89B 109.5 . . ?
O16A C89 C77 110.8(5) . . ?
O16A C89 H89A 110.6 . . ?
O16A C89 H89B 109.5 . . ?
C79 C90 H90A 109.5 . . ?
C79 C90 H90B 109.5 . . ?
C79 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O19 C91 H91A 109.5 . . ?
O19 C91 H91B 109.5 . . ?
O19 C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O20 C92 H92A 109.5 . . ?
O20 C92 H92B 109.5 . . ?
O20 C92 H92C 109.5 . . ?
C98 C93 C94 120.5(7) . . ?
O22 C93 C94 116.8(6) . . ?
O22 C93 C98 122.2(7) . . ?
C93 C94 C95 119.9(7) . . ?
C93 C94 C106 120.9(7) . . ?
C95 C94 C106 119.2(8) . . ?
C94 C95 H95 120.8 . . ?
C94 C95 C96 118.5(8) . . ?
C96 C95 H95 120.8 . . ?
C95 C96 C107 123.7(7) . . ?
C97 C96 C95 120.6(7) . . ?
C97 C96 C107 115.6(7) . . ?
C96 C97 H97 120.6 . . ?
C98 C97 C96 118.8(7) . . ?
C98 C97 H97 120.6 . . ?
C93 C98 C97 121.3(7) . . ?
C93 C98 C99 122.4(7) . . ?
C97 C98 C99 116.2(7) . . ?
C98 C99 H99 120.1 . . ?
N19 C99 C98 119.8(6) . . ?
N19 C99 H99 120.1 . . ?
N20 C100 C101 123.0(6) . . ?
O23 C100 C101 118.2(7) . . ?
O23 C100 N20 117.9(6) . . ?
C102 C101 C100 116.0(7) . . ?
C105 C101 C100 124.3(7) . . ?
C105 C101 C102 119.6(7) . . ?
C101 C102 H102 120.9 . . ?
C103 C102 C101 118.2(7) . . ?
C103 C102 H102 120.9 . . ?
C102 C103 H103 118.8 . . ?
C102 C103 N21 122.4(6) . . ?
N21 C103 H103 118.8 . . ?
C105 C104 H104 118.9 . . ?
C105 C104 N21 122.3(7) . . ?
N21 C104 H104 118.9 . . ?
C101 C105 H105 120.5 . . ?
C104 C105 C101 118.9(8) . . ?
C104 C105 H105 120.5 . . ?
C94 C106 H10A 109.5 . . ?
C94 C106 H10B 109.5 . . ?
H10A C106 H10B 108.1 . . ?
O21 C106 C94 110.9(6) . . ?
O21 C106 H10A 109.5 . . ?
O21 C106 H10B 109.5 . . ?
C96 C107 H10C 109.5 . . ?
C96 C107 H10D 109.5 . . ?
C96 C107 H10E 109.5 . . ?
H10C C107 H10D 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C113 C108 C109 120.5(7) . . ?
O25 C108 C109 114.3(6) . . ?
O25 C108 C113 124.5(7) . . ?
C110 C109 C108 117.1(7) . . ?
C110 C109 C121 122.0(7) . . ?
C121 C109 C108 120.7(7) . . ?
C109 C110 H110 118.5 . . ?
C111 C110 C109 123.0(7) . . ?
C111 C110 H110 118.5 . . ?
C110 C111 C112 118.1(6) . . ?
C110 C111 C122 127.8(7) . . ?
C112 C111 C122 114.1(7) . . ?
C111 C112 H112 119.4 . . ?
C111 C112 C113 121.3(7) . . ?
C113 C112 H112 119.4 . . ?
C108 C113 C112 119.9(8) . . ?
C108 C113 C114 120.8(7) . . ?
C112 C113 C114 119.0(7) . . ?
C113 C114 H114 119.4 . . ?
N22 C114 C113 121.2(6) . . ?
N22 C114 H114 119.4 . . ?
N23 C115 C116 122.4(6) . . ?
O26 C115 C116 122.2(7) . . ?
O26 C115 N23 115.3(5) . . ?
C117 C116 C115 125.4(7) . . ?
C117 C116 C120 118.1(7) . . ?
C120 C116 C115 116.3(7) . . ?
C116 C117 H117 118.9 . . ?
C116 C117 C118 122.1(8) . . ?
C118 C117 H117 118.9 . . ?
C117 C118 H118 120.7 . . ?
N24 C118 C117 120.0(7) . . ?
N24 C118 H118 119.3 . . ?
C120 C119 H119 120.1 . . ?
C120 C119 N24 119.9(7) . . ?
N24 C119 H119 120.1 . . ?
C116 C120 H120 119.9 . . ?
C119 C120 C116 120.1(7) . . ?
C119 C120 H120 119.9 . . ?
C109 C121 H12A 110.5 . . ?
C109 C121 H12B 110.5 . . ?
H12A C121 H12B 108.7 . . ?
O24 C121 C109 106.2(6) . . ?
O24 C121 H12A 110.5 . . ?
O24 C121 H12B 110.5 . . ?
C111 C122 H12C 109.5 . . ?
C111 C122 H12D 109.5 . . ?
C111 C122 H12E 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12L C123 H12M 109.4 . . ?
H12L C123 H12N 109.5 . . ?
H12M C123 H12N 109.6 . . ?
O28 C123 H12L 108.8 . . ?
O28 C123 H12M 112.1 . . ?
O28 C123 H12N 107.4 . . ?
H12O C124 H12P 109.5 . . ?
H12O C124 H12Q 109.5 . . ?
H12P C124 H12Q 109.5 . . ?
O27 C124 H12O 112.8 . . ?
O27 C124 H12P 108.7 . . ?
O27 C124 H12Q 106.8 . . ?
H12R C125 H12S 109.5 . . ?
H12R C125 H12T 109.5 . . ?
H12S C125 H12T 109.4 . . ?
O29 C125 H12R 104.7 . . ?
O29 C125 H12S 108.4 . . ?
O29 C125 H12T 115.2 . . ?
H12U C126 H12V 109.5 . . ?
H12U C126 H12W 109.5 . . ?
H12V C126 H12W 109.4 . . ?
O30 C126 H12U 110.8 . . ?
O30 C126 H12V 109.8 . . ?
O30 C126 H12W 107.8 . . ?
H12F C127 H12G 109.5 . . ?
H12F C127 H12H 109.4 . . ?
H12G C127 H12H 109.5 . . ?
O31 C127 H12F 111.1 . . ?
O31 C127 H12G 112.5 . . ?
O31 C127 H12H 104.8 . . ?
H12I C128 H12J 105.7 . . ?
H12I C128 H12K 102.9 . . ?
H12J C128 H12K 107.0 . . ?
O31 C128 H12I 112.9 . . ?
O31 C128 H12J 112.9 . . ?
O31 C128 H12K 114.5 . . ?
Er3 Er1 Er2 58.815(9) . . ?
N1 Er1 Er2 89.28(14) . . ?
N1 Er1 Er3 120.25(14) . . ?
N1 Er1 N4 131.16(18) . . ?
N1 Er1 O13 78.47(16) . . ?
N4 Er1 Er2 138.10(13) . . ?
N4 Er1 Er3 99.37(12) . . ?
O2 Er1 Er2 40.22(11) . . ?
O2 Er1 Er3 99.01(11) . . ?
O2 Er1 N1 67.99(17) . . ?
O2 Er1 N4 136.14(17) . . ?
O2 Er1 O3 129.27(15) . . ?
O2 Er1 O5 139.33(15) . . ?
O2 Er1 O6 72.65(15) . . ?
O2 Er1 O7 72.45(15) . . ?
O2 Er1 O13 74.31(14) . . ?
O2 Er1 O19 95.65(15) . . ?
O2 Er1 O19A 95.65(15) . . ?
O3 Er1 Er2 128.92(11) . . ?
O3 Er1 Er3 98.43(10) . . ?
O3 Er1 N1 62.04(17) . . ?
O3 Er1 N4 86.50(17) . . ?
O3 Er1 O5 68.14(15) . . ?
O3 Er1 O6 138.00(14) . . ?
O3 Er1 O7 139.66(15) . . ?
O3 Er1 O13 87.54(14) . . ?
O3 Er1 O19 72.76(15) . . ?
O3 Er1 O19A 72.76(15) . . ?
O5 Er1 Er2 99.19(10) . . ?
O5 Er1 Er3 40.68(10) . . ?
O5 Er1 N1 121.15(16) . . ?
O5 Er1 N4 71.33(15) . . ?
O5 Er1 O6 121.88(14) . . ?
O5 Er1 O7 75.03(14) . . ?
O5 Er1 O13 69.91(13) . . ?
O5 Er1 O19 124.82(14) . . ?
O5 Er1 O19A 124.82(14) . . ?
O6 Er1 Er2 91.62(9) . . ?
O6 Er1 Er3 114.18(10) . . ?
O6 Er1 N1 115.88(17) . . ?
O6 Er1 N4 63.50(15) . . ?
O6 Er1 O13 134.37(13) . . ?
O7 Er1 Er2 42.15(10) . . ?
O7 Er1 Er3 41.28(10) . . ?
O7 Er1 N1 131.35(17) . . ?
O7 Er1 N4 97.06(16) . . ?
O7 Er1 O6 76.25(14) . . ?
O7 Er1 O13 64.27(13) . . ?
O13 Er1 Er2 43.56(9) . . ?
O13 Er1 Er3 42.90(9) . . ?
O13 Er1 N4 140.16(14) . . ?
O19 Er1 Er2 135.86(10) . . ?
O19 Er1 Er3 165.31(10) . . ?
O19 Er1 N1 66.63(18) . . ?
O19 Er1 N4 68.88(16) . . ?
O19 Er1 O6 69.36(15) . . ?
O19 Er1 O7 145.59(15) . . ?
O19 Er1 O13 144.83(14) . . ?
O19A Er1 Er2 135.86(10) . . ?
O19A Er1 Er3 165.31(10) . . ?
O19A Er1 N1 66.63(18) . . ?
O19A Er1 N4 68.88(16) . . ?
O19A Er1 O6 69.36(15) . . ?
O19A Er1 O7 145.59(15) . . ?
O19A Er1 O13 144.83(14) . . ?
Er3 Er2 Er1 60.103(9) . . ?
N10 Er2 Er1 137.56(13) . . ?
N10 Er2 Er3 99.91(13) . . ?
N10 Er2 O13 94.72(15) . . ?
O1 Er2 Er1 93.05(10) . . ?
O1 Er2 Er3 131.56(10) . . ?
O1 Er2 N10 123.82(16) . . ?
O1 Er2 O13 136.28(14) . . ?
O2 Er2 Er1 39.33(10) . . ?
O2 Er2 Er3 99.41(10) . . ?
O2 Er2 N10 136.81(17) . . ?
O2 Er2 O1 63.87(15) . . ?
O2 Er2 O7 71.75(14) . . ?
O2 Er2 O12 72.39(15) . . ?
O2 Er2 O13 74.06(14) . . ?
O2 Er2 O20 128.72(16) . . ?
O7 Er2 Er1 42.19(9) . . ?
O7 Er2 Er3 42.09(10) . . ?
O7 Er2 N10 141.06(16) . . ?
O7 Er2 O1 90.37(14) . . ?
O7 Er2 O13 64.68(13) . . ?
O11 Er2 Er1 101.62(10) . . ?
O11 Er2 Er3 41.81(10) . . ?
O11 Er2 N10 71.70(16) . . ?
O11 Er2 O1 130.37(14) . . ?
O11 Er2 O2 140.51(14) . . ?
O11 Er2 O7 71.65(14) . . ?
O11 Er2 O12 134.31(14) . . ?
O11 Er2 O13 77.33(13) . . ?
O11 Er2 O20 72.20(15) . . ?
O12 Er2 Er1 98.36(11) . . ?
O12 Er2 Er3 131.63(10) . . ?
O12 Er2 N10 65.88(18) . . ?
O12 Er2 O1 88.58(14) . . ?
O12 Er2 O7 140.42(15) . . ?
O12 Er2 O13 89.76(14) . . ?
O12 Er2 O20 115.55(15) . . ?
O13 Er2 Er1 44.12(9) . . ?
O13 Er2 Er3 43.65(9) . . ?
O20 Er2 Er1 138.29(12) . . ?
O20 Er2 Er3 106.53(11) . . ?
O20 Er2 N10 81.05(18) . . ?
O20 Er2 O1 65.77(16) . . ?
O20 Er2 O7 99.82(15) . . ?
O20 Er2 O13 149.03(14) . . ?
Er2 Er3 Er1 61.083(9) . . ?
Er2 Er3 Er4 152.958(12) . . ?
Er2 Er3 Er5 127.812(12) . . ?
Er4 Er3 Er1 126.830(11) . . ?
Er4 Er3 Er5 60.261(9) . . ?
Er5 Er3 Er1 151.141(12) . . ?
O4 Er3 Er1 120.57(10) . . ?
O4 Er3 Er2 162.04(10) . . ?
O4 Er3 Er4 42.86(10) . . ?
O4 Er3 Er5 41.34(10) . . ?
O4 Er3 O13 121.73(14) . . ?
O5 Er3 Er1 41.82(11) . . ?
O5 Er3 Er2 102.59(11) . . ?
O5 Er3 Er4 91.75(10) . . ?
O5 Er3 Er5 118.06(10) . . ?
O5 Er3 O4 79.58(14) . . ?
O5 Er3 O7 77.25(14) . . ?
O5 Er3 O11 144.33(15) . . ?
O5 Er3 O13 72.18(14) . . ?
O7 Er3 Er1 42.65(10) . . ?
O7 Er3 Er2 43.47(10) . . ?
O7 Er3 Er4 120.87(10) . . ?
O7 Er3 Er5 164.59(10) . . ?
O7 Er3 O4 151.09(14) . . ?
O7 Er3 O13 66.44(13) . . ?
O8 Er3 Er1 92.60(10) . . ?
O8 Er3 Er2 119.69(10) . . ?
O8 Er3 Er4 41.91(10) . . ?
O8 Er3 Er5 101.86(10) . . ?
O8 Er3 O4 78.23(14) . . ?
O8 Er3 O5 75.69(14) . . ?
O8 Er3 O7 79.48(14) . . ?
O8 Er3 O10 71.92(13) . . ?
O8 Er3 O11 116.31(14) . . ?
O8 Er3 O13 137.15(13) . . ?
O10 Er3 Er1 163.74(10) . . ?
O10 Er3 Er2 121.93(10) . . ?
O10 Er3 Er4 42.49(10) . . ?
O10 Er3 Er5 42.24(10) . . ?
O10 Er3 O4 62.23(14) . . ?
O10 Er3 O5 133.72(14) . . ?
O10 Er3 O7 126.46(14) . . ?
O10 Er3 O11 80.76(14) . . ?
O10 Er3 O13 150.06(14) . . ?
O11 Er3 Er1 102.58(11) . . ?
O11 Er3 Er2 41.79(11) . . ?
O11 Er3 Er4 120.08(11) . . ?
O11 Er3 Er5 93.27(10) . . ?
O11 Er3 O4 134.33(14) . . ?
O11 Er3 O7 72.75(14) . . ?
O11 Er3 O13 78.38(15) . . ?
O13 Er3 Er1 44.66(9) . . ?
O13 Er3 Er2 44.87(10) . . ?
O13 Er3 Er4 160.99(10) . . ?
O13 Er3 Er5 117.97(9) . . ?
O14 Er3 Er1 120.77(9) . . ?
O14 Er3 Er2 92.63(10) . . ?
O14 Er3 Er4 101.08(9) . . ?
O14 Er3 Er5 40.95(9) . . ?
O14 Er3 O4 70.98(14) . . ?
O14 Er3 O5 117.27(14) . . ?
O14 Er3 O7 135.82(14) . . ?
O14 Er3 O8 142.81(14) . . ?
O14 Er3 O10 75.49(13) . . ?
O14 Er3 O11 74.70(14) . . ?
O14 Er3 O13 78.43(13) . . ?
Er3 Er4 Er5 59.997(9) . . ?
N7 Er4 Er3 103.33(12) . . ?
N7 Er4 Er5 143.35(13) . . ?
O4 Er4 Er3 42.47(9) . . ?
O4 Er4 Er5 41.22(10) . . ?
O4 Er4 N7 103.53(16) . . ?
O4 Er4 O16 148.24(15) . . ?
O4 Er4 O16A 148.24(15) . . ?
O8 Er4 Er3 41.29(10) . . ?
O8 Er4 Er5 100.98(10) . . ?
O8 Er4 N7 72.85(15) . . ?
O8 Er4 O4 77.34(14) . . ?
O8 Er4 O10 70.51(13) . . ?
O8 Er4 O16 133.09(15) . . ?
O8 Er4 O16A 133.09(15) . . ?
O9 Er4 Er3 118.51(9) . . ?
O9 Er4 Er5 93.87(10) . . ?
O9 Er4 N7 64.16(15) . . ?
O9 Er4 O4 80.09(13) . . ?
O9 Er4 O8 124.36(13) . . ?
O9 Er4 O10 135.26(14) . . ?
O9 Er4 O16 86.25(15) . . ?
O9 Er4 O16A 86.25(15) . . ?
O10 Er4 Er3 41.35(9) . . ?
O10 Er4 Er5 42.21(10) . . ?
O10 Er4 N7 142.59(15) . . ?
O10 Er4 O4 61.24(13) . . ?
O10 Er4 O16 114.54(14) . . ?
O10 Er4 O16A 114.54(14) . . ?
O16 Er4 Er3 153.46(11) . . ?
O16 Er4 Er5 112.38(11) . . ?
O16 Er4 N7 95.90(17) . . ?
O17 Er4 Er3 101.64(10) . . ?
O17 Er4 Er5 41.75(10) . . ?
O17 Er4 N7 139.41(15) . . ?
O17 Er4 O4 75.12(14) . . ?
O17 Er4 O8 141.83(15) . . ?
O17 Er4 O9 75.89(15) . . ?
O17 Er4 O10 73.24(14) . . ?
O17 Er4 O16 73.78(15) . . ?
O17 Er4 O16A 73.78(15) . . ?
O16A Er4 Er3 153.46(11) . . ?
O16A Er4 Er5 112.38(11) . . ?
O16A Er4 N7 95.90(17) . . ?
Er3 Er5 Er4 59.742(9) . . ?
N13 Er5 Er3 109.60(13) . . ?
N13 Er5 Er4 149.98(12) . . ?
N16 Er5 Er3 142.97(12) . . ?
N16 Er5 Er4 101.92(12) . . ?
N16 Er5 N13 100.75(17) . . ?
O4 Er5 Er3 42.18(10) . . ?
O4 Er5 Er4 42.43(10) . . ?
O4 Er5 N13 147.47(16) . . ?
O4 Er5 N16 101.81(15) . . ?
O4 Er5 O10 62.08(13) . . ?
O4 Er5 O17 75.18(15) . . ?
O10 Er5 Er3 41.18(8) . . ?
O10 Er5 Er4 42.28(9) . . ?
O10 Er5 N13 109.97(16) . . ?
O10 Er5 N16 142.22(15) . . ?
O14 Er5 Er3 40.76(9) . . ?
O14 Er5 Er4 100.37(9) . . ?
O14 Er5 N13 75.97(15) . . ?
O14 Er5 N16 136.02(15) . . ?
O14 Er5 O4 71.52(14) . . ?
O14 Er5 O10 74.40(13) . . ?
O14 Er5 O17 140.97(14) . . ?
O15 Er5 Er3 128.87(11) . . ?
O15 Er5 Er4 100.07(10) . . ?
O15 Er5 N13 63.34(15) . . ?
O15 Er5 N16 83.49(16) . . ?
O15 Er5 O4 142.50(14) . . ?
O15 Er5 O10 90.94(14) . . ?
O15 Er5 O14 128.76(14) . . ?
O15 Er5 O17 71.80(15) . . ?
O15 Er5 O18 126.36(15) . . ?
O17 Er5 Er3 100.24(10) . . ?
O17 Er5 Er4 40.60(10) . . ?
O17 Er5 N13 135.05(16) . . ?
O17 Er5 N16 70.41(15) . . ?
O17 Er5 O10 72.35(13) . . ?
O18 Er5 Er3 99.03(11) . . ?
O18 Er5 Er4 127.27(10) . . ?
O18 Er5 N13 80.43(15) . . ?
O18 Er5 N16 65.12(16) . . ?
O18 Er5 O4 88.16(14) . . ?
O18 Er5 O10 140.20(14) . . ?
O18 Er5 O14 71.17(15) . . ?
O18 Er5 O17 127.72(15) . . ?
C7 N1 Er1 131.9(3) . . ?
C7 N1 N2 105.5(5) . . ?
N2 N1 Er1 120.7(4) . . ?
C8 N2 H2 123.4 . . ?
N1 N2 C8 113.2(4) . . ?
N1 N2 H2 123.4 . . ?
C12 N3 C11 118.3(4) . . ?
C22 N4 Er1 128.9(3) . . ?
C22 N4 N5 113.2(4) . . ?
N5 N4 Er1 117.6(4) . . ?
C23 N5 N4 113.0(4) . . ?
C23 N5 H5A 123.5 . . ?
N4 N5 H5A 123.5 . . ?
C27 N6 C26 121.0(4) . . ?
C37 N7 Er4 127.2(3) . . ?
C37 N7 N8 115.1(4) . . ?
N8 N7 Er4 116.6(3) . . ?
C38 N8 N7 110.7(4) . . ?
C38 N8 H8 124.6 . . ?
N7 N8 H8 124.6 . . ?
C42 N9 C41 121.0(5) . . ?
C52 N10 Er2 132.9(3) . . ?
C52 N10 N11 107.8(4) . . ?
N11 N10 Er2 119.3(4) . . ?
C53 N11 N10 107.6(4) . . ?
C53 N11 H11A 126.2 . . ?
N10 N11 H11A 126.2 . . ?
C57 N12 C56 122.3(5) . . ?
C67 N13 Er5 127.1(3) . . ?
N14 N13 C67 112.8(4) . . ?
N14 N13 Er5 119.9(4) . . ?
C68 N14 H14 125.9 . . ?
N13 N14 C68 108.3(4) . . ?
N13 N14 H14 125.9 . . ?
C71 N15 C72 119.9(4) . . ?
C82 N16 Er5 131.5(3) . . ?
C82 N16 N17 110.1(5) . . ?
N17 N16 Er5 118.4(4) . . ?
C83 N17 N16 110.3(4) . . ?
C83 N17 H17 124.9 . . ?
N16 N17 H17 124.9 . . ?
C87 N18 C86 120.0(4) . . ?
C99 N19 N20 103.6(5) . . ?
C100 N20 N19 110.2(5) . . ?
C100 N20 H20B 124.9 . . ?
N19 N20 H20B 124.9 . . ?
C104 N21 C103 118.2(4) . . ?
C114 N22 N23 107.5(5) . . ?
C115 N23 N22 110.3(5) . . ?
C115 N23 H23 124.8 . . ?
N22 N23 H23 124.8 . . ?
C118 N24 C119 119.6(5) . . ?
C14 O1 Er2 139.1(3) . . ?
C1 O2 Er1 128.7(3) . . ?
C1 O2 Er2 130.3(3) . . ?
Er1 O2 Er2 100.45(16) . . ?
C8 O3 Er1 132.6(3) . . ?
C29 O4 Er3 116.8(3) . . ?
C29 O4 Er4 121.0(3) . . ?
C29 O4 Er5 125.0(3) . . ?
Er3 O4 Er4 94.67(13) . . ?
Er5 O4 Er3 96.48(14) . . ?
Er5 O4 Er4 96.35(15) . . ?
C16 O5 Er1 130.0(2) . . ?
C16 O5 Er3 131.1(3) . . ?
Er3 O5 Er1 97.50(15) . . ?
C23 O6 Er1 118.8(3) . . ?
C44 O7 Er1 133.5(3) . . ?
C44 O7 Er2 116.5(3) . . ?
C44 O7 Er3 112.7(3) . . ?
Er2 O7 Er1 95.66(14) . . ?
Er3 O7 Er1 96.07(15) . . ?
Er3 O7 Er2 94.45(14) . . ?
C31 O8 Er3 130.9(2) . . ?
C31 O8 Er4 131.3(2) . . ?
Er3 O8 Er4 96.81(15) . . ?
C38 O9 Er4 120.6(3) . . ?
C59 O10 Er3 109.0(3) . . ?
C59 O10 Er4 128.3(3) . . ?
C59 O10 Er5 124.1(3) . . ?
Er3 O10 Er4 96.15(14) . . ?
Er3 O10 Er5 96.57(14) . . ?
Er5 O10 Er4 95.52(14) . . ?
C46 O11 Er2 134.1(2) . . ?
C46 O11 Er3 126.0(2) . . ?
Er2 O11 Er3 96.41(16) . . ?
C53 O12 Er2 119.7(3) . . ?
C74 O13 Er1 121.9(2) . . ?
C74 O13 Er2 136.4(3) . . ?
C74 O13 Er3 111.2(3) . . ?
Er2 O13 Er1 92.31(12) . . ?
Er3 O13 Er1 92.44(13) . . ?
Er3 O13 Er2 91.49(14) . . ?
C61 O14 Er3 130.3(3) . . ?
C61 O14 Er5 131.3(3) . . ?
Er3 O14 Er5 98.29(13) . . ?
C68 O15 Er5 122.4(3) . . ?
C89 O16 Er4 116.2(3) . . ?
C76 O17 Er4 132.5(3) . . ?
C76 O17 Er5 129.7(3) . . ?
Er4 O17 Er5 97.64(15) . . ?
C83 O18 Er5 125.7(3) . . ?
C91 O19 Er1 135.7(3) . . ?
C92 O20 Er2 120.7(3) . . ?
C92 O20 H20A 107.5 . . ?
Er2 O20 H20A 107.1 . . ?
C93 O22 H22A 119.9 . . ?
C108 O25 H25A 117.6 . . ?
C124 O27 H27A 112.1 . . ?
C123 O28 H28A 106.8 . . ?
C125 O29 H29 132.5 . . ?
C126 O30 H30 141.7 . . ?
C127 O31 H31A 168.4 . . ?
C127 O31 H31B 106.6 . . ?
C128 O31 H31A 110.0 . . ?
C128 O31 H31B 172.3 . . ?
H31A O31 H31B 62.4 . . ?
H1WA O1W H1WA 180.0 . 3_756 ?
H1WA O1W H1WB 109.5 3_756 3_756 ?
H1WA O1W H1WB 70.5 . 3_756 ?
H1WA O1W H1WB 109.5 . . ?
H1WB O1W H1WA 70.5 . 3_756 ?
H1WB O1W H1WB 180.0 . 3_756 ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 104.4 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 109.4 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
H8WA O8W H8WB 109.5 . . ?
H9WA O9W H9WB 109.5 . . ?
H10F O10W H10G 109.5 . . ?
H11B O11W H11C 109.5 . . ?
H12X O12W H12Y 114.0 . . ?
H13A O13W H13B 109.5 . . ?
H14C O14W H14D 109.5 . . ?
H15D O15W H15E 109.5 . . ?
H16A O16W H16B 108.7 . . ?
C89 O16A Er4 116.2(3) . . ?
C42 N9A C41 121.0(5) . . ?
C91 O19A Er1 135.7(3) . . ?
C87 N18A C86 120.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(11) . . . . ?
C1 C2 C14 O1 -52.0(9) . . . . ?
C1 C6 C7 N1 -6.4(10) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C2 C1 C6 C7 175.9(6) . . . . ?
C2 C1 O2 Er1 -129.6(5) . . . . ?
C2 C1 O2 Er2 60.5(6) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C2 C3 C4 C15 -178.0(6) . . . . ?
C2 C14 O1 Er2 42.8(7) . . . . ?
C3 C2 C14 O1 130.1(7) . . . . ?
C3 C4 C5 C6 -1.1(11) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C4 C5 C6 C7 -174.7(6) . . . . ?
C5 C6 C7 N1 168.1(5) . . . . ?
C6 C1 C2 C3 -1.6(10) . . . . ?
C6 C1 C2 C14 -179.6(7) . . . . ?
C6 C1 O2 Er1 59.4(6) . . . . ?
C6 C1 O2 Er2 -110.4(5) . . . . ?
C6 C7 N1 Er1 -13.8(8) . . . . ?
C6 C7 N1 N2 -177.4(5) . . . . ?
C7 N1 N2 C8 160.4(4) . . . . ?
C8 C9 C10 C11 174.4(7) . . . . ?
C8 C9 C13 C12 -176.0(6) . . . . ?
C9 C8 N2 N1 -177.0(5) . . . . ?
C9 C8 O3 Er1 -177.9(4) . . . . ?
C9 C10 C11 N3 1.8(10) . . . . ?
C10 C9 C13 C12 0.9(11) . . . . ?
C10 C11 N3 C12 0.1(8) . . . . ?
C13 C9 C10 C11 -2.3(10) . . . . ?
C13 C12 N3 C11 -1.5(8) . . . . ?
C14 C2 C3 C4 178.5(7) . . . . ?
C15 C4 C5 C6 177.6(6) . . . . ?
C16 C17 C18 C19 1.9(10) . . . . ?
C16 C17 C29 O4 -35.4(10) . . . . ?
C16 C21 C22 N4 -20.5(11) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C17 C16 C21 C22 -171.2(7) . . . . ?
C17 C16 O5 Er1 -150.5(4) . . . . ?
C17 C16 O5 Er3 46.7(6) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C17 C18 C19 C30 179.9(6) . . . . ?
C17 C29 O4 Er3 56.2(6) . . . . ?
C17 C29 O4 Er4 -58.0(6) . . . . ?
C17 C29 O4 Er5 176.6(4) . . . . ?
C18 C17 C29 O4 131.8(6) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
C19 C20 C21 C16 0.7(10) . . . . ?
C19 C20 C21 C22 172.7(6) . . . . ?
C20 C21 C22 N4 168.0(6) . . . . ?
C21 C16 C17 C18 -1.7(10) . . . . ?
C21 C16 C17 C29 165.2(6) . . . . ?
C21 C16 O5 Er1 24.2(8) . . . . ?
C21 C16 O5 Er3 -138.6(5) . . . . ?
C21 C22 N4 Er1 -12.5(9) . . . . ?
C21 C22 N4 N5 173.8(6) . . . . ?
C22 N4 N5 C23 -179.8(4) . . . . ?
C23 C24 C25 C26 -175.5(7) . . . . ?
C23 C24 C28 C27 -178.6(7) . . . . ?
C24 C23 N5 N4 -178.3(4) . . . . ?
C24 C23 O6 Er1 163.8(4) . . . . ?
C24 C25 C26 N6 -8.3(11) . . . . ?
C25 C24 C28 C27 4.5(11) . . . . ?
C25 C26 N6 C27 10.0(9) . . . . ?
C28 C24 C25 C26 1.3(11) . . . . ?
C28 C27 N6 C26 -4.2(9) . . . . ?
C29 C17 C18 C19 -166.7(6) . . . . ?
C30 C19 C20 C21 178.8(6) . . . . ?
C31 C32 C33 C34 -4.5(9) . . . . ?
C31 C32 C44 O7 -53.7(8) . . . . ?
C31 C36 C37 N7 -11.5(10) . . . . ?
C32 C31 C36 C35 1.6(9) . . . . ?
C32 C31 C36 C37 -175.9(5) . . . . ?
C32 C31 O8 Er3 42.7(6) . . . . ?
C32 C31 O8 Er4 -151.6(3) . . . . ?
C32 C33 C34 C35 2.5(10) . . . . ?
C32 C33 C34 C45 -173.9(6) . . . . ?
C32 C44 O7 Er1 -49.1(6) . . . . ?
C32 C44 O7 Er2 -177.7(3) . . . . ?
C32 C44 O7 Er3 74.6(5) . . . . ?
C33 C32 C44 O7 120.6(6) . . . . ?
C33 C34 C35 C36 1.8(10) . . . . ?
C34 C35 C36 C31 -3.8(10) . . . . ?
C34 C35 C36 C37 173.8(6) . . . . ?
C35 C36 C37 N7 171.0(6) . . . . ?
C36 C31 C32 C33 2.3(9) . . . . ?
C36 C31 C32 C44 176.8(6) . . . . ?
C36 C31 O8 Er3 -144.2(5) . . . . ?
C36 C31 O8 Er4 21.5(8) . . . . ?
C36 C37 N7 Er4 -19.1(8) . . . . ?
C36 C37 N7 N8 173.1(5) . . . . ?
C37 N7 N8 C38 -173.8(4) . . . . ?
C38 C39 C40 C41 177.9(6) . . . . ?
C38 C39 C43 C42 -176.6(7) . . . . ?
C39 C38 N8 N7 174.0(4) . . . . ?
C39 C38 O9 Er4 169.2(4) . . . . ?
C39 C40 C41 N9 -0.1(11) . . . . ?
C39 C40 C41 N9A -0.1(11) . . . . ?
C40 C39 C43 C42 3.7(11) . . . . ?
C40 C41 N9 C42 1.5(9) . . . . ?
C40 C41 N9A C42 1.5(9) . . . . ?
C43 C39 C40 C41 -2.4(11) . . . . ?
C43 C42 N9 C41 -0.3(9) . . . . ?
C43 C42 N9A C41 -0.3(9) . . . . ?
C44 C32 C33 C34 -179.2(6) . . . . ?
C45 C34 C35 C36 178.5(6) . . . . ?
C46 C47 C48 C49 1.4(10) . . . . ?
C46 C47 C59 O10 -64.8(8) . . . . ?
C46 C51 C52 N10 -17.2(11) . . . . ?
C47 C46 C51 C50 1.7(9) . . . . ?
C47 C46 C51 C52 -168.9(6) . . . . ?
C47 C46 O11 Er2 -159.4(4) . . . . ?
C47 C46 O11 Er3 46.9(6) . . . . ?
C47 C48 C49 C50 -1.0(11) . . . . ?
C47 C48 C49 C60 -178.3(6) . . . . ?
C47 C59 O10 Er3 73.8(6) . . . . ?
C47 C59 O10 Er4 -171.5(4) . . . . ?
C47 C59 O10 Er5 -38.5(7) . . . . ?
C48 C47 C59 O10 108.3(7) . . . . ?
C48 C49 C50 C51 1.1(11) . . . . ?
C49 C50 C51 C46 -1.4(10) . . . . ?
C49 C50 C51 C52 170.1(7) . . . . ?
C50 C51 C52 N10 171.9(6) . . . . ?
C51 C46 C47 C48 -1.7(9) . . . . ?
C51 C46 C47 C59 171.2(6) . . . . ?
C51 C46 O11 Er2 22.8(7) . . . . ?
C51 C46 O11 Er3 -131.0(5) . . . . ?
C51 C52 N10 Er2 -4.8(9) . . . . ?
C51 C52 N10 N11 176.0(6) . . . . ?
C52 N10 N11 C53 171.8(4) . . . . ?
C53 C54 C55 C56 178.4(7) . . . . ?
C53 C54 C58 C57 -178.4(7) . . . . ?
C54 C53 N11 N10 -171.3(5) . . . . ?
C54 C53 O12 Er2 171.8(5) . . . . ?
C54 C55 C56 N12 -1.4(10) . . . . ?
C55 C54 C58 C57 -2.6(12) . . . . ?
C55 C56 N12 C57 0.0(8) . . . . ?
C58 C54 C55 C56 2.7(11) . . . . ?
C58 C57 N12 C56 0.2(8) . . . . ?
C59 C47 C48 C49 -171.5(6) . . . . ?
C60 C49 C50 C51 178.5(6) . . . . ?
C61 C62 C63 C64 -0.1(10) . . . . ?
C61 C62 C74 O13 -65.8(8) . . . . ?
C61 C66 C67 N13 -19.1(10) . . . . ?
C62 C61 C66 C65 -2.2(9) . . . . ?
C62 C61 C66 C67 -178.2(6) . . . . ?
C62 C61 O14 Er3 35.9(7) . . . . ?
C62 C61 O14 Er5 -147.4(4) . . . . ?
C62 C63 C64 C65 1.0(11) . . . . ?
C62 C63 C64 C75 174.1(6) . . . . ?
C62 C74 O13 Er1 -173.6(3) . . . . ?
C62 C74 O13 Er2 -37.3(7) . . . . ?
C62 C74 O13 Er3 79.3(5) . . . . ?
C63 C62 C74 O13 117.8(6) . . . . ?
C63 C64 C65 C66 -2.5(10) . . . . ?
C64 C65 C66 C61 3.1(10) . . . . ?
C64 C65 C66 C67 179.8(6) . . . . ?
C65 C66 C67 N13 164.7(5) . . . . ?
C66 C61 C62 C63 0.7(10) . . . . ?
C66 C61 C62 C74 -175.7(6) . . . . ?
C66 C61 O14 Er3 -146.4(4) . . . . ?
C66 C61 O14 Er5 30.2(8) . . . . ?
C66 C67 N13 Er5 1.2(7) . . . . ?
C66 C67 N13 N14 177.8(5) . . . . ?
C67 N13 N14 C68 -167.7(4) . . . . ?
C68 C69 C70 C71 179.5(6) . . . . ?
C68 C69 C73 C72 -179.4(6) . . . . ?
C69 C68 N14 N13 180.0(5) . . . . ?
C69 C68 O15 Er5 167.7(4) . . . . ?
C69 C70 C71 N15 -1.9(9) . . . . ?
C70 C69 C73 C72 -1.6(9) . . . . ?
C70 C71 N15 C72 1.8(7) . . . . ?
C73 C69 C70 C71 1.8(9) . . . . ?
C73 C72 N15 C71 -1.7(8) . . . . ?
C74 C62 C63 C64 176.4(6) . . . . ?
C75 C64 C65 C66 -175.5(6) . . . . ?
C76 C77 C78 C79 -2.5(10) . . . . ?
C76 C77 C89 O16 -56.1(6) . . . . ?
C76 C77 C89 O16A -56.1(6) . . . . ?
C76 C81 C82 N16 -21.2(9) . . . . ?
C77 C76 C81 C80 -4.3(7) . . . . ?
C77 C76 C81 C82 177.5(4) . . . . ?
C77 C76 O17 Er4 42.0(7) . . . . ?
C77 C76 O17 Er5 -133.6(4) . . . . ?
C77 C78 C79 C80 1.6(10) . . . . ?
C77 C78 C79 C90 -180.0(5) . . . . ?
C77 C89 O16 Er4 76.1(4) . . . . ?
C77 C89 O16A Er4 76.1(4) . . . . ?
C78 C77 C89 O16 122.5(5) . . . . ?
C78 C77 C89 O16A 122.5(5) . . . . ?
C78 C79 C80 C81 -2.1(9) . . . . ?
C79 C80 C81 C76 3.5(7) . . . . ?
C79 C80 C81 C82 -178.3(4) . . . . ?
C80 C81 C82 N16 160.6(5) . . . . ?
C81 C76 C77 C78 3.8(9) . . . . ?
C81 C76 C77 C89 -177.7(4) . . . . ?
C81 C76 O17 Er4 -145.3(3) . . . . ?
C81 C76 O17 Er5 39.1(6) . . . . ?
C81 C82 N16 Er5 -6.5(8) . . . . ?
C81 C82 N16 N17 175.5(5) . . . . ?
C82 N16 N17 C83 176.9(4) . . . . ?
C83 C84 C85 C86 179.3(6) . . . . ?
C83 C84 C88 C87 -179.3(6) . . . . ?
C84 C83 N17 N16 -176.5(4) . . . . ?
C84 C83 O18 Er5 173.9(4) . . . . ?
C84 C85 C86 N18 -1.2(10) . . . . ?
C84 C85 C86 N18A -1.2(10) . . . . ?
C85 C84 C88 C87 -0.8(11) . . . . ?
C85 C86 N18 C87 1.3(8) . . . . ?
C85 C86 N18A C87 1.3(8) . . . . ?
C88 C84 C85 C86 0.9(10) . . . . ?
C88 C87 N18 C86 -1.2(8) . . . . ?
C88 C87 N18A C86 -1.2(8) . . . . ?
C89 C77 C78 C79 178.9(5) . . . . ?
C90 C79 C80 C81 179.3(4) . . . . ?
C93 C94 C95 C96 -3.1(11) . . . . ?
C93 C94 C106 O21 -34.5(10) . . . . ?
C93 C98 C99 N19 0.0(11) . . . . ?
C94 C93 C98 C97 4.4(12) . . . . ?
C94 C93 C98 C99 -175.8(7) . . . . ?
C94 C95 C96 C97 0.7(11) . . . . ?
C94 C95 C96 C107 -176.0(7) . . . . ?
C95 C94 C106 O21 143.3(6) . . . . ?
C95 C96 C97 C98 4.2(11) . . . . ?
C96 C97 C98 C93 -6.8(12) . . . . ?
C96 C97 C98 C99 173.4(7) . . . . ?
C97 C98 C99 N19 179.8(6) . . . . ?
C98 C93 C94 C95 0.7(11) . . . . ?
C98 C93 C94 C106 178.5(7) . . . . ?
C98 C99 N19 N20 -161.8(6) . . . . ?
C99 N19 N20 C100 167.3(5) . . . . ?
C100 C101 C102 C103 -178.7(7) . . . . ?
C100 C101 C105 C104 -177.8(7) . . . . ?
C101 C100 N20 N19 -175.6(6) . . . . ?
C101 C102 C103 N21 -1.1(11) . . . . ?
C102 C101 C105 C104 2.3(12) . . . . ?
C102 C103 N21 C104 -2.3(9) . . . . ?
C105 C101 C102 C103 1.1(12) . . . . ?
C105 C104 N21 C103 6.0(9) . . . . ?
C106 C94 C95 C96 179.0(7) . . . . ?
C107 C96 C97 C98 -178.9(7) . . . . ?
C108 C109 C110 C111 2.2(12) . . . . ?
C108 C109 C121 O24 -75.4(9) . . . . ?
C108 C113 C114 N22 6.8(12) . . . . ?
C109 C108 C113 C112 2.9(13) . . . . ?
C109 C108 C113 C114 175.8(8) . . . . ?
C109 C110 C111 C112 0.2(12) . . . . ?
C109 C110 C111 C122 179.0(8) . . . . ?
C110 C109 C121 O24 110.5(8) . . . . ?
C110 C111 C112 C113 -1.3(11) . . . . ?
C111 C112 C113 C108 -0.3(12) . . . . ?
C111 C112 C113 C114 -173.4(7) . . . . ?
C112 C113 C114 N22 179.8(6) . . . . ?
C113 C108 C109 C110 -3.8(13) . . . . ?
C113 C108 C109 C121 -178.2(8) . . . . ?
C113 C114 N22 N23 -177.5(6) . . . . ?
C114 N22 N23 C115 163.5(5) . . . . ?
C115 C116 C117 C118 174.9(7) . . . . ?
C115 C116 C120 C119 -172.7(7) . . . . ?
C116 C115 N23 N22 -178.3(6) . . . . ?
C116 C117 C118 N24 -0.7(11) . . . . ?
C117 C116 C120 C119 1.9(12) . . . . ?
C117 C118 N24 C119 -2.0(8) . . . . ?
C120 C116 C117 C118 0.8(12) . . . . ?
C120 C119 N24 C118 4.6(9) . . . . ?
C121 C109 C110 C111 176.5(8) . . . . ?
C122 C111 C112 C113 179.8(7) . . . . ?
Er1 N1 N2 C8 -5.4(6) . . . . ?
Er1 N4 N5 C23 5.6(6) . . . . ?
Er2 N10 N11 C53 -7.5(6) . . . . ?
Er4 N7 N8 C38 17.1(6) . . . . ?
Er5 N13 N14 C68 9.1(6) . . . . ?
Er5 N16 N17 C83 -1.4(5) . . . . ?
N2 C8 C9 C10 16.4(11) . . . . ?
N2 C8 C9 C13 -166.8(6) . . . . ?
N2 C8 O3 Er1 3.4(6) . . . . ?
N3 C12 C13 C9 1.0(11) . . . . ?
N5 C23 C24 C25 6.7(9) . . . . ?
N5 C23 C24 C28 -170.1(6) . . . . ?
N5 C23 O6 Er1 -29.0(6) . . . . ?
N6 C27 C28 C24 -3.0(11) . . . . ?
N8 C38 C39 C40 -27.9(9) . . . . ?
N8 C38 C39 C43 152.3(6) . . . . ?
N8 C38 O9 Er4 -13.6(7) . . . . ?
N9 C42 C43 C39 -2.3(11) . . . . ?
N11 C53 C54 C55 178.0(6) . . . . ?
N11 C53 C54 C58 -6.1(10) . . . . ?
N11 C53 O12 Er2 -13.6(8) . . . . ?
N12 C57 C58 C54 1.0(11) . . . . ?
N14 C68 C69 C70 -8.4(9) . . . . ?
N14 C68 C69 C73 169.4(5) . . . . ?
N14 C68 O15 Er5 -15.2(7) . . . . ?
N15 C72 C73 C69 1.5(9) . . . . ?
N17 C83 C84 C85 -13.6(9) . . . . ?
N17 C83 C84 C88 164.8(5) . . . . ?
N17 C83 O18 Er5 -8.5(7) . . . . ?
N18 C87 C88 C84 1.0(10) . . . . ?
N20 C100 C101 C102 -170.3(6) . . . . ?
N20 C100 C101 C105 9.9(12) . . . . ?
N21 C104 C105 C101 -6.0(11) . . . . ?
N23 C115 C116 C117 -0.3(13) . . . . ?
N23 C115 C116 C120 173.9(6) . . . . ?
N24 C119 C120 C116 -4.6(11) . . . . ?
O2 C1 C2 C3 -172.1(5) . . . . ?
O2 C1 C2 C14 9.9(10) . . . . ?
O2 C1 C6 C5 171.6(5) . . . . ?
O2 C1 C6 C7 -13.9(9) . . . . ?
O3 C8 C9 C10 -162.1(6) . . . . ?
O3 C8 C9 C13 14.6(10) . . . . ?
O3 C8 N2 N1 1.7(6) . . . . ?
O5 C16 C17 C18 172.9(5) . . . . ?
O5 C16 C17 C29 -20.2(9) . . . . ?
O5 C16 C21 C20 -173.5(5) . . . . ?
O5 C16 C21 C22 14.8(10) . . . . ?
O6 C23 C24 C25 174.1(6) . . . . ?
O6 C23 C24 C28 -2.7(9) . . . . ?
O6 C23 N5 N4 14.8(6) . . . . ?
O8 C31 C32 C33 175.8(5) . . . . ?
O8 C31 C32 C44 -9.7(8) . . . . ?
O8 C31 C36 C35 -171.1(5) . . . . ?
O8 C31 C36 C37 11.4(9) . . . . ?
O9 C38 C39 C40 149.5(6) . . . . ?
O9 C38 C39 C43 -30.3(9) . . . . ?
O9 C38 N8 N7 -3.3(6) . . . . ?
O11 C46 C47 C48 -179.7(5) . . . . ?
O11 C46 C47 C59 -6.7(8) . . . . ?
O11 C46 C51 C50 179.6(5) . . . . ?
O11 C46 C51 C52 9.0(10) . . . . ?
O12 C53 C54 C55 -6.8(11) . . . . ?
O12 C53 C54 C58 169.1(6) . . . . ?
O12 C53 N11 N10 13.9(7) . . . . ?
O14 C61 C62 C63 178.5(5) . . . . ?
O14 C61 C62 C74 2.1(9) . . . . ?
O14 C61 C66 C65 -179.9(5) . . . . ?
O14 C61 C66 C67 4.2(10) . . . . ?
O15 C68 C69 C70 168.9(6) . . . . ?
O15 C68 C69 C73 -13.3(8) . . . . ?
O15 C68 N14 N13 2.9(6) . . . . ?
O17 C76 C77 C78 176.6(5) . . . . ?
O17 C76 C77 C89 -4.9(9) . . . . ?
O17 C76 C81 C80 -176.7(4) . . . . ?
O17 C76 C81 C82 5.1(6) . . . . ?
O18 C83 C84 C85 164.0(6) . . . . ?
O18 C83 C84 C88 -17.6(9) . . . . ?
O18 C83 N17 N16 5.9(6) . . . . ?
O22 C93 C94 C95 -171.6(6) . . . . ?
O22 C93 C94 C106 6.3(10) . . . . ?
O22 C93 C98 C97 176.2(6) . . . . ?
O22 C93 C98 C99 -4.0(12) . . . . ?
O23 C100 C101 C102 20.1(10) . . . . ?
O23 C100 C101 C105 -159.7(7) . . . . ?
O23 C100 N20 N19 -5.9(7) . . . . ?
O25 C108 C109 C110 -174.7(7) . . . . ?
O25 C108 C109 C121 11.0(12) . . . . ?
O25 C108 C113 C112 172.8(7) . . . . ?
O25 C108 C113 C114 -14.3(13) . . . . ?
O26 C115 C116 C117 -177.0(7) . . . . ?
O26 C115 C116 C120 -2.8(12) . . . . ?
O26 C115 N23 N22 -1.4(7) . . . . ?
N9A C42 C43 C39 -2.3(11) . . . . ?
N18A C87 C88 C84 1.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2060404'
loop_
_audit_author_name
_audit_author_address
'Eu complexe'
;Huanghuai University
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H46 Eu2 N9 O12, N O3'
_chemical_formula_sum            'C45 H46 Eu2 N10 O15'
_chemical_formula_weight         1270.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.693(6)
_cell_length_b                   16.389(5)
_cell_length_c                   24.679(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.611(5)
_cell_angle_gamma                90
_cell_volume                     6821(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2764
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49840
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.730
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8487
_reflns_number_total             14822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         14822
_refine_ls_number_restraints     1103
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+5.1844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{O2, O2A}
{N12, N12A}
{O8, O8A}
3. Restrained distances
 O9B-N14B \\sim O11B-N14B \\sim O12B-N14B \\sim O12A-N14A \\sim O11A-N14A \\sim
O9A-N14A
 with sigma of 0.02
 O12B-O11B \\sim O9B-O12B \\sim O9B-O11B
 with sigma of 0.02
4. Restrained planarity
 N14B, O9B, O11B, O12B
 with sigma of 0.1
 N14A, O12A, O11A, O9A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N14A \\sim O11A \\sim O12A \\sim O9A \\sim O11B \\sim O9B \\sim N14B \\sim
O12B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11A) \\sim Ueq, Uanis(N14A) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O9A)
\\sim Ueq, Uanis(O12B) \\sim Ueq, Uanis(N14B) \\sim Ueq, Uanis(O9B) \\sim Ueq,
Uanis(O11B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) = Uanis(O8A)
Uanis(N12) = Uanis(N12A)
Uanis(O2) = Uanis(O2A)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(N14B)=Sof(O9B)=Sof(O11B)=Sof(O12B)=1-FVAR(1)
 Sof(O11A)=Sof(N14A)=Sof(O12A)=Sof(O9A)=FVAR(1)
 Fixed Sof: N12(0.5) O2(0.5) O8(0.5) O2A(0.5) N12A(0.5) O8A(0.5)
8.a Riding coordinates:
 O4(H4B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
8.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C37(H37A,H37B), C22(H22A,H22B)
8.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C32(H32),
 C34(H34), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C16(H16), C18(H18),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), N4(H4A), N11(H11), N8(H8)
8.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7178(6) 0.2868(6) 0.8671(5) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.7729(7) 0.2292(7) 0.8956(5) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.825647 0.245692 0.914840 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7516(7) 0.1469(7) 0.8964(5) 0.050(3) Uani 1 1 d . . . . .
C4 C 0.6760(7) 0.1253(6) 0.8694(5) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.661223 0.069976 0.871529 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6180(6) 0.1799(6) 0.8383(4) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.6412(6) 0.2627(6) 0.8398(5) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.7390(6) 0.3746(6) 0.8628(6) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.795846 0.382714 0.883599 0.060 Uiso 1 1 calc R U . A 1
H7B H 0.730694 0.388667 0.822449 0.060 Uiso 1 1 calc R U . A 1
C8 C 0.8138(9) 0.0877(8) 0.9286(7) 0.079(5) Uani 1 1 d . . . . .
H8A H 0.802565 0.070968 0.963472 0.119 Uiso 1 1 calc R U . . .
H8B H 0.866028 0.113837 0.938328 0.119 Uiso 1 1 calc R U . . .
H8C H 0.813463 0.039629 0.904874 0.119 Uiso 1 1 calc R U . . .
C9 C 0.5420(6) 0.1524(6) 0.8086(5) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.529844 0.097044 0.813985 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3652(6) 0.1891(6) 0.7070(5) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.2941(7) 0.1403(6) 0.6782(5) 0.041(2) Uani 1 1 d . . . . .
C12 C 0.2951(8) 0.0543(7) 0.6761(5) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.341024 0.024274 0.696095 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2292(8) 0.0165(7) 0.6452(5) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.230567 -0.041389 0.643430 0.070 Uiso 1 1 calc R U . . .
N6 N 0.1631(6) 0.0527(6) 0.6170(4) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.1610(7) 0.1332(8) 0.6200(6) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.112837 0.160092 0.600456 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2250(7) 0.1810(7) 0.6499(5) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.221420 0.238789 0.650914 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5471(6) 0.6109(6) 0.7847(5) 0.0428(17) Uani 1 1 d . . . . .
C32 C 0.5768(7) 0.6840(6) 0.7703(6) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.560593 0.733819 0.782950 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6279(7) 0.6869(7) 0.7389(6) 0.053(2) Uani 1 1 d . . . . .
C34 C 0.6507(7) 0.6119(7) 0.7204(6) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.687287 0.611798 0.699068 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6211(6) 0.5389(6) 0.7327(5) 0.0418(18) Uani 1 1 d . . . . .
C36 C 0.5692(6) 0.5367(5) 0.7629(5) 0.0382(18) Uani 1 1 d . . . . .
C37 C 0.4921(6) 0.6075(6) 0.8189(5) 0.0448(18) Uani 1 1 d . . . . .
H37A H 0.481071 0.663640 0.829276 0.054 Uiso 1 1 calc R U . B 1
H37B H 0.441338 0.583157 0.795886 0.054 Uiso 1 1 calc R U . B 1
C38 C 0.6590(8) 0.7652(7) 0.7249(5) 0.054(2) Uani 1 1 d . U . . .
H38A H 0.618121 0.792185 0.694256 0.081 Uiso 1 1 calc R U . . .
H38B H 0.705813 0.754873 0.712609 0.081 Uiso 1 1 calc R U . . .
H38C H 0.673587 0.800307 0.758627 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6479(6) 0.4683(6) 0.7087(5) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.688622 0.474414 0.691232 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6226(7) 0.2639(6) 0.6814(6) 0.050(2) Uani 1 1 d . . . . .
C41 C 0.6616(8) 0.1975(7) 0.6608(6) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.7141(8) 0.2076(8) 0.6322(6) 0.062(3) Uani 1 1 d . . . . .
H42 H 0.727069 0.260906 0.622799 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7500(9) 0.1392(7) 0.6161(6) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.785764 0.147422 0.594642 0.072 Uiso 1 1 calc R U . C 1
N12 N 0.7363(7) 0.0653(6) 0.6294(6) 0.067(3) Uani 0.5 1 d . . P D 1
C44 C 0.6874(10) 0.0565(8) 0.6585(8) 0.086(5) Uani 1 1 d . . . . .
H44 H 0.677226 0.002894 0.669194 0.104 Uiso 1 1 calc R U . D 1
C45 C 0.6494(9) 0.1199(7) 0.6748(7) 0.073(4) Uani 1 1 d . . . . .
H45 H 0.613920 0.109512 0.696207 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3009(6) 0.3890(6) 0.7582(4) 0.0350(17) Uani 1 1 d . . . . .
C16 C 0.2231(6) 0.3608(6) 0.7516(5) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.180173 0.386507 0.724065 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2067(7) 0.2973(8) 0.7835(6) 0.058(3) Uani 1 1 d . . . . .
C18 C 0.2698(6) 0.2645(7) 0.8235(6) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.260388 0.221048 0.846121 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3475(6) 0.2909(6) 0.8332(5) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.3627(6) 0.3539(5) 0.7998(5) 0.0352(19) Uani 1 1 d . . . . .
C23 C 0.1242(7) 0.2685(8) 0.7730(5) 0.051(2) Uani 1 1 d . U . . .
H23A H 0.109493 0.232824 0.739636 0.077 Uiso 1 1 calc R U . . .
H23B H 0.088284 0.315545 0.766299 0.077 Uiso 1 1 calc R U . . .
H23C H 0.120146 0.238214 0.806283 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4087(6) 0.2516(7) 0.8786(5) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.395407 0.203948 0.895667 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5989(6) 0.2605(6) 0.9658(5) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.6528(6) 0.2114(6) 1.0109(5) 0.041(2) Uani 1 1 d . . . . .
C27 C 0.6265(7) 0.1527(6) 1.0416(5) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.571629 0.140575 1.033194 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6818(7) 0.1130(8) 1.0840(6) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.663665 0.074830 1.106304 0.073 Uiso 1 1 calc R U . . .
N9 N 0.7591(6) 0.1242(6) 1.0962(4) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.7829(7) 0.1781(8) 1.0662(5) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.838268 0.186188 1.073897 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7320(6) 0.2240(7) 1.0240(5) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.752153 0.264085 1.004235 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3197(6) 0.4572(6) 0.7248(5) 0.0441(19) Uani 1 1 d . . . . .
H22A H 0.269939 0.479249 0.698640 0.053 Uiso 1 1 calc R U . . .
H22B H 0.346184 0.501517 0.750953 0.053 Uiso 1 1 calc R U . . .
Eu1 Eu 0.55131(3) 0.41591(3) 0.87567(2) 0.03573(18) Uani 1 1 d . . . . .
Eu2 Eu 0.49033(3) 0.34654(3) 0.73147(2) 0.03429(18) Uani 1 1 d . . . . .
N4 N 0.4179(6) 0.1520(5) 0.7501(4) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.409380 0.103318 0.762107 0.065 Uiso 1 1 calc R U . . .
N5 N 0.4873(5) 0.1952(5) 0.7748(4) 0.0374(14) Uani 1 1 d . . . . .
N11 N 0.6534(6) 0.3380(5) 0.6845(4) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.693120 0.349413 0.671263 0.055 Uiso 1 1 calc R U . . .
N10 N 0.6179(5) 0.3974(5) 0.7104(4) 0.0410(13) Uani 1 1 d . . . . .
N8 N 0.5287(5) 0.2317(5) 0.9384(4) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.513187 0.183552 0.946694 0.055 Uiso 1 1 calc R U . . .
N13 N 0.4804(5) 0.2789(5) 0.8966(4) 0.0393(15) Uani 1 1 d . . . . .
N14B N 0.408(2) 0.3123(19) 1.0173(14) 0.097(4) Uani 0.274(15) 1 d D U P E 2
O1 O 0.5869(4) 0.3195(4) 0.8175(3) 0.0370(10) Uani 1 1 d . . . . .
O2 O 0.6929(4) 0.4275(4) 0.8856(3) 0.0445(13) Uani 0.5 1 d . . P F 1
O3 O 0.3767(4) 0.2578(4) 0.6906(3) 0.0364(13) Uani 1 1 d . . . . .
O4 O 0.3696(4) 0.4311(4) 0.6932(3) 0.0376(12) Uani 1 1 d . . . . .
H4B H 0.335829 0.401417 0.660925 0.045 Uiso 1 1 d R U . . .
O5 O 0.4367(4) 0.3796(4) 0.8066(3) 0.0344(10) Uani 1 1 d . . . . .
O6 O 0.6207(4) 0.3281(4) 0.9528(3) 0.0445(14) Uani 1 1 d . . . . .
O7 O 0.5400(4) 0.4693(4) 0.7780(3) 0.0374(10) Uani 1 1 d . . . . .
O8 O 0.5224(5) 0.5619(4) 0.8682(4) 0.0500(14) Uani 0.5 1 d . . P F 1
O9B O 0.447(3) 0.366(2) 1.005(2) 0.096(5) Uani 0.274(15) 1 d D U P E 2
O11B O 0.434(3) 0.244(2) 1.027(2) 0.103(5) Uani 0.274(15) 1 d D U P E 2
O12B O 0.342(2) 0.328(2) 1.0186(19) 0.100(5) Uani 0.274(15) 1 d D U P E 2
O10 O 0.5637(5) 0.2477(4) 0.6968(4) 0.0491(14) Uani 1 1 d . . . . .
O1W O 0.4632(5) 0.3768(6) 0.6319(3) 0.0555(16) Uani 1 1 d . . . . .
H1WA H 0.426798 0.412501 0.622064 0.083 Uiso 1 1 d R U . . .
H1WB H 0.505058 0.395111 0.626094 0.083 Uiso 1 1 d R U . . .
O2W O 0.4577(5) 0.4463(4) 0.9271(3) 0.0491(14) Uani 1 1 d . . . . .
H2WA H 0.482892 0.461751 0.960571 0.074 Uiso 1 1 d R U . . .
H2WB H 0.426722 0.484071 0.910051 0.074 Uiso 1 1 d R U . . .
O3W O 0.6262(5) 0.4921(5) 0.9631(4) 0.0635(18) Uani 1 1 d . . . . .
H3WA H 0.675111 0.479919 0.971477 0.095 Uiso 1 1 d R U . . .
H3WB H 0.620411 0.543069 0.956737 0.095 Uiso 1 1 d R U . . .
O11A O 0.4042(12) 0.2387(10) 1.0006(8) 0.106(4) Uani 0.726(15) 1 d D U P E 1
N14A N 0.4239(11) 0.2991(10) 1.0303(7) 0.088(3) Uani 0.726(15) 1 d D U P E 1
O12A O 0.4078(11) 0.2970(10) 1.0741(7) 0.102(4) Uani 0.726(15) 1 d D U P E 1
O9A O 0.4685(12) 0.3530(11) 1.0303(8) 0.097(4) Uani 0.726(15) 1 d D U P E 1
O2A O 0.6929(4) 0.4275(4) 0.8856(3) 0.0445(13) Uani 0.5 1 d . . P F 2
N12A N 0.7363(7) 0.0653(6) 0.6294(6) 0.067(3) Uani 0.5 1 d . . P D 2
O8A O 0.5224(5) 0.5619(4) 0.8682(4) 0.0500(14) Uani 0.5 1 d . . P F 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
C1 C2 1.386(14) . ?
C1 C6 1.376(13) . ?
C1 C7 1.499(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(16) . ?
C3 C4 1.349(16) . ?
C3 C8 1.502(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(14) . ?
C5 C6 1.415(13) . ?
C5 C9 1.397(14) . ?
C6 O1 1.332(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 O2 1.417(14) . ?
C7 O2A 1.417(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 N5 1.280(12) . ?
C10 C11 1.478(14) . ?
C10 N4 1.330(13) . ?
C10 O3 1.236(12) . ?
C11 C12 1.411(15) . ?
C11 C15 1.381(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.337(15) . ?
C13 H13 0.9500 . ?
C13 N6 1.308(16) . ?
N6 C14 1.324(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(15) . ?
C15 H15 0.9500 . ?
C31 C32 1.397(15) . ?
C31 C36 1.434(15) . ?
C31 C37 1.469(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.356(17) . ?
C33 C34 1.413(17) . ?
C33 C38 1.476(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(15) . ?
C35 C36 1.346(16) . ?
C35 C39 1.445(16) . ?
C36 O7 1.320(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 O8 1.388(13) . ?
C37 O8A 1.388(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 N10 1.283(13) . ?
C40 C41 1.460(16) . ?
C40 Eu2 3.253(12) . ?
C40 N11 1.324(13) . ?
C40 O10 1.240(14) . ?
C41 C42 1.336(18) . ?
C41 C45 1.352(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.404(17) . ?
C43 H43 0.9500 . ?
C43 N12 1.297(16) . ?
C43 N12A 1.297(16) . ?
N12 C44 1.290(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(18) . ?
C44 N12A 1.290(18) . ?
C45 H45 0.9500 . ?
C21 C16 1.413(14) . ?
C21 C20 1.379(13) . ?
C21 C22 1.486(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(17) . ?
C17 C18 1.358(16) . ?
C17 C23 1.480(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(15) . ?
C19 C20 1.397(15) . ?
C19 C24 1.452(14) . ?
C20 O5 1.336(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 N13 1.291(13) . ?
C25 C26 1.468(14) . ?
C25 N8 1.310(13) . ?
C25 O6 1.246(12) . ?
C26 C27 1.388(16) . ?
C26 C30 1.355(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(15) . ?
C28 H28 0.9500 . ?
C28 N9 1.321(15) . ?
N9 C29 1.300(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(15) . ?
C30 H30 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O4 1.409(14) . ?
Eu1 Eu2 3.5774(13) . ?
Eu1 N13 2.698(8) . ?
Eu1 O1 2.346(7) . ?
Eu1 O2 2.450(7) . ?
Eu1 O5 2.298(6) . ?
Eu1 O6 2.405(7) . ?
Eu1 O7 2.514(7) . ?
Eu1 O8 2.442(7) . ?
Eu1 O2W 2.423(8) . ?
Eu1 O3W 2.497(8) . ?
Eu1 O2A 2.450(7) . ?
Eu1 O8A 2.442(7) . ?
Eu2 N5 2.707(8) . ?
Eu2 N10 2.602(9) . ?
Eu2 O1 2.329(6) . ?
Eu2 O3 2.438(6) . ?
Eu2 O4 2.481(6) . ?
Eu2 O5 2.387(8) . ?
Eu2 O7 2.352(6) . ?
Eu2 O10 2.391(7) . ?
Eu2 O1W 2.409(8) . ?
Eu2 H1WA 2.8082 . ?
Eu2 H1WB 2.8062 . ?
N4 H4A 0.8800 . ?
N4 N5 1.388(11) . ?
N11 H11 0.8800 . ?
N11 N10 1.412(13) . ?
N8 H8 0.8800 . ?
N8 N13 1.363(11) . ?
N14B O9B 1.201(17) . ?
N14B O11B 1.207(17) . ?
N14B O12B 1.199(17) . ?
O4 H4B 0.9695 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O11A N14A 1.217(13) . ?
N14A O12A 1.199(14) . ?
N14A O9A 1.184(13) . ?

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
C2 C1 C7 122.5(9) . . ?
C6 C1 C2 119.4(10) . . ?
C6 C1 C7 118.1(9) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(10) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C8 118.2(11) . . ?
C4 C3 C2 118.4(10) . . ?
C4 C3 C8 123.4(11) . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.8(10) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 116.0(9) . . ?
C9 C5 C4 120.7(9) . . ?
C9 C5 C6 123.2(9) . . ?
C1 C6 C5 121.5(9) . . ?
O1 C6 C1 118.8(8) . . ?
O1 C6 C5 119.5(8) . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O2 C7 C1 111.9(10) . . ?
O2 C7 H7A 109.2 . . ?
O2 C7 H7B 109.2 . . ?
O2A C7 C1 111.9(10) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9 117.2 . . ?
N5 C9 C5 125.7(9) . . ?
N5 C9 H9 117.2 . . ?
N4 C10 C11 115.3(9) . . ?
O3 C10 C11 122.4(9) . . ?
O3 C10 N4 122.2(9) . . ?
C12 C11 C10 122.6(10) . . ?
C15 C11 C10 118.4(9) . . ?
C15 C11 C12 118.9(10) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.7(12) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 117.3 . . ?
N6 C13 C12 125.4(12) . . ?
N6 C13 H13 117.3 . . ?
C13 N6 C14 117.3(10) . . ?
N6 C14 H14 118.0 . . ?
N6 C14 C15 123.9(12) . . ?
C15 C14 H14 118.0 . . ?
C11 C15 C14 116.8(11) . . ?
C11 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C32 C31 C36 117.6(11) . . ?
C32 C31 C37 123.1(10) . . ?
C36 C31 C37 119.2(9) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 123.0(11) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 117.3(11) . . ?
C32 C33 C38 121.6(11) . . ?
C34 C33 C38 121.1(12) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(12) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C39 114.3(11) . . ?
C36 C35 C34 121.0(11) . . ?
C36 C35 C39 124.6(10) . . ?
C35 C36 C31 119.6(9) . . ?
O7 C36 C31 115.3(10) . . ?
O7 C36 C35 124.8(9) . . ?
C31 C37 H37A 109.2 . . ?
C31 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O8 C37 C31 112.1(9) . . ?
O8 C37 H37A 109.2 . . ?
O8 C37 H37B 109.2 . . ?
O8A C37 C31 112.1(9) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 119.3 . . ?
N10 C39 C35 121.5(11) . . ?
N10 C39 H39 119.3 . . ?
C41 C40 Eu2 155.9(8) . . ?
N11 C40 C41 118.2(11) . . ?
N11 C40 Eu2 85.8(7) . . ?
O10 C40 C41 118.5(10) . . ?
O10 C40 Eu2 37.4(5) . . ?
O10 C40 N11 123.3(11) . . ?
C42 C41 C40 124.7(11) . . ?
C42 C41 C45 116.2(12) . . ?
C45 C41 C40 118.9(12) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(12) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 118.7 . . ?
N12 C43 C42 122.6(13) . . ?
N12 C43 H43 118.7 . . ?
N12A C43 C42 122.6(13) . . ?
C44 N12 C43 116.9(12) . . ?
N12 C44 H44 118.2 . . ?
N12 C44 C45 123.6(14) . . ?
C45 C44 H44 118.2 . . ?
N12A C44 C45 123.6(14) . . ?
C41 C45 C44 120.7(14) . . ?
C41 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C16 C21 C22 123.7(9) . . ?
C20 C21 C16 118.5(10) . . ?
C20 C21 C22 117.7(9) . . ?
C21 C16 H16 118.6 . . ?
C17 C16 C21 122.8(10) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C23 120.3(11) . . ?
C18 C17 C16 116.2(11) . . ?
C18 C17 C23 123.5(12) . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.6(12) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 119.1(10) . . ?
C18 C19 C24 117.5(10) . . ?
C20 C19 C24 123.4(9) . . ?
C21 C20 C19 119.7(9) . . ?
O5 C20 C21 119.3(9) . . ?
O5 C20 C19 121.0(8) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24 118.7 . . ?
N13 C24 C19 122.5(10) . . ?
N13 C24 H24 118.7 . . ?
N8 C25 C26 119.4(9) . . ?
O6 C25 C26 120.2(9) . . ?
O6 C25 N8 120.4(9) . . ?
C27 C26 C25 123.1(10) . . ?
C30 C26 C25 118.9(10) . . ?
C30 C26 C27 118.0(10) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 117.9(11) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 117.9 . . ?
N9 C28 C27 124.1(12) . . ?
N9 C28 H28 117.9 . . ?
C29 N9 C28 117.1(10) . . ?
N9 C29 H29 118.3 . . ?
N9 C29 C30 123.5(12) . . ?
C30 C29 H29 118.3 . . ?
C26 C30 C29 119.3(12) . . ?
C26 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O4 C22 C21 111.3(8) . . ?
O4 C22 H22A 109.4 . . ?
O4 C22 H22B 109.4 . . ?
N13 Eu1 Eu2 84.73(19) . . ?
O1 Eu1 Eu2 39.90(15) . . ?
O1 Eu1 N13 77.5(3) . . ?
O1 Eu1 O2 70.0(2) . . ?
O1 Eu1 O6 85.1(3) . . ?
O1 Eu1 O7 66.8(2) . . ?
O1 Eu1 O8 134.6(3) . . ?
O1 Eu1 O2W 144.2(2) . . ?
O1 Eu1 O3W 134.0(3) . . ?
O1 Eu1 O2A 70.0(2) . . ?
O1 Eu1 O8A 134.6(3) . . ?
O2 Eu1 Eu2 96.64(19) . . ?
O2 Eu1 N13 124.5(2) . . ?
O2 Eu1 O7 81.5(2) . . ?
O2 Eu1 O3W 67.4(3) . . ?
O5 Eu1 Eu2 41.16(19) . . ?
O5 Eu1 N13 64.5(2) . . ?
O5 Eu1 O1 73.2(2) . . ?
O5 Eu1 O2 137.8(3) . . ?
O5 Eu1 O6 123.8(2) . . ?
O5 Eu1 O7 65.4(2) . . ?
O5 Eu1 O8 94.6(2) . . ?
O5 Eu1 O2W 81.5(3) . . ?
O5 Eu1 O3W 152.7(3) . . ?
O5 Eu1 O2A 137.8(3) . . ?
O5 Eu1 O8A 94.6(2) . . ?
O6 Eu1 Eu2 121.67(19) . . ?
O6 Eu1 N13 60.4(2) . . ?
O6 Eu1 O2 72.9(3) . . ?
O6 Eu1 O7 147.2(3) . . ?
O6 Eu1 O8 133.7(3) . . ?
O6 Eu1 O2W 88.5(3) . . ?
O6 Eu1 O3W 66.8(3) . . ?
O6 Eu1 O2A 72.9(3) . . ?
O6 Eu1 O8A 133.7(3) . . ?
O7 Eu1 Eu2 40.95(14) . . ?
O7 Eu1 N13 124.5(2) . . ?
O8 Eu1 Eu2 104.0(2) . . ?
O8 Eu1 N13 137.0(3) . . ?
O8 Eu1 O2 96.7(2) . . ?
O8 Eu1 O7 68.4(3) . . ?
O8 Eu1 O3W 67.7(3) . . ?
O2W Eu1 Eu2 122.55(19) . . ?
O2W Eu1 N13 68.9(3) . . ?
O2W Eu1 O2 140.5(3) . . ?
O2W Eu1 O7 124.2(2) . . ?
O2W Eu1 O8 71.2(3) . . ?
O2W Eu1 O3W 73.3(3) . . ?
O2W Eu1 O2A 140.5(3) . . ?
O2W Eu1 O8A 71.2(3) . . ?
O3W Eu1 Eu2 160.0(2) . . ?
O3W Eu1 N13 114.0(3) . . ?
O3W Eu1 O7 121.4(3) . . ?
O2A Eu1 Eu2 96.64(19) . . ?
O2A Eu1 N13 124.5(2) . . ?
O2A Eu1 O7 81.5(2) . . ?
O2A Eu1 O3W 67.4(3) . . ?
O8A Eu1 Eu2 104.0(2) . . ?
O8A Eu1 N13 137.0(3) . . ?
O8A Eu1 O7 68.4(3) . . ?
O8A Eu1 O3W 67.7(3) . . ?
O8A Eu1 O2A 96.7(2) . . ?
C40 Eu2 Eu1 118.3(2) . . ?
C40 Eu2 H1WA 85.4 . . ?
C40 Eu2 H1WB 59.2 . . ?
Eu1 Eu2 H1WA 138.3 . . ?
Eu1 Eu2 H1WB 138.3 . . ?
N5 Eu2 C40 82.6(3) . . ?
N5 Eu2 Eu1 86.24(18) . . ?
N5 Eu2 H1WA 133.0 . . ?
N5 Eu2 H1WB 130.1 . . ?
N10 Eu2 C40 44.8(3) . . ?
N10 Eu2 Eu1 94.5(2) . . ?
N10 Eu2 N5 119.6(3) . . ?
N10 Eu2 H1WA 78.7 . . ?
N10 Eu2 H1WB 52.7 . . ?
O1 Eu2 C40 81.6(3) . . ?
O1 Eu2 Eu1 40.24(17) . . ?
O1 Eu2 N5 64.1(2) . . ?
O1 Eu2 N10 78.6(3) . . ?
O1 Eu2 O3 123.3(2) . . ?
O1 Eu2 O4 139.7(2) . . ?
O1 Eu2 O5 71.9(2) . . ?
O1 Eu2 O7 69.8(2) . . ?
O1 Eu2 O10 82.5(3) . . ?
O1 Eu2 O1W 146.5(3) . . ?
O1 Eu2 H1WA 156.8 . . ?
O1 Eu2 H1WB 130.6 . . ?
O3 Eu2 C40 101.1(3) . . ?
O3 Eu2 Eu1 124.34(18) . . ?
O3 Eu2 N5 60.3(2) . . ?
O3 Eu2 N10 139.9(3) . . ?
O3 Eu2 O4 70.6(2) . . ?
O3 Eu2 H1WA 78.0 . . ?
O3 Eu2 H1WB 94.7 . . ?
O4 Eu2 C40 136.3(3) . . ?
O4 Eu2 Eu1 99.62(17) . . ?
O4 Eu2 N5 123.0(2) . . ?
O4 Eu2 N10 116.3(2) . . ?
O4 Eu2 H1WA 51.0 . . ?
O4 Eu2 H1WB 78.4 . . ?
O5 Eu2 C40 152.9(3) . . ?
O5 Eu2 Eu1 39.31(15) . . ?
O5 Eu2 N5 80.9(3) . . ?
O5 Eu2 N10 131.0(3) . . ?
O5 Eu2 O3 89.2(2) . . ?
O5 Eu2 O4 70.7(2) . . ?
O5 Eu2 O10 144.9(2) . . ?
O5 Eu2 O1W 138.0(3) . . ?
O5 Eu2 H1WA 121.5 . . ?
O5 Eu2 H1WB 145.7 . . ?
O7 Eu2 C40 109.7(3) . . ?
O7 Eu2 Eu1 44.48(18) . . ?
O7 Eu2 N5 129.8(2) . . ?
O7 Eu2 N10 66.7(3) . . ?
O7 Eu2 O3 148.4(2) . . ?
O7 Eu2 O4 81.9(2) . . ?
O7 Eu2 O5 66.7(2) . . ?
O7 Eu2 O10 126.3(3) . . ?
O7 Eu2 O1W 104.6(3) . . ?
O7 Eu2 H1WA 97.0 . . ?
O7 Eu2 H1WB 94.8 . . ?
O10 Eu2 C40 18.4(3) . . ?
O10 Eu2 Eu1 122.6(2) . . ?
O10 Eu2 N5 66.3(3) . . ?
O10 Eu2 N10 63.1(3) . . ?
O10 Eu2 O3 85.2(2) . . ?
O10 Eu2 O4 137.8(3) . . ?
O10 Eu2 O1W 74.7(3) . . ?
O10 Eu2 H1WA 91.1 . . ?
O10 Eu2 H1WB 69.4 . . ?
O1W Eu2 C40 69.1(3) . . ?
O1W Eu2 Eu1 148.9(2) . . ?
O1W Eu2 N5 124.7(3) . . ?
O1W Eu2 N10 69.3(3) . . ?
O1W Eu2 O3 79.4(3) . . ?
O1W Eu2 O4 67.3(3) . . ?
O1W Eu2 H1WA 16.6 . . ?
O1W Eu2 H1WB 16.6 . . ?
H1WA Eu2 H1WB 28.6 . . ?
C10 N4 H4A 122.2 . . ?
C10 N4 N5 115.6(8) . . ?
N5 N4 H4A 122.2 . . ?
C9 N5 Eu2 131.2(7) . . ?
C9 N5 N4 113.6(8) . . ?
N4 N5 Eu2 114.5(6) . . ?
C40 N11 H11 122.4 . . ?
C40 N11 N10 115.3(9) . . ?
N10 N11 H11 122.4 . . ?
C39 N10 Eu2 133.6(8) . . ?
C39 N10 N11 111.4(9) . . ?
N11 N10 Eu2 113.6(6) . . ?
C25 N8 H8 121.1 . . ?
C25 N8 N13 117.8(9) . . ?
N13 N8 H8 121.1 . . ?
C24 N13 Eu1 133.5(7) . . ?
C24 N13 N8 113.0(9) . . ?
N8 N13 Eu1 113.3(6) . . ?
O9B N14B O11B 121.5(15) . . ?
O12B N14B O9B 118.6(15) . . ?
O12B N14B O11B 120.0(15) . . ?
C6 O1 Eu1 120.8(6) . . ?
C6 O1 Eu2 138.4(6) . . ?
Eu2 O1 Eu1 99.9(2) . . ?
C7 O2 Eu1 127.3(6) . . ?
C10 O3 Eu2 127.3(6) . . ?
C22 O4 Eu2 124.7(6) . . ?
C22 O4 H4B 105.9 . . ?
Eu2 O4 H4B 106.1 . . ?
C20 O5 Eu1 141.8(7) . . ?
C20 O5 Eu2 115.9(6) . . ?
Eu1 O5 Eu2 99.5(3) . . ?
C25 O6 Eu1 127.8(6) . . ?
C36 O7 Eu1 129.7(6) . . ?
C36 O7 Eu2 134.2(7) . . ?
Eu2 O7 Eu1 94.6(2) . . ?
C37 O8 Eu1 127.6(7) . . ?
C40 O10 Eu2 124.2(7) . . ?
Eu2 O1W H1WA 109.4 . . ?
Eu2 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 109.4 . . ?
Eu1 O2W H2WA 109.3 . . ?
Eu1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
Eu1 O3W H3WA 109.2 . . ?
Eu1 O3W H3WB 109.2 . . ?
H3WA O3W H3WB 109.5 . . ?
O12A N14A O11A 114.6(18) . . ?
O9A N14A O11A 132.5(19) . . ?
O9A N14A O12A 111.2(17) . . ?
C7 O2A Eu1 127.3(6) . . ?
C44 N12A C43 116.9(12) . . ?
C37 O8A Eu1 127.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1(2) . . . . ?
C1 C2 C3 C8 -179.5(13) . . . . ?
C1 C6 O1 Eu1 -63.8(13) . . . . ?
C1 C6 O1 Eu2 129.9(10) . . . . ?
C1 C7 O2 Eu1 -40.1(12) . . . . ?
C1 C7 O2A Eu1 -40.1(12) . . . . ?
C2 C1 C6 C5 -2.5(18) . . . . ?
C2 C1 C6 O1 173.2(11) . . . . ?
C2 C1 C7 O2 -122.0(12) . . . . ?
C2 C1 C7 O2A -122.0(12) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -4.4(18) . . . . ?
C3 C4 C5 C9 176.3(12) . . . . ?
C4 C5 C6 C1 4.2(17) . . . . ?
C4 C5 C6 O1 -171.5(10) . . . . ?
C4 C5 C9 N5 -173.0(12) . . . . ?
C5 C6 O1 Eu1 112.0(9) . . . . ?
C5 C6 O1 Eu2 -54.3(15) . . . . ?
C5 C9 N5 Eu2 9.3(18) . . . . ?
C5 C9 N5 N4 178.8(11) . . . . ?
C6 C1 C2 C3 0.7(19) . . . . ?
C6 C1 C7 O2 60.2(14) . . . . ?
C6 C1 C7 O2A 60.2(14) . . . . ?
C6 C5 C9 N5 7.8(19) . . . . ?
C7 C1 C2 C3 -177.1(12) . . . . ?
C7 C1 C6 C5 175.4(11) . . . . ?
C7 C1 C6 O1 -8.9(17) . . . . ?
C8 C3 C4 C5 -178.6(13) . . . . ?
C9 C5 C6 C1 -176.5(11) . . . . ?
C9 C5 C6 O1 7.8(17) . . . . ?
C10 C11 C12 C13 -174.8(12) . . . . ?
C10 C11 C15 C14 175.6(11) . . . . ?
C10 N4 N5 C9 -167.9(11) . . . . ?
C10 N4 N5 Eu2 3.5(13) . . . . ?
C11 C10 N4 N5 175.7(9) . . . . ?
C11 C10 O3 Eu2 -179.2(7) . . . . ?
C11 C12 C13 N6 -1(2) . . . . ?
C12 C11 C15 C14 -1.4(18) . . . . ?
C12 C13 N6 C14 -1(2) . . . . ?
C13 N6 C14 C15 1(2) . . . . ?
N6 C14 C15 C11 0(2) . . . . ?
C15 C11 C12 C13 2.1(19) . . . . ?
C31 C32 C33 C34 0.3(19) . . . . ?
C31 C32 C33 C38 -179.3(11) . . . . ?
C31 C36 O7 Eu1 -56.2(11) . . . . ?
C31 C36 O7 Eu2 141.6(8) . . . . ?
C31 C37 O8 Eu1 -65.2(11) . . . . ?
C31 C37 O8A Eu1 -65.2(11) . . . . ?
C32 C31 C36 C35 4.2(15) . . . . ?
C32 C31 C36 O7 179.6(9) . . . . ?
C32 C31 C37 O8 -121.4(11) . . . . ?
C32 C31 C37 O8A -121.4(11) . . . . ?
C32 C33 C34 C35 1.3(18) . . . . ?
C33 C34 C35 C36 0.0(18) . . . . ?
C33 C34 C35 C39 177.5(11) . . . . ?
C34 C35 C36 C31 -2.8(16) . . . . ?
C34 C35 C36 O7 -177.7(10) . . . . ?
C34 C35 C39 N10 -171.2(11) . . . . ?
C35 C36 O7 Eu1 118.9(11) . . . . ?
C35 C36 O7 Eu2 -43.3(14) . . . . ?
C35 C39 N10 Eu2 15.1(16) . . . . ?
C35 C39 N10 N11 -179.9(9) . . . . ?
C36 C31 C32 C33 -3.0(17) . . . . ?
C36 C31 C37 O8 61.3(13) . . . . ?
C36 C31 C37 O8A 61.3(13) . . . . ?
C36 C35 C39 N10 6.3(17) . . . . ?
C37 C31 C32 C33 179.7(12) . . . . ?
C37 C31 C36 C35 -178.3(10) . . . . ?
C37 C31 C36 O7 -2.9(14) . . . . ?
C38 C33 C34 C35 -179.1(12) . . . . ?
C39 C35 C36 C31 179.9(10) . . . . ?
C39 C35 C36 O7 5.0(17) . . . . ?
C40 C41 C42 C43 177.9(13) . . . . ?
C40 C41 C45 C44 -177.2(15) . . . . ?
C40 N11 N10 C39 -176.2(10) . . . . ?
C40 N11 N10 Eu2 -8.0(11) . . . . ?
C41 C40 N11 N10 -173.5(10) . . . . ?
C41 C40 O10 Eu2 -179.7(8) . . . . ?
C41 C42 C43 N12 -2(2) . . . . ?
C41 C42 C43 N12A -2(2) . . . . ?
C42 C41 C45 C44 -2(2) . . . . ?
C42 C43 N12 C44 0(2) . . . . ?
C42 C43 N12A C44 0(2) . . . . ?
C43 N12 C44 C45 1(3) . . . . ?
N12 C44 C45 C41 0(3) . . . . ?
C45 C41 C42 C43 3(2) . . . . ?
C45 C44 N12A C43 1(3) . . . . ?
C21 C16 C17 C18 2(2) . . . . ?
C21 C16 C17 C23 -177.7(11) . . . . ?
C21 C20 O5 Eu1 135.4(9) . . . . ?
C21 C20 O5 Eu2 -68.7(10) . . . . ?
C21 C22 O4 Eu2 -46.6(10) . . . . ?
C16 C21 C20 C19 1.5(16) . . . . ?
C16 C21 C20 O5 179.8(9) . . . . ?
C16 C21 C22 O4 -119.9(11) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C17 C18 C19 C24 178.2(13) . . . . ?
C18 C19 C20 C21 0.2(17) . . . . ?
C18 C19 C20 O5 -178.0(10) . . . . ?
C18 C19 C24 N13 -169.8(12) . . . . ?
C19 C20 O5 Eu1 -46.4(15) . . . . ?
C19 C20 O5 Eu2 109.5(10) . . . . ?
C19 C24 N13 Eu1 8.0(19) . . . . ?
C19 C24 N13 N8 -178.5(11) . . . . ?
C20 C21 C16 C17 -2.7(18) . . . . ?
C20 C21 C22 O4 63.3(12) . . . . ?
C20 C19 C24 N13 9.3(19) . . . . ?
C23 C17 C18 C19 179.5(12) . . . . ?
C24 C19 C20 C21 -178.8(11) . . . . ?
C24 C19 C20 O5 2.9(17) . . . . ?
C25 C26 C27 C28 -177.5(12) . . . . ?
C25 C26 C30 C29 -179.9(12) . . . . ?
C25 N8 N13 C24 -169.5(11) . . . . ?
C25 N8 N13 Eu1 5.5(13) . . . . ?
C26 C25 N8 N13 -179.7(11) . . . . ?
C26 C25 O6 Eu1 173.7(8) . . . . ?
C26 C27 C28 N9 -3(2) . . . . ?
C27 C26 C30 C29 0.7(19) . . . . ?
C27 C28 N9 C29 2(2) . . . . ?
C28 N9 C29 C30 1(2) . . . . ?
N9 C29 C30 C26 -2(2) . . . . ?
C30 C26 C27 C28 1.9(18) . . . . ?
C22 C21 C16 C17 -179.6(12) . . . . ?
C22 C21 C20 C19 178.5(10) . . . . ?
C22 C21 C20 O5 -3.2(15) . . . . ?
Eu2 C40 C41 C42 164.8(16) . . . . ?
Eu2 C40 C41 C45 -20(3) . . . . ?
Eu2 C40 N11 N10 5.9(8) . . . . ?
N4 C10 C11 C12 -28.2(17) . . . . ?
N4 C10 C11 C15 154.9(12) . . . . ?
N4 C10 O3 Eu2 -2.9(16) . . . . ?
N11 C40 C41 C42 -17(2) . . . . ?
N11 C40 C41 C45 157.9(14) . . . . ?
N11 C40 O10 Eu2 2.5(18) . . . . ?
N8 C25 C26 C27 -25.6(19) . . . . ?
N8 C25 C26 C30 155.0(12) . . . . ?
N8 C25 O6 Eu1 -4.4(18) . . . . ?
O3 C10 C11 C12 148.4(12) . . . . ?
O3 C10 C11 C15 -28.6(17) . . . . ?
O3 C10 N4 N5 -0.9(17) . . . . ?
O6 C25 C26 C27 156.2(12) . . . . ?
O6 C25 C26 C30 -23.1(18) . . . . ?
O6 C25 N8 N13 -1.5(18) . . . . ?
O10 C40 C41 C42 165.3(14) . . . . ?
O10 C40 C41 C45 -20(2) . . . . ?
O10 C40 N11 N10 4.3(17) . . . . ?
N12A C44 C45 C41 0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.482 -0.699 -0.120 2708.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_201312277aa
_database_code_depnum_ccdc_archive 'CCDC 2060401'
loop_
_audit_author_name
_audit_author_address
'Tb complexe'
;Huanghuai University
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C92 H84 N19 O23 Tb5), 5(C6 H15 N), 14(H2 O)'
_chemical_formula_sum            'C214 H271 N43 O60 Tb10'
_chemical_formula_weight         5994.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   36.9338(14)
_cell_length_b                   20.8248(13)
_cell_length_c                   21.7478(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.087(3)
_cell_angle_gamma                90
_cell_volume                     16414.9(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6888
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5972
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108533
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         1.124
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22442
_reflns_number_total             37300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1832
_refine_ls_number_reflns         37300
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14D,H14E} of O14W, {H15C,H15D} of O15W, {H12H,H12I} of
  O12W, {H17B,H17C} of O17W, {H19A,H19B} of O19W, {H11Z,HB} of O11W, {H18A,
  H18B} of O18W, {H16A,H16B} of O16W, {H20A,H20B} of O20W, {H22A,H22B} of O22W,
  {H23A,H23B} of O23W, {H8WA,H8WB} of O8W, {H21A,H21B} of O21W, {H7WA,H7WB} of
  O7W, {H9WA,H9WB} of O9W, {H13A,H13B} of O13W, {H1WA,H1WB} of O1W, {H6WA,H6WB}
  of O6W, {H2WA,H2WB} of O2W, {H4WA,H4WB} of O4W, {H3WA,H3WB} of O3W, {H5WA,
  H5WB} of O5W, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H10Z,HA} of O10W
2. Shared sites
{O6, O6A}
{N7, N7A}
{O22, O22A}
{N4, N4A}
{O23, O23A}
{N1, N1A}
3. Uiso/Uaniso restraints and constraints
Uanis(O16W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N1(0.5) N4(0.5) N7(0.5) O6(0.5) O22(0.5) O23(0.5) C93(0.5)
 H93A(0.5) H93B(0.5) H93C(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5)
 H95B(0.5) H95C(0.5) C96(0.5) H96A(0.5) H96B(0.5) C97(0.5) H97A(0.5) H97B(0.5)
 H97C(0.5) C98(0.5) H98A(0.5) H98B(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5)
 C100(0.5) H10A(0.5) H10B(0.5) C101(0.5) H10C(0.5) H10D(0.5) H10E(0.5)
 C102(0.5) H10F(0.5) H10G(0.5) C103(0.5) H10H(0.5) H10I(0.5) H10J(0.5)
 C104(0.5) H10K(0.5) H10L(0.5) C105(0.5) H10M(0.5) H10N(0.5) H10O(0.5)
 C106(0.5) H10P(0.5) H10Q(0.5) C107(0.5) H10R(0.5) H10S(0.5) H10T(0.5)
 C108(0.5) H10U(0.5) H10V(0.5) C109(0.5) H10W(0.5) H10X(0.5) H10Y(0.5)
 C110(0.5) H11B(0.5) H11C(0.5) C111(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
 C112(0.5) H11G(0.5) H11H(0.5) C113(0.5) H11I(0.5) H11J(0.5) H11K(0.5)
 C114(0.5) H11L(0.5) H11M(0.5) C115(0.5) H11N(0.5) H11O(0.5) H11P(0.5)
 C116(0.5) H11Q(0.5) H11R(0.5) C117(0.5) H11S(0.5) H11T(0.5) H11U(0.5)
 C118(0.5) H11V(0.5) H11W(0.5) C119(0.5) H11X(0.5) H11Y(0.5) H(0.5) C120(0.5)
 H12A(0.5) H12B(0.5) C121(0.5) H12C(0.5) H12D(0.5) H12E(0.5) C122(0.5)
 H12F(0.5) H12G(0.5) N20(0.5) N21(0.5) N22(0.5) N23(0.5) N24(0.5) O1W(0.4)
 H1WA(0.4) H1WB(0.4) O2W(0.3) H2WA(0.3) H2WB(0.3) O3W(0.3) H3WA(0.3) H3WB(0.3)
 O4W(0.3) H4WA(0.3) H4WB(0.3) O5W(0.3) H5WA(0.3) H5WB(0.3) O6W(0.3) H6WA(0.3)
 H6WB(0.3) O7W(0.3) H7WA(0.3) H7WB(0.3) O8W(0.3) H8WA(0.3) H8WB(0.3) O9W(0.3)
 H9WA(0.3) H9WB(0.3) O10W(0.3) H10Z(0.3) HA(0.3) O11W(0.3) H11Z(0.3) HB(0.3)
 O12W(0.3) H12H(0.3) H12I(0.3) O13W(0.3) H13A(0.3) H13B(0.3) O14W(0.3)
 H14D(0.3) H14E(0.3) O15W(0.3) H15C(0.3) H15D(0.3) O16W(0.3) H16A(0.3)
 H16B(0.3) O17W(0.3) H17B(0.3) H17C(0.3) O18W(0.3) H18A(0.3) H18B(0.3)
 O19W(0.3) H19A(0.3) H19B(0.3) O20W(0.3) H20A(0.3) H20B(0.3) O21W(0.3)
 H21A(0.3) H21B(0.3) O22W(0.3) H22A(0.3) H22B(0.3) O23W(0.3) H23A(0.3)
 H23B(0.3) O6A(0.5) N7A(0.5) O22A(0.5) N4A(0.5) O23A(0.5) N1A(0.5)
5.a Riding coordinates:
 C111(H11D,H11E,H11F), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB),
  O9W(H9WA,H9WB), O10W(H10Z,HA), O11W(H11Z,HB), O12W(H12H,H12I), O13W(H13A,
 H13B), O14W(H14D,H14E), O15W(H15C,H15D), O16W(H16A,H16B), O17W(H17B,H17C),
 O18W(H18A,H18B), O19W(H19A,H19B), O20W(H20A,H20B), O21W(H21A,H21B), O22W(H22A,
 H22B), O23W(H23A,H23B)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B), C45(H45A,H45B), C60(H60A,H60B), C75(H75A,
 H75B), C90(H90A,H90B), C94(H94A,H94B), C96(H96A,H96B), C98(H98A,H98B),
 C100(H10A,H10B), C102(H10F,H10G), C104(H10K,H10L), C106(H10P,H10Q), C108(H10U,
 H10V), C110(H11B,H11C), C112(H11G,H11H), C114(H11L,H11M), C116(H11Q,H11R),
 C118(H11V,H11W), C120(H12A,H12B), C122(H12F,H12G)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C24(H24), C26(H26), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C39(H39), C41(H41), C46(H46), C47(H47), C49(H49),
 C50(H50), C52(H52), C54(H54), C56(H56), C61(H61), C62(H62), C64(H64), C65(H65),
  C67(H67), C69(H69), C71(H71), C76(H76), C77(H77), C79(H79), C80(H80),
 C82(H82), C86(H86), C88(H88), N2(H2A), N5(H5A), N8(H8), N11(H11A), N14(H14),
 N17(H17A)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C), C59(H59A,H59B,
 H59C), C74(H74A,H74B,H74C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C),
 C99(H99A,H99B,H99C), C101(H10C,H10D,H10E), C103(H10H,H10I,H10J), C105(H10M,
 H10N,H10O), C107(H10R,H10S,H10T), C109(H10W,H10X,H10Y), C113(H11I,H11J,H11K),
 C115(H11N,H11O,H11P), C117(H11S,H11T,H11U), C119(H11X,H11Y,H), C121(H12C,H12D,
 H12E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.83698(17) 0.3061(3) 0.1364(3) 0.0784(19) Uani 1 1 d . . . . .
H1 H 0.862603 0.300973 0.136927 0.094 Uiso 1 1 calc R U . A 1
C2 C 0.82710(15) 0.3400(3) 0.1867(3) 0.0633(16) Uani 1 1 d . . . . .
H2 H 0.845278 0.353421 0.221358 0.076 Uiso 1 1 calc R U . . .
C3 C 0.79062(14) 0.3529(3) 0.1842(2) 0.0510(13) Uani 1 1 d . . . . .
C4 C 0.76621(15) 0.3303(3) 0.1329(2) 0.0593(15) Uani 1 1 d . . . . .
H4 H 0.740725 0.339832 0.129044 0.071 Uiso 1 1 calc R U . . .
C5 C 0.77708(16) 0.2954(3) 0.0885(2) 0.0630(15) Uani 1 1 d . . . . .
H5 H 0.759097 0.279323 0.054887 0.076 Uiso 1 1 calc R U . B 1
C6 C 0.77987(14) 0.3919(2) 0.2333(2) 0.0498(13) Uani 1 1 d . . . . .
C7 C 0.70811(13) 0.4806(3) 0.2740(2) 0.0560(14) Uani 1 1 d . . . . .
H7 H 0.691200 0.472930 0.235945 0.067 Uiso 1 1 calc R U . . .
C8 C 0.69368(13) 0.5168(3) 0.3204(2) 0.0514(13) Uani 1 1 d . . . . .
C9 C 0.65849(14) 0.5433(3) 0.2952(2) 0.0557(14) Uani 1 1 d . . . . .
H9 H 0.647071 0.536775 0.252598 0.067 Uiso 1 1 calc R U . . .
C10 C 0.64157(15) 0.5791(3) 0.3355(3) 0.0627(15) Uani 1 1 d . . . . .
C11 C 0.65663(13) 0.5827(3) 0.3957(2) 0.0543(14) Uani 1 1 d . . . . .
H11 H 0.643508 0.604254 0.423117 0.065 Uiso 1 1 calc R U . . .
C12 C 0.69150(13) 0.5558(3) 0.4209(2) 0.0516(13) Uani 1 1 d . . . . .
C13 C 0.71078(12) 0.5214(2) 0.3840(2) 0.0438(11) Uani 1 1 d . . . . .
C14 C 0.60482(15) 0.6056(3) 0.3107(3) 0.0725(17) Uani 1 1 d . . . . .
H14A H 0.595937 0.589243 0.268235 0.109 Uiso 1 1 calc R U . . .
H14B H 0.606277 0.652558 0.309589 0.109 Uiso 1 1 calc R U . . .
H14C H 0.587723 0.592696 0.337778 0.109 Uiso 1 1 calc R U . . .
C15 C 0.70796(13) 0.5673(2) 0.4902(2) 0.0479(12) Uani 1 1 d . . . . .
H15A H 0.731919 0.589578 0.493461 0.057 Uiso 1 1 calc R U . . .
H15B H 0.691298 0.595911 0.508212 0.057 Uiso 1 1 calc R U . . .
C16 C 0.79304(16) 0.7895(3) 0.2700(3) 0.0662(16) Uani 1 1 d . . . . .
H16 H 0.808196 0.821839 0.257340 0.079 Uiso 1 1 calc R U . C 1
C17 C 0.80868(15) 0.7294(3) 0.2809(2) 0.0590(14) Uani 1 1 d . . . . .
H17 H 0.833170 0.720628 0.275797 0.071 Uiso 1 1 calc R U . . .
C18 C 0.78767(15) 0.6851(3) 0.2988(2) 0.0514(13) Uani 1 1 d . . . . .
C19 C 0.75143(16) 0.6970(3) 0.3023(3) 0.0664(16) Uani 1 1 d . . . . .
H19 H 0.736227 0.663979 0.313643 0.080 Uiso 1 1 calc R U . . .
C20 C 0.73770(15) 0.7586(3) 0.2886(2) 0.0602(15) Uani 1 1 d . . . . .
H20 H 0.712431 0.766993 0.288769 0.072 Uiso 1 1 calc R U . D 1
C21 C 0.80125(15) 0.6202(3) 0.3183(2) 0.0537(14) Uani 1 1 d . . . . .
C22 C 0.86832(14) 0.5139(3) 0.2934(2) 0.0604(15) Uani 1 1 d . . . . .
H22 H 0.877863 0.540072 0.264509 0.073 Uiso 1 1 calc R U . . .
C23 C 0.88530(15) 0.4527(3) 0.3058(2) 0.0579(14) Uani 1 1 d . . . . .
C24 C 0.90969(16) 0.4364(3) 0.2660(2) 0.0594(15) Uani 1 1 d . . . . .
H24 H 0.913841 0.465689 0.234505 0.071 Uiso 1 1 calc R U . . .
C25 C 0.92830(14) 0.3757(3) 0.2729(2) 0.0562(14) Uani 1 1 d . . . . .
C26 C 0.92159(14) 0.3343(3) 0.3196(3) 0.0610(15) Uani 1 1 d . . . . .
H26 H 0.933197 0.293357 0.323801 0.073 Uiso 1 1 calc R U . . .
C27 C 0.89828(13) 0.3511(3) 0.3605(2) 0.0507(13) Uani 1 1 d . . . . .
C28 C 0.87855(12) 0.4133(2) 0.3529(2) 0.0459(12) Uani 1 1 d . . . . .
C29 C 0.95359(16) 0.3579(3) 0.2284(3) 0.090(2) Uani 1 1 d . . . . .
H29A H 0.979333 0.361120 0.250231 0.136 Uiso 1 1 calc R U . . .
H29B H 0.949389 0.387215 0.192492 0.136 Uiso 1 1 calc R U . . .
H29C H 0.948420 0.313732 0.213649 0.136 Uiso 1 1 calc R U . . .
C30 C 0.89748(14) 0.3110(2) 0.4132(2) 0.0537(13) Uani 1 1 d . . . . .
H30A H 0.914272 0.274054 0.412292 0.064 Uiso 1 1 calc R U . E 1
H30B H 0.872207 0.293916 0.410587 0.064 Uiso 1 1 calc R U . F 1
C31 C 1.02556(15) 0.5555(3) 0.5781(3) 0.0662(16) Uani 1 1 d . . . . .
H31 H 1.047961 0.546541 0.606370 0.079 Uiso 1 1 calc R U . G 1
C32 C 0.99459(13) 0.5227(3) 0.5831(2) 0.0503(13) Uani 1 1 d . . . . .
H32 H 0.995852 0.491430 0.615281 0.060 Uiso 1 1 calc R U . . .
C33 C 0.96052(12) 0.5333(3) 0.5422(2) 0.0503(13) Uani 1 1 d . . . . .
C34 C 0.95944(15) 0.5820(3) 0.5005(2) 0.0588(14) Uani 1 1 d . . . . .
H34 H 0.936460 0.593405 0.475051 0.071 Uiso 1 1 calc R U . . .
C35 C 0.99076(14) 0.6153(3) 0.4938(2) 0.0614(15) Uani 1 1 d . . . . .
H35 H 0.988755 0.647772 0.462606 0.074 Uiso 1 1 calc R U . H 1
C36 C 0.92804(14) 0.4936(2) 0.5476(2) 0.0487(13) Uani 1 1 d . . . . .
C37 C 0.88966(14) 0.4113(3) 0.6538(2) 0.0615(16) Uani 1 1 d . . . . .
H37 H 0.910403 0.415162 0.687011 0.074 Uiso 1 1 calc R U . . .
C38 C 0.85802(12) 0.3825(2) 0.6692(2) 0.0404(11) Uani 1 1 d . . . . .
C39 C 0.86133(13) 0.3538(3) 0.7313(2) 0.0535(14) Uani 1 1 d . . . . .
H39 H 0.885071 0.351374 0.757423 0.064 Uiso 1 1 calc R U . . .
C40 C 0.83236(14) 0.3308(3) 0.7531(2) 0.0558(14) Uani 1 1 d . . . . .
C41 C 0.79793(14) 0.3340(3) 0.7155(2) 0.0520(13) Uani 1 1 d . . . . .
H41 H 0.777378 0.318237 0.731371 0.062 Uiso 1 1 calc R U . . .
C42 C 0.79207(13) 0.3591(2) 0.6557(2) 0.0435(12) Uani 1 1 d . . . . .
C43 C 0.82245(13) 0.3817(2) 0.6320(2) 0.0410(11) Uani 1 1 d . . . . .
C44 C 0.83875(15) 0.2977(3) 0.8168(2) 0.0700(17) Uani 1 1 d . . . . .
H44A H 0.843701 0.252033 0.811508 0.105 Uiso 1 1 calc R U . . .
H44B H 0.816727 0.302444 0.835317 0.105 Uiso 1 1 calc R U . . .
H44C H 0.859925 0.317449 0.844377 0.105 Uiso 1 1 calc R U . . .
C45 C 0.75503(12) 0.3541(2) 0.61433(17) 0.0347(10) Uani 1 1 d . . . . .
H45A H 0.757268 0.328051 0.577157 0.042 Uiso 1 1 calc R U . . .
H45B H 0.738294 0.330967 0.637220 0.042 Uiso 1 1 calc R U . . .
C46 C 0.71575(17) 0.3435(3) 0.8846(3) 0.0792(19) Uani 1 1 d . . . . .
H46 H 0.693950 0.318709 0.882304 0.095 Uiso 1 1 calc R U . . .
C47 C 0.71987(17) 0.3790(3) 0.8304(3) 0.0735(17) Uani 1 1 d . . . . .
H47 H 0.700359 0.382174 0.795020 0.088 Uiso 1 1 calc R U . . .
C48 C 0.75329(16) 0.4083(3) 0.8315(2) 0.0628(15) Uani 1 1 d . . . . .
C49 C 0.77963(18) 0.4041(3) 0.8866(3) 0.082(2) Uani 1 1 d . . . . .
H49 H 0.802606 0.425427 0.889239 0.099 Uiso 1 1 calc R U . . .
C50 C 0.77306(19) 0.3698(4) 0.9372(3) 0.084(2) Uani 1 1 d . . . . .
H50 H 0.792509 0.365142 0.972449 0.101 Uiso 1 1 calc R U . . .
C51 C 0.75834(16) 0.4459(3) 0.7767(3) 0.0589(14) Uani 1 1 d . . . . .
C52 C 0.82592(15) 0.5291(3) 0.7223(2) 0.0631(15) Uani 1 1 d . . . . .
H52 H 0.842990 0.527845 0.760989 0.076 Uiso 1 1 calc R U . . .
C53 C 0.83865(14) 0.5579(3) 0.6688(2) 0.0545(13) Uani 1 1 d . . . . .
C54 C 0.87301(15) 0.5899(3) 0.6828(2) 0.0594(14) Uani 1 1 d . . . . .
H54 H 0.885168 0.593066 0.725355 0.071 Uiso 1 1 calc R U . . .
C55 C 0.88898(15) 0.6157(3) 0.6392(3) 0.0585(14) Uani 1 1 d . . . . .
C56 C 0.87068(15) 0.6089(2) 0.5749(2) 0.0542(14) Uani 1 1 d . . . . .
H56 H 0.880802 0.629703 0.543172 0.065 Uiso 1 1 calc R U . . .
C57 C 0.83711(13) 0.5713(2) 0.5571(2) 0.0477(12) Uani 1 1 d . . . . .
C58 C 0.82060(13) 0.5511(2) 0.6051(2) 0.0413(11) Uani 1 1 d . . . . .
C59 C 0.92613(14) 0.6517(3) 0.6524(3) 0.0745(18) Uani 1 1 d . . . . .
H59A H 0.944623 0.625558 0.679685 0.112 Uiso 1 1 calc R U . . .
H59B H 0.923105 0.692661 0.673061 0.112 Uiso 1 1 calc R U . . .
H59C H 0.934265 0.659917 0.612785 0.112 Uiso 1 1 calc R U . . .
C60 C 0.82150(12) 0.5638(2) 0.4872(2) 0.0463(12) Uani 1 1 d . . . . .
H60A H 0.797220 0.585314 0.476192 0.056 Uiso 1 1 calc R U . . .
H60B H 0.838388 0.583438 0.462281 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7610(2) 0.8531(4) 0.6067(4) 0.128(3) Uani 1 1 d . . . . .
H61 H 0.750114 0.894615 0.604464 0.154 Uiso 1 1 calc R U . . .
C62 C 0.7396(2) 0.7911(4) 0.6161(4) 0.121(3) Uani 1 1 d . . . . .
H62 H 0.714849 0.792897 0.622396 0.145 Uiso 1 1 calc R U . . .
C63 C 0.7574(2) 0.7335(4) 0.6151(4) 0.101(2) Uani 1 1 d . . . . .
C64 C 0.7940(2) 0.7304(5) 0.6122(4) 0.132(3) Uani 1 1 d . . . . .
H64 H 0.805758 0.689591 0.615560 0.159 Uiso 1 1 calc R U . . .
C65 C 0.8135(2) 0.7810(4) 0.6049(4) 0.129(3) Uani 1 1 d . . . . .
H65 H 0.838680 0.777231 0.601538 0.155 Uiso 1 1 calc R U . . .
C66 C 0.73525(17) 0.6751(3) 0.6260(3) 0.0750(18) Uani 1 1 d . . . . .
C67 C 0.65347(18) 0.6093(3) 0.6400(3) 0.081(2) Uani 1 1 d . . . . .
H67 H 0.640821 0.649001 0.640399 0.098 Uiso 1 1 calc R U . . .
C68 C 0.63592(17) 0.5530(4) 0.6525(3) 0.0755(18) Uani 1 1 d . . . . .
C69 C 0.60336(18) 0.5644(3) 0.6780(3) 0.089(2) Uani 1 1 d . . . . .
H69 H 0.597215 0.608146 0.682725 0.106 Uiso 1 1 calc R U . . .
C70 C 0.58025(16) 0.5207(3) 0.6963(3) 0.0719(17) Uani 1 1 d . . . . .
C71 C 0.59138(16) 0.4533(3) 0.6886(3) 0.0756(18) Uani 1 1 d . . . . .
H71 H 0.576929 0.419286 0.700257 0.091 Uiso 1 1 calc R U . . .
C72 C 0.62234(16) 0.4394(3) 0.6649(2) 0.0663(17) Uani 1 1 d . . . . .
C73 C 0.64476(14) 0.4887(3) 0.6477(2) 0.0616(16) Uani 1 1 d . . . . .
C74 C 0.54831(18) 0.5337(3) 0.7214(3) 0.088(2) Uani 1 1 d . . . . .
H74A H 0.553526 0.568731 0.751860 0.133 Uiso 1 1 calc R U . . .
H74B H 0.541308 0.495130 0.742099 0.133 Uiso 1 1 calc R U . . .
H74C H 0.528035 0.546226 0.687448 0.133 Uiso 1 1 calc R U . . .
C75 C 0.63519(17) 0.3716(3) 0.6591(3) 0.0810(19) Uani 1 1 d . . . . .
H75A H 0.660971 0.365947 0.681594 0.097 Uiso 1 1 calc R U . . .
H75B H 0.619205 0.340691 0.675989 0.097 Uiso 1 1 calc R U . . .
C76 C 0.52452(17) 0.5807(3) 0.5115(3) 0.081(2) Uani 1 1 d . . . . .
H76 H 0.519928 0.600235 0.548762 0.097 Uiso 1 1 calc R U . . .
C77 C 0.55719(17) 0.5480(3) 0.5138(3) 0.084(2) Uani 1 1 d . . . . .
H77 H 0.574711 0.545499 0.551940 0.101 Uiso 1 1 calc R U . . .
C78 C 0.56433(15) 0.5187(3) 0.4599(3) 0.0592(14) Uani 1 1 d . . . . .
C79 C 0.53718(16) 0.5246(3) 0.4117(3) 0.0753(18) Uani 1 1 d . . . . .
H79 H 0.539983 0.502674 0.374620 0.090 Uiso 1 1 calc R U . . .
C80 C 0.50642(16) 0.5576(3) 0.4087(3) 0.0792(19) Uani 1 1 d . . . . .
H80 H 0.489514 0.560768 0.369965 0.095 Uiso 1 1 calc R U . . .
C81 C 0.59970(14) 0.4851(3) 0.4656(3) 0.0620(15) Uani 1 1 d . . . . .
C82 C 0.64557(12) 0.4008(3) 0.3701(2) 0.0510(14) Uani 1 1 d . . . . .
H82 H 0.626707 0.406182 0.334084 0.061 Uiso 1 1 calc R U . . .
C83 C 0.67743(13) 0.3594(3) 0.3576(2) 0.0531(13) Uani 1 1 d . . . . .
C84 C 0.71093(11) 0.3584(2) 0.40254(19) 0.0402(11) Uani 1 1 d . . . . .
C85 C 0.74089(12) 0.3276(2) 0.3857(2) 0.0408(11) Uani 1 1 d . . . . .
C86 C 0.73750(14) 0.2985(2) 0.3277(2) 0.0488(13) Uani 1 1 d . . . . .
H86 H 0.757943 0.276623 0.316882 0.059 Uiso 1 1 calc R U . . .
C87 C 0.70421(14) 0.3014(3) 0.2853(2) 0.0510(13) Uani 1 1 d . . . . .
C88 C 0.67477(14) 0.3329(3) 0.3004(2) 0.0548(14) Uani 1 1 d . . . . .
H88 H 0.652381 0.336224 0.270597 0.066 Uiso 1 1 calc R U . . .
C89 C 0.70115(16) 0.2695(3) 0.2196(2) 0.0677(16) Uani 1 1 d . . . . .
H89A H 0.675147 0.261271 0.201628 0.102 Uiso 1 1 calc R U . . .
H89B H 0.714784 0.228876 0.224006 0.102 Uiso 1 1 calc R U . . .
H89C H 0.711592 0.298351 0.191966 0.102 Uiso 1 1 calc R U . . .
C90 C 0.77840(11) 0.3268(2) 0.4308(2) 0.0413(11) Uani 1 1 d . . . . .
H90A H 0.796048 0.300040 0.413134 0.050 Uiso 1 1 calc R U . . .
H90B H 0.775607 0.307915 0.471449 0.050 Uiso 1 1 calc R U . . .
C91 C 0.70301(16) 0.5613(4) 0.7770(3) 0.097(2) Uani 1 1 d . . . . .
H91A H 0.696966 0.598791 0.800322 0.146 Uiso 1 1 calc R U . I 1
H91B H 0.713125 0.527282 0.806573 0.146 Uiso 1 1 calc R U . I 1
H91C H 0.680624 0.545634 0.749353 0.146 Uiso 1 1 calc R U . I 1
C92 C 0.89407(14) 0.2653(3) 0.5473(2) 0.0670(16) Uani 1 1 d . . . . .
H92A H 0.911224 0.290421 0.527633 0.100 Uiso 1 1 calc R U . J 1
H92B H 0.894035 0.220614 0.533251 0.100 Uiso 1 1 calc R U . J 1
H92C H 0.901859 0.267102 0.592932 0.100 Uiso 1 1 calc R U . J 1
N1 N 0.81482(13) 0.2818(2) 0.0902(2) 0.078(3) Uani 0.5 1 d . . P K 1
N2 N 0.74750(11) 0.4211(2) 0.22605(17) 0.0564(12) Uani 1 1 d . . . . .
H2A H 0.731153 0.418030 0.190941 0.068 Uiso 1 1 calc R U . . .
N3 N 0.74043(11) 0.4573(2) 0.27678(17) 0.0512(11) Uani 1 1 d . . . . .
N4 N 0.75953(12) 0.8072(2) 0.2751(2) 0.075(3) Uani 0.5 1 d . . P L 1
N5 N 0.83144(12) 0.6001(2) 0.30064(18) 0.0607(12) Uani 1 1 d . . . . .
H5A H 0.844223 0.625040 0.280011 0.073 Uiso 1 1 calc R U . . .
N6 N 0.84178(11) 0.5385(2) 0.31621(19) 0.0565(12) Uani 1 1 d . . . . .
N7 N 1.02512(11) 0.6033(2) 0.5310(2) 0.063(2) Uani 0.5 1 d . . P M 1
N8 N 0.92780(10) 0.46421(19) 0.60056(17) 0.0479(10) Uani 1 1 d . . . . .
H8 H 0.946530 0.463922 0.632414 0.057 Uiso 1 1 calc R U . . .
N9 N 0.89379(10) 0.4329(2) 0.60058(17) 0.0491(11) Uani 1 1 d . . . . .
N10 N 0.74057(15) 0.3426(3) 0.9390(2) 0.0952(19) Uani 1 1 d . . . . .
N11 N 0.78998(12) 0.4731(2) 0.77683(18) 0.0646(13) Uani 1 1 d . . . . .
H11A H 0.808023 0.471389 0.809757 0.078 Uiso 1 1 calc R U . . .
N12 N 0.79404(12) 0.5056(2) 0.72154(18) 0.0615(12) Uani 1 1 d . . . . .
N13 N 0.79566(17) 0.8434(3) 0.6022(3) 0.114(2) Uani 1 1 d . . . . .
N14 N 0.69923(12) 0.6709(2) 0.61593(18) 0.0632(13) Uani 1 1 d . . . . .
H14 H 0.684688 0.703574 0.602623 0.076 Uiso 1 1 calc R U . . .
N15 N 0.68555(11) 0.6095(2) 0.62822(18) 0.0549(11) Uani 1 1 d . . . . .
N16 N 0.49882(13) 0.5860(3) 0.4587(2) 0.0881(17) Uani 1 1 d . . . . .
N17 N 0.60624(11) 0.4558(2) 0.4127(2) 0.0584(12) Uani 1 1 d . . . . .
H17A H 0.589695 0.454852 0.377696 0.070 Uiso 1 1 calc R U . . .
N18 N 0.63871(11) 0.4292(2) 0.41744(19) 0.0626(13) Uani 1 1 d . . . . .
N19 N 0.66504(14) 0.2720(3) 0.5160(3) 0.0792(16) Uani 1 1 d . . . . .
O1 O 0.80193(8) 0.39660(15) 0.28665(14) 0.0473(8) Uani 1 1 d . . . . .
O2 O 0.74327(8) 0.49464(16) 0.40525(13) 0.0472(8) Uani 1 1 d . . . . .
O3 O 0.71358(8) 0.50931(15) 0.52670(13) 0.0415(8) Uani 1 1 d . . . . .
O4 O 0.78096(10) 0.58098(16) 0.34354(15) 0.0593(9) Uani 1 1 d . . . . .
O5 O 0.85568(8) 0.42514(15) 0.39106(13) 0.0443(8) Uani 1 1 d . . . . .
O6 O 0.90880(8) 0.34632(16) 0.47324(13) 0.0480(17) Uani 0.5 1 d . . P N 1
O7 O 0.90325(8) 0.48655(15) 0.49846(14) 0.0454(8) Uani 1 1 d . . . . .
O8 O 0.81748(7) 0.39871(15) 0.56956(13) 0.0415(8) Uani 1 1 d . . . . .
O9 O 0.73881(7) 0.41408(15) 0.59371(13) 0.0416(8) Uani 1 1 d . . . . .
O10 O 0.73267(9) 0.44139(15) 0.72506(14) 0.0511(8) Uani 1 1 d . . . . .
O11 O 0.78702(8) 0.52443(14) 0.59070(13) 0.0451(8) Uani 1 1 d . . . . .
O12 O 0.81775(8) 0.49796(15) 0.47444(13) 0.0431(8) Uani 1 1 d . . . . .
O13 O 0.75517(9) 0.62583(16) 0.63157(15) 0.0582(9) Uani 1 1 d . . . . .
O14 O 0.67491(9) 0.48102(17) 0.62724(15) 0.0547(9) Uani 1 1 d . . . . .
O15 O 0.63234(10) 0.36294(19) 0.59213(18) 0.0731(11) Uani 1 1 d . . . . .
O16 O 0.62393(8) 0.48457(17) 0.51233(15) 0.0555(9) Uani 1 1 d . . . . .
O17 O 0.71625(7) 0.38781(15) 0.46244(13) 0.0437(8) Uani 1 1 d . . . . .
O18 O 0.79339(8) 0.39654(14) 0.44108(12) 0.0406(7) Uani 1 1 d . . . . .
O19 O 0.64610(10) 0.31036(19) 0.47998(19) 0.0731(12) Uani 1 1 d . . . . .
O20 O 0.69004(10) 0.29504(18) 0.55531(19) 0.0718(11) Uani 1 1 d . . . . .
O21 O 0.65888(14) 0.2139(2) 0.5058(3) 0.1176(18) Uani 1 1 d . . . . .
O22 O 0.73000(10) 0.57906(16) 0.73999(15) 0.0587(19) Uani 0.5 1 d . . P O 1
O23 O 0.85492(8) 0.29348(15) 0.52838(13) 0.0467(16) Uani 0.5 1 d . . P N 1
Tb1 Tb 0.79651(2) 0.47229(2) 0.36350(2) 0.04172(6) Uani 1 1 d . . . . .
Tb2 Tb 0.85668(2) 0.40831(2) 0.49600(2) 0.04006(6) Uani 1 1 d . . . . .
Tb3 Tb 0.76583(2) 0.45237(2) 0.50875(2) 0.03829(6) Uani 1 1 d . . . . .
Tb4 Tb 0.67572(2) 0.41219(2) 0.52969(2) 0.04737(7) Uani 1 1 d . . . . .
Tb5 Tb 0.73492(2) 0.51930(2) 0.64073(2) 0.04680(7) Uani 1 1 d . . . . .
C93 C 0.8522(3) 0.4730(6) 1.0630(5) 0.078(4) Uani 0.5 1 d . . P . .
H93A H 0.846514 0.518438 1.054374 0.117 Uiso 0.5 1 calc R U P . .
H93B H 0.870891 0.469023 1.101391 0.117 Uiso 0.5 1 calc R U P . .
H93C H 0.829719 0.450320 1.068304 0.117 Uiso 0.5 1 calc R U P . .
C94 C 0.8671(4) 0.4429(6) 1.0071(6) 0.088(4) Uani 0.5 1 d . . P . .
H94A H 0.879090 0.401575 1.021388 0.105 Uiso 0.5 1 calc R U P . .
H94B H 0.845713 0.432973 0.973455 0.105 Uiso 0.5 1 calc R U P . .
C95 C 0.8368(3) 0.5397(6) 0.9579(5) 0.081(4) Uani 0.5 1 d . . P . .
H95A H 0.840979 0.584071 0.972654 0.122 Uiso 0.5 1 calc R U P . .
H95B H 0.833898 0.511998 0.992985 0.122 Uiso 0.5 1 calc R U P . .
H95C H 0.814448 0.537757 0.925349 0.122 Uiso 0.5 1 calc R U P . .
C96 C 0.8695(3) 0.5172(7) 0.9311(5) 0.085(4) Uani 0.5 1 d . . P . .
H96A H 0.860978 0.489462 0.894123 0.102 Uiso 0.5 1 calc R U P . .
H96B H 0.882610 0.554524 0.917625 0.102 Uiso 0.5 1 calc R U P . .
C97 C 0.9114(4) 0.5767(6) 1.0553(6) 0.086(4) Uani 0.5 1 d . . P . .
H97A H 0.912130 0.559689 1.097556 0.129 Uiso 0.5 1 calc R U P . .
H97B H 0.886232 0.590046 1.037070 0.129 Uiso 0.5 1 calc R U P . .
H97C H 0.928050 0.613650 1.057577 0.129 Uiso 0.5 1 calc R U P . .
C98 C 0.9237(3) 0.5250(6) 1.0147(5) 0.067(3) Uani 0.5 1 d . . P . .
H98A H 0.942116 0.497582 1.041795 0.081 Uiso 0.5 1 calc R U P . .
H98B H 0.936416 0.546110 0.984021 0.081 Uiso 0.5 1 calc R U P . .
C99 C 0.5965(3) -0.0097(6) 0.4671(6) 0.082(4) Uani 0.5 1 d . . P . .
H99A H 0.598370 0.012155 0.507485 0.123 Uiso 0.5 1 calc R U P . .
H99B H 0.612437 0.011722 0.442329 0.123 Uiso 0.5 1 calc R U P . .
H99C H 0.604197 -0.054579 0.474216 0.123 Uiso 0.5 1 calc R U P . .
C100 C 0.5574(3) -0.0075(7) 0.4324(7) 0.096(5) Uani 0.5 1 d . . P . .
H10A H 0.555947 0.001914 0.387408 0.115 Uiso 0.5 1 calc R U P . .
H10B H 0.544237 -0.048147 0.436889 0.115 Uiso 0.5 1 calc R U P . .
C101 C 0.4867(3) -0.0036(5) 0.3886(5) 0.065(3) Uani 0.5 1 d . . P . .
H10C H 0.507582 -0.028739 0.380119 0.098 Uiso 0.5 1 calc R U P . .
H10D H 0.472859 0.014157 0.349317 0.098 Uiso 0.5 1 calc R U P . .
H10E H 0.470413 -0.031435 0.407614 0.098 Uiso 0.5 1 calc R U P . .
C102 C 0.5020(4) 0.0556(7) 0.4373(5) 0.091(4) Uani 0.5 1 d . . P . .
H10F H 0.498552 0.097149 0.414872 0.109 Uiso 0.5 1 calc R U P . .
H10G H 0.488063 0.056795 0.471877 0.109 Uiso 0.5 1 calc R U P . .
C103 C 0.5387(3) 0.1567(7) 0.4063(6) 0.088(4) Uani 0.5 1 d . . P . .
H10H H 0.513287 0.142028 0.403772 0.133 Uiso 0.5 1 calc R U P . .
H10I H 0.543626 0.162281 0.363859 0.133 Uiso 0.5 1 calc R U P . .
H10J H 0.542278 0.197701 0.428684 0.133 Uiso 0.5 1 calc R U P . .
C104 C 0.5659(3) 0.1057(6) 0.4420(6) 0.078(4) Uani 0.5 1 d . . P . .
H10K H 0.581118 0.125820 0.479509 0.093 Uiso 0.5 1 calc R U P . .
H10L H 0.582602 0.090533 0.414579 0.093 Uiso 0.5 1 calc R U P . .
C105 C 0.9362(3) 0.4501(6) 0.8588(5) 0.070(3) Uani 0.5 1 d . . P . .
H10M H 0.933371 0.446656 0.902571 0.104 Uiso 0.5 1 calc R U P . .
H10N H 0.911757 0.451499 0.831513 0.104 Uiso 0.5 1 calc R U P . .
H10O H 0.949778 0.489354 0.853198 0.104 Uiso 0.5 1 calc R U P . .
C106 C 0.9567(3) 0.3937(6) 0.8423(5) 0.073(3) Uani 0.5 1 d . . P . .
H10P H 0.982244 0.407924 0.841779 0.087 Uiso 0.5 1 calc R U P . .
H10Q H 0.945517 0.381195 0.798915 0.087 Uiso 0.5 1 calc R U P . .
C107 C 0.9569(3) 0.4056(6) 0.9831(5) 0.074(3) Uani 0.5 1 d . . P . .
H10R H 0.982924 0.418412 0.993273 0.111 Uiso 0.5 1 calc R U P . .
H10S H 0.947410 0.400621 1.021945 0.111 Uiso 0.5 1 calc R U P . .
H10T H 0.942669 0.438748 0.956997 0.111 Uiso 0.5 1 calc R U P . .
C108 C 0.9532(3) 0.3386(6) 0.9457(5) 0.074(4) Uani 0.5 1 d . . P . .
H10U H 0.970630 0.308148 0.970956 0.089 Uiso 0.5 1 calc R U P . .
H10V H 0.928077 0.322019 0.945560 0.089 Uiso 0.5 1 calc R U P . .
C109 C 1.0099(3) 0.3123(8) 0.8286(6) 0.113(6) Uani 0.5 1 d . . P . .
H10W H 0.989473 0.319587 0.793173 0.169 Uiso 0.5 1 calc R U P . .
H10X H 1.023918 0.274439 0.820250 0.169 Uiso 0.5 1 calc R U P . .
H10Y H 1.026081 0.349927 0.834260 0.169 Uiso 0.5 1 calc R U P . .
C110 C 0.9947(3) 0.3015(6) 0.8868(5) 0.075(4) Uani 0.5 1 d . . P . .
H11B H 0.991364 0.254875 0.892813 0.091 Uiso 0.5 1 calc R U P . .
H11C H 1.012368 0.317883 0.923555 0.091 Uiso 0.5 1 calc R U P . .
C111 C 0.6517(4) 0.9249(6) 0.5377(6) 0.086(4) Uani 0.5 1 d . . P . .
H11D H 0.670762 0.956787 0.546191 0.129 Uiso 0.5 1 d R U P . .
H11E H 0.662562 0.882887 0.542111 0.129 Uiso 0.5 1 d R U P . .
H11F H 0.638082 0.930237 0.495691 0.129 Uiso 0.5 1 d R U P . .
C112 C 0.6259(3) 0.9348(6) 0.5837(6) 0.076(4) Uani 0.5 1 d . . P . .
H11G H 0.616932 0.979702 0.579608 0.091 Uiso 0.5 1 calc R U P . .
H11H H 0.640472 0.929749 0.626616 0.091 Uiso 0.5 1 calc R U P . .
C113 C 0.5945(3) 0.7671(6) 0.5471(6) 0.081(4) Uani 0.5 1 d . . P . .
H11I H 0.578329 0.758548 0.576970 0.121 Uiso 0.5 1 calc R U P . .
H11J H 0.619833 0.754480 0.565724 0.121 Uiso 0.5 1 calc R U P . .
H11K H 0.586067 0.742280 0.508745 0.121 Uiso 0.5 1 calc R U P . .
C114 C 0.5936(3) 0.8375(6) 0.5317(5) 0.075(4) Uani 0.5 1 d . . P . .
H11L H 0.615519 0.845761 0.512968 0.090 Uiso 0.5 1 calc R U P . .
H11M H 0.571833 0.843663 0.497601 0.090 Uiso 0.5 1 calc R U P . .
C115 C 0.5684(3) 0.8640(8) 0.6652(6) 0.107(5) Uani 0.5 1 d . . P . .
H11N H 0.545673 0.849487 0.637736 0.161 Uiso 0.5 1 calc R U P . .
H11O H 0.566533 0.909860 0.673946 0.161 Uiso 0.5 1 calc R U P . .
H11P H 0.572144 0.839804 0.704542 0.161 Uiso 0.5 1 calc R U P . .
C116 C 0.6026(3) 0.8521(7) 0.6313(5) 0.090(4) Uani 0.5 1 d . . P . .
H11Q H 0.626064 0.866831 0.657519 0.108 Uiso 0.5 1 calc R U P . .
H11R H 0.604825 0.806300 0.620423 0.108 Uiso 0.5 1 calc R U P . .
C117 C 0.6838(3) 0.7575(6) 0.9466(5) 0.065(3) Uani 0.5 1 d . . P . .
H11S H 0.658699 0.741117 0.944363 0.098 Uiso 0.5 1 calc R U P . .
H11T H 0.683295 0.793177 0.917046 0.098 Uiso 0.5 1 calc R U P . .
H11U H 0.693600 0.772664 0.989216 0.098 Uiso 0.5 1 calc R U P . .
C118 C 0.7092(3) 0.7021(6) 0.9292(6) 0.074(4) Uani 0.5 1 d . . P . .
H11V H 0.715477 0.710422 0.887633 0.088 Uiso 0.5 1 calc R U P . .
H11W H 0.732427 0.699807 0.960660 0.088 Uiso 0.5 1 calc R U P . .
C119 C 0.6388(3) 0.5754(5) 0.8718(5) 0.070(3) Uani 0.5 1 d . . P . .
H11X H 0.654416 0.551438 0.848010 0.104 Uiso 0.5 1 calc R U P . .
H11Y H 0.613153 0.573967 0.849377 0.104 Uiso 0.5 1 calc R U P . .
H H 0.640650 0.555985 0.913297 0.104 Uiso 0.5 1 calc R U P . .
C120 C 0.6516(3) 0.6441(6) 0.8788(4) 0.071(3) Uani 0.5 1 d . . P . .
H12A H 0.633280 0.671350 0.894254 0.085 Uiso 0.5 1 calc R U P . .
H12B H 0.655845 0.661552 0.838446 0.085 Uiso 0.5 1 calc R U P . .
C121 C 0.7538(3) 0.6280(7) 0.9128(6) 0.100(5) Uani 0.5 1 d . . P . .
H12C H 0.744501 0.664176 0.885423 0.149 Uiso 0.5 1 calc R U P . .
H12D H 0.768397 0.599596 0.891044 0.149 Uiso 0.5 1 calc R U P . .
H12E H 0.769427 0.644267 0.951232 0.149 Uiso 0.5 1 calc R U P . .
C122 C 0.7212(3) 0.5904(5) 0.9294(5) 0.072(3) Uani 0.5 1 d . . P . .
H12F H 0.728178 0.570985 0.971579 0.086 Uiso 0.5 1 calc R U P . .
H12G H 0.713479 0.555659 0.898580 0.086 Uiso 0.5 1 calc R U P . .
N20 N 0.8939(3) 0.4816(5) 0.9789(4) 0.069(3) Uani 0.5 1 d . . P . .
N21 N 0.5433(3) 0.0441(5) 0.4637(5) 0.083(3) Uani 0.5 1 d . . P . .
N22 N 0.9592(2) 0.3345(5) 0.8820(4) 0.071(3) Uani 0.5 1 d . . P . .
N23 N 0.5923(3) 0.8907(5) 0.5771(5) 0.087(3) Uani 0.5 1 d . . P . .
N24 N 0.6885(3) 0.6405(6) 0.9280(5) 0.095(4) Uani 0.5 1 d . . P . .
O1W O 0.6254(2) 0.4213(5) 0.1744(4) 0.080(3) Uani 0.4 1 d . . P . .
H1WA H 0.636508 0.408906 0.145784 0.096 Uiso 0.4 1 d R U P . .
H1WB H 0.605648 0.399636 0.172414 0.096 Uiso 0.4 1 d R U P . .
O2W O 0.5132(3) 0.3388(7) 0.3770(5) 0.075(4) Uani 0.3 1 d . . P . .
H2WA H 0.527104 0.334299 0.412684 0.090 Uiso 0.3 1 d R U P . .
H2WB H 0.495794 0.311379 0.372974 0.090 Uiso 0.3 1 d R U P . .
O3W O 0.5135(4) 0.7323(7) 0.5075(6) 0.093(5) Uani 0.3 1 d . . P . .
H3WA H 0.494988 0.745169 0.480846 0.112 Uiso 0.3 1 d R U P . .
H3WB H 0.526738 0.764339 0.521796 0.112 Uiso 0.3 1 d R U P . .
O4W O 0.6120(4) 0.4074(6) 0.8596(6) 0.089(5) Uani 0.3 1 d . . P . .
H4WA H 0.613798 0.423225 0.824316 0.107 Uiso 0.3 1 d R U P . .
H4WB H 0.601108 0.434005 0.879496 0.107 Uiso 0.3 1 d R U P . .
O5W O 0.9641(3) 0.2945(6) 0.6410(5) 0.064(3) Uani 0.3 1 d . . P . .
H5WA H 0.979600 0.303099 0.617895 0.076 Uiso 0.3 1 d R U P . .
H5WB H 0.969840 0.314899 0.675395 0.076 Uiso 0.3 1 d R U P . .
O6W O 0.9468(3) 0.6165(7) 0.8338(5) 0.080(4) Uani 0.3 1 d . . P . .
H6WA H 0.954313 0.579526 0.825302 0.096 Uiso 0.3 1 d R U P . .
H6WB H 0.952303 0.622766 0.873112 0.096 Uiso 0.3 1 d R U P . .
O7W O 0.9120(3) 0.7789(6) 0.5257(5) 0.066(4) Uani 0.3 1 d . . P . .
H7WA H 0.889334 0.768300 0.516334 0.080 Uiso 0.3 1 d R U P . .
H7WB H 0.920214 0.770360 0.564125 0.080 Uiso 0.3 1 d R U P . .
O8W O 0.5345(3) 0.7621(7) 0.6695(5) 0.077(4) Uani 0.3 1 d . . P . .
H8WA H 0.529135 0.801210 0.660848 0.092 Uiso 0.3 1 d R U P . .
H8WB H 0.519665 0.746890 0.691218 0.092 Uiso 0.3 1 d R U P . .
O9W O 0.6922(3) 0.4422(6) 0.1145(6) 0.075(4) Uani 0.3 1 d . . P P 1
H9WA H 0.683542 0.410541 0.091695 0.090 Uiso 0.3 1 d R U P P 1
H9WB H 0.675172 0.466761 0.121875 0.090 Uiso 0.3 1 d R U P P 1
O10W O 0.7258(4) 0.0178(7) 0.5923(6) 0.085(4) Uani 0.3 1 d . . P Q 2
H10Z H 0.726171 0.023281 0.553676 0.127 Uiso 0.3 1 d R U P Q 2
HA H 0.706581 0.037471 0.597976 0.127 Uiso 0.3 1 d R U P Q 2
O11W O 0.8494(3) 0.7870(6) 0.4206(5) 0.062(3) Uani 0.3 1 d . . P . .
H11Z H 0.843371 0.749048 0.428937 0.074 Uiso 0.3 1 d R U P . .
HB H 0.868941 0.785738 0.405297 0.074 Uiso 0.3 1 d R U P . .
O12W O 0.9855(3) 0.4714(6) 0.7768(5) 0.068(4) Uani 0.3 1 d . . P . .
H12H H 0.986749 0.511952 0.780745 0.082 Uiso 0.3 1 d R U P . .
H12I H 0.976789 0.461782 0.738885 0.082 Uiso 0.3 1 d R U P . .
O13W O 0.6094(3) 0.2280(6) 0.3083(5) 0.059(3) Uani 0.3 1 d . . P . .
H13A H 0.628817 0.234989 0.293553 0.071 Uiso 0.3 1 d R U P . .
H13B H 0.597217 0.197639 0.288003 0.071 Uiso 0.3 1 d R U P . .
O14W O 0.5940(3) 0.1985(6) 0.6383(5) 0.071(4) Uani 0.3 1 d . . P . .
H14D H 0.615557 0.204531 0.659663 0.085 Uiso 0.3 1 d R U P . .
H14E H 0.594847 0.170331 0.610363 0.085 Uiso 0.3 1 d R U P . .
O15W O 0.9046(3) 0.7092(6) 0.2975(6) 0.084(4) Uani 0.3 1 d . . P . .
H15C H 0.898844 0.705360 0.333377 0.100 Uiso 0.3 1 d R U P . .
H15D H 0.894304 0.742500 0.279427 0.100 Uiso 0.3 1 d R U P . .
O16W O 0.9633(3) 0.7854(6) 0.7578(6) 0.076(4) Uani 0.3 1 d . U P . .
H16A H 0.958732 0.780644 0.718231 0.091 Uiso 0.3 1 d R U P . .
H16B H 0.976072 0.753834 0.774681 0.091 Uiso 0.3 1 d R U P . .
O17W O 0.4909(3) 0.6903(6) 0.2805(7) 0.082(4) Uani 0.3 1 d . . P . .
H17B H 0.511083 0.691720 0.306998 0.098 Uiso 0.3 1 d R U P . .
H17C H 0.493533 0.666400 0.249988 0.098 Uiso 0.3 1 d R U P . .
O18W O 0.5502(3) 0.8124(5) 0.4171(6) 0.070(4) Uani 0.3 1 d . . P . .
H18A H 0.567814 0.829605 0.403145 0.084 Uiso 0.3 1 d R U P . .
H18B H 0.558784 0.789995 0.449276 0.084 Uiso 0.3 1 d R U P . .
O19W O 0.5949(4) 0.7794(8) 0.2787(5) 0.093(5) Uani 0.3 1 d . . P . .
H19A H 0.578454 0.775978 0.301091 0.112 Uiso 0.3 1 d R U P . .
H19B H 0.608374 0.811818 0.290601 0.112 Uiso 0.3 1 d R U P . .
O20W O 0.9235(3) 0.6124(6) 0.2165(5) 0.062(3) Uani 0.3 1 d . . P . .
H20A H 0.901896 0.623587 0.220495 0.074 Uiso 0.3 1 d R U P . .
H20B H 0.924356 0.571727 0.213475 0.074 Uiso 0.3 1 d R U P . .
O21W O 0.5621(3) 0.3846(7) 0.3017(5) 0.092(5) Uani 0.3 1 d . . P . .
H21A H 0.539787 0.396761 0.291366 0.110 Uiso 0.3 1 d R U P . .
H21B H 0.562737 0.344091 0.306966 0.110 Uiso 0.3 1 d R U P . .
O22W O 0.4412(3) 0.6981(7) 0.3959(6) 0.095(5) Uani 0.3 1 d . . P . .
H22A H 0.454085 0.714169 0.371214 0.114 Uiso 0.3 1 d R U P . .
H22B H 0.448745 0.712529 0.432664 0.114 Uiso 0.3 1 d R U P . .
O23W O 0.5577(3) 0.1261(6) 0.5882(6) 0.074(4) Uani 0.3 1 d . . P . .
H23A H 0.577160 0.104930 0.594880 0.088 Uiso 0.3 1 d R U P . .
H23B H 0.545660 0.120360 0.551450 0.088 Uiso 0.3 1 d R U P . .
O6A O 0.90880(8) 0.34632(16) 0.47324(13) 0.048 Uani 0.5 1 d . . P N 2
N7A N 1.02512(11) 0.6033(2) 0.5310(2) 0.063 Uani 0.5 1 d . . P M 2
O22A O 0.73000(10) 0.57906(16) 0.73999(15) 0.059 Uani 0.5 1 d . . P O 2
N4A N 0.75953(12) 0.8072(2) 0.2751(2) 0.075 Uani 0.5 1 d . . P L 2
O23A O 0.85492(8) 0.29348(15) 0.52838(13) 0.047 Uani 0.5 1 d . . P N 2
N1A N 0.81482(13) 0.2818(2) 0.0902(2) 0.078 Uani 0.5 1 d . . P K 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
C1 H1 0.9500 . ?
C1 C2 1.408(8) . ?
C1 N1 1.272(7) . ?
C1 N1A 1.272(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(7) . ?
C3 C4 1.377(7) . ?
C3 C6 1.455(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.329(7) . ?
C5 H5 0.9500 . ?
C5 N1 1.416(6) . ?
C5 N1A 1.416(6) . ?
C6 N2 1.324(5) . ?
C6 O1 1.288(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.442(7) . ?
C7 N3 1.279(5) . ?
C8 C9 1.421(7) . ?
C8 C13 1.408(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C10 C11 1.323(7) . ?
C10 C14 1.468(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(7) . ?
C12 C13 1.374(6) . ?
C12 C15 1.532(6) . ?
C13 O2 1.324(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O3 1.437(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C16 N4 1.316(6) . ?
C16 N4A 1.316(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.311(7) . ?
C18 C19 1.377(7) . ?
C18 C21 1.476(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 H20 0.9500 . ?
C20 N4 1.360(6) . ?
C20 N4A 1.360(6) . ?
C21 N5 1.315(5) . ?
C21 O4 1.300(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.423(7) . ?
C22 N6 1.287(5) . ?
C23 C24 1.405(7) . ?
C23 C28 1.373(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.434(7) . ?
C25 C26 1.391(7) . ?
C25 C29 1.515(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(6) . ?
C27 C28 1.479(7) . ?
C27 C30 1.423(6) . ?
C28 O5 1.316(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O6 1.488(5) . ?
C30 O6A 1.488(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.355(7) . ?
C31 N7 1.424(6) . ?
C31 N7A 1.424(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(6) . ?
C33 C34 1.355(7) . ?
C33 C36 1.480(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9500 . ?
C35 N7 1.391(5) . ?
C35 N7A 1.391(5) . ?
C36 N8 1.307(5) . ?
C36 O7 1.275(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(6) . ?
C37 N9 1.277(5) . ?
C38 C39 1.461(6) . ?
C38 C43 1.404(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.339(6) . ?
C40 C41 1.374(6) . ?
C40 C44 1.524(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 C43 1.403(6) . ?
C42 C45 1.489(6) . ?
C43 O8 1.380(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O9 1.420(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.423(8) . ?
C46 N10 1.350(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(8) . ?
C48 C49 1.394(7) . ?
C48 C51 1.467(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(8) . ?
C50 H50 0.9500 . ?
C50 N10 1.334(7) . ?
C51 N11 1.299(6) . ?
C51 O10 1.327(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.463(7) . ?
C52 N12 1.273(6) . ?
C53 C54 1.414(7) . ?
C53 C58 1.424(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.323(7) . ?
C55 C56 1.437(7) . ?
C55 C59 1.542(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.455(7) . ?
C57 C58 1.373(6) . ?
C57 C60 1.526(7) . ?
C58 O11 1.340(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 O12 1.400(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.550(10) . ?
C61 N13 1.318(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.368(10) . ?
C63 C64 1.370(10) . ?
C63 C66 1.509(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.303(10) . ?
C65 H65 0.9500 . ?
C65 N13 1.453(9) . ?
C66 N14 1.309(6) . ?
C66 O13 1.254(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.392(9) . ?
C67 N15 1.259(6) . ?
C68 C69 1.438(8) . ?
C68 C73 1.386(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.358(8) . ?
C70 C71 1.480(9) . ?
C70 C74 1.418(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.373(7) . ?
C72 C73 1.414(8) . ?
C72 C75 1.503(8) . ?
C73 O14 1.286(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 O15 1.451(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(8) . ?
C76 N16 1.347(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.391(8) . ?
C78 C79 1.310(7) . ?
C78 C81 1.466(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.318(8) . ?
C80 H80 0.9500 . ?
C80 N16 1.315(7) . ?
C81 N17 1.364(6) . ?
C81 O16 1.218(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.524(7) . ?
C82 N18 1.254(5) . ?
C83 C84 1.421(6) . ?
C83 C88 1.348(6) . ?
C84 C85 1.387(6) . ?
C84 O17 1.419(4) . ?
C85 C86 1.383(6) . ?
C85 C90 1.536(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(6) . ?
C87 C88 1.364(7) . ?
C87 C89 1.558(7) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 O18 1.555(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 O22 1.446(6) . ?
C91 O22A 1.446(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 O23 1.541(6) . ?
C92 O23A 1.541(6) . ?
N2 H2A 0.8800 . ?
N2 N3 1.401(5) . ?
N3 Tb1 2.538(4) . ?
N5 H5A 0.8800 . ?
N5 N6 1.363(5) . ?
N6 Tb1 2.533(4) . ?
N8 H8 0.8800 . ?
N8 N9 1.416(5) . ?
N9 Tb2 2.473(4) . ?
N11 H11A 0.8800 . ?
N11 N12 1.412(5) . ?
N12 Tb5 2.542(4) . ?
N14 H14 0.8800 . ?
N14 N15 1.420(6) . ?
N15 Tb5 2.595(4) . ?
N17 H17A 0.8800 . ?
N17 N18 1.307(5) . ?
N18 Tb4 2.583(4) . ?
N19 O19 1.237(6) . ?
N19 O20 1.229(6) . ?
N19 O21 1.243(6) . ?
N19 Tb4 2.953(5) . ?
O1 Tb1 2.334(3) . ?
O2 Tb1 2.365(3) . ?
O2 Tb3 2.411(3) . ?
O3 Tb3 2.361(3) . ?
O3 Tb4 2.467(3) . ?
O3 Tb5 2.462(3) . ?
O4 Tb1 2.355(3) . ?
O5 Tb1 2.365(3) . ?
O5 Tb2 2.302(3) . ?
O6 Tb2 2.446(3) . ?
O7 Tb2 2.362(3) . ?
O8 Tb2 2.364(3) . ?
O8 Tb3 2.380(3) . ?
O9 Tb3 2.399(3) . ?
O9 Tb4 2.474(3) . ?
O9 Tb5 2.434(3) . ?
O10 Tb5 2.462(3) . ?
O11 Tb3 2.346(3) . ?
O11 Tb5 2.388(3) . ?
O12 Tb1 2.448(3) . ?
O12 Tb2 2.348(3) . ?
O12 Tb3 2.385(3) . ?
O13 Tb5 2.362(3) . ?
O14 Tb4 2.565(3) . ?
O14 Tb5 2.321(3) . ?
O15 Tb4 2.510(3) . ?
O16 Tb4 2.407(3) . ?
O17 Tb3 2.338(3) . ?
O17 Tb4 2.341(3) . ?
O18 Tb1 2.329(3) . ?
O18 Tb2 2.424(3) . ?
O18 Tb3 2.265(3) . ?
O19 Tb4 2.531(4) . ?
O20 Tb4 2.536(4) . ?
O22 Tb5 2.528(3) . ?
O23 Tb2 2.497(3) . ?
Tb1 Tb2 3.5433(4) . ?
Tb1 Tb3 3.5794(4) . ?
Tb2 Tb3 3.5406(3) . ?
Tb2 O6A 2.446(3) . ?
Tb2 O23A 2.497(3) . ?
Tb3 Tb4 3.5450(3) . ?
Tb3 Tb5 3.5699(4) . ?
Tb4 Tb5 3.6820(4) . ?
Tb5 O22A 2.528(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.560(14) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 N20 1.495(14) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.511(15) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 N20 1.443(14) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.516(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 N20 1.518(13) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C100 1.495(15) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 N21 1.423(16) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 C102 1.652(16) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 N21 1.541(15) . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 C104 1.560(16) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 N21 1.648(15) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C105 C106 1.478(15) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C106 N22 1.497(13) . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 C108 1.609(15) . ?
C108 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C108 N22 1.447(13) . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C109 H10Y 0.9800 . ?
C109 C110 1.496(14) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C110 N22 1.468(13) . ?
C111 H11D 0.9599 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9601 . ?
C111 C112 1.523(14) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 N23 1.528(14) . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 C114 1.503(16) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C114 N23 1.492(14) . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 C116 1.597(16) . ?
C116 H11Q 0.9900 . ?
C116 H11R 0.9900 . ?
C116 N23 1.416(14) . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 C118 1.580(15) . ?
C118 H11V 0.9900 . ?
C118 H11W 0.9900 . ?
C118 N24 1.491(14) . ?
C119 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H 0.9800 . ?
C119 C120 1.505(15) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 N24 1.564(14) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 C122 1.540(15) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 N24 1.591(15) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8504 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8503 . ?
O5W H5WB 0.8502 . ?
O6W H6WA 0.8505 . ?
O6W H6WB 0.8501 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8508 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8504 . ?
O9W H9WA 0.8504 . ?
O9W H9WB 0.8501 . ?
O10W H10Z 0.8503 . ?
O10W HA 0.8500 . ?
O11W H11Z 0.8497 . ?
O11W HB 0.8502 . ?
O12W H12H 0.8499 . ?
O12W H12I 0.8501 . ?
O13W H13A 0.8505 . ?
O13W H13B 0.8499 . ?
O14W H14D 0.8496 . ?
O14W H14E 0.8497 . ?
O15W H15C 0.8502 . ?
O15W H15D 0.8503 . ?
O16W H16A 0.8499 . ?
O16W H16B 0.8498 . ?
O17W H17B 0.8497 . ?
O17W H17C 0.8499 . ?
O18W H18A 0.8497 . ?
O18W H18B 0.8505 . ?
O19W H19A 0.8499 . ?
O19W H19B 0.8502 . ?
O20W H20A 0.8505 . ?
O20W H20B 0.8504 . ?
O21W H21A 0.8496 . ?
O21W H21B 0.8500 . ?
O22W H22A 0.8502 . ?
O22W H22B 0.8497 . ?
O23W H23A 0.8325 . ?
O23W H23B 0.8447 . ?

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
C2 C1 H1 116.9 . . ?
N1 C1 H1 116.9 . . ?
N1 C1 C2 126.1(5) . . ?
N1A C1 C2 126.1(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 C6 119.2(5) . . ?
C4 C3 C6 123.9(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 N1 121.6(5) . . ?
C4 C5 N1A 121.6(5) . . ?
N1 C5 H5 119.2 . . ?
N2 C6 C3 122.5(4) . . ?
O1 C6 C3 119.3(4) . . ?
O1 C6 N2 118.2(4) . . ?
C8 C7 H7 115.4 . . ?
N3 C7 H7 115.4 . . ?
N3 C7 C8 129.3(4) . . ?
C9 C8 C7 111.5(4) . . ?
C13 C8 C7 124.5(5) . . ?
C13 C8 C9 123.9(5) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 C8 116.9(5) . . ?
C10 C9 H9 121.5 . . ?
C9 C10 C14 117.8(5) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C14 121.6(5) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C15 118.6(4) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 C15 120.3(4) . . ?
C12 C13 C8 115.1(5) . . ?
O2 C13 C8 121.4(4) . . ?
O2 C13 C12 123.5(4) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.8 . . ?
C12 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O3 C15 C12 113.6(4) . . ?
O3 C15 H15A 108.8 . . ?
O3 C15 H15B 108.8 . . ?
C17 C16 H16 116.3 . . ?
N4 C16 H16 116.3 . . ?
N4 C16 C17 127.5(5) . . ?
N4A C16 C17 127.5(5) . . ?
C16 C17 H17 122.1 . . ?
C18 C17 C16 115.9(6) . . ?
C18 C17 H17 122.1 . . ?
C17 C18 C19 121.8(6) . . ?
C17 C18 C21 122.8(5) . . ?
C19 C18 C21 115.4(5) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.2 . . ?
N4 C20 C19 121.7(5) . . ?
N4 C20 H20 119.2 . . ?
N4A C20 C19 121.7(5) . . ?
N5 C21 C18 117.9(4) . . ?
O4 C21 C18 120.3(5) . . ?
O4 C21 N5 120.9(4) . . ?
C23 C22 H22 115.7 . . ?
N6 C22 H22 115.7 . . ?
N6 C22 C23 128.7(5) . . ?
C24 C23 C22 114.2(5) . . ?
C28 C23 C22 122.7(5) . . ?
C28 C23 C24 123.1(5) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C29 119.4(5) . . ?
C26 C25 C24 118.3(5) . . ?
C26 C25 C29 122.2(5) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 C30 118.4(5) . . ?
C30 C27 C28 121.2(4) . . ?
C23 C28 C27 116.8(4) . . ?
O5 C28 C23 126.1(5) . . ?
O5 C28 C27 117.1(4) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.3 . . ?
C27 C30 H30B 109.3 . . ?
C27 C30 O6 111.7(4) . . ?
C27 C30 O6A 111.7(4) . . ?
H30A C30 H30B 107.9 . . ?
O6 C30 H30A 109.3 . . ?
O6 C30 H30B 109.3 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 N7 121.2(5) . . ?
C32 C31 N7A 121.2(5) . . ?
N7 C31 H31 119.4 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(5) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C36 120.0(5) . . ?
C34 C33 C32 116.6(5) . . ?
C34 C33 C36 123.4(5) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(5) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 N7 122.5(5) . . ?
C34 C35 N7A 122.5(5) . . ?
N7 C35 H35 118.8 . . ?
N8 C36 C33 118.3(4) . . ?
O7 C36 C33 117.5(4) . . ?
O7 C36 N8 124.0(4) . . ?
C38 C37 H37 116.1 . . ?
N9 C37 H37 116.1 . . ?
N9 C37 C38 127.8(4) . . ?
C37 C38 C39 117.9(4) . . ?
C43 C38 C37 126.5(4) . . ?
C43 C38 C39 115.5(4) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.9(5) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 119.0(5) . . ?
C39 C40 C44 119.2(5) . . ?
C41 C40 C44 121.7(5) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(5) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C43 118.8(5) . . ?
C41 C42 C45 120.1(4) . . ?
C43 C42 C45 120.5(4) . . ?
C42 C43 C38 121.2(4) . . ?
O8 C43 C38 119.7(4) . . ?
O8 C43 C42 118.9(4) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 108.7 . . ?
C42 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
O9 C45 C42 114.3(3) . . ?
O9 C45 H45A 108.7 . . ?
O9 C45 H45B 108.7 . . ?
C47 C46 H46 117.6 . . ?
N10 C46 H46 117.6 . . ?
N10 C46 C47 124.8(5) . . ?
C46 C47 H47 121.5 . . ?
C48 C47 C46 117.1(6) . . ?
C48 C47 H47 121.5 . . ?
C47 C48 C49 117.6(6) . . ?
C47 C48 C51 118.5(5) . . ?
C49 C48 C51 123.8(6) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(6) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 118.5 . . ?
N10 C50 C49 122.9(6) . . ?
N10 C50 H50 118.5 . . ?
N11 C51 C48 119.1(5) . . ?
N11 C51 O10 121.9(4) . . ?
O10 C51 C48 118.0(5) . . ?
C53 C52 H52 117.1 . . ?
N12 C52 H52 117.1 . . ?
N12 C52 C53 125.8(4) . . ?
C54 C53 C52 115.8(5) . . ?
C54 C53 C58 119.2(5) . . ?
C58 C53 C52 124.8(5) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.9(5) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 C56 117.8(5) . . ?
C54 C55 C59 124.6(5) . . ?
C56 C55 C59 117.6(5) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.9(5) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C60 117.4(4) . . ?
C58 C57 C56 116.2(4) . . ?
C58 C57 C60 126.1(5) . . ?
C57 C58 C53 121.1(5) . . ?
O11 C58 C53 120.5(4) . . ?
O11 C58 C57 118.4(4) . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 110.2 . . ?
C57 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
O12 C60 C57 107.5(4) . . ?
O12 C60 H60A 110.2 . . ?
O12 C60 H60B 110.2 . . ?
C62 C61 H61 122.9 . . ?
N13 C61 H61 122.9 . . ?
N13 C61 C62 114.2(7) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 C61 118.0(8) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 C64 121.6(8) . . ?
C62 C63 C66 115.4(8) . . ?
C64 C63 C66 122.6(8) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 C63 122.8(9) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.9 . . ?
C64 C65 N13 118.2(8) . . ?
N13 C65 H65 120.9 . . ?
N14 C66 C63 126.1(6) . . ?
O13 C66 C63 110.5(6) . . ?
O13 C66 N14 121.4(5) . . ?
C68 C67 H67 118.9 . . ?
N15 C67 H67 118.9 . . ?
N15 C67 C68 122.2(6) . . ?
C67 C68 C69 113.0(6) . . ?
C73 C68 C67 132.4(6) . . ?
C73 C68 C69 114.5(6) . . ?
C68 C69 H69 115.8 . . ?
C70 C69 C68 128.4(7) . . ?
C70 C69 H69 115.8 . . ?
C69 C70 C71 113.5(6) . . ?
C69 C70 C74 126.9(7) . . ?
C74 C70 C71 119.6(6) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(6) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 121.2(6) . . ?
C71 C72 C75 121.9(6) . . ?
C73 C72 C75 116.8(5) . . ?
C68 C73 C72 121.5(5) . . ?
O14 C73 C68 112.3(5) . . ?
O14 C73 C72 126.2(6) . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 111.0 . . ?
C72 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
O15 C75 C72 103.7(4) . . ?
O15 C75 H75A 111.0 . . ?
O15 C75 H75B 111.0 . . ?
C77 C76 H76 118.7 . . ?
N16 C76 H76 118.7 . . ?
N16 C76 C77 122.7(6) . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.5(6) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C81 116.7(5) . . ?
C79 C78 C77 113.1(6) . . ?
C79 C78 C81 130.2(6) . . ?
C78 C79 H79 116.3 . . ?
C78 C79 C80 127.5(7) . . ?
C80 C79 H79 116.3 . . ?
C79 C80 H80 119.6 . . ?
N16 C80 C79 120.9(6) . . ?
N16 C80 H80 119.6 . . ?
N17 C81 C78 116.2(4) . . ?
O16 C81 C78 125.0(5) . . ?
O16 C81 N17 118.6(4) . . ?
C83 C82 H82 112.9 . . ?
N18 C82 H82 112.9 . . ?
N18 C82 C83 134.2(4) . . ?
C84 C83 C82 119.1(4) . . ?
C88 C83 C82 118.3(4) . . ?
C88 C83 C84 121.8(5) . . ?
C85 C84 C83 117.4(4) . . ?
C85 C84 O17 117.7(3) . . ?
O17 C84 C83 124.9(4) . . ?
C84 C85 C90 120.3(4) . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 C90 119.3(4) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.1(5) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C89 119.3(5) . . ?
C88 C87 C86 120.3(5) . . ?
C88 C87 C89 120.4(5) . . ?
C83 C88 C87 120.0(5) . . ?
C83 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 109.8 . . ?
C85 C90 H90B 109.8 . . ?
C85 C90 O18 109.5(3) . . ?
H90A C90 H90B 108.2 . . ?
O18 C90 H90A 109.8 . . ?
O18 C90 H90B 109.8 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O22 C91 H91A 109.5 . . ?
O22 C91 H91B 109.5 . . ?
O22 C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O23 C92 H92A 109.5 . . ?
O23 C92 H92B 109.5 . . ?
O23 C92 H92C 109.5 . . ?
C1 N1 C5 114.9(4) . . ?
C6 N2 H2A 121.5 . . ?
C6 N2 N3 117.0(3) . . ?
N3 N2 H2A 121.5 . . ?
C7 N3 N2 118.7(3) . . ?
C7 N3 Tb1 127.5(2) . . ?
N2 N3 Tb1 113.7(3) . . ?
C16 N4 C20 114.6(4) . . ?
C21 N5 H5A 122.0 . . ?
C21 N5 N6 116.1(4) . . ?
N6 N5 H5A 122.0 . . ?
C22 N6 N5 118.5(3) . . ?
C22 N6 Tb1 123.4(3) . . ?
N5 N6 Tb1 116.0(3) . . ?
C35 N7 C31 115.3(3) . . ?
C36 N8 H8 124.0 . . ?
C36 N8 N9 111.9(3) . . ?
N9 N8 H8 124.0 . . ?
C37 N9 N8 115.0(3) . . ?
C37 N9 Tb2 128.3(2) . . ?
N8 N9 Tb2 115.5(2) . . ?
C50 N10 C46 115.5(4) . . ?
C51 N11 H11A 121.6 . . ?
C51 N11 N12 116.8(4) . . ?
N12 N11 H11A 121.6 . . ?
C52 N12 N11 115.0(3) . . ?
C52 N12 Tb5 129.4(3) . . ?
N11 N12 Tb5 115.1(3) . . ?
C61 N13 C65 125.0(5) . . ?
C66 N14 H14 122.7 . . ?
C66 N14 N15 114.5(4) . . ?
N15 N14 H14 122.7 . . ?
C67 N15 N14 115.1(3) . . ?
C67 N15 Tb5 130.3(3) . . ?
N14 N15 Tb5 113.8(3) . . ?
C80 N16 C76 116.1(4) . . ?
C81 N17 H17A 122.2 . . ?
N18 N17 C81 115.6(4) . . ?
N18 N17 H17A 122.2 . . ?
C82 N18 N17 117.5(4) . . ?
C82 N18 Tb4 123.8(3) . . ?
N17 N18 Tb4 116.3(3) . . ?
O19 N19 O21 117.0(6) . . ?
O19 N19 Tb4 58.3(3) . . ?
O20 N19 O19 116.5(5) . . ?
O20 N19 O21 126.3(6) . . ?
O20 N19 Tb4 58.4(3) . . ?
O21 N19 Tb4 175.1(5) . . ?
C6 O1 Tb1 124.8(2) . . ?
C13 O2 Tb1 135.5(2) . . ?
C13 O2 Tb3 127.4(2) . . ?
Tb1 O2 Tb3 97.07(11) . . ?
C15 O3 Tb3 111.50(19) . . ?
C15 O3 Tb4 132.90(18) . . ?
C15 O3 Tb5 117.98(19) . . ?
Tb3 O3 Tb4 94.48(10) . . ?
Tb3 O3 Tb5 95.47(10) . . ?
Tb5 O3 Tb4 96.66(10) . . ?
C21 O4 Tb1 122.8(2) . . ?
C28 O5 Tb1 126.3(2) . . ?
C28 O5 Tb2 134.9(2) . . ?
Tb2 O5 Tb1 98.76(10) . . ?
C30 O6 Tb2 109.9(2) . . ?
C36 O7 Tb2 120.1(2) . . ?
C43 O8 Tb2 134.78(19) . . ?
C43 O8 Tb3 127.39(19) . . ?
Tb2 O8 Tb3 96.55(10) . . ?
C45 O9 Tb3 108.84(17) . . ?
C45 O9 Tb4 117.27(17) . . ?
C45 O9 Tb5 135.61(17) . . ?
Tb3 O9 Tb4 93.33(10) . . ?
Tb3 O9 Tb5 95.23(11) . . ?
Tb5 O9 Tb4 97.20(10) . . ?
C51 O10 Tb5 117.6(2) . . ?
C58 O11 Tb3 127.01(18) . . ?
C58 O11 Tb5 134.60(19) . . ?
Tb3 O11 Tb5 97.88(11) . . ?
C60 O12 Tb1 114.2(2) . . ?
C60 O12 Tb2 134.87(19) . . ?
C60 O12 Tb3 112.50(18) . . ?
Tb2 O12 Tb1 95.22(10) . . ?
Tb2 O12 Tb3 96.86(11) . . ?
Tb3 O12 Tb1 95.56(10) . . ?
C66 O13 Tb5 125.9(3) . . ?
C73 O14 Tb4 120.3(2) . . ?
C73 O14 Tb5 141.6(3) . . ?
Tb5 O14 Tb4 97.68(10) . . ?
C75 O15 Tb4 124.2(2) . . ?
C81 O16 Tb4 124.8(3) . . ?
C84 O17 Tb3 127.07(16) . . ?
C84 O17 Tb4 132.47(16) . . ?
Tb3 O17 Tb4 98.51(11) . . ?
C90 O18 Tb1 126.50(17) . . ?
C90 O18 Tb2 116.61(16) . . ?
C90 O18 Tb3 112.36(15) . . ?
Tb1 O18 Tb2 96.38(10) . . ?
Tb3 O18 Tb1 102.36(12) . . ?
Tb3 O18 Tb2 98.00(10) . . ?
N19 O19 Tb4 97.2(3) . . ?
N19 O20 Tb4 97.2(4) . . ?
C91 O22 Tb5 121.3(3) . . ?
C92 O23 Tb2 111.4(3) . . ?
N3 Tb1 Tb2 148.48(9) . . ?
N3 Tb1 Tb3 106.85(8) . . ?
N6 Tb1 N3 105.87(13) . . ?
N6 Tb1 Tb2 100.09(10) . . ?
N6 Tb1 Tb3 140.10(9) . . ?
O1 Tb1 N3 63.56(12) . . ?
O1 Tb1 N6 85.56(12) . . ?
O1 Tb1 O2 126.87(11) . . ?
O1 Tb1 O4 124.66(11) . . ?
O1 Tb1 O5 72.47(10) . . ?
O1 Tb1 O12 142.92(10) . . ?
O1 Tb1 Tb2 101.63(8) . . ?
O1 Tb1 Tb3 129.72(7) . . ?
O2 Tb1 N3 71.92(11) . . ?
O2 Tb1 N6 135.34(13) . . ?
O2 Tb1 O5 141.28(10) . . ?
O2 Tb1 O12 73.22(10) . . ?
O2 Tb1 Tb2 101.51(7) . . ?
O2 Tb1 Tb3 41.96(7) . . ?
O4 Tb1 N3 81.16(13) . . ?
O4 Tb1 N6 63.82(13) . . ?
O4 Tb1 O2 71.96(11) . . ?
O4 Tb1 O5 128.79(11) . . ?
O4 Tb1 O12 89.56(11) . . ?
O4 Tb1 Tb2 127.15(9) . . ?
O4 Tb1 Tb3 99.59(8) . . ?
O5 Tb1 N3 135.99(12) . . ?
O5 Tb1 N6 71.27(12) . . ?
O5 Tb1 O12 74.67(9) . . ?
O5 Tb1 Tb2 39.96(7) . . ?
O5 Tb1 Tb3 99.33(7) . . ?
O12 Tb1 N3 145.11(11) . . ?
O12 Tb1 N6 99.78(12) . . ?
O12 Tb1 Tb2 41.29(7) . . ?
O12 Tb1 Tb3 41.53(7) . . ?
O18 Tb1 N3 107.93(11) . . ?
O18 Tb1 N6 142.32(12) . . ?
O18 Tb1 O1 94.84(10) . . ?
O18 Tb1 O2 72.21(10) . . ?
O18 Tb1 O4 137.76(10) . . ?
O18 Tb1 O5 72.98(10) . . ?
O18 Tb1 O12 59.01(10) . . ?
O18 Tb1 Tb2 42.84(7) . . ?
O18 Tb1 Tb3 38.18(7) . . ?
Tb2 Tb1 Tb3 59.613(7) . . ?
N9 Tb2 O23 88.76(12) . . ?
N9 Tb2 Tb1 145.12(10) . . ?
N9 Tb2 Tb3 103.91(8) . . ?
N9 Tb2 O23A 88.76(12) . . ?
O5 Tb2 N9 141.33(12) . . ?
O5 Tb2 O6 75.11(10) . . ?
O5 Tb2 O7 77.89(10) . . ?
O5 Tb2 O8 142.06(10) . . ?
O5 Tb2 O12 77.79(10) . . ?
O5 Tb2 O18 72.36(9) . . ?
O5 Tb2 O23 115.41(10) . . ?
O5 Tb2 Tb1 41.28(7) . . ?
O5 Tb2 Tb3 101.74(7) . . ?
O5 Tb2 O6A 75.11(10) . . ?
O5 Tb2 O23A 115.41(10) . . ?
O6 Tb2 N9 88.67(11) . . ?
O6 Tb2 O23 67.41(10) . . ?
O6 Tb2 Tb1 115.39(7) . . ?
O6 Tb2 Tb3 161.29(8) . . ?
O7 Tb2 N9 64.17(12) . . ?
O7 Tb2 O6 76.75(10) . . ?
O7 Tb2 O8 125.53(10) . . ?
O7 Tb2 O18 135.22(10) . . ?
O7 Tb2 O23 135.43(10) . . ?
O7 Tb2 Tb1 95.69(7) . . ?
O7 Tb2 Tb3 121.09(7) . . ?
O7 Tb2 O6A 76.75(10) . . ?
O7 Tb2 O23A 135.43(10) . . ?
O8 Tb2 N9 72.44(11) . . ?
O8 Tb2 O6 134.48(10) . . ?
O8 Tb2 O18 70.53(9) . . ?
O8 Tb2 O23 71.07(10) . . ?
O8 Tb2 Tb1 102.25(7) . . ?
O8 Tb2 Tb3 41.91(7) . . ?
O8 Tb2 O6A 134.48(10) . . ?
O8 Tb2 O23A 71.07(10) . . ?
O12 Tb2 N9 103.24(12) . . ?
O12 Tb2 O6 148.72(10) . . ?
O12 Tb2 O7 82.60(10) . . ?
O12 Tb2 O8 76.77(10) . . ?
O12 Tb2 O18 59.11(10) . . ?
O12 Tb2 O23 140.31(10) . . ?
O12 Tb2 Tb1 43.48(7) . . ?
O12 Tb2 Tb3 41.97(7) . . ?
O12 Tb2 O6A 148.72(10) . . ?
O12 Tb2 O23A 140.31(10) . . ?
O18 Tb2 N9 141.76(10) . . ?
O18 Tb2 O6 124.66(10) . . ?
O18 Tb2 O23 88.12(10) . . ?
O18 Tb2 Tb1 40.78(7) . . ?
O18 Tb2 Tb3 39.31(7) . . ?
O18 Tb2 O6A 124.66(10) . . ?
O18 Tb2 O23A 88.12(10) . . ?
O23 Tb2 Tb1 122.90(7) . . ?
O23 Tb2 Tb3 98.60(7) . . ?
Tb3 Tb2 Tb1 60.701(7) . . ?
O6A Tb2 N9 88.67(11) . . ?
O6A Tb2 Tb1 115.39(7) . . ?
O6A Tb2 Tb3 161.29(8) . . ?
O6A Tb2 O23A 67.41(10) . . ?
O23A Tb2 Tb1 122.90(7) . . ?
O23A Tb2 Tb3 98.60(7) . . ?
O2 Tb3 Tb1 40.98(7) . . ?
O2 Tb3 Tb2 100.60(7) . . ?
O2 Tb3 Tb4 92.39(7) . . ?
O2 Tb3 Tb5 120.10(7) . . ?
O3 Tb3 O2 79.88(10) . . ?
O3 Tb3 O8 137.50(9) . . ?
O3 Tb3 O9 64.23(10) . . ?
O3 Tb3 O12 125.73(11) . . ?
O3 Tb3 Tb1 119.69(7) . . ?
O3 Tb3 Tb2 163.81(7) . . ?
O3 Tb3 Tb4 43.92(7) . . ?
O3 Tb3 Tb5 43.36(7) . . ?
O8 Tb3 O2 141.82(10) . . ?
O8 Tb3 O9 79.84(9) . . ?
O8 Tb3 O12 75.76(10) . . ?
O8 Tb3 Tb1 100.88(7) . . ?
O8 Tb3 Tb2 41.54(7) . . ?
O8 Tb3 Tb4 119.32(7) . . ?
O8 Tb3 Tb5 94.74(7) . . ?
O9 Tb3 O2 136.06(10) . . ?
O9 Tb3 Tb1 165.34(7) . . ?
O9 Tb3 Tb2 121.00(7) . . ?
O9 Tb3 Tb4 44.17(7) . . ?
O9 Tb3 Tb5 42.76(7) . . ?
O11 Tb3 O2 118.72(11) . . ?
O11 Tb3 O3 73.56(10) . . ?
O11 Tb3 O8 76.33(10) . . ?
O11 Tb3 O9 75.82(10) . . ?
O11 Tb3 O12 79.17(10) . . ?
O11 Tb3 Tb1 118.70(7) . . ?
O11 Tb3 Tb2 92.43(7) . . ?
O11 Tb3 Tb4 103.75(7) . . ?
O11 Tb3 Tb5 41.50(7) . . ?
O12 Tb3 O2 73.55(10) . . ?
O12 Tb3 O9 148.44(10) . . ?
O12 Tb3 Tb1 42.91(7) . . ?
O12 Tb3 Tb2 41.18(7) . . ?
O12 Tb3 Tb4 164.92(7) . . ?
O12 Tb3 Tb5 119.80(7) . . ?
O17 Tb3 O2 72.92(10) . . ?
O17 Tb3 O3 76.27(10) . . ?
O17 Tb3 O8 116.55(11) . . ?
O17 Tb3 O9 74.53(10) . . ?
O17 Tb3 O11 144.52(10) . . ?
O17 Tb3 O12 134.79(9) . . ?
O17 Tb3 Tb1 92.36(7) . . ?
O17 Tb3 Tb2 119.52(7) . . ?
O17 Tb3 Tb4 40.77(7) . . ?
O17 Tb3 Tb5 103.05(7) . . ?
O18 Tb3 O2 72.46(10) . . ?
O18 Tb3 O3 148.12(10) . . ?
O18 Tb3 O8 73.00(10) . . ?
O18 Tb3 O9 129.44(10) . . ?
O18 Tb3 O11 134.10(10) . . ?
O18 Tb3 O12 60.80(10) . . ?
O18 Tb3 O17 80.65(10) . . ?
O18 Tb3 Tb1 39.46(7) . . ?
O18 Tb3 Tb2 42.69(7) . . ?
O18 Tb3 Tb4 120.84(7) . . ?
O18 Tb3 Tb5 167.42(7) . . ?
Tb2 Tb3 Tb1 59.686(7) . . ?
Tb2 Tb3 Tb4 151.186(9) . . ?
Tb2 Tb3 Tb5 128.210(8) . . ?
Tb4 Tb3 Tb1 127.236(9) . . ?
Tb4 Tb3 Tb5 62.329(7) . . ?
Tb5 Tb3 Tb1 150.317(9) . . ?
N18 Tb4 N19 90.23(15) . . ?
N18 Tb4 Tb3 100.70(9) . . ?
N18 Tb4 Tb5 132.58(10) . . ?
N19 Tb4 Tb3 109.32(9) . . ?
N19 Tb4 Tb5 135.72(11) . . ?
O3 Tb4 N18 93.58(12) . . ?
O3 Tb4 N19 150.83(11) . . ?
O3 Tb4 O9 61.61(10) . . ?
O3 Tb4 O14 70.16(9) . . ?
O3 Tb4 O15 140.66(11) . . ?
O3 Tb4 O19 151.18(11) . . ?
O3 Tb4 O20 134.37(10) . . ?
O3 Tb4 Tb3 41.60(6) . . ?
O3 Tb4 Tb5 41.62(6) . . ?
O9 Tb4 N18 143.10(11) . . ?
O9 Tb4 N19 99.53(13) . . ?
O9 Tb4 O14 71.66(10) . . ?
O9 Tb4 O15 109.40(11) . . ?
O9 Tb4 O19 122.44(12) . . ?
O9 Tb4 O20 75.96(11) . . ?
O9 Tb4 Tb3 42.50(6) . . ?
O9 Tb4 Tb5 40.98(7) . . ?
O14 Tb4 N18 128.09(13) . . ?
O14 Tb4 N19 127.82(13) . . ?
O14 Tb4 Tb3 97.76(7) . . ?
O14 Tb4 Tb5 38.65(7) . . ?
O15 Tb4 N18 106.89(13) . . ?
O15 Tb4 N19 64.14(13) . . ?
O15 Tb4 O14 70.77(11) . . ?
O15 Tb4 O19 67.69(12) . . ?
O15 Tb4 O20 67.41(12) . . ?
O15 Tb4 Tb3 151.48(9) . . ?
O15 Tb4 Tb5 104.66(9) . . ?
O16 Tb4 N18 60.38(12) . . ?
O16 Tb4 N19 121.09(13) . . ?
O16 Tb4 O3 85.40(10) . . ?
O16 Tb4 O9 135.42(11) . . ?
O16 Tb4 O14 69.18(11) . . ?
O16 Tb4 O15 76.71(12) . . ?
O16 Tb4 O19 101.10(12) . . ?
O16 Tb4 O20 139.71(11) . . ?
O16 Tb4 Tb3 124.70(8) . . ?
O16 Tb4 Tb5 94.43(8) . . ?
O17 Tb4 N18 74.03(12) . . ?
O17 Tb4 N19 79.14(12) . . ?
O17 Tb4 O3 74.19(10) . . ?
O17 Tb4 O9 73.07(9) . . ?
O17 Tb4 O14 138.46(10) . . ?
O17 Tb4 O15 143.20(12) . . ?
O17 Tb4 O16 128.47(10) . . ?
O17 Tb4 O19 80.04(11) . . ?
O17 Tb4 O20 78.29(11) . . ?
O17 Tb4 Tb3 40.71(7) . . ?
O17 Tb4 Tb5 99.83(7) . . ?
O19 Tb4 N18 66.70(14) . . ?
O19 Tb4 N19 24.55(12) . . ?
O19 Tb4 O14 138.46(11) . . ?
O19 Tb4 O20 48.89(13) . . ?
O19 Tb4 Tb3 118.82(8) . . ?
O19 Tb4 Tb5 160.21(10) . . ?
O20 Tb4 N18 112.94(14) . . ?
O20 Tb4 N19 24.39(12) . . ?
O20 Tb4 O14 113.02(12) . . ?
O20 Tb4 Tb3 95.39(8) . . ?
O20 Tb4 Tb5 111.48(9) . . ?
Tb3 Tb4 Tb5 59.168(7) . . ?
N12 Tb5 N15 130.29(14) . . ?
N12 Tb5 Tb3 98.45(9) . . ?
N12 Tb5 Tb4 135.08(10) . . ?
N15 Tb5 Tb3 121.68(8) . . ?
N15 Tb5 Tb4 93.03(10) . . ?
O3 Tb5 N12 138.84(11) . . ?
O3 Tb5 N15 82.71(11) . . ?
O3 Tb5 O22 147.12(10) . . ?
O3 Tb5 Tb3 41.17(6) . . ?
O3 Tb5 Tb4 41.71(7) . . ?
O3 Tb5 O22A 147.12(10) . . ?
O9 Tb5 N12 94.41(12) . . ?
O9 Tb5 N15 134.79(12) . . ?
O9 Tb5 O3 62.23(10) . . ?
O9 Tb5 O10 74.51(10) . . ?
O9 Tb5 O22 145.24(10) . . ?
O9 Tb5 Tb3 42.00(7) . . ?
O9 Tb5 Tb4 41.81(6) . . ?
O9 Tb5 O22A 145.24(10) . . ?
O10 Tb5 N12 63.80(12) . . ?
O10 Tb5 N15 115.54(11) . . ?
O10 Tb5 O3 130.12(10) . . ?
O10 Tb5 O22 70.74(10) . . ?
O10 Tb5 Tb3 113.80(7) . . ?
O10 Tb5 Tb4 89.34(7) . . ?
O10 Tb5 O22A 70.74(10) . . ?
O11 Tb5 N12 70.11(11) . . ?
O11 Tb5 N15 122.09(12) . . ?
O11 Tb5 O3 71.03(9) . . ?
O11 Tb5 O9 74.40(10) . . ?
O11 Tb5 O10 120.97(10) . . ?
O11 Tb5 O22 124.29(11) . . ?
O11 Tb5 Tb3 40.62(7) . . ?
O11 Tb5 Tb4 99.04(7) . . ?
O11 Tb5 O22A 124.29(11) . . ?
O13 Tb5 N12 85.43(13) . . ?
O13 Tb5 N15 62.54(13) . . ?
O13 Tb5 O3 92.27(11) . . ?
O13 Tb5 O9 139.91(10) . . ?
O13 Tb5 O10 137.61(11) . . ?
O13 Tb5 O11 67.89(11) . . ?
O13 Tb5 O22 71.67(11) . . ?
O13 Tb5 Tb3 98.25(7) . . ?
O13 Tb5 Tb4 132.17(8) . . ?
O13 Tb5 O22A 71.67(11) . . ?
O14 Tb5 N12 136.17(13) . . ?
O14 Tb5 N15 66.45(13) . . ?
O14 Tb5 O3 74.37(10) . . ?
O14 Tb5 O9 76.69(10) . . ?
O14 Tb5 O10 72.51(11) . . ?
O14 Tb5 O11 142.33(10) . . ?
O14 Tb5 O13 128.48(12) . . ?
O14 Tb5 O22 93.06(11) . . ?
O14 Tb5 Tb3 102.10(8) . . ?
O14 Tb5 Tb4 43.67(8) . . ?
O14 Tb5 O22A 93.06(11) . . ?
O22 Tb5 N12 70.02(12) . . ?
O22 Tb5 N15 64.46(12) . . ?
O22 Tb5 Tb3 164.84(8) . . ?
O22 Tb5 Tb4 136.64(8) . . ?
Tb3 Tb5 Tb4 58.504(7) . . ?
O22A Tb5 N12 70.02(12) . . ?
O22A Tb5 N15 64.46(12) . . ?
O22A Tb5 Tb3 164.84(8) . . ?
O22A Tb5 Tb4 136.64(8) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
C93 C94 H94A 107.9 . . ?
C93 C94 H94B 107.9 . . ?
H94A C94 H94B 107.2 . . ?
N20 C94 C93 117.6(11) . . ?
N20 C94 H94A 107.9 . . ?
N20 C94 H94B 107.9 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
C95 C96 H96A 110.0 . . ?
C95 C96 H96B 110.0 . . ?
H96A C96 H96B 108.4 . . ?
N20 C96 C95 108.4(9) . . ?
N20 C96 H96A 110.0 . . ?
N20 C96 H96B 110.0 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C97 C98 H98A 108.1 . . ?
C97 C98 H98B 108.1 . . ?
C97 C98 N20 116.9(9) . . ?
H98A C98 H98B 107.3 . . ?
N20 C98 H98A 108.1 . . ?
N20 C98 H98B 108.1 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
C99 C100 H10A 111.6 . . ?
C99 C100 H10B 111.6 . . ?
H10A C100 H10B 109.4 . . ?
N21 C100 C99 100.9(11) . . ?
N21 C100 H10A 111.6 . . ?
N21 C100 H10B 111.6 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C102 C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
C101 C102 H10F 110.0 . . ?
C101 C102 H10G 110.0 . . ?
H10F C102 H10G 108.4 . . ?
N21 C102 C101 108.5(10) . . ?
N21 C102 H10F 110.0 . . ?
N21 C102 H10G 110.0 . . ?
H10H C103 H10I 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C104 C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
C104 C103 H10J 109.5 . . ?
C103 C104 H10K 109.4 . . ?
C103 C104 H10L 109.4 . . ?
C103 C104 N21 111.1(9) . . ?
H10K C104 H10L 108.0 . . ?
N21 C104 H10K 109.4 . . ?
N21 C104 H10L 109.4 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C106 C105 H10M 109.5 . . ?
C106 C105 H10N 109.5 . . ?
C106 C105 H10O 109.5 . . ?
C105 C106 H10P 107.5 . . ?
C105 C106 H10Q 107.5 . . ?
C105 C106 N22 119.4(10) . . ?
H10P C106 H10Q 107.0 . . ?
N22 C106 H10P 107.5 . . ?
N22 C106 H10Q 107.5 . . ?
H10R C107 H10S 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C108 C107 H10R 109.5 . . ?
C108 C107 H10S 109.5 . . ?
C108 C107 H10T 109.5 . . ?
C107 C108 H10U 107.0 . . ?
C107 C108 H10V 107.0 . . ?
H10U C108 H10V 106.7 . . ?
N22 C108 C107 121.4(10) . . ?
N22 C108 H10U 107.0 . . ?
N22 C108 H10V 107.0 . . ?
H10W C109 H10X 109.5 . . ?
H10W C109 H10Y 109.5 . . ?
H10X C109 H10Y 109.5 . . ?
C110 C109 H10W 109.5 . . ?
C110 C109 H10X 109.5 . . ?
C110 C109 H10Y 109.5 . . ?
C109 C110 H11B 109.6 . . ?
C109 C110 H11C 109.6 . . ?
H11B C110 H11C 108.2 . . ?
N22 C110 C109 110.1(10) . . ?
N22 C110 H11B 109.6 . . ?
N22 C110 H11C 109.6 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 C111 H11D 108.0 . . ?
C112 C111 H11E 111.1 . . ?
C112 C111 H11F 109.3 . . ?
C111 C112 H11G 108.0 . . ?
C111 C112 H11H 108.0 . . ?
C111 C112 N23 117.2(11) . . ?
H11G C112 H11H 107.2 . . ?
N23 C112 H11G 108.0 . . ?
N23 C112 H11H 108.0 . . ?
H11I C113 H11J 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C114 C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
C114 C113 H11K 109.5 . . ?
C113 C114 H11L 106.0 . . ?
C113 C114 H11M 106.0 . . ?
H11L C114 H11M 106.3 . . ?
N23 C114 C113 125.3(10) . . ?
N23 C114 H11L 106.0 . . ?
N23 C114 H11M 106.0 . . ?
H11N C115 H11O 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
C116 C115 H11N 109.5 . . ?
C116 C115 H11O 109.5 . . ?
C116 C115 H11P 109.5 . . ?
C115 C116 H11Q 111.6 . . ?
C115 C116 H11R 111.6 . . ?
H11Q C116 H11R 109.4 . . ?
N23 C116 C115 100.7(10) . . ?
N23 C116 H11Q 111.6 . . ?
N23 C116 H11R 111.6 . . ?
H11S C117 H11T 109.5 . . ?
H11S C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C118 C117 H11S 109.5 . . ?
C118 C117 H11T 109.5 . . ?
C118 C117 H11U 109.5 . . ?
C117 C118 H11V 110.1 . . ?
C117 C118 H11W 110.1 . . ?
H11V C118 H11W 108.5 . . ?
N24 C118 C117 107.8(8) . . ?
N24 C118 H11V 110.1 . . ?
N24 C118 H11W 110.1 . . ?
H11X C119 H11Y 109.5 . . ?
H11X C119 H 109.5 . . ?
H11Y C119 H 109.5 . . ?
C120 C119 H11X 109.5 . . ?
C120 C119 H11Y 109.5 . . ?
C120 C119 H 109.5 . . ?
C119 C120 H12A 111.0 . . ?
C119 C120 H12B 111.0 . . ?
C119 C120 N24 103.8(9) . . ?
H12A C120 H12B 109.0 . . ?
N24 C120 H12A 111.0 . . ?
N24 C120 H12B 111.0 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
C121 C122 H12F 110.4 . . ?
C121 C122 H12G 110.4 . . ?
C121 C122 N24 106.7(10) . . ?
H12F C122 H12G 108.6 . . ?
N24 C122 H12F 110.4 . . ?
N24 C122 H12G 110.4 . . ?
C94 N20 C98 125.6(9) . . ?
C96 N20 C94 101.6(9) . . ?
C96 N20 C98 110.8(10) . . ?
C100 N21 C102 111.4(10) . . ?
C100 N21 C104 101.5(9) . . ?
C102 N21 C104 107.0(9) . . ?
C108 N22 C106 120.1(10) . . ?
C108 N22 C110 104.9(8) . . ?
C110 N22 C106 112.4(8) . . ?
C114 N23 C112 112.3(9) . . ?
C116 N23 C112 100.4(9) . . ?
C116 N23 C114 95.3(10) . . ?
C118 N24 C120 110.3(10) . . ?
C118 N24 C122 100.3(8) . . ?
C120 N24 C122 127.1(10) . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.4 . . ?
H7WA O7W H7WB 109.4 . . ?
H8WA O8W H8WB 109.5 . . ?
H9WA O9W H9WB 111.5 . . ?
H10Z O10W HA 104.5 . . ?
H11Z O11W HB 109.5 . . ?
H12H O12W H12I 109.5 . . ?
H13A O13W H13B 109.5 . . ?
H14D O14W H14E 109.5 . . ?
H15C O15W H15D 109.5 . . ?
H16A O16W H16B 109.5 . . ?
H17B O17W H17C 109.5 . . ?
H18A O18W H18B 109.5 . . ?
H19A O19W H19B 109.5 . . ?
H20A O20W H20B 109.4 . . ?
H21A O21W H21B 109.5 . . ?
H22A O22W H22B 109.5 . . ?
H23A O23W H23B 111.7 . . ?
C30 O6A Tb2 109.9(2) . . ?
C35 N7A C31 115.3(3) . . ?
C91 O22A Tb5 121.3(3) . . ?
C16 N4A C20 114.6(4) . . ?
C92 O23A Tb2 111.4(3) . . ?
C1 N1A C5 114.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.5(8) . . . . ?
C1 C2 C3 C6 -175.5(5) . . . . ?
C2 C1 N1 C5 5.2(8) . . . . ?
C2 C1 N1A C5 5.2(8) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C2 C3 C6 N2 160.8(4) . . . . ?
C2 C3 C6 O1 -21.6(7) . . . . ?
C3 C4 C5 N1 -2.7(8) . . . . ?
C3 C4 C5 N1A -2.7(8) . . . . ?
C3 C6 N2 N3 180.0(3) . . . . ?
C3 C6 O1 Tb1 166.2(3) . . . . ?
C4 C3 C6 N2 -15.9(8) . . . . ?
C4 C3 C6 O1 161.6(5) . . . . ?
C4 C5 N1 C1 -1.0(7) . . . . ?
C4 C5 N1A C1 -1.0(7) . . . . ?
C6 C3 C4 C5 179.1(5) . . . . ?
C6 N2 N3 C7 -172.7(3) . . . . ?
C6 N2 N3 Tb1 9.8(4) . . . . ?
C7 C8 C9 C10 179.7(5) . . . . ?
C7 C8 C13 C12 -176.9(5) . . . . ?
C7 C8 C13 O2 3.7(7) . . . . ?
C8 C7 N3 N2 177.4(4) . . . . ?
C8 C7 N3 Tb1 -5.6(7) . . . . ?
C8 C9 C10 C11 -5.8(8) . . . . ?
C8 C9 C10 C14 -178.6(5) . . . . ?
C8 C13 O2 Tb1 31.1(6) . . . . ?
C8 C13 O2 Tb3 -149.5(3) . . . . ?
C9 C8 C13 C12 -2.1(8) . . . . ?
C9 C8 C13 O2 178.5(4) . . . . ?
C9 C10 C11 C12 5.5(9) . . . . ?
C10 C11 C12 C13 -3.3(8) . . . . ?
C10 C11 C12 C15 175.1(5) . . . . ?
C11 C12 C13 C8 1.4(7) . . . . ?
C11 C12 C13 O2 -179.2(4) . . . . ?
C11 C12 C15 O3 118.1(5) . . . . ?
C12 C13 O2 Tb1 -148.2(3) . . . . ?
C12 C13 O2 Tb3 31.2(6) . . . . ?
C12 C15 O3 Tb3 76.1(4) . . . . ?
C12 C15 O3 Tb4 -42.6(5) . . . . ?
C12 C15 O3 Tb5 -174.9(3) . . . . ?
C13 C8 C9 C10 4.3(8) . . . . ?
C13 C12 C15 O3 -63.5(6) . . . . ?
C14 C10 C11 C12 178.0(5) . . . . ?
C15 C12 C13 C8 -176.9(4) . . . . ?
C15 C12 C13 O2 2.4(7) . . . . ?
C16 C17 C18 C19 4.3(8) . . . . ?
C16 C17 C18 C21 -174.0(5) . . . . ?
C17 C16 N4 C20 -4.8(7) . . . . ?
C17 C16 N4A C20 -4.8(7) . . . . ?
C17 C18 C19 C20 -2.6(8) . . . . ?
C17 C18 C21 N5 -19.6(7) . . . . ?
C17 C18 C21 O4 170.7(4) . . . . ?
C18 C19 C20 N4 -3.1(8) . . . . ?
C18 C19 C20 N4A -3.1(8) . . . . ?
C18 C21 N5 N6 -176.1(3) . . . . ?
C18 C21 O4 Tb1 171.5(3) . . . . ?
C19 C18 C21 N5 162.1(4) . . . . ?
C19 C18 C21 O4 -7.7(7) . . . . ?
C19 C20 N4 C16 6.4(6) . . . . ?
C19 C20 N4A C16 6.4(6) . . . . ?
C21 C18 C19 C20 175.7(5) . . . . ?
C21 N5 N6 C22 171.4(4) . . . . ?
C21 N5 N6 Tb1 7.3(5) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
C22 C23 C28 C27 -179.7(5) . . . . ?
C22 C23 C28 O5 1.7(8) . . . . ?
C23 C22 N6 N5 175.8(5) . . . . ?
C23 C22 N6 Tb1 -21.4(7) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C23 C24 C25 C29 178.1(5) . . . . ?
C23 C28 O5 Tb1 40.6(6) . . . . ?
C23 C28 O5 Tb2 -141.0(4) . . . . ?
C24 C23 C28 C27 -0.3(8) . . . . ?
C24 C23 C28 O5 -178.9(5) . . . . ?
C24 C25 C26 C27 -1.9(8) . . . . ?
C25 C26 C27 C28 2.9(8) . . . . ?
C25 C26 C27 C30 -169.9(5) . . . . ?
C26 C27 C28 C23 -1.8(7) . . . . ?
C26 C27 C28 O5 177.0(4) . . . . ?
C26 C27 C30 O6 119.6(5) . . . . ?
C26 C27 C30 O6A 119.6(5) . . . . ?
C27 C28 O5 Tb1 -138.0(3) . . . . ?
C27 C28 O5 Tb2 40.4(5) . . . . ?
C27 C30 O6 Tb2 81.2(4) . . . . ?
C27 C30 O6A Tb2 81.2(4) . . . . ?
C28 C23 C24 C25 1.3(9) . . . . ?
C28 C27 C30 O6 -53.0(6) . . . . ?
C28 C27 C30 O6A -53.0(6) . . . . ?
C29 C25 C26 C27 179.9(5) . . . . ?
C30 C27 C28 C23 170.8(5) . . . . ?
C30 C27 C28 O5 -10.5(7) . . . . ?
C31 C32 C33 C34 -5.2(7) . . . . ?
C31 C32 C33 C36 176.6(5) . . . . ?
C32 C31 N7 C35 3.1(6) . . . . ?
C32 C31 N7A C35 3.1(6) . . . . ?
C32 C33 C34 C35 6.2(8) . . . . ?
C32 C33 C36 N8 21.3(7) . . . . ?
C32 C33 C36 O7 -153.7(4) . . . . ?
C33 C34 C35 N7 -2.7(8) . . . . ?
C33 C34 C35 N7A -2.7(8) . . . . ?
C33 C36 N8 N9 174.8(3) . . . . ?
C33 C36 O7 Tb2 167.7(3) . . . . ?
C34 C33 C36 N8 -156.8(5) . . . . ?
C34 C33 C36 O7 28.2(7) . . . . ?
C34 C35 N7 C31 -2.1(6) . . . . ?
C34 C35 N7A C31 -2.1(6) . . . . ?
C36 C33 C34 C35 -175.6(5) . . . . ?
C36 N8 N9 C37 -170.1(4) . . . . ?
C36 N8 N9 Tb2 21.7(4) . . . . ?
C37 C38 C39 C40 173.3(5) . . . . ?
C37 C38 C43 C42 -171.3(5) . . . . ?
C37 C38 C43 O8 13.9(7) . . . . ?
C38 C37 N9 N8 174.9(5) . . . . ?
C38 C37 N9 Tb2 -18.7(7) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C38 C39 C40 C44 176.0(5) . . . . ?
C38 C43 O8 Tb2 17.5(5) . . . . ?
C38 C43 O8 Tb3 -146.4(3) . . . . ?
C39 C38 C43 C42 4.5(6) . . . . ?
C39 C38 C43 O8 -170.3(4) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C40 C41 C42 C43 0.6(8) . . . . ?
C40 C41 C42 C45 172.6(5) . . . . ?
C41 C42 C43 C38 -3.5(7) . . . . ?
C41 C42 C43 O8 171.3(4) . . . . ?
C41 C42 C45 O9 120.8(4) . . . . ?
C42 C43 O8 Tb2 -157.4(3) . . . . ?
C42 C43 O8 Tb3 38.7(5) . . . . ?
C42 C45 O9 Tb3 79.2(3) . . . . ?
C42 C45 O9 Tb4 -176.6(2) . . . . ?
C42 C45 O9 Tb5 -39.8(4) . . . . ?
C43 C38 C39 C40 -2.9(7) . . . . ?
C43 C42 C45 O9 -67.3(5) . . . . ?
C44 C40 C41 C42 -174.6(5) . . . . ?
C45 C42 C43 C38 -175.5(4) . . . . ?
C45 C42 C43 O8 -0.6(6) . . . . ?
C46 C47 C48 C49 -3.5(9) . . . . ?
C46 C47 C48 C51 -179.3(5) . . . . ?
C47 C46 N10 C50 -9.9(7) . . . . ?
C47 C48 C49 C50 2.5(10) . . . . ?
C47 C48 C51 N11 -179.0(5) . . . . ?
C47 C48 C51 O10 -10.5(8) . . . . ?
C48 C49 C50 N10 -5.2(10) . . . . ?
C48 C51 N11 N12 176.5(4) . . . . ?
C48 C51 O10 Tb5 168.5(4) . . . . ?
C49 C48 C51 N11 5.5(9) . . . . ?
C49 C48 C51 O10 174.0(5) . . . . ?
C49 C50 N10 C46 8.5(8) . . . . ?
C51 C48 C49 C50 178.1(6) . . . . ?
C51 N11 N12 C52 -176.9(4) . . . . ?
C51 N11 N12 Tb5 9.8(5) . . . . ?
C52 C53 C54 C55 176.7(5) . . . . ?
C52 C53 C58 C57 -170.0(5) . . . . ?
C52 C53 C58 O11 9.6(8) . . . . ?
C53 C52 N12 N11 172.1(4) . . . . ?
C53 C52 N12 Tb5 -15.8(7) . . . . ?
C53 C54 C55 C56 -1.6(8) . . . . ?
C53 C54 C55 C59 179.1(5) . . . . ?
C53 C58 O11 Tb3 -139.3(3) . . . . ?
C53 C58 O11 Tb5 30.6(6) . . . . ?
C54 C53 C58 C57 4.5(8) . . . . ?
C54 C53 C58 O11 -176.0(4) . . . . ?
C54 C55 C56 C57 -4.5(8) . . . . ?
C55 C56 C57 C58 10.1(7) . . . . ?
C55 C56 C57 C60 -176.0(5) . . . . ?
C56 C57 C58 C53 -9.9(7) . . . . ?
C56 C57 C58 O11 170.6(4) . . . . ?
C56 C57 C60 O12 125.2(4) . . . . ?
C57 C58 O11 Tb3 40.2(5) . . . . ?
C57 C58 O11 Tb5 -149.8(3) . . . . ?
C57 C60 O12 Tb1 -176.5(2) . . . . ?
C57 C60 O12 Tb2 -50.5(4) . . . . ?
C57 C60 O12 Tb3 76.0(3) . . . . ?
C58 C53 C54 C55 1.8(8) . . . . ?
C58 C57 C60 O12 -61.6(6) . . . . ?
C59 C55 C56 C57 174.8(5) . . . . ?
C60 C57 C58 C53 176.8(5) . . . . ?
C60 C57 C58 O11 -2.7(7) . . . . ?
C61 C62 C63 C64 6.4(14) . . . . ?
C61 C62 C63 C66 178.7(7) . . . . ?
C62 C61 N13 C65 0.4(10) . . . . ?
C62 C63 C64 C65 -5.8(15) . . . . ?
C62 C63 C66 N14 23.9(11) . . . . ?
C62 C63 C66 O13 -172.2(7) . . . . ?
C63 C64 C65 N13 2.3(15) . . . . ?
C63 C66 N14 N15 178.0(6) . . . . ?
C63 C66 O13 Tb5 -174.5(4) . . . . ?
C64 C63 C66 N14 -163.9(7) . . . . ?
C64 C63 C66 O13 0.0(11) . . . . ?
C64 C65 N13 C61 0.3(12) . . . . ?
C66 C63 C64 C65 -177.6(9) . . . . ?
C66 N14 N15 C67 156.5(5) . . . . ?
C66 N14 N15 Tb5 -13.8(4) . . . . ?
C67 C68 C69 C70 -178.8(7) . . . . ?
C67 C68 C73 C72 178.6(7) . . . . ?
C67 C68 C73 O14 -0.6(10) . . . . ?
C68 C67 N15 N14 179.4(5) . . . . ?
C68 C67 N15 Tb5 -12.2(8) . . . . ?
C68 C69 C70 C71 0.7(11) . . . . ?
C68 C69 C70 C74 179.9(7) . . . . ?
C68 C73 O14 Tb4 -124.4(4) . . . . ?
C68 C73 O14 Tb5 45.3(7) . . . . ?
C69 C68 C73 C72 2.0(9) . . . . ?
C69 C68 C73 O14 -177.1(5) . . . . ?
C69 C70 C71 C72 -0.2(9) . . . . ?
C70 C71 C72 C73 0.7(9) . . . . ?
C70 C71 C72 C75 177.4(6) . . . . ?
C71 C72 C73 C68 -1.7(9) . . . . ?
C71 C72 C73 O14 177.3(5) . . . . ?
C71 C72 C75 O15 116.9(5) . . . . ?
C72 C73 O14 Tb4 56.5(6) . . . . ?
C72 C73 O14 Tb5 -133.8(4) . . . . ?
C72 C75 O15 Tb4 73.6(5) . . . . ?
C73 C68 C69 C70 -1.6(11) . . . . ?
C73 C72 C75 O15 -66.3(6) . . . . ?
C74 C70 C71 C72 -179.5(6) . . . . ?
C75 C72 C73 C68 -178.5(6) . . . . ?
C75 C72 C73 O14 0.5(8) . . . . ?
C76 C77 C78 C79 -2.0(9) . . . . ?
C76 C77 C78 C81 179.7(6) . . . . ?
C77 C76 N16 C80 0.6(8) . . . . ?
C77 C78 C79 C80 4.6(10) . . . . ?
C77 C78 C81 N17 179.2(5) . . . . ?
C77 C78 C81 O16 -5.1(9) . . . . ?
C78 C79 C80 N16 -4.6(11) . . . . ?
C78 C81 N17 N18 176.2(4) . . . . ?
C78 C81 O16 Tb4 166.1(4) . . . . ?
C79 C78 C81 N17 1.1(9) . . . . ?
C79 C78 C81 O16 176.9(6) . . . . ?
C79 C80 N16 C76 1.6(8) . . . . ?
C81 C78 C79 C80 -177.3(6) . . . . ?
C81 N17 N18 C82 178.8(4) . . . . ?
C81 N17 N18 Tb4 15.3(5) . . . . ?
C82 C83 C84 C85 -171.1(4) . . . . ?
C82 C83 C84 O17 7.1(7) . . . . ?
C82 C83 C88 C87 173.0(5) . . . . ?
C83 C82 N18 N17 -173.4(5) . . . . ?
C83 C82 N18 Tb4 -11.2(7) . . . . ?
C83 C84 C85 C86 -1.1(7) . . . . ?
C83 C84 C85 C90 177.6(4) . . . . ?
C83 C84 O17 Tb3 -133.2(4) . . . . ?
C83 C84 O17 Tb4 27.3(6) . . . . ?
C84 C83 C88 C87 3.1(8) . . . . ?
C84 C85 C86 C87 1.6(7) . . . . ?
C84 C85 C90 O18 -64.0(5) . . . . ?
C85 C84 O17 Tb3 45.0(5) . . . . ?
C85 C84 O17 Tb4 -154.5(3) . . . . ?
C85 C86 C87 C88 0.2(8) . . . . ?
C85 C86 C87 C89 178.8(5) . . . . ?
C85 C90 O18 Tb1 -48.3(3) . . . . ?
C85 C90 O18 Tb2 -170.0(2) . . . . ?
C85 C90 O18 Tb3 78.1(3) . . . . ?
C86 C85 C90 O18 114.7(4) . . . . ?
C86 C87 C88 C83 -2.5(8) . . . . ?
C88 C83 C84 C85 -1.3(8) . . . . ?
C88 C83 C84 O17 176.9(5) . . . . ?
C89 C87 C88 C83 178.9(5) . . . . ?
C90 C85 C86 C87 -177.1(4) . . . . ?
N1 C1 C2 C3 -5.6(9) . . . . ?
N2 C6 O1 Tb1 -16.1(5) . . . . ?
N3 C7 C8 C9 169.9(5) . . . . ?
N3 C7 C8 C13 -14.8(9) . . . . ?
N4 C16 C17 C18 -0.5(8) . . . . ?
N5 C21 O4 Tb1 2.0(5) . . . . ?
N6 C22 C23 C24 170.6(5) . . . . ?
N6 C22 C23 C28 -9.9(9) . . . . ?
N7 C31 C32 C33 0.5(8) . . . . ?
N8 C36 O7 Tb2 -7.0(5) . . . . ?
N9 C37 C38 C39 172.1(5) . . . . ?
N9 C37 C38 C43 -12.2(9) . . . . ?
N10 C46 C47 C48 7.7(9) . . . . ?
N11 C51 O10 Tb5 -23.3(5) . . . . ?
N12 C52 C53 C54 170.4(5) . . . . ?
N12 C52 C53 C58 -15.0(9) . . . . ?
N13 C61 C62 C63 -3.7(12) . . . . ?
N14 C66 O13 Tb5 -9.7(7) . . . . ?
N15 C67 C68 C69 167.1(6) . . . . ?
N15 C67 C68 C73 -9.5(12) . . . . ?
N16 C76 C77 C78 -0.4(10) . . . . ?
N17 C81 O16 Tb4 -18.2(6) . . . . ?
N18 C82 C83 C84 -13.5(9) . . . . ?
N18 C82 C83 C88 176.4(5) . . . . ?
O1 C6 N2 N3 2.4(5) . . . . ?
O4 C21 N5 N6 -6.4(5) . . . . ?
O7 C36 N8 N9 -10.6(5) . . . . ?
O10 C51 N11 N12 8.4(5) . . . . ?
O13 C66 N14 N15 15.7(6) . . . . ?
O16 C81 N17 N18 0.2(6) . . . . ?
O17 C84 C85 C86 -179.4(4) . . . . ?
O17 C84 C85 C90 -0.7(6) . . . . ?
O19 N19 O20 Tb4 4.4(5) . . . . ?
O20 N19 O19 Tb4 -4.4(5) . . . . ?
O21 N19 O19 Tb4 -178.8(4) . . . . ?
O21 N19 O20 Tb4 178.2(5) . . . . ?
C93 C94 N20 C96 -89.8(12) . . . . ?
C93 C94 N20 C98 36.7(16) . . . . ?
C95 C96 N20 C94 41.8(12) . . . . ?
C95 C96 N20 C98 -93.8(11) . . . . ?
C97 C98 N20 C94 -55.1(16) . . . . ?
C97 C98 N20 C96 67.4(12) . . . . ?
C99 C100 N21 C102 -178.5(10) . . . . ?
C99 C100 N21 C104 67.9(11) . . . . ?
C101 C102 N21 C100 8.5(14) . . . . ?
C101 C102 N21 C104 118.7(10) . . . . ?
C103 C104 N21 C100 120.4(10) . . . . ?
C103 C104 N21 C102 3.5(13) . . . . ?
C105 C106 N22 C108 -21.1(15) . . . . ?
C105 C106 N22 C110 -145.2(11) . . . . ?
C107 C108 N22 C106 -20.0(15) . . . . ?
C107 C108 N22 C110 107.6(12) . . . . ?
C109 C110 N22 C106 -30.0(14) . . . . ?
C109 C110 N22 C108 -162.2(11) . . . . ?
C111 C112 N23 C114 8.8(15) . . . . ?
C111 C112 N23 C116 109.1(12) . . . . ?
C113 C114 N23 C112 118.7(12) . . . . ?
C113 C114 N23 C116 15.1(14) . . . . ?
C115 C116 N23 C112 123.2(10) . . . . ?
C115 C116 N23 C114 -122.9(10) . . . . ?
C117 C118 N24 C120 59.2(12) . . . . ?
C117 C118 N24 C122 -164.7(9) . . . . ?
C119 C120 N24 C118 166.7(9) . . . . ?
C119 C120 N24 C122 45.4(14) . . . . ?
C121 C122 N24 C118 -15.5(12) . . . . ?
C121 C122 N24 C120 110.0(12) . . . . ?
N7A C31 C32 C33 0.5(8) . . . . ?
N4A C16 C17 C18 -0.5(8) . . . . ?
N1A C1 C2 C3 -5.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
