# 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 2020

####################################################################### 
# 
# 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 1948748'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H77 N6 Nd3 O16, 3(C H4 O), 5[CH4O]'
_chemical_formula_sum            'C111 H109 N6 Nd3 O24'
_chemical_formula_weight         2343.76
_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'
Nd Nd -0.1943 3.0179 '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                   25.3875(18)
_cell_length_b                   17.4829(11)
_cell_length_c                   23.7829(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.600(2)
_cell_angle_gamma                90
_cell_volume                     10215.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.8269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4396
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            134366
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13838
_reflns_number_total             20092
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 364 electrons were
found in a volume of 1410Å^3 in 2 voids per unit cell.
This is consistent with the presence of 5[CH4O] per Formula Unit
which account for 360 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         2.571
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         20092
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.048
_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)+(0.0931P)²+30.9517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1682
_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
2. Restrained distances
 H5-H17A
 2.2 with sigma of 0.02
 H10I_$1-H10I
 2.2 with sigma of 0.02
 H10I_$2-H10G_$3
 2.15 with sigma of 0.02
3. Rigid bond restraints
 C104, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C59, C64, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C62, C61, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C105, O18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C63 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C59 \\sim C64 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C104 \\sim O17: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O17 \\sim C104: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C105 \\sim O18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O18 \\sim C105: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C59) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C24(H24), C51(H51), C19(H19), C88(H88), C81(H81), C72(H72),
 C33(H33), C99(H99), C39(H39), C103(H103), C3(H3), C63(H63), C62(H62), C61(H61),
  C60(H60), C59(H59), C73(H73), C100(H100), C71(H71), C66(H66), C55(H55),
 C5(H5A), C102(H102), C96(H96), C10(H10), C69(H69), C85(H85), C77(H77),
 C18(H18), C36(H36), C31(H31), C11(H11), C54(H54), C8(H8), C40(H40), C74(H74),
 C57(H57), C76(H76), C86(H86), C89(H89), C43(H43), C44(H44), C84(H84), C75(H75),
  C32(H32), C13(H13), C70(H70), C26(H26), C93(H93), C27(H27), C22(H22),
 C12(H12), C78(H78), C48(H48), C87(H87), C4(H4), C58(H58), C29(H29), C17(H17),
 C56(H56), C41(H41), C30(H30), C91(H91), C101(H101), C25(H25), C45(H45),
 C46(H46), C47(H47), C42(H42), C92(H92), C90(H90)
5.c Fitted hexagon refined as free rotating group:
 C64(C63,C62,C61,C60,C59)
5.d Tetrahedral OH refined with riding coordinates:
 O18(H18A)
5.e Idealised Me refined as rotating group:
 C106(H10D,H10E,H10F), C105(H10A,H10B,H10C), C104(H10G,H10H,H10I)
5.f Idealised tetrahedral OH refined as rotating group:
 O19(H19A), O17(H17A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Nd2 Nd 0.26454(2) 0.52210(2) 0.26494(2) 0.02042(10) Uani 1 1 d . . . . .
Nd3 Nd 0.33331(2) 0.55231(2) 0.14108(2) 0.02357(10) Uani 1 1 d . . . . .
Nd1 Nd 0.16752(2) 0.63867(2) 0.33107(2) 0.02503(10) Uani 1 1 d . . . . .
O6 O 0.1958(2) 0.5172(3) 0.3152(2) 0.0390(12) Uani 1 1 d . . . . .
O3 O 0.3389(2) 0.4884(3) 0.2276(2) 0.0380(12) Uani 1 1 d . . . . .
O13 O 0.2775(2) 0.4529(3) 0.0966(3) 0.0480(14) Uani 1 1 d . . . . .
O15 O 0.4207(2) 0.5913(3) 0.1784(3) 0.0485(14) Uani 1 1 d . . . . .
O11 O 0.2551(2) 0.3937(3) 0.2613(2) 0.0404(13) Uani 1 1 d . . . . .
O5 O 0.2537(2) 0.5651(3) 0.1720(2) 0.0355(12) Uani 1 1 d . . . . .
O8 O 0.2449(2) 0.6482(3) 0.4058(2) 0.0467(14) Uani 1 1 d . . . . .
O10 O 0.0834(2) 0.5865(4) 0.3046(2) 0.0490(14) Uani 1 1 d . . . . .
O12 O 0.3153(2) 0.4811(3) 0.3525(2) 0.0438(13) Uani 1 1 d . . . . .
O9 O 0.1264(2) 0.6843(3) 0.2399(2) 0.0470(14) Uani 1 1 d . . . . .
O16 O 0.3306(2) 0.6781(3) 0.1647(2) 0.0451(14) Uani 1 1 d . . . . .
N4 N 0.2579(3) 0.6119(4) 0.0684(3) 0.0410(16) Uani 1 1 d . . . . .
O1 O 0.1194(3) 0.7441(4) 0.3609(3) 0.0573(16) Uani 1 1 d . . . . .
O18 O 0.0061(3) 0.3948(5) 0.1042(4) 0.089(2) Uani 1 1 d . U . . .
H18A H 0.009030 0.350028 0.117402 0.133 Uiso 1 1 calc R . . . .
N3 N 0.3401(3) 0.6166(3) 0.2923(3) 0.0372(15) Uani 1 1 d . . . . .
O7 O 0.1472(2) 0.5950(4) 0.4131(2) 0.0514(15) Uani 1 1 d . . . . .
N2 N 0.3273(3) 0.6920(4) 0.3042(3) 0.0424(16) Uani 1 1 d . . . . .
H2 H 0.350891 0.729774 0.312509 0.051 Uiso 1 1 calc R . . . .
C2 C 0.1830(4) 0.8322(5) 0.3392(4) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.1611(3) 0.5464(4) 0.1417(3) 0.0433(16) Uani 1 1 d . . . . .
H5 H 0.129318 0.549587 0.116234 0.052 Uiso 1 1 calc DR . . . .
C80 C 0.2852(4) 0.3807(5) 0.0918(4) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.2057(3) 0.7682(4) 0.3255(3) 0.0440(16) Uani 1 1 d . . . . .
C24 C 0.0976(4) 0.3659(5) 0.2540(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.075403 0.349960 0.217427 0.070 Uiso 1 1 calc R . . . .
C21 C 0.2067(3) 0.5724(4) 0.1347(3) 0.0365(17) Uani 1 1 d . . . . .
C51 C 0.0383(4) 0.6314(5) 0.2117(4) 0.051(2) Uani 1 1 d . . . . .
H51 H 0.005401 0.629584 0.181870 0.061 Uiso 1 1 calc R . . . .
C19 C 0.1646(4) 0.6530(5) 0.0458(4) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.129676 0.650868 0.053532 0.063 Uiso 1 1 calc R . . . .
C88 C 0.4850(4) 0.3836(6) 0.1481(4) 0.058(2) Uani 1 1 d . . . . .
H88 H 0.483363 0.429835 0.168553 0.070 Uiso 1 1 calc R . . . .
C81 C 0.3360(3) 0.3457(5) 0.0997(4) 0.046(2) Uani 1 1 d . . . . .
H81 H 0.337712 0.291546 0.096972 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2768(3) 0.6977(4) 0.3011(3) 0.0354(17) Uani 1 1 d . . . . .
C72 C 0.4198(5) 0.4545(7) 0.5213(4) 0.076(3) Uani 1 1 d . . . . .
H72 H 0.456049 0.473322 0.533407 0.091 Uiso 1 1 calc R . . . .
C65 C 0.2643(3) 0.3401(4) 0.2991(3) 0.0396(18) Uani 1 1 d . . . . .
C33 C 0.1583(4) 0.5038(6) 0.5525(4) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.193493 0.518285 0.574622 0.070 Uiso 1 1 calc R . . . .
C16 C 0.2656(4) 0.6501(5) 0.0230(3) 0.048(2) Uani 1 1 d . . . . .
C99 C 0.3710(5) 0.8744(5) 0.2013(4) 0.065(3) Uani 1 1 d . . . . .
H99 H 0.409580 0.870840 0.211865 0.078 Uiso 1 1 calc R . . . .
C39 C 0.3403(4) 0.6479(5) 0.5441(4) 0.056(2) Uani 1 1 d . . . . .
H39 H 0.316347 0.645063 0.568870 0.068 Uiso 1 1 calc R . . . .
C49 C 0.0746(4) 0.7230(5) 0.1483(4) 0.046(2) Uani 1 1 d . . . . .
C103 C 0.2825(4) 0.8154(5) 0.1773(4) 0.051(2) Uani 1 1 d . . . . .
H103 H 0.260748 0.770460 0.170416 0.061 Uiso 1 1 calc R . . . .
C52 C 0.0423(3) 0.5888(5) 0.2625(4) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3874(3) 0.4719(5) 0.2634(3) 0.0408(18) Uani 1 1 d . . . . .
C3 C 0.2101(5) 0.9021(5) 0.3456(4) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.193129 0.946841 0.355504 0.078 Uiso 1 1 calc R . . . .
C1 C 0.1276(4) 0.8225(6) 0.3460(4) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.121854 0.856904 0.377018 0.078 Uiso 1 1 calc R . . . .
H1B H 0.100886 0.836217 0.309347 0.078 Uiso 1 1 calc R . . . .
C28 C 0.1636(3) 0.4556(4) 0.3127(4) 0.043(2) Uani 1 1 d . . . . .
C95 C 0.4458(3) 0.6508(5) 0.2026(4) 0.0436(19) Uani 1 1 d . . . . .
N6 N 0.1706(3) 0.5123(4) 0.1970(3) 0.0434(16) Uani 1 1 d . . . . .
C64 C 0.2482(3) 0.2619(3) 0.2770(3) 0.062(2) Uani 1 1 d . U . . .
C63 C 0.2510(4) 0.1997(4) 0.3140(2) 0.100(3) Uani 1 1 d G U . . .
H63 H 0.264536 0.206267 0.354764 0.120 Uiso 1 1 calc R . . . .
C62 C 0.2341(4) 0.1279(3) 0.2914(3) 0.112(4) Uani 1 1 d G U . . .
H62 H 0.236042 0.085397 0.316774 0.134 Uiso 1 1 calc R . . . .
C61 C 0.2144(4) 0.1183(3) 0.2318(3) 0.090(3) Uani 1 1 d G U . . .
H61 H 0.202798 0.069214 0.216398 0.109 Uiso 1 1 calc R . . . .
C60 C 0.2115(4) 0.1805(4) 0.1948(2) 0.113(4) Uani 1 1 d G U . . .
H60 H 0.198048 0.173900 0.154011 0.136 Uiso 1 1 calc R . . . .
C59 C 0.2285(4) 0.2523(3) 0.2173(3) 0.095(3) Uani 1 1 d G U . . .
H59 H 0.226542 0.294771 0.192000 0.114 Uiso 1 1 calc R . . . .
C37 C 0.2619(4) 0.6204(5) 0.4567(3) 0.044(2) Uani 1 1 d . . . . .
C67 C 0.3135(3) 0.4202(5) 0.3818(4) 0.0432(19) Uani 1 1 d . . . . .
C73 C 0.3931(4) 0.4522(6) 0.4632(4) 0.067(3) Uani 1 1 d . . . . .
H73 H 0.410630 0.471383 0.435189 0.080 Uiso 1 1 calc R . . . .
C38 C 0.3201(3) 0.6343(5) 0.4839(3) 0.0420(19) Uani 1 1 d . . . . .
C100 C 0.3452(5) 0.9455(6) 0.1967(5) 0.073(3) Uani 1 1 d . . . . .
H100 H 0.366701 0.990732 0.202395 0.087 Uiso 1 1 calc R . . . .
C71 C 0.3923(5) 0.4282(6) 0.5627(4) 0.072(3) Uani 1 1 d . . . . .
H71 H 0.409396 0.431928 0.603045 0.087 Uiso 1 1 calc R . . . .
C66 C 0.2892(4) 0.3515(4) 0.3583(4) 0.049(2) Uani 1 1 d . . . . .
H66 H 0.289676 0.309908 0.384137 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2083(3) 0.6130(4) 0.0798(3) 0.0411(18) Uani 1 1 d . . . . .
C50 C 0.0816(3) 0.6770(5) 0.2035(3) 0.0435(19) Uani 1 1 d . . . . .
C55 C -0.1005(4) 0.5094(7) 0.2467(5) 0.073(3) Uani 1 1 d . . . . .
H55 H -0.137042 0.520481 0.226851 0.088 Uiso 1 1 calc R . . . .
C34 C 0.1410(4) 0.5227(5) 0.4939(4) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.2858(4) 0.8404(4) 0.3224(4) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.321275 0.841667 0.316014 0.065 Uiso 1 1 calc R . . . .
C102 C 0.2575(4) 0.8859(5) 0.1746(4) 0.060(3) Uani 1 1 d . . . . .
H102 H 0.218993 0.889515 0.166187 0.072 Uiso 1 1 calc R . . . .
C53 C -0.0060(4) 0.5416(5) 0.2678(4) 0.049(2) Uani 1 1 d . . . . .
C96 C 0.4194(3) 0.7188(5) 0.2101(4) 0.046(2) Uani 1 1 d . . . . .
H96 H 0.440564 0.758924 0.231669 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4683(4) 0.5144(5) 0.3360(4) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.487903 0.553415 0.360245 0.067 Uiso 1 1 calc R . . . .
C69 C 0.3155(4) 0.3937(6) 0.4860(4) 0.059(2) Uani 1 1 d . . . . .
H69 H 0.280315 0.371562 0.473479 0.071 Uiso 1 1 calc R . . . .
C85 C 0.4915(4) 0.2484(6) 0.0886(7) 0.092(4) Uani 1 1 d . . . . .
H85 H 0.493522 0.201321 0.069309 0.110 Uiso 1 1 calc R . . . .
C77 C 0.1856(4) 0.2189(5) 0.0305(5) 0.067(3) Uani 1 1 d . . . . .
H77 H 0.185012 0.171762 0.010434 0.081 Uiso 1 1 calc R . . . .
O19 O 0.0248(5) 0.7479(6) 0.3904(6) 0.126(4) Uani 1 1 d . . . . .
H19A H 0.054629 0.727436 0.389884 0.189 Uiso 1 1 calc GR . . . .
C18 C 0.1735(4) 0.6966(6) -0.0004(4) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.145002 0.726726 -0.023465 0.073 Uiso 1 1 calc R . . . .
C36 C 0.2302(3) 0.5796(5) 0.4853(4) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.246730 0.558430 0.522318 0.056 Uiso 1 1 calc R . . . .
C82 C 0.3845(3) 0.3880(5) 0.1116(4) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.0720(5) 0.4408(6) 0.5466(5) 0.070(3) Uani 1 1 d . . . . .
H31 H 0.048619 0.413448 0.565009 0.084 Uiso 1 1 calc R . . . .
C11 C 0.4920(4) 0.4438(6) 0.3342(5) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.527616 0.433828 0.357544 0.085 Uiso 1 1 calc R . . . .
C54 C -0.0594(4) 0.5566(6) 0.2373(4) 0.061(3) Uani 1 1 d . . . . .
H54 H -0.067630 0.598027 0.210704 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3928(3) 0.6023(5) 0.3086(3) 0.0427(19) Uani 1 1 d . . . . .
H8 H 0.416848 0.642517 0.325297 0.051 Uiso 1 1 calc R . . . .
C94 C 0.5063(4) 0.6463(5) 0.2222(4) 0.052(2) Uani 1 1 d . . . . .
C40 C 0.3950(4) 0.6655(6) 0.5675(5) 0.067(3) Uani 1 1 d . . . . .
H40 H 0.408401 0.677190 0.607612 0.081 Uiso 1 1 calc R . . . .
C74 C 0.1867(4) 0.3591(5) 0.0864(5) 0.059(3) Uani 1 1 d . . . . .
H74 H 0.186325 0.406834 0.105347 0.071 Uiso 1 1 calc R . . . .
C68 C 0.3415(4) 0.4225(5) 0.4453(4) 0.049(2) Uani 1 1 d . . . . .
C57 C -0.0384(4) 0.4326(6) 0.3133(5) 0.064(3) Uani 1 1 d . . . . .
H57 H -0.031254 0.390582 0.339452 0.077 Uiso 1 1 calc R . . . .
C76 C 0.1387(4) 0.2457(6) 0.0447(5) 0.073(3) Uani 1 1 d . . . . .
H76 H 0.106471 0.215713 0.036189 0.087 Uiso 1 1 calc R . . . .
C86 C 0.5382(4) 0.2820(6) 0.1196(5) 0.074(3) Uani 1 1 d . . . . .
H86 H 0.572564 0.259867 0.120346 0.089 Uiso 1 1 calc R . . . .
C89 C 0.5331(4) 0.5957(6) 0.1926(6) 0.073(3) Uani 1 1 d . . . . .
H89 H 0.512597 0.563065 0.163174 0.088 Uiso 1 1 calc R . . . .
C15 C 0.3209(4) 0.6458(6) 0.0122(4) 0.061(3) Uani 1 1 d . . . . .
H15A H 0.318236 0.625383 -0.027266 0.073 Uiso 1 1 calc R . . . .
H15B H 0.337079 0.697614 0.014579 0.073 Uiso 1 1 calc R . . . .
C98 C 0.3388(4) 0.8087(5) 0.1899(3) 0.0432(19) Uani 1 1 d . . . . .
C9 C 0.4152(3) 0.5290(5) 0.3020(4) 0.0436(19) Uani 1 1 d . . . . .
C97 C 0.3638(3) 0.7310(4) 0.1877(3) 0.0409(18) Uani 1 1 d . . . . .
C79 C 0.2344(4) 0.3323(5) 0.0740(4) 0.046(2) Uani 1 1 d . . . . .
C43 C 0.3571(4) 0.6352(7) 0.4488(4) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.344186 0.625826 0.408332 0.083 Uiso 1 1 calc R . . . .
C44 C 0.1176(4) 0.7680(5) 0.1426(4) 0.054(2) Uani 1 1 d . . . . .
H44 H 0.150180 0.769260 0.172898 0.065 Uiso 1 1 calc R . . . .
C84 C 0.4412(4) 0.2812(5) 0.0847(5) 0.063(3) Uani 1 1 d . . . . .
H84 H 0.409239 0.258192 0.061305 0.075 Uiso 1 1 calc R . . . .
C75 C 0.1398(4) 0.3151(6) 0.0707(5) 0.073(3) Uani 1 1 d . . . . .
H75 H 0.107303 0.334091 0.078425 0.088 Uiso 1 1 calc R . . . .
C83 C 0.4374(4) 0.3495(5) 0.1157(4) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.1230(5) 0.4632(6) 0.5783(5) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.134365 0.450792 0.618464 0.084 Uiso 1 1 calc R . . . .
C13 C 0.4119(3) 0.4007(5) 0.2634(4) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.392525 0.361275 0.239287 0.057 Uiso 1 1 calc R . . . .
C70 C 0.3411(5) 0.3975(6) 0.5448(4) 0.065(3) Uani 1 1 d . . . . .
H70 H 0.323123 0.378919 0.572592 0.078 Uiso 1 1 calc R . . . .
C26 C 0.1264(4) 0.3511(5) 0.3584(4) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.124712 0.324514 0.392746 0.069 Uiso 1 1 calc R . . . .
C93 C 0.5378(4) 0.6912(5) 0.2670(5) 0.066(3) Uani 1 1 d . . . . .
H93 H 0.520237 0.724839 0.287835 0.080 Uiso 1 1 calc R . . . .
C27 C 0.1596(4) 0.4149(5) 0.3623(4) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.180013 0.431416 0.399404 0.066 Uiso 1 1 calc R . . . .
C22 C 0.1314(3) 0.4677(5) 0.2034(4) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.100989 0.460627 0.171071 0.054 Uiso 1 1 calc R . . . .
C35 C 0.1741(4) 0.5682(5) 0.4615(3) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.1314(4) 0.4290(5) 0.2561(4) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.4627(4) 0.3859(6) 0.2971(5) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.478558 0.336947 0.295768 0.084 Uiso 1 1 calc R . . . .
C78 C 0.2335(4) 0.2620(5) 0.0460(4) 0.057(2) Uani 1 1 d . . . . .
H78 H 0.265744 0.243216 0.037500 0.068 Uiso 1 1 calc R . . . .
C48 C 0.0273(4) 0.7220(7) 0.1033(4) 0.078(3) Uani 1 1 d . . . . .
H48 H -0.002890 0.691739 0.106316 0.094 Uiso 1 1 calc R . . . .
C87 C 0.5354(4) 0.3493(6) 0.1503(5) 0.068(3) Uani 1 1 d . . . . .
H87 H 0.567843 0.371996 0.172885 0.081 Uiso 1 1 calc R . . . .
C4 C 0.2626(5) 0.9055(5) 0.3372(4) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.282027 0.952512 0.341846 0.078 Uiso 1 1 calc R . . . .
C58 C 0.0042(4) 0.4787(6) 0.3052(4) 0.055(2) Uani 1 1 d . . . . .
H58 H 0.040629 0.467090 0.325517 0.066 Uiso 1 1 calc R . . . .
C29 C 0.0884(4) 0.4989(6) 0.4627(4) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.075795 0.511414 0.422693 0.073 Uiso 1 1 calc R . . . .
C17 C 0.2233(5) 0.6954(5) -0.0121(4) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.229784 0.724509 -0.043381 0.071 Uiso 1 1 calc R . . . .
C56 C -0.0907(4) 0.4490(7) 0.2826(5) 0.066(3) Uani 1 1 d . . . . .
H56 H -0.119982 0.417632 0.286925 0.080 Uiso 1 1 calc R . . . .
C41 C 0.4302(5) 0.6652(7) 0.5292(5) 0.081(4) Uani 1 1 d . . . . .
H41 H 0.467695 0.676539 0.544246 0.097 Uiso 1 1 calc R . . . .
C30 C 0.0552(4) 0.4577(6) 0.4896(5) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.020417 0.441222 0.467739 0.083 Uiso 1 1 calc R . . . .
C91 C 0.6192(5) 0.6417(7) 0.2515(7) 0.102(5) Uani 1 1 d . . . . .
H91 H 0.657874 0.641367 0.260968 0.123 Uiso 1 1 calc R . . . .
C101 C 0.2894(5) 0.9516(6) 0.1842(5) 0.076(3) Uani 1 1 d . . . . .
H101 H 0.272726 1.000532 0.182156 0.092 Uiso 1 1 calc R . . . .
C25 C 0.0951(5) 0.3252(6) 0.3036(4) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.072848 0.280928 0.300872 0.080 Uiso 1 1 calc R . . . .
C45 C 0.1133(5) 0.8119(6) 0.0925(4) 0.067(3) Uani 1 1 d . . . . .
H45 H 0.143146 0.842457 0.088677 0.080 Uiso 1 1 calc R . . . .
O2 O 0.2408(2) 0.6420(3) 0.2881(2) 0.0406(13) Uani 1 1 d . . . . .
O14 O 0.3872(2) 0.4594(3) 0.1200(3) 0.0521(15) Uani 1 1 d . . . . .
O4 O 0.3546(3) 0.5972(4) 0.0544(3) 0.0621(18) Uani 1 1 d . . . . .
C6 C 0.2566(3) 0.7726(5) 0.3167(3) 0.0438(19) Uani 1 1 d . . . . .
C46 C 0.0666(5) 0.8110(6) 0.0491(5) 0.072(3) Uani 1 1 d . . . . .
H46 H 0.063811 0.842215 0.015783 0.086 Uiso 1 1 calc R . . . .
C47 C 0.0246(5) 0.7667(8) 0.0529(5) 0.091(4) Uani 1 1 d . . . . .
H47 H -0.007123 0.765131 0.021577 0.109 Uiso 1 1 calc R . . . .
C42 C 0.4113(5) 0.6490(9) 0.4715(5) 0.093(4) Uani 1 1 d . . . . .
H42 H 0.435778 0.647438 0.447127 0.112 Uiso 1 1 calc R . . . .
C92 C 0.5931(5) 0.6877(7) 0.2811(6) 0.085(4) Uani 1 1 d . . . . .
H92 H 0.613537 0.717994 0.312161 0.102 Uiso 1 1 calc R . . . .
C90 C 0.5897(5) 0.5938(8) 0.2067(7) 0.095(4) Uani 1 1 d . . . . .
H90 H 0.608227 0.560812 0.186369 0.114 Uiso 1 1 calc R . . . .
C106 C -0.0180(7) 0.7030(8) 0.3587(9) 0.133(7) Uani 1 1 d . . . . .
H10D H -0.028159 0.720334 0.318224 0.200 Uiso 1 1 calc GR . . . .
H10E H -0.049307 0.707802 0.375508 0.200 Uiso 1 1 calc GR . . . .
H10F H -0.006404 0.649411 0.360198 0.200 Uiso 1 1 calc GR . . . .
C105 C -0.0168(8) 0.4427(11) 0.1404(9) 0.157(6) Uani 1 1 d . U . . .
H10A H -0.042198 0.478922 0.116226 0.235 Uiso 1 1 calc GR . . . .
H10B H 0.012328 0.470917 0.167239 0.235 Uiso 1 1 calc GR . . . .
H10C H -0.036310 0.411125 0.162610 0.235 Uiso 1 1 calc GR . . . .
C104 C 0.0294(8) 0.5266(10) 0.0558(4) 0.175(7) Uani 1 1 d . U . . .
H10G H 0.020185 0.573895 0.033351 0.262 Uiso 1 1 calc DGR . . . .
H10H H 0.035625 0.538003 0.097317 0.262 Uiso 1 1 calc GR . . . .
H10I H -0.000695 0.490120 0.044171 0.262 Uiso 1 1 calc DGR . . . .
O17 O 0.0744(5) 0.4964(8) 0.0457(8) 0.194(6) Uani 1 1 d . U . . .
H17A H 0.082421 0.456089 0.065208 0.292 Uiso 1 1 calc DGR . . . .


_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
Nd2 O6 2.352(5) . ?
Nd2 O3 2.353(5) . ?
Nd2 O11 2.258(5) . ?
Nd2 O5 2.284(5) . ?
Nd2 O12 2.270(5) . ?
Nd2 N3 2.490(6) . ?
Nd2 N6 2.527(7) . ?
Nd2 O2 2.287(5) . ?
Nd3 O3 2.315(5) . ?
Nd3 O13 2.322(5) . ?
Nd3 O15 2.276(6) . ?
Nd3 O5 2.330(5) . ?
Nd3 O16 2.275(5) . ?
Nd3 N4 2.465(7) . ?
Nd3 O14 2.260(6) . ?
Nd3 O4 2.391(6) . ?
Nd1 O6 2.304(5) . ?
Nd1 O8 2.299(5) . ?
Nd1 O10 2.260(6) . ?
Nd1 O9 2.299(5) . ?
Nd1 O1 2.414(6) . ?
Nd1 O7 2.271(6) . ?
Nd1 N1 2.480(7) . ?
Nd1 O2 2.338(5) . ?
O6 C28 1.343(9) . ?
O3 C14 1.341(9) . ?
O13 C80 1.286(9) . ?
O15 C95 1.279(10) . ?
O11 C65 1.278(9) . ?
O5 C21 1.301(9) . ?
O8 C37 1.275(9) . ?
O10 C52 1.253(10) . ?
O12 C67 1.280(9) . ?
O9 C50 1.250(9) . ?
O16 C97 1.279(9) . ?
N4 C16 1.325(10) . ?
N4 C20 1.351(11) . ?
O1 C1 1.444(11) . ?
O18 H18A 0.8400 . ?
O18 C105 1.425(17) . ?
N3 N2 1.402(9) . ?
N3 C8 1.321(10) . ?
O7 C35 1.272(9) . ?
N2 H2 0.8800 . ?
N2 C7 1.270(10) . ?
C2 N1 1.336(10) . ?
C2 C3 1.393(13) . ?
C2 C1 1.466(14) . ?
N5 H5 0.8800 . ?
N5 C21 1.294(10) . ?
N5 N6 1.407(9) . ?
C80 C81 1.398(11) . ?
C80 C79 1.511(12) . ?
N1 C6 1.363(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(12) . ?
C24 C25 1.394(13) . ?
C21 C20 1.495(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.401(12) . ?
C51 C50 1.410(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(11) . ?
C19 C18 1.402(12) . ?
C88 H88 0.9500 . ?
C88 C83 1.393(13) . ?
C88 C87 1.401(13) . ?
C81 H81 0.9500 . ?
C81 C82 1.404(11) . ?
C7 O2 1.318(9) . ?
C7 C6 1.485(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.377(13) . ?
C72 C71 1.422(15) . ?
C65 C64 1.485(9) . ?
C65 C66 1.406(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(12) . ?
C33 C32 1.402(14) . ?
C16 C15 1.492(13) . ?
C16 C17 1.423(13) . ?
C99 H99 0.9500 . ?
C99 C100 1.396(13) . ?
C99 C98 1.397(12) . ?
C39 H39 0.9500 . ?
C39 C38 1.413(12) . ?
C39 C40 1.393(13) . ?
C49 C50 1.512(12) . ?
C49 C44 1.379(12) . ?
C49 C48 1.393(12) . ?
C103 H103 0.9500 . ?
C103 C102 1.381(12) . ?
C103 C98 1.389(12) . ?
C52 C53 1.508(12) . ?
C14 C9 1.419(11) . ?
C14 C13 1.390(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C28 C27 1.403(12) . ?
C28 C23 1.464(12) . ?
C95 C96 1.398(11) . ?
C95 C94 1.490(12) . ?
N6 C22 1.305(10) . ?
C64 C63 1.3900 . ?
C64 C59 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C37 C38 1.476(11) . ?
C37 C36 1.377(12) . ?
C67 C66 1.400(11) . ?
C67 C68 1.499(12) . ?
C73 H73 0.9500 . ?
C73 C68 1.375(13) . ?
C38 C43 1.406(13) . ?
C100 H100 0.9500 . ?
C100 C101 1.377(16) . ?
C71 H71 0.9500 . ?
C71 C70 1.371(14) . ?
C66 H66 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.391(14) . ?
C55 C56 1.341(15) . ?
C34 C35 1.501(12) . ?
C34 C29 1.416(13) . ?
C5 H5A 0.9500 . ?
C5 C4 1.368(12) . ?
C5 C6 1.387(12) . ?
C102 H102 0.9500 . ?
C102 C101 1.391(14) . ?
C53 C54 1.392(12) . ?
C53 C58 1.398(13) . ?
C96 H96 0.9500 . ?
C96 C97 1.394(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(13) . ?
C10 C9 1.410(12) . ?
C69 H69 0.9500 . ?
C69 C68 1.396(13) . ?
C69 C70 1.386(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.363(15) . ?
C85 C84 1.381(13) . ?
C77 H77 0.9500 . ?
C77 C76 1.398(14) . ?
C77 C78 1.398(13) . ?
O19 H19A 0.8400 . ?
O19 C106 1.397(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.361(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.409(12) . ?
C82 C83 1.485(12) . ?
C82 O14 1.263(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(16) . ?
C31 C30 1.348(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.424(15) . ?
C54 H54 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.426(12) . ?
C94 C89 1.408(14) . ?
C94 C93 1.400(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.429(15) . ?
C74 H74 0.9500 . ?
C74 C79 1.398(12) . ?
C74 C75 1.386(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.401(13) . ?
C57 C56 1.375(14) . ?
C76 H76 0.9500 . ?
C76 C75 1.359(14) . ?
C86 H86 0.9500 . ?
C86 C87 1.395(15) . ?
C89 H89 0.9500 . ?
C89 C90 1.392(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O4 1.425(11) . ?
C98 C97 1.506(11) . ?
C79 C78 1.394(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.367(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(13) . ?
C84 H84 0.9500 . ?
C84 C83 1.418(12) . ?
C75 H75 0.9500 . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.360(13) . ?
C70 H70 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.385(13) . ?
C26 C25 1.419(14) . ?
C93 H93 0.9500 . ?
C93 C92 1.360(15) . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.424(12) . ?
C12 H12 0.9500 . ?
C78 H78 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.417(14) . ?
C87 H87 0.9500 . ?
C4 H4 0.9500 . ?
C58 H58 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.381(13) . ?
C17 H17 0.9500 . ?
C56 H56 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.364(15) . ?
C30 H30 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.348(19) . ?
C91 C90 1.413(19) . ?
C101 H101 0.9500 . ?
C25 H25 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.361(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.339(15) . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C92 H92 0.9500 . ?
C90 H90 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 O17 1.334(19) . ?
O17 H17A 0.8400 . ?

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
O6 Nd2 O3 161.88(18) . . ?
O6 Nd2 N3 120.81(19) . . ?
O6 Nd2 N6 67.8(2) . . ?
O3 Nd2 N3 68.11(19) . . ?
O3 Nd2 N6 117.3(2) . . ?
O11 Nd2 O6 84.11(18) . . ?
O11 Nd2 O3 79.89(19) . . ?
O11 Nd2 O5 107.75(18) . . ?
O11 Nd2 O12 75.61(18) . . ?
O11 Nd2 N3 137.5(2) . . ?
O11 Nd2 N6 80.5(2) . . ?
O11 Nd2 O2 152.74(19) . . ?
O5 Nd2 O6 125.43(18) . . ?
O5 Nd2 O3 68.30(18) . . ?
O5 Nd2 N3 86.10(19) . . ?
O5 Nd2 N6 62.5(2) . . ?
O5 Nd2 O2 87.51(18) . . ?
O12 Nd2 O6 81.0(2) . . ?
O12 Nd2 O3 86.77(19) . . ?
O12 Nd2 O5 153.3(2) . . ?
O12 Nd2 N3 75.4(2) . . ?
O12 Nd2 N6 142.3(2) . . ?
O12 Nd2 O2 101.03(19) . . ?
N3 Nd2 N6 138.8(2) . . ?
O2 Nd2 O6 68.70(18) . . ?
O2 Nd2 O3 127.26(18) . . ?
O2 Nd2 N3 63.96(19) . . ?
O2 Nd2 N6 87.3(2) . . ?
O3 Nd3 O13 86.4(2) . . ?
O3 Nd3 O5 68.19(18) . . ?
O3 Nd3 N4 133.6(2) . . ?
O3 Nd3 O4 161.5(2) . . ?
O13 Nd3 O5 74.78(19) . . ?
O13 Nd3 N4 73.7(2) . . ?
O13 Nd3 O4 95.6(2) . . ?
O15 Nd3 O3 87.9(2) . . ?
O15 Nd3 O13 145.5(2) . . ?
O15 Nd3 O5 133.35(19) . . ?
O15 Nd3 N4 131.0(2) . . ?
O15 Nd3 O4 80.1(2) . . ?
O5 Nd3 N4 66.30(19) . . ?
O5 Nd3 O4 130.1(2) . . ?
O16 Nd3 O3 104.25(19) . . ?
O16 Nd3 O13 141.52(19) . . ?
O16 Nd3 O15 72.67(19) . . ?
O16 Nd3 O5 75.31(19) . . ?
O16 Nd3 N4 72.4(2) . . ?
O16 Nd3 O4 85.6(2) . . ?
O14 Nd3 O3 86.9(2) . . ?
O14 Nd3 O13 72.3(2) . . ?
O14 Nd3 O15 73.5(2) . . ?
O14 Nd3 O5 139.6(2) . . ?
O14 Nd3 O16 143.8(2) . . ?
O14 Nd3 N4 123.7(2) . . ?
O14 Nd3 O4 76.3(2) . . ?
O4 Nd3 N4 64.0(2) . . ?
O6 Nd1 O1 162.5(2) . . ?
O6 Nd1 N1 133.7(2) . . ?
O6 Nd1 O2 68.68(18) . . ?
O8 Nd1 O6 87.28(19) . . ?
O8 Nd1 O1 96.6(2) . . ?
O8 Nd1 N1 72.9(2) . . ?
O8 Nd1 O2 73.5(2) . . ?
O10 Nd1 O6 83.9(2) . . ?
O10 Nd1 O8 143.9(2) . . ?
O10 Nd1 O9 72.8(2) . . ?
O10 Nd1 O1 83.0(2) . . ?
O10 Nd1 O7 72.6(2) . . ?
O10 Nd1 N1 135.1(2) . . ?
O10 Nd1 O2 133.47(19) . . ?
O9 Nd1 O6 104.57(19) . . ?
O9 Nd1 O8 143.1(2) . . ?
O9 Nd1 O1 82.5(2) . . ?
O9 Nd1 N1 74.0(2) . . ?
O9 Nd1 O2 78.6(2) . . ?
O1 Nd1 N1 63.4(2) . . ?
O7 Nd1 O6 88.8(2) . . ?
O7 Nd1 O8 72.3(2) . . ?
O7 Nd1 O9 141.1(2) . . ?
O7 Nd1 O1 76.3(2) . . ?
O7 Nd1 N1 122.0(2) . . ?
O7 Nd1 O2 139.6(2) . . ?
O2 Nd1 O1 128.8(2) . . ?
O2 Nd1 N1 65.7(2) . . ?
Nd1 O6 Nd2 110.6(2) . . ?
C28 O6 Nd2 121.8(5) . . ?
C28 O6 Nd1 122.3(5) . . ?
Nd3 O3 Nd2 109.9(2) . . ?
C14 O3 Nd2 120.8(5) . . ?
C14 O3 Nd3 120.5(5) . . ?
C80 O13 Nd3 133.3(6) . . ?
C95 O15 Nd3 138.1(5) . . ?
C65 O11 Nd2 134.7(5) . . ?
Nd2 O5 Nd3 111.8(2) . . ?
C21 O5 Nd2 124.0(5) . . ?
C21 O5 Nd3 120.8(5) . . ?
C37 O8 Nd1 136.4(6) . . ?
C52 O10 Nd1 138.5(6) . . ?
C67 O12 Nd2 132.2(5) . . ?
C50 O9 Nd1 137.3(6) . . ?
C97 O16 Nd3 138.3(5) . . ?
C16 N4 Nd3 122.4(6) . . ?
C16 N4 C20 119.6(8) . . ?
C20 N4 Nd3 117.6(5) . . ?
C1 O1 Nd1 122.5(6) . . ?
C105 O18 H18A 109.5 . . ?
N2 N3 Nd2 118.3(5) . . ?
C8 N3 Nd2 127.5(5) . . ?
C8 N3 N2 112.8(6) . . ?
C35 O7 Nd1 135.7(6) . . ?
N3 N2 H2 125.0 . . ?
C7 N2 N3 110.1(6) . . ?
C7 N2 H2 125.0 . . ?
N1 C2 C3 122.0(9) . . ?
N1 C2 C1 114.6(8) . . ?
C3 C2 C1 123.4(9) . . ?
C21 N5 H5 125.6 . . ?
C21 N5 N6 108.7(6) . . ?
N6 N5 H5 125.6 . . ?
O13 C80 C81 125.0(8) . . ?
O13 C80 C79 116.0(8) . . ?
C81 C80 C79 119.0(7) . . ?
C2 N1 Nd1 123.6(6) . . ?
C2 N1 C6 118.4(8) . . ?
C6 N1 Nd1 117.3(5) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(9) . . ?
C25 C24 H24 118.9 . . ?
O5 C21 C20 114.9(7) . . ?
N5 C21 O5 125.0(7) . . ?
N5 C21 C20 120.2(7) . . ?
C52 C51 H51 119.0 . . ?
C52 C51 C50 122.0(8) . . ?
C50 C51 H51 119.0 . . ?
C20 C19 H19 121.1 . . ?
C20 C19 C18 117.8(9) . . ?
C18 C19 H19 121.1 . . ?
C83 C88 H88 120.2 . . ?
C83 C88 C87 119.5(9) . . ?
C87 C88 H88 120.2 . . ?
C80 C81 H81 119.0 . . ?
C80 C81 C82 121.9(8) . . ?
C82 C81 H81 119.0 . . ?
N2 C7 O2 125.8(7) . . ?
N2 C7 C6 117.5(7) . . ?
O2 C7 C6 116.6(7) . . ?
C73 C72 H72 120.6 . . ?
C73 C72 C71 118.8(10) . . ?
C71 C72 H72 120.6 . . ?
O11 C65 C64 116.2(7) . . ?
O11 C65 C66 123.8(7) . . ?
C66 C65 C64 120.0(7) . . ?
C34 C33 H33 120.5 . . ?
C34 C33 C32 119.0(10) . . ?
C32 C33 H33 120.5 . . ?
N4 C16 C15 117.1(8) . . ?
N4 C16 C17 120.9(9) . . ?
C17 C16 C15 122.0(8) . . ?
C100 C99 H99 120.7 . . ?
C100 C99 C98 118.6(10) . . ?
C98 C99 H99 120.7 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C40 C39 C38 120.9(9) . . ?
C44 C49 C50 117.8(8) . . ?
C44 C49 C48 118.8(8) . . ?
C48 C49 C50 123.4(8) . . ?
C102 C103 H103 119.3 . . ?
C102 C103 C98 121.4(9) . . ?
C98 C103 H103 119.3 . . ?
O10 C52 C51 124.8(8) . . ?
O10 C52 C53 116.6(8) . . ?
C51 C52 C53 118.6(8) . . ?
O3 C14 C9 119.1(7) . . ?
O3 C14 C13 122.2(7) . . ?
C13 C14 C9 118.8(8) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(9) . . ?
C4 C3 H3 120.5 . . ?
O1 C1 C2 109.7(7) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O6 C28 C27 122.9(8) . . ?
O6 C28 C23 119.2(7) . . ?
C27 C28 C23 118.0(8) . . ?
O15 C95 C96 123.4(8) . . ?
O15 C95 C94 117.0(7) . . ?
C96 C95 C94 119.5(8) . . ?
N5 N6 Nd2 118.8(5) . . ?
C22 N6 Nd2 126.2(6) . . ?
C22 N6 N5 114.0(7) . . ?
C63 C64 C65 122.0(5) . . ?
C63 C64 C59 120.0 . . ?
C59 C64 C65 118.0(5) . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C64 C59 H59 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 H59 120.0 . . ?
O8 C37 C38 114.5(8) . . ?
O8 C37 C36 124.6(8) . . ?
C36 C37 C38 120.9(7) . . ?
O12 C67 C66 124.7(8) . . ?
O12 C67 C68 117.0(7) . . ?
C66 C67 C68 118.3(7) . . ?
C72 C73 H73 119.6 . . ?
C68 C73 C72 120.8(10) . . ?
C68 C73 H73 119.6 . . ?
C39 C38 C37 122.7(8) . . ?
C43 C38 C39 118.1(8) . . ?
C43 C38 C37 119.1(8) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.5(10) . . ?
C101 C100 H100 119.3 . . ?
C72 C71 H71 119.8 . . ?
C70 C71 C72 120.3(9) . . ?
C70 C71 H71 119.8 . . ?
C65 C66 H66 117.9 . . ?
C67 C66 C65 124.3(8) . . ?
C67 C66 H66 117.9 . . ?
N4 C20 C21 113.6(7) . . ?
N4 C20 C19 122.6(8) . . ?
C19 C20 C21 123.7(8) . . ?
O9 C50 C51 124.5(8) . . ?
O9 C50 C49 115.7(8) . . ?
C51 C50 C49 119.8(7) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C56 C55 C54 122.9(10) . . ?
C33 C34 C35 124.3(9) . . ?
C33 C34 C29 118.2(9) . . ?
C29 C34 C35 117.6(8) . . ?
C4 C5 H5A 120.6 . . ?
C4 C5 C6 118.9(10) . . ?
C6 C5 H5A 120.6 . . ?
C103 C102 H102 120.4 . . ?
C103 C102 C101 119.3(10) . . ?
C101 C102 H102 120.4 . . ?
C54 C53 C52 124.0(9) . . ?
C54 C53 C58 118.7(9) . . ?
C58 C53 C52 117.3(8) . . ?
C95 C96 H96 118.3 . . ?
C97 C96 C95 123.5(8) . . ?
C97 C96 H96 118.3 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.5(9) . . ?
C9 C10 H10 119.8 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 119.9(9) . . ?
C86 C85 H85 119.3 . . ?
C86 C85 C84 121.4(10) . . ?
C84 C85 H85 119.3 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.5(9) . . ?
C78 C77 H77 120.3 . . ?
C106 O19 H19A 109.5 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C37 C36 H36 118.9 . . ?
C37 C36 C35 122.3(8) . . ?
C35 C36 H36 118.9 . . ?
C81 C82 C83 120.5(7) . . ?
O14 C82 C81 124.3(8) . . ?
O14 C82 C83 115.2(7) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(11) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(9) . . ?
C12 C11 H11 120.3 . . ?
C55 C54 C53 118.4(10) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
N3 C8 H8 118.6 . . ?
N3 C8 C9 122.7(7) . . ?
C9 C8 H8 118.6 . . ?
C89 C94 C95 117.8(9) . . ?
C93 C94 C95 123.7(9) . . ?
C93 C94 C89 118.4(9) . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.6(10) . . ?
C41 C40 H40 121.2 . . ?
C79 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C75 C74 C79 119.2(9) . . ?
C73 C68 C67 119.7(9) . . ?
C73 C68 C69 120.2(9) . . ?
C69 C68 C67 120.1(8) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 118.9(10) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 C77 119.2(10) . . ?
C75 C76 H76 120.4 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.6(10) . . ?
C87 C86 H86 120.2 . . ?
C94 C89 H89 120.2 . . ?
C90 C89 C94 119.7(12) . . ?
C90 C89 H89 120.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O4 C15 C16 109.4(7) . . ?
O4 C15 H15A 109.8 . . ?
O4 C15 H15B 109.8 . . ?
C99 C98 C97 121.2(8) . . ?
C103 C98 C99 119.5(8) . . ?
C103 C98 C97 119.2(8) . . ?
C14 C9 C8 123.9(7) . . ?
C10 C9 C14 119.4(8) . . ?
C10 C9 C8 116.8(8) . . ?
O16 C97 C96 123.4(8) . . ?
O16 C97 C98 115.3(7) . . ?
C96 C97 C98 121.3(7) . . ?
C74 C79 C80 118.4(8) . . ?
C78 C79 C80 122.6(8) . . ?
C78 C79 C74 119.0(8) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.7(10) . . ?
C42 C43 H43 119.2 . . ?
C49 C44 H44 119.9 . . ?
C49 C44 C45 120.2(9) . . ?
C45 C44 H44 119.9 . . ?
C85 C84 H84 120.1 . . ?
C85 C84 C83 119.8(9) . . ?
C83 C84 H84 120.1 . . ?
C74 C75 H75 118.8 . . ?
C76 C75 C74 122.4(10) . . ?
C76 C75 H75 118.8 . . ?
C88 C83 C82 119.1(8) . . ?
C88 C83 C84 119.1(9) . . ?
C84 C83 C82 121.8(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.3(10) . . ?
C31 C32 H32 119.4 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.8(9) . . ?
C12 C13 H13 119.1 . . ?
C71 C70 C69 119.9(10) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(9) . . ?
C25 C26 H26 119.7 . . ?
C94 C93 H93 119.3 . . ?
C92 C93 C94 121.3(11) . . ?
C92 C93 H93 119.3 . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.7(9) . . ?
C26 C27 H27 119.2 . . ?
N6 C22 H22 118.1 . . ?
N6 C22 C23 123.8(8) . . ?
C23 C22 H22 118.1 . . ?
O7 C35 C34 114.7(8) . . ?
O7 C35 C36 124.7(8) . . ?
C36 C35 C34 120.6(7) . . ?
C24 C23 C28 118.8(8) . . ?
C24 C23 C22 118.8(8) . . ?
C22 C23 C28 122.3(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(9) . . ?
C79 C78 H78 119.7 . . ?
C49 C48 H48 120.3 . . ?
C49 C48 C47 119.5(10) . . ?
C47 C48 H48 120.3 . . ?
C88 C87 H87 119.7 . . ?
C86 C87 C88 120.6(10) . . ?
C86 C87 H87 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(10) . . ?
C5 C4 H4 120.3 . . ?
C53 C58 C57 120.9(9) . . ?
C53 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C34 C29 H29 119.5 . . ?
C30 C29 C34 121.0(10) . . ?
C30 C29 H29 119.5 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(9) . . ?
C18 C17 H17 120.3 . . ?
C55 C56 C57 120.1(10) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(10) . . ?
C42 C41 H41 119.1 . . ?
C31 C30 C29 120.4(11) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C92 C91 H91 119.7 . . ?
C92 C91 C90 120.7(12) . . ?
C90 C91 H91 119.7 . . ?
C100 C101 C102 119.8(9) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C24 C25 C26 118.7(9) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(10) . . ?
C46 C45 H45 119.8 . . ?
Nd2 O2 Nd1 111.7(2) . . ?
C7 O2 Nd2 121.6(5) . . ?
C7 O2 Nd1 119.9(5) . . ?
C82 O14 Nd3 137.1(6) . . ?
C15 O4 Nd3 125.3(6) . . ?
N1 C6 C7 112.9(7) . . ?
N1 C6 C5 122.5(8) . . ?
C5 C6 C7 124.7(8) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(10) . . ?
C47 C46 H46 119.6 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(10) . . ?
C46 C47 H47 119.8 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.8(11) . . ?
C41 C42 H42 120.1 . . ?
C93 C92 H92 119.6 . . ?
C91 C92 C93 120.7(12) . . ?
C91 C92 H92 119.6 . . ?
C89 C90 C91 119.1(13) . . ?
C89 C90 H90 120.4 . . ?
C91 C90 H90 120.4 . . ?
O19 C106 H10D 109.5 . . ?
O19 C106 H10E 109.5 . . ?
O19 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
O18 C105 H10A 109.5 . . ?
O18 C105 H10B 109.5 . . ?
O18 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O17 C104 H10G 109.5 . . ?
O17 C104 H10H 109.5 . . ?
O17 C104 H10I 109.5 . . ?
C104 O17 H17A 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
Nd2 O6 C28 C27 122.2(7) . . . . ?
Nd2 O6 C28 C23 -57.4(9) . . . . ?
Nd2 O3 C14 C9 -61.9(9) . . . . ?
Nd2 O3 C14 C13 118.9(7) . . . . ?
Nd2 O11 C65 C64 176.1(5) . . . . ?
Nd2 O11 C65 C66 -5.3(13) . . . . ?
Nd2 O5 C21 N5 -10.4(10) . . . . ?
Nd2 O5 C21 C20 170.7(5) . . . . ?
Nd2 O12 C67 C66 21.2(13) . . . . ?
Nd2 O12 C67 C68 -161.6(6) . . . . ?
Nd2 N3 N2 C7 3.1(8) . . . . ?
Nd2 N3 C8 C9 12.6(11) . . . . ?
Nd2 N6 C22 C23 13.9(12) . . . . ?
Nd3 O3 C14 C9 82.2(8) . . . . ?
Nd3 O3 C14 C13 -97.1(8) . . . . ?
Nd3 O13 C80 C81 -19.2(13) . . . . ?
Nd3 O13 C80 C79 163.3(5) . . . . ?
Nd3 O15 C95 C96 -4.0(14) . . . . ?
Nd3 O15 C95 C94 177.5(6) . . . . ?
Nd3 O5 C21 N5 147.0(6) . . . . ?
Nd3 O5 C21 C20 -31.8(8) . . . . ?
Nd3 O16 C97 C96 -4.1(13) . . . . ?
Nd3 O16 C97 C98 176.6(5) . . . . ?
Nd3 N4 C16 C15 9.2(10) . . . . ?
Nd3 N4 C16 C17 -168.4(6) . . . . ?
Nd3 N4 C20 C21 -3.6(8) . . . . ?
Nd3 N4 C20 C19 171.9(6) . . . . ?
Nd1 O6 C28 C27 -85.8(9) . . . . ?
Nd1 O6 C28 C23 94.5(8) . . . . ?
Nd1 O8 C37 C38 169.4(5) . . . . ?
Nd1 O8 C37 C36 -9.9(13) . . . . ?
Nd1 O10 C52 C51 1.5(14) . . . . ?
Nd1 O10 C52 C53 -178.6(6) . . . . ?
Nd1 O9 C50 C51 0.4(14) . . . . ?
Nd1 O9 C50 C49 178.7(5) . . . . ?
Nd1 O1 C1 C2 -28.5(10) . . . . ?
Nd1 O7 C35 C34 -160.0(6) . . . . ?
Nd1 O7 C35 C36 20.9(13) . . . . ?
Nd1 N1 C6 C7 10.6(9) . . . . ?
Nd1 N1 C6 C5 -169.0(6) . . . . ?
O6 C28 C27 C26 -179.4(8) . . . . ?
O6 C28 C23 C24 -179.0(8) . . . . ?
O6 C28 C23 C22 -2.3(12) . . . . ?
O3 C14 C9 C10 -174.4(8) . . . . ?
O3 C14 C9 C8 4.9(13) . . . . ?
O3 C14 C13 C12 175.6(9) . . . . ?
O13 C80 C81 C82 -2.7(14) . . . . ?
O13 C80 C79 C74 -25.5(12) . . . . ?
O13 C80 C79 C78 154.9(8) . . . . ?
O15 C95 C96 C97 -5.6(14) . . . . ?
O15 C95 C94 C89 27.3(12) . . . . ?
O15 C95 C94 C93 -154.9(9) . . . . ?
O11 C65 C64 C63 -173.6(6) . . . . ?
O11 C65 C64 C59 4.7(10) . . . . ?
O11 C65 C66 C67 -9.0(15) . . . . ?
O5 C21 C20 N4 22.0(10) . . . . ?
O5 C21 C20 C19 -153.5(8) . . . . ?
O8 C37 C38 C39 144.4(8) . . . . ?
O8 C37 C38 C43 -34.8(12) . . . . ?
O8 C37 C36 C35 -3.5(14) . . . . ?
O10 C52 C53 C54 156.4(9) . . . . ?
O10 C52 C53 C58 -24.4(12) . . . . ?
O12 C67 C66 C65 0.9(15) . . . . ?
O12 C67 C68 C73 -46.4(12) . . . . ?
O12 C67 C68 C69 134.3(9) . . . . ?
N4 C16 C15 O4 1.7(11) . . . . ?
N4 C16 C17 C18 -3.1(13) . . . . ?
N3 N2 C7 O2 -0.7(11) . . . . ?
N3 N2 C7 C6 175.5(6) . . . . ?
N3 C8 C9 C14 19.4(13) . . . . ?
N3 C8 C9 C10 -161.2(8) . . . . ?
N2 N3 C8 C9 178.6(7) . . . . ?
N2 C7 O2 Nd2 -2.4(11) . . . . ?
N2 C7 O2 Nd1 146.2(7) . . . . ?
N2 C7 C6 N1 -165.2(7) . . . . ?
N2 C7 C6 C5 14.4(12) . . . . ?
C2 N1 C6 C7 -179.3(7) . . . . ?
C2 N1 C6 C5 1.1(12) . . . . ?
C2 C3 C4 C5 0.8(15) . . . . ?
N5 C21 C20 N4 -156.9(7) . . . . ?
N5 C21 C20 C19 27.6(12) . . . . ?
N5 N6 C22 C23 -178.1(7) . . . . ?
C80 C81 C82 C83 -175.7(8) . . . . ?
C80 C81 C82 O14 4.9(15) . . . . ?
C80 C79 C78 C77 179.8(9) . . . . ?
N1 C2 C3 C4 0.2(15) . . . . ?
N1 C2 C1 O1 24.7(11) . . . . ?
C21 N5 N6 Nd2 5.5(8) . . . . ?
C21 N5 N6 C22 -163.5(7) . . . . ?
C51 C52 C53 C54 -23.8(13) . . . . ?
C51 C52 C53 C58 155.5(9) . . . . ?
C19 C18 C17 C16 -0.3(14) . . . . ?
C81 C80 C79 C74 156.9(9) . . . . ?
C81 C80 C79 C78 -22.8(13) . . . . ?
C81 C82 C83 C88 -155.6(9) . . . . ?
C81 C82 C83 C84 28.2(14) . . . . ?
C81 C82 O14 Nd3 16.4(15) . . . . ?
C72 C73 C68 C67 -179.6(10) . . . . ?
C72 C73 C68 C69 -0.4(16) . . . . ?
C72 C71 C70 C69 -1.5(17) . . . . ?
C65 C64 C63 C62 178.2(8) . . . . ?
C65 C64 C59 C60 -178.3(8) . . . . ?
C33 C34 C35 O7 -164.0(8) . . . . ?
C33 C34 C35 C36 15.1(13) . . . . ?
C33 C34 C29 C30 -0.3(14) . . . . ?
C16 N4 C20 C21 -175.7(7) . . . . ?
C16 N4 C20 C19 -0.2(12) . . . . ?
C16 C15 O4 Nd3 -12.7(10) . . . . ?
C99 C100 C101 C102 -1.4(18) . . . . ?
C99 C98 C97 O16 -165.2(8) . . . . ?
C99 C98 C97 C96 15.5(12) . . . . ?
C39 C38 C43 C42 -0.3(16) . . . . ?
C39 C40 C41 C42 0.5(18) . . . . ?
C49 C44 C45 C46 0.6(15) . . . . ?
C49 C48 C47 C46 -2(2) . . . . ?
C103 C102 C101 C100 -0.5(17) . . . . ?
C103 C98 C97 O16 11.4(11) . . . . ?
C103 C98 C97 C96 -167.9(8) . . . . ?
C52 C51 C50 O9 -0.7(14) . . . . ?
C52 C51 C50 C49 -178.9(8) . . . . ?
C52 C53 C54 C55 -179.0(9) . . . . ?
C52 C53 C58 C57 179.1(8) . . . . ?
C14 C13 C12 C11 1.0(16) . . . . ?
C3 C2 N1 Nd1 168.4(7) . . . . ?
C3 C2 N1 C6 -1.1(13) . . . . ?
C3 C2 C1 O1 -156.2(9) . . . . ?
C1 C2 N1 Nd1 -12.4(10) . . . . ?
C1 C2 N1 C6 178.1(7) . . . . ?
C1 C2 C3 C4 -178.9(9) . . . . ?
C95 C96 C97 O16 9.3(13) . . . . ?
C95 C96 C97 C98 -171.5(8) . . . . ?
C95 C94 C89 C90 175.3(10) . . . . ?
C95 C94 C93 C92 -176.5(10) . . . . ?
N6 N5 C21 O5 2.3(11) . . . . ?
N6 N5 C21 C20 -178.9(6) . . . . ?
N6 C22 C23 C24 -160.1(9) . . . . ?
N6 C22 C23 C28 23.2(13) . . . . ?
C64 C65 C66 C67 169.6(8) . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C64 C59 C60 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C64 0.0 . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C37 C38 C43 C42 178.9(11) . . . . ?
C37 C36 C35 O7 -1.6(14) . . . . ?
C37 C36 C35 C34 179.4(8) . . . . ?
C73 C72 C71 C70 3.3(18) . . . . ?
C38 C39 C40 C41 -3.2(15) . . . . ?
C38 C37 C36 C35 177.2(8) . . . . ?
C38 C43 C42 C41 -2(2) . . . . ?
C100 C99 C98 C103 -3.2(14) . . . . ?
C100 C99 C98 C97 173.4(9) . . . . ?
C71 C72 C73 C68 -2.4(18) . . . . ?
C66 C65 C64 C63 7.7(11) . . . . ?
C66 C65 C64 C59 -174.0(7) . . . . ?
C66 C67 C68 C73 131.0(10) . . . . ?
C66 C67 C68 C69 -48.3(12) . . . . ?
C20 N4 C16 C15 -179.2(7) . . . . ?
C20 N4 C16 C17 3.3(11) . . . . ?
C20 C19 C18 C17 3.2(14) . . . . ?
C50 C51 C52 O10 -0.2(14) . . . . ?
C50 C51 C52 C53 179.9(8) . . . . ?
C50 C49 C44 C45 -179.8(8) . . . . ?
C50 C49 C48 C47 -179.6(11) . . . . ?
C34 C33 C32 C31 0.9(15) . . . . ?
C34 C29 C30 C31 1.5(17) . . . . ?
C102 C103 C98 C99 1.4(14) . . . . ?
C102 C103 C98 C97 -175.2(8) . . . . ?
C96 C95 C94 C89 -151.4(9) . . . . ?
C96 C95 C94 C93 26.4(13) . . . . ?
C10 C11 C12 C13 0.5(17) . . . . ?
C85 C86 C87 C88 -1.9(18) . . . . ?
C85 C84 C83 C88 2.2(16) . . . . ?
C85 C84 C83 C82 178.4(11) . . . . ?
C77 C76 C75 C74 -3.2(19) . . . . ?
C18 C19 C20 N4 -3.1(13) . . . . ?
C18 C19 C20 C21 172.0(8) . . . . ?
C36 C37 C38 C39 -36.3(13) . . . . ?
C36 C37 C38 C43 144.6(9) . . . . ?
C11 C10 C9 C14 -3.6(14) . . . . ?
C11 C10 C9 C8 177.0(9) . . . . ?
C54 C55 C56 C57 1.7(18) . . . . ?
C54 C53 C58 C57 -1.6(14) . . . . ?
C8 N3 N2 C7 -164.4(7) . . . . ?
C94 C95 C96 C97 172.9(8) . . . . ?
C94 C89 C90 C91 1.5(19) . . . . ?
C94 C93 C92 C91 1.3(18) . . . . ?
C40 C39 C38 C37 -176.0(9) . . . . ?
C40 C39 C38 C43 3.2(14) . . . . ?
C40 C41 C42 C43 2(2) . . . . ?
C74 C79 C78 C77 0.1(14) . . . . ?
C68 C67 C66 C65 -176.3(9) . . . . ?
C68 C69 C70 C71 -1.3(16) . . . . ?
C76 C77 C78 C79 -1.9(16) . . . . ?
C86 C85 C84 C83 -3(2) . . . . ?
C89 C94 C93 C92 1.3(15) . . . . ?
C15 C16 C17 C18 179.5(9) . . . . ?
C98 C99 C100 C101 3.2(17) . . . . ?
C98 C103 C102 C101 0.5(15) . . . . ?
C9 C14 C13 C12 -3.6(14) . . . . ?
C9 C10 C11 C12 0.9(17) . . . . ?
C79 C80 C81 C82 174.7(8) . . . . ?
C79 C74 C75 C76 1.4(18) . . . . ?
C44 C49 C50 O9 0.3(12) . . . . ?
C44 C49 C50 C51 178.6(8) . . . . ?
C44 C49 C48 C47 0.5(17) . . . . ?
C44 C45 C46 C47 -1.9(18) . . . . ?
C84 C85 C86 C87 3(2) . . . . ?
C75 C74 C79 C80 -179.6(9) . . . . ?
C75 C74 C79 C78 0.1(15) . . . . ?
C83 C88 C87 C86 1.0(17) . . . . ?
C83 C82 O14 Nd3 -163.1(6) . . . . ?
C32 C33 C34 C35 177.9(8) . . . . ?
C32 C33 C34 C29 -0.8(14) . . . . ?
C32 C31 C30 C29 -1.4(17) . . . . ?
C13 C14 C9 C10 4.9(13) . . . . ?
C13 C14 C9 C8 -175.8(8) . . . . ?
C70 C69 C68 C67 -178.5(9) . . . . ?
C70 C69 C68 C73 2.2(15) . . . . ?
C93 C94 C89 C90 -2.6(16) . . . . ?
C27 C28 C23 C24 1.3(12) . . . . ?
C27 C28 C23 C22 178.0(8) . . . . ?
C27 C26 C25 C24 -1.1(16) . . . . ?
C35 C34 C29 C30 -179.1(9) . . . . ?
C23 C24 C25 C26 2.8(16) . . . . ?
C23 C28 C27 C26 0.3(13) . . . . ?
C78 C77 C76 C75 3.3(17) . . . . ?
C48 C49 C50 O9 -179.7(9) . . . . ?
C48 C49 C50 C51 -1.3(14) . . . . ?
C48 C49 C44 C45 0.1(14) . . . . ?
C87 C88 C83 C82 -177.5(9) . . . . ?
C87 C88 C83 C84 -1.2(15) . . . . ?
C4 C5 C6 N1 -0.1(13) . . . . ?
C4 C5 C6 C7 -179.7(8) . . . . ?
C58 C53 C54 C55 1.7(14) . . . . ?
C58 C57 C56 C55 -1.4(16) . . . . ?
C29 C34 C35 O7 14.7(11) . . . . ?
C29 C34 C35 C36 -166.2(8) . . . . ?
C17 C16 C15 O4 179.2(8) . . . . ?
C56 C55 C54 C53 -1.8(17) . . . . ?
C56 C57 C58 C53 1.4(15) . . . . ?
C30 C31 C32 C33 0.2(17) . . . . ?
C25 C24 C23 C28 -2.8(15) . . . . ?
C25 C24 C23 C22 -179.7(9) . . . . ?
C25 C26 C27 C28 -0.4(15) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
O2 C7 C6 N1 11.3(10) . . . . ?
O2 C7 C6 C5 -169.1(8) . . . . ?
O14 C82 C83 C88 23.9(13) . . . . ?
O14 C82 C83 C84 -152.3(9) . . . . ?
C6 C7 O2 Nd2 -178.6(5) . . . . ?
C6 C7 O2 Nd1 -30.0(9) . . . . ?
C6 C5 C4 C3 -0.8(14) . . . . ?
C92 C91 C90 C89 1(2) . . . . ?
C90 C91 C92 C93 -2(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_5
_database_code_depnum_ccdc_archive 'CCDC 1948753'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H77 Dy3 N6 O16, 3(C H4 O), 5[CH4O]'
_chemical_formula_sum            'C111 H109 Dy3 N6 O24'
_chemical_formula_weight         2398.61
_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'
Dy Dy -0.1892 4.4098 '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                   25.1868(14)
_cell_length_b                   17.6370(9)
_cell_length_c                   23.6022(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.354(2)
_cell_angle_gamma                90
_cell_volume                     10241.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.3116.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13450
_reflns_number_total             20150
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 358 electrons were
found in a volume of 1440Å^3 in 2 voids per unit cell.
This is consistent with the presence of 5[CH4O] per Formula Unit
which account for 360 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         20150
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.017
_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)+(0.0649P)²+49.8972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1599
_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
2. Restrained distances
 O17-H18A
 2.2 with sigma of 0.02
 O1-H17A
 2.1 with sigma of 0.02
 H17A-H18A
 2.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C55 \\sim C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C53 \\sim C54: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N6 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C57)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C96(H96), C8(H8), C24(H24), C51(H51), C36(H36), C81(H81),
 C66(H66), C22(H22), C10(H10), C78(H78), C103(H103), C63(H63), C13(H13),
 C19(H19), C33(H33), C48(H48), C18(H18), C17(H17), C26(H26), C5(H5A), C99(H99),
 C27(H27), C25(H25), C39(H39), C88(H88), C59(H59), C44(H44), C31(H31), C3(H3),
 C40(H40), C87(H87), C43(H43), C93(H93), C41(H41), C102(H102), C100(H100),
 C91(H91), C11(H11), C60(H60), C42(H42), C4(H4), C101(H101), C61(H61), C86(H86),
  C56(H56), C73(H73), C62(H62), C84(H84), C30(H30), C89(H89), C47(H47),
 C32(H32), C77(H77), C72(H72), C76(H76), C12(H12), C85(H85), C92(H92), C45(H45),
  C46(H46), C90(H90), C69(H69), C29(H29), C71(H71), C58(H58), C74(H74),
 C75(H75), C70(H70), C57(H57), C54(H54), C55(H55)
4.c Idealised Me refined as rotating group:
 C105(H10A,H10B,H10C), C104(H10G,H10H,H10I), C106(H10D,H10E,H10F)
4.d Idealised tetrahedral OH refined as rotating group:
 O18(H18A), O19(H19A), O17(H17A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Dy2 Dy 0.73200(2) 0.47590(2) 0.23145(2) 0.04208(10) Uani 1 1 d . . . . .
Dy3 Dy 0.66167(2) 0.44049(2) 0.35971(2) 0.04669(11) Uani 1 1 d . . . . .
Dy1 Dy 0.83515(2) 0.36413(2) 0.16308(2) 0.04820(11) Uani 1 1 d . . . . .
O5 O 0.7428(2) 0.4318(3) 0.3264(2) 0.0428(11) Uani 1 1 d . . . . .
O2 O 0.7583(2) 0.3569(3) 0.2059(2) 0.0450(12) Uani 1 1 d . . . . .
O3 O 0.6550(2) 0.5026(3) 0.2719(2) 0.0464(12) Uani 1 1 d . . . . .
O6 O 0.8035(2) 0.4850(3) 0.1800(2) 0.0461(12) Uani 1 1 d . . . . .
O9 O 0.6814(2) 0.5212(3) 0.1454(2) 0.0477(12) Uani 1 1 d . . . . .
O10 O 0.7412(2) 0.6034(3) 0.2371(2) 0.0496(13) Uani 1 1 d . . . . .
O8 O 0.7599(2) 0.3546(3) 0.0872(2) 0.0547(14) Uani 1 1 d . . . . .
O16 O 0.6665(2) 0.3150(3) 0.3335(3) 0.0530(13) Uani 1 1 d . . . . .
O7 O 0.8574(2) 0.4073(3) 0.0798(2) 0.0574(14) Uani 1 1 d . . . . .
O13 O 0.8741(2) 0.3196(3) 0.2557(2) 0.0526(13) Uani 1 1 d . . . . .
O15 O 0.5743(2) 0.3970(3) 0.3233(2) 0.0537(13) Uani 1 1 d . . . . .
O14 O 0.9193(2) 0.4180(3) 0.1910(2) 0.0587(15) Uani 1 1 d . . . . .
O12 O 0.7161(2) 0.5416(3) 0.4035(2) 0.0550(14) Uani 1 1 d . . . . .
O11 O 0.6052(2) 0.5319(3) 0.3838(2) 0.0567(14) Uani 1 1 d . . . . .
O1 O 0.8863(2) 0.2589(3) 0.1323(3) 0.0631(15) Uani 1 1 d D . . . .
N3 N 0.6576(3) 0.3775(3) 0.2030(3) 0.0459(14) Uani 1 1 d . . . . .
O18 O 1.0130(3) 0.1033(4) 0.1081(3) 0.0730(18) Uani 1 1 d . . . . .
H18A H 0.989005 0.129124 0.086154 0.110 Uiso 1 1 calc DGR . . . .
N1 N 0.7974(3) 0.2333(4) 0.1689(3) 0.0547(17) Uani 1 1 d . . . . .
N2 N 0.6725(3) 0.3044(3) 0.1902(3) 0.0476(15) Uani 1 1 d . . . . .
H2 H 0.649896 0.266086 0.181421 0.057 Uiso 1 1 calc R . . . .
N5 N 0.8349(3) 0.4554(4) 0.3537(3) 0.0526(16) Uani 1 1 d . . . . .
H5 H 0.866316 0.454407 0.378630 0.063 Uiso 1 1 calc R . . . .
O4 O 0.6418(3) 0.3926(4) 0.4489(3) 0.0748(18) Uani 1 1 d . . . . .
N6 N 0.8252(3) 0.4882(4) 0.2984(3) 0.0497(15) Uani 1 1 d . U . . .
N4 N 0.7389(3) 0.3836(4) 0.4300(3) 0.0504(16) Uani 1 1 d . . . . .
O19 O 1.0724(3) 0.0013(4) 0.0644(3) 0.081(2) Uani 1 1 d . . . . .
H19A H 1.054357 0.039748 0.069583 0.122 Uiso 1 1 calc GR . . . .
O17 O 0.9854(3) 0.2524(4) 0.1066(3) 0.083(2) Uani 1 1 d D . . . .
H17A H 0.962531 0.229318 0.121485 0.125 Uiso 1 1 calc DGR . . . .
C7 C 0.7240(3) 0.3009(4) 0.1932(3) 0.0441(17) Uani 1 1 d . . . . .
C23 C 0.8650(3) 0.5728(4) 0.2374(4) 0.0515(19) Uani 1 1 d . . . . .
C96 C 0.5807(3) 0.2724(4) 0.2870(3) 0.0474(17) Uani 1 1 d . . . . .
H96 H 0.561108 0.232074 0.265344 0.057 Uiso 1 1 calc R . . . .
C21 C 0.7892(3) 0.4263(4) 0.3623(3) 0.0479(18) Uani 1 1 d . . . . .
C49 C 0.6568(3) 0.5834(4) 0.0545(4) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.6059(3) 0.3903(4) 0.1894(3) 0.0477(18) Uani 1 1 d . . . . .
H8 H 0.582843 0.349650 0.173153 0.057 Uiso 1 1 calc R . . . .
C50 C 0.6847(3) 0.5828(4) 0.1174(3) 0.0466(17) Uani 1 1 d . . . . .
C24 C 0.8971(4) 0.6374(5) 0.2398(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.917007 0.654541 0.276338 0.070 Uiso 1 1 calc R . . . .
C2 C 0.8227(4) 0.1698(5) 0.1562(4) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.7890(3) 0.3847(4) 0.4181(3) 0.0487(19) Uani 1 1 d . . . . .
C51 C 0.7090(3) 0.6492(4) 0.1418(4) 0.0522(19) Uani 1 1 d . . . . .
H51 H 0.709666 0.691371 0.116936 0.063 Uiso 1 1 calc R . . . .
C95 C 0.5519(3) 0.3387(4) 0.2954(3) 0.0483(18) Uani 1 1 d . . . . .
C28 C 0.8351(3) 0.5466(5) 0.1835(4) 0.0504(19) Uani 1 1 d . . . . .
C98 C 0.6626(3) 0.1872(4) 0.3053(3) 0.0492(18) Uani 1 1 d . . . . .
C9 C 0.5811(3) 0.4611(4) 0.1969(4) 0.0501(18) Uani 1 1 d . . . . .
C64 C 0.5548(3) 0.6418(5) 0.3917(3) 0.0521(19) Uani 1 1 d . . . . .
C36 C 0.7766(3) 0.4262(5) 0.0078(3) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.761001 0.447679 -0.028919 0.067 Uiso 1 1 calc R . . . .
C6 C 0.7472(4) 0.2269(4) 0.1776(3) 0.054(2) Uani 1 1 d . . . . .
C80 C 0.9186(4) 0.3271(5) 0.2927(4) 0.056(2) Uani 1 1 d . . . . .
C35 C 0.8324(3) 0.4364(5) 0.0316(3) 0.0530(19) Uani 1 1 d . . . . .
C94 C 0.4919(3) 0.3412(5) 0.2737(4) 0.0535(19) Uani 1 1 d . . . . .
C97 C 0.6363(4) 0.2630(4) 0.3087(3) 0.0520(19) Uani 1 1 d . . . . .
C81 C 0.9627(4) 0.3714(5) 0.2823(4) 0.058(2) Uani 1 1 d . . . . .
H81 H 0.995772 0.371309 0.310681 0.070 Uiso 1 1 calc R . . . .
C66 C 0.6575(3) 0.6438(5) 0.4046(4) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.655671 0.697245 0.408566 0.068 Uiso 1 1 calc R . . . .
C22 C 0.8643(3) 0.5343(4) 0.2915(3) 0.0496(17) Uani 1 1 d . U . . .
H22 H 0.893540 0.542929 0.323634 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5282(3) 0.4746(5) 0.1650(4) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.510237 0.435968 0.139976 0.068 Uiso 1 1 calc R . . . .
C78 C 0.8835(4) 0.2340(5) 0.3549(4) 0.063(2) Uani 1 1 d . . . . .
H78 H 0.852517 0.228213 0.324175 0.076 Uiso 1 1 calc R . . . .
C52 C 0.7328(3) 0.6583(5) 0.2011(4) 0.057(2) Uani 1 1 d . . . . .
C67 C 0.7082(3) 0.6117(5) 0.4100(4) 0.054(2) Uani 1 1 d . . . . .
C38 C 0.6849(3) 0.3734(5) 0.0111(3) 0.0531(19) Uani 1 1 d . . . . .
C103 C 0.7192(4) 0.1832(5) 0.3203(4) 0.056(2) Uani 1 1 d . . . . .
H103 H 0.739915 0.228255 0.329450 0.067 Uiso 1 1 calc R . . . .
C63 C 0.5519(4) 0.7092(4) 0.4240(4) 0.058(2) Uani 1 1 d . . . . .
H63 H 0.583625 0.732070 0.446599 0.070 Uiso 1 1 calc R . . . .
C53 C 0.7520(4) 0.7339(4) 0.2245(4) 0.060(2) Uani 1 1 d . U . . .
C16 C 0.7329(4) 0.3433(5) 0.4758(4) 0.060(2) Uani 1 1 d . . . . .
C34 C 0.8671(4) 0.4842(5) 0.0012(4) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.5801(3) 0.5853(5) 0.2393(4) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.597571 0.624056 0.264500 0.068 Uiso 1 1 calc R . . . .
C19 C 0.8334(4) 0.3478(5) 0.4498(4) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.868065 0.350581 0.440047 0.074 Uiso 1 1 calc R . . . .
C37 C 0.7444(3) 0.3852(5) 0.0372(3) 0.0511(19) Uani 1 1 d . . . . .
C14 C 0.6065(3) 0.5167(5) 0.2362(3) 0.0492(18) Uani 1 1 d . . . . .
C33 C 0.8528(4) 0.5055(5) -0.0562(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.819056 0.489874 -0.079497 0.077 Uiso 1 1 calc R . . . .
C48 C 0.6833(4) 0.6128(5) 0.0135(4) 0.061(2) Uani 1 1 d . . . . .
H48 H 0.718558 0.634123 0.025153 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8251(5) 0.3061(5) 0.4970(4) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.854558 0.278576 0.519683 0.086 Uiso 1 1 calc R . . . .
C17 C 0.7764(4) 0.3038(5) 0.5114(4) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.771323 0.276477 0.544527 0.079 Uiso 1 1 calc R . . . .
C68 C 0.7578(4) 0.6605(4) 0.4280(4) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.8716(4) 0.6515(5) 0.1370(4) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.874416 0.676605 0.102155 0.073 Uiso 1 1 calc R . . . .
C82 C 0.9598(3) 0.4148(5) 0.2325(4) 0.0523(19) Uani 1 1 d . . . . .
C5 C 0.7194(4) 0.1590(5) 0.1749(4) 0.062(2) Uani 1 1 d . . . . .
H5A H 0.683836 0.156064 0.182319 0.075 Uiso 1 1 calc R . . . .
C99 C 0.6338(4) 0.1209(5) 0.2936(4) 0.058(2) Uani 1 1 d . . . . .
H99 H 0.595234 0.122788 0.283232 0.069 Uiso 1 1 calc R . . . .
C27 C 0.8385(3) 0.5882(5) 0.1356(4) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.816890 0.573063 0.099241 0.075 Uiso 1 1 calc R . . . .
C25 C 0.9007(4) 0.6773(5) 0.1906(4) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.922612 0.721581 0.193038 0.079 Uiso 1 1 calc R . . . .
C39 C 0.6641(4) 0.3630(5) -0.0479(4) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.687575 0.364708 -0.074499 0.071 Uiso 1 1 calc R . . . .
C79 C 0.9241(3) 0.2845(5) 0.3482(4) 0.058(2) Uani 1 1 d . . . . .
C88 C 0.9976(4) 0.5270(5) 0.1929(4) 0.059(2) Uani 1 1 d . . . . .
H88 H 0.961648 0.537071 0.171990 0.071 Uiso 1 1 calc R . . . .
C65 C 0.6083(4) 0.6032(5) 0.3936(4) 0.056(2) Uani 1 1 d . . . . .
C59 C 0.5081(4) 0.6091(5) 0.3601(4) 0.061(2) Uani 1 1 d . . . . .
H59 H 0.510393 0.563380 0.339400 0.073 Uiso 1 1 calc R . . . .
C44 C 0.6052(4) 0.5534(5) 0.0367(4) 0.066(2) Uani 1 1 d . . . . .
H44 H 0.587349 0.532236 0.064655 0.079 Uiso 1 1 calc R . . . .
C31 C 0.9363(4) 0.5761(6) -0.0470(5) 0.074(3) Uani 1 1 d . . . . .
H31 H 0.959317 0.607952 -0.063605 0.089 Uiso 1 1 calc R . . . .
C1 C 0.8793(4) 0.1821(5) 0.1489(5) 0.074(3) Uani 1 1 d . . . . .
H1A H 0.905190 0.170780 0.185805 0.089 Uiso 1 1 calc R . . . .
H1B H 0.887165 0.147309 0.118813 0.089 Uiso 1 1 calc R . . . .
C3 C 0.7977(5) 0.1006(5) 0.1517(4) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.815858 0.056647 0.142275 0.085 Uiso 1 1 calc R . . . .
C40 C 0.6096(4) 0.3504(6) -0.0675(4) 0.066(2) Uani 1 1 d . . . . .
H40 H 0.595985 0.342387 -0.107776 0.079 Uiso 1 1 calc R . . . .
C87 C 1.0395(4) 0.5766(6) 0.1878(4) 0.065(2) Uani 1 1 d . . . . .
H87 H 1.032038 0.620994 0.164565 0.078 Uiso 1 1 calc R . . . .
C43 C 0.6489(4) 0.3727(5) 0.0486(4) 0.059(2) Uani 1 1 d . . . . .
H43 H 0.662425 0.379702 0.089018 0.070 Uiso 1 1 calc R . . . .
C93 C 0.4642(4) 0.2952(5) 0.2283(4) 0.062(2) Uani 1 1 d . . . . .
H93 H 0.484058 0.261981 0.208881 0.075 Uiso 1 1 calc R . . . .
C41 C 0.5741(4) 0.3488(5) -0.0309(4) 0.066(2) Uani 1 1 d . . . . .
H41 H 0.536608 0.338801 -0.045400 0.079 Uiso 1 1 calc R . . . .
C102 C 0.7455(4) 0.1142(5) 0.3219(4) 0.069(3) Uani 1 1 d . . . . .
H102 H 0.784087 0.112020 0.330637 0.083 Uiso 1 1 calc R . . . .
C100 C 0.6595(4) 0.0517(5) 0.2964(4) 0.069(3) Uani 1 1 d . . . . .
H100 H 0.638725 0.006481 0.288386 0.083 Uiso 1 1 calc R . . . .
C91 C 0.3788(4) 0.3441(6) 0.2403(5) 0.077(3) Uani 1 1 d . . . . .
H91 H 0.340197 0.344259 0.229418 0.092 Uiso 1 1 calc R . . . .
C11 C 0.5017(4) 0.5413(6) 0.1685(4) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.466079 0.549065 0.146048 0.080 Uiso 1 1 calc R . . . .
C60 C 0.4576(4) 0.6421(5) 0.3580(4) 0.066(2) Uani 1 1 d . . . . .
H60 H 0.425740 0.619806 0.335162 0.079 Uiso 1 1 calc R . . . .
C42 C 0.5942(4) 0.3621(5) 0.0279(4) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.570044 0.363920 0.053780 0.082 Uiso 1 1 calc R . . . .
C4 C 0.7459(5) 0.0959(5) 0.1609(5) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.727982 0.048192 0.157632 0.091 Uiso 1 1 calc R . . . .
C101 C 0.7153(5) 0.0481(5) 0.3107(4) 0.073(3) Uani 1 1 d . . . . .
H101 H 0.733106 0.000419 0.312977 0.088 Uiso 1 1 calc R . . . .
C61 C 0.4539(4) 0.7072(5) 0.3891(4) 0.071(3) Uani 1 1 d . . . . .
H61 H 0.419464 0.729282 0.388716 0.086 Uiso 1 1 calc R . . . .
C86 C 1.0922(4) 0.5602(6) 0.2171(4) 0.070(3) Uani 1 1 d . . . . .
H86 H 1.121230 0.593376 0.214043 0.083 Uiso 1 1 calc R . . . .
C56 C 0.7900(4) 0.8733(5) 0.2727(5) 0.077(3) Uani 1 1 d . U . . .
H56 H 0.805041 0.920027 0.288612 0.092 Uiso 1 1 calc R . . . .
C73 C 0.8069(4) 0.6359(5) 0.4162(4) 0.066(2) Uani 1 1 d . . . . .
H73 H 0.808372 0.588349 0.397644 0.080 Uiso 1 1 calc R . . . .
C62 C 0.5007(4) 0.7401(6) 0.4208(5) 0.076(3) Uani 1 1 d . . . . .
H62 H 0.497627 0.785720 0.441303 0.091 Uiso 1 1 calc R . . . .
C84 C 1.0608(3) 0.4478(5) 0.2562(4) 0.063(2) Uani 1 1 d . . . . .
H84 H 1.068562 0.403747 0.279715 0.076 Uiso 1 1 calc R . . . .
C30 C 0.9509(4) 0.5551(6) 0.0108(5) 0.077(3) Uani 1 1 d . . . . .
H30 H 0.984950 0.570370 0.033715 0.092 Uiso 1 1 calc R . . . .
C83 C 1.0073(3) 0.4634(5) 0.2278(4) 0.057(2) Uani 1 1 d . . . . .
C89 C 0.4616(4) 0.3902(5) 0.3009(4) 0.065(2) Uani 1 1 d . . . . .
H89 H 0.479795 0.423406 0.330372 0.078 Uiso 1 1 calc R . . . .
C47 C 0.6573(4) 0.6107(6) -0.0454(4) 0.072(3) Uani 1 1 d . . . . .
H47 H 0.675717 0.628912 -0.073912 0.087 Uiso 1 1 calc R . . . .
C32 C 0.8881(5) 0.5500(6) -0.0797(5) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.878634 0.562791 -0.119721 0.091 Uiso 1 1 calc R . . . .
C15 C 0.6764(4) 0.3426(5) 0.4884(4) 0.072(3) Uani 1 1 d . . . . .
H15A H 0.661480 0.290452 0.483968 0.087 Uiso 1 1 calc R . . . .
H15B H 0.678066 0.359167 0.528799 0.087 Uiso 1 1 calc R . . . .
C77 C 0.8868(4) 0.1919(5) 0.4050(4) 0.071(3) Uani 1 1 d . . . . .
H77 H 0.858987 0.156553 0.407913 0.086 Uiso 1 1 calc R . . . .
C72 C 0.8530(4) 0.6791(6) 0.4309(5) 0.074(3) Uani 1 1 d . . . . .
H72 H 0.885832 0.661458 0.421717 0.089 Uiso 1 1 calc R . . . .
C76 C 0.9309(5) 0.2015(6) 0.4511(4) 0.078(3) Uani 1 1 d . . . . .
H76 H 0.933444 0.173507 0.485933 0.093 Uiso 1 1 calc R . . . .
C12 C 0.5277(4) 0.5979(5) 0.2056(4) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.509932 0.644909 0.208008 0.080 Uiso 1 1 calc R . . . .
C85 C 1.1021(4) 0.4960(6) 0.2503(5) 0.074(3) Uani 1 1 d . . . . .
H85 H 1.138316 0.484625 0.269728 0.089 Uiso 1 1 calc R . . . .
C92 C 0.4081(4) 0.2980(6) 0.2117(5) 0.073(3) Uani 1 1 d . . . . .
H92 H 0.389856 0.267720 0.180210 0.087 Uiso 1 1 calc R . . . .
C45 C 0.5788(4) 0.5539(6) -0.0219(4) 0.078(3) Uani 1 1 d . . . . .
H45 H 0.542836 0.534708 -0.033656 0.093 Uiso 1 1 calc R . . . .
C46 C 0.6057(4) 0.5826(6) -0.0620(4) 0.076(3) Uani 1 1 d . . . . .
H46 H 0.588245 0.582890 -0.101895 0.092 Uiso 1 1 calc R . . . .
C90 C 0.4052(4) 0.3910(6) 0.2855(5) 0.077(3) Uani 1 1 d . . . . .
H90 H 0.384862 0.422997 0.305362 0.092 Uiso 1 1 calc R . . . .
C69 C 0.7583(4) 0.7300(5) 0.4562(5) 0.071(3) Uani 1 1 d . . . . .
H69 H 0.725718 0.748362 0.465419 0.086 Uiso 1 1 calc R . . . .
C105 C 0.9879(4) 0.0550(6) 0.1431(5) 0.074(3) Uani 1 1 d . . . . .
H10A H 0.952983 0.037030 0.120337 0.111 Uiso 1 1 calc GR . . . .
H10B H 0.981973 0.083114 0.176939 0.111 Uiso 1 1 calc GR . . . .
H10C H 1.011636 0.011425 0.155934 0.111 Uiso 1 1 calc GR . . . .
C29 C 0.9163(4) 0.5125(6) 0.0348(4) 0.073(3) Uani 1 1 d . . . . .
H29 H 0.925513 0.501662 0.075098 0.087 Uiso 1 1 calc R . . . .
C71 C 0.8525(4) 0.7478(6) 0.4587(5) 0.078(3) Uani 1 1 d . . . . .
H71 H 0.884604 0.777496 0.469062 0.094 Uiso 1 1 calc R . . . .
C58 C 0.7722(5) 0.7405(6) 0.2830(4) 0.084(3) Uani 1 1 d . U . . .
H58 H 0.773402 0.697866 0.307835 0.101 Uiso 1 1 calc R . . . .
C74 C 0.9666(4) 0.2924(6) 0.3952(4) 0.081(3) Uani 1 1 d . . . . .
H74 H 0.994692 0.327575 0.393084 0.097 Uiso 1 1 calc R . . . .
C104 C 1.0244(5) 0.2876(6) 0.1509(6) 0.094(4) Uani 1 1 d . . . . .
H10G H 1.061009 0.274733 0.145907 0.142 Uiso 1 1 calc GR . . . .
H10H H 1.019791 0.269686 0.188813 0.142 Uiso 1 1 calc GR . . . .
H10I H 1.019492 0.342694 0.148484 0.142 Uiso 1 1 calc GR . . . .
C75 C 0.9698(5) 0.2510(7) 0.4456(5) 0.089(3) Uani 1 1 d . . . . .
H75 H 1.000229 0.257788 0.476814 0.107 Uiso 1 1 calc R . . . .
C70 C 0.8044(4) 0.7720(6) 0.4710(5) 0.079(3) Uani 1 1 d . . . . .
H70 H 0.803334 0.819188 0.490126 0.095 Uiso 1 1 calc R . . . .
C57 C 0.7913(5) 0.8126(7) 0.3060(6) 0.097(4) Uani 1 1 d . U . . .
H57 H 0.805397 0.817302 0.346527 0.117 Uiso 1 1 calc R . . . .
C54 C 0.7506(5) 0.7978(6) 0.1921(5) 0.093(3) Uani 1 1 d . U . . .
H54 H 0.737657 0.794565 0.151289 0.112 Uiso 1 1 calc R . . . .
C55 C 0.7673(5) 0.8673(6) 0.2165(6) 0.100(3) Uani 1 1 d . U . . .
H55 H 0.762448 0.911499 0.192937 0.120 Uiso 1 1 calc R . . . .
C106 C 1.0766(6) -0.0020(9) 0.0063(5) 0.114(5) Uani 1 1 d . . . . .
H10D H 1.050447 0.033220 -0.016692 0.171 Uiso 1 1 calc GR . . . .
H10E H 1.068768 -0.053670 -0.008405 0.171 Uiso 1 1 calc GR . . . .
H10F H 1.113497 0.012181 0.003221 0.171 Uiso 1 1 calc GR . . . .


_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
Dy2 O5 2.331(5) . ?
Dy2 O2 2.319(5) . ?
Dy2 O3 2.385(5) . ?
Dy2 O6 2.383(5) . ?
Dy2 O9 2.298(5) . ?
Dy2 O10 2.261(5) . ?
Dy2 N3 2.538(6) . ?
Dy2 N6 2.544(6) . ?
Dy3 O5 2.347(5) . ?
Dy3 O3 2.318(5) . ?
Dy3 O16 2.308(5) . ?
Dy3 O15 2.316(5) . ?
Dy3 O12 2.351(5) . ?
Dy3 O11 2.300(5) . ?
Dy3 O4 2.418(6) . ?
Dy3 N4 2.483(7) . ?
Dy1 O2 2.372(5) . ?
Dy1 O6 2.340(5) . ?
Dy1 O8 2.319(5) . ?
Dy1 O7 2.287(6) . ?
Dy1 O13 2.333(5) . ?
Dy1 O14 2.287(6) . ?
Dy1 O1 2.455(6) . ?
Dy1 N1 2.510(7) . ?
O5 C21 1.293(9) . ?
O2 C7 1.304(9) . ?
O3 C14 1.350(9) . ?
O6 C28 1.339(9) . ?
O9 C50 1.284(9) . ?
O10 C52 1.275(10) . ?
O8 C37 1.279(9) . ?
O16 C97 1.254(9) . ?
O7 C35 1.284(9) . ?
O13 C80 1.273(9) . ?
O15 C95 1.284(9) . ?
O14 C82 1.255(9) . ?
O12 C67 1.267(9) . ?
O11 C65 1.278(10) . ?
O1 C1 1.431(11) . ?
N3 N2 1.393(8) . ?
N3 C8 1.291(10) . ?
O18 C105 1.424(11) . ?
N1 C2 1.354(10) . ?
N1 C6 1.328(11) . ?
N2 C7 1.284(10) . ?
N5 N6 1.402(9) . ?
N5 C21 1.313(10) . ?
O4 C15 1.435(11) . ?
N6 C22 1.312(10) . ?
N4 C20 1.350(11) . ?
N4 C16 1.329(10) . ?
O19 C106 1.399(13) . ?
O17 C104 1.416(14) . ?
C7 C6 1.508(10) . ?
C23 C24 1.390(11) . ?
C23 C28 1.410(12) . ?
C23 C22 1.450(11) . ?
C96 C95 1.411(11) . ?
C96 C97 1.396(11) . ?
C21 C20 1.510(10) . ?
C49 C50 1.499(10) . ?
C49 C48 1.388(12) . ?
C49 C44 1.384(12) . ?
C8 C9 1.426(11) . ?
C50 C51 1.390(11) . ?
C24 C25 1.378(13) . ?
C2 C1 1.488(14) . ?
C2 C3 1.368(13) . ?
C20 C19 1.370(11) . ?
C51 C52 1.408(12) . ?
C95 C94 1.488(11) . ?
C28 C27 1.366(12) . ?
C98 C97 1.501(11) . ?
C98 C103 1.396(12) . ?
C98 C99 1.374(11) . ?
C9 C10 1.404(11) . ?
C9 C14 1.405(11) . ?
C64 C63 1.422(11) . ?
C64 C65 1.502(11) . ?
C64 C59 1.378(12) . ?
C36 C35 1.409(12) . ?
C36 C37 1.381(12) . ?
C6 C5 1.383(12) . ?
C80 C81 1.422(12) . ?
C80 C79 1.489(12) . ?
C35 C34 1.503(12) . ?
C94 C93 1.405(12) . ?
C94 C89 1.397(12) . ?
C81 C82 1.393(12) . ?
C66 C67 1.377(11) . ?
C66 C65 1.406(12) . ?
C10 C11 1.363(12) . ?
C78 C79 1.391(12) . ?
C78 C77 1.384(13) . ?
C52 C53 1.484(11) . ?
C67 C68 1.502(12) . ?
C38 C37 1.506(11) . ?
C38 C39 1.391(11) . ?
C38 C43 1.398(12) . ?
C103 C102 1.382(12) . ?
C63 C62 1.389(12) . ?
C53 C58 1.371(13) . ?
C53 C54 1.358(14) . ?
C16 C17 1.414(13) . ?
C16 C15 1.514(14) . ?
C34 C33 1.377(12) . ?
C34 C29 1.412(13) . ?
C13 C14 1.391(11) . ?
C13 C12 1.405(12) . ?
C19 C18 1.387(13) . ?
C33 C32 1.388(14) . ?
C48 C47 1.405(12) . ?
C18 C17 1.341(14) . ?
C68 C73 1.393(12) . ?
C68 C69 1.394(12) . ?
C26 C27 1.390(12) . ?
C26 C25 1.396(13) . ?
C82 C83 1.496(12) . ?
C5 C4 1.372(13) . ?
C99 C100 1.376(12) . ?
C39 C40 1.370(12) . ?
C79 C74 1.376(12) . ?
C88 C87 1.397(12) . ?
C88 C83 1.382(12) . ?
C59 C60 1.389(13) . ?
C44 C45 1.400(13) . ?
C31 C30 1.385(14) . ?
C31 C32 1.372(15) . ?
C3 C4 1.372(14) . ?
C40 C41 1.369(13) . ?
C87 C86 1.391(13) . ?
C43 C42 1.371(12) . ?
C93 C92 1.383(12) . ?
C41 C42 1.394(13) . ?
C102 C101 1.386(13) . ?
C100 C101 1.374(14) . ?
C91 C92 1.371(14) . ?
C91 C90 1.401(15) . ?
C11 C12 1.394(13) . ?
C60 C61 1.376(13) . ?
C61 C62 1.381(14) . ?
C86 C85 1.370(14) . ?
C56 C57 1.323(15) . ?
C56 C55 1.332(15) . ?
C73 C72 1.371(13) . ?
C84 C83 1.396(11) . ?
C84 C85 1.375(13) . ?
C30 C29 1.360(13) . ?
C89 C90 1.388(13) . ?
C47 C46 1.368(13) . ?
C77 C76 1.389(14) . ?
C72 C71 1.379(14) . ?
C76 C75 1.340(15) . ?
C45 C46 1.376(14) . ?
C69 C70 1.358(13) . ?
C71 C70 1.373(14) . ?
C58 C57 1.425(14) . ?
C74 C75 1.382(14) . ?
C54 C55 1.383(15) . ?

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
O5 Dy2 O3 67.59(17) . . ?
O5 Dy2 O6 124.50(17) . . ?
O5 Dy2 N3 87.36(18) . . ?
O5 Dy2 N6 61.9(2) . . ?
O2 Dy2 O5 88.11(17) . . ?
O2 Dy2 O3 125.77(18) . . ?
O2 Dy2 O6 68.89(17) . . ?
O2 Dy2 N3 63.11(19) . . ?
O2 Dy2 N6 87.82(18) . . ?
O3 Dy2 N3 67.85(19) . . ?
O3 Dy2 N6 117.15(19) . . ?
O6 Dy2 O3 163.47(17) . . ?
O6 Dy2 N3 120.49(19) . . ?
O6 Dy2 N6 67.2(2) . . ?
O9 Dy2 O5 153.35(18) . . ?
O9 Dy2 O2 102.71(18) . . ?
O9 Dy2 O3 86.59(18) . . ?
O9 Dy2 O6 82.13(18) . . ?
O9 Dy2 N3 76.42(19) . . ?
O9 Dy2 N6 141.5(2) . . ?
O10 Dy2 O5 106.58(17) . . ?
O10 Dy2 O2 152.12(19) . . ?
O10 Dy2 O3 82.06(18) . . ?
O10 Dy2 O6 83.33(18) . . ?
O10 Dy2 O9 74.75(18) . . ?
O10 Dy2 N3 139.14(19) . . ?
O10 Dy2 N6 78.99(19) . . ?
N3 Dy2 N6 139.0(2) . . ?
O5 Dy3 O12 74.28(18) . . ?
O5 Dy3 O4 128.8(2) . . ?
O5 Dy3 N4 65.4(2) . . ?
O3 Dy3 O5 68.46(17) . . ?
O3 Dy3 O12 87.64(19) . . ?
O3 Dy3 O4 162.6(2) . . ?
O3 Dy3 N4 133.2(2) . . ?
O16 Dy3 O5 75.40(17) . . ?
O16 Dy3 O3 102.24(19) . . ?
O16 Dy3 O15 71.57(18) . . ?
O16 Dy3 O12 141.81(18) . . ?
O16 Dy3 O4 86.0(2) . . ?
O16 Dy3 N4 73.27(19) . . ?
O15 Dy3 O5 132.90(18) . . ?
O15 Dy3 O3 86.74(19) . . ?
O15 Dy3 O12 146.45(19) . . ?
O15 Dy3 O4 81.4(2) . . ?
O15 Dy3 N4 131.4(2) . . ?
O12 Dy3 O4 95.3(2) . . ?
O12 Dy3 N4 73.3(2) . . ?
O11 Dy3 O5 139.22(19) . . ?
O11 Dy3 O3 87.68(19) . . ?
O11 Dy3 O16 144.04(19) . . ?
O11 Dy3 O15 74.7(2) . . ?
O11 Dy3 O12 72.1(2) . . ?
O11 Dy3 O4 77.0(2) . . ?
O11 Dy3 N4 123.7(2) . . ?
O4 Dy3 N4 63.6(2) . . ?
O2 Dy1 O1 127.82(19) . . ?
O2 Dy1 N1 64.8(2) . . ?
O6 Dy1 O2 68.72(17) . . ?
O6 Dy1 O1 163.4(2) . . ?
O6 Dy1 N1 132.9(2) . . ?
O8 Dy1 O2 73.60(19) . . ?
O8 Dy1 O6 86.88(18) . . ?
O8 Dy1 O13 144.1(2) . . ?
O8 Dy1 O1 96.38(19) . . ?
O8 Dy1 N1 73.7(2) . . ?
O7 Dy1 O2 139.21(18) . . ?
O7 Dy1 O6 89.93(19) . . ?
O7 Dy1 O8 70.8(2) . . ?
O7 Dy1 O13 141.9(2) . . ?
O7 Dy1 O1 75.9(2) . . ?
O7 Dy1 N1 121.2(2) . . ?
O13 Dy1 O2 78.46(18) . . ?
O13 Dy1 O6 103.68(18) . . ?
O13 Dy1 O1 83.18(19) . . ?
O13 Dy1 N1 74.2(2) . . ?
O14 Dy1 O2 133.65(19) . . ?
O14 Dy1 O6 84.30(19) . . ?
O14 Dy1 O8 143.8(2) . . ?
O14 Dy1 O7 74.1(2) . . ?
O14 Dy1 O13 72.1(2) . . ?
O14 Dy1 O1 83.5(2) . . ?
O14 Dy1 N1 134.8(2) . . ?
O1 Dy1 N1 63.3(2) . . ?
Dy2 O5 Dy3 111.7(2) . . ?
C21 O5 Dy2 124.0(5) . . ?
C21 O5 Dy3 121.0(5) . . ?
Dy2 O2 Dy1 111.5(2) . . ?
C7 O2 Dy2 122.3(5) . . ?
C7 O2 Dy1 120.2(4) . . ?
Dy3 O3 Dy2 110.8(2) . . ?
C14 O3 Dy2 119.4(5) . . ?
C14 O3 Dy3 121.9(5) . . ?
Dy1 O6 Dy2 110.36(19) . . ?
C28 O6 Dy2 121.9(5) . . ?
C28 O6 Dy1 121.9(4) . . ?
C50 O9 Dy2 131.7(5) . . ?
C52 O10 Dy2 135.6(5) . . ?
C37 O8 Dy1 136.0(6) . . ?
C97 O16 Dy3 139.9(5) . . ?
C35 O7 Dy1 136.9(6) . . ?
C80 O13 Dy1 137.7(6) . . ?
C95 O15 Dy3 137.1(5) . . ?
C82 O14 Dy1 139.0(6) . . ?
C67 O12 Dy3 134.6(5) . . ?
C65 O11 Dy3 135.8(6) . . ?
C1 O1 Dy1 122.1(5) . . ?
N2 N3 Dy2 118.1(4) . . ?
C8 N3 Dy2 126.4(5) . . ?
C8 N3 N2 114.4(6) . . ?
C2 N1 Dy1 123.1(6) . . ?
C6 N1 Dy1 118.1(5) . . ?
C6 N1 C2 118.2(8) . . ?
C7 N2 N3 110.5(6) . . ?
C21 N5 N6 108.8(6) . . ?
C15 O4 Dy3 124.8(6) . . ?
N5 N6 Dy2 119.7(5) . . ?
C22 N6 Dy2 126.3(5) . . ?
C22 N6 N5 112.7(7) . . ?
C20 N4 Dy3 119.3(5) . . ?
C16 N4 Dy3 123.3(6) . . ?
C16 N4 C20 116.9(7) . . ?
O2 C7 C6 116.1(7) . . ?
N2 C7 O2 125.9(6) . . ?
N2 C7 C6 118.0(7) . . ?
C24 C23 C28 119.9(8) . . ?
C24 C23 C22 117.7(8) . . ?
C28 C23 C22 122.4(7) . . ?
C97 C96 C95 123.5(7) . . ?
O5 C21 N5 124.6(7) . . ?
O5 C21 C20 116.0(7) . . ?
N5 C21 C20 119.4(7) . . ?
C48 C49 C50 120.0(7) . . ?
C44 C49 C50 120.5(8) . . ?
C44 C49 C48 119.5(8) . . ?
N3 C8 C9 124.6(7) . . ?
O9 C50 C49 116.6(7) . . ?
O9 C50 C51 124.8(7) . . ?
C51 C50 C49 118.5(7) . . ?
C25 C24 C23 121.8(8) . . ?
N1 C2 C1 114.4(8) . . ?
N1 C2 C3 121.7(9) . . ?
C3 C2 C1 123.9(8) . . ?
N4 C20 C21 111.5(6) . . ?
N4 C20 C19 124.8(8) . . ?
C19 C20 C21 123.6(8) . . ?
C50 C51 C52 124.4(8) . . ?
O15 C95 C96 123.6(7) . . ?
O15 C95 C94 117.0(7) . . ?
C96 C95 C94 119.3(7) . . ?
O6 C28 C23 121.2(7) . . ?
O6 C28 C27 121.7(8) . . ?
C27 C28 C23 117.1(8) . . ?
C103 C98 C97 118.1(7) . . ?
C99 C98 C97 123.3(8) . . ?
C99 C98 C103 118.3(8) . . ?
C10 C9 C8 118.2(7) . . ?
C10 C9 C14 118.8(7) . . ?
C14 C9 C8 122.9(7) . . ?
C63 C64 C65 120.7(8) . . ?
C59 C64 C63 120.3(8) . . ?
C59 C64 C65 119.0(7) . . ?
C37 C36 C35 120.6(8) . . ?
N1 C6 C7 113.3(7) . . ?
N1 C6 C5 123.8(8) . . ?
C5 C6 C7 122.8(8) . . ?
O13 C80 C81 123.0(8) . . ?
O13 C80 C79 116.9(8) . . ?
C81 C80 C79 120.0(7) . . ?
O7 C35 C36 124.2(8) . . ?
O7 C35 C34 114.9(7) . . ?
C36 C35 C34 120.9(7) . . ?
C93 C94 C95 123.2(8) . . ?
C89 C94 C95 118.4(8) . . ?
C89 C94 C93 118.3(8) . . ?
O16 C97 C96 123.1(8) . . ?
O16 C97 C98 116.5(7) . . ?
C96 C97 C98 120.4(7) . . ?
C82 C81 C80 123.1(8) . . ?
C67 C66 C65 124.9(8) . . ?
N6 C22 C23 123.4(7) . . ?
C11 C10 C9 122.2(8) . . ?
C77 C78 C79 122.0(9) . . ?
O10 C52 C51 123.4(7) . . ?
O10 C52 C53 116.1(8) . . ?
C51 C52 C53 120.4(8) . . ?
O12 C67 C66 123.8(8) . . ?
O12 C67 C68 116.8(7) . . ?
C66 C67 C68 119.3(7) . . ?
C39 C38 C37 123.9(8) . . ?
C39 C38 C43 118.4(8) . . ?
C43 C38 C37 117.7(7) . . ?
C102 C103 C98 120.6(8) . . ?
C62 C63 C64 116.9(9) . . ?
C58 C53 C52 118.2(9) . . ?
C54 C53 C52 124.7(9) . . ?
C54 C53 C58 117.1(9) . . ?
N4 C16 C17 122.5(9) . . ?
N4 C16 C15 116.1(8) . . ?
C17 C16 C15 121.4(8) . . ?
C33 C34 C35 124.5(9) . . ?
C33 C34 C29 117.9(9) . . ?
C29 C34 C35 117.5(8) . . ?
C14 C13 C12 120.6(8) . . ?
C20 C19 C18 116.3(9) . . ?
O8 C37 C36 126.1(8) . . ?
O8 C37 C38 113.6(8) . . ?
C36 C37 C38 120.3(7) . . ?
O3 C14 C9 120.5(7) . . ?
O3 C14 C13 120.4(7) . . ?
C13 C14 C9 119.1(7) . . ?
C34 C33 C32 119.5(10) . . ?
C49 C48 C47 119.3(8) . . ?
C17 C18 C19 121.5(9) . . ?
C18 C17 C16 118.0(9) . . ?
C73 C68 C67 119.0(7) . . ?
C73 C68 C69 116.9(8) . . ?
C69 C68 C67 124.2(8) . . ?
C27 C26 C25 118.7(9) . . ?
O14 C82 C81 124.8(8) . . ?
O14 C82 C83 116.6(8) . . ?
C81 C82 C83 118.6(7) . . ?
C4 C5 C6 116.5(10) . . ?
C98 C99 C100 121.5(9) . . ?
C28 C27 C26 123.7(9) . . ?
C24 C25 C26 118.7(8) . . ?
C40 C39 C38 119.7(9) . . ?
C78 C79 C80 119.4(8) . . ?
C74 C79 C80 124.6(9) . . ?
C74 C79 C78 115.9(9) . . ?
C83 C88 C87 121.3(9) . . ?
O11 C65 C64 114.8(8) . . ?
O11 C65 C66 123.4(8) . . ?
C66 C65 C64 121.7(7) . . ?
C64 C59 C60 120.8(8) . . ?
C49 C44 C45 121.0(9) . . ?
C32 C31 C30 118.8(10) . . ?
O1 C1 C2 110.2(7) . . ?
C2 C3 C4 118.6(9) . . ?
C41 C40 C39 122.2(8) . . ?
C86 C87 C88 119.0(9) . . ?
C42 C43 C38 121.0(8) . . ?
C92 C93 C94 120.5(9) . . ?
C40 C41 C42 118.6(9) . . ?
C103 C102 C101 119.6(9) . . ?
C101 C100 C99 119.8(9) . . ?
C92 C91 C90 120.5(9) . . ?
C10 C11 C12 119.1(8) . . ?
C61 C60 C59 119.7(9) . . ?
C43 C42 C41 120.0(9) . . ?
C3 C4 C5 121.2(10) . . ?
C100 C101 C102 120.0(9) . . ?
C60 C61 C62 119.6(9) . . ?
C85 C86 C87 119.6(9) . . ?
C57 C56 C55 118.6(10) . . ?
C72 C73 C68 121.1(9) . . ?
C61 C62 C63 122.6(9) . . ?
C85 C84 C83 120.2(9) . . ?
C29 C30 C31 119.9(10) . . ?
C88 C83 C82 117.7(8) . . ?
C88 C83 C84 118.5(9) . . ?
C84 C83 C82 123.8(8) . . ?
C90 C89 C94 121.1(10) . . ?
C46 C47 C48 120.3(9) . . ?
C31 C32 C33 122.0(10) . . ?
O4 C15 C16 109.4(7) . . ?
C78 C77 C76 119.6(10) . . ?
C73 C72 C71 121.0(10) . . ?
C75 C76 C77 118.9(10) . . ?
C11 C12 C13 120.0(8) . . ?
C86 C85 C84 121.4(9) . . ?
C91 C92 C93 120.5(10) . . ?
C46 C45 C44 118.8(10) . . ?
C47 C46 C45 121.0(9) . . ?
C89 C90 C91 119.0(10) . . ?
C70 C69 C68 121.5(9) . . ?
C30 C29 C34 121.7(9) . . ?
C70 C71 C72 118.2(9) . . ?
C53 C58 C57 118.8(11) . . ?
C79 C74 C75 122.2(10) . . ?
C76 C75 C74 121.2(10) . . ?
C69 C70 C71 121.4(9) . . ?
C56 C57 C58 122.2(11) . . ?
C53 C54 C55 122.2(11) . . ?
C56 C55 C54 120.9(11) . . ?

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
Dy2 O5 C21 N5 11.2(10) . . . . ?
Dy2 O5 C21 C20 -170.2(4) . . . . ?
Dy2 O2 C7 N2 3.5(10) . . . . ?
Dy2 O2 C7 C6 -179.8(5) . . . . ?
Dy2 O3 C14 C9 61.7(9) . . . . ?
Dy2 O3 C14 C13 -120.7(7) . . . . ?
Dy2 O6 C28 C23 57.1(8) . . . . ?
Dy2 O6 C28 C27 -120.5(7) . . . . ?
Dy2 O9 C50 C49 161.4(5) . . . . ?
Dy2 O9 C50 C51 -22.7(12) . . . . ?
Dy2 O10 C52 C51 5.0(13) . . . . ?
Dy2 O10 C52 C53 -172.2(5) . . . . ?
Dy2 N3 N2 C7 -2.7(8) . . . . ?
Dy2 N3 C8 C9 -10.7(11) . . . . ?
Dy2 N6 C22 C23 -15.3(11) . . . . ?
Dy3 O5 C21 N5 -146.4(6) . . . . ?
Dy3 O5 C21 C20 32.2(8) . . . . ?
Dy3 O3 C14 C9 -84.4(8) . . . . ?
Dy3 O3 C14 C13 93.2(8) . . . . ?
Dy3 O16 C97 C96 -0.2(13) . . . . ?
Dy3 O16 C97 C98 -177.8(5) . . . . ?
Dy3 O15 C95 C96 11.5(13) . . . . ?
Dy3 O15 C95 C94 -171.5(5) . . . . ?
Dy3 O12 C67 C66 18.6(13) . . . . ?
Dy3 O12 C67 C68 -165.2(5) . . . . ?
Dy3 O11 C65 C64 163.7(5) . . . . ?
Dy3 O11 C65 C66 -15.4(13) . . . . ?
Dy3 O4 C15 C16 16.8(11) . . . . ?
Dy3 N4 C20 C21 3.0(8) . . . . ?
Dy3 N4 C20 C19 -172.1(6) . . . . ?
Dy3 N4 C16 C17 172.3(6) . . . . ?
Dy3 N4 C16 C15 -8.4(10) . . . . ?
Dy1 O2 C7 N2 -146.8(6) . . . . ?
Dy1 O2 C7 C6 29.9(8) . . . . ?
Dy1 O6 C28 C23 -93.5(8) . . . . ?
Dy1 O6 C28 C27 88.9(8) . . . . ?
Dy1 O8 C37 C36 14.5(13) . . . . ?
Dy1 O8 C37 C38 -165.1(5) . . . . ?
Dy1 O7 C35 C36 -23.8(13) . . . . ?
Dy1 O7 C35 C34 155.6(6) . . . . ?
Dy1 O13 C80 C81 -1.9(13) . . . . ?
Dy1 O13 C80 C79 -179.7(5) . . . . ?
Dy1 O14 C82 C81 -3.5(14) . . . . ?
Dy1 O14 C82 C83 178.3(6) . . . . ?
Dy1 O1 C1 C2 30.6(10) . . . . ?
Dy1 N1 C2 C1 10.7(10) . . . . ?
Dy1 N1 C2 C3 -170.5(7) . . . . ?
Dy1 N1 C6 C7 -10.1(9) . . . . ?
Dy1 N1 C6 C5 172.1(6) . . . . ?
O5 C21 C20 N4 -21.7(9) . . . . ?
O5 C21 C20 C19 153.5(8) . . . . ?
O2 C7 C6 N1 -11.6(10) . . . . ?
O2 C7 C6 C5 166.1(7) . . . . ?
O6 C28 C27 C26 -178.6(7) . . . . ?
O9 C50 C51 C52 -0.9(14) . . . . ?
O10 C52 C53 C58 -6.1(13) . . . . ?
O10 C52 C53 C54 174.6(10) . . . . ?
O7 C35 C34 C33 163.8(8) . . . . ?
O7 C35 C34 C29 -20.0(11) . . . . ?
O13 C80 C81 C82 4.7(14) . . . . ?
O13 C80 C79 C78 5.9(12) . . . . ?
O13 C80 C79 C74 -172.4(9) . . . . ?
O15 C95 C94 C93 159.1(8) . . . . ?
O15 C95 C94 C89 -22.8(11) . . . . ?
O14 C82 C83 C88 24.4(12) . . . . ?
O14 C82 C83 C84 -155.0(9) . . . . ?
O12 C67 C68 C73 23.6(12) . . . . ?
O12 C67 C68 C69 -156.4(9) . . . . ?
N3 N2 C7 O2 -0.3(10) . . . . ?
N3 N2 C7 C6 -176.9(6) . . . . ?
N3 C8 C9 C10 160.7(8) . . . . ?
N3 C8 C9 C14 -21.4(13) . . . . ?
N1 C2 C1 O1 -25.0(11) . . . . ?
N1 C2 C3 C4 -0.7(14) . . . . ?
N1 C6 C5 C4 -1.6(13) . . . . ?
N2 N3 C8 C9 -178.4(7) . . . . ?
N2 C7 C6 N1 165.3(7) . . . . ?
N2 C7 C6 C5 -16.9(12) . . . . ?
N5 N6 C22 C23 177.3(7) . . . . ?
N5 C21 C20 N4 156.9(7) . . . . ?
N5 C21 C20 C19 -27.9(11) . . . . ?
N6 N5 C21 O5 -3.8(10) . . . . ?
N6 N5 C21 C20 177.7(6) . . . . ?
N4 C20 C19 C18 0.6(12) . . . . ?
N4 C16 C17 C18 -1.7(13) . . . . ?
N4 C16 C15 O4 -4.7(11) . . . . ?
C7 C6 C5 C4 -179.2(8) . . . . ?
C23 C24 C25 C26 -0.5(14) . . . . ?
C23 C28 C27 C26 3.7(12) . . . . ?
C96 C95 C94 C93 -23.7(12) . . . . ?
C96 C95 C94 C89 154.4(8) . . . . ?
C21 N5 N6 Dy2 -4.2(8) . . . . ?
C21 N5 N6 C22 164.1(7) . . . . ?
C21 C20 C19 C18 -173.9(8) . . . . ?
C49 C50 C51 C52 174.9(8) . . . . ?
C49 C48 C47 C46 2.5(15) . . . . ?
C49 C44 C45 C46 2.0(16) . . . . ?
C8 N3 N2 C7 166.1(7) . . . . ?
C8 C9 C10 C11 -178.6(8) . . . . ?
C8 C9 C14 O3 -4.6(12) . . . . ?
C8 C9 C14 C13 177.8(8) . . . . ?
C50 C49 C48 C47 178.0(8) . . . . ?
C50 C49 C44 C45 179.8(9) . . . . ?
C50 C51 C52 O10 10.2(14) . . . . ?
C50 C51 C52 C53 -172.8(8) . . . . ?
C24 C23 C28 O6 -179.3(7) . . . . ?
C24 C23 C28 C27 -1.5(12) . . . . ?
C24 C23 C22 N6 159.1(8) . . . . ?
C2 N1 C6 C7 178.3(7) . . . . ?
C2 N1 C6 C5 0.6(12) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C20 N4 C16 C17 0.7(11) . . . . ?
C20 N4 C16 C15 -179.9(7) . . . . ?
C20 C19 C18 C17 -1.6(13) . . . . ?
C51 C52 C53 C58 176.6(9) . . . . ?
C51 C52 C53 C54 -2.7(15) . . . . ?
C95 C96 C97 O16 -6.2(13) . . . . ?
C95 C96 C97 C98 171.3(7) . . . . ?
C95 C94 C93 C92 177.3(8) . . . . ?
C95 C94 C89 C90 -175.2(8) . . . . ?
C28 C23 C24 C25 0.0(13) . . . . ?
C28 C23 C22 N6 -21.5(13) . . . . ?
C98 C103 C102 C101 -2.5(14) . . . . ?
C98 C99 C100 C101 -0.6(15) . . . . ?
C9 C10 C11 C12 -0.7(15) . . . . ?
C64 C63 C62 C61 1.2(15) . . . . ?
C64 C59 C60 C61 -1.7(14) . . . . ?
C36 C35 C34 C33 -16.8(13) . . . . ?
C36 C35 C34 C29 159.4(9) . . . . ?
C6 N1 C2 C1 -178.2(8) . . . . ?
C6 N1 C2 C3 0.6(13) . . . . ?
C6 C5 C4 C3 1.5(15) . . . . ?
C80 C81 C82 O14 -2.3(14) . . . . ?
C80 C81 C82 C83 175.9(8) . . . . ?
C80 C79 C74 C75 -179.5(10) . . . . ?
C35 C36 C37 O8 1.5(13) . . . . ?
C35 C36 C37 C38 -179.0(7) . . . . ?
C35 C34 C33 C32 179.8(8) . . . . ?
C35 C34 C29 C30 178.7(9) . . . . ?
C94 C93 C92 C91 -1.8(15) . . . . ?
C94 C89 C90 C91 -2.7(15) . . . . ?
C97 C96 C95 O15 0.9(13) . . . . ?
C97 C96 C95 C94 -176.1(7) . . . . ?
C97 C98 C103 C102 175.4(8) . . . . ?
C97 C98 C99 C100 -173.6(8) . . . . ?
C81 C80 C79 C78 -171.9(8) . . . . ?
C81 C80 C79 C74 9.7(14) . . . . ?
C81 C82 C83 C88 -153.9(8) . . . . ?
C81 C82 C83 C84 26.6(13) . . . . ?
C66 C67 C68 C73 -160.0(9) . . . . ?
C66 C67 C68 C69 20.0(13) . . . . ?
C22 C23 C24 C25 179.4(8) . . . . ?
C22 C23 C28 O6 1.4(12) . . . . ?
C22 C23 C28 C27 179.1(8) . . . . ?
C10 C9 C14 O3 173.2(7) . . . . ?
C10 C9 C14 C13 -4.3(12) . . . . ?
C10 C11 C12 C13 -1.0(15) . . . . ?
C78 C79 C74 C75 2.1(16) . . . . ?
C78 C77 C76 C75 -0.8(16) . . . . ?
C52 C53 C58 C57 179.4(10) . . . . ?
C52 C53 C54 C55 177.7(11) . . . . ?
C67 C66 C65 O11 -4.5(14) . . . . ?
C67 C66 C65 C64 176.4(8) . . . . ?
C67 C68 C73 C72 178.8(9) . . . . ?
C67 C68 C69 C70 -179.3(10) . . . . ?
C38 C39 C40 C41 1.2(15) . . . . ?
C38 C43 C42 C41 2.6(14) . . . . ?
C103 C98 C97 O16 -11.0(11) . . . . ?
C103 C98 C97 C96 171.3(7) . . . . ?
C103 C98 C99 C100 0.1(13) . . . . ?
C103 C102 C101 C100 2.0(16) . . . . ?
C63 C64 C65 O11 153.3(8) . . . . ?
C63 C64 C65 C66 -27.5(13) . . . . ?
C63 C64 C59 C60 1.4(13) . . . . ?
C53 C58 C57 C56 0(2) . . . . ?
C53 C54 C55 C56 6(2) . . . . ?
C16 N4 C20 C21 174.9(7) . . . . ?
C16 N4 C20 C19 -0.2(11) . . . . ?
C34 C33 C32 C31 -2.5(15) . . . . ?
C19 C18 C17 C16 2.1(14) . . . . ?
C37 C36 C35 O7 2.5(13) . . . . ?
C37 C36 C35 C34 -176.9(7) . . . . ?
C37 C38 C39 C40 177.9(8) . . . . ?
C37 C38 C43 C42 -179.8(8) . . . . ?
C14 C9 C10 C11 3.4(13) . . . . ?
C14 C13 C12 C11 0.0(14) . . . . ?
C33 C34 C29 C30 -4.8(15) . . . . ?
C48 C49 C50 O9 -134.8(8) . . . . ?
C48 C49 C50 C51 49.1(11) . . . . ?
C48 C49 C44 C45 -1.4(14) . . . . ?
C48 C47 C46 C45 -1.9(17) . . . . ?
C17 C16 C15 O4 174.7(8) . . . . ?
C68 C73 C72 C71 1.1(16) . . . . ?
C68 C69 C70 C71 -0.1(18) . . . . ?
C99 C98 C97 O16 162.7(8) . . . . ?
C99 C98 C97 C96 -14.9(12) . . . . ?
C99 C98 C103 C102 1.4(12) . . . . ?
C99 C100 C101 C102 -0.5(16) . . . . ?
C27 C26 C25 C24 2.5(13) . . . . ?
C25 C26 C27 C28 -4.2(13) . . . . ?
C39 C38 C37 O8 -144.5(8) . . . . ?
C39 C38 C37 C36 35.9(12) . . . . ?
C39 C38 C43 C42 -0.1(13) . . . . ?
C39 C40 C41 C42 1.4(15) . . . . ?
C79 C80 C81 C82 -177.5(8) . . . . ?
C79 C78 C77 C76 2.1(15) . . . . ?
C79 C74 C75 C76 -0.9(19) . . . . ?
C88 C87 C86 C85 -0.1(15) . . . . ?
C65 C64 C63 C62 -178.5(9) . . . . ?
C65 C64 C59 C60 178.8(8) . . . . ?
C65 C66 C67 O12 2.7(14) . . . . ?
C65 C66 C67 C68 -173.5(8) . . . . ?
C59 C64 C63 C62 -1.1(13) . . . . ?
C59 C64 C65 O11 -24.1(12) . . . . ?
C59 C64 C65 C66 155.0(9) . . . . ?
C59 C60 C61 C62 1.7(15) . . . . ?
C44 C49 C50 O9 44.0(11) . . . . ?
C44 C49 C50 C51 -132.2(9) . . . . ?
C44 C49 C48 C47 -0.8(14) . . . . ?
C44 C45 C46 C47 -0.4(17) . . . . ?
C31 C30 C29 C34 4.7(17) . . . . ?
C1 C2 C3 C4 178.1(9) . . . . ?
C3 C2 C1 O1 156.1(9) . . . . ?
C40 C41 C42 C43 -3.2(15) . . . . ?
C87 C88 C83 C82 177.8(8) . . . . ?
C87 C88 C83 C84 -2.7(14) . . . . ?
C87 C86 C85 C84 -1.1(16) . . . . ?
C43 C38 C37 O8 35.2(10) . . . . ?
C43 C38 C37 C36 -144.3(8) . . . . ?
C43 C38 C39 C40 -1.8(13) . . . . ?
C93 C94 C89 C90 3.0(13) . . . . ?
C60 C61 C62 C63 -1.6(16) . . . . ?
C73 C68 C69 C70 0.7(15) . . . . ?
C73 C72 C71 C70 -0.4(17) . . . . ?
C30 C31 C32 C33 2.2(15) . . . . ?
C83 C88 C87 C86 2.0(14) . . . . ?
C83 C84 C85 C86 0.4(16) . . . . ?
C89 C94 C93 C92 -0.8(13) . . . . ?
C32 C31 C30 C29 -3.3(16) . . . . ?
C15 C16 C17 C18 179.0(9) . . . . ?
C77 C78 C79 C80 178.9(8) . . . . ?
C77 C78 C79 C74 -2.7(14) . . . . ?
C77 C76 C75 C74 0.3(18) . . . . ?
C72 C71 C70 C69 0.0(18) . . . . ?
C12 C13 C14 O3 -174.8(8) . . . . ?
C12 C13 C14 C9 2.7(13) . . . . ?
C85 C84 C83 C82 -179.0(9) . . . . ?
C85 C84 C83 C88 1.5(14) . . . . ?
C92 C91 C90 C89 0.0(15) . . . . ?
C90 C91 C92 C93 2.2(16) . . . . ?
C69 C68 C73 C72 -1.2(14) . . . . ?
C29 C34 C33 C32 3.6(13) . . . . ?
C58 C53 C54 C55 -1.6(19) . . . . ?
C57 C56 C55 C54 -7(2) . . . . ?
C54 C53 C58 C57 -1.3(17) . . . . ?
C55 C56 C57 C58 4(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_2
_database_code_depnum_ccdc_archive 'CCDC 1948749'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H77 N6 O16 Sm3, 5[CH4O], [CH2Cl2]'
_chemical_formula_sum            'C109 H99 N6 O21 Sm3 Cl2'
_chemical_formula_weight         2351
_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'
Sm Sm -0.1638 3.4418 '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                   25.4366(18)
_cell_length_b                   17.6782(10)
_cell_length_c                   23.8657(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.017(3)
_cell_angle_gamma                90
_cell_volume                     10412.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.759
_cell_measurement_theta_min      0.648
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.7391.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4204
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103937
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II 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                13983
_reflns_number_total             20434
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 526 electrons were
found in a volume of 2364Å^3 in 2 voids per unit cell.
This is consistent with the presence of 5[CH4O] and 1[CH2Cl2] per Formula Unit
which account for 528 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         20434
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.061
_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)+(0.0761P)²+33.2137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1545
_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
2. Uiso/Uaniso restraints and constraints
C83 \\sim C88 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C17(H17), N2(H2), C5(H5A), C10(H10), C75(H75), C33(H33), C66(H66),
 C19(H19), C24(H24), C63(H63), C99(H99), C74(H74), C13(H13), C81(H81),
 C103(H103), C25(H25), C96(H96), C4(H4), C78(H78), C39(H39), C56(H56), C51(H51),
  C62(H62), C93(H93), C58(H58), C89(H89), C47(H47), C18(H18), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C71(H71), C12(H12), C22(H22), C92(H92),
  C59(H59), C61(H61), C73(H73), C40(H40), C76(H76), C54(H54), C27(H27),
 C48(H48), C8(H8), C42(H42), C26(H26), C60(H60), C70(H70), C41(H41), C11(H11),
 C77(H77), C43(H43), C3(H3), C91(H91), C72(H72), C45(H45), C31(H31), C36(H36),
 C69(H69), C32(H32), C57(H57), C102(H102), C100(H100), C44(H44), C90(H90),
 C46(H46), C29(H29), C101(H101), C30(H30), C55(H55)
3.c Fitted hexagon refined as free rotating group:
 C83(C84,C85,C86,C87,C88)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sm2 Sm 0.73341(2) 0.47688(2) 0.23309(2) 0.02688(9) Uani 1 1 d . . . . .
Sm1 Sm 0.66497(2) 0.44139(2) 0.36251(2) 0.02923(9) Uani 1 1 d . . . . .
Sm3 Sm 0.83388(2) 0.35700(2) 0.16625(2) 0.03095(10) Uani 1 1 d . . . . .
O12 O 0.57599(18) 0.3955(2) 0.3249(2) 0.0381(11) Uani 1 1 d . . . . .
O6 O 0.65664(17) 0.5050(2) 0.27246(17) 0.0309(10) Uani 1 1 d . . . . .
O14 O 0.74348(19) 0.6079(3) 0.23573(18) 0.0381(11) Uani 1 1 d . . . . .
O9 O 0.92061(19) 0.4085(3) 0.19372(19) 0.0407(11) Uani 1 1 d . . . . .
O16 O 0.6099(2) 0.5351(3) 0.3879(2) 0.0432(12) Uani 1 1 d . . . . .
O13 O 0.68197(18) 0.5237(2) 0.14450(18) 0.0338(10) Uani 1 1 d . . . . .
O2 O 0.74694(16) 0.4328(2) 0.32968(17) 0.0266(9) Uani 1 1 d . . . . .
O1 O 0.6520(2) 0.3938(3) 0.4557(2) 0.0580(15) Uani 1 1 d . . . . .
O11 O 0.66893(18) 0.3142(2) 0.3365(2) 0.0367(11) Uani 1 1 d . . . . .
O3 O 0.80510(18) 0.4820(2) 0.18303(18) 0.0302(9) Uani 1 1 d . . . . .
O5 O 0.75706(17) 0.3527(2) 0.20889(17) 0.0278(9) Uani 1 1 d . . . . .
O4 O 0.8803(2) 0.2445(3) 0.1371(2) 0.0456(12) Uani 1 1 d . . . . .
O10 O 0.87746(19) 0.3117(3) 0.25964(19) 0.0384(11) Uani 1 1 d . . . . .
O15 O 0.72030(19) 0.5457(2) 0.4064(2) 0.0388(11) Uani 1 1 d . . . . .
O8 O 0.75428(19) 0.3504(2) 0.08917(18) 0.0368(11) Uani 1 1 d . . . . .
O7 O 0.8532(2) 0.3991(3) 0.08042(18) 0.0432(12) Uani 1 1 d . . . . .
N6 N 0.6571(2) 0.3777(3) 0.2049(2) 0.0304(12) Uani 1 1 d . . . . .
N5 N 0.6701(2) 0.3045(3) 0.1927(2) 0.0300(12) Uani 1 1 d . . . . .
H5 H 0.646698 0.267168 0.183897 0.036 Uiso 1 1 calc R . . . .
N1 N 0.7467(2) 0.3826(3) 0.4335(2) 0.0320(12) Uani 1 1 d . . . . .
N3 N 0.8301(2) 0.4863(3) 0.3022(2) 0.0331(12) Uani 1 1 d . . . . .
C17 C 0.7854(4) 0.0942(4) 0.1528(3) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.801174 0.049486 0.142006 0.064 Uiso 1 1 calc R . . . .
N2 N 0.8388(2) 0.4532(3) 0.3569(2) 0.0344(12) Uani 1 1 d . . . . .
H2 H 0.870398 0.451182 0.382182 0.041 Uiso 1 1 calc R . . . .
N4 N 0.7919(2) 0.2261(3) 0.1725(2) 0.0370(13) Uani 1 1 d . . . . .
C28 C 0.6082(3) 0.5176(4) 0.2378(3) 0.0330(14) Uani 1 1 d . . . . .
C5 C 0.8397(3) 0.3462(4) 0.4515(3) 0.0422(17) Uani 1 1 d . . . . .
H5A H 0.873623 0.349428 0.441519 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7212(3) 0.2985(3) 0.1959(2) 0.0263(13) Uani 1 1 d . . . . .
C10 C 0.9034(4) 0.6296(4) 0.2434(4) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.925486 0.644765 0.279668 0.063 Uiso 1 1 calc R . . . .
C75 C 0.5811(4) 0.5533(5) -0.0249(4) 0.064(2) Uani 1 1 d . . . . .
H75 H 0.545298 0.533994 -0.037565 0.076 Uiso 1 1 calc R . . . .
C33 C 0.8421(4) 0.4973(4) -0.0553(3) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.807025 0.483266 -0.077016 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7938(3) 0.4259(3) 0.3654(3) 0.0315(14) Uani 1 1 d . . . . .
C97 C 0.6125(3) 0.6054(4) 0.3963(3) 0.0420(17) Uani 1 1 d . . . . .
C66 C 0.5818(3) 0.2720(3) 0.2885(3) 0.0328(14) Uani 1 1 d . . . . .
H66 H 0.561956 0.232258 0.266145 0.039 Uiso 1 1 calc R . . . .
C19 C 0.7119(3) 0.1574(3) 0.1763(3) 0.0422(17) Uani 1 1 d . . . . .
H19 H 0.676455 0.157286 0.182542 0.051 Uiso 1 1 calc R . . . .
C24 C 0.5277(3) 0.4754(4) 0.1668(3) 0.0401(16) Uani 1 1 d . . . . .
H24 H 0.508836 0.436716 0.142294 0.048 Uiso 1 1 calc R . . . .
C67 C 0.5536(3) 0.3382(4) 0.2969(3) 0.0358(15) Uani 1 1 d . . . . .
C2 C 0.7416(3) 0.3423(4) 0.4795(3) 0.0380(16) Uani 1 1 d . . . . .
C63 C 0.6329(3) 0.1204(4) 0.2968(3) 0.0464(18) Uani 1 1 d . . . . .
H63 H 0.594460 0.122659 0.286776 0.056 Uiso 1 1 calc R . . . .
C99 C 0.5570(3) 0.7132(4) 0.4238(3) 0.0486(19) Uani 1 1 d . . . . .
H99 H 0.588776 0.736732 0.446273 0.058 Uiso 1 1 calc R . . . .
C74 C 0.6070(3) 0.5545(4) 0.0342(3) 0.0496(19) Uani 1 1 d . . . . .
H74 H 0.588803 0.535145 0.061505 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7415(3) 0.2239(4) 0.1811(3) 0.0336(15) Uani 1 1 d . . . . .
C13 C 0.8422(3) 0.5815(4) 0.1373(3) 0.0453(18) Uani 1 1 d . . . . .
H13 H 0.821293 0.565628 0.100614 0.054 Uiso 1 1 calc R . . . .
C81 C 0.7116(3) 0.6499(4) 0.1396(3) 0.0403(17) Uani 1 1 d . . . . .
H81 H 0.713047 0.690514 0.113911 0.048 Uiso 1 1 calc R . . . .
C103 C 0.5129(3) 0.6106(4) 0.3622(4) 0.0511(19) Uani 1 1 d . . . . .
H103 H 0.515153 0.564031 0.343112 0.061 Uiso 1 1 calc R . . . .
C25 C 0.5023(3) 0.5421(4) 0.1703(4) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.466670 0.550774 0.147397 0.065 Uiso 1 1 calc R . . . .
C38 C 0.6791(3) 0.3709(4) 0.0130(3) 0.0353(15) Uani 1 1 d . . . . .
C16 C 0.8138(3) 0.1618(4) 0.1589(3) 0.0403(16) Uani 1 1 d . . . . .
C96 C 0.6609(3) 0.6473(4) 0.4061(3) 0.0425(17) Uani 1 1 d . . . . .
H96 H 0.658589 0.700747 0.409293 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8338(3) 0.3031(4) 0.4982(3) 0.0503(19) Uani 1 1 d . . . . .
H4 H 0.863608 0.275134 0.520345 0.060 Uiso 1 1 calc R . . . .
C78 C 0.6849(3) 0.6110(4) 0.0126(3) 0.0486(19) Uani 1 1 d . . . . .
H78 H 0.720297 0.631574 0.024976 0.058 Uiso 1 1 calc R . . . .
C80 C 0.6856(3) 0.5835(4) 0.1159(3) 0.0354(15) Uani 1 1 d . . . . .
C39 C 0.6581(3) 0.3594(4) -0.0461(3) 0.0436(17) Uani 1 1 d . . . . .
H39 H 0.681621 0.360110 -0.071584 0.052 Uiso 1 1 calc R . . . .
C56 C 0.9379(4) 0.1910(6) 0.4519(4) 0.067(3) Uani 1 1 d . . . . .
H56 H 0.940610 0.162807 0.486304 0.081 Uiso 1 1 calc R . . . .
C51 C 0.9643(3) 0.3643(4) 0.2867(3) 0.0434(17) Uani 1 1 d . . . . .
H51 H 0.996938 0.366022 0.316135 0.052 Uiso 1 1 calc R . . . .
C1 C 0.6873(4) 0.3431(4) 0.4927(3) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.671692 0.291569 0.487936 0.063 Uiso 1 1 calc R . . . .
H1B H 0.691185 0.358671 0.533369 0.063 Uiso 1 1 calc R . . . .
C6 C 0.7948(3) 0.3842(3) 0.4198(3) 0.0304(14) Uani 1 1 d . . . . .
C34 C 0.8597(3) 0.4760(4) 0.0022(3) 0.0380(16) Uani 1 1 d . . . . .
C62 C 0.6590(4) 0.0510(4) 0.2999(4) 0.059(2) Uani 1 1 d . . . . .
H62 H 0.638266 0.005860 0.291841 0.071 Uiso 1 1 calc R . . . .
C93 C 0.7624(4) 0.7350(4) 0.4543(4) 0.055(2) Uani 1 1 d . . . . .
H93 H 0.730456 0.753406 0.463567 0.066 Uiso 1 1 calc R . . . .
C82 C 0.7359(3) 0.6610(3) 0.1984(3) 0.0360(15) Uani 1 1 d . . . . .
C58 C 0.8871(3) 0.2295(4) 0.3580(3) 0.0479(19) Uani 1 1 d . . . . .
H58 H 0.854613 0.227026 0.328272 0.057 Uiso 1 1 calc R . . . .
C37 C 0.7377(3) 0.3805(4) 0.0395(3) 0.0382(16) Uani 1 1 d . . . . .
C89 C 0.8086(3) 0.6405(4) 0.4129(4) 0.055(2) Uani 1 1 d . . . . .
H89 H 0.808777 0.593127 0.394148 0.066 Uiso 1 1 calc R . . . .
C47 C 1.1027(3) 0.4883(6) 0.2545(4) 0.063(2) Uani 1 1 d . . . . .
H47 H 1.138789 0.478034 0.275357 0.075 Uiso 1 1 calc R . . . .
C18 C 0.7345(4) 0.0923(4) 0.1624(3) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.715081 0.045969 0.159413 0.062 Uiso 1 1 calc R . . . .
C23 C 0.5809(3) 0.4620(4) 0.1981(3) 0.0346(15) Uani 1 1 d . . . . .
C83 C 0.7527(3) 0.7383(2) 0.2220(2) 0.0473(18) Uani 1 1 d . U . . .
C84 C 0.7427(3) 0.8022(3) 0.1872(2) 0.111(4) Uani 1 1 d G U . . .
H84 H 0.724101 0.797698 0.147708 0.133 Uiso 1 1 calc R . . . .
C85 C 0.7598(3) 0.8728(3) 0.2102(3) 0.112(4) Uani 1 1 d G U . . .
H85 H 0.752954 0.916541 0.186362 0.134 Uiso 1 1 calc R . . . .
C86 C 0.7870(3) 0.8795(3) 0.2680(3) 0.068(3) Uani 1 1 d G . . . .
H86 H 0.798689 0.927705 0.283657 0.082 Uiso 1 1 calc R . . . .
C87 C 0.7970(3) 0.8155(3) 0.3028(2) 0.106(3) Uani 1 1 d G U . . .
H87 H 0.815572 0.820026 0.342300 0.128 Uiso 1 1 calc R . . . .
C88 C 0.7799(3) 0.7449(3) 0.2798(2) 0.092(3) Uani 1 1 d G U . . .
H88 H 0.786719 0.701182 0.303647 0.110 Uiso 1 1 calc R . . . .
C71 C 0.3810(4) 0.3453(5) 0.2388(5) 0.077(3) Uani 1 1 d . . . . .
H71 H 0.342602 0.345854 0.226823 0.092 Uiso 1 1 calc R . . . .
C12 C 0.8763(4) 0.6440(4) 0.1410(4) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.879108 0.669530 0.106840 0.063 Uiso 1 1 calc R . . . .
C64 C 0.6629(3) 0.1859(4) 0.3083(3) 0.0353(15) Uani 1 1 d . . . . .
C98 C 0.5596(3) 0.6445(4) 0.3931(4) 0.0456(18) Uani 1 1 d . . . . .
C22 C 0.6054(3) 0.3903(4) 0.1915(3) 0.0330(14) Uani 1 1 d . . . . .
H22 H 0.582060 0.349376 0.176190 0.040 Uiso 1 1 calc R . . . .
C50 C 0.9613(3) 0.4068(4) 0.2364(3) 0.0384(16) Uani 1 1 d . . . . .
C14 C 0.8383(3) 0.5418(3) 0.1866(3) 0.0359(16) Uani 1 1 d . . . . .
C92 C 0.8093(4) 0.7780(5) 0.4681(4) 0.065(2) Uani 1 1 d . . . . .
H92 H 0.809432 0.824958 0.487437 0.079 Uiso 1 1 calc R . . . .
C59 C 0.7188(3) 0.1813(4) 0.3225(3) 0.0398(16) Uani 1 1 d . . . . .
H59 H 0.739631 0.226306 0.330786 0.048 Uiso 1 1 calc R . . . .
C61 C 0.7146(4) 0.0470(5) 0.3146(4) 0.065(3) Uani 1 1 d . . . . .
H61 H 0.732234 -0.000792 0.317548 0.078 Uiso 1 1 calc R . . . .
C73 C 0.4636(3) 0.3899(4) 0.3007(4) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.481980 0.422574 0.330725 0.065 Uiso 1 1 calc R . . . .
C94 C 0.7613(3) 0.6655(4) 0.4271(3) 0.0398(16) Uani 1 1 d . . . . .
C40 C 0.6041(3) 0.3470(5) -0.0673(3) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.590570 0.337928 -0.107418 0.066 Uiso 1 1 calc R . . . .
C9 C 0.8691(3) 0.5675(4) 0.2412(3) 0.0412(17) Uani 1 1 d . . . . .
C76 C 0.6076(4) 0.5799(5) -0.0636(4) 0.063(2) Uani 1 1 d . . . . .
H76 H 0.590155 0.578790 -0.103541 0.076 Uiso 1 1 calc R . . . .
C95 C 0.7120(3) 0.6154(4) 0.4114(3) 0.0362(15) Uani 1 1 d . . . . .
C54 C 0.9747(4) 0.2771(7) 0.3951(4) 0.091(4) Uani 1 1 d . . . . .
H54 H 1.004375 0.307580 0.391296 0.109 Uiso 1 1 calc R . . . .
C27 C 0.5812(3) 0.5862(4) 0.2408(3) 0.0463(18) Uani 1 1 d . . . . .
H27 H 0.599009 0.625080 0.265800 0.056 Uiso 1 1 calc R . . . .
C48 C 1.0609(3) 0.4412(5) 0.2612(4) 0.053(2) Uani 1 1 d . . . . .
H48 H 1.068633 0.399409 0.286854 0.063 Uiso 1 1 calc R . . . .
C8 C 0.8686(3) 0.5295(4) 0.2948(3) 0.0384(16) Uani 1 1 d . . . . .
H8 H 0.898774 0.536926 0.326733 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5885(3) 0.3616(5) 0.0275(3) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.564427 0.364657 0.052198 0.066 Uiso 1 1 calc R . . . .
C26 C 0.5291(4) 0.5979(5) 0.2079(4) 0.063(2) Uani 1 1 d . . . . .
H26 H 0.511368 0.644406 0.211006 0.076 Uiso 1 1 calc R . . . .
C52 C 0.9217(3) 0.3194(4) 0.2958(3) 0.0388(16) Uani 1 1 d . . . . .
C60 C 0.7448(3) 0.1124(5) 0.3250(3) 0.052(2) Uani 1 1 d . . . . .
H60 H 0.783247 0.110223 0.333861 0.063 Uiso 1 1 calc R . . . .
C65 C 0.6374(3) 0.2620(3) 0.3115(3) 0.0337(15) Uani 1 1 d . . . . .
C79 C 0.6586(3) 0.5833(4) 0.0530(3) 0.0409(17) Uani 1 1 d . . . . .
C70 C 0.4098(4) 0.2988(5) 0.2113(4) 0.063(2) Uani 1 1 d . . . . .
H70 H 0.391518 0.268360 0.179815 0.076 Uiso 1 1 calc R . . . .
C41 C 0.5688(4) 0.3472(5) -0.0322(3) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.531335 0.337786 -0.047847 0.067 Uiso 1 1 calc R . . . .
C11 C 0.9064(4) 0.6694(5) 0.1951(4) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.928422 0.713354 0.198069 0.075 Uiso 1 1 calc R . . . .
C77 C 0.6593(4) 0.6086(5) -0.0463(3) 0.062(2) Uani 1 1 d . . . . .
H77 H 0.677465 0.626695 -0.074032 0.074 Uiso 1 1 calc R . . . .
C43 C 0.6433(3) 0.3712(4) 0.0488(3) 0.0458(18) Uani 1 1 d . . . . .
H43 H 0.657111 0.378082 0.089191 0.055 Uiso 1 1 calc R . . . .
C35 C 0.8266(3) 0.4297(4) 0.0333(3) 0.0384(16) Uani 1 1 d . . . . .
C68 C 0.4936(3) 0.3412(4) 0.2745(3) 0.0373(16) Uani 1 1 d . . . . .
C3 C 0.7845(3) 0.3013(4) 0.5122(3) 0.0465(19) Uani 1 1 d . . . . .
H3 H 0.779923 0.272028 0.544025 0.056 Uiso 1 1 calc R . . . .
C91 C 0.8556(4) 0.7530(5) 0.4539(5) 0.074(3) Uani 1 1 d . . . . .
H91 H 0.887634 0.782631 0.463228 0.089 Uiso 1 1 calc R . . . .
C72 C 0.4073(4) 0.3917(6) 0.2839(5) 0.069(3) Uani 1 1 d . . . . .
H72 H 0.387165 0.423888 0.302828 0.083 Uiso 1 1 calc R . . . .
C45 C 1.0400(4) 0.5625(5) 0.1870(4) 0.059(2) Uani 1 1 d . . . . .
H45 H 1.032328 0.604013 0.161014 0.071 Uiso 1 1 calc R . . . .
C49 C 1.0088(3) 0.4546(4) 0.2313(3) 0.0417(17) Uani 1 1 d . . . . .
C53 C 0.9288(3) 0.2754(4) 0.3510(3) 0.0426(17) Uani 1 1 d . . . . .
C15 C 0.8698(3) 0.1689(4) 0.1514(4) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.895983 0.153976 0.187515 0.066 Uiso 1 1 calc R . . . .
H15B H 0.874529 0.134473 0.120259 0.066 Uiso 1 1 calc R . . . .
C31 C 0.9261(4) 0.5619(5) -0.0500(5) 0.070(3) Uani 1 1 d . . . . .
H31 H 0.948580 0.590761 -0.068310 0.084 Uiso 1 1 calc R . . . .
C36 C 0.7710(3) 0.4211(4) 0.0112(3) 0.0387(16) Uani 1 1 d . . . . .
H36 H 0.754815 0.443982 -0.024837 0.046 Uiso 1 1 calc R . . . .
C69 C 0.4647(3) 0.2963(4) 0.2295(3) 0.0499(19) Uani 1 1 d . . . . .
H69 H 0.484148 0.262808 0.210701 0.060 Uiso 1 1 calc R . . . .
C32 C 0.8762(4) 0.5395(5) -0.0809(4) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.864488 0.552817 -0.120492 0.075 Uiso 1 1 calc R . . . .
C57 C 0.8918(4) 0.1866(4) 0.4081(3) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.863070 0.154194 0.411804 0.067 Uiso 1 1 calc R . . . .
C102 C 0.4620(4) 0.6433(5) 0.3583(4) 0.057(2) Uani 1 1 d . . . . .
H102 H 0.429914 0.620249 0.336161 0.069 Uiso 1 1 calc R . . . .
C100 C 0.5060(4) 0.7440(5) 0.4193(4) 0.066(3) Uani 1 1 d . . . . .
H100 H 0.503128 0.790045 0.438938 0.079 Uiso 1 1 calc R . . . .
C44 C 0.9985(3) 0.5159(5) 0.1935(3) 0.0492(19) Uani 1 1 d . . . . .
H44 H 0.962507 0.525605 0.172046 0.059 Uiso 1 1 calc R . . . .
C90 C 0.8551(4) 0.6842(5) 0.4259(5) 0.071(3) Uani 1 1 d . . . . .
H90 H 0.886908 0.667068 0.415530 0.085 Uiso 1 1 calc R . . . .
C46 C 1.0924(4) 0.5496(5) 0.2178(4) 0.061(2) Uani 1 1 d . . . . .
H46 H 1.120841 0.582403 0.213816 0.073 Uiso 1 1 calc R . . . .
C29 C 0.9114(4) 0.4997(5) 0.0334(4) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.923553 0.485364 0.072787 0.074 Uiso 1 1 calc R . . . .
C101 C 0.4599(4) 0.7110(5) 0.3881(4) 0.061(2) Uani 1 1 d . . . . .
H101 H 0.425838 0.734229 0.386376 0.074 Uiso 1 1 calc R . . . .
C30 C 0.9447(4) 0.5428(5) 0.0090(4) 0.067(2) Uani 1 1 d . . . . .
H30 H 0.979120 0.559202 0.030867 0.080 Uiso 1 1 calc R . . . .
C55 C 0.9788(4) 0.2347(8) 0.4462(4) 0.103(5) Uani 1 1 d . . . . .
H55 H 1.010817 0.237506 0.476536 0.124 Uiso 1 1 calc R . . . .


_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
Sm2 O6 2.415(4) . ?
Sm2 O14 2.330(4) . ?
Sm2 O13 2.351(4) . ?
Sm2 O2 2.378(4) . ?
Sm2 O3 2.412(4) . ?
Sm2 O5 2.384(4) . ?
Sm2 N6 2.582(5) . ?
Sm2 N3 2.614(5) . ?
Sm1 O12 2.367(5) . ?
Sm1 O6 2.389(4) . ?
Sm1 O16 2.341(5) . ?
Sm1 O2 2.403(4) . ?
Sm1 O1 2.473(5) . ?
Sm1 O11 2.342(4) . ?
Sm1 O15 2.401(4) . ?
Sm1 N1 2.562(5) . ?
Sm3 O9 2.329(5) . ?
Sm3 O3 2.391(4) . ?
Sm3 O5 2.413(4) . ?
Sm3 O4 2.497(5) . ?
Sm3 O10 2.375(4) . ?
Sm3 O8 2.386(4) . ?
Sm3 O7 2.341(4) . ?
Sm3 N4 2.568(6) . ?
O12 C67 1.270(8) . ?
O6 C28 1.326(8) . ?
O14 C82 1.277(7) . ?
O9 C50 1.265(8) . ?
O16 C97 1.259(8) . ?
O13 C80 1.273(7) . ?
O2 C7 1.293(8) . ?
O1 C1 1.416(9) . ?
O11 C65 1.272(8) . ?
O3 C14 1.343(8) . ?
O5 C21 1.308(7) . ?
O4 C15 1.421(9) . ?
O10 C52 1.250(8) . ?
O15 C95 1.262(8) . ?
O8 C37 1.274(7) . ?
O7 C35 1.283(8) . ?
N6 N5 1.384(7) . ?
N6 C22 1.295(8) . ?
N5 H5 0.8800 . ?
N5 C21 1.287(8) . ?
N1 C2 1.340(8) . ?
N1 C6 1.342(9) . ?
N3 N2 1.399(7) . ?
N3 C8 1.286(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(11) . ?
C17 C18 1.369(12) . ?
N2 H2 0.8800 . ?
N2 C7 1.304(8) . ?
N4 C20 1.346(9) . ?
N4 C16 1.339(8) . ?
C28 C23 1.424(9) . ?
C28 C27 1.403(9) . ?
C5 H5A 0.9500 . ?
C5 C4 1.389(10) . ?
C5 C6 1.381(9) . ?
C21 C20 1.489(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.396(10) . ?
C10 C11 1.368(11) . ?
C75 H75 0.9500 . ?
C75 C74 1.405(11) . ?
C75 C76 1.353(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(10) . ?
C33 C32 1.391(12) . ?
C7 C6 1.487(9) . ?
C97 C96 1.407(10) . ?
C97 C98 1.498(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.411(9) . ?
C66 C65 1.401(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(9) . ?
C19 C18 1.363(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(10) . ?
C24 C23 1.398(9) . ?
C67 C68 1.491(9) . ?
C2 C1 1.490(11) . ?
C2 C3 1.384(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.389(10) . ?
C63 C64 1.377(10) . ?
C99 H99 0.9500 . ?
C99 C98 1.429(10) . ?
C99 C100 1.388(11) . ?
C74 H74 0.9500 . ?
C74 C79 1.377(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(10) . ?
C13 C14 1.394(9) . ?
C81 H81 0.9500 . ?
C81 C80 1.399(9) . ?
C81 C82 1.404(9) . ?
C103 H103 0.9500 . ?
C103 C98 1.374(11) . ?
C103 C102 1.399(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(12) . ?
C38 C39 1.397(9) . ?
C38 C37 1.482(10) . ?
C38 C43 1.392(10) . ?
C16 C15 1.484(11) . ?
C96 H96 0.9500 . ?
C96 C95 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(11) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(10) . ?
C78 C77 1.398(10) . ?
C80 C79 1.493(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(12) . ?
C56 C55 1.329(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.401(9) . ?
C51 C52 1.402(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C34 C35 1.493(10) . ?
C34 C29 1.408(11) . ?
C62 H62 0.9500 . ?
C62 C61 1.375(13) . ?
C93 H93 0.9500 . ?
C93 C92 1.385(11) . ?
C93 C94 1.386(10) . ?
C82 C83 1.499(7) . ?
C58 H58 0.9500 . ?
C58 C53 1.377(10) . ?
C58 C57 1.397(10) . ?
C37 C36 1.402(10) . ?
C89 H89 0.9500 . ?
C89 C94 1.398(11) . ?
C89 C90 1.385(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(12) . ?
C47 C46 1.379(13) . ?
C18 H18 0.9500 . ?
C23 C22 1.439(9) . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.369(14) . ?
C71 C72 1.388(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.406(12) . ?
C64 C59 1.382(10) . ?
C64 C65 1.502(9) . ?
C22 H22 0.9500 . ?
C50 C49 1.503(10) . ?
C14 C9 1.422(10) . ?
C92 H92 0.9500 . ?
C92 C91 1.375(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(10) . ?
C61 H61 0.9500 . ?
C61 C60 1.378(12) . ?
C73 H73 0.9500 . ?
C73 C68 1.398(11) . ?
C73 C72 1.391(11) . ?
C94 C95 1.508(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(12) . ?
C9 C8 1.447(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(12) . ?
C54 H54 0.9500 . ?
C54 C53 1.370(11) . ?
C54 C55 1.414(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(10) . ?
C8 H8 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.414(11) . ?
C42 C43 1.372(11) . ?
C26 H26 0.9500 . ?
C52 C53 1.501(9) . ?
C60 H60 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.359(11) . ?
C41 H41 0.9500 . ?
C11 H11 0.9500 . ?
C77 H77 0.9500 . ?
C43 H43 0.9500 . ?
C35 C36 1.393(10) . ?
C68 C69 1.392(10) . ?
C3 H3 0.9500 . ?
C91 H91 0.9500 . ?
C91 C90 1.385(12) . ?
C72 H72 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.377(11) . ?
C45 C46 1.376(12) . ?
C49 C44 1.393(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.363(14) . ?
C31 C30 1.411(13) . ?
C36 H36 0.9500 . ?
C69 H69 0.9500 . ?
C32 H32 0.9500 . ?
C57 H57 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.400(12) . ?
C100 H100 0.9500 . ?
C100 C101 1.359(12) . ?
C44 H44 0.9500 . ?
C90 H90 0.9500 . ?
C46 H46 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.371(12) . ?
C101 H101 0.9500 . ?
C30 H30 0.9500 . ?
C55 H55 0.9500 . ?

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
O6 Sm2 N6 67.26(15) . . ?
O6 Sm2 N3 117.87(15) . . ?
O14 Sm2 O6 83.05(15) . . ?
O14 Sm2 O13 73.02(14) . . ?
O14 Sm2 O2 108.08(14) . . ?
O14 Sm2 O3 83.40(15) . . ?
O14 Sm2 O5 152.83(15) . . ?
O14 Sm2 N6 138.88(16) . . ?
O14 Sm2 N3 80.74(16) . . ?
O13 Sm2 O6 87.20(15) . . ?
O13 Sm2 O2 154.88(15) . . ?
O13 Sm2 O3 82.20(15) . . ?
O13 Sm2 O5 102.97(14) . . ?
O13 Sm2 N6 77.57(15) . . ?
O13 Sm2 N3 141.14(16) . . ?
O2 Sm2 O6 68.34(14) . . ?
O2 Sm2 O3 122.90(14) . . ?
O2 Sm2 O5 86.99(13) . . ?
O2 Sm2 N6 87.35(15) . . ?
O2 Sm2 N3 61.06(15) . . ?
O3 Sm2 O6 164.76(14) . . ?
O3 Sm2 N6 120.46(15) . . ?
O3 Sm2 N3 66.51(15) . . ?
O5 Sm2 O6 123.97(14) . . ?
O5 Sm2 O3 69.44(14) . . ?
O5 Sm2 N6 61.90(15) . . ?
O5 Sm2 N3 87.57(15) . . ?
N6 Sm2 N3 137.84(16) . . ?
O12 Sm1 O6 87.21(15) . . ?
O12 Sm1 O2 132.86(14) . . ?
O12 Sm1 O1 84.33(19) . . ?
O12 Sm1 O15 146.55(15) . . ?
O12 Sm1 N1 131.31(16) . . ?
O6 Sm1 O2 68.36(14) . . ?
O6 Sm1 O1 165.22(17) . . ?
O6 Sm1 O15 86.92(16) . . ?
O6 Sm1 N1 131.81(16) . . ?
O16 Sm1 O12 76.33(16) . . ?
O16 Sm1 O6 88.40(16) . . ?
O16 Sm1 O2 138.54(15) . . ?
O16 Sm1 O1 77.84(18) . . ?
O16 Sm1 O11 144.56(16) . . ?
O16 Sm1 O15 70.60(16) . . ?
O16 Sm1 N1 123.76(16) . . ?
O2 Sm1 O1 125.93(17) . . ?
O2 Sm1 N1 63.96(15) . . ?
O1 Sm1 N1 62.03(18) . . ?
O11 Sm1 O12 70.68(15) . . ?
O11 Sm1 O6 102.34(15) . . ?
O11 Sm1 O2 75.93(15) . . ?
O11 Sm1 O1 86.26(18) . . ?
O11 Sm1 O15 142.64(15) . . ?
O11 Sm1 N1 72.87(16) . . ?
O15 Sm1 O2 74.17(14) . . ?
O15 Sm1 O1 93.48(19) . . ?
O15 Sm1 N1 74.15(16) . . ?
O9 Sm3 O3 84.23(16) . . ?
O9 Sm3 O5 134.61(15) . . ?
O9 Sm3 O4 84.81(17) . . ?
O9 Sm3 O10 70.90(16) . . ?
O9 Sm3 O8 143.62(16) . . ?
O9 Sm3 O7 74.74(16) . . ?
O9 Sm3 N4 135.62(17) . . ?
O3 Sm3 O5 69.31(14) . . ?
O3 Sm3 O4 165.27(16) . . ?
O3 Sm3 N4 132.40(16) . . ?
O5 Sm3 O4 125.37(15) . . ?
O5 Sm3 N4 63.67(15) . . ?
O4 Sm3 N4 61.98(18) . . ?
O10 Sm3 O3 104.29(15) . . ?
O10 Sm3 O5 80.51(15) . . ?
O10 Sm3 O4 81.27(16) . . ?
O10 Sm3 O8 145.39(16) . . ?
O10 Sm3 N4 75.39(16) . . ?
O8 Sm3 O3 86.40(15) . . ?
O8 Sm3 O5 72.61(15) . . ?
O8 Sm3 O4 96.69(16) . . ?
O8 Sm3 N4 73.35(16) . . ?
O7 Sm3 O3 89.46(16) . . ?
O7 Sm3 O5 137.93(15) . . ?
O7 Sm3 O4 78.17(17) . . ?
O7 Sm3 O10 141.18(16) . . ?
O7 Sm3 O8 70.10(16) . . ?
O7 Sm3 N4 121.03(17) . . ?
C67 O12 Sm1 137.6(4) . . ?
Sm1 O6 Sm2 110.45(16) . . ?
C28 O6 Sm2 120.6(4) . . ?
C28 O6 Sm1 120.4(4) . . ?
C82 O14 Sm2 135.7(4) . . ?
C50 O9 Sm3 138.8(5) . . ?
C97 O16 Sm1 136.8(5) . . ?
C80 O13 Sm2 132.7(4) . . ?
Sm2 O2 Sm1 111.23(16) . . ?
C7 O2 Sm2 124.4(4) . . ?
C7 O2 Sm1 121.7(4) . . ?
C1 O1 Sm1 125.0(4) . . ?
C65 O11 Sm1 139.3(4) . . ?
Sm3 O3 Sm2 110.33(16) . . ?
C14 O3 Sm2 122.4(4) . . ?
C14 O3 Sm3 121.7(4) . . ?
Sm2 O5 Sm3 110.52(16) . . ?
C21 O5 Sm2 122.0(4) . . ?
C21 O5 Sm3 120.8(3) . . ?
C15 O4 Sm3 123.5(4) . . ?
C52 O10 Sm3 138.6(4) . . ?
C95 O15 Sm1 134.2(4) . . ?
C37 O8 Sm3 136.4(5) . . ?
C35 O7 Sm3 136.3(5) . . ?
N5 N6 Sm2 119.1(4) . . ?
C22 N6 Sm2 127.0(4) . . ?
C22 N6 N5 113.0(5) . . ?
N6 N5 H5 124.6 . . ?
C21 N5 N6 110.8(5) . . ?
C21 N5 H5 124.6 . . ?
C2 N1 Sm1 122.2(5) . . ?
C2 N1 C6 119.0(6) . . ?
C6 N1 Sm1 118.2(4) . . ?
N2 N3 Sm2 118.3(4) . . ?
C8 N3 Sm2 125.6(5) . . ?
C8 N3 N2 115.0(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.6(7) . . ?
N3 N2 H2 124.6 . . ?
C7 N2 N3 110.7(5) . . ?
C7 N2 H2 124.6 . . ?
C20 N4 Sm3 117.4(4) . . ?
C16 N4 Sm3 123.2(5) . . ?
C16 N4 C20 118.7(6) . . ?
O6 C28 C23 121.9(6) . . ?
O6 C28 C27 120.4(6) . . ?
C27 C28 C23 117.7(6) . . ?
C4 C5 H5A 121.0 . . ?
C6 C5 H5A 121.0 . . ?
C6 C5 C4 118.1(7) . . ?
O5 C21 C20 116.3(6) . . ?
N5 C21 O5 126.1(5) . . ?
N5 C21 C20 117.6(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C11 C10 C9 122.4(8) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.3(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(9) . . ?
O2 C7 N2 124.5(6) . . ?
O2 C7 C6 116.2(6) . . ?
N2 C7 C6 119.3(6) . . ?
O16 C97 C96 123.8(6) . . ?
O16 C97 C98 115.9(6) . . ?
C96 C97 C98 120.3(6) . . ?
C67 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
C65 C66 C67 123.3(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(8) . . ?
C25 C24 H24 119.1 . . ?
C25 C24 C23 121.8(7) . . ?
C23 C24 H24 119.1 . . ?
O12 C67 C66 124.0(6) . . ?
O12 C67 C68 116.7(6) . . ?
C66 C67 C68 119.3(6) . . ?
N1 C2 C1 116.5(6) . . ?
N1 C2 C3 121.4(7) . . ?
C3 C2 C1 122.0(6) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.9(8) . . ?
C98 C99 H99 121.6 . . ?
C100 C99 H99 121.6 . . ?
C100 C99 C98 116.9(8) . . ?
C75 C74 H74 119.6 . . ?
C79 C74 C75 120.7(8) . . ?
C79 C74 H74 119.6 . . ?
N4 C20 C21 114.1(6) . . ?
N4 C20 C19 122.0(6) . . ?
C19 C20 C21 123.9(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(7) . . ?
C80 C81 H81 117.5 . . ?
C80 C81 C82 124.9(6) . . ?
C82 C81 H81 117.5 . . ?
C98 C103 H103 119.3 . . ?
C98 C103 C102 121.4(8) . . ?
C102 C103 H103 119.3 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(7) . . ?
C26 C25 H25 120.4 . . ?
C39 C38 C37 123.1(7) . . ?
C43 C38 C39 118.4(7) . . ?
C43 C38 C37 118.5(6) . . ?
C17 C16 C15 123.4(7) . . ?
N4 C16 C17 121.4(7) . . ?
N4 C16 C15 115.2(6) . . ?
C97 C96 H96 118.0 . . ?
C95 C96 C97 124.1(6) . . ?
C95 C96 H96 118.0 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.3 . . ?
C79 C78 H78 119.9 . . ?
C79 C78 C77 120.1(7) . . ?
C77 C78 H78 119.9 . . ?
O13 C80 C81 124.7(6) . . ?
O13 C80 C79 117.6(6) . . ?
C81 C80 C79 117.7(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 H39 120.0 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(8) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
C52 C51 C50 123.6(6) . . ?
O1 C1 C2 110.7(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C6 C5 122.6(6) . . ?
N1 C6 C7 113.5(6) . . ?
C5 C6 C7 123.8(6) . . ?
C33 C34 C35 123.6(7) . . ?
C33 C34 C29 118.5(7) . . ?
C29 C34 C35 117.8(6) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.6(8) . . ?
C61 C62 H62 119.7 . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 121.1(8) . . ?
C94 C93 H93 119.5 . . ?
O14 C82 C81 123.4(6) . . ?
O14 C82 C83 115.2(6) . . ?
C81 C82 C83 121.4(6) . . ?
C53 C58 H58 119.5 . . ?
C53 C58 C57 120.9(8) . . ?
C57 C58 H58 119.5 . . ?
O8 C37 C38 114.9(6) . . ?
O8 C37 C36 124.0(7) . . ?
C36 C37 C38 121.1(6) . . ?
C94 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C90 C89 C94 120.5(8) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C28 C23 C22 121.8(6) . . ?
C24 C23 C28 119.5(6) . . ?
C24 C23 C22 118.6(6) . . ?
C84 C83 C82 121.4(4) . . ?
C84 C83 C88 120.0 . . ?
C88 C83 C82 118.6(5) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.9(9) . . ?
C72 C71 H71 119.6 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C11 C12 H12 119.9 . . ?
C63 C64 C59 119.1(6) . . ?
C63 C64 C65 122.6(7) . . ?
C59 C64 C65 118.1(6) . . ?
C99 C98 C97 121.2(7) . . ?
C103 C98 C97 118.4(7) . . ?
C103 C98 C99 120.3(7) . . ?
N6 C22 C23 124.5(6) . . ?
N6 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
O9 C50 C51 124.5(7) . . ?
O9 C50 C49 116.0(6) . . ?
C51 C50 C49 119.6(6) . . ?
O3 C14 C13 120.9(7) . . ?
O3 C14 C9 120.6(6) . . ?
C13 C14 C9 118.5(6) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 C93 120.3(8) . . ?
C91 C92 H92 119.9 . . ?
C64 C59 H59 119.4 . . ?
C60 C59 C64 121.1(7) . . ?
C60 C59 H59 119.4 . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C60 119.8(8) . . ?
C60 C61 H61 120.1 . . ?
C68 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C68 121.4(8) . . ?
C93 C94 C89 118.3(7) . . ?
C93 C94 C95 123.9(7) . . ?
C89 C94 C95 117.9(6) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.7(7) . . ?
C41 C40 H40 119.1 . . ?
C10 C9 C14 119.0(7) . . ?
C10 C9 C8 118.2(7) . . ?
C14 C9 C8 122.7(6) . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.5(8) . . ?
C77 C76 H76 119.3 . . ?
O15 C95 C96 124.2(6) . . ?
O15 C95 C94 116.6(6) . . ?
C96 C95 C94 119.1(6) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.5(9) . . ?
C55 C54 H54 119.2 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.9(7) . . ?
C26 C27 H27 119.6 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(8) . . ?
C49 C48 H48 119.7 . . ?
N3 C8 C9 124.4(7) . . ?
N3 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C43 C42 C41 118.5(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
O10 C52 C51 123.6(6) . . ?
O10 C52 C53 116.5(6) . . ?
C51 C52 C53 119.8(6) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(8) . . ?
C61 C60 H60 120.2 . . ?
O11 C65 C66 123.6(6) . . ?
O11 C65 C64 116.3(6) . . ?
C66 C65 C64 120.0(6) . . ?
C74 C79 C78 119.1(7) . . ?
C74 C79 C80 119.8(7) . . ?
C78 C79 C80 121.1(7) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 C71 119.6(9) . . ?
C69 C70 H70 120.2 . . ?
C40 C41 C42 119.4(8) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C10 C11 C12 118.6(7) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C78 C77 H77 120.3 . . ?
C76 C77 C78 119.4(8) . . ?
C76 C77 H77 120.3 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.8(7) . . ?
C42 C43 H43 119.1 . . ?
O7 C35 C34 115.2(6) . . ?
O7 C35 C36 123.8(7) . . ?
C36 C35 C34 121.0(6) . . ?
C73 C68 C67 119.0(6) . . ?
C69 C68 C67 124.1(7) . . ?
C69 C68 C73 116.9(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C92 C91 H91 120.2 . . ?
C92 C91 C90 119.6(8) . . ?
C90 C91 H91 120.2 . . ?
C71 C72 C73 118.6(9) . . ?
C71 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.7(8) . . ?
C48 C49 C50 123.9(7) . . ?
C48 C49 C44 118.7(7) . . ?
C44 C49 C50 117.4(7) . . ?
C58 C53 C52 118.6(7) . . ?
C54 C53 C58 117.3(7) . . ?
C54 C53 C52 124.1(8) . . ?
O4 C15 C16 110.6(6) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 120.9(9) . . ?
C30 C31 H31 119.5 . . ?
C37 C36 H36 118.3 . . ?
C35 C36 C37 123.4(6) . . ?
C35 C36 H36 118.3 . . ?
C70 C69 C68 122.5(8) . . ?
C70 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(9) . . ?
C31 C32 H32 119.5 . . ?
C56 C57 C58 120.1(8) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C103 C102 H102 121.0 . . ?
C101 C102 C103 117.9(8) . . ?
C101 C102 H102 121.0 . . ?
C99 C100 H100 118.6 . . ?
C101 C100 C99 122.7(8) . . ?
C101 C100 H100 118.6 . . ?
C45 C44 C49 120.6(8) . . ?
C45 C44 H44 119.7 . . ?
C49 C44 H44 119.7 . . ?
C89 C90 C91 120.2(9) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 H90 119.9 . . ?
C47 C46 H46 120.7 . . ?
C45 C46 C47 118.7(8) . . ?
C45 C46 H46 120.7 . . ?
C34 C29 H29 118.8 . . ?
C30 C29 C34 122.3(9) . . ?
C30 C29 H29 118.8 . . ?
C102 C101 H101 119.6 . . ?
C100 C101 C102 120.8(8) . . ?
C100 C101 H101 119.6 . . ?
C31 C30 H30 121.2 . . ?
C29 C30 C31 117.6(10) . . ?
C29 C30 H30 121.2 . . ?
C56 C55 C54 119.9(9) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?

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
Sm2 O6 C28 C23 60.6(7) . . . . ?
Sm2 O6 C28 C27 -121.8(6) . . . . ?
Sm2 O14 C82 C81 6.9(11) . . . . ?
Sm2 O14 C82 C83 -175.6(4) . . . . ?
Sm2 O13 C80 C81 -22.3(10) . . . . ?
Sm2 O13 C80 C79 159.6(5) . . . . ?
Sm2 O2 C7 N2 11.7(8) . . . . ?
Sm2 O2 C7 C6 -169.0(4) . . . . ?
Sm2 O3 C14 C13 -121.5(6) . . . . ?
Sm2 O3 C14 C9 56.7(7) . . . . ?
Sm2 O5 C21 N5 2.1(8) . . . . ?
Sm2 O5 C21 C20 179.5(4) . . . . ?
Sm2 N6 N5 C21 -2.2(6) . . . . ?
Sm2 N6 C22 C23 -9.6(9) . . . . ?
Sm2 N3 N2 C7 -3.9(6) . . . . ?
Sm2 N3 C8 C9 -14.3(9) . . . . ?
Sm1 O12 C67 C66 12.7(10) . . . . ?
Sm1 O12 C67 C68 -170.3(4) . . . . ?
Sm1 O6 C28 C23 -84.4(7) . . . . ?
Sm1 O6 C28 C27 93.2(7) . . . . ?
Sm1 O16 C97 C96 -17.1(11) . . . . ?
Sm1 O16 C97 C98 160.6(5) . . . . ?
Sm1 O2 C7 N2 -147.9(5) . . . . ?
Sm1 O2 C7 C6 31.4(7) . . . . ?
Sm1 O1 C1 C2 19.2(9) . . . . ?
Sm1 O11 C65 C66 1.2(10) . . . . ?
Sm1 O11 C65 C64 -177.8(4) . . . . ?
Sm1 O15 C95 C96 20.4(11) . . . . ?
Sm1 O15 C95 C94 -162.8(4) . . . . ?
Sm1 N1 C2 C1 -9.2(8) . . . . ?
Sm1 N1 C2 C3 169.8(5) . . . . ?
Sm1 N1 C6 C5 -171.9(5) . . . . ?
Sm1 N1 C6 C7 3.9(6) . . . . ?
Sm3 O9 C50 C51 1.0(12) . . . . ?
Sm3 O9 C50 C49 -178.8(5) . . . . ?
Sm3 O3 C14 C13 87.3(7) . . . . ?
Sm3 O3 C14 C9 -94.5(6) . . . . ?
Sm3 O5 C21 N5 -146.6(5) . . . . ?
Sm3 O5 C21 C20 30.8(6) . . . . ?
Sm3 O4 C15 C16 27.2(9) . . . . ?
Sm3 O10 C52 C51 -1.9(11) . . . . ?
Sm3 O10 C52 C53 180.0(4) . . . . ?
Sm3 O8 C37 C38 -166.5(4) . . . . ?
Sm3 O8 C37 C36 12.5(10) . . . . ?
Sm3 O7 C35 C34 154.5(5) . . . . ?
Sm3 O7 C35 C36 -26.0(10) . . . . ?
Sm3 N4 C20 C21 -10.0(7) . . . . ?
Sm3 N4 C20 C19 169.8(5) . . . . ?
Sm3 N4 C16 C17 -168.2(5) . . . . ?
Sm3 N4 C16 C15 11.8(8) . . . . ?
O12 C67 C68 C73 -22.5(9) . . . . ?
O12 C67 C68 C69 159.5(6) . . . . ?
O6 C28 C23 C24 173.7(6) . . . . ?
O6 C28 C23 C22 -3.0(10) . . . . ?
O6 C28 C27 C26 -175.3(7) . . . . ?
O14 C82 C83 C84 -174.6(5) . . . . ?
O14 C82 C83 C88 6.8(8) . . . . ?
O9 C50 C49 C48 -156.2(7) . . . . ?
O9 C50 C49 C44 23.7(9) . . . . ?
O16 C97 C96 C95 -4.4(12) . . . . ?
O16 C97 C98 C99 153.5(7) . . . . ?
O16 C97 C98 C103 -23.1(11) . . . . ?
O13 C80 C79 C74 44.4(10) . . . . ?
O13 C80 C79 C78 -134.8(7) . . . . ?
O2 C7 C6 N1 -21.9(8) . . . . ?
O2 C7 C6 C5 153.8(6) . . . . ?
O3 C14 C9 C10 179.6(7) . . . . ?
O3 C14 C9 C8 2.9(10) . . . . ?
O5 C21 C20 N4 -12.1(8) . . . . ?
O5 C21 C20 C19 168.1(6) . . . . ?
O10 C52 C53 C58 0.6(10) . . . . ?
O10 C52 C53 C54 179.9(9) . . . . ?
O8 C37 C36 C35 3.3(11) . . . . ?
O7 C35 C36 C37 2.7(11) . . . . ?
N6 N5 C21 O5 0.2(8) . . . . ?
N6 N5 C21 C20 -177.1(5) . . . . ?
N5 N6 C22 C23 -178.2(6) . . . . ?
N5 C21 C20 N4 165.5(5) . . . . ?
N5 C21 C20 C19 -14.3(9) . . . . ?
N1 C2 C1 O1 -5.5(9) . . . . ?
N1 C2 C3 C4 1.6(10) . . . . ?
N3 N2 C7 O2 -4.2(8) . . . . ?
N3 N2 C7 C6 176.5(5) . . . . ?
C17 C16 C15 O4 156.4(7) . . . . ?
N2 N3 C8 C9 177.9(6) . . . . ?
N2 C7 C6 N1 157.5(6) . . . . ?
N2 C7 C6 C5 -26.8(9) . . . . ?
N4 C16 C15 O4 -23.7(9) . . . . ?
C28 C23 C22 N6 -22.7(10) . . . . ?
C28 C27 C26 C25 -0.9(13) . . . . ?
C5 C4 C3 C2 0.0(11) . . . . ?
C10 C9 C8 N3 160.3(7) . . . . ?
C75 C74 C79 C78 -0.3(12) . . . . ?
C75 C74 C79 C80 -179.5(7) . . . . ?
C75 C76 C77 C78 -0.6(15) . . . . ?
C33 C34 C35 O7 163.0(7) . . . . ?
C33 C34 C35 C36 -16.6(10) . . . . ?
C33 C34 C29 C30 -0.2(13) . . . . ?
C97 C96 C95 O15 2.1(12) . . . . ?
C97 C96 C95 C94 -174.6(7) . . . . ?
C66 C67 C68 C73 154.7(7) . . . . ?
C66 C67 C68 C69 -23.3(10) . . . . ?
C24 C25 C26 C27 0.9(14) . . . . ?
C24 C23 C22 N6 160.6(6) . . . . ?
C67 C66 C65 O11 -8.1(10) . . . . ?
C67 C66 C65 C64 170.9(6) . . . . ?
C67 C68 C69 C70 177.8(7) . . . . ?
C2 N1 C6 C5 -0.3(9) . . . . ?
C2 N1 C6 C7 175.5(5) . . . . ?
C63 C62 C61 C60 -1.5(14) . . . . ?
C63 C64 C59 C60 0.5(10) . . . . ?
C63 C64 C65 O11 162.4(6) . . . . ?
C63 C64 C65 C66 -16.6(10) . . . . ?
C99 C100 C101 C102 -0.2(15) . . . . ?
C74 C75 C76 C77 -0.5(15) . . . . ?
C20 N4 C16 C17 1.1(10) . . . . ?
C20 N4 C16 C15 -178.8(6) . . . . ?
C20 C19 C18 C17 -0.9(11) . . . . ?
C13 C12 C11 C10 2.9(13) . . . . ?
C13 C14 C9 C10 -2.2(10) . . . . ?
C13 C14 C9 C8 -178.8(7) . . . . ?
C81 C80 C79 C74 -133.9(8) . . . . ?
C81 C80 C79 C78 46.9(10) . . . . ?
C81 C82 C83 C84 3.0(9) . . . . ?
C81 C82 C83 C88 -175.6(6) . . . . ?
C103 C102 C101 C100 0.5(14) . . . . ?
C25 C24 C23 C28 4.2(11) . . . . ?
C25 C24 C23 C22 -179.0(7) . . . . ?
C38 C39 C40 C41 1.6(12) . . . . ?
C38 C37 C36 C35 -177.8(6) . . . . ?
C16 C17 C18 C19 1.8(12) . . . . ?
C16 N4 C20 C21 -180.0(5) . . . . ?
C16 N4 C20 C19 -0.2(9) . . . . ?
C96 C97 C98 C99 -28.7(11) . . . . ?
C96 C97 C98 C103 154.7(8) . . . . ?
C4 C5 C6 N1 1.8(10) . . . . ?
C4 C5 C6 C7 -173.5(6) . . . . ?
C80 C81 C82 O14 10.2(12) . . . . ?
C80 C81 C82 C83 -167.1(7) . . . . ?
C39 C38 C37 O8 -143.0(7) . . . . ?
C39 C38 C37 C36 38.0(10) . . . . ?
C39 C38 C43 C42 -1.1(11) . . . . ?
C39 C40 C41 C42 0.8(13) . . . . ?
C51 C50 C49 C48 24.0(11) . . . . ?
C51 C50 C49 C44 -156.1(7) . . . . ?
C51 C52 C53 C58 -177.6(7) . . . . ?
C51 C52 C53 C54 1.7(12) . . . . ?
C1 C2 C3 C4 -179.5(7) . . . . ?
C6 N1 C2 C1 179.6(6) . . . . ?
C6 N1 C2 C3 -1.4(9) . . . . ?
C6 C5 C4 C3 -1.6(11) . . . . ?
C34 C33 C32 C31 -1.8(13) . . . . ?
C34 C35 C36 C37 -177.7(6) . . . . ?
C34 C29 C30 C31 -1.4(14) . . . . ?
C62 C63 C64 C59 0.2(11) . . . . ?
C62 C63 C64 C65 -173.7(7) . . . . ?
C62 C61 C60 C59 2.2(13) . . . . ?
C93 C92 C91 C90 -0.3(15) . . . . ?
C93 C94 C95 O15 -155.6(7) . . . . ?
C93 C94 C95 C96 21.3(11) . . . . ?
C82 C81 C80 O13 -2.3(12) . . . . ?
C82 C81 C80 C79 175.8(7) . . . . ?
C82 C83 C84 C85 -178.6(6) . . . . ?
C82 C83 C88 C87 178.6(6) . . . . ?
C37 C38 C39 C40 176.5(7) . . . . ?
C37 C38 C43 C42 -179.2(7) . . . . ?
C89 C94 C95 O15 25.1(10) . . . . ?
C89 C94 C95 C96 -158.0(7) . . . . ?
C47 C48 C49 C50 -179.5(7) . . . . ?
C47 C48 C49 C44 0.5(12) . . . . ?
C18 C17 C16 N4 -2.0(12) . . . . ?
C18 C17 C16 C15 177.9(8) . . . . ?
C18 C19 C20 N4 0.1(10) . . . . ?
C18 C19 C20 C21 179.8(6) . . . . ?
C23 C28 C27 C26 2.4(11) . . . . ?
C23 C24 C25 C26 -2.6(13) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C71 C70 C69 C68 -1.7(13) . . . . ?
C12 C13 C14 O3 179.5(7) . . . . ?
C12 C13 C14 C9 1.3(11) . . . . ?
C64 C63 C62 C61 0.3(13) . . . . ?
C64 C59 C60 C61 -1.7(11) . . . . ?
C98 C97 C96 C95 178.0(7) . . . . ?
C98 C99 C100 C101 0.8(14) . . . . ?
C98 C103 C102 C101 -1.5(13) . . . . ?
C22 N6 N5 C21 167.5(5) . . . . ?
C50 C51 C52 O10 1.5(12) . . . . ?
C50 C51 C52 C53 179.6(7) . . . . ?
C50 C49 C44 C45 179.4(7) . . . . ?
C14 C13 C12 C11 -1.6(12) . . . . ?
C14 C9 C8 N3 -23.0(11) . . . . ?
C92 C93 C94 C89 -1.3(12) . . . . ?
C92 C93 C94 C95 179.4(8) . . . . ?
C92 C91 C90 C89 -0.8(16) . . . . ?
C59 C64 C65 O11 -11.5(9) . . . . ?
C59 C64 C65 C66 169.4(6) . . . . ?
C73 C68 C69 C70 -0.2(11) . . . . ?
C94 C93 C92 C91 1.4(14) . . . . ?
C94 C89 C90 C91 0.9(15) . . . . ?
C9 C10 C11 C12 -4.0(14) . . . . ?
C76 C75 C74 C79 0.9(14) . . . . ?
C27 C28 C23 C24 -4.0(10) . . . . ?
C27 C28 C23 C22 179.3(6) . . . . ?
C48 C47 C46 C45 -1.3(13) . . . . ?
C48 C49 C44 C45 -0.7(11) . . . . ?
C8 N3 N2 C7 164.8(6) . . . . ?
C52 C51 C50 O9 -1.1(12) . . . . ?
C52 C51 C50 C49 178.7(7) . . . . ?
C65 C66 C67 O12 1.6(10) . . . . ?
C65 C66 C67 C68 -175.4(6) . . . . ?
C65 C64 C59 C60 174.7(6) . . . . ?
C79 C78 C77 C76 1.2(13) . . . . ?
C70 C71 C72 C73 0.0(14) . . . . ?
C41 C42 C43 C38 3.4(12) . . . . ?
C11 C10 C9 C14 3.6(13) . . . . ?
C11 C10 C9 C8 -179.6(8) . . . . ?
C77 C78 C79 C74 -0.7(12) . . . . ?
C77 C78 C79 C80 178.5(7) . . . . ?
C43 C38 C39 C40 -1.4(11) . . . . ?
C43 C38 C37 O8 34.9(9) . . . . ?
C43 C38 C37 C36 -144.1(7) . . . . ?
C43 C42 C41 C40 -3.3(12) . . . . ?
C35 C34 C29 C30 -179.6(8) . . . . ?
C68 C73 C72 C71 -2.0(13) . . . . ?
C3 C2 C1 O1 175.5(6) . . . . ?
C72 C71 C70 C69 1.8(14) . . . . ?
C72 C73 C68 C67 -176.0(7) . . . . ?
C72 C73 C68 C69 2.1(11) . . . . ?
C53 C58 C57 C56 1.6(13) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C32 C33 C34 C35 -178.9(7) . . . . ?
C32 C33 C34 C29 1.7(11) . . . . ?
C32 C31 C30 C29 1.3(14) . . . . ?
C57 C56 C55 C54 0.4(19) . . . . ?
C57 C58 C53 C54 -0.2(13) . . . . ?
C57 C58 C53 C52 179.1(7) . . . . ?
C102 C103 C98 C97 178.8(7) . . . . ?
C102 C103 C98 C99 2.2(13) . . . . ?
C100 C99 C98 C97 -178.3(8) . . . . ?
C100 C99 C98 C103 -1.8(12) . . . . ?
C44 C45 C46 C47 1.2(13) . . . . ?
C90 C89 C94 C93 0.2(13) . . . . ?
C90 C89 C94 C95 179.6(8) . . . . ?
C46 C47 C48 C49 0.5(13) . . . . ?
C46 C45 C44 C49 -0.2(13) . . . . ?
C29 C34 C35 O7 -17.7(9) . . . . ?
C29 C34 C35 C36 162.8(7) . . . . ?
C30 C31 C32 C33 0.2(14) . . . . ?
C55 C56 C57 C58 -1.7(15) . . . . ?
C55 C54 C53 C58 -1.1(17) . . . . ?
C55 C54 C53 C52 179.6(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_6
_database_code_depnum_ccdc_archive 'CCDC 1948754'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H78 Ho3 N6 O16, 2[CH4O], 3[CH2Cl2]'
_chemical_formula_sum            'C108 H92 Ho3 N6 O18 Cl6'
_chemical_formula_weight         2469.46
_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'
Ho Ho -0.2175 4.6783 '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                   25.3968(15)
_cell_length_b                   17.4468(9)
_cell_length_c                   23.7526(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.6138(19)
_cell_angle_gamma                90
_cell_volume                     10184.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.7915.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108028
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14641
_reflns_number_total             20926
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 642 electrons were
found in a volume of 2012Å^3 in 2 voids per unit cell.
This is consistent with the presence of 2[CH4O] and 3[CH2Cl2] per Formula Unit
which account for 648 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         20926
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+20.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1329
_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
2. Uiso/Uaniso restraints and constraints
C79 \\sim C74 \\sim C75: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C66(H66A,H66B), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C78(H78), C77(H77), C76(H76), C75(H75), C74(H74), N2(H2), C10(H10), N5(H5),
 C46(H46), C17(H17), C43(H43), C81(H81), C70(H70), C92(H92), C51(H51),
 C103(H103), C47(H47), C4(H4), C36(H36), C93(H93), C69(H69), C5(H5A), C31(H31),
 C99(H99), C84(H84), C59(H59), C72(H72), C25(H25), C44(H44), C86(H86), C48(H48),
  C12(H12), C88(H88), C29(H29), C39(H39), C22(H22), C87(H87), C32(H32),
 C13(H13), C24(H24), C45(H45), C40(H40), C102(H102), C85(H85), C54(H54), C3(H3),
  C101(H101), C33(H33), C18(H18), C63(H63), C19(H19), C57(H57), C73(H73),
 C27(H27), C71(H71), C26(H26), C96(H96), C8(H8), C100(H100), C41(H41), C30(H30),
  C60(H60), C90(H90), C61(H61), C58(H58), C42(H42), C11(H11), C62(H62),
 C55(H55), C56(H56), C89(H89), C91(H91)
3.c Fitted hexagon refined as free rotating group:
 C79(C78,C77,C76,C75,C74)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ho2 Ho 0.23504(2) 0.47769(2) 0.23518(2) 0.02096(7) Uani 1 1 d . . . . .
Ho1 Ho 0.16667(2) 0.44798(2) 0.35890(2) 0.02377(8) Uani 1 1 d . . . . .
Ho3 Ho 0.33190(2) 0.36181(2) 0.16906(2) 0.02517(8) Uani 1 1 d . . . . .
O2 O 0.24569(17) 0.4355(2) 0.32791(17) 0.0273(9) Uani 1 1 d . . . . .
O5 O 0.25883(17) 0.3582(2) 0.21169(18) 0.0290(9) Uani 1 1 d . . . . .
O10 O 0.07942(18) 0.4098(2) 0.3213(2) 0.0351(10) Uani 1 1 d . . . . .
O4 O 0.3805(2) 0.2569(3) 0.1394(2) 0.0450(12) Uani 1 1 d . . . . .
O15 O 0.25519(19) 0.3514(2) 0.09472(18) 0.0345(10) Uani 1 1 d . . . . .
O7 O 0.22220(19) 0.5474(2) 0.4032(2) 0.0365(11) Uani 1 1 d . . . . .
O13 O 0.24409(18) 0.6061(2) 0.23905(18) 0.0331(10) Uani 1 1 d . . . . .
O3 O 0.30391(18) 0.4833(2) 0.18479(18) 0.0284(9) Uani 1 1 d . . . . .
O14 O 0.18482(18) 0.5181(2) 0.14773(18) 0.0321(10) Uani 1 1 d . . . . .
O1 O 0.1448(2) 0.4036(3) 0.4452(2) 0.0485(13) Uani 1 1 d . . . . .
O12 O 0.41531(19) 0.4148(3) 0.19564(19) 0.0377(11) Uani 1 1 d . . . . .
O11 O 0.37245(19) 0.3176(3) 0.26009(18) 0.0365(11) Uani 1 1 d . . . . .
O9 O 0.16962(18) 0.3228(2) 0.33470(19) 0.0334(10) Uani 1 1 d . . . . .
O8 O 0.1127(2) 0.5406(3) 0.3794(2) 0.0401(11) Uani 1 1 d . . . . .
O16 O 0.35219(19) 0.4050(3) 0.08734(18) 0.0402(11) Uani 1 1 d . . . . .
C79 C 0.2520(3) 0.7377(2) 0.2232(2) 0.0412(17) Uani 1 1 d . U . . .
C78 C 0.2523(3) 0.7988(3) 0.18574(18) 0.101(4) Uani 1 1 d G U . . .
H78 H 0.241391 0.791150 0.144842 0.121 Uiso 1 1 calc R . . . .
C77 C 0.2684(3) 0.8711(3) 0.2081(3) 0.104(4) Uani 1 1 d G U . . .
H77 H 0.268644 0.912851 0.182515 0.125 Uiso 1 1 calc R . . . .
C76 C 0.2843(3) 0.8823(2) 0.2680(3) 0.063(2) Uani 1 1 d G . . . .
H76 H 0.295411 0.931674 0.283262 0.076 Uiso 1 1 calc R . . . .
C75 C 0.2841(3) 0.8212(3) 0.30543(19) 0.104(3) Uani 1 1 d G U . . .
H75 H 0.294927 0.828797 0.346336 0.125 Uiso 1 1 calc R . . . .
C74 C 0.2679(3) 0.7489(3) 0.2831(2) 0.086(3) Uani 1 1 d G U . . .
H74 H 0.267675 0.707096 0.308664 0.104 Uiso 1 1 calc R . . . .
N3 N 0.3289(2) 0.4880(3) 0.3028(2) 0.0329(12) Uani 1 1 d . . . . .
N6 N 0.1592(2) 0.3831(3) 0.2076(2) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.3176(3) 0.1685(4) 0.1614(3) 0.0406(17) Uani 1 1 d . . . . .
N2 N 0.3381(2) 0.4536(3) 0.3581(2) 0.0309(12) Uani 1 1 d . . . . .
H2 H 0.369799 0.450307 0.383776 0.037 Uiso 1 1 calc R . . . .
N1 N 0.2420(3) 0.3887(3) 0.4315(2) 0.0348(13) Uani 1 1 d . . . . .
C10 C 0.4005(3) 0.6352(4) 0.2453(4) 0.0491(19) Uani 1 1 d . . . . .
H10 H 0.422304 0.651726 0.281884 0.059 Uiso 1 1 calc R . . . .
N5 N 0.1722(2) 0.3077(3) 0.1959(2) 0.0301(12) Uani 1 1 d . . . . .
H5 H 0.148869 0.269531 0.187826 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2227(3) 0.3024(3) 0.1986(2) 0.0272(13) Uani 1 1 d . . . . .
C46 C 0.2107(4) 0.0489(5) 0.3175(4) 0.060(2) Uani 1 1 d . . . . .
H46 H 0.227506 -0.000132 0.320352 0.072 Uiso 1 1 calc R . . . .
N4 N 0.2940(3) 0.2321(3) 0.1754(2) 0.0381(14) Uani 1 1 d . . . . .
C80 C 0.2357(3) 0.6587(3) 0.2017(3) 0.0318(14) Uani 1 1 d . . . . .
C17 C 0.2905(4) 0.0982(4) 0.1558(3) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.307599 0.053459 0.146109 0.062 Uiso 1 1 calc R . . . .
C7 C 0.2924(3) 0.4275(4) 0.3652(3) 0.0295(14) Uani 1 1 d . . . . .
C43 C 0.0148(3) 0.6157(5) 0.3519(4) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.016612 0.568846 0.332077 0.062 Uiso 1 1 calc R . . . .
C81 C 0.2105(3) 0.6477(4) 0.1428(3) 0.0414(17) Uani 1 1 d . . . . .
H81 H 0.209382 0.689773 0.117212 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1130(3) 0.5278(4) 0.2367(3) 0.0281(13) Uani 1 1 d . . . . .
C2 C 0.2338(3) 0.3502(4) 0.4770(3) 0.0397(17) Uani 1 1 d . . . . .
C52 C 0.0550(3) 0.3501(4) 0.2973(3) 0.0367(16) Uani 1 1 d . . . . .
C70 C 0.5998(3) 0.4883(6) 0.2510(4) 0.064(3) Uani 1 1 d . . . . .
H70 H 0.636427 0.475268 0.269483 0.077 Uiso 1 1 calc R . . . .
C92 C 0.1048(3) 0.3336(5) -0.0663(3) 0.055(2) Uani 1 1 d . . . . .
H92 H 0.091591 0.321424 -0.106396 0.066 Uiso 1 1 calc R . . . .
C95 C 0.2380(3) 0.3788(4) 0.0437(3) 0.0347(15) Uani 1 1 d . . . . .
C51 C 0.0811(3) 0.2810(4) 0.2899(3) 0.0366(16) Uani 1 1 d . . . . .
H51 H 0.059917 0.240401 0.269064 0.044 Uiso 1 1 calc R . . . .
C103 C 0.3424(4) 0.4966(4) -0.0519(3) 0.050(2) Uani 1 1 d . . . . .
H103 H 0.307201 0.482339 -0.074212 0.060 Uiso 1 1 calc R . . . .
C67 C 0.4572(3) 0.4117(4) 0.2373(3) 0.0359(15) Uani 1 1 d . . . . .
C47 C 0.1557(4) 0.0548(4) 0.3042(4) 0.058(2) Uani 1 1 d . . . . .
H47 H 0.134070 0.009663 0.297265 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3259(3) 0.3048(4) 0.5006(3) 0.0489(19) Uani 1 1 d . . . . .
H4 H 0.354470 0.275017 0.524095 0.059 Uiso 1 1 calc R . . . .
C36 C 0.1643(3) 0.6538(4) 0.3996(3) 0.0399(16) Uani 1 1 d . . . . .
H36 H 0.162638 0.708117 0.401766 0.048 Uiso 1 1 calc R . . . .
C93 C 0.1598(3) 0.3514(4) -0.0434(3) 0.0461(19) Uani 1 1 d . . . . .
H93 H 0.183583 0.354679 -0.068395 0.055 Uiso 1 1 calc R . . . .
C69 C 0.5581(3) 0.4427(5) 0.2607(4) 0.053(2) Uani 1 1 d . . . . .
H69 H 0.566041 0.400990 0.287261 0.063 Uiso 1 1 calc R . . . .
C98 C 0.3589(3) 0.4771(4) 0.0070(3) 0.0370(16) Uani 1 1 d . . . . .
C5 C 0.3350(3) 0.3469(4) 0.4538(3) 0.0433(18) Uani 1 1 d . . . . .
H5A H 0.369749 0.347724 0.445662 0.052 Uiso 1 1 calc R . . . .
C94 C 0.1795(3) 0.3644(4) 0.0161(3) 0.0350(15) Uani 1 1 d . . . . .
C65 C 0.4176(3) 0.3231(4) 0.2967(3) 0.0335(15) Uani 1 1 d . . . . .
C82 C 0.1867(3) 0.5788(4) 0.1191(3) 0.0324(14) Uani 1 1 d . . . . .
C31 C 0.3609(4) 0.7546(5) 0.4563(4) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.393081 0.784757 0.465780 0.080 Uiso 1 1 calc R . . . .
C14 C 0.3354(3) 0.5445(3) 0.1870(3) 0.0307(14) Uani 1 1 d . . . . .
C99 C 0.4115(4) 0.5002(5) 0.0376(4) 0.053(2) Uani 1 1 d . . . . .
H99 H 0.424314 0.486484 0.077381 0.064 Uiso 1 1 calc R . . . .
C9 C 0.3672(3) 0.5719(4) 0.2432(3) 0.0418(17) Uani 1 1 d . . . . .
C6 C 0.2915(3) 0.3872(3) 0.4197(3) 0.0318(14) Uani 1 1 d . . . . .
C97 C 0.3261(3) 0.4318(4) 0.0385(3) 0.0361(15) Uani 1 1 d . . . . .
C84 C 0.1072(3) 0.5463(5) 0.0368(3) 0.053(2) Uani 1 1 d . . . . .
H84 H 0.089852 0.525878 0.064602 0.064 Uiso 1 1 calc R . . . .
C59 C 0.3825(3) 0.2324(4) 0.3574(3) 0.0459(19) Uani 1 1 d . . . . .
H59 H 0.350120 0.230439 0.326881 0.055 Uiso 1 1 calc R . . . .
C64 C 0.4243(3) 0.2783(4) 0.3517(3) 0.0365(15) Uani 1 1 d . . . . .
C72 C 0.5372(4) 0.5681(5) 0.1867(4) 0.057(2) Uani 1 1 d . . . . .
H72 H 0.529662 0.611045 0.161356 0.068 Uiso 1 1 calc R . . . .
C20 C 0.2441(3) 0.2265(4) 0.1840(3) 0.0336(15) Uani 1 1 d . . . . .
C25 C 0.0087(3) 0.5576(5) 0.1653(4) 0.059(2) Uani 1 1 d . . . . .
H25 H -0.026683 0.567736 0.141396 0.071 Uiso 1 1 calc R . . . .
C83 C 0.1582(3) 0.5775(4) 0.0552(3) 0.0382(16) Uani 1 1 d . . . . .
C44 C 0.2180(3) 0.1857(4) 0.3240(3) 0.0412(17) Uani 1 1 d . . . . .
H44 H 0.239933 0.230539 0.331450 0.049 Uiso 1 1 calc R . . . .
C86 C 0.1066(4) 0.5720(5) -0.0632(3) 0.063(3) Uani 1 1 d . . . . .
H86 H 0.089046 0.570019 -0.103552 0.076 Uiso 1 1 calc R . . . .
C23 C 0.0843(3) 0.4712(4) 0.1973(3) 0.0342(15) Uani 1 1 d . . . . .
C48 C 0.1304(4) 0.1261(4) 0.3004(3) 0.049(2) Uani 1 1 d . . . . .
H48 H 0.091803 0.129447 0.291266 0.059 Uiso 1 1 calc R . . . .
C53 C -0.0063(3) 0.3552(4) 0.2783(3) 0.0436(18) Uani 1 1 d . . . . .
C12 C 0.3715(4) 0.6491(4) 0.1414(3) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.372479 0.675659 0.106790 0.060 Uiso 1 1 calc R . . . .
C34 C 0.2658(3) 0.6679(4) 0.4263(3) 0.0364(16) Uani 1 1 d . . . . .
C68 C 0.5048(3) 0.4588(4) 0.2312(3) 0.0403(16) Uani 1 1 d . . . . .
C88 C 0.1840(3) 0.6059(4) 0.0151(3) 0.0474(19) Uani 1 1 d . . . . .
H88 H 0.219206 0.627940 0.027854 0.057 Uiso 1 1 calc R . . . .
C29 C 0.3128(3) 0.6415(4) 0.4135(4) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.312862 0.593541 0.394497 0.060 Uiso 1 1 calc R . . . .
C39 C 0.0595(3) 0.7181(4) 0.4154(4) 0.056(2) Uani 1 1 d . . . . .
H39 H 0.091428 0.740861 0.439161 0.067 Uiso 1 1 calc R . . . .
C22 C 0.1079(3) 0.3971(4) 0.1919(3) 0.0341(15) Uani 1 1 d . . . . .
H22 H 0.084049 0.356298 0.175833 0.041 Uiso 1 1 calc R . . . .
C87 C 0.1586(4) 0.6027(5) -0.0443(3) 0.056(2) Uani 1 1 d . . . . .
H87 H 0.176859 0.621424 -0.071794 0.067 Uiso 1 1 calc R . . . .
C49 C 0.1616(3) 0.1917(4) 0.3101(3) 0.0347(15) Uani 1 1 d . . . . .
C32 C 0.3135(4) 0.7797(4) 0.4704(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.314141 0.826350 0.491170 0.072 Uiso 1 1 calc R . . . .
C37 C 0.1155(3) 0.6116(4) 0.3878(3) 0.0369(16) Uani 1 1 d . . . . .
C15 C 0.3729(4) 0.1784(4) 0.1545(3) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.399712 0.165001 0.191322 0.064 Uiso 1 1 calc R . . . .
H15B H 0.378832 0.143878 0.123596 0.064 Uiso 1 1 calc R . . . .
C13 C 0.3394(3) 0.5855(4) 0.1385(3) 0.0429(18) Uani 1 1 d . . . . .
H13 H 0.318817 0.568751 0.101403 0.052 Uiso 1 1 calc R . . . .
C66 C 0.4609(3) 0.3687(4) 0.2885(3) 0.0433(18) Uani 1 1 d . . . . .
H66A H 0.492743 0.334381 0.292887 0.052 Uiso 1 1 calc R . . . .
H66B H 0.469924 0.405279 0.321364 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0321(3) 0.4870(4) 0.1645(3) 0.0417(17) Uani 1 1 d . . . . .
H24 H 0.011916 0.447707 0.140792 0.050 Uiso 1 1 calc R . . . .
C45 C 0.2421(4) 0.1143(4) 0.3268(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.280606 0.110241 0.335246 0.060 Uiso 1 1 calc R . . . .
C35 C 0.2148(3) 0.6188(4) 0.4082(3) 0.0378(16) Uani 1 1 d . . . . .
C40 C 0.0081(4) 0.7507(5) 0.4109(5) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.005800 0.797971 0.429916 0.094 Uiso 1 1 calc R . . . .
C102 C 0.3769(4) 0.5365(5) -0.0781(4) 0.059(2) Uani 1 1 d . . . . .
H102 H 0.365405 0.548041 -0.118422 0.071 Uiso 1 1 calc R . . . .
C85 C 0.0804(4) 0.5441(5) -0.0223(4) 0.066(3) Uani 1 1 d . . . . .
H85 H 0.044667 0.523817 -0.034589 0.079 Uiso 1 1 calc R . . . .
C54 C -0.0371(3) 0.3093(4) 0.2347(4) 0.056(2) Uani 1 1 d . . . . .
H54 H -0.019712 0.274334 0.214539 0.067 Uiso 1 1 calc R . . . .
C1 C 0.1792(3) 0.3555(5) 0.4878(3) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.162992 0.303632 0.486200 0.061 Uiso 1 1 calc R . . . .
H1B H 0.182163 0.376726 0.527146 0.061 Uiso 1 1 calc R . . . .
C3 C 0.2762(4) 0.3063(4) 0.5127(3) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.270037 0.278170 0.544749 0.057 Uiso 1 1 calc R . . . .
C101 C 0.4271(4) 0.5594(5) -0.0468(4) 0.063(2) Uani 1 1 d . . . . .
H101 H 0.450048 0.587514 -0.065372 0.076 Uiso 1 1 calc R . . . .
C33 C 0.2659(3) 0.7379(4) 0.4546(3) 0.0474(19) Uani 1 1 d . . . . .
H33 H 0.233591 0.756682 0.463030 0.057 Uiso 1 1 calc R . . . .
C18 C 0.2392(4) 0.0938(4) 0.1642(4) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.220271 0.046323 0.159933 0.066 Uiso 1 1 calc R . . . .
C63 C 0.4712(4) 0.2784(6) 0.3966(3) 0.070(3) Uani 1 1 d . . . . .
H63 H 0.501617 0.308131 0.393296 0.084 Uiso 1 1 calc R . . . .
C38 C 0.0625(3) 0.6509(4) 0.3836(3) 0.0463(18) Uani 1 1 d . . . . .
C19 C 0.2154(3) 0.1591(4) 0.1789(3) 0.0439(18) Uani 1 1 d . . . . .
H19 H 0.179992 0.157648 0.185452 0.053 Uiso 1 1 calc R . . . .
C57 C -0.0891(4) 0.4067(6) 0.2951(6) 0.084(3) Uani 1 1 d . . . . .
H57 H -0.106827 0.439546 0.316370 0.101 Uiso 1 1 calc R . . . .
C73 C 0.4949(3) 0.5223(4) 0.1943(3) 0.0444(18) Uani 1 1 d . . . . .
H73 H 0.458562 0.534274 0.174111 0.053 Uiso 1 1 calc R . . . .
C27 C 0.0885(3) 0.5992(4) 0.2369(3) 0.0418(17) Uani 1 1 d . . . . .
H27 H 0.107413 0.638356 0.261771 0.050 Uiso 1 1 calc R . . . .
C71 C 0.5898(4) 0.5514(5) 0.2156(4) 0.058(2) Uani 1 1 d . . . . .
H71 H 0.618890 0.583143 0.211221 0.070 Uiso 1 1 calc R . . . .
C50 C 0.1371(3) 0.2700(3) 0.3123(3) 0.0316(14) Uani 1 1 d . . . . .
C26 C 0.0375(4) 0.6145(5) 0.2018(4) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.021916 0.663848 0.202331 0.071 Uiso 1 1 calc R . . . .
C96 C 0.2704(3) 0.4197(4) 0.0151(3) 0.0371(16) Uani 1 1 d . . . . .
H96 H 0.253927 0.440467 -0.022191 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3679(3) 0.5324(4) 0.2962(3) 0.0373(16) Uani 1 1 d . . . . .
H8 H 0.398606 0.539019 0.328276 0.045 Uiso 1 1 calc R . . . .
C100 C 0.4448(4) 0.5420(5) 0.0118(4) 0.057(2) Uani 1 1 d . . . . .
H100 H 0.479510 0.558665 0.033789 0.068 Uiso 1 1 calc R . . . .
C41 C -0.0382(4) 0.7168(5) 0.3803(5) 0.067(3) Uani 1 1 d . . . . .
H41 H -0.072594 0.738640 0.379974 0.080 Uiso 1 1 calc R . . . .
C30 C 0.3601(3) 0.6854(5) 0.4286(4) 0.064(3) Uani 1 1 d . . . . .
H30 H 0.392213 0.667215 0.419502 0.077 Uiso 1 1 calc R . . . .
C60 C 0.3866(4) 0.1883(4) 0.4074(3) 0.053(2) Uani 1 1 d . . . . .
H60 H 0.357026 0.156777 0.410672 0.063 Uiso 1 1 calc R . . . .
C90 C 0.0892(4) 0.3511(7) 0.0287(4) 0.083(4) Uani 1 1 d . . . . .
H90 H 0.064721 0.353725 0.053038 0.100 Uiso 1 1 calc R . . . .
C61 C 0.4327(4) 0.1903(5) 0.4512(4) 0.064(3) Uani 1 1 d . . . . .
H61 H 0.435373 0.159736 0.484896 0.077 Uiso 1 1 calc R . . . .
C58 C -0.0326(4) 0.4044(5) 0.3079(4) 0.063(2) Uani 1 1 d . . . . .
H58 H -0.011811 0.436896 0.337357 0.075 Uiso 1 1 calc R . . . .
O6 O 0.16107(18) 0.5113(2) 0.27255(17) 0.0291(10) Uani 1 1 d . . . . .
C42 C -0.0353(3) 0.6495(5) 0.3493(4) 0.056(2) Uani 1 1 d . . . . .
H42 H -0.067627 0.626754 0.326329 0.067 Uiso 1 1 calc R . . . .
C11 C 0.4031(4) 0.6754(4) 0.1954(3) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.425625 0.719366 0.197708 0.065 Uiso 1 1 calc R . . . .
C62 C 0.4740(4) 0.2345(6) 0.4473(4) 0.081(3) Uani 1 1 d . . . . .
H62 H 0.505671 0.236798 0.478778 0.098 Uiso 1 1 calc R . . . .
C55 C -0.0935(4) 0.3146(5) 0.2207(5) 0.075(3) Uani 1 1 d . . . . .
H55 H -0.114398 0.285335 0.189140 0.090 Uiso 1 1 calc R . . . .
C56 C -0.1192(4) 0.3609(6) 0.2512(6) 0.094(4) Uani 1 1 d . . . . .
H56 H -0.157825 0.361741 0.242347 0.113 Uiso 1 1 calc R . . . .
C89 C 0.1436(3) 0.3641(6) 0.0512(3) 0.061(2) Uani 1 1 d . . . . .
H89 H 0.156922 0.373018 0.091768 0.073 Uiso 1 1 calc R . . . .
C91 C 0.0700(4) 0.3339(6) -0.0302(4) 0.069(3) Uani 1 1 d . . . . .
H91 H 0.032582 0.322239 -0.045569 0.083 Uiso 1 1 calc R . . . .


_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
Ho2 O2 2.273(4) . ?
Ho2 O5 2.279(4) . ?
Ho2 O13 2.252(4) . ?
Ho2 O3 2.357(4) . ?
Ho2 O14 2.258(4) . ?
Ho2 N3 2.523(6) . ?
Ho2 N6 2.494(5) . ?
Ho2 O6 2.346(4) . ?
Ho1 O2 2.316(4) . ?
Ho1 O10 2.270(4) . ?
Ho1 O7 2.314(4) . ?
Ho1 O1 2.384(5) . ?
Ho1 O9 2.265(4) . ?
Ho1 O8 2.251(5) . ?
Ho1 N1 2.457(5) . ?
Ho1 O6 2.302(4) . ?
Ho3 O5 2.328(4) . ?
Ho3 O4 2.409(5) . ?
Ho3 O15 2.283(4) . ?
Ho3 O3 2.297(4) . ?
Ho3 O12 2.251(5) . ?
Ho3 O11 2.282(4) . ?
Ho3 O16 2.259(4) . ?
Ho3 N4 2.479(6) . ?
O2 C7 1.297(7) . ?
O5 C21 1.319(7) . ?
O10 C52 1.272(8) . ?
O4 C15 1.442(9) . ?
O15 C95 1.273(7) . ?
O7 C35 1.269(8) . ?
O13 C80 1.256(7) . ?
O3 C14 1.327(7) . ?
O14 C82 1.266(7) . ?
O1 C1 1.430(9) . ?
O12 C67 1.258(7) . ?
O11 C65 1.256(7) . ?
O9 C50 1.261(7) . ?
O8 C37 1.255(8) . ?
O16 C97 1.271(7) . ?
C79 C78 1.3900 . ?
C79 C74 1.3900 . ?
C79 C80 1.492(7) . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
N3 N2 1.410(7) . ?
N3 C8 1.297(8) . ?
N6 N5 1.403(7) . ?
N6 C22 1.286(8) . ?
C16 N4 1.343(8) . ?
C16 C17 1.395(11) . ?
C16 C15 1.466(11) . ?
N2 H2 0.8800 . ?
N2 C7 1.296(8) . ?
N1 C2 1.333(8) . ?
N1 C6 1.357(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(10) . ?
C10 C11 1.393(11) . ?
N5 H5 0.8800 . ?
N5 C21 1.271(8) . ?
C21 C20 1.504(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(13) . ?
C46 C45 1.377(12) . ?
N4 C20 1.337(9) . ?
C80 C81 1.396(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(12) . ?
C7 C6 1.479(9) . ?
C43 H43 0.9500 . ?
C43 C38 1.397(11) . ?
C43 C42 1.389(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.398(9) . ?
C28 C23 1.426(9) . ?
C28 C27 1.394(9) . ?
C28 O6 1.332(7) . ?
C2 C1 1.477(11) . ?
C2 C3 1.414(10) . ?
C52 C51 1.407(9) . ?
C52 C53 1.509(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.390(12) . ?
C70 C71 1.369(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.399(11) . ?
C92 C91 1.379(12) . ?
C95 C94 1.485(9) . ?
C95 C96 1.389(10) . ?
C51 H51 0.9500 . ?
C51 C50 1.402(9) . ?
C103 H103 0.9500 . ?
C103 C98 1.399(9) . ?
C103 C102 1.382(12) . ?
C67 C68 1.499(10) . ?
C67 C66 1.411(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(10) . ?
C4 C3 1.364(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.407(10) . ?
C36 C35 1.389(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.395(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.387(10) . ?
C98 C99 1.409(10) . ?
C98 C97 1.480(10) . ?
C5 H5A 0.9500 . ?
C5 C6 1.385(9) . ?
C94 C89 1.383(10) . ?
C65 C64 1.494(9) . ?
C65 C66 1.409(10) . ?
C82 C83 1.508(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(13) . ?
C31 C30 1.372(11) . ?
C14 C9 1.454(9) . ?
C14 C13 1.381(9) . ?
C99 H99 0.9500 . ?
C99 C100 1.373(11) . ?
C9 C8 1.431(10) . ?
C97 C96 1.400(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.372(10) . ?
C84 C85 1.398(10) . ?
C59 H59 0.9500 . ?
C59 C64 1.362(10) . ?
C59 C60 1.397(10) . ?
C64 C63 1.384(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(11) . ?
C72 C71 1.371(12) . ?
C20 C19 1.372(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.370(11) . ?
C25 C26 1.397(12) . ?
C83 C88 1.377(10) . ?
C44 H44 0.9500 . ?
C44 C49 1.392(10) . ?
C44 C45 1.383(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(12) . ?
C86 C85 1.395(12) . ?
C23 C22 1.444(9) . ?
C23 C24 1.387(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(10) . ?
C53 C54 1.384(10) . ?
C53 C58 1.384(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(10) . ?
C12 C11 1.406(11) . ?
C34 C29 1.384(10) . ?
C34 C35 1.521(10) . ?
C34 C33 1.394(9) . ?
C68 C73 1.395(10) . ?
C88 H88 0.9500 . ?
C88 C87 1.396(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(11) . ?
C39 C38 1.407(10) . ?
C22 H22 0.9500 . ?
C87 H87 0.9500 . ?
C49 C50 1.506(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(11) . ?
C37 C38 1.492(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C13 H13 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C24 H24 0.9500 . ?
C45 H45 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.353(12) . ?
C102 H102 0.9500 . ?
C102 C101 1.365(13) . ?
C85 H85 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.390(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.384(12) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.415(12) . ?
C19 H19 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.390(12) . ?
C57 C56 1.383(16) . ?
C73 H73 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.378(10) . ?
C71 H71 0.9500 . ?
C26 H26 0.9500 . ?
C96 H96 0.9500 . ?
C8 H8 0.9500 . ?
C100 H100 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.400(12) . ?
C30 H30 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.357(11) . ?
C90 H90 0.9500 . ?
C90 C89 1.369(12) . ?
C90 C91 1.392(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.324(13) . ?
C58 H58 0.9500 . ?
C42 H42 0.9500 . ?
C11 H11 0.9500 . ?
C62 H62 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.357(16) . ?
C56 H56 0.9500 . ?
C89 H89 0.9500 . ?
C91 H91 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho2 O5 88.11(14) . . ?
O2 Ho2 O3 125.70(15) . . ?
O2 Ho2 N3 62.85(16) . . ?
O2 Ho2 N6 86.28(15) . . ?
O2 Ho2 O6 67.97(14) . . ?
O5 Ho2 O3 68.74(14) . . ?
O5 Ho2 N3 87.41(16) . . ?
O5 Ho2 N6 64.25(16) . . ?
O5 Ho2 O6 127.48(15) . . ?
O13 Ho2 O2 107.25(14) . . ?
O13 Ho2 O5 152.84(15) . . ?
O13 Ho2 O3 84.15(15) . . ?
O13 Ho2 O14 75.84(15) . . ?
O13 Ho2 N3 80.38(16) . . ?
O13 Ho2 N6 137.12(16) . . ?
O13 Ho2 O6 79.57(15) . . ?
O3 Ho2 N3 67.50(16) . . ?
O3 Ho2 N6 121.14(15) . . ?
O14 Ho2 O2 153.35(16) . . ?
O14 Ho2 O5 100.57(15) . . ?
O14 Ho2 O3 80.75(16) . . ?
O14 Ho2 N3 141.92(17) . . ?
O14 Ho2 N6 75.26(15) . . ?
O14 Ho2 O6 87.12(15) . . ?
N6 Ho2 N3 139.21(16) . . ?
O6 Ho2 O3 161.67(14) . . ?
O6 Ho2 N3 117.36(16) . . ?
O6 Ho2 N6 68.01(16) . . ?
O2 Ho1 O1 130.62(16) . . ?
O2 Ho1 N1 66.44(17) . . ?
O10 Ho1 O2 133.28(15) . . ?
O10 Ho1 O7 145.22(16) . . ?
O10 Ho1 O1 80.05(18) . . ?
O10 Ho1 N1 131.46(17) . . ?
O10 Ho1 O6 87.46(16) . . ?
O7 Ho1 O2 74.76(15) . . ?
O7 Ho1 O1 95.75(17) . . ?
O7 Ho1 N1 73.70(16) . . ?
O1 Ho1 N1 64.42(19) . . ?
O9 Ho1 O2 75.04(15) . . ?
O9 Ho1 O10 73.05(15) . . ?
O9 Ho1 O7 141.52(16) . . ?
O9 Ho1 O1 86.25(17) . . ?
O9 Ho1 N1 72.69(16) . . ?
O9 Ho1 O6 103.60(15) . . ?
O8 Ho1 O2 139.51(16) . . ?
O8 Ho1 O10 73.05(16) . . ?
O8 Ho1 O7 72.44(17) . . ?
O8 Ho1 O1 76.14(18) . . ?
O8 Ho1 O9 143.93(16) . . ?
O8 Ho1 N1 123.98(17) . . ?
O8 Ho1 O6 86.82(16) . . ?
O6 Ho1 O2 68.01(15) . . ?
O6 Ho1 O7 86.48(16) . . ?
O6 Ho1 O1 161.18(17) . . ?
O6 Ho1 N1 133.60(17) . . ?
O5 Ho3 O4 129.01(16) . . ?
O5 Ho3 N4 65.43(17) . . ?
O4 Ho3 N4 63.88(19) . . ?
O15 Ho3 O5 73.50(16) . . ?
O15 Ho3 O4 96.54(16) . . ?
O15 Ho3 O3 87.72(15) . . ?
O15 Ho3 N4 72.88(17) . . ?
O3 Ho3 O5 68.95(14) . . ?
O3 Ho3 O4 162.01(17) . . ?
O3 Ho3 N4 133.78(17) . . ?
O12 Ho3 O5 133.31(15) . . ?
O12 Ho3 O4 83.06(17) . . ?
O12 Ho3 O15 143.96(16) . . ?
O12 Ho3 O3 83.28(16) . . ?
O12 Ho3 O11 72.87(16) . . ?
O12 Ho3 O16 72.63(16) . . ?
O12 Ho3 N4 135.31(18) . . ?
O11 Ho3 O5 78.31(16) . . ?
O11 Ho3 O4 82.99(16) . . ?
O11 Ho3 O15 143.06(16) . . ?
O11 Ho3 O3 104.02(15) . . ?
O11 Ho3 N4 73.93(17) . . ?
O16 Ho3 O5 139.66(16) . . ?
O16 Ho3 O4 75.99(17) . . ?
O16 Ho3 O15 72.36(17) . . ?
O16 Ho3 O3 88.79(16) . . ?
O16 Ho3 O11 141.31(17) . . ?
O16 Ho3 N4 122.21(18) . . ?
Ho2 O2 Ho1 112.15(17) . . ?
C7 O2 Ho2 124.2(4) . . ?
C7 O2 Ho1 120.6(4) . . ?
Ho2 O5 Ho3 111.80(17) . . ?
C21 O5 Ho2 121.4(4) . . ?
C21 O5 Ho3 120.0(4) . . ?
C52 O10 Ho1 137.3(4) . . ?
C15 O4 Ho3 122.7(4) . . ?
C95 O15 Ho3 136.7(5) . . ?
C35 O7 Ho1 133.7(5) . . ?
C80 O13 Ho2 134.4(4) . . ?
Ho3 O3 Ho2 110.11(16) . . ?
C14 O3 Ho2 122.0(4) . . ?
C14 O3 Ho3 122.7(4) . . ?
C82 O14 Ho2 131.7(4) . . ?
C1 O1 Ho1 124.5(4) . . ?
C67 O12 Ho3 138.7(4) . . ?
C65 O11 Ho3 138.1(4) . . ?
C50 O9 Ho1 138.7(4) . . ?
C37 O8 Ho1 136.9(5) . . ?
C97 O16 Ho3 136.7(5) . . ?
C78 C79 C74 120.0 . . ?
C78 C79 C80 122.3(4) . . ?
C74 C79 C80 117.7(4) . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C79 C74 H74 120.0 . . ?
C75 C74 C79 120.0 . . ?
C75 C74 H74 120.0 . . ?
N2 N3 Ho2 118.1(4) . . ?
C8 N3 Ho2 126.3(4) . . ?
C8 N3 N2 114.6(6) . . ?
N5 N6 Ho2 117.9(4) . . ?
C22 N6 Ho2 127.6(4) . . ?
C22 N6 N5 113.1(5) . . ?
N4 C16 C17 120.6(7) . . ?
N4 C16 C15 115.5(7) . . ?
C17 C16 C15 123.8(7) . . ?
N3 N2 H2 125.4 . . ?
C7 N2 N3 109.1(5) . . ?
C7 N2 H2 125.4 . . ?
C2 N1 Ho1 122.0(5) . . ?
C2 N1 C6 119.9(6) . . ?
C6 N1 Ho1 117.5(4) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.1(7) . . ?
C11 C10 H10 119.0 . . ?
N6 N5 H5 125.0 . . ?
C21 N5 N6 110.1(5) . . ?
C21 N5 H5 125.0 . . ?
O5 C21 C20 115.8(6) . . ?
N5 C21 O5 126.2(5) . . ?
N5 C21 C20 118.0(5) . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.6(7) . . ?
C45 C46 H46 120.2 . . ?
C16 N4 Ho3 122.3(5) . . ?
C20 N4 Ho3 118.3(4) . . ?
C20 N4 C16 118.5(6) . . ?
O13 C80 C79 116.7(5) . . ?
O13 C80 C81 124.0(6) . . ?
C81 C80 C79 119.2(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
O2 C7 N2 124.6(6) . . ?
O2 C7 C6 115.8(6) . . ?
N2 C7 C6 119.5(6) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C38 119.8(7) . . ?
C80 C81 H81 117.8 . . ?
C82 C81 C80 124.4(6) . . ?
C82 C81 H81 117.8 . . ?
C27 C28 C23 117.8(6) . . ?
O6 C28 C23 120.3(6) . . ?
O6 C28 C27 121.9(6) . . ?
N1 C2 C1 117.0(6) . . ?
N1 C2 C3 120.7(7) . . ?
C3 C2 C1 122.4(7) . . ?
O10 C52 C51 124.4(6) . . ?
O10 C52 C53 115.8(6) . . ?
C51 C52 C53 119.7(6) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C71 C70 C69 122.1(8) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.4(7) . . ?
O15 C95 C94 114.9(6) . . ?
O15 C95 C96 123.7(6) . . ?
C96 C95 C94 121.4(6) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 C52 122.4(6) . . ?
C50 C51 H51 118.8 . . ?
C98 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C102 C103 C98 120.6(8) . . ?
O12 C67 C68 116.3(6) . . ?
O12 C67 C66 124.1(7) . . ?
C66 C67 C68 119.6(6) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(8) . . ?
C48 C47 H47 119.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(6) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 119.9(7) . . ?
C94 C93 H93 120.0 . . ?
C70 C69 H69 120.4 . . ?
C70 C69 C68 119.2(8) . . ?
C68 C69 H69 120.4 . . ?
C103 C98 C99 116.8(7) . . ?
C103 C98 C97 124.8(7) . . ?
C99 C98 C97 118.3(6) . . ?
C4 C5 H5A 121.2 . . ?
C6 C5 C4 117.6(8) . . ?
C6 C5 H5A 121.2 . . ?
C93 C94 C95 122.6(7) . . ?
C89 C94 C95 118.3(6) . . ?
C89 C94 C93 119.1(7) . . ?
O11 C65 C64 116.5(6) . . ?
O11 C65 C66 123.8(6) . . ?
C66 C65 C64 119.7(6) . . ?
O14 C82 C81 125.0(6) . . ?
O14 C82 C83 117.0(6) . . ?
C81 C82 C83 117.9(6) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(8) . . ?
O3 C14 C9 119.4(6) . . ?
O3 C14 C13 123.5(6) . . ?
C13 C14 C9 117.1(6) . . ?
C98 C99 H99 118.9 . . ?
C100 C99 C98 122.2(8) . . ?
C100 C99 H99 118.9 . . ?
C10 C9 C14 119.2(6) . . ?
C10 C9 C8 118.7(7) . . ?
C8 C9 C14 121.9(6) . . ?
N1 C6 C7 113.0(6) . . ?
N1 C6 C5 122.3(6) . . ?
C5 C6 C7 124.5(7) . . ?
O16 C97 C98 115.3(6) . . ?
O16 C97 C96 123.3(7) . . ?
C96 C97 C98 121.4(6) . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.7(8) . . ?
C85 C84 H84 119.7 . . ?
C64 C59 H59 119.5 . . ?
C64 C59 C60 121.1(7) . . ?
C60 C59 H59 119.5 . . ?
C59 C64 C65 118.4(6) . . ?
C59 C64 C63 117.6(7) . . ?
C63 C64 C65 123.9(7) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.1(8) . . ?
N4 C20 C21 112.4(6) . . ?
N4 C20 C19 123.5(6) . . ?
C19 C20 C21 124.1(7) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(7) . . ?
C26 C25 H25 120.5 . . ?
C84 C83 C82 120.0(7) . . ?
C84 C83 C88 119.9(7) . . ?
C88 C83 C82 120.0(6) . . ?
C49 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C49 119.7(7) . . ?
C87 C86 H86 120.4 . . ?
C87 C86 C85 119.3(7) . . ?
C85 C86 H86 120.4 . . ?
C28 C23 C22 121.6(6) . . ?
C24 C23 C28 119.3(6) . . ?
C24 C23 C22 119.1(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(8) . . ?
C49 C48 H48 120.2 . . ?
C54 C53 C52 122.3(7) . . ?
C58 C53 C52 118.6(7) . . ?
C58 C53 C54 119.0(8) . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C29 C34 C35 118.0(6) . . ?
C29 C34 C33 120.1(7) . . ?
C33 C34 C35 121.9(7) . . ?
C69 C68 C67 123.3(7) . . ?
C69 C68 C73 118.5(7) . . ?
C73 C68 C67 118.2(6) . . ?
C83 C88 H88 119.8 . . ?
C83 C88 C87 120.3(7) . . ?
C87 C88 H88 119.8 . . ?
C34 C29 H29 120.2 . . ?
C34 C29 C30 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C40 C39 H39 120.9 . . ?
C40 C39 C38 118.1(8) . . ?
C38 C39 H39 120.9 . . ?
N6 C22 C23 123.8(6) . . ?
N6 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C86 C87 C88 120.1(8) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C44 C49 C50 118.0(6) . . ?
C48 C49 C44 119.4(6) . . ?
C48 C49 C50 122.3(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 H32 119.4 . . ?
O8 C37 C36 124.2(6) . . ?
O8 C37 C38 115.3(6) . . ?
C36 C37 C38 120.5(6) . . ?
O4 C15 C16 109.3(6) . . ?
O4 C15 H15A 109.8 . . ?
O4 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C14 C13 H13 118.5 . . ?
C12 C13 C14 123.0(7) . . ?
C12 C13 H13 118.5 . . ?
C67 C66 H66A 106.8 . . ?
C67 C66 H66B 106.8 . . ?
C65 C66 C67 122.3(6) . . ?
C65 C66 H66A 106.8 . . ?
C65 C66 H66B 106.8 . . ?
H66A C66 H66B 106.6 . . ?
C25 C24 C23 121.8(7) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C46 C45 C44 120.5(8) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
O7 C35 C36 124.8(7) . . ?
O7 C35 C34 116.4(6) . . ?
C36 C35 C34 118.8(6) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.1(8) . . ?
C41 C40 H40 119.0 . . ?
C103 C102 H102 119.5 . . ?
C101 C102 C103 121.0(8) . . ?
C101 C102 H102 119.5 . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.6(8) . . ?
C86 C85 H85 120.2 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(9) . . ?
C55 C54 H54 120.2 . . ?
O1 C1 C2 110.2(6) . . ?
O1 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C102 C101 H101 119.9 . . ?
C102 C101 C100 120.3(9) . . ?
C100 C101 H101 119.9 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(8) . . ?
C32 C33 H33 120.4 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(7) . . ?
C19 C18 H18 120.5 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.3(8) . . ?
C62 C63 H63 119.8 . . ?
C43 C38 C39 119.9(7) . . ?
C43 C38 C37 118.7(6) . . ?
C39 C38 C37 121.1(7) . . ?
C20 C19 C18 118.3(8) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.5(11) . . ?
C72 C73 C68 121.1(7) . . ?
C72 C73 H73 119.4 . . ?
C68 C73 H73 119.4 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.5(7) . . ?
C26 C27 H27 119.3 . . ?
C70 C71 C72 119.0(8) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
O9 C50 C51 123.6(6) . . ?
O9 C50 C49 116.4(6) . . ?
C51 C50 C49 120.0(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H26 119.9 . . ?
C95 C96 C97 123.2(6) . . ?
C95 C96 H96 118.4 . . ?
C97 C96 H96 118.4 . . ?
N3 C8 C9 123.6(6) . . ?
N3 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C99 C100 C101 119.0(9) . . ?
C99 C100 H100 120.5 . . ?
C101 C100 H100 120.5 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(8) . . ?
C42 C41 H41 120.2 . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(8) . . ?
C61 C60 H60 119.9 . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.4(9) . . ?
C91 C90 H90 120.3 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.5(8) . . ?
C62 C61 H61 119.7 . . ?
C53 C58 C57 120.7(9) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
Ho1 O6 Ho2 109.99(16) . . ?
C28 O6 Ho2 120.3(3) . . ?
C28 O6 Ho1 120.9(4) . . ?
C43 C42 C41 120.2(8) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C10 C11 C12 118.2(7) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.2(8) . . ?
C61 C62 H62 119.9 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.1(10) . . ?
C56 C55 H55 119.4 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 C57 119.8(10) . . ?
C55 C56 H56 120.1 . . ?
C94 C89 H89 119.3 . . ?
C90 C89 C94 121.4(8) . . ?
C90 C89 H89 119.3 . . ?
C92 C91 C90 120.6(8) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?

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
Ho2 O2 C7 N2 11.6(8) . . . . ?
Ho2 O2 C7 C6 -170.1(4) . . . . ?
Ho2 O5 C21 N5 2.0(8) . . . . ?
Ho2 O5 C21 C20 -180.0(4) . . . . ?
Ho2 O13 C80 C79 -174.8(4) . . . . ?
Ho2 O13 C80 C81 8.0(11) . . . . ?
Ho2 O3 C14 C9 57.1(7) . . . . ?
Ho2 O3 C14 C13 -121.7(6) . . . . ?
Ho2 O14 C82 C81 -21.0(10) . . . . ?
Ho2 O14 C82 C83 162.7(5) . . . . ?
Ho2 N3 N2 C7 -5.6(6) . . . . ?
Ho2 N3 C8 C9 -12.8(10) . . . . ?
Ho2 N6 N5 C21 -3.7(6) . . . . ?
Ho2 N6 C22 C23 -11.5(9) . . . . ?
Ho1 O2 C7 N2 -147.1(5) . . . . ?
Ho1 O2 C7 C6 31.2(7) . . . . ?
Ho1 O10 C52 C51 3.9(11) . . . . ?
Ho1 O10 C52 C53 -178.7(4) . . . . ?
Ho1 O7 C35 C36 17.8(11) . . . . ?
Ho1 O7 C35 C34 -163.6(4) . . . . ?
Ho1 O1 C1 C2 11.4(8) . . . . ?
Ho1 O9 C50 C51 4.8(10) . . . . ?
Ho1 O9 C50 C49 -175.3(4) . . . . ?
Ho1 O8 C37 C36 -15.7(11) . . . . ?
Ho1 O8 C37 C38 163.3(5) . . . . ?
Ho1 N1 C2 C1 -10.1(8) . . . . ?
Ho1 N1 C2 C3 169.6(5) . . . . ?
Ho1 N1 C6 C7 4.0(7) . . . . ?
Ho1 N1 C6 C5 -171.6(5) . . . . ?
Ho3 O5 C21 N5 -146.9(5) . . . . ?
Ho3 O5 C21 C20 31.2(6) . . . . ?
Ho3 O4 C15 C16 28.6(8) . . . . ?
Ho3 O15 C95 C94 -169.3(4) . . . . ?
Ho3 O15 C95 C96 10.4(10) . . . . ?
Ho3 O3 C14 C9 -95.0(6) . . . . ?
Ho3 O3 C14 C13 86.1(7) . . . . ?
Ho3 O12 C67 C68 177.0(5) . . . . ?
Ho3 O12 C67 C66 -4.5(11) . . . . ?
Ho3 O11 C65 C64 -177.8(4) . . . . ?
Ho3 O11 C65 C66 2.7(11) . . . . ?
Ho3 O16 C97 C98 159.3(5) . . . . ?
Ho3 O16 C97 C96 -21.0(10) . . . . ?
Ho3 N4 C20 C21 -9.8(7) . . . . ?
Ho3 N4 C20 C19 169.1(5) . . . . ?
O2 C7 C6 N1 -21.9(8) . . . . ?
O2 C7 C6 C5 153.6(6) . . . . ?
O5 C21 C20 N4 -12.6(8) . . . . ?
O5 C21 C20 C19 168.6(6) . . . . ?
O10 C52 C51 C50 4.3(11) . . . . ?
O10 C52 C53 C54 156.2(7) . . . . ?
O10 C52 C53 C58 -27.5(10) . . . . ?
O15 C95 C94 C93 -145.1(7) . . . . ?
O15 C95 C94 C89 35.0(9) . . . . ?
O15 C95 C96 C97 3.2(11) . . . . ?
O13 C80 C81 C82 6.4(12) . . . . ?
O3 C14 C9 C10 179.2(6) . . . . ?
O3 C14 C9 C8 3.5(10) . . . . ?
O3 C14 C13 C12 179.2(7) . . . . ?
O14 C82 C83 C84 44.5(10) . . . . ?
O14 C82 C83 C88 -133.9(7) . . . . ?
O12 C67 C68 C69 -156.4(7) . . . . ?
O12 C67 C68 C73 24.0(10) . . . . ?
O12 C67 C66 C65 1.8(11) . . . . ?
O11 C65 C64 C59 3.0(10) . . . . ?
O11 C65 C64 C63 -179.5(8) . . . . ?
O11 C65 C66 C67 -1.0(11) . . . . ?
O8 C37 C38 C43 -22.5(10) . . . . ?
O8 C37 C38 C39 151.4(7) . . . . ?
O16 C97 C96 C95 1.6(11) . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C79 C80 C81 C82 -170.7(7) . . . . ?
C78 C79 C74 C75 0.0 . . . . ?
C78 C79 C80 O13 170.5(5) . . . . ?
C78 C79 C80 C81 -12.2(9) . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C79 0.0 . . . . ?
C74 C79 C78 C77 0.0 . . . . ?
C74 C79 C80 O13 -8.6(8) . . . . ?
C74 C79 C80 C81 168.7(6) . . . . ?
N3 N2 C7 O2 -2.9(8) . . . . ?
N3 N2 C7 C6 178.8(5) . . . . ?
N6 N5 C21 O5 1.4(8) . . . . ?
N6 N5 C21 C20 -176.7(5) . . . . ?
C16 N4 C20 C21 -179.3(5) . . . . ?
C16 N4 C20 C19 -0.4(10) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
N2 N3 C8 C9 179.0(6) . . . . ?
N2 C7 C6 N1 156.5(6) . . . . ?
N2 C7 C6 C5 -28.0(9) . . . . ?
N1 C2 C1 O1 -0.3(9) . . . . ?
N1 C2 C3 C4 1.1(10) . . . . ?
C10 C9 C8 N3 159.5(7) . . . . ?
N5 N6 C22 C23 -177.6(6) . . . . ?
N5 C21 C20 N4 165.7(6) . . . . ?
N5 C21 C20 C19 -13.2(9) . . . . ?
C21 C20 C19 C18 178.7(6) . . . . ?
C46 C47 C48 C49 0.3(13) . . . . ?
N4 C16 C17 C18 0.5(11) . . . . ?
N4 C16 C15 O4 -25.1(9) . . . . ?
N4 C20 C19 C18 0.0(11) . . . . ?
C80 C79 C78 C77 -179.1(6) . . . . ?
C80 C79 C74 C75 179.2(6) . . . . ?
C80 C81 C82 O14 0.3(12) . . . . ?
C80 C81 C82 C83 176.6(7) . . . . ?
C17 C16 N4 Ho3 -168.9(5) . . . . ?
C17 C16 N4 C20 0.2(10) . . . . ?
C17 C16 C15 O4 156.8(7) . . . . ?
C17 C18 C19 C20 0.7(12) . . . . ?
C81 C82 C83 C84 -132.0(8) . . . . ?
C81 C82 C83 C88 49.5(10) . . . . ?
C28 C23 C22 N6 -20.6(10) . . . . ?
C28 C23 C24 C25 5.3(11) . . . . ?
C28 C27 C26 C25 0.8(13) . . . . ?
C2 N1 C6 C7 175.3(5) . . . . ?
C2 N1 C6 C5 -0.4(9) . . . . ?
C52 C51 C50 O9 -8.3(10) . . . . ?
C52 C51 C50 C49 171.8(6) . . . . ?
C52 C53 C54 C55 177.6(7) . . . . ?
C52 C53 C58 C57 -175.0(8) . . . . ?
C70 C69 C68 C67 178.1(7) . . . . ?
C70 C69 C68 C73 -2.3(12) . . . . ?
C92 C93 C94 C95 176.1(7) . . . . ?
C92 C93 C94 C89 -3.9(11) . . . . ?
C95 C94 C89 C90 -179.9(9) . . . . ?
C51 C52 C53 C54 -26.3(11) . . . . ?
C51 C52 C53 C58 149.9(7) . . . . ?
C103 C98 C99 C100 1.9(12) . . . . ?
C103 C98 C97 O16 164.5(7) . . . . ?
C103 C98 C97 C96 -15.3(11) . . . . ?
C103 C102 C101 C100 1.0(13) . . . . ?
C67 C68 C73 C72 -179.8(7) . . . . ?
C47 C46 C45 C44 1.4(13) . . . . ?
C47 C48 C49 C44 -0.5(11) . . . . ?
C47 C48 C49 C50 -174.2(7) . . . . ?
C4 C5 C6 N1 2.1(10) . . . . ?
C4 C5 C6 C7 -173.1(6) . . . . ?
C36 C37 C38 C43 156.5(7) . . . . ?
C36 C37 C38 C39 -29.6(11) . . . . ?
C93 C92 C91 C90 -0.5(15) . . . . ?
C93 C94 C89 C90 0.1(14) . . . . ?
C69 C70 C71 C72 -3.2(14) . . . . ?
C69 C68 C73 C72 0.5(11) . . . . ?
C98 C103 C102 C101 -1.7(12) . . . . ?
C98 C99 C100 C101 -2.6(13) . . . . ?
C98 C97 C96 C95 -178.7(6) . . . . ?
C5 C4 C3 C2 0.7(11) . . . . ?
C94 C95 C96 C97 -177.2(6) . . . . ?
C65 C64 C63 C62 179.8(9) . . . . ?
C82 C83 C88 C87 177.9(7) . . . . ?
C31 C32 C33 C34 2.6(13) . . . . ?
C14 C9 C8 N3 -24.8(11) . . . . ?
C99 C98 C97 O16 -13.1(9) . . . . ?
C99 C98 C97 C96 167.2(7) . . . . ?
C9 C10 C11 C12 -1.4(13) . . . . ?
C9 C14 C13 C12 0.3(11) . . . . ?
C6 N1 C2 C1 179.0(6) . . . . ?
C6 N1 C2 C3 -1.2(9) . . . . ?
C97 C98 C99 C100 179.6(8) . . . . ?
C84 C83 C88 C87 -0.5(12) . . . . ?
C59 C64 C63 C62 -2.6(14) . . . . ?
C59 C60 C61 C62 0.6(15) . . . . ?
C64 C65 C66 C67 179.5(6) . . . . ?
C64 C59 C60 C61 -0.3(13) . . . . ?
C64 C63 C62 C61 3.0(17) . . . . ?
C83 C84 C85 C86 1.9(14) . . . . ?
C83 C88 C87 C86 1.3(13) . . . . ?
C44 C49 C50 O9 -10.1(9) . . . . ?
C44 C49 C50 C51 169.8(6) . . . . ?
C23 C28 C27 C26 2.2(11) . . . . ?
C23 C28 O6 Ho2 62.0(7) . . . . ?
C23 C28 O6 Ho1 -82.2(6) . . . . ?
C48 C49 C50 O9 163.7(6) . . . . ?
C48 C49 C50 C51 -16.4(10) . . . . ?
C53 C52 C51 C50 -172.9(6) . . . . ?
C53 C54 C55 C56 -3.8(14) . . . . ?
C34 C29 C30 C31 0.4(14) . . . . ?
C68 C67 C66 C65 -179.7(7) . . . . ?
C29 C34 C35 O7 25.7(9) . . . . ?
C29 C34 C35 C36 -155.7(7) . . . . ?
C29 C34 C33 C32 -0.9(11) . . . . ?
C39 C40 C41 C42 -3.7(17) . . . . ?
C22 N6 N5 C21 163.9(5) . . . . ?
C22 C23 C24 C25 -176.3(7) . . . . ?
C87 C86 C85 C84 -1.1(15) . . . . ?
C49 C44 C45 C46 -1.6(11) . . . . ?
C32 C31 C30 C29 1.3(15) . . . . ?
C37 C36 C35 O7 4.2(11) . . . . ?
C37 C36 C35 C34 -174.3(6) . . . . ?
C15 C16 N4 Ho3 13.0(8) . . . . ?
C15 C16 N4 C20 -178.0(6) . . . . ?
C15 C16 C17 C18 178.5(7) . . . . ?
C13 C14 C9 C10 -1.8(10) . . . . ?
C13 C14 C9 C8 -177.6(7) . . . . ?
C13 C12 C11 C10 -0.2(13) . . . . ?
C66 C67 C68 C69 25.0(11) . . . . ?
C66 C67 C68 C73 -154.6(7) . . . . ?
C66 C65 C64 C59 -177.5(7) . . . . ?
C66 C65 C64 C63 0.1(11) . . . . ?
C24 C25 C26 C27 -0.8(14) . . . . ?
C24 C23 C22 N6 161.1(7) . . . . ?
C45 C46 C47 C48 -0.8(14) . . . . ?
C45 C44 C49 C48 1.2(11) . . . . ?
C45 C44 C49 C50 175.2(6) . . . . ?
C35 C36 C37 O8 -6.0(11) . . . . ?
C35 C36 C37 C38 175.1(7) . . . . ?
C35 C34 C29 C30 179.0(7) . . . . ?
C35 C34 C33 C32 179.5(7) . . . . ?
C40 C39 C38 C43 -4.1(13) . . . . ?
C40 C39 C38 C37 -177.9(8) . . . . ?
C40 C41 C42 C43 2.8(15) . . . . ?
C102 C103 C98 C99 0.3(11) . . . . ?
C102 C103 C98 C97 -177.3(7) . . . . ?
C102 C101 C100 C99 1.1(13) . . . . ?
C85 C84 C83 C82 -179.6(8) . . . . ?
C85 C84 C83 C88 -1.1(13) . . . . ?
C85 C86 C87 C88 -0.5(14) . . . . ?
C54 C53 C58 C57 1.4(13) . . . . ?
C54 C55 C56 C57 3.4(16) . . . . ?
C1 C2 C3 C4 -179.2(7) . . . . ?
C3 C2 C1 O1 179.9(6) . . . . ?
C3 C4 C5 C6 -2.2(11) . . . . ?
C33 C34 C29 C30 -0.6(12) . . . . ?
C33 C34 C35 O7 -154.7(7) . . . . ?
C33 C34 C35 C36 24.0(10) . . . . ?
C38 C43 C42 C41 -2.7(13) . . . . ?
C38 C39 C40 C41 4.4(16) . . . . ?
C73 C72 C71 C70 1.3(13) . . . . ?
C27 C28 C23 C22 176.5(6) . . . . ?
C27 C28 C23 C24 -5.1(10) . . . . ?
C27 C28 O6 Ho2 -119.3(6) . . . . ?
C27 C28 O6 Ho1 96.5(6) . . . . ?
C71 C70 C69 C68 3.7(14) . . . . ?
C71 C72 C73 C68 0.0(12) . . . . ?
C26 C25 C24 C23 -2.3(13) . . . . ?
C96 C95 C94 C93 35.3(10) . . . . ?
C96 C95 C94 C89 -144.7(8) . . . . ?
C8 N3 N2 C7 163.7(6) . . . . ?
C30 C31 C32 C33 -2.8(14) . . . . ?
C60 C59 C64 C65 179.0(7) . . . . ?
C60 C59 C64 C63 1.3(12) . . . . ?
C60 C61 C62 C63 -2.0(17) . . . . ?
C58 C53 C54 C55 1.4(12) . . . . ?
C58 C57 C56 C55 -0.6(16) . . . . ?
O6 C28 C23 C22 -4.7(10) . . . . ?
O6 C28 C23 C24 173.7(6) . . . . ?
O6 C28 C27 C26 -176.6(7) . . . . ?
C42 C43 C38 C39 3.4(13) . . . . ?
C42 C43 C38 C37 177.3(7) . . . . ?
C11 C10 C9 C14 2.4(12) . . . . ?
C11 C10 C9 C8 178.3(8) . . . . ?
C11 C12 C13 C14 0.8(13) . . . . ?
C56 C57 C58 C53 -1.8(15) . . . . ?
C89 C90 C91 C92 -3.2(16) . . . . ?
C91 C92 C93 C94 4.1(13) . . . . ?
C91 C90 C89 C94 3.4(16) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1948752'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H77 N6 O16 Tb3, 3(C H4 O), 5[CH4O]'
_chemical_formula_sum            'C111 H109 N6 O24 Tb3'
_chemical_formula_weight         2387.89
_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                   25.1172(19)
_cell_length_b                   17.8025(12)
_cell_length_c                   23.5489(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.714(2)
_cell_angle_gamma                90
_cell_volume                     10310.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            168853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14133
_reflns_number_total             20227
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 356 electrons were
found in a volume of 1464Å^3 in 2 voids per unit cell.
This is consistent with the presence of 5[CH4O] per Formula Unit
which account for 360 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         3.724
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         20227
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.043
_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)+(0.0950P)²+51.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1725
_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
2. Restrained distances
 H5-H19A
 2.2 with sigma of 0.02
 H19A-H18A
 2.2 with sigma of 0.02
 O1-H17A
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C91(H91), N5(H5), C29(H29), C19(H19), C44(H44), C24(H24), C63(H63),
 C66(H66), C58(H58), C84(H84), C103(H103), C39(H39), C46(H46), C69(H69),
 C40(H40), C11(H11), C85(H85), C96(H96), C48(H48), C59(H59), C27(H27), C92(H92),
  C93(H93), C5(H5A), C51(H51), C74(H74), C78(H78), C60(H60), C36(H36), C56(H56),
  C81(H81), C8(H8), C26(H26), C3(H3), C10(H10), C87(H87), C90(H90), C33(H33),
 C25(H25), C47(H47), C45(H45), C102(H102), C89(H89), C17(H17), C75(H75),
 C30(H30), C62(H62), C73(H73), C70(H70), C4(H4), C101(H101), C12(H12), C43(H43),
  C99(H99), C32(H32), C71(H71), C86(H86), C88(H88), C100(H100), C22(H22),
 C76(H76), C41(H41), C13(H13), C61(H61), C72(H72), C77(H77), C31(H31), C55(H55),
  C42(H42), C18(H18), C57(H57), C54(H54)
4.c Idealised Me refined as rotating group:
 C105(H10A,H10B,H10C), C106(H10D,H10E,H10F), C104(H10G,H10H,H10I)
4.d Idealised tetrahedral OH refined as rotating group:
 O18(H18A), O19(H19A), O17(H17A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Tb2 Tb 0.23180(2) 0.52493(2) 0.73058(2) 0.02342(10) Uani 1 1 d . . . . .
Tb3 Tb 0.15980(2) 0.56153(2) 0.85948(2) 0.02667(10) Uani 1 1 d . . . . .
Tb1 Tb 0.33669(2) 0.63596(2) 0.66172(2) 0.02808(10) Uani 1 1 d . . . . .
O11 O 0.2609(2) 0.6448(3) 0.5856(2) 0.0353(13) Uani 1 1 d . . . . .
O16 O 0.0719(2) 0.6068(3) 0.8230(2) 0.0347(12) Uani 1 1 d . . . . .
O10 O 0.2412(2) 0.3984(3) 0.7365(2) 0.0314(12) Uani 1 1 d . . . . .
O9 O 0.1813(2) 0.4786(3) 0.6443(2) 0.0297(12) Uani 1 1 d . . . . .
O3 O 0.1536(2) 0.4994(3) 0.77077(19) 0.0263(10) Uani 1 1 d . . . . .
O12 O 0.3597(2) 0.5922(3) 0.5778(2) 0.0382(13) Uani 1 1 d . . . . .
O13 O 0.3755(2) 0.6813(3) 0.7549(2) 0.0341(12) Uani 1 1 d . . . . .
O2 O 0.2588(2) 0.6436(3) 0.7050(2) 0.0278(11) Uani 1 1 d . . . . .
O4 O 0.1398(3) 0.6122(4) 0.9491(2) 0.0501(16) Uani 1 1 d . . . . .
O6 O 0.3044(2) 0.5153(3) 0.6792(2) 0.0269(11) Uani 1 1 d . . . . .
O15 O 0.1660(2) 0.6866(3) 0.8329(2) 0.0341(12) Uani 1 1 d . . . . .
O8 O 0.2151(2) 0.4599(3) 0.9026(2) 0.0333(12) Uani 1 1 d . . . . .
O5 O 0.24249(19) 0.5698(3) 0.82557(19) 0.0243(10) Uani 1 1 d . . . . .
N4 N 0.2373(3) 0.6190(3) 0.9297(2) 0.0309(14) Uani 1 1 d . . . . .
O7 O 0.1031(2) 0.4699(3) 0.8837(2) 0.0354(12) Uani 1 1 d . . . . .
O14 O 0.4218(2) 0.5831(3) 0.6897(2) 0.0367(13) Uani 1 1 d . . . . .
O1 O 0.3885(2) 0.7407(3) 0.6308(2) 0.0413(14) Uani 1 1 d D . . . .
O18 O 0.4867(3) 0.3986(3) 0.8909(3) 0.0480(15) Uani 1 1 d . . . . .
H18A H 0.497902 0.409128 0.926100 0.072 Uiso 1 1 calc DGR . . . .
N3 N 0.1576(3) 0.6237(3) 0.7025(2) 0.0272(13) Uani 1 1 d . . . . .
N6 N 0.3257(3) 0.5130(3) 0.7979(2) 0.0307(15) Uani 1 1 d . . . . .
N2 N 0.1726(3) 0.6963(3) 0.6891(2) 0.0288(14) Uani 1 1 d . . . . .
H2 H 0.150032 0.734259 0.680148 0.035 Uiso 1 1 calc R . . . .
N1 N 0.2988(3) 0.7665(3) 0.6682(2) 0.0323(15) Uani 1 1 d . . . . .
O19 O 0.4266(3) 0.4993(4) 0.9355(2) 0.0531(17) Uani 1 1 d . . . . .
H19A H 0.416679 0.456659 0.922022 0.080 Uiso 1 1 calc DGR . . . .
O17 O 0.4887(3) 0.7503(4) 0.6078(3) 0.0557(17) Uani 1 1 d . . . . .
H17A H 0.458886 0.727546 0.604056 0.083 Uiso 1 1 calc DGR . . . .
C91 C 0.2164(5) 0.9507(5) 0.8088(4) 0.056(3) Uani 1 1 d . . . . .
H91 H 0.234538 0.997726 0.810339 0.067 Uiso 1 1 calc R . . . .
N5 N 0.3338(3) 0.5461(4) 0.8533(2) 0.0311(14) Uani 1 1 d . . . . .
H5 H 0.364983 0.547137 0.878399 0.037 Uiso 1 1 calc DR . . . .
C29 C 0.0061(4) 0.3927(5) 0.8614(4) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.008223 0.438202 0.840930 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2307(4) 0.6589(4) 0.9759(3) 0.0373(19) Uani 1 1 d . . . . .
C19 C 0.3320(4) 0.6524(4) 0.9492(3) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.366871 0.649121 0.939506 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1058(4) 0.4460(5) 0.5371(4) 0.047(2) Uani 1 1 d . . . . .
H44 H 0.088055 0.467574 0.565156 0.056 Uiso 1 1 calc R . . . .
C24 C 0.3981(4) 0.3650(4) 0.7392(3) 0.0387(19) Uani 1 1 d . . . . .
H24 H 0.418132 0.348617 0.775701 0.046 Uiso 1 1 calc R . . . .
C82 C 0.4621(3) 0.5863(5) 0.7317(3) 0.0351(18) Uani 1 1 d . . . . .
C97 C 0.0508(3) 0.6645(4) 0.7952(3) 0.0288(16) Uani 1 1 d . . . . .
C63 C 0.1654(4) 0.6338(5) 0.4516(3) 0.041(2) Uani 1 1 d . . . . .
H63 H 0.189257 0.631729 0.424997 0.050 Uiso 1 1 calc R . . . .
C21 C 0.2885(3) 0.5751(4) 0.8622(3) 0.0305(17) Uani 1 1 d . . . . .
C50 C 0.1851(3) 0.4174(4) 0.6171(3) 0.0283(16) Uani 1 1 d . . . . .
C2 C 0.3244(4) 0.8294(4) 0.6554(3) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.2243(3) 0.6995(4) 0.6918(3) 0.0276(16) Uani 1 1 d . . . . .
C66 C 0.2786(3) 0.5727(4) 0.5068(3) 0.0349(18) Uani 1 1 d . . . . .
H66 H 0.263138 0.550478 0.470538 0.042 Uiso 1 1 calc R . . . .
C58 C 0.2735(5) 0.2629(5) 0.7836(4) 0.060(3) Uani 1 1 d . U . . .
H58 H 0.275230 0.305479 0.808146 0.072 Uiso 1 1 calc R . . . .
C65 C 0.2456(3) 0.6137(4) 0.5359(3) 0.0318(17) Uani 1 1 d . . . . .
C6 C 0.2475(3) 0.7727(4) 0.6771(3) 0.0320(17) Uani 1 1 d . . . . .
C84 C 0.5625(3) 0.5529(5) 0.7560(4) 0.041(2) Uani 1 1 d . . . . .
H84 H 0.570159 0.596586 0.779429 0.049 Uiso 1 1 calc R . . . .
C14 C 0.1052(3) 0.4857(4) 0.7361(3) 0.0305(16) Uani 1 1 d . . . . .
C103 C -0.0406(4) 0.6131(5) 0.7990(4) 0.041(2) Uani 1 1 d . . . . .
H103 H -0.022792 0.579621 0.828222 0.050 Uiso 1 1 calc R . . . .
C39 C 0.2565(4) 0.2746(5) 0.9573(4) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.223914 0.257564 0.967615 0.065 Uiso 1 1 calc R . . . .
C46 C 0.1062(5) 0.4146(5) 0.4376(4) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.088610 0.413287 0.397886 0.071 Uiso 1 1 calc R . . . .
C64 C 0.1857(3) 0.6246(4) 0.5103(3) 0.0343(18) Uani 1 1 d . . . . .
C69 C 0.3554(4) 0.4918(5) 0.4421(3) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.322075 0.507832 0.418551 0.052 Uiso 1 1 calc R . . . .
C94 C 0.1629(3) 0.8133(4) 0.8046(3) 0.0296(16) Uani 1 1 d . . . . .
C80 C 0.4192(3) 0.6738(4) 0.7914(3) 0.0364(19) Uani 1 1 d . . . . .
C40 C 0.3023(4) 0.2311(5) 0.9713(5) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.301020 0.184094 0.990033 0.072 Uiso 1 1 calc R . . . .
C23 C 0.3654(3) 0.4289(4) 0.7372(3) 0.0325(17) Uani 1 1 d . . . . .
C52 C 0.2327(3) 0.3439(4) 0.7014(4) 0.0361(19) Uani 1 1 d . . . . .
C67 C 0.3348(3) 0.5630(4) 0.5298(3) 0.0340(17) Uani 1 1 d . . . . .
C11 C 0.0000(4) 0.4626(5) 0.6687(4) 0.045(2) Uani 1 1 d . . . . .
H11 H -0.035957 0.455366 0.647159 0.054 Uiso 1 1 calc R . . . .
C85 C 0.6037(4) 0.5042(6) 0.7503(4) 0.056(3) Uani 1 1 d . . . . .
H85 H 0.639863 0.515502 0.769637 0.067 Uiso 1 1 calc R . . . .
C96 C 0.0800(3) 0.7293(4) 0.7862(3) 0.0307(16) Uani 1 1 d . . . . .
H96 H 0.060970 0.769122 0.764073 0.037 Uiso 1 1 calc R . . . .
C48 C 0.1835(4) 0.3852(5) 0.5128(3) 0.045(2) Uani 1 1 d . . . . .
H48 H 0.218594 0.363387 0.524435 0.054 Uiso 1 1 calc R . . . .
C59 C 0.1501(3) 0.6259(5) 0.5482(3) 0.0373(19) Uani 1 1 d . . . . .
H59 H 0.163691 0.619841 0.588627 0.045 Uiso 1 1 calc R . . . .
C28 C 0.3358(3) 0.4540(4) 0.6837(3) 0.0307(16) Uani 1 1 d . . . . .
C27 C 0.3404(3) 0.4124(5) 0.6352(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.319750 0.427863 0.598667 0.051 Uiso 1 1 calc R . . . .
C92 C 0.1610(4) 0.9485(5) 0.7950(4) 0.051(2) Uani 1 1 d . . . . .
H92 H 0.140765 0.993742 0.787426 0.061 Uiso 1 1 calc R . . . .
C93 C 0.1340(4) 0.8796(4) 0.7920(3) 0.0393(19) Uani 1 1 d . . . . .
H93 H 0.095406 0.878160 0.781321 0.047 Uiso 1 1 calc R . . . .
C5 C 0.2200(4) 0.8401(4) 0.6737(3) 0.0391(19) Uani 1 1 d . . . . .
H5A H 0.183899 0.842899 0.680165 0.047 Uiso 1 1 calc R . . . .
C51 C 0.2096(3) 0.3523(4) 0.6418(3) 0.0348(18) Uani 1 1 d . . . . .
H51 H 0.210928 0.310523 0.617040 0.042 Uiso 1 1 calc R . . . .
C68 C 0.3694(4) 0.5143(4) 0.4996(3) 0.0382(19) Uani 1 1 d . . . . .
C74 C 0.3830(4) 0.7658(5) 0.8534(3) 0.041(2) Uani 1 1 d . . . . .
H74 H 0.352641 0.771701 0.822244 0.049 Uiso 1 1 calc R . . . .
C78 C 0.4668(4) 0.7077(7) 0.8940(4) 0.069(3) Uani 1 1 d . . . . .
H78 H 0.495230 0.673581 0.891388 0.082 Uiso 1 1 calc R . . . .
C60 C 0.0949(4) 0.6361(5) 0.5277(4) 0.045(2) Uani 1 1 d . . . . .
H60 H 0.070634 0.634666 0.553716 0.054 Uiso 1 1 calc R . . . .
C34 C 0.0535(3) 0.3606(4) 0.8933(3) 0.0352(18) Uani 1 1 d . . . . .
C36 C 0.1551(3) 0.3588(5) 0.9060(3) 0.0371(19) Uani 1 1 d . . . . .
H36 H 0.153125 0.306111 0.911632 0.044 Uiso 1 1 calc R . . . .
C53 C 0.2521(3) 0.2679(4) 0.7242(3) 0.0354(18) Uani 1 1 d . . . . .
C20 C 0.2879(3) 0.6164(4) 0.9169(3) 0.0295(17) Uani 1 1 d . . . . .
C49 C 0.1571(3) 0.4159(4) 0.5539(3) 0.0341(18) Uani 1 1 d . . . . .
C56 C 0.2899(4) 0.1293(5) 0.7734(4) 0.050(2) Uani 1 1 d . . . . .
H56 H 0.303652 0.082636 0.789624 0.060 Uiso 1 1 calc R . . . .
C81 C 0.4637(3) 0.6296(5) 0.7819(3) 0.039(2) Uani 1 1 d . . . . .
H81 H 0.496071 0.629432 0.810882 0.047 Uiso 1 1 calc R . . . .
C8 C 0.1056(3) 0.6121(4) 0.6890(3) 0.0287(16) Uani 1 1 d . . . . .
H8 H 0.082992 0.652767 0.672894 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3732(4) 0.3496(5) 0.6366(4) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.375705 0.323884 0.601945 0.052 Uiso 1 1 calc R . . . .
C38 C 0.2562(4) 0.3428(4) 0.9285(3) 0.0388(19) Uani 1 1 d . . . . .
C3 C 0.2995(4) 0.8988(5) 0.6515(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.318214 0.942260 0.642675 0.059 Uiso 1 1 calc R . . . .
C10 C 0.0272(3) 0.5292(5) 0.6643(3) 0.0369(19) Uani 1 1 d . . . . .
H10 H 0.010041 0.567272 0.638776 0.044 Uiso 1 1 calc R . . . .
C98 C -0.0093(3) 0.6618(4) 0.7726(3) 0.0339(17) Uani 1 1 d . . . . .
C87 C 0.5421(4) 0.4242(5) 0.6880(4) 0.047(2) Uani 1 1 d . . . . .
H87 H 0.534895 0.380282 0.664766 0.057 Uiso 1 1 calc R . . . .
C90 C 0.2467(4) 0.8851(5) 0.8205(4) 0.051(2) Uani 1 1 d . . . . .
H90 H 0.285298 0.886557 0.829329 0.061 Uiso 1 1 calc R . . . .
C33 C 0.0500(3) 0.2917(5) 0.9242(3) 0.0369(18) Uani 1 1 d . . . . .
H33 H 0.081823 0.267943 0.945337 0.044 Uiso 1 1 calc R . . . .
C37 C 0.2071(3) 0.3913(4) 0.9102(3) 0.0341(18) Uani 1 1 d . . . . .
C25 C 0.4026(4) 0.3250(5) 0.6904(4) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.425055 0.281634 0.693182 0.051 Uiso 1 1 calc R . . . .
C35 C 0.1061(3) 0.3995(4) 0.8940(3) 0.0368(18) Uani 1 1 d . . . . .
C47 C 0.1581(4) 0.3867(6) 0.4547(4) 0.058(3) Uani 1 1 d . . . . .
H47 H 0.176759 0.368150 0.426275 0.069 Uiso 1 1 calc R . . . .
C45 C 0.0798(4) 0.4449(5) 0.4788(4) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.044102 0.464709 0.467258 0.068 Uiso 1 1 calc R . . . .
C102 C -0.0973(4) 0.6126(6) 0.7836(4) 0.054(2) Uani 1 1 d . . . . .
H102 H -0.118140 0.580806 0.803078 0.065 Uiso 1 1 calc R . . . .
C89 C 0.2187(3) 0.8171(5) 0.8191(3) 0.0368(18) Uani 1 1 d . . . . .
H89 H 0.238849 0.772007 0.828330 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2742(4) 0.6973(5) 1.0112(3) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.268931 0.724612 1.044235 0.055 Uiso 1 1 calc R . . . .
C75 C 0.3853(4) 0.8075(5) 0.9038(4) 0.049(2) Uani 1 1 d . . . . .
H75 H 0.357164 0.841897 0.907017 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1743(4) 0.6609(5) 0.9879(3) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.175206 0.645029 1.028346 0.055 Uiso 1 1 calc R . . . .
H15B H 0.159967 0.712804 0.983117 0.055 Uiso 1 1 calc R . . . .
C30 C -0.0443(4) 0.3590(5) 0.8591(4) 0.045(2) Uani 1 1 d . . . . .
H30 H -0.076111 0.380213 0.835887 0.054 Uiso 1 1 calc R . . . .
C62 C 0.1108(3) 0.6459(5) 0.4316(3) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.097260 0.652797 0.391258 0.051 Uiso 1 1 calc R . . . .
C73 C 0.4190(4) 0.4851(6) 0.5335(4) 0.055(3) Uani 1 1 d . . . . .
H73 H 0.428535 0.496290 0.573697 0.066 Uiso 1 1 calc R . . . .
C70 C 0.3904(5) 0.4460(5) 0.4191(4) 0.055(3) Uani 1 1 d . . . . .
H70 H 0.381031 0.432482 0.379326 0.066 Uiso 1 1 calc R . . . .
C9 C 0.0798(3) 0.5415(4) 0.6969(3) 0.0301(16) Uani 1 1 d . . . . .
C83 C 0.5089(3) 0.5375(5) 0.7269(3) 0.0382(19) Uani 1 1 d . . . . .
C79 C 0.4240(3) 0.7156(4) 0.8475(3) 0.0378(19) Uani 1 1 d . . . . .
C95 C 0.1364(4) 0.7383(4) 0.8084(3) 0.0336(18) Uani 1 1 d . . . . .
C1 C 0.3818(4) 0.8169(5) 0.6474(4) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.389706 0.851237 0.617131 0.060 Uiso 1 1 calc R . . . .
H1B H 0.407656 0.828083 0.684093 0.060 Uiso 1 1 calc R . . . .
C4 C 0.2473(4) 0.9042(5) 0.6604(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.229681 0.951607 0.657620 0.061 Uiso 1 1 calc R . . . .
C101 C -0.1228(4) 0.6598(5) 0.7388(4) 0.054(2) Uani 1 1 d . . . . .
H101 H -0.161317 0.659970 0.727710 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0261(4) 0.4061(5) 0.7053(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.008508 0.359123 0.707094 0.053 Uiso 1 1 calc R . . . .
C105 C 0.5125(4) 0.4466(6) 0.8561(4) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.518679 0.418769 0.822066 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.547371 0.463927 0.878826 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.489054 0.489931 0.843344 0.080 Uiso 1 1 calc GR . . . .
C43 C 0.3059(4) 0.3673(5) 0.9146(4) 0.046(2) Uani 1 1 d . . . . .
H43 H 0.307260 0.413332 0.894592 0.055 Uiso 1 1 calc R . . . .
C99 C -0.0361(4) 0.7083(5) 0.7283(4) 0.045(2) Uani 1 1 d . . . . .
H99 H -0.015502 0.741758 0.709823 0.053 Uiso 1 1 calc R . . . .
C32 C -0.0002(4) 0.2613(5) 0.9224(4) 0.051(2) Uani 1 1 d . . . . .
H32 H -0.002933 0.216247 0.943259 0.061 Uiso 1 1 calc R . . . .
C71 C 0.4385(4) 0.4192(6) 0.4525(4) 0.057(3) Uani 1 1 d . . . . .
H71 H 0.461276 0.386136 0.436643 0.068 Uiso 1 1 calc R . . . .
C86 C 0.5941(4) 0.4396(6) 0.7175(4) 0.047(2) Uani 1 1 d . . . . .
H86 H 0.623080 0.406069 0.715193 0.056 Uiso 1 1 calc R . . . .
C88 C 0.4999(4) 0.4736(5) 0.6924(3) 0.040(2) Uani 1 1 d . . . . .
H88 H 0.464159 0.463239 0.671438 0.048 Uiso 1 1 calc R . . . .
C106 C 0.4216(6) 0.5029(9) 0.9933(5) 0.094(5) Uani 1 1 d . . . . .
H10D H 0.383838 0.492751 0.995973 0.141 Uiso 1 1 calc GR . . . .
H10E H 0.432035 0.553068 1.008718 0.141 Uiso 1 1 calc GR . . . .
H10F H 0.445474 0.465297 1.015937 0.141 Uiso 1 1 calc GR . . . .
C100 C -0.0926(4) 0.7064(5) 0.7106(4) 0.055(3) Uani 1 1 d . . . . .
H100 H -0.110137 0.736958 0.679269 0.066 Uiso 1 1 calc R . . . .
C22 C 0.3639(3) 0.4680(4) 0.7914(3) 0.0312(16) Uani 1 1 d . . . . .
H22 H 0.392906 0.459703 0.823606 0.037 Uiso 1 1 calc R . . . .
C76 C 0.4300(5) 0.7981(6) 0.9499(4) 0.057(3) Uani 1 1 d . . . . .
H76 H 0.432424 0.826465 0.984477 0.068 Uiso 1 1 calc R . . . .
C41 C 0.3504(4) 0.2561(5) 0.9580(4) 0.057(3) Uani 1 1 d . . . . .
H41 H 0.382329 0.226255 0.968053 0.068 Uiso 1 1 calc R . . . .
C13 C 0.0782(4) 0.4183(5) 0.7393(3) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.095030 0.379988 0.764882 0.049 Uiso 1 1 calc R . . . .
C61 C 0.0752(4) 0.6484(5) 0.4691(4) 0.043(2) Uani 1 1 d . . . . .
H61 H 0.037677 0.658321 0.454999 0.052 Uiso 1 1 calc R . . . .
C72 C 0.4521(4) 0.4420(6) 0.5091(5) 0.056(3) Uani 1 1 d . . . . .
H72 H 0.486027 0.426841 0.531828 0.067 Uiso 1 1 calc R . . . .
C77 C 0.4693(5) 0.7488(8) 0.9450(4) 0.078(4) Uani 1 1 d . . . . .
H77 H 0.499089 0.741754 0.976506 0.093 Uiso 1 1 calc R . . . .
C31 C -0.0477(4) 0.2942(5) 0.8909(4) 0.052(2) Uani 1 1 d . . . . .
H31 H -0.082071 0.272243 0.891335 0.062 Uiso 1 1 calc R . . . .
C55 C 0.2671(6) 0.1352(6) 0.7170(5) 0.092(5) Uani 1 1 d . . . . .
H55 H 0.262893 0.091243 0.693645 0.110 Uiso 1 1 calc R . . . .
C42 C 0.3526(4) 0.3239(5) 0.9304(4) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.385977 0.341068 0.922112 0.065 Uiso 1 1 calc R . . . .
C104 C 0.5275(5) 0.7166(6) 0.6537(5) 0.062(3) Uani 1 1 d . . . . .
H10G H 0.564192 0.723251 0.646132 0.093 Uiso 1 1 calc GR . . . .
H10H H 0.519665 0.662886 0.655805 0.093 Uiso 1 1 calc GR . . . .
H10I H 0.525286 0.740683 0.690561 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.3237(4) 0.6942(5) 0.9968(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.353262 0.720914 1.019528 0.055 Uiso 1 1 calc R . . . .
C57 C 0.2927(6) 0.1906(6) 0.8061(5) 0.090(5) Uani 1 1 d . . . . .
H57 H 0.308169 0.186428 0.846232 0.108 Uiso 1 1 calc R . . . .
C54 C 0.2495(6) 0.2034(6) 0.6919(5) 0.095(5) Uani 1 1 d . . . . .
H54 H 0.235261 0.205560 0.651319 0.113 Uiso 1 1 calc R . . . .


_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
Tb2 O10 2.266(5) . ?
Tb2 O9 2.318(4) . ?
Tb2 O3 2.392(5) . ?
Tb2 O2 2.334(5) . ?
Tb2 O6 2.391(5) . ?
Tb2 O5 2.339(4) . ?
Tb2 N3 2.550(6) . ?
Tb2 N6 2.570(6) . ?
Tb3 O16 2.343(5) . ?
Tb3 O3 2.341(5) . ?
Tb3 O4 2.440(5) . ?
Tb3 O15 2.327(5) . ?
Tb3 O8 2.378(5) . ?
Tb3 O5 2.376(5) . ?
Tb3 N4 2.503(6) . ?
Tb3 O7 2.312(5) . ?
Tb1 O11 2.341(5) . ?
Tb1 O12 2.304(5) . ?
Tb1 O13 2.357(5) . ?
Tb1 O2 2.386(5) . ?
Tb1 O6 2.362(5) . ?
Tb1 O14 2.305(5) . ?
Tb1 O1 2.467(6) . ?
Tb1 N1 2.529(7) . ?
O11 C65 1.281(9) . ?
O16 C97 1.275(9) . ?
O10 C52 1.264(9) . ?
O9 C50 1.276(8) . ?
O3 C14 1.341(9) . ?
O12 C67 1.285(9) . ?
O13 C80 1.254(9) . ?
O2 C7 1.315(8) . ?
O4 C15 1.420(10) . ?
O6 C28 1.338(9) . ?
O15 C95 1.248(9) . ?
O8 C37 1.256(9) . ?
O5 C21 1.297(8) . ?
N4 C16 1.338(9) . ?
N4 C20 1.363(10) . ?
O7 C35 1.275(9) . ?
O14 C82 1.266(9) . ?
O1 C1 1.431(11) . ?
O18 H18A 0.8400 . ?
O18 C105 1.428(11) . ?
N3 N2 1.401(8) . ?
N3 C8 1.297(10) . ?
N6 N5 1.409(8) . ?
N6 C22 1.283(10) . ?
N2 H2 0.8800 . ?
N2 C7 1.288(10) . ?
N1 C2 1.354(10) . ?
N1 C6 1.350(10) . ?
O19 H19A 0.8400 . ?
O19 C106 1.393(13) . ?
O17 H17A 0.8400 . ?
O17 C104 1.432(12) . ?
C91 H91 0.9500 . ?
C91 C92 1.364(15) . ?
C91 C90 1.390(14) . ?
N5 H5 0.8800 . ?
N5 C21 1.304(10) . ?
C29 H29 0.9500 . ?
C29 C34 1.394(12) . ?
C29 C30 1.391(12) . ?
C16 C17 1.407(12) . ?
C16 C15 1.499(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C19 C18 1.397(12) . ?
C44 H44 0.9500 . ?
C44 C49 1.378(12) . ?
C44 C45 1.395(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.399(11) . ?
C24 C25 1.375(12) . ?
C82 C81 1.405(11) . ?
C82 C83 1.486(12) . ?
C97 C96 1.407(11) . ?
C97 C98 1.497(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(11) . ?
C63 C62 1.375(12) . ?
C21 C20 1.488(10) . ?
C50 C51 1.384(10) . ?
C50 C49 1.510(9) . ?
C2 C3 1.379(12) . ?
C2 C1 1.509(13) . ?
C7 C6 1.497(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.386(11) . ?
C66 C67 1.415(11) . ?
C58 H58 0.9500 . ?
C58 C53 1.394(12) . ?
C58 C57 1.437(13) . ?
C65 C64 1.514(11) . ?
C6 C5 1.379(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(13) . ?
C84 C83 1.408(11) . ?
C14 C9 1.416(10) . ?
C14 C13 1.389(11) . ?
C103 H103 0.9500 . ?
C103 C98 1.397(12) . ?
C103 C102 1.398(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(13) . ?
C39 C38 1.390(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(14) . ?
C46 C45 1.391(14) . ?
C64 C59 1.386(12) . ?
C69 H69 0.9500 . ?
C69 C68 1.388(11) . ?
C69 C70 1.386(13) . ?
C94 C93 1.387(11) . ?
C94 C89 1.374(11) . ?
C94 C95 1.503(10) . ?
C80 C81 1.420(12) . ?
C80 C79 1.500(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(14) . ?
C23 C28 1.400(10) . ?
C23 C22 1.460(10) . ?
C52 C51 1.415(11) . ?
C52 C53 1.500(10) . ?
C67 C68 1.504(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(12) . ?
C11 C12 1.398(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.381(14) . ?
C96 H96 0.9500 . ?
C96 C95 1.415(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(12) . ?
C48 C47 1.389(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(12) . ?
C28 C27 1.386(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.396(12) . ?
C93 H93 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.399(12) . ?
C51 H51 0.9500 . ?
C68 C73 1.433(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(11) . ?
C74 C79 1.391(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(11) . ?
C78 C77 1.394(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(12) . ?
C34 C33 1.439(11) . ?
C34 C35 1.490(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.413(11) . ?
C36 C35 1.406(12) . ?
C53 C54 1.374(13) . ?
C56 H56 0.9500 . ?
C56 C55 1.339(14) . ?
C56 C57 1.328(14) . ?
C81 H81 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.445(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.402(12) . ?
C38 C37 1.496(11) . ?
C38 C43 1.422(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(14) . ?
C10 H10 0.9500 . ?
C10 C9 1.403(10) . ?
C98 C99 1.392(11) . ?
C87 H87 0.9500 . ?
C87 C86 1.378(13) . ?
C87 C88 1.398(12) . ?
C90 H90 0.9500 . ?
C90 C89 1.398(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(12) . ?
C25 H25 0.9500 . ?
C47 H47 0.9500 . ?
C45 H45 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.397(14) . ?
C89 H89 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.355(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.403(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(13) . ?
C62 H62 0.9500 . ?
C62 C61 1.378(13) . ?
C73 H73 0.9500 . ?
C73 C72 1.343(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(14) . ?
C83 C88 1.388(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.383(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(11) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.389(12) . ?
C99 H99 0.9500 . ?
C99 C100 1.396(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.399(13) . ?
C71 H71 0.9500 . ?
C71 C72 1.367(14) . ?
C86 H86 0.9500 . ?
C88 H88 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C100 H100 0.9500 . ?
C22 H22 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.343(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(13) . ?
C13 H13 0.9500 . ?
C61 H61 0.9500 . ?
C72 H72 0.9500 . ?
C77 H77 0.9500 . ?
C31 H31 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.383(14) . ?
C42 H42 0.9500 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C18 H18 0.9500 . ?
C57 H57 0.9500 . ?
C54 H54 0.9500 . ?

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
O10 Tb2 O9 74.46(16) . . ?
O10 Tb2 O3 82.55(18) . . ?
O10 Tb2 O2 152.00(19) . . ?
O10 Tb2 O6 83.05(18) . . ?
O10 Tb2 O5 106.85(16) . . ?
O10 Tb2 N3 139.75(19) . . ?
O10 Tb2 N6 78.94(18) . . ?
O9 Tb2 O3 86.10(18) . . ?
O9 Tb2 O2 103.42(17) . . ?
O9 Tb2 O6 82.42(18) . . ?
O9 Tb2 O5 153.68(18) . . ?
O9 Tb2 N3 77.15(17) . . ?
O9 Tb2 N6 141.41(19) . . ?
O3 Tb2 N3 67.52(18) . . ?
O3 Tb2 N6 117.71(17) . . ?
O2 Tb2 O3 125.42(17) . . ?
O2 Tb2 O6 69.08(17) . . ?
O2 Tb2 O5 87.41(16) . . ?
O2 Tb2 N3 62.93(18) . . ?
O2 Tb2 N6 87.45(17) . . ?
O6 Tb2 O3 163.55(16) . . ?
O6 Tb2 N3 120.73(18) . . ?
O6 Tb2 N6 66.91(18) . . ?
O5 Tb2 O3 68.32(16) . . ?
O5 Tb2 O6 123.89(16) . . ?
O5 Tb2 N3 87.03(17) . . ?
O5 Tb2 N6 61.65(19) . . ?
N3 Tb2 N6 138.41(19) . . ?
O16 Tb3 O4 81.1(2) . . ?
O16 Tb3 O8 147.44(18) . . ?
O16 Tb3 O5 132.71(17) . . ?
O16 Tb3 N4 130.55(19) . . ?
O3 Tb3 O16 87.02(18) . . ?
O3 Tb3 O4 163.4(2) . . ?
O3 Tb3 O8 87.06(17) . . ?
O3 Tb3 O5 68.54(16) . . ?
O3 Tb3 N4 133.22(19) . . ?
O4 Tb3 N4 63.1(2) . . ?
O15 Tb3 O16 71.45(17) . . ?
O15 Tb3 O3 102.04(18) . . ?
O15 Tb3 O4 85.2(2) . . ?
O15 Tb3 O8 141.03(18) . . ?
O15 Tb3 O5 74.91(17) . . ?
O15 Tb3 N4 72.57(18) . . ?
O8 Tb3 O4 96.7(2) . . ?
O8 Tb3 N4 73.80(19) . . ?
O5 Tb3 O4 128.01(19) . . ?
O5 Tb3 O8 73.51(17) . . ?
O5 Tb3 N4 65.21(18) . . ?
O7 Tb3 O16 75.60(18) . . ?
O7 Tb3 O3 87.34(18) . . ?
O7 Tb3 O4 78.6(2) . . ?
O7 Tb3 O15 145.06(18) . . ?
O7 Tb3 O8 72.16(19) . . ?
O7 Tb3 O5 138.67(18) . . ?
O7 Tb3 N4 124.15(19) . . ?
O11 Tb1 O13 144.01(19) . . ?
O11 Tb1 O2 73.37(18) . . ?
O11 Tb1 O6 86.56(17) . . ?
O11 Tb1 O1 96.82(18) . . ?
O11 Tb1 N1 74.14(19) . . ?
O12 Tb1 O11 70.86(19) . . ?
O12 Tb1 O13 141.85(19) . . ?
O12 Tb1 O2 139.06(18) . . ?
O12 Tb1 O6 89.77(18) . . ?
O12 Tb1 O14 74.21(19) . . ?
O12 Tb1 O1 76.3(2) . . ?
O12 Tb1 N1 121.74(19) . . ?
O13 Tb1 O2 78.63(17) . . ?
O13 Tb1 O6 103.98(17) . . ?
O13 Tb1 O1 82.67(18) . . ?
O13 Tb1 N1 73.64(18) . . ?
O2 Tb1 O1 127.64(18) . . ?
O2 Tb1 N1 64.56(18) . . ?
O6 Tb1 O2 68.71(16) . . ?
O6 Tb1 O1 163.60(19) . . ?
O6 Tb1 N1 132.75(19) . . ?
O14 Tb1 O11 144.00(19) . . ?
O14 Tb1 O13 71.89(19) . . ?
O14 Tb1 O2 133.94(18) . . ?
O14 Tb1 O6 84.87(18) . . ?
O14 Tb1 O1 83.0(2) . . ?
O14 Tb1 N1 134.1(2) . . ?
O1 Tb1 N1 63.3(2) . . ?
C65 O11 Tb1 135.8(5) . . ?
C97 O16 Tb3 136.8(5) . . ?
C52 O10 Tb2 136.1(5) . . ?
C50 O9 Tb2 131.4(4) . . ?
Tb3 O3 Tb2 110.58(19) . . ?
C14 O3 Tb2 120.6(4) . . ?
C14 O3 Tb3 121.2(4) . . ?
C67 O12 Tb1 136.9(5) . . ?
C80 O13 Tb1 137.7(5) . . ?
Tb2 O2 Tb1 111.4(2) . . ?
C7 O2 Tb2 122.3(5) . . ?
C7 O2 Tb1 119.9(4) . . ?
C15 O4 Tb3 125.1(5) . . ?
Tb1 O6 Tb2 110.30(19) . . ?
C28 O6 Tb2 121.0(4) . . ?
C28 O6 Tb1 122.6(4) . . ?
C95 O15 Tb3 139.8(5) . . ?
C37 O8 Tb3 134.8(5) . . ?
Tb2 O5 Tb3 111.22(18) . . ?
C21 O5 Tb2 125.1(5) . . ?
C21 O5 Tb3 120.2(4) . . ?
C16 N4 Tb3 123.0(6) . . ?
C16 N4 C20 118.2(7) . . ?
C20 N4 Tb3 118.4(4) . . ?
C35 O7 Tb3 136.3(5) . . ?
C82 O14 Tb1 138.9(5) . . ?
C1 O1 Tb1 122.5(5) . . ?
C105 O18 H18A 109.5 . . ?
N2 N3 Tb2 118.6(4) . . ?
C8 N3 Tb2 126.9(5) . . ?
C8 N3 N2 113.3(6) . . ?
N5 N6 Tb2 118.6(5) . . ?
C22 N6 Tb2 126.4(5) . . ?
C22 N6 N5 113.7(6) . . ?
N3 N2 H2 124.9 . . ?
C7 N2 N3 110.2(6) . . ?
C7 N2 H2 124.9 . . ?
C2 N1 Tb1 123.0(6) . . ?
C6 N1 Tb1 117.9(5) . . ?
C6 N1 C2 118.5(7) . . ?
C106 O19 H19A 109.5 . . ?
C104 O17 H17A 109.5 . . ?
C92 C91 H91 119.6 . . ?
C92 C91 C90 120.9(9) . . ?
C90 C91 H91 119.6 . . ?
N6 N5 H5 124.9 . . ?
C21 N5 N6 110.3(6) . . ?
C21 N5 H5 124.9 . . ?
C34 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C34 121.0(8) . . ?
N4 C16 C17 121.8(8) . . ?
N4 C16 C15 116.4(7) . . ?
C17 C16 C15 121.8(7) . . ?
C20 C19 H19 121.4 . . ?
C20 C19 C18 117.3(9) . . ?
C18 C19 H19 121.4 . . ?
C49 C44 H44 119.9 . . ?
C49 C44 C45 120.1(9) . . ?
C45 C44 H44 119.9 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C25 C24 C23 122.8(7) . . ?
O14 C82 C81 124.4(8) . . ?
O14 C82 C83 115.7(7) . . ?
C81 C82 C83 119.9(7) . . ?
O16 C97 C96 124.2(7) . . ?
O16 C97 C98 116.2(7) . . ?
C96 C97 C98 119.5(7) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(9) . . ?
O5 C21 N5 123.6(7) . . ?
O5 C21 C20 116.6(7) . . ?
N5 C21 C20 119.8(6) . . ?
O9 C50 C51 125.1(6) . . ?
O9 C50 C49 116.3(6) . . ?
C51 C50 C49 118.5(6) . . ?
N1 C2 C3 121.8(9) . . ?
N1 C2 C1 114.5(7) . . ?
C3 C2 C1 123.7(8) . . ?
O2 C7 C6 116.5(7) . . ?
N2 C7 O2 125.9(6) . . ?
N2 C7 C6 117.6(6) . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.7(7) . . ?
C67 C66 H66 119.1 . . ?
C53 C58 H58 121.3 . . ?
C53 C58 C57 117.4(9) . . ?
C57 C58 H58 121.3 . . ?
O11 C65 C66 125.5(7) . . ?
O11 C65 C64 113.5(7) . . ?
C66 C65 C64 121.1(7) . . ?
N1 C6 C7 113.1(7) . . ?
N1 C6 C5 123.0(7) . . ?
C5 C6 C7 123.8(8) . . ?
C85 C84 H84 120.2 . . ?
C85 C84 C83 119.6(9) . . ?
C83 C84 H84 120.2 . . ?
O3 C14 C9 120.1(7) . . ?
O3 C14 C13 121.1(7) . . ?
C13 C14 C9 118.7(7) . . ?
C98 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
C102 C103 C98 121.5(8) . . ?
C40 C39 H39 118.9 . . ?
C40 C39 C38 122.2(9) . . ?
C38 C39 H39 118.9 . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.6(8) . . ?
C45 C46 H46 120.2 . . ?
C63 C64 C65 123.2(8) . . ?
C63 C64 C59 119.1(8) . . ?
C59 C64 C65 117.7(7) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C70 C69 C68 119.8(9) . . ?
C93 C94 C95 123.3(7) . . ?
C89 C94 C93 118.4(7) . . ?
C89 C94 C95 118.1(7) . . ?
O13 C80 C81 123.9(7) . . ?
O13 C80 C79 116.9(8) . . ?
C81 C80 C79 119.2(7) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(9) . . ?
C41 C40 H40 120.2 . . ?
C24 C23 C28 119.3(7) . . ?
C24 C23 C22 118.5(7) . . ?
C28 C23 C22 122.1(7) . . ?
O10 C52 C51 123.3(7) . . ?
O10 C52 C53 117.2(7) . . ?
C51 C52 C53 119.3(7) . . ?
O12 C67 C66 123.8(7) . . ?
O12 C67 C68 115.1(7) . . ?
C66 C67 C68 121.1(7) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(8) . . ?
C12 C11 H11 120.5 . . ?
C84 C85 H85 119.0 . . ?
C84 C85 C86 122.0(9) . . ?
C86 C85 H85 119.0 . . ?
C97 C96 H96 118.3 . . ?
C97 C96 C95 123.4(7) . . ?
C95 C96 H96 118.3 . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(8) . . ?
C64 C59 H59 119.7 . . ?
C60 C59 C64 120.6(7) . . ?
C60 C59 H59 119.7 . . ?
O6 C28 C23 121.9(7) . . ?
O6 C28 C27 121.1(7) . . ?
C27 C28 C23 117.0(7) . . ?
C28 C27 H27 118.0 . . ?
C28 C27 C26 124.0(8) . . ?
C26 C27 H27 118.0 . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C93 120.0(9) . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.5(8) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C6 C5 H5A 121.4 . . ?
C6 C5 C4 117.3(9) . . ?
C4 C5 H5A 121.4 . . ?
C50 C51 C52 124.3(7) . . ?
C50 C51 H51 117.8 . . ?
C52 C51 H51 117.8 . . ?
C69 C68 C67 124.8(8) . . ?
C69 C68 C73 117.2(8) . . ?
C73 C68 C67 117.9(7) . . ?
C75 C74 H74 119.2 . . ?
C79 C74 H74 119.2 . . ?
C79 C74 C75 121.6(8) . . ?
C79 C78 H78 119.3 . . ?
C79 C78 C77 121.5(10) . . ?
C77 C78 H78 119.3 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(9) . . ?
C61 C60 H60 120.0 . . ?
C29 C34 C33 119.3(8) . . ?
C29 C34 C35 118.3(7) . . ?
C33 C34 C35 122.4(7) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C35 C36 C37 124.1(7) . . ?
C58 C53 C52 116.7(7) . . ?
C54 C53 C58 117.8(8) . . ?
C54 C53 C52 125.5(8) . . ?
N4 C20 C19 123.2(7) . . ?
N4 C20 C21 112.5(6) . . ?
C19 C20 C21 124.2(8) . . ?
C44 C49 C50 119.9(7) . . ?
C44 C49 C48 120.2(7) . . ?
C48 C49 C50 120.0(7) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
C57 C56 C55 118.2(9) . . ?
C82 C81 C80 123.1(7) . . ?
C82 C81 H81 118.4 . . ?
C80 C81 H81 118.4 . . ?
N3 C8 H8 117.9 . . ?
N3 C8 C9 124.3(7) . . ?
C9 C8 H8 117.9 . . ?
C27 C26 H26 120.7 . . ?
C27 C26 C25 118.5(8) . . ?
C25 C26 H26 120.7 . . ?
C39 C38 C37 124.6(8) . . ?
C39 C38 C43 117.5(8) . . ?
C43 C38 C37 117.9(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H3 120.5 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.2(7) . . ?
C9 C10 H10 119.4 . . ?
C103 C98 C97 118.5(7) . . ?
C99 C98 C97 123.1(8) . . ?
C99 C98 C103 118.3(8) . . ?
C86 C87 H87 120.2 . . ?
C86 C87 C88 119.6(9) . . ?
C88 C87 H87 120.2 . . ?
C91 C90 H90 121.0 . . ?
C91 C90 C89 118.1(9) . . ?
C89 C90 H90 121.0 . . ?
C34 C33 H33 120.9 . . ?
C32 C33 C34 118.2(8) . . ?
C32 C33 H33 120.9 . . ?
O8 C37 C36 124.1(7) . . ?
O8 C37 C38 117.2(7) . . ?
C36 C37 C38 118.6(7) . . ?
C24 C25 C26 118.3(8) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
O7 C35 C34 115.8(7) . . ?
O7 C35 C36 124.1(8) . . ?
C36 C35 C34 120.0(7) . . ?
C46 C47 C48 120.9(9) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(9) . . ?
C46 C45 H45 120.1 . . ?
C103 C102 H102 120.7 . . ?
C101 C102 C103 118.6(9) . . ?
C101 C102 H102 120.7 . . ?
C94 C89 C90 122.1(8) . . ?
C94 C89 H89 119.0 . . ?
C90 C89 H89 119.0 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C74 C75 H75 120.5 . . ?
C74 C75 C76 119.0(9) . . ?
C76 C75 H75 120.5 . . ?
O4 C15 C16 110.0(7) . . ?
O4 C15 H15A 109.7 . . ?
O4 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(8) . . ?
C31 C30 H30 120.3 . . ?
C63 C62 H62 119.4 . . ?
C63 C62 C61 121.2(8) . . ?
C61 C62 H62 119.4 . . ?
C68 C73 H73 119.6 . . ?
C72 C73 C68 120.9(9) . . ?
C72 C73 H73 119.6 . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 121.9(9) . . ?
C71 C70 H70 119.0 . . ?
C14 C9 C8 122.6(7) . . ?
C10 C9 C14 119.8(7) . . ?
C10 C9 C8 117.5(7) . . ?
C84 C83 C82 122.8(8) . . ?
C88 C83 C82 119.1(7) . . ?
C88 C83 C84 118.1(8) . . ?
C74 C79 C80 118.6(7) . . ?
C78 C79 C80 124.1(8) . . ?
C78 C79 C74 117.4(8) . . ?
O15 C95 C94 116.9(7) . . ?
O15 C95 C96 123.0(7) . . ?
C96 C95 C94 120.0(7) . . ?
O1 C1 C2 110.1(7) . . ?
O1 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(9) . . ?
C3 C4 H4 119.8 . . ?
C102 C101 H101 119.6 . . ?
C100 C101 C102 120.8(9) . . ?
C100 C101 H101 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
O18 C105 H10A 109.5 . . ?
O18 C105 H10B 109.5 . . ?
O18 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(8) . . ?
C42 C43 H43 120.0 . . ?
C98 C99 H99 119.5 . . ?
C98 C99 C100 121.1(9) . . ?
C100 C99 H99 119.5 . . ?
C33 C32 H32 118.9 . . ?
C33 C32 C31 122.3(8) . . ?
C31 C32 H32 118.9 . . ?
C70 C71 H71 121.1 . . ?
C72 C71 C70 117.9(10) . . ?
C72 C71 H71 121.1 . . ?
C85 C86 H86 120.4 . . ?
C87 C86 C85 119.2(9) . . ?
C87 C86 H86 120.4 . . ?
C87 C88 H88 119.3 . . ?
C83 C88 C87 121.5(8) . . ?
C83 C88 H88 119.3 . . ?
O19 C106 H10D 109.5 . . ?
O19 C106 H10E 109.5 . . ?
O19 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C101 C100 C99 119.7(9) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
N6 C22 C23 123.6(7) . . ?
N6 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.8(8) . . ?
C77 C76 H76 120.1 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(9) . . ?
C42 C41 H41 119.7 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(8) . . ?
C62 C61 H61 120.5 . . ?
C73 C72 C71 122.2(10) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C78 C77 H77 119.6 . . ?
C76 C77 C78 120.7(10) . . ?
C76 C77 H77 119.6 . . ?
C30 C31 C32 119.7(9) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C56 C55 H55 119.1 . . ?
C56 C55 C54 121.9(10) . . ?
C54 C55 H55 119.1 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.1(9) . . ?
C41 C42 H42 119.9 . . ?
O17 C104 H10G 109.5 . . ?
O17 C104 H10H 109.5 . . ?
O17 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.1(8) . . ?
C17 C18 H18 119.5 . . ?
C58 C57 H57 118.4 . . ?
C56 C57 C58 123.2(10) . . ?
C56 C57 H57 118.4 . . ?
C53 C54 C55 121.4(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?

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
Tb2 O10 C52 C51 -3.2(13) . . . . ?
Tb2 O10 C52 C53 172.2(5) . . . . ?
Tb2 O9 C50 C51 22.4(12) . . . . ?
Tb2 O9 C50 C49 -161.8(5) . . . . ?
Tb2 O3 C14 C9 -62.1(8) . . . . ?
Tb2 O3 C14 C13 120.5(7) . . . . ?
Tb2 O2 C7 N2 -2.6(9) . . . . ?
Tb2 O2 C7 C6 179.1(4) . . . . ?
Tb2 O6 C28 C23 -58.1(9) . . . . ?
Tb2 O6 C28 C27 122.1(7) . . . . ?
Tb2 O5 C21 N5 -10.1(10) . . . . ?
Tb2 O5 C21 C20 170.4(4) . . . . ?
Tb2 N3 N2 C7 2.1(7) . . . . ?
Tb2 N3 C8 C9 10.9(10) . . . . ?
Tb2 N6 N5 C21 3.7(7) . . . . ?
Tb2 N6 C22 C23 15.6(11) . . . . ?
Tb3 O16 C97 C96 -11.6(11) . . . . ?
Tb3 O16 C97 C98 169.9(5) . . . . ?
Tb3 O3 C14 C9 84.5(8) . . . . ?
Tb3 O3 C14 C13 -92.9(8) . . . . ?
Tb3 O4 C15 C16 -16.5(10) . . . . ?
Tb3 O15 C95 C94 177.6(5) . . . . ?
Tb3 O15 C95 C96 -0.7(12) . . . . ?
Tb3 O8 C37 C36 -16.8(12) . . . . ?
Tb3 O8 C37 C38 167.4(5) . . . . ?
Tb3 O5 C21 N5 146.7(6) . . . . ?
Tb3 O5 C21 C20 -32.8(8) . . . . ?
Tb3 N4 C16 C17 -173.1(6) . . . . ?
Tb3 N4 C16 C15 6.5(9) . . . . ?
Tb3 N4 C20 C19 173.3(6) . . . . ?
Tb3 N4 C20 C21 -2.4(8) . . . . ?
Tb3 O7 C35 C34 -164.9(5) . . . . ?
Tb3 O7 C35 C36 15.6(12) . . . . ?
Tb1 O11 C65 C66 -14.9(12) . . . . ?
Tb1 O11 C65 C64 164.3(5) . . . . ?
Tb1 O12 C67 C66 23.0(12) . . . . ?
Tb1 O12 C67 C68 -154.7(6) . . . . ?
Tb1 O13 C80 C81 2.3(13) . . . . ?
Tb1 O13 C80 C79 -178.8(5) . . . . ?
Tb1 O2 C7 N2 147.1(6) . . . . ?
Tb1 O2 C7 C6 -31.3(7) . . . . ?
Tb1 O6 C28 C23 91.8(8) . . . . ?
Tb1 O6 C28 C27 -88.0(8) . . . . ?
Tb1 O14 C82 C81 2.7(13) . . . . ?
Tb1 O14 C82 C83 -180.0(5) . . . . ?
Tb1 O1 C1 C2 -30.2(9) . . . . ?
Tb1 N1 C2 C3 170.8(6) . . . . ?
Tb1 N1 C2 C1 -10.5(9) . . . . ?
Tb1 N1 C6 C7 9.8(7) . . . . ?
Tb1 N1 C6 C5 -171.1(5) . . . . ?
O11 C65 C64 C63 144.6(8) . . . . ?
O11 C65 C64 C59 -34.8(10) . . . . ?
O16 C97 C96 C95 -1.6(12) . . . . ?
O16 C97 C98 C103 22.7(10) . . . . ?
O16 C97 C98 C99 -160.7(7) . . . . ?
O10 C52 C51 C50 -12.0(13) . . . . ?
O10 C52 C53 C58 5.8(12) . . . . ?
O10 C52 C53 C54 -175.8(11) . . . . ?
O9 C50 C51 C52 1.8(14) . . . . ?
O9 C50 C49 C44 -43.2(11) . . . . ?
O9 C50 C49 C48 135.9(8) . . . . ?
O3 C14 C9 C8 4.9(11) . . . . ?
O3 C14 C9 C10 -174.7(7) . . . . ?
O3 C14 C13 C12 176.2(8) . . . . ?
O12 C67 C68 C69 -164.1(8) . . . . ?
O12 C67 C68 C73 19.9(11) . . . . ?
O13 C80 C81 C82 -3.8(13) . . . . ?
O13 C80 C79 C74 -6.7(11) . . . . ?
O13 C80 C79 C78 173.4(9) . . . . ?
O2 C7 C6 N1 12.7(8) . . . . ?
O2 C7 C6 C5 -166.5(6) . . . . ?
O6 C28 C27 C26 178.2(8) . . . . ?
O5 C21 C20 N4 22.0(9) . . . . ?
O5 C21 C20 C19 -153.6(7) . . . . ?
N4 C16 C17 C18 1.1(12) . . . . ?
N4 C16 C15 O4 5.7(10) . . . . ?
O14 C82 C81 C80 1.5(13) . . . . ?
O14 C82 C83 C84 155.4(8) . . . . ?
O14 C82 C83 C88 -24.9(11) . . . . ?
N3 N2 C7 O2 0.1(9) . . . . ?
N3 N2 C7 C6 178.4(5) . . . . ?
N3 C8 C9 C14 20.7(12) . . . . ?
N3 C8 C9 C10 -159.8(7) . . . . ?
N6 N5 C21 O5 3.4(10) . . . . ?
N6 N5 C21 C20 -177.2(6) . . . . ?
N2 N3 C8 C9 178.3(6) . . . . ?
N2 C7 C6 N1 -165.8(6) . . . . ?
N2 C7 C6 C5 15.1(10) . . . . ?
N1 C2 C3 C4 -0.4(12) . . . . ?
N1 C2 C1 O1 24.7(9) . . . . ?
N1 C6 C5 C4 -0.1(11) . . . . ?
C91 C92 C93 C94 1.8(14) . . . . ?
C91 C90 C89 C94 2.2(13) . . . . ?
N5 N6 C22 C23 -178.0(7) . . . . ?
N5 C21 C20 N4 -157.5(7) . . . . ?
N5 C21 C20 C19 26.9(11) . . . . ?
C29 C34 C33 C32 -1.8(12) . . . . ?
C29 C34 C35 O7 24.1(11) . . . . ?
C29 C34 C35 C36 -156.4(8) . . . . ?
C29 C30 C31 C32 -3.4(14) . . . . ?
C16 N4 C20 C19 0.0(11) . . . . ?
C16 N4 C20 C21 -175.6(6) . . . . ?
C16 C17 C18 C19 -1.8(13) . . . . ?
C24 C23 C28 O6 -179.1(7) . . . . ?
C24 C23 C28 C27 0.8(12) . . . . ?
C24 C23 C22 N6 -160.1(8) . . . . ?
C82 C83 C88 C87 -177.6(8) . . . . ?
C97 C96 C95 O15 7.4(12) . . . . ?
C97 C96 C95 C94 -170.8(7) . . . . ?
C97 C98 C99 C100 -176.7(8) . . . . ?
C63 C64 C59 C60 0.2(12) . . . . ?
C63 C62 C61 C60 -1.9(14) . . . . ?
C2 N1 C6 C7 -179.1(6) . . . . ?
C2 N1 C6 C5 0.1(10) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
C7 C6 C5 C4 179.0(7) . . . . ?
C66 C65 C64 C63 -36.2(12) . . . . ?
C66 C65 C64 C59 144.4(8) . . . . ?
C66 C67 C68 C69 18.1(12) . . . . ?
C66 C67 C68 C73 -157.9(8) . . . . ?
C58 C53 C54 C55 0(2) . . . . ?
C65 C66 C67 O12 -1.6(12) . . . . ?
C65 C66 C67 C68 176.1(7) . . . . ?
C65 C64 C59 C60 179.6(7) . . . . ?
C6 N1 C2 C3 0.2(11) . . . . ?
C6 N1 C2 C1 178.9(6) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
C84 C85 C86 C87 2.0(15) . . . . ?
C84 C83 C88 C87 2.1(13) . . . . ?
C103 C98 C99 C100 -0.1(13) . . . . ?
C103 C102 C101 C100 -0.3(14) . . . . ?
C39 C40 C41 C42 -0.6(16) . . . . ?
C39 C38 C37 O8 157.0(8) . . . . ?
C39 C38 C37 C36 -19.1(12) . . . . ?
C39 C38 C43 C42 -0.7(13) . . . . ?
C64 C63 C62 C61 -0.7(14) . . . . ?
C64 C59 C60 C61 -2.9(13) . . . . ?
C69 C68 C73 C72 4.5(15) . . . . ?
C69 C70 C71 C72 -2.7(16) . . . . ?
C40 C39 C38 C37 177.7(9) . . . . ?
C40 C39 C38 C43 -1.1(15) . . . . ?
C40 C41 C42 C43 -1.2(16) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C23 C28 C27 C26 -1.6(13) . . . . ?
C52 C53 C54 C55 -178.1(13) . . . . ?
C67 C66 C65 O11 -1.9(13) . . . . ?
C67 C66 C65 C64 179.0(7) . . . . ?
C67 C68 C73 C72 -179.2(9) . . . . ?
C11 C10 C9 C14 -1.4(12) . . . . ?
C11 C10 C9 C8 179.0(8) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C85 C84 C83 C82 178.7(8) . . . . ?
C85 C84 C83 C88 -1.0(13) . . . . ?
C96 C97 C98 C103 -155.9(7) . . . . ?
C96 C97 C98 C99 20.7(11) . . . . ?
C59 C60 C61 C62 3.7(13) . . . . ?
C28 C23 C22 N6 20.7(12) . . . . ?
C28 C27 C26 C25 1.8(14) . . . . ?
C27 C26 C25 C24 -1.0(13) . . . . ?
C92 C91 C90 C89 -1.3(14) . . . . ?
C93 C94 C89 C90 -1.0(11) . . . . ?
C93 C94 C95 O15 -163.7(7) . . . . ?
C93 C94 C95 C96 14.7(11) . . . . ?
C51 C50 C49 C44 132.9(9) . . . . ?
C51 C50 C49 C48 -48.0(12) . . . . ?
C51 C52 C53 C58 -178.7(9) . . . . ?
C51 C52 C53 C54 -0.2(15) . . . . ?
C68 C69 C70 C71 2.3(15) . . . . ?
C68 C73 C72 C71 -5.1(17) . . . . ?
C74 C75 C76 C77 -0.6(16) . . . . ?
C34 C29 C30 C31 2.7(13) . . . . ?
C34 C33 C32 C31 1.1(14) . . . . ?
C53 C58 C57 C56 -2(2) . . . . ?
C53 C52 C51 C50 172.8(8) . . . . ?
C20 N4 C16 C17 -0.2(11) . . . . ?
C20 N4 C16 C15 179.4(7) . . . . ?
C20 C19 C18 C17 1.5(12) . . . . ?
C49 C44 C45 C46 -1.3(15) . . . . ?
C49 C50 C51 C52 -173.9(8) . . . . ?
C49 C48 C47 C46 -3.3(16) . . . . ?
C56 C55 C54 C53 -3(3) . . . . ?
C81 C82 C83 C84 -27.1(12) . . . . ?
C81 C82 C83 C88 152.5(8) . . . . ?
C81 C80 C79 C74 172.2(8) . . . . ?
C81 C80 C79 C78 -7.7(13) . . . . ?
C8 N3 N2 C7 -166.3(6) . . . . ?
C38 C39 C40 C41 1.8(17) . . . . ?
C38 C43 C42 C41 1.8(15) . . . . ?
C3 C2 C1 O1 -156.7(8) . . . . ?
C10 C11 C12 C13 3.3(14) . . . . ?
C98 C97 C96 C95 176.9(7) . . . . ?
C98 C103 C102 C101 2.8(13) . . . . ?
C98 C99 C100 C101 2.5(14) . . . . ?
C90 C91 C92 C93 -0.6(15) . . . . ?
C33 C34 C35 O7 -155.8(7) . . . . ?
C33 C34 C35 C36 23.7(12) . . . . ?
C33 C32 C31 C30 1.5(15) . . . . ?
C37 C36 C35 O7 2.4(13) . . . . ?
C37 C36 C35 C34 -177.1(7) . . . . ?
C37 C38 C43 C42 -179.6(8) . . . . ?
C25 C24 C23 C28 -0.1(13) . . . . ?
C25 C24 C23 C22 -179.3(8) . . . . ?
C35 C34 C33 C32 178.1(8) . . . . ?
C35 C36 C37 O8 -1.3(12) . . . . ?
C35 C36 C37 C38 174.5(8) . . . . ?
C47 C46 C45 C44 -0.6(16) . . . . ?
C47 C48 C49 C44 1.4(14) . . . . ?
C47 C48 C49 C50 -177.7(8) . . . . ?
C45 C44 C49 C50 179.9(8) . . . . ?
C45 C44 C49 C48 0.8(14) . . . . ?
C45 C46 C47 C48 2.9(17) . . . . ?
C102 C103 C98 C97 174.2(8) . . . . ?
C102 C103 C98 C99 -2.6(12) . . . . ?
C102 C101 C100 C99 -2.3(15) . . . . ?
C89 C94 C93 C92 -1.0(12) . . . . ?
C89 C94 C95 O15 10.7(10) . . . . ?
C89 C94 C95 C96 -170.9(7) . . . . ?
C17 C16 C15 O4 -174.7(7) . . . . ?
C75 C74 C79 C80 -178.7(8) . . . . ?
C75 C74 C79 C78 1.1(14) . . . . ?
C75 C76 C77 C78 1.2(19) . . . . ?
C15 C16 C17 C18 -178.5(8) . . . . ?
C30 C29 C34 C33 -0.1(13) . . . . ?
C30 C29 C34 C35 -180.0(8) . . . . ?
C62 C63 C64 C65 -177.8(8) . . . . ?
C62 C63 C64 C59 1.6(13) . . . . ?
C70 C69 C68 C67 -179.2(8) . . . . ?
C70 C69 C68 C73 -3.1(13) . . . . ?
C70 C71 C72 C73 4.1(16) . . . . ?
C9 C14 C13 C12 -1.2(13) . . . . ?
C83 C82 C81 C80 -175.8(8) . . . . ?
C83 C84 C85 C86 -1.0(14) . . . . ?
C79 C80 C81 C82 177.4(8) . . . . ?
C79 C74 C75 C76 -0.6(14) . . . . ?
C79 C78 C77 C76 -1(2) . . . . ?
C95 C94 C93 C92 173.3(7) . . . . ?
C95 C94 C89 C90 -175.7(7) . . . . ?
C1 C2 C3 C4 -179.0(8) . . . . ?
C12 C11 C10 C9 -1.6(14) . . . . ?
C43 C38 C37 O8 -24.2(11) . . . . ?
C43 C38 C37 C36 159.7(8) . . . . ?
C86 C87 C88 C83 -1.2(13) . . . . ?
C88 C87 C86 C85 -0.8(14) . . . . ?
C22 N6 N5 C21 -163.9(7) . . . . ?
C22 C23 C28 O6 0.1(12) . . . . ?
C22 C23 C28 C27 179.9(8) . . . . ?
C13 C14 C9 C8 -177.7(7) . . . . ?
C13 C14 C9 C10 2.8(12) . . . . ?
C77 C78 C79 C80 179.3(10) . . . . ?
C77 C78 C79 C74 -0.5(17) . . . . ?
C55 C56 C57 C58 -1(2) . . . . ?
C18 C19 C20 N4 -0.7(12) . . . . ?
C18 C19 C20 C21 174.5(7) . . . . ?
C57 C58 C53 C52 -179.5(10) . . . . ?
C57 C58 C53 C54 1.9(17) . . . . ?
C57 C56 C55 C54 4(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_3
_database_code_depnum_ccdc_archive 'CCDC 1948750'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C103 H78 Gd3 N6 O16, 2(C H4 O), 2[CH4O], 3[CH2Cl2]'
_chemical_formula_sum            'C110 H100 Gd3 N6 O20 Cl6'
_chemical_formula_weight         2510.5
_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'
Gd Gd -0.1653 3.9035 '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                   16.9051(11)
_cell_length_b                   26.5476(18)
_cell_length_c                   24.844(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.078(3)
_cell_angle_gamma                90
_cell_volume                     11121.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73511
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11990
_reflns_number_total             21245
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 636 electrons were
found in a volume of 2847Å^3 in 1 voids per unit cell.
This is consistent with the presence of 2[CH4O] and 3[CH2Cl2] per Formula Unit
which account for 648 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.685
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         21245
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.016
_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)+(0.1290P)²+10.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2303
_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
2. Restrained distances
 H5-H17A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C100 \\sim C101 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C99 \\sim C98 \\sim C103: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C103) \\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C96(H96A,H96B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C59(H59), C62(H62), C76(H76), C60(H60), C56(H56), C88(H88),
 C55(H55), C77(H77), C63(H63), C87(H87), C58(H58), C54(H54), C31(H31), C40(H40),
  C18(H18), C36(H36), C10(H10), C61(H61), C71(H71), C27(H27), C41(H41),
 C39(H39), C24(H24), C43(H43), C26(H26), C78(H78), C19(H19), C25(H25), C22(H22),
  C30(H30), C57(H57), C84(H84), C72(H72), C66(H66), C69(H69), C81(H81),
 C42(H42), C29(H29), C13(H13), C75(H75), C51(H51), C8(H8), C48(H48), C92(H92),
 C70(H70), C89(H89), C12(H12), C91(H91), C74(H74), C4(H4), C17(H17), C5(H5A),
 C45(H45), C85(H85), C33(H33), C32(H32), C44(H44), C73(H73), C93(H93), C86(H86),
  C11(H11), C90(H90), C3(H3), C46(H46), C47(H47), C102(H102), C101(H101),
 C100(H100), C99(H99), C103(H103)
4.c Fitted hexagon refined as free rotating group:
 C102(C101,C100,C99,C98,C103)
4.d Idealised Me refined as rotating group:
 C105(H10A,H10B,H10C), C104(H10D,H10E,H10F)
4.e Idealised tetrahedral OH refined as rotating group:
 O18(H18A), O17(H17A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd2 Gd 0.61947(3) 0.60954(2) 0.29186(2) 0.02580(14) Uani 1 1 d . . . . .
Gd3 Gd 0.75208(3) 0.69381(2) 0.39228(2) 0.02876(15) Uani 1 1 d . . . . .
Gd1 Gd 0.52160(3) 0.62581(2) 0.14463(2) 0.03372(16) Uani 1 1 d . . . . .
O8 O 0.6067(5) 0.5596(2) 0.1259(3) 0.0413(19) Uani 1 1 d . . . . .
O11 O 0.5407(4) 0.5752(2) 0.3547(3) 0.0314(16) Uani 1 1 d . . . . .
O16 O 0.8124(4) 0.7234(3) 0.3161(3) 0.0350(17) Uani 1 1 d . . . . .
O12 O 0.6481(4) 0.5245(2) 0.2949(3) 0.0306(16) Uani 1 1 d . . . . .
O13 O 0.6328(4) 0.6968(2) 0.4378(3) 0.0333(17) Uani 1 1 d . . . . .
O10 O 0.5190(4) 0.7121(2) 0.1663(3) 0.0391(19) Uani 1 1 d . . . . .
O3 O 0.7222(4) 0.6113(2) 0.3647(3) 0.0265(15) Uani 1 1 d . . . . .
O15 O 0.8822(4) 0.6653(3) 0.3972(3) 0.0370(18) Uani 1 1 d . . . . .
O5 O 0.6449(4) 0.6927(2) 0.3241(3) 0.0266(15) Uani 1 1 d . . . . .
O2 O 0.6380(4) 0.6392(2) 0.2037(3) 0.0300(16) Uani 1 1 d . . . . .
O14 O 0.7789(4) 0.6666(3) 0.4803(3) 0.0357(17) Uani 1 1 d . . . . .
O7 O 0.4472(5) 0.5605(3) 0.1033(3) 0.050(2) Uani 1 1 d . . . . .
O9 O 0.3915(4) 0.6500(2) 0.1500(3) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.8159(4) 0.7692(3) 0.4338(3) 0.0408(19) Uani 1 1 d . . . . .
N4 N 0.6879(5) 0.7788(3) 0.3705(3) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.5166(5) 0.7216(3) 0.3082(4) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.480789 0.745636 0.308123 0.040 Uiso 1 1 calc DR . . . .
N1 N 0.6361(6) 0.6680(3) 0.1013(4) 0.035(2) Uani 1 1 d . . . . .
O18 O 1.0087(6) 0.5480(4) 0.2192(4) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.985305 0.522165 0.229278 0.099 Uiso 1 1 calc GR . . . .
N2 N 0.7732(6) 0.6326(3) 0.2082(4) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.819073 0.636839 0.194258 0.045 Uiso 1 1 calc R . . . .
O17 O 0.3807(6) 0.7811(3) 0.3248(4) 0.076(3) Uani 1 1 d . . . . .
H17A H 0.367205 0.757673 0.344995 0.113 Uiso 1 1 calc DGR . . . .
C59 C 0.4254(6) 0.5714(4) 0.4247(4) 0.033(2) Uani 1 1 d . . . . .
H59 H 0.437226 0.602107 0.407255 0.040 Uiso 1 1 calc R . . . .
C62 C 0.3886(7) 0.4828(4) 0.4765(5) 0.043(3) Uani 1 1 d . . . . .
H62 H 0.375280 0.452046 0.493122 0.052 Uiso 1 1 calc R . . . .
C76 C 0.3642(7) 0.7054(5) 0.5061(5) 0.050(3) Uani 1 1 d . . . . .
H76 H 0.310811 0.713930 0.511547 0.060 Uiso 1 1 calc R . . . .
C94 C 1.0153(6) 0.6394(4) 0.3923(4) 0.035(3) Uani 1 1 d . . . . .
C60 C 0.3667(6) 0.5709(4) 0.4595(5) 0.039(3) Uani 1 1 d . . . . .
H60 H 0.337258 0.600694 0.464912 0.047 Uiso 1 1 calc R . . . .
C56 C 0.5706(8) 0.8923(4) 0.2022(6) 0.057(4) Uani 1 1 d . . . . .
H56 H 0.594095 0.924678 0.206117 0.069 Uiso 1 1 calc R . . . .
C88 C 0.7584(8) 0.5836(4) 0.5961(5) 0.046(3) Uani 1 1 d . . . . .
H88 H 0.705130 0.589037 0.604603 0.055 Uiso 1 1 calc R . . . .
C55 C 0.4917(7) 0.8854(4) 0.2084(5) 0.046(3) Uani 1 1 d . . . . .
H55 H 0.459729 0.913195 0.217405 0.056 Uiso 1 1 calc R . . . .
C65 C 0.5327(6) 0.5324(4) 0.3759(4) 0.030(2) Uani 1 1 d . . . . .
C77 C 0.4137(7) 0.6869(4) 0.5485(4) 0.042(3) Uani 1 1 d . . . . .
H77 H 0.393355 0.681019 0.582642 0.050 Uiso 1 1 calc R . . . .
C53 C 0.5024(6) 0.7975(3) 0.1879(4) 0.032(2) Uani 1 1 d . . . . .
C63 C 0.4480(6) 0.4849(4) 0.4405(5) 0.038(3) Uani 1 1 d . . . . .
H63 H 0.475966 0.454721 0.433901 0.045 Uiso 1 1 calc R . . . .
C87 C 0.8042(10) 0.5518(5) 0.6274(6) 0.066(4) Uani 1 1 d . . . . .
H87 H 0.783482 0.535768 0.657473 0.079 Uiso 1 1 calc R . . . .
C58 C 0.5836(7) 0.8039(4) 0.1822(5) 0.044(3) Uani 1 1 d . . . . .
H58 H 0.616112 0.776391 0.173065 0.053 Uiso 1 1 calc R . . . .
C80 C 0.6079(7) 0.6758(4) 0.4806(4) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.7738(6) 0.5720(3) 0.3730(4) 0.028(2) Uani 1 1 d . . . . .
C54 C 0.4584(7) 0.8383(3) 0.2017(5) 0.042(3) Uani 1 1 d . . . . .
H54 H 0.403687 0.833965 0.206720 0.050 Uiso 1 1 calc R . . . .
C31 C 0.8257(9) 0.4377(5) 0.1309(6) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.876947 0.422889 0.133381 0.076 Uiso 1 1 calc R . . . .
C40 C 0.2395(7) 0.4843(5) 0.0566(6) 0.056(4) Uani 1 1 d . . . . .
H40 H 0.189515 0.493492 0.068877 0.067 Uiso 1 1 calc R . . . .
O1 O 0.5000(6) 0.6528(3) 0.0503(3) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.4997(6) 0.6710(3) 0.2933(4) 0.037(2) Uani 1 1 d . . . . .
C64 C 0.4688(6) 0.5280(3) 0.4138(4) 0.028(2) Uani 1 1 d . . . . .
C52 C 0.4685(6) 0.7453(3) 0.1759(4) 0.028(2) Uani 1 1 d . . . . .
O6 O 0.5113(4) 0.5868(2) 0.2292(3) 0.0287(16) Uani 1 1 d . . . . .
C21 C 0.5914(7) 0.7280(4) 0.3221(4) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.6145(8) 0.8681(4) 0.3432(5) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.589289 0.899124 0.333427 0.058 Uiso 1 1 calc R . . . .
C83 C 0.7861(7) 0.6086(4) 0.5520(4) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.6901(6) 0.4436(4) 0.3260(5) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.6384(6) 0.4886(4) 0.3296(4) 0.031(2) Uani 1 1 d . . . . .
C79 C 0.5239(7) 0.6838(4) 0.4905(4) 0.035(3) Uani 1 1 d . . . . .
C36 C 0.5299(7) 0.4905(4) 0.0948(4) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.530708 0.455730 0.085923 0.051 Uiso 1 1 calc R . . . .
C10 C 0.8739(6) 0.5179(4) 0.3407(5) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.907927 0.508613 0.313562 0.045 Uiso 1 1 calc R . . . .
C61 C 0.3495(7) 0.5273(4) 0.4873(5) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.311139 0.527938 0.513444 0.048 Uiso 1 1 calc R . . . .
C71 C 0.7897(9) 0.3612(4) 0.3173(6) 0.062(4) Uani 1 1 d . . . . .
H71 H 0.823762 0.332989 0.314541 0.074 Uiso 1 1 calc R . . . .
C27 C 0.4028(7) 0.5288(4) 0.2323(5) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.429256 0.505100 0.211290 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8220(6) 0.5580(4) 0.3306(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.7211(7) 0.8224(4) 0.3867(5) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.6278(9) 0.6892(4) 0.0524(5) 0.051(3) Uani 1 1 d . . . . .
C49 C 0.2631(7) 0.6853(4) 0.1536(5) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.6776(7) 0.4851(4) 0.1196(5) 0.038(3) Uani 1 1 d . . . . .
C41 C 0.2451(9) 0.4506(4) 0.0145(6) 0.058(4) Uani 1 1 d . . . . .
H41 H 0.197746 0.437583 -0.003158 0.070 Uiso 1 1 calc R . . . .
C39 C 0.3118(8) 0.5047(4) 0.0810(6) 0.057(4) Uani 1 1 d . . . . .
H39 H 0.309680 0.528763 0.109144 0.068 Uiso 1 1 calc R . . . .
C24 C 0.3206(7) 0.5982(5) 0.2898(5) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.290834 0.622116 0.308384 0.061 Uiso 1 1 calc R . . . .
C43 C 0.3852(8) 0.4538(4) 0.0224(5) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.434192 0.441773 0.010996 0.060 Uiso 1 1 calc R . . . .
C26 C 0.3304(8) 0.5173(4) 0.2488(6) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.308144 0.485041 0.240883 0.066 Uiso 1 1 calc R . . . .
C78 C 0.4937(7) 0.6767(4) 0.5411(4) 0.041(3) Uani 1 1 d . . . . .
H78 H 0.527694 0.664960 0.570556 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5796(7) 0.8235(4) 0.3252(5) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.530714 0.822819 0.303851 0.054 Uiso 1 1 calc R . . . .
C25 C 0.2889(7) 0.5515(4) 0.2767(6) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.237571 0.543046 0.287163 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7052(7) 0.6461(4) 0.1859(4) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.4273(7) 0.6595(4) 0.2907(4) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.390289 0.684770 0.299172 0.044 Uiso 1 1 calc R . . . .
C30 C 0.8128(7) 0.4815(5) 0.1561(6) 0.056(3) Uani 1 1 d . . . . .
H30 H 0.855021 0.496480 0.177678 0.067 Uiso 1 1 calc R . . . .
C50 C 0.3528(7) 0.6903(4) 0.1594(4) 0.037(3) Uani 1 1 d . . . . .
C57 C 0.6146(8) 0.8514(5) 0.1903(6) 0.056(4) Uani 1 1 d . . . . .
H57 H 0.669858 0.855972 0.187502 0.067 Uiso 1 1 calc R . . . .
C37 C 0.4571(7) 0.5154(4) 0.0885(4) 0.039(3) Uani 1 1 d . . . . .
C84 C 0.8653(7) 0.6002(4) 0.5410(5) 0.045(3) Uani 1 1 d . . . . .
H84 H 0.886711 0.617508 0.511823 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6041(7) 0.5136(4) 0.1138(4) 0.036(3) Uani 1 1 d . . . . .
C72 C 0.7743(8) 0.3912(4) 0.2737(6) 0.061(4) Uani 1 1 d . . . . .
H72 H 0.797080 0.383951 0.240707 0.074 Uiso 1 1 calc R . . . .
C38 C 0.3849(8) 0.4900(4) 0.0642(5) 0.041(3) Uani 1 1 d . U . . .
C66 C 0.5817(6) 0.4911(4) 0.3673(5) 0.036(3) Uani 1 1 d . . . . .
H66 H 0.575539 0.462142 0.389148 0.043 Uiso 1 1 calc R . . . .
C82 C 0.7398(6) 0.6438(4) 0.5146(4) 0.035(3) Uani 1 1 d . . . . .
C28 C 0.4397(6) 0.5752(4) 0.2458(5) 0.035(3) Uani 1 1 d . . . . .
C69 C 0.7061(7) 0.4119(4) 0.3688(5) 0.041(3) Uani 1 1 d . . . . .
H69 H 0.681799 0.418184 0.401436 0.049 Uiso 1 1 calc R . . . .
C95 C 0.9433(7) 0.6679(4) 0.3695(4) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.6208(6) 0.7794(4) 0.3402(4) 0.032(2) Uani 1 1 d . . . . .
C81 C 0.6580(7) 0.6486(4) 0.5175(5) 0.040(3) Uani 1 1 d . . . . .
H81 H 0.634560 0.632330 0.546478 0.048 Uiso 1 1 calc R . . . .
C42 C 0.3148(8) 0.4358(5) -0.0019(5) 0.052(3) Uani 1 1 d . U . . .
H42 H 0.316020 0.412539 -0.030903 0.062 Uiso 1 1 calc R . . . .
C29 C 0.7404(8) 0.5051(4) 0.1515(5) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.733334 0.535665 0.170531 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7787(6) 0.5462(4) 0.4211(5) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.746225 0.555658 0.449097 0.044 Uiso 1 1 calc R . . . .
C75 C 0.3934(7) 0.7113(4) 0.4555(5) 0.044(3) Uani 1 1 d . . . . .
H75 H 0.359155 0.722632 0.426015 0.053 Uiso 1 1 calc R . . . .
C51 C 0.3869(7) 0.7366(4) 0.1735(4) 0.036(3) Uani 1 1 d . . . . .
H51 H 0.352956 0.763588 0.181972 0.044 Uiso 1 1 calc R . . . .
C8 C 0.8196(6) 0.5838(4) 0.2786(4) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.864553 0.580888 0.257949 0.040 Uiso 1 1 calc R . . . .
C48 C 0.2154(9) 0.7245(6) 0.1373(7) 0.074(5) Uani 1 1 d . . . . .
H48 H 0.238340 0.756600 0.131792 0.088 Uiso 1 1 calc R . . . .
C97 C 0.8782(7) 0.7225(4) 0.2971(5) 0.038(3) Uani 1 1 d . . . . .
C92 C 1.1574(8) 0.6269(5) 0.4026(6) 0.060(4) Uani 1 1 d . . . . .
H92 H 1.209843 0.637006 0.396344 0.072 Uiso 1 1 calc R . . . .
C70 C 0.7564(8) 0.3708(4) 0.3664(5) 0.049(3) Uani 1 1 d . . . . .
H70 H 0.768006 0.349939 0.396954 0.059 Uiso 1 1 calc R . . . .
C89 C 1.0069(7) 0.5978(4) 0.4247(5) 0.043(3) Uani 1 1 d . . . . .
H89 H 0.955204 0.588124 0.433290 0.052 Uiso 1 1 calc R . . . .
C12 C 0.8311(7) 0.5063(4) 0.4287(5) 0.040(3) Uani 1 1 d . . . . .
H12 H 0.834834 0.489188 0.462389 0.048 Uiso 1 1 calc R . . . .
C91 C 1.1438(8) 0.5846(6) 0.4337(6) 0.064(4) Uani 1 1 d . . . . .
H91 H 1.187699 0.565034 0.447485 0.077 Uiso 1 1 calc R . . . .
C23 C 0.3971(6) 0.6100(4) 0.2755(5) 0.037(3) Uani 1 1 d . . . . .
C15 C 0.7979(8) 0.8205(4) 0.4209(6) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.840858 0.835404 0.400994 0.063 Uiso 1 1 calc R . . . .
H15B H 0.793232 0.840083 0.454410 0.063 Uiso 1 1 calc R . . . .
C96 C 0.9456(6) 0.6961(4) 0.3208(5) 0.036(3) Uani 1 1 d . . . . .
H96A H 0.962786 0.672588 0.293005 0.043 Uiso 1 1 calc R . . . .
H96B H 0.988518 0.721301 0.326943 0.043 Uiso 1 1 calc R . . . .
C74 C 0.4702(7) 0.7011(4) 0.4480(5) 0.041(3) Uani 1 1 d . . . . .
H74 H 0.488843 0.705646 0.413109 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5490(9) 0.6839(5) 0.0228(5) 0.059(4) Uani 1 1 d . . . . .
H1A H 0.524076 0.717512 0.018096 0.071 Uiso 1 1 calc R . . . .
H1B H 0.555545 0.669723 -0.013472 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7041(8) 0.6717(4) 0.1316(5) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.7601(9) 0.7217(5) 0.0638(6) 0.066(4) Uani 1 1 d . U . . .
H4 H 0.802313 0.740984 0.051214 0.079 Uiso 1 1 calc R . . . .
C17 C 0.6830(8) 0.8689(4) 0.3740(5) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.705412 0.899809 0.387001 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7687(9) 0.6978(5) 0.1130(5) 0.064(4) Uani 1 1 d . . . . .
H5A H 0.817885 0.698991 0.134004 0.077 Uiso 1 1 calc R . . . .
C45 C 0.1474(10) 0.6332(6) 0.1563(6) 0.077(5) Uani 1 1 d . . . . .
H45 H 0.122966 0.601883 0.163198 0.092 Uiso 1 1 calc R . . . .
C85 C 0.9135(9) 0.5667(6) 0.5724(6) 0.067(4) Uani 1 1 d . . . . .
H85 H 0.966776 0.560336 0.564690 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6950(9) 0.4403(4) 0.0944(6) 0.064(4) Uani 1 1 d . . . . .
H33 H 0.655069 0.426164 0.070117 0.076 Uiso 1 1 calc R . . . .
C32 C 0.7646(10) 0.4150(5) 0.1019(7) 0.077(5) Uani 1 1 d . . . . .
H32 H 0.770468 0.382326 0.087218 0.092 Uiso 1 1 calc R . . . .
N3 N 0.7622(5) 0.6095(3) 0.2596(3) 0.0283(19) Uani 1 1 d . . . . .
C44 C 0.2295(8) 0.6378(4) 0.1619(5) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.262033 0.609451 0.171149 0.061 Uiso 1 1 calc R . . . .
C73 C 0.7245(7) 0.4331(4) 0.2777(5) 0.042(3) Uani 1 1 d . . . . .
H73 H 0.714024 0.454419 0.247328 0.051 Uiso 1 1 calc R . . . .
C93 C 1.0926(7) 0.6541(5) 0.3811(6) 0.058(4) Uani 1 1 d . . . . .
H93 H 1.100240 0.682536 0.358810 0.070 Uiso 1 1 calc R . . . .
C86 C 0.8799(11) 0.5431(5) 0.6154(6) 0.074(5) Uani 1 1 d . . . . .
H86 H 0.911205 0.520103 0.637089 0.089 Uiso 1 1 calc R . . . .
C11 C 0.8782(6) 0.4908(4) 0.3885(6) 0.049(4) Uani 1 1 d . . . . .
H11 H 0.912443 0.462556 0.393545 0.059 Uiso 1 1 calc R . . . .
C90 C 1.0694(7) 0.5705(5) 0.4447(6) 0.056(4) Uani 1 1 d . . . . .
H90 H 1.061579 0.541624 0.466348 0.068 Uiso 1 1 calc R . . . .
C3 C 0.6890(9) 0.7172(5) 0.0328(6) 0.062(4) Uani 1 1 d . . . . .
H3 H 0.682186 0.733108 -0.001428 0.074 Uiso 1 1 calc R . . . .
C105 C 1.0502(9) 0.5728(6) 0.2665(7) 0.081(5) Uani 1 1 d . . . . .
H10A H 1.092047 0.594792 0.254500 0.121 Uiso 1 1 calc GR . . . .
H10B H 1.073808 0.547118 0.291045 0.121 Uiso 1 1 calc GR . . . .
H10C H 1.012235 0.592925 0.285435 0.121 Uiso 1 1 calc GR . . . .
C46 C 0.1023(11) 0.6736(7) 0.1410(8) 0.093(5) Uani 1 1 d . U . . .
H46 H 0.046202 0.670256 0.138868 0.111 Uiso 1 1 calc R . . . .
C47 C 0.1341(10) 0.7187(6) 0.1285(8) 0.085(5) Uani 1 1 d . U . . .
H47 H 0.101630 0.745443 0.114228 0.102 Uiso 1 1 calc R . . . .
C104 C 0.3875(11) 0.8259(6) 0.3544(8) 0.108(7) Uani 1 1 d . . . . .
H10D H 0.394360 0.854180 0.329736 0.162 Uiso 1 1 calc GR . . . .
H10E H 0.433552 0.823874 0.380551 0.162 Uiso 1 1 calc GR . . . .
H10F H 0.339408 0.831117 0.373454 0.162 Uiso 1 1 calc GR . . . .
C102 C 0.9656(5) 0.7829(4) 0.1756(4) 0.103(5) Uani 1 1 d . U . . .
H102 H 1.013476 0.783126 0.157677 0.124 Uiso 1 1 calc R . . . .
C101 C 0.9028(7) 0.8136(4) 0.1573(4) 0.093(4) Uani 1 1 d G U . . .
H101 H 0.907636 0.834868 0.126986 0.111 Uiso 1 1 calc R . . . .
C100 C 0.8328(6) 0.8133(4) 0.1835(4) 0.097(4) Uani 1 1 d G U . . .
H100 H 0.789827 0.834262 0.171057 0.116 Uiso 1 1 calc R . . . .
C99 C 0.8257(5) 0.7822(4) 0.2279(4) 0.087(4) Uani 1 1 d G U . . .
H99 H 0.777858 0.781914 0.245818 0.105 Uiso 1 1 calc R . . . .
C98 C 0.8886(5) 0.7514(4) 0.2462(4) 0.064(3) Uani 1 1 d G U . . .
C103 C 0.9585(5) 0.7518(4) 0.2200(4) 0.085(4) Uani 1 1 d G U . . .
H103 H 1.001507 0.730777 0.232440 0.101 Uiso 1 1 calc R . . . .


_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
Gd2 O11 2.310(7) . ?
Gd2 O12 2.308(6) . ?
Gd2 O3 2.418(6) . ?
Gd2 O5 2.377(6) . ?
Gd2 O2 2.369(7) . ?
Gd2 N6 2.602(9) . ?
Gd2 O6 2.393(6) . ?
Gd2 N3 2.597(8) . ?
Gd3 O16 2.347(7) . ?
Gd3 O13 2.383(7) . ?
Gd3 O3 2.339(6) . ?
Gd3 O15 2.321(7) . ?
Gd3 O5 2.391(6) . ?
Gd3 O14 2.316(7) . ?
Gd3 O4 2.464(7) . ?
Gd3 N4 2.545(8) . ?
Gd1 O8 2.339(7) . ?
Gd1 O10 2.355(7) . ?
Gd1 O2 2.397(7) . ?
Gd1 O7 2.336(7) . ?
Gd1 O9 2.304(8) . ?
Gd1 N1 2.541(9) . ?
Gd1 O1 2.453(8) . ?
Gd1 O6 2.360(7) . ?
O8 C35 1.257(12) . ?
O11 C65 1.264(11) . ?
O16 C97 1.239(13) . ?
O12 C67 1.304(11) . ?
O13 C80 1.296(12) . ?
O10 C52 1.261(11) . ?
O3 C14 1.367(11) . ?
O15 C95 1.282(13) . ?
O5 C21 1.302(12) . ?
O2 C7 1.262(12) . ?
O14 C82 1.268(12) . ?
O7 C37 1.268(12) . ?
O9 C50 1.283(12) . ?
O4 C15 1.427(13) . ?
N4 C16 1.337(13) . ?
N4 C20 1.315(13) . ?
N5 H5 0.8800 . ?
N5 N6 1.416(11) . ?
N5 C21 1.298(13) . ?
N1 C2 1.336(14) . ?
N1 C6 1.333(15) . ?
O18 H18A 0.8400 . ?
O18 C105 1.480(17) . ?
N2 H2 0.8800 . ?
N2 C7 1.291(13) . ?
N2 N3 1.438(11) . ?
O17 H17A 0.8400 . ?
O17 C104 1.398(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.362(14) . ?
C59 C64 1.403(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(15) . ?
C62 C61 1.389(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(16) . ?
C76 C75 1.392(16) . ?
C94 C95 1.508(14) . ?
C94 C89 1.381(15) . ?
C94 C93 1.410(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(15) . ?
C56 H56 0.9500 . ?
C56 C55 1.366(18) . ?
C56 C57 1.359(18) . ?
C88 H88 0.9500 . ?
C88 C87 1.353(17) . ?
C88 C83 1.390(16) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(14) . ?
C65 C64 1.487(14) . ?
C65 C66 1.400(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.405(16) . ?
C53 C58 1.401(15) . ?
C53 C54 1.371(15) . ?
C53 C52 1.520(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(14) . ?
C87 H87 0.9500 . ?
C87 C86 1.35(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(15) . ?
C80 C79 1.474(15) . ?
C80 C81 1.402(15) . ?
C14 C9 1.425(15) . ?
C14 C13 1.377(14) . ?
C54 H54 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.344(17) . ?
C31 C32 1.36(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(18) . ?
C40 C39 1.432(17) . ?
O1 C1 1.383(15) . ?
N6 C22 1.259(13) . ?
C52 C51 1.397(14) . ?
O6 C28 1.342(12) . ?
C21 C20 1.509(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(15) . ?
C18 C17 1.343(17) . ?
C83 C84 1.404(16) . ?
C83 C82 1.500(15) . ?
C68 C67 1.487(13) . ?
C68 C69 1.368(15) . ?
C68 C73 1.399(15) . ?
C67 C66 1.389(15) . ?
C79 C78 1.403(15) . ?
C79 C74 1.418(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(16) . ?
C36 C35 1.445(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(14) . ?
C10 C11 1.386(16) . ?
C61 H61 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.355(19) . ?
C71 C70 1.402(18) . ?
C27 H27 0.9500 . ?
C27 C26 1.352(17) . ?
C27 C28 1.411(14) . ?
C9 C8 1.460(14) . ?
C16 C15 1.500(16) . ?
C16 C17 1.418(15) . ?
C2 C1 1.482(19) . ?
C2 C3 1.391(18) . ?
C49 C50 1.519(16) . ?
C49 C48 1.362(18) . ?
C49 C44 1.405(15) . ?
C34 C35 1.453(14) . ?
C34 C29 1.385(17) . ?
C34 C33 1.386(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.334(18) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(16) . ?
C24 C23 1.400(16) . ?
C43 H43 0.9500 . ?
C43 C38 1.415(15) . ?
C43 C42 1.381(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.366(18) . ?
C78 H78 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.399(14) . ?
C25 H25 0.9500 . ?
C7 C6 1.510(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.450(15) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(17) . ?
C50 C51 1.392(14) . ?
C57 H57 0.9500 . ?
C37 C38 1.485(16) . ?
C84 H84 0.9500 . ?
C84 C85 1.406(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.402(15) . ?
C66 H66 0.9500 . ?
C82 C81 1.397(15) . ?
C28 C23 1.413(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(15) . ?
C95 C96 1.427(15) . ?
C81 H81 0.9500 . ?
C42 H42 0.9500 . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.384(14) . ?
C75 H75 0.9500 . ?
C75 C74 1.352(15) . ?
C51 H51 0.9500 . ?
C8 H8 0.9500 . ?
C8 N3 1.251(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.38(2) . ?
C97 C96 1.427(15) . ?
C97 C98 1.502(12) . ?
C92 H92 0.9500 . ?
C92 C91 1.391(18) . ?
C92 C93 1.387(17) . ?
C70 H70 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.348(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(17) . ?
C91 H91 0.9500 . ?
C91 C90 1.359(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C74 H74 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 C5 1.399(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(17) . ?
C4 C3 1.38(2) . ?
C17 H17 0.9500 . ?
C5 H5A 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.390(19) . ?
C45 C46 1.35(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.356(19) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C73 H73 0.9500 . ?
C93 H93 0.9500 . ?
C86 H86 0.9500 . ?
C11 H11 0.9500 . ?
C90 H90 0.9500 . ?
C3 H3 0.9500 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C102 C103 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 C103 1.3900 . ?
C103 H103 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Gd2 O3 85.4(2) . . ?
O11 Gd2 O5 103.7(2) . . ?
O11 Gd2 O2 151.2(2) . . ?
O11 Gd2 N6 75.6(2) . . ?
O11 Gd2 O6 83.7(2) . . ?
O11 Gd2 N3 143.3(2) . . ?
O12 Gd2 O11 73.8(2) . . ?
O12 Gd2 O3 81.8(2) . . ?
O12 Gd2 O5 149.8(2) . . ?
O12 Gd2 O2 108.3(2) . . ?
O12 Gd2 N6 140.7(3) . . ?
O12 Gd2 O6 85.6(2) . . ?
O12 Gd2 N3 79.2(2) . . ?
O3 Gd2 N6 119.7(2) . . ?
O3 Gd2 N3 66.3(2) . . ?
O5 Gd2 O3 68.1(2) . . ?
O5 Gd2 N6 62.3(2) . . ?
O5 Gd2 O6 124.4(2) . . ?
O5 Gd2 N3 87.4(2) . . ?
O2 Gd2 O3 123.4(2) . . ?
O2 Gd2 O5 88.3(2) . . ?
O2 Gd2 N6 87.6(3) . . ?
O2 Gd2 O6 68.2(2) . . ?
O2 Gd2 N3 61.8(2) . . ?
O6 Gd2 O3 165.2(2) . . ?
O6 Gd2 N6 66.9(3) . . ?
O6 Gd2 N3 118.9(2) . . ?
N3 Gd2 N6 138.2(3) . . ?
O16 Gd3 O13 143.3(2) . . ?
O16 Gd3 O5 77.6(2) . . ?
O16 Gd3 O4 82.1(3) . . ?
O16 Gd3 N4 74.6(3) . . ?
O13 Gd3 O5 73.3(2) . . ?
O13 Gd3 O4 97.7(2) . . ?
O13 Gd3 N4 73.1(3) . . ?
O3 Gd3 O16 100.1(2) . . ?
O3 Gd3 O13 89.9(2) . . ?
O3 Gd3 O5 69.1(2) . . ?
O3 Gd3 O4 164.1(2) . . ?
O3 Gd3 N4 133.4(2) . . ?
O15 Gd3 O16 71.7(2) . . ?
O15 Gd3 O13 144.8(2) . . ?
O15 Gd3 O3 84.0(2) . . ?
O15 Gd3 O5 134.5(2) . . ?
O15 Gd3 O4 81.8(3) . . ?
O15 Gd3 N4 133.5(3) . . ?
O5 Gd3 O4 126.4(2) . . ?
O5 Gd3 N4 64.5(2) . . ?
O14 Gd3 O16 142.9(3) . . ?
O14 Gd3 O13 71.2(2) . . ?
O14 Gd3 O3 90.5(2) . . ?
O14 Gd3 O15 74.2(3) . . ?
O14 Gd3 O5 138.8(2) . . ?
O14 Gd3 O4 78.9(2) . . ?
O14 Gd3 N4 121.9(3) . . ?
O4 Gd3 N4 62.4(3) . . ?
O8 Gd1 O10 142.9(2) . . ?
O8 Gd1 O2 75.1(2) . . ?
O8 Gd1 N1 75.4(3) . . ?
O8 Gd1 O1 94.6(3) . . ?
O8 Gd1 O6 86.1(2) . . ?
O10 Gd1 O2 75.1(2) . . ?
O10 Gd1 N1 72.3(3) . . ?
O10 Gd1 O1 86.0(3) . . ?
O10 Gd1 O6 102.7(3) . . ?
O2 Gd1 N1 65.0(3) . . ?
O2 Gd1 O1 127.0(3) . . ?
O7 Gd1 O8 71.0(3) . . ?
O7 Gd1 O10 143.5(2) . . ?
O7 Gd1 O2 140.6(2) . . ?
O7 Gd1 N1 122.9(3) . . ?
O7 Gd1 O1 76.0(3) . . ?
O7 Gd1 O6 89.7(3) . . ?
O9 Gd1 O8 145.5(2) . . ?
O9 Gd1 O10 71.5(2) . . ?
O9 Gd1 O2 132.0(2) . . ?
O9 Gd1 O7 75.3(3) . . ?
O9 Gd1 N1 131.3(3) . . ?
O9 Gd1 O1 84.0(3) . . ?
O9 Gd1 O6 86.6(2) . . ?
O1 Gd1 N1 62.1(3) . . ?
O6 Gd1 O2 68.2(2) . . ?
O6 Gd1 N1 132.6(3) . . ?
O6 Gd1 O1 164.5(3) . . ?
C35 O8 Gd1 139.9(7) . . ?
C65 O11 Gd2 136.1(6) . . ?
C97 O16 Gd3 138.9(7) . . ?
C67 O12 Gd2 134.5(6) . . ?
C80 O13 Gd3 135.2(7) . . ?
C52 O10 Gd1 138.3(6) . . ?
Gd3 O3 Gd2 111.5(2) . . ?
C14 O3 Gd2 120.9(5) . . ?
C14 O3 Gd3 123.3(5) . . ?
C95 O15 Gd3 138.7(7) . . ?
Gd2 O5 Gd3 111.1(2) . . ?
C21 O5 Gd2 123.3(6) . . ?
C21 O5 Gd3 120.5(6) . . ?
Gd2 O2 Gd1 111.1(3) . . ?
C7 O2 Gd2 123.7(6) . . ?
C7 O2 Gd1 121.8(7) . . ?
C82 O14 Gd3 134.9(7) . . ?
C37 O7 Gd1 138.6(8) . . ?
C50 O9 Gd1 138.1(7) . . ?
C15 O4 Gd3 127.0(6) . . ?
C16 N4 Gd3 122.7(7) . . ?
C20 N4 Gd3 118.1(6) . . ?
C20 N4 C16 119.2(9) . . ?
N6 N5 H5 124.2 . . ?
C21 N5 H5 124.2 . . ?
C21 N5 N6 111.7(8) . . ?
C2 N1 Gd1 122.5(8) . . ?
C6 N1 Gd1 116.5(7) . . ?
C6 N1 C2 120.8(11) . . ?
C105 O18 H18A 109.5 . . ?
C7 N2 H2 125.3 . . ?
C7 N2 N3 109.5(8) . . ?
N3 N2 H2 125.3 . . ?
C104 O17 H17A 109.5 . . ?
C60 C59 H59 119.1 . . ?
C60 C59 C64 121.9(10) . . ?
C64 C59 H59 119.1 . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C61 C62 C63 117.8(10) . . ?
C77 C76 H76 120.2 . . ?
C77 C76 C75 119.5(11) . . ?
C75 C76 H76 120.2 . . ?
C89 C94 C95 120.5(10) . . ?
C89 C94 C93 118.1(10) . . ?
C93 C94 C95 121.4(10) . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 120.9(10) . . ?
C61 C60 H60 119.5 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
C57 C56 C55 118.2(11) . . ?
C87 C88 H88 118.7 . . ?
C87 C88 C83 122.6(13) . . ?
C83 C88 H88 118.7 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0(11) . . ?
C54 C55 H55 120.0 . . ?
O11 C65 C64 116.0(9) . . ?
O11 C65 C66 123.9(9) . . ?
C66 C65 C64 120.0(9) . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(11) . . ?
C78 C77 H77 119.9 . . ?
C58 C53 C52 116.6(9) . . ?
C54 C53 C58 118.8(9) . . ?
C54 C53 C52 124.5(10) . . ?
C62 C63 H63 117.9 . . ?
C64 C63 C62 124.1(10) . . ?
C64 C63 H63 117.9 . . ?
C88 C87 H87 120.2 . . ?
C88 C87 C86 119.5(14) . . ?
C86 C87 H87 120.2 . . ?
C53 C58 H58 121.3 . . ?
C57 C58 C53 117.5(11) . . ?
C57 C58 H58 121.3 . . ?
O13 C80 C79 116.5(9) . . ?
O13 C80 C81 122.8(10) . . ?
C81 C80 C79 120.6(10) . . ?
O3 C14 C9 118.8(9) . . ?
O3 C14 C13 120.6(10) . . ?
C13 C14 C9 120.7(9) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.7(12) . . ?
C53 C54 H54 119.2 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(13) . . ?
C32 C31 H31 120.4 . . ?
C41 C40 H40 121.2 . . ?
C41 C40 C39 117.5(13) . . ?
C39 C40 H40 121.2 . . ?
C1 O1 Gd1 126.4(8) . . ?
N5 N6 Gd2 117.1(6) . . ?
C22 N6 Gd2 127.0(7) . . ?
C22 N6 N5 114.8(9) . . ?
C59 C64 C65 118.1(9) . . ?
C63 C64 C59 115.7(10) . . ?
C63 C64 C65 126.2(9) . . ?
O10 C52 C53 115.0(9) . . ?
O10 C52 C51 123.8(9) . . ?
C51 C52 C53 121.0(9) . . ?
Gd1 O6 Gd2 111.5(3) . . ?
C28 O6 Gd2 121.5(6) . . ?
C28 O6 Gd1 120.0(6) . . ?
O5 C21 C20 115.3(9) . . ?
N5 C21 O5 125.1(9) . . ?
N5 C21 C20 119.5(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(10) . . ?
C88 C83 C84 117.3(10) . . ?
C88 C83 C82 126.6(11) . . ?
C84 C83 C82 116.1(10) . . ?
C69 C68 C67 122.2(10) . . ?
C69 C68 C73 118.1(10) . . ?
C73 C68 C67 119.6(10) . . ?
O12 C67 C68 116.5(9) . . ?
O12 C67 C66 122.5(9) . . ?
C66 C67 C68 121.0(9) . . ?
C78 C79 C80 123.1(10) . . ?
C78 C79 C74 117.2(10) . . ?
C74 C79 C80 119.7(10) . . ?
C37 C36 H36 117.5 . . ?
C37 C36 C35 125.0(10) . . ?
C35 C36 H36 117.5 . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C11 C10 C9 123.1(11) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 C62 119.5(10) . . ?
C60 C61 H61 120.2 . . ?
C72 C71 H71 119.3 . . ?
C72 C71 C70 121.4(12) . . ?
C70 C71 H71 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(12) . . ?
C28 C27 H27 119.3 . . ?
C14 C9 C8 123.4(9) . . ?
C10 C9 C14 116.9(10) . . ?
C10 C9 C8 119.8(10) . . ?
N4 C16 C15 118.0(9) . . ?
N4 C16 C17 120.9(10) . . ?
C17 C16 C15 121.0(10) . . ?
N1 C2 C1 116.4(11) . . ?
N1 C2 C3 120.7(13) . . ?
C3 C2 C1 122.8(11) . . ?
C48 C49 C50 121.9(11) . . ?
C48 C49 C44 119.5(12) . . ?
C44 C49 C50 118.5(11) . . ?
C29 C34 C35 118.2(10) . . ?
C29 C34 C33 114.1(11) . . ?
C33 C34 C35 127.6(12) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(13) . . ?
C42 C41 H41 119.0 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.2(12) . . ?
C38 C39 H39 119.4 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.4(13) . . ?
C23 C24 H24 120.3 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C38 120.6(13) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(11) . . ?
C25 C26 H26 119.6 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(10) . . ?
C79 C78 H78 119.8 . . ?
C18 C19 H19 122.0 . . ?
C18 C19 C20 116.0(10) . . ?
C20 C19 H19 122.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(12) . . ?
C26 C25 H25 119.6 . . ?
O2 C7 N2 127.2(10) . . ?
O2 C7 C6 115.1(10) . . ?
N2 C7 C6 117.6(10) . . ?
N6 C22 H22 118.1 . . ?
N6 C22 C23 123.8(10) . . ?
C23 C22 H22 118.1 . . ?
C31 C30 H30 119.0 . . ?
C31 C30 C29 122.0(14) . . ?
C29 C30 H30 119.0 . . ?
O9 C50 C49 115.4(9) . . ?
O9 C50 C51 125.1(11) . . ?
C51 C50 C49 119.6(10) . . ?
C56 C57 C58 123.8(12) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 H57 118.1 . . ?
O7 C37 C36 123.3(11) . . ?
O7 C37 C38 115.2(10) . . ?
C36 C37 C38 121.5(10) . . ?
C83 C84 H84 119.5 . . ?
C83 C84 C85 120.9(13) . . ?
C85 C84 H84 119.5 . . ?
O8 C35 C36 120.4(10) . . ?
O8 C35 C34 117.7(10) . . ?
C36 C35 C34 121.9(10) . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.5(13) . . ?
C73 C72 H72 120.3 . . ?
C39 C38 C43 117.4(12) . . ?
C39 C38 C37 118.3(11) . . ?
C43 C38 C37 124.2(12) . . ?
C65 C66 H66 117.1 . . ?
C67 C66 C65 125.7(10) . . ?
C67 C66 H66 117.1 . . ?
O14 C82 C83 116.2(10) . . ?
O14 C82 C81 123.9(10) . . ?
C81 C82 C83 119.9(10) . . ?
O6 C28 C27 121.5(10) . . ?
O6 C28 C23 121.0(9) . . ?
C27 C28 C23 117.5(11) . . ?
C68 C69 H69 118.7 . . ?
C68 C69 C70 122.6(12) . . ?
C70 C69 H69 118.7 . . ?
O15 C95 C94 115.6(9) . . ?
O15 C95 C96 123.7(10) . . ?
C96 C95 C94 120.7(10) . . ?
N4 C20 C21 114.3(9) . . ?
N4 C20 C19 123.7(9) . . ?
C19 C20 C21 122.0(9) . . ?
C80 C81 H81 117.8 . . ?
C82 C81 C80 124.5(11) . . ?
C82 C81 H81 117.8 . . ?
C41 C42 C43 121.1(13) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C34 C29 H29 119.5 . . ?
C30 C29 C34 121.0(12) . . ?
C30 C29 H29 119.5 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(11) . . ?
C12 C13 H13 120.1 . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.5(11) . . ?
C74 C75 H75 119.7 . . ?
C52 C51 H51 118.4 . . ?
C50 C51 C52 123.1(10) . . ?
C50 C51 H51 118.4 . . ?
C9 C8 H8 117.9 . . ?
N3 C8 C9 124.2(10) . . ?
N3 C8 H8 117.9 . . ?
C49 C48 H48 119.2 . . ?
C49 C48 C47 121.5(14) . . ?
C47 C48 H48 119.2 . . ?
O16 C97 C96 124.4(10) . . ?
O16 C97 C98 118.2(9) . . ?
C96 C97 C98 117.4(10) . . ?
C91 C92 H92 120.7 . . ?
C93 C92 H92 120.7 . . ?
C93 C92 C91 118.5(13) . . ?
C71 C70 H70 121.1 . . ?
C69 C70 C71 117.8(11) . . ?
C69 C70 H70 121.1 . . ?
C94 C89 H89 118.8 . . ?
C90 C89 C94 122.4(12) . . ?
C90 C89 H89 118.8 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.6(11) . . ?
C11 C12 H12 119.2 . . ?
C92 C91 H91 119.1 . . ?
C90 C91 C92 121.8(13) . . ?
C90 C91 H91 119.1 . . ?
C24 C23 C22 116.8(11) . . ?
C24 C23 C28 120.0(11) . . ?
C28 C23 C22 123.1(10) . . ?
O4 C15 C16 108.7(9) . . ?
O4 C15 H15A 109.9 . . ?
O4 C15 H15B 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C95 C96 C97 122.5(10) . . ?
C95 C96 H96A 106.7 . . ?
C95 C96 H96B 106.7 . . ?
C97 C96 H96A 106.7 . . ?
C97 C96 H96B 106.7 . . ?
H96A C96 H96B 106.6 . . ?
C79 C74 H74 119.0 . . ?
C75 C74 C79 122.1(11) . . ?
C75 C74 H74 119.0 . . ?
O1 C1 C2 111.0(10) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C6 C7 115.2(10) . . ?
N1 C6 C5 120.9(11) . . ?
C5 C6 C7 123.9(12) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(13) . . ?
C3 C4 H4 120.4 . . ?
C18 C17 C16 118.2(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 C6 119.0(14) . . ?
C4 C5 H5A 120.5 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.8(14) . . ?
C84 C85 H85 121.3 . . ?
C86 C85 C84 117.4(14) . . ?
C86 C85 H85 121.3 . . ?
C34 C33 H33 117.5 . . ?
C32 C33 C34 124.9(14) . . ?
C32 C33 H33 117.5 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.3(13) . . ?
C33 C32 H32 120.9 . . ?
N2 N3 Gd2 117.0(6) . . ?
C8 N3 Gd2 126.6(7) . . ?
C8 N3 N2 115.0(9) . . ?
C49 C44 H44 120.8 . . ?
C45 C44 C49 118.3(13) . . ?
C45 C44 H44 120.8 . . ?
C68 C73 C72 120.5(11) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C94 C93 H93 120.1 . . ?
C92 C93 C94 119.8(12) . . ?
C92 C93 H93 120.1 . . ?
C87 C86 C85 122.3(13) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.8(10) . . ?
C12 C11 H11 121.1 . . ?
C89 C90 C91 119.3(13) . . ?
C89 C90 H90 120.4 . . ?
C91 C90 H90 120.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(12) . . ?
C4 C3 H3 120.3 . . ?
O18 C105 H10A 109.5 . . ?
O18 C105 H10B 109.5 . . ?
O18 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.6(17) . . ?
C47 C46 H46 118.7 . . ?
C48 C47 H47 121.1 . . ?
C46 C47 C48 117.8(16) . . ?
C46 C47 H47 121.1 . . ?
O17 C104 H10D 109.5 . . ?
O17 C104 H10E 109.5 . . ?
O17 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 C97 116.3(7) . . ?
C99 C98 C103 120.0 . . ?
C103 C98 C97 123.5(7) . . ?
C102 C103 H103 120.0 . . ?
C98 C103 C102 120.0 . . ?
C98 C103 H103 120.0 . . ?

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
Gd2 O11 C65 C64 -176.9(6) . . . . ?
Gd2 O11 C65 C66 5.6(16) . . . . ?
Gd2 O12 C67 C68 -158.4(7) . . . . ?
Gd2 O12 C67 C66 23.1(15) . . . . ?
Gd2 O3 C14 C9 58.9(10) . . . . ?
Gd2 O3 C14 C13 -120.6(8) . . . . ?
Gd2 O5 C21 N5 8.0(14) . . . . ?
Gd2 O5 C21 C20 -174.9(6) . . . . ?
Gd2 O2 C7 N2 9.8(15) . . . . ?
Gd2 O2 C7 C6 -172.2(7) . . . . ?
Gd2 N6 C22 C23 -13.0(15) . . . . ?
Gd2 O6 C28 C27 -124.0(9) . . . . ?
Gd2 O6 C28 C23 58.8(12) . . . . ?
Gd3 O16 C97 C96 3.3(18) . . . . ?
Gd3 O16 C97 C98 -175.9(7) . . . . ?
Gd3 O13 C80 C79 -172.5(6) . . . . ?
Gd3 O13 C80 C81 10.4(16) . . . . ?
Gd3 O3 C14 C9 -95.7(9) . . . . ?
Gd3 O3 C14 C13 84.8(10) . . . . ?
Gd3 O15 C95 C94 -178.0(7) . . . . ?
Gd3 O15 C95 C96 2.9(17) . . . . ?
Gd3 O5 C21 N5 -144.4(8) . . . . ?
Gd3 O5 C21 C20 32.6(11) . . . . ?
Gd3 O14 C82 C83 146.1(7) . . . . ?
Gd3 O14 C82 C81 -31.6(16) . . . . ?
Gd3 O4 C15 C16 12.9(15) . . . . ?
Gd3 N4 C16 C15 -2.3(15) . . . . ?
Gd3 N4 C16 C17 -179.6(9) . . . . ?
Gd3 N4 C20 C21 -0.3(12) . . . . ?
Gd3 N4 C20 C19 -179.8(9) . . . . ?
Gd1 O8 C35 C36 15.7(18) . . . . ?
Gd1 O8 C35 C34 -164.4(8) . . . . ?
Gd1 O10 C52 C53 -179.8(7) . . . . ?
Gd1 O10 C52 C51 -2.7(17) . . . . ?
Gd1 O2 C7 N2 -147.4(9) . . . . ?
Gd1 O2 C7 C6 30.7(12) . . . . ?
Gd1 O7 C37 C36 -0.6(19) . . . . ?
Gd1 O7 C37 C38 178.5(8) . . . . ?
Gd1 O9 C50 C49 175.6(8) . . . . ?
Gd1 O9 C50 C51 -3.8(18) . . . . ?
Gd1 N1 C2 C1 -4.0(14) . . . . ?
Gd1 N1 C2 C3 172.1(9) . . . . ?
Gd1 N1 C6 C7 5.2(12) . . . . ?
Gd1 N1 C6 C5 -174.9(10) . . . . ?
Gd1 O1 C1 C2 14.7(15) . . . . ?
Gd1 O6 C28 C27 87.7(11) . . . . ?
Gd1 O6 C28 C23 -89.5(11) . . . . ?
O11 C65 C64 C59 -2.8(14) . . . . ?
O11 C65 C64 C63 178.3(10) . . . . ?
O11 C65 C66 C67 -8.9(18) . . . . ?
O16 C97 C96 C95 -0.1(18) . . . . ?
O16 C97 C98 C99 7.7(14) . . . . ?
O16 C97 C98 C103 -177.6(9) . . . . ?
O12 C67 C66 C65 -5.0(18) . . . . ?
O13 C80 C79 C78 -160.9(10) . . . . ?
O13 C80 C79 C74 17.0(14) . . . . ?
O13 C80 C81 C82 4.3(17) . . . . ?
O10 C52 C51 C50 -1.1(17) . . . . ?
O3 C14 C9 C10 179.8(8) . . . . ?
O3 C14 C9 C8 0.5(14) . . . . ?
O3 C14 C13 C12 179.8(9) . . . . ?
O15 C95 C96 C97 -2.8(17) . . . . ?
O5 C21 C20 N4 -20.0(13) . . . . ?
O5 C21 C20 C19 159.5(10) . . . . ?
O2 C7 C6 N1 -22.6(14) . . . . ?
O2 C7 C6 C5 157.5(12) . . . . ?
O14 C82 C81 C80 5.3(18) . . . . ?
O7 C37 C38 C39 -29.4(15) . . . . ?
O7 C37 C38 C43 146.3(11) . . . . ?
O9 C50 C51 C52 4.1(18) . . . . ?
N4 C16 C15 O4 -6.0(16) . . . . ?
N4 C16 C17 C18 -3.0(19) . . . . ?
N5 N6 C22 C23 179.2(9) . . . . ?
N5 C21 C20 N4 157.2(10) . . . . ?
N5 C21 C20 C19 -23.3(16) . . . . ?
N1 C2 C1 O1 -6.0(15) . . . . ?
N1 C2 C3 C4 2.1(19) . . . . ?
N1 C6 C5 C4 3(2) . . . . ?
N2 C7 C6 N1 155.7(10) . . . . ?
N2 C7 C6 C5 -24.2(17) . . . . ?
C59 C60 C61 C62 -4.6(18) . . . . ?
C62 C63 C64 C59 -0.4(17) . . . . ?
C62 C63 C64 C65 178.6(11) . . . . ?
C76 C77 C78 C79 -1.8(17) . . . . ?
C76 C75 C74 C79 0.4(18) . . . . ?
C94 C95 C96 C97 178.2(10) . . . . ?
C94 C89 C90 C91 1(2) . . . . ?
C60 C59 C64 C65 -178.9(10) . . . . ?
C60 C59 C64 C63 0.2(16) . . . . ?
C56 C55 C54 C53 -1.1(19) . . . . ?
C88 C87 C86 C85 2(2) . . . . ?
C88 C83 C84 C85 1.9(17) . . . . ?
C88 C83 C82 O14 173.0(10) . . . . ?
C88 C83 C82 C81 -9.3(17) . . . . ?
C55 C56 C57 C58 3(2) . . . . ?
C77 C76 C75 C74 -2.6(19) . . . . ?
C53 C58 C57 C56 -2(2) . . . . ?
C53 C52 C51 C50 175.8(10) . . . . ?
C63 C62 C61 C60 4.3(18) . . . . ?
C87 C88 C83 C84 -0.8(18) . . . . ?
C87 C88 C83 C82 179.0(12) . . . . ?
C58 C53 C54 C55 2.0(17) . . . . ?
C58 C53 C52 O10 5.5(14) . . . . ?
C58 C53 C52 C51 -171.6(10) . . . . ?
C80 C79 C78 C77 177.5(10) . . . . ?
C80 C79 C74 C75 -176.8(10) . . . . ?
C14 C9 C8 N3 -22.0(16) . . . . ?
C14 C13 C12 C11 -1.3(16) . . . . ?
C54 C53 C58 C57 -0.7(17) . . . . ?
C54 C53 C52 O10 -176.9(10) . . . . ?
C54 C53 C52 C51 6.0(16) . . . . ?
C31 C30 C29 C34 -1(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C40 C39 C38 C43 -0.4(17) . . . . ?
C40 C39 C38 C37 175.6(11) . . . . ?
N6 N5 C21 O5 -2.2(14) . . . . ?
N6 N5 C21 C20 -179.1(8) . . . . ?
N6 C22 C23 C24 161.2(11) . . . . ?
N6 C22 C23 C28 -21.3(17) . . . . ?
C64 C59 C60 C61 2.3(17) . . . . ?
C64 C65 C66 C67 173.7(10) . . . . ?
C52 C53 C58 C57 177.0(11) . . . . ?
C52 C53 C54 C55 -175.5(10) . . . . ?
O6 C28 C23 C24 176.4(10) . . . . ?
O6 C28 C23 C22 -1.0(16) . . . . ?
C21 N5 N6 Gd2 -3.8(10) . . . . ?
C21 N5 N6 C22 165.3(9) . . . . ?
C18 C19 C20 N4 1.3(18) . . . . ?
C18 C19 C20 C21 -178.1(11) . . . . ?
C83 C88 C87 C86 -1(2) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C83 C82 C81 C80 -172.3(10) . . . . ?
C68 C67 C66 C65 176.6(10) . . . . ?
C68 C69 C70 C71 -2.1(19) . . . . ?
C67 C68 C69 C70 -177.8(10) . . . . ?
C67 C68 C73 C72 179.2(11) . . . . ?
C79 C80 C81 C82 -172.7(10) . . . . ?
C36 C37 C38 C39 149.7(11) . . . . ?
C36 C37 C38 C43 -34.5(16) . . . . ?
C10 C9 C8 N3 158.7(10) . . . . ?
C61 C62 C63 C64 -1.9(18) . . . . ?
C71 C72 C73 C68 -1(2) . . . . ?
C27 C26 C25 C24 -2(2) . . . . ?
C27 C28 C23 C24 -0.9(16) . . . . ?
C27 C28 C23 C22 -178.3(10) . . . . ?
C9 C14 C13 C12 0.3(15) . . . . ?
C9 C10 C11 C12 -3.2(16) . . . . ?
C9 C8 N3 Gd2 -15.2(15) . . . . ?
C9 C8 N3 N2 178.6(9) . . . . ?
C16 N4 C20 C21 177.0(10) . . . . ?
C16 N4 C20 C19 -2.4(17) . . . . ?
C2 N1 C6 C7 179.8(9) . . . . ?
C2 N1 C6 C5 -0.3(17) . . . . ?
C49 C50 C51 C52 -175.3(10) . . . . ?
C49 C48 C47 C46 5(3) . . . . ?
C34 C33 C32 C31 -8(3) . . . . ?
C41 C40 C39 C38 -2.1(19) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C26 C27 C28 O6 -179.5(11) . . . . ?
C26 C27 C28 C23 -2.2(17) . . . . ?
C78 C79 C74 C75 1.1(16) . . . . ?
C19 C18 C17 C16 2(2) . . . . ?
C25 C24 C23 C22 -179.6(11) . . . . ?
C25 C24 C23 C28 2.8(17) . . . . ?
C7 N2 N3 Gd2 -4.8(10) . . . . ?
C7 N2 N3 C8 162.8(9) . . . . ?
C7 C6 C5 C4 -177.1(12) . . . . ?
C30 C31 C32 C33 7(3) . . . . ?
C50 C49 C48 C47 175.5(14) . . . . ?
C50 C49 C44 C45 -179.7(12) . . . . ?
C57 C56 C55 C54 -1(2) . . . . ?
C37 C36 C35 O8 -0.4(17) . . . . ?
C37 C36 C35 C34 179.7(11) . . . . ?
C84 C83 C82 O14 -7.2(14) . . . . ?
C84 C83 C82 C81 170.5(10) . . . . ?
C84 C85 C86 C87 0(2) . . . . ?
C35 C36 C37 O7 -6.2(18) . . . . ?
C35 C36 C37 C38 174.6(10) . . . . ?
C35 C34 C29 C30 -176.2(11) . . . . ?
C35 C34 C33 C32 -179.2(14) . . . . ?
C72 C71 C70 C69 1(2) . . . . ?
C38 C43 C42 C41 -2.5(18) . . . . ?
C66 C65 C64 C59 174.9(10) . . . . ?
C66 C65 C64 C63 -4.1(17) . . . . ?
C82 C83 C84 C85 -178.0(11) . . . . ?
C28 C27 C26 C25 3(2) . . . . ?
C69 C68 C67 O12 157.4(10) . . . . ?
C69 C68 C67 C66 -24.1(16) . . . . ?
C69 C68 C73 C72 -0.4(17) . . . . ?
C95 C94 C89 C90 178.2(12) . . . . ?
C95 C94 C93 C92 -179.9(12) . . . . ?
C20 N4 C16 C15 -179.5(11) . . . . ?
C20 N4 C16 C17 3.2(17) . . . . ?
C81 C80 C79 C78 16.3(16) . . . . ?
C81 C80 C79 C74 -165.9(10) . . . . ?
C42 C43 C38 C39 2.7(16) . . . . ?
C42 C43 C38 C37 -173.1(11) . . . . ?
C29 C34 C35 O8 17.9(16) . . . . ?
C29 C34 C35 C36 -162.2(11) . . . . ?
C29 C34 C33 C32 4(2) . . . . ?
C13 C14 C9 C10 -0.7(14) . . . . ?
C13 C14 C9 C8 -180.0(10) . . . . ?
C13 C12 C11 C10 2.6(16) . . . . ?
C75 C76 C77 C78 3.3(18) . . . . ?
C48 C49 C50 O9 -148.8(13) . . . . ?
C48 C49 C50 C51 30.7(19) . . . . ?
C48 C49 C44 C45 -4(2) . . . . ?
C97 C98 C103 C102 -174.5(11) . . . . ?
C92 C91 C90 C89 1(2) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C89 C94 C95 O15 26.7(15) . . . . ?
C89 C94 C95 C96 -154.2(11) . . . . ?
C89 C94 C93 C92 -0.1(19) . . . . ?
C91 C92 C93 C94 2(2) . . . . ?
C23 C24 C25 C26 -1.6(19) . . . . ?
C15 C16 C17 C18 179.8(13) . . . . ?
C96 C97 C98 C99 -171.6(9) . . . . ?
C96 C97 C98 C103 3.1(14) . . . . ?
C74 C79 C78 C77 -0.4(16) . . . . ?
C1 C2 C3 C4 177.9(13) . . . . ?
C6 N1 C2 C1 -178.4(11) . . . . ?
C6 N1 C2 C3 -2.3(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C17 C16 C15 O4 171.3(11) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C45 C46 C47 C48 -7(3) . . . . ?
C33 C34 C35 O8 -158.5(12) . . . . ?
C33 C34 C35 C36 21.3(18) . . . . ?
C33 C34 C29 C30 0.7(18) . . . . ?
C32 C31 C30 C29 -3(2) . . . . ?
N3 N2 C7 O2 -2.6(15) . . . . ?
N3 N2 C7 C6 179.5(9) . . . . ?
C44 C49 C50 O9 26.9(17) . . . . ?
C44 C49 C50 C51 -153.6(12) . . . . ?
C44 C49 C48 C47 0(2) . . . . ?
C44 C45 C46 C47 3(3) . . . . ?
C73 C68 C67 O12 -22.1(14) . . . . ?
C73 C68 C67 C66 156.4(11) . . . . ?
C73 C68 C69 C70 1.8(17) . . . . ?
C93 C94 C95 O15 -153.4(11) . . . . ?
C93 C94 C95 C96 25.7(16) . . . . ?
C93 C94 C89 C90 -1.6(19) . . . . ?
C93 C92 C91 C90 -2(2) . . . . ?
C11 C10 C9 C14 2.2(15) . . . . ?
C11 C10 C9 C8 -178.5(10) . . . . ?
C3 C2 C1 O1 178.0(11) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C46 C45 C44 C49 3(2) . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C101 C100 C99 C98 0.0 . . . . ?
C100 C99 C98 C97 174.9(10) . . . . ?
C100 C99 C98 C103 0.0 . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C98 C97 C96 C95 179.2(10) . . . . ?
C103 C102 C101 C100 0.0 . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1948756'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H77 Er3 N6 O16, 4(C H4 O), 4[CH4O]'
_chemical_formula_sum            'C111 H109 Er3 N6 O24'
_chemical_formula_weight         2412.89
_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                   25.5411(15)
_cell_length_b                   17.4414(10)
_cell_length_c                   23.8773(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.4294(17)
_cell_angle_gamma                90
_cell_volume                     10301.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7694.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4564
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            130069
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14025
_reflns_number_total             19336
_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.
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 282 electrons were
found in a volume of 1007Å^3 per unit cell.
This is consistent with the presence of 4[CH4O] per Formula Unit
which account for 288 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         2.898
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         19336
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.079
_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)+(0.0808P)²+50.6938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1593
_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
2. Restrained distances
 H19A-H18A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C107, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C57(H57), C29(H29), C73(H73), C10(H10), C89(H89), C36(H36),
 C4(H4), C51(H51), C41(H41), C56(H56), C66(H66), C103(H103), C81(H81), C22(H22),
  C30(H30), C40(H40), C72(H72), C42(H42), C69(H69), C43(H43), C71(H71),
 C24(H24), C17(H17), C58(H58), C85(H85), C102(H102), C25(H25), C84(H84),
 C87(H87), C90(H90), C74(H74), C5(H5A), C59(H59), C19(H19), C70(H70), C48(H48),
 C33(H33), C12(H12), C54(H54), C96(H96), C13(H13), C86(H86), C61(H61), C99(H99),
  C47(H47), C44(H44), C55(H55), C18(H18), C39(H39), C88(H88), C3(H3), C26(H26),
 C101(H101), C32(H32), C8(H8), C78(H78), C76(H76), C27(H27), C100(H100),
 C63(H63), C45(H45), C11(H11), C75(H75), C60(H60), C62(H62), C46(H46), C93(H93),
  C91(H91), C92(H92), C31(H31), C77(H77)
4.c Idealised Me refined as rotating group:
 C105(H10A,H10B,H10C), C107(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10D,
 H10E,H10F)
4.d Idealised tetrahedral OH refined as rotating group:
 O19(H19A), O18(H18A), O17(H17A), O20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Er2 Er 0.23400(2) 0.52199(2) 0.73232(2) 0.02311(9) Uani 1 1 d . . . . .
Er1 Er 0.16722(2) 0.55117(2) 0.85822(2) 0.02646(10) Uani 1 1 d . . . . .
Er3 Er 0.33037(2) 0.64053(2) 0.66593(2) 0.02727(10) Uani 1 1 d . . . . .
O3 O 0.3029(2) 0.5170(3) 0.6810(2) 0.0262(11) Uani 1 1 d . . . . .
O9 O 0.0791(2) 0.5897(3) 0.8219(2) 0.0349(13) Uani 1 1 d . . . . .
O8 O 0.2233(2) 0.4502(3) 0.9019(2) 0.0325(12) Uani 1 1 d . . . . .
O11 O 0.2423(2) 0.3918(3) 0.7349(2) 0.0254(11) Uani 1 1 d . . . . .
O14 O 0.4144(2) 0.5876(3) 0.6917(2) 0.0345(13) Uani 1 1 d . . . . .
O12 O 0.1832(2) 0.4815(3) 0.6443(2) 0.0295(12) Uani 1 1 d . . . . .
O2 O 0.24588(19) 0.5648(3) 0.8259(2) 0.0240(10) Uani 1 1 d . . . . .
O13 O 0.3713(2) 0.6839(3) 0.7581(2) 0.0340(12) Uani 1 1 d . . . . .
O6 O 0.1605(2) 0.4883(3) 0.7712(2) 0.0261(11) Uani 1 1 d . . . . .
O7 O 0.1141(2) 0.4573(3) 0.8804(3) 0.0380(13) Uani 1 1 d . . . . .
O4 O 0.3777(2) 0.7483(3) 0.6374(2) 0.0419(14) Uani 1 1 d . . . . .
O15 O 0.2531(2) 0.6523(3) 0.5910(2) 0.0337(13) Uani 1 1 d . . . . .
O16 O 0.3504(2) 0.5985(3) 0.5830(2) 0.0376(13) Uani 1 1 d . . . . .
O10 O 0.16860(19) 0.6779(3) 0.8333(2) 0.0293(12) Uani 1 1 d . . . . .
N4 N 0.2913(3) 0.7708(4) 0.6727(3) 0.0312(15) Uani 1 1 d . . . . .
N1 N 0.2438(3) 0.6104(3) 0.9296(2) 0.0276(14) Uani 1 1 d . . . . .
O5 O 0.2570(2) 0.6432(3) 0.7085(2) 0.0247(11) Uani 1 1 d . . . . .
N2 N 0.3375(3) 0.5448(4) 0.8542(3) 0.0302(14) Uani 1 1 d . . . . .
H2 H 0.369243 0.547578 0.879156 0.036 Uiso 1 1 calc R . . . .
O19 O 0.4914(3) 0.3963(4) 0.8907(3) 0.0528(17) Uani 1 1 d . . . . .
H19A H 0.474162 0.422114 0.909753 0.079 Uiso 1 1 calc DGR . . . .
C65 C 0.2347(3) 0.3394(4) 0.6973(3) 0.0304(17) Uani 1 1 d . . . . .
N6 N 0.1577(2) 0.6168(3) 0.7055(2) 0.0263(13) Uani 1 1 d . . . . .
N5 N 0.1704(3) 0.6931(3) 0.6938(3) 0.0281(14) Uani 1 1 d . . . . .
H5 H 0.147080 0.731124 0.685791 0.034 Uiso 1 1 calc R . . . .
C21 C 0.2210(3) 0.6986(4) 0.6968(3) 0.0243(15) Uani 1 1 d . . . . .
O18 O 0.4320(3) 0.4971(5) 0.9359(3) 0.066(2) Uani 1 1 d . . . . .
H18A H 0.449898 0.536311 0.932146 0.099 Uiso 1 1 calc DGR . . . .
C57 C 0.1525(5) 0.9457(5) 0.8009(4) 0.053(3) Uani 1 1 d . . . . .
H57 H 0.130907 0.990714 0.793935 0.063 Uiso 1 1 calc R . . . .
C29 C 0.0171(3) 0.3833(5) 0.8535(4) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.019542 0.430910 0.834919 0.050 Uiso 1 1 calc R . . . .
C73 C 0.1078(4) 0.4551(6) 0.5340(4) 0.049(2) Uani 1 1 d . . . . .
H73 H 0.090578 0.475807 0.561581 0.059 Uiso 1 1 calc R . . . .
O17 O 0.2247(5) 0.4413(6) 1.0437(4) 0.105(3) Uani 1 1 d . U . . .
H17A H 0.236087 0.414452 1.073434 0.158 Uiso 1 1 calc GR . . . .
C10 C 0.3987(4) 0.3625(5) 0.7401(4) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.419299 0.344229 0.776428 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3141(4) 0.8359(5) 0.6608(3) 0.039(2) Uani 1 1 d . . . . .
C64 C 0.2512(3) 0.2608(4) 0.7192(4) 0.0352(19) Uani 1 1 d . . . . .
C89 C 0.1585(4) 0.6493(5) 0.4536(3) 0.042(2) Uani 1 1 d . . . . .
H89 H 0.181741 0.643242 0.428469 0.051 Uiso 1 1 calc R . . . .
O20 O 0.4694(4) 0.7537(5) 0.6033(4) 0.075(2) Uani 1 1 d . . . . .
H20 H 0.440286 0.742462 0.611616 0.113 Uiso 1 1 calc GR . . . .
C28 C 0.1122(3) 0.4720(5) 0.7356(3) 0.0308(17) Uani 1 1 d . . . . .
C36 C 0.1656(3) 0.3431(5) 0.8984(4) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.163768 0.288800 0.900368 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3281(4) 0.6926(5) 0.9977(4) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.357019 0.721358 1.021096 0.054 Uiso 1 1 calc R . . . .
C94 C 0.1783(3) 0.6386(5) 0.5133(3) 0.0314(17) Uani 1 1 d . . . . .
C50 C 0.0541(3) 0.6482(5) 0.7980(3) 0.0311(17) Uani 1 1 d . . . . .
C98 C 0.3564(4) 0.5253(5) 0.5028(3) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.2373(4) 0.6488(4) 0.9758(3) 0.0345(18) Uani 1 1 d . . . . .
C51 C 0.0800(3) 0.7178(4) 0.7898(3) 0.0325(18) Uani 1 1 d . . . . .
H51 H 0.058519 0.757950 0.768995 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3338(3) 0.4554(4) 0.6822(3) 0.0235(15) Uani 1 1 d . . . . .
C79 C 0.4229(3) 0.7199(5) 0.8500(3) 0.0369(19) Uani 1 1 d . . . . .
C41 C 0.3620(4) 0.2430(6) 0.9550(5) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.394026 0.212987 0.964688 0.073 Uiso 1 1 calc R . . . .
C56 C 0.2072(5) 0.9531(5) 0.8143(4) 0.054(3) Uani 1 1 d . . . . .
H56 H 0.223236 1.002544 0.816916 0.065 Uiso 1 1 calc R . . . .
C66 C 0.2104(3) 0.3522(4) 0.6389(3) 0.0341(18) Uani 1 1 d . . . . .
H66 H 0.210858 0.311194 0.612855 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3664(3) 0.4284(5) 0.7382(3) 0.0346(18) Uani 1 1 d . . . . .
C103 C 0.3391(4) 0.5044(5) 0.4450(4) 0.046(2) Uani 1 1 d . . . . .
H103 H 0.303626 0.517644 0.423677 0.056 Uiso 1 1 calc R . . . .
C23 C 0.0837(3) 0.5283(5) 0.6971(3) 0.0321(17) Uani 1 1 d . . . . .
C82 C 0.4565(3) 0.5908(5) 0.7338(3) 0.0331(18) Uani 1 1 d . . . . .
C20 C 0.2416(3) 0.7748(4) 0.6823(3) 0.0316(18) Uani 1 1 d . . . . .
C7 C 0.2931(3) 0.5714(4) 0.8628(3) 0.0252(15) Uani 1 1 d . . . . .
C81 C 0.4596(3) 0.6331(5) 0.7841(3) 0.0382(19) Uani 1 1 d . . . . .
H81 H 0.492558 0.632206 0.813342 0.046 Uiso 1 1 calc R . . . .
C22 C 0.1068(3) 0.6029(4) 0.6915(3) 0.0305(17) Uani 1 1 d . . . . .
H22 H 0.082794 0.643793 0.676533 0.037 Uiso 1 1 calc R . . . .
C30 C -0.0333(4) 0.3507(6) 0.8501(4) 0.051(2) Uani 1 1 d . . . . .
H30 H -0.065138 0.375794 0.828840 0.061 Uiso 1 1 calc R . . . .
C40 C 0.3150(4) 0.2179(5) 0.9685(5) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.315389 0.170929 0.988841 0.067 Uiso 1 1 calc R . . . .
C72 C 0.0814(4) 0.4575(7) 0.4747(4) 0.063(3) Uani 1 1 d . . . . .
H72 H 0.045612 0.476891 0.462407 0.076 Uiso 1 1 calc R . . . .
C35 C 0.1166(3) 0.3854(5) 0.8873(4) 0.0373(19) Uani 1 1 d . . . . .
C42 C 0.3612(4) 0.3121(6) 0.9274(5) 0.059(3) Uani 1 1 d . . . . .
H42 H 0.393233 0.330926 0.918810 0.071 Uiso 1 1 calc R . . . .
C15 C 0.3700(4) 0.8261(5) 0.6529(4) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.375479 0.861073 0.622252 0.056 Uiso 1 1 calc R . . . .
H15B H 0.396826 0.839232 0.689330 0.056 Uiso 1 1 calc R . . . .
C69 C 0.1842(4) 0.3944(5) 0.5120(3) 0.044(2) Uani 1 1 d . . . . .
H69 H 0.218778 0.370987 0.524263 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3134(4) 0.3553(5) 0.9117(4) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.313286 0.402917 0.892277 0.057 Uiso 1 1 calc R . . . .
C71 C 0.1079(5) 0.4315(6) 0.4349(4) 0.061(3) Uani 1 1 d . . . . .
H71 H 0.090988 0.435021 0.394737 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0312(3) 0.5126(5) 0.6639(4) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.011407 0.551330 0.639574 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2874(4) 0.9063(5) 0.6560(4) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.304185 0.951653 0.647012 0.057 Uiso 1 1 calc R . . . .
C58 C 0.1266(4) 0.8737(5) 0.7968(4) 0.044(2) Uani 1 1 d . . . . .
H58 H 0.088249 0.869693 0.786700 0.053 Uiso 1 1 calc R . . . .
C85 C 0.5975(4) 0.5109(7) 0.7490(5) 0.059(3) Uani 1 1 d . . . . .
H85 H 0.633791 0.522431 0.768669 0.071 Uiso 1 1 calc R . . . .
C102 C 0.3725(5) 0.4651(6) 0.4181(5) 0.058(3) Uani 1 1 d . . . . .
H102 H 0.360118 0.453145 0.378128 0.070 Uiso 1 1 calc R . . . .
C25 C 0.0078(4) 0.4409(6) 0.6661(4) 0.055(3) Uani 1 1 d . . . . .
H25 H -0.027837 0.430787 0.643776 0.066 Uiso 1 1 calc R . . . .
C80 C 0.4167(3) 0.6769(4) 0.7939(3) 0.0311(17) Uani 1 1 d . . . . .
C84 C 0.5569(4) 0.5583(6) 0.7569(4) 0.051(2) Uani 1 1 d . . . . .
H84 H 0.565241 0.601009 0.782224 0.061 Uiso 1 1 calc R . . . .
C87 C 0.5353(4) 0.4323(6) 0.6837(4) 0.050(2) Uani 1 1 d . . . . .
H87 H 0.527875 0.389662 0.658218 0.060 Uiso 1 1 calc R . . . .
C38 C 0.2663(3) 0.3292(5) 0.9242(3) 0.0353(18) Uani 1 1 d . . . . .
C90 C 0.1046(4) 0.6689(6) 0.4314(4) 0.053(3) Uani 1 1 d . . . . .
H90 H 0.091938 0.682124 0.391730 0.064 Uiso 1 1 calc R . . . .
C74 C 0.3833(4) 0.7705(5) 0.8556(4) 0.042(2) Uani 1 1 d . . . . .
H74 H 0.351971 0.776701 0.824644 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3366(4) 0.6518(5) 0.9508(3) 0.0371(19) Uani 1 1 d . . . . .
H5A H 0.370857 0.650980 0.942019 0.044 Uiso 1 1 calc R . . . .
C59 C 0.2619(5) 0.2465(6) 0.7763(4) 0.068(3) Uani 1 1 d . . . . .
H59 H 0.258442 0.286685 0.801973 0.081 Uiso 1 1 calc R . . . .
C19 C 0.2124(4) 0.8423(4) 0.6783(3) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.177094 0.843089 0.684599 0.046 Uiso 1 1 calc R . . . .
C70 C 0.1584(4) 0.4006(6) 0.4528(4) 0.051(2) Uani 1 1 d . . . . .
H70 H 0.176422 0.383118 0.424891 0.061 Uiso 1 1 calc R . . . .
C48 C -0.0380(4) 0.6879(6) 0.7372(5) 0.053(3) Uani 1 1 d . . . . .
H48 H -0.021380 0.720895 0.715027 0.064 Uiso 1 1 calc R . . . .
C1 C 0.1833(4) 0.6431(5) 0.9876(3) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.187038 0.621936 1.026902 0.051 Uiso 1 1 calc R . . . .
H1B H 0.167281 0.694971 0.986463 0.051 Uiso 1 1 calc R . . . .
C83 C 0.5030(3) 0.5431(5) 0.7272(3) 0.0358(19) Uani 1 1 d . . . . .
C6 C 0.2928(3) 0.6123(4) 0.9174(3) 0.0284(16) Uani 1 1 d . . . . .
C68 C 0.1582(3) 0.4231(5) 0.5523(3) 0.0340(18) Uani 1 1 d . . . . .
C33 C 0.0618(4) 0.2781(5) 0.9131(5) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.093633 0.254126 0.935453 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3706(4) 0.3516(5) 0.6371(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.372043 0.325915 0.602408 0.053 Uiso 1 1 calc R . . . .
C54 C 0.2153(4) 0.8157(5) 0.8221(4) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.237129 0.771056 0.830189 0.047 Uiso 1 1 calc R . . . .
C49 C -0.0067(3) 0.6449(5) 0.7816(4) 0.039(2) Uani 1 1 d . . . . .
C97 C 0.3232(3) 0.5703(5) 0.5346(3) 0.0353(18) Uani 1 1 d . . . . .
C96 C 0.2682(3) 0.5820(5) 0.5118(3) 0.0357(19) Uani 1 1 d . . . . .
H96 H 0.251704 0.560699 0.475007 0.043 Uiso 1 1 calc R . . . .
C95 C 0.2362(3) 0.6232(5) 0.5404(3) 0.0333(18) Uani 1 1 d . . . . .
C67 C 0.1854(3) 0.4206(4) 0.6155(3) 0.0294(17) Uani 1 1 d . . . . .
C13 C 0.3385(4) 0.4159(5) 0.6346(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.318680 0.433410 0.597687 0.047 Uiso 1 1 calc R . . . .
C86 C 0.5878(4) 0.4482(7) 0.7142(4) 0.056(3) Uani 1 1 d . . . . .
H86 H 0.616710 0.415637 0.710860 0.067 Uiso 1 1 calc R . . . .
C61 C 0.2835(5) 0.1164(5) 0.7639(4) 0.055(3) Uani 1 1 d . . . . .
H61 H 0.294274 0.066986 0.779308 0.066 Uiso 1 1 calc R . . . .
C99 C 0.4093(4) 0.5025(6) 0.5336(5) 0.053(3) Uani 1 1 d . . . . .
H99 H 0.422386 0.516509 0.573104 0.064 Uiso 1 1 calc R . . . .
C47 C -0.0946(4) 0.6824(7) 0.7251(6) 0.072(4) Uani 1 1 d . . . . .
H47 H -0.116173 0.709764 0.693157 0.086 Uiso 1 1 calc R . . . .
C44 C -0.0319(4) 0.5962(6) 0.8133(5) 0.058(3) Uani 1 1 d . . . . .
H44 H -0.010426 0.564574 0.842615 0.069 Uiso 1 1 calc R . . . .
C34 C 0.0638(4) 0.3466(5) 0.8838(4) 0.044(2) Uani 1 1 d . . . . .
C55 C 0.2395(4) 0.8875(5) 0.8243(4) 0.047(2) Uani 1 1 d . . . . .
H55 H 0.277764 0.891883 0.832491 0.057 Uiso 1 1 calc R . . . .
C53 C 0.1590(3) 0.8089(5) 0.8080(3) 0.0330(18) Uani 1 1 d . . . . .
C18 C 0.2365(4) 0.9086(5) 0.6647(4) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.217507 0.955949 0.661357 0.061 Uiso 1 1 calc R . . . .
C39 C 0.2679(4) 0.2594(5) 0.9532(4) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.236196 0.240431 0.962318 0.052 Uiso 1 1 calc R . . . .
C88 C 0.4938(4) 0.4796(5) 0.6910(4) 0.039(2) Uani 1 1 d . . . . .
H88 H 0.457814 0.468034 0.670413 0.047 Uiso 1 1 calc R . . . .
C52 C 0.1354(3) 0.7302(5) 0.8107(3) 0.0334(18) Uani 1 1 d . . . . .
C3 C 0.2793(4) 0.6921(5) 1.0107(3) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.273717 0.720391 1.042707 0.050 Uiso 1 1 calc R . . . .
C26 C 0.0373(4) 0.3844(6) 0.7013(4) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.022216 0.334634 0.701692 0.065 Uiso 1 1 calc R . . . .
C101 C 0.4231(6) 0.4427(6) 0.4475(5) 0.068(4) Uani 1 1 d . . . . .
H101 H 0.445509 0.415383 0.428018 0.081 Uiso 1 1 calc R . . . .
C32 C 0.0098(4) 0.2460(6) 0.9078(6) 0.073(4) Uani 1 1 d . . . . .
H32 H 0.007300 0.197994 0.925819 0.087 Uiso 1 1 calc R . . . .
C105 C 0.5145(4) 0.4463(7) 0.8563(5) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.524691 0.416806 0.825685 0.097 Uiso 1 1 calc GR . . . .
H10B H 0.546753 0.470842 0.880676 0.097 Uiso 1 1 calc GR . . . .
H10C H 0.488111 0.485660 0.838882 0.097 Uiso 1 1 calc GR . . . .
C8 C 0.3665(3) 0.4658(4) 0.7913(3) 0.0310(17) Uani 1 1 d . . . . .
H8 H 0.396727 0.457595 0.823185 0.037 Uiso 1 1 calc R . . . .
C78 C 0.4675(4) 0.7099(8) 0.8970(4) 0.074(4) Uani 1 1 d . . . . .
H78 H 0.495136 0.674563 0.894399 0.089 Uiso 1 1 calc R . . . .
C76 C 0.4333(4) 0.8036(6) 0.9516(4) 0.059(3) Uani 1 1 d . . . . .
H76 H 0.436960 0.833781 0.985481 0.071 Uiso 1 1 calc R . . . .
C27 C 0.0888(4) 0.3996(5) 0.7362(4) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.108139 0.360565 0.760513 0.049 Uiso 1 1 calc R . . . .
C107 C 0.2678(9) 0.4747(7) 1.0281(6) 0.142(9) Uani 1 1 d . U . . .
H10G H 0.266590 0.461305 0.987918 0.212 Uiso 1 1 calc GR . . . .
H10H H 0.301620 0.455931 1.053467 0.212 Uiso 1 1 calc GR . . . .
H10I H 0.265793 0.530487 1.031724 0.212 Uiso 1 1 calc GR . . . .
C100 C 0.4420(5) 0.4601(7) 0.5066(6) 0.067(3) Uani 1 1 d . . . . .
H100 H 0.476570 0.443047 0.527783 0.080 Uiso 1 1 calc R . . . .
C63 C 0.2577(6) 0.2014(6) 0.6830(5) 0.073(4) Uani 1 1 d . . . . .
H63 H 0.251339 0.209705 0.642555 0.088 Uiso 1 1 calc R . . . .
C45 C -0.0877(4) 0.5933(7) 0.8026(6) 0.073(4) Uani 1 1 d . . . . .
H45 H -0.104483 0.561043 0.825092 0.088 Uiso 1 1 calc R . . . .
C11 C 0.4009(4) 0.3239(5) 0.6904(4) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.422682 0.279356 0.692299 0.055 Uiso 1 1 calc R . . . .
C75 C 0.3887(5) 0.8125(5) 0.9061(4) 0.054(3) Uani 1 1 d . . . . .
H75 H 0.361250 0.847805 0.909154 0.064 Uiso 1 1 calc R . . . .
C60 C 0.2778(6) 0.1737(7) 0.7986(5) 0.076(4) Uani 1 1 d . . . . .
H60 H 0.284724 0.165178 0.839093 0.091 Uiso 1 1 calc R . . . .
C62 C 0.2737(6) 0.1296(6) 0.7062(5) 0.085(4) Uani 1 1 d . . . . .
H62 H 0.277738 0.088905 0.681192 0.102 Uiso 1 1 calc R . . . .
C46 C -0.1190(4) 0.6385(7) 0.7584(6) 0.076(4) Uani 1 1 d . . . . .
H46 H -0.157218 0.638503 0.751626 0.092 Uiso 1 1 calc R . . . .
C93 C 0.1427(4) 0.6400(7) 0.5488(4) 0.063(3) Uani 1 1 d . . . . .
H93 H 0.155626 0.631126 0.589176 0.076 Uiso 1 1 calc R . . . .
C91 C 0.0692(5) 0.6692(9) 0.4671(5) 0.081(4) Uani 1 1 d . . . . .
H91 H 0.031845 0.679420 0.451540 0.097 Uiso 1 1 calc R . . . .
C92 C 0.0886(5) 0.6544(10) 0.5254(5) 0.097(5) Uani 1 1 d . . . . .
H92 H 0.064323 0.654196 0.549782 0.116 Uiso 1 1 calc R . . . .
O1 O 0.1482(2) 0.5950(3) 0.9461(2) 0.0420(14) Uani 1 1 d . . . . .
C31 C -0.0374(4) 0.2811(6) 0.8778(5) 0.062(3) Uani 1 1 d . . . . .
H31 H -0.071617 0.258635 0.876047 0.074 Uiso 1 1 calc R . . . .
C77 C 0.4718(5) 0.7523(8) 0.9485(5) 0.079(4) Uani 1 1 d . . . . .
H77 H 0.501685 0.744518 0.980779 0.095 Uiso 1 1 calc R . . . .
N3 N 0.3281(3) 0.5106(4) 0.7990(3) 0.0285(14) Uani 1 1 d . . . . .
C37 C 0.2160(3) 0.3771(5) 0.9064(3) 0.0331(18) Uani 1 1 d . . . . .
C104 C 0.5113(6) 0.7060(8) 0.6348(8) 0.114(6) Uani 1 1 d . . . . .
H10J H 0.542272 0.708414 0.617615 0.171 Uiso 1 1 calc GR . . . .
H10K H 0.498245 0.653032 0.633726 0.171 Uiso 1 1 calc GR . . . .
H10L H 0.522284 0.723525 0.675069 0.171 Uiso 1 1 calc GR . . . .
C106 C 0.4255(6) 0.4941(8) 0.9920(5) 0.084(4) Uani 1 1 d . . . . .
H10D H 0.388668 0.477144 0.991069 0.126 Uiso 1 1 calc GR . . . .
H10E H 0.431569 0.545138 1.009593 0.126 Uiso 1 1 calc GR . . . .
H10F H 0.451550 0.457868 1.014932 0.126 Uiso 1 1 calc GR . . . .


_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
Er2 O3 2.384(5) . ?
Er2 O11 2.281(5) . ?
Er2 O12 2.288(5) . ?
Er2 O2 2.302(5) . ?
Er2 O6 2.368(5) . ?
Er2 O5 2.303(5) . ?
Er2 N6 2.515(6) . ?
Er2 N3 2.538(6) . ?
Er1 O9 2.301(5) . ?
Er1 O8 2.345(5) . ?
Er1 O2 2.337(5) . ?
Er1 O6 2.317(5) . ?
Er1 O7 2.272(5) . ?
Er1 O10 2.291(5) . ?
Er1 N1 2.477(6) . ?
Er1 O1 2.394(5) . ?
Er3 O3 2.322(5) . ?
Er3 O14 2.275(5) . ?
Er3 O13 2.316(5) . ?
Er3 O4 2.423(5) . ?
Er3 O15 2.320(5) . ?
Er3 O16 2.285(5) . ?
Er3 N4 2.504(7) . ?
Er3 O5 2.345(5) . ?
O3 C14 1.329(8) . ?
O9 C50 1.261(9) . ?
O8 C37 1.296(9) . ?
O11 C65 1.261(9) . ?
O14 C82 1.278(9) . ?
O12 C67 1.275(9) . ?
O2 C7 1.310(9) . ?
O13 C80 1.261(9) . ?
O6 C28 1.342(9) . ?
O7 C35 1.264(10) . ?
O4 C15 1.433(11) . ?
O15 C95 1.283(9) . ?
O16 C97 1.288(9) . ?
O10 C52 1.271(9) . ?
N4 C16 1.339(10) . ?
N4 C20 1.346(10) . ?
N1 C2 1.335(9) . ?
N1 C6 1.357(10) . ?
O5 C21 1.314(8) . ?
N2 H2 0.8800 . ?
N2 C7 1.288(10) . ?
N2 N3 1.411(8) . ?
O19 H19A 0.8400 . ?
O19 C105 1.423(12) . ?
C65 C64 1.489(10) . ?
C65 C66 1.396(11) . ?
N6 N5 1.413(8) . ?
N6 C22 1.283(10) . ?
N5 H5 0.8800 . ?
N5 C21 1.281(9) . ?
C21 C20 1.500(10) . ?
O18 H18A 0.8400 . ?
O18 C106 1.391(13) . ?
C57 H57 0.9500 . ?
C57 C56 1.358(14) . ?
C57 C58 1.413(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(12) . ?
C29 C34 1.389(13) . ?
C73 H73 0.9500 . ?
C73 C72 1.410(13) . ?
C73 C68 1.371(12) . ?
O17 H17A 0.8400 . ?
O17 C107 1.375(18) . ?
C10 H10 0.9500 . ?
C10 C9 1.410(11) . ?
C10 C11 1.377(12) . ?
C16 C15 1.495(13) . ?
C16 C17 1.397(13) . ?
C64 C59 1.346(12) . ?
C64 C63 1.386(13) . ?
C89 H89 0.9500 . ?
C89 C94 1.402(11) . ?
C89 C90 1.388(13) . ?
O20 H20 0.8400 . ?
O20 C104 1.414(16) . ?
C28 C23 1.416(11) . ?
C28 C27 1.398(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.419(12) . ?
C36 C37 1.386(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(12) . ?
C4 C3 1.358(13) . ?
C94 C95 1.483(11) . ?
C94 C93 1.390(12) . ?
C50 C51 1.419(11) . ?
C50 C49 1.506(11) . ?
C98 C103 1.389(12) . ?
C98 C97 1.494(12) . ?
C98 C99 1.426(14) . ?
C2 C1 1.479(12) . ?
C2 C3 1.404(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(11) . ?
C14 C9 1.465(11) . ?
C14 C13 1.361(10) . ?
C79 C80 1.510(11) . ?
C79 C74 1.373(12) . ?
C79 C78 1.398(12) . ?
C41 H41 0.9500 . ?
C41 C40 1.391(15) . ?
C41 C42 1.372(14) . ?
C56 H56 0.9500 . ?
C56 C55 1.397(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.402(11) . ?
C9 C8 1.424(11) . ?
C103 H103 0.9500 . ?
C103 C102 1.373(14) . ?
C23 C22 1.448(11) . ?
C23 C24 1.405(11) . ?
C82 C81 1.395(11) . ?
C82 C83 1.490(12) . ?
C20 C19 1.385(11) . ?
C7 C6 1.487(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.403(12) . ?
C22 H22 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.398(14) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(13) . ?
C72 H72 0.9500 . ?
C72 C71 1.375(15) . ?
C35 C34 1.492(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.404(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C70 1.408(12) . ?
C69 C68 1.391(12) . ?
C43 H43 0.9500 . ?
C43 C38 1.386(12) . ?
C71 H71 0.9500 . ?
C71 C70 1.364(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(14) . ?
C58 H58 0.9500 . ?
C58 C53 1.387(12) . ?
C85 H85 0.9500 . ?
C85 C84 1.375(14) . ?
C85 C86 1.358(15) . ?
C102 H102 0.9500 . ?
C102 C101 1.365(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(14) . ?
C84 H84 0.9500 . ?
C84 C83 1.409(12) . ?
C87 H87 0.9500 . ?
C87 C86 1.385(14) . ?
C87 C88 1.388(13) . ?
C38 C39 1.396(11) . ?
C38 C37 1.504(11) . ?
C90 H90 0.9500 . ?
C90 C91 1.390(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(12) . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(12) . ?
C70 H70 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.380(13) . ?
C48 C47 1.406(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 O1 1.432(10) . ?
C83 C88 1.390(12) . ?
C68 C67 1.496(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(12) . ?
C33 C32 1.418(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(12) . ?
C12 C11 1.402(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(12) . ?
C54 C53 1.396(12) . ?
C49 C44 1.396(14) . ?
C97 C96 1.389(11) . ?
C96 H96 0.9500 . ?
C96 C95 1.388(11) . ?
C13 H13 0.9500 . ?
C86 H86 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.329(14) . ?
C61 C62 1.358(15) . ?
C99 H99 0.9500 . ?
C99 C100 1.388(14) . ?
C47 H47 0.9500 . ?
C47 C46 1.363(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(14) . ?
C55 H55 0.9500 . ?
C53 C52 1.509(11) . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C88 H88 0.9500 . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.396(12) . ?
C101 H101 0.9500 . ?
C101 C100 1.408(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(15) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C8 H8 0.9500 . ?
C8 N3 1.304(10) . ?
C78 H78 0.9500 . ?
C78 C77 1.416(14) . ?
C76 H76 0.9500 . ?
C76 C75 1.374(14) . ?
C76 C77 1.344(16) . ?
C27 H27 0.9500 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C100 H100 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.388(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(18) . ?
C11 H11 0.9500 . ?
C75 H75 0.9500 . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
C46 H46 0.9500 . ?
C93 H93 0.9500 . ?
C93 C92 1.378(14) . ?
C91 H91 0.9500 . ?
C91 C92 1.381(16) . ?
C92 H92 0.9500 . ?
C31 H31 0.9500 . ?
C77 H77 0.9500 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 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
O3 Er2 N6 121.19(18) . . ?
O3 Er2 N3 67.33(18) . . ?
O11 Er2 O3 84.38(17) . . ?
O11 Er2 O12 75.23(17) . . ?
O11 Er2 O2 107.94(16) . . ?
O11 Er2 O6 79.61(17) . . ?
O11 Er2 O5 153.29(17) . . ?
O11 Er2 N6 136.28(19) . . ?
O11 Er2 N3 80.68(19) . . ?
O12 Er2 O3 80.75(18) . . ?
O12 Er2 O2 153.93(18) . . ?
O12 Er2 O6 87.71(18) . . ?
O12 Er2 O5 100.23(17) . . ?
O12 Er2 N6 75.09(18) . . ?
O12 Er2 N3 141.56(19) . . ?
O2 Er2 O3 125.08(17) . . ?
O2 Er2 O6 68.00(16) . . ?
O2 Er2 O5 87.80(17) . . ?
O2 Er2 N6 86.58(18) . . ?
O2 Er2 N3 62.71(18) . . ?
O6 Er2 O3 162.23(17) . . ?
O6 Er2 N6 67.84(18) . . ?
O6 Er2 N3 117.00(18) . . ?
O5 Er2 O3 68.92(17) . . ?
O5 Er2 O6 126.91(17) . . ?
O5 Er2 N6 64.05(18) . . ?
O5 Er2 N3 88.11(19) . . ?
N6 Er2 N3 139.8(2) . . ?
O9 Er1 O8 144.95(18) . . ?
O9 Er1 O2 133.32(17) . . ?
O9 Er1 O6 87.32(19) . . ?
O9 Er1 N1 131.8(2) . . ?
O9 Er1 O1 81.0(2) . . ?
O8 Er1 N1 73.59(19) . . ?
O8 Er1 O1 94.9(2) . . ?
O2 Er1 O8 75.15(17) . . ?
O2 Er1 N1 65.74(18) . . ?
O2 Er1 O1 129.51(19) . . ?
O6 Er1 O8 86.80(18) . . ?
O6 Er1 O2 68.28(17) . . ?
O6 Er1 N1 133.18(19) . . ?
O6 Er1 O1 161.95(19) . . ?
O7 Er1 O9 73.35(19) . . ?
O7 Er1 O8 71.87(19) . . ?
O7 Er1 O2 139.72(19) . . ?
O7 Er1 O6 87.27(19) . . ?
O7 Er1 O10 143.54(19) . . ?
O7 Er1 N1 123.7(2) . . ?
O7 Er1 O1 76.2(2) . . ?
O10 Er1 O9 72.36(18) . . ?
O10 Er1 O8 142.48(17) . . ?
O10 Er1 O2 75.29(17) . . ?
O10 Er1 O6 103.08(18) . . ?
O10 Er1 N1 73.48(18) . . ?
O10 Er1 O1 86.5(2) . . ?
O1 Er1 N1 64.0(2) . . ?
O3 Er3 O4 162.69(19) . . ?
O3 Er3 N4 133.76(19) . . ?
O3 Er3 O5 69.29(17) . . ?
O14 Er3 O3 83.23(19) . . ?
O14 Er3 O13 72.75(19) . . ?
O14 Er3 O4 83.5(2) . . ?
O14 Er3 O15 143.95(19) . . ?
O14 Er3 O16 72.82(19) . . ?
O14 Er3 N4 135.7(2) . . ?
O14 Er3 O5 133.84(18) . . ?
O13 Er3 O3 103.75(18) . . ?
O13 Er3 O4 82.9(2) . . ?
O13 Er3 O15 143.16(19) . . ?
O13 Er3 N4 74.64(19) . . ?
O13 Er3 O5 78.57(18) . . ?
O4 Er3 N4 63.2(2) . . ?
O15 Er3 O3 88.27(18) . . ?
O15 Er3 O4 95.92(19) . . ?
O15 Er3 N4 72.1(2) . . ?
O15 Er3 O5 73.38(18) . . ?
O16 Er3 O3 88.72(19) . . ?
O16 Er3 O13 141.51(19) . . ?
O16 Er3 O4 76.7(2) . . ?
O16 Er3 O15 72.02(19) . . ?
O16 Er3 N4 121.8(2) . . ?
O16 Er3 O5 139.23(18) . . ?
O5 Er3 O4 128.01(19) . . ?
O5 Er3 N4 65.11(18) . . ?
Er3 O3 Er2 109.62(19) . . ?
C14 O3 Er2 121.9(4) . . ?
C14 O3 Er3 123.6(4) . . ?
C50 O9 Er1 138.1(5) . . ?
C37 O8 Er1 133.7(5) . . ?
C65 O11 Er2 134.9(5) . . ?
C82 O14 Er3 138.3(5) . . ?
C67 O12 Er2 131.4(5) . . ?
Er2 O2 Er1 111.8(2) . . ?
C7 O2 Er2 123.9(4) . . ?
C7 O2 Er1 120.6(4) . . ?
C80 O13 Er3 137.1(5) . . ?
Er1 O6 Er2 110.20(19) . . ?
C28 O6 Er2 119.7(4) . . ?
C28 O6 Er1 121.4(4) . . ?
C35 O7 Er1 137.0(5) . . ?
C15 O4 Er3 123.4(5) . . ?
C95 O15 Er3 135.5(5) . . ?
C97 O16 Er3 135.5(5) . . ?
C52 O10 Er1 138.7(5) . . ?
C16 N4 Er3 123.6(6) . . ?
C16 N4 C20 118.2(7) . . ?
C20 N4 Er3 117.7(5) . . ?
C2 N1 Er1 122.6(6) . . ?
C2 N1 C6 118.5(7) . . ?
C6 N1 Er1 118.4(5) . . ?
Er2 O5 Er3 111.69(19) . . ?
C21 O5 Er2 121.3(4) . . ?
C21 O5 Er3 120.9(4) . . ?
C7 N2 H2 124.8 . . ?
C7 N2 N3 110.4(6) . . ?
N3 N2 H2 124.8 . . ?
C105 O19 H19A 109.5 . . ?
O11 C65 C64 115.9(7) . . ?
O11 C65 C66 123.1(7) . . ?
C66 C65 C64 121.0(7) . . ?
N5 N6 Er2 117.9(4) . . ?
C22 N6 Er2 127.8(5) . . ?
C22 N6 N5 113.3(6) . . ?
N6 N5 H5 125.1 . . ?
C21 N5 N6 109.7(6) . . ?
C21 N5 H5 125.1 . . ?
O5 C21 C20 115.7(7) . . ?
N5 C21 O5 126.8(6) . . ?
N5 C21 C20 117.3(7) . . ?
C106 O18 H18A 109.5 . . ?
C56 C57 H57 118.7 . . ?
C56 C57 C58 122.6(9) . . ?
C58 C57 H57 118.7 . . ?
C30 C29 H29 119.8 . . ?
C34 C29 H29 119.8 . . ?
C34 C29 C30 120.3(9) . . ?
C72 C73 H73 119.7 . . ?
C68 C73 H73 119.7 . . ?
C68 C73 C72 120.6(9) . . ?
C107 O17 H17A 109.5 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(8) . . ?
N4 C16 C15 114.2(8) . . ?
N4 C16 C17 122.2(8) . . ?
C17 C16 C15 123.6(8) . . ?
C59 C64 C65 119.7(8) . . ?
C59 C64 C63 117.8(9) . . ?
C63 C64 C65 122.5(8) . . ?
C94 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C90 C89 C94 119.6(8) . . ?
C104 O20 H20 109.5 . . ?
O6 C28 C23 120.5(7) . . ?
O6 C28 C27 120.8(7) . . ?
C27 C28 C23 118.7(7) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C37 C36 C35 123.2(8) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(8) . . ?
C89 C94 C95 122.4(7) . . ?
C93 C94 C89 119.5(8) . . ?
C93 C94 C95 118.1(7) . . ?
O9 C50 C51 123.6(7) . . ?
O9 C50 C49 117.4(7) . . ?
C51 C50 C49 118.9(7) . . ?
C103 C98 C97 124.3(9) . . ?
C103 C98 C99 117.8(9) . . ?
C99 C98 C97 117.9(8) . . ?
N1 C2 C1 115.9(7) . . ?
N1 C2 C3 121.8(8) . . ?
C3 C2 C1 122.2(7) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 C50 123.3(7) . . ?
C52 C51 H51 118.4 . . ?
O3 C14 C9 118.6(6) . . ?
O3 C14 C13 124.5(7) . . ?
C13 C14 C9 116.9(7) . . ?
C74 C79 C80 119.2(7) . . ?
C74 C79 C78 118.4(8) . . ?
C78 C79 C80 122.4(8) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C42 C41 C40 118.6(9) . . ?
C57 C56 H56 120.3 . . ?
C57 C56 C55 119.5(9) . . ?
C55 C56 H56 120.3 . . ?
C65 C66 H66 117.3 . . ?
C65 C66 C67 125.4(7) . . ?
C67 C66 H66 117.3 . . ?
C10 C9 C14 119.1(7) . . ?
C10 C9 C8 118.2(7) . . ?
C8 C9 C14 122.7(7) . . ?
C98 C103 H103 119.5 . . ?
C102 C103 C98 121.0(10) . . ?
C102 C103 H103 119.5 . . ?
C28 C23 C22 121.9(7) . . ?
C24 C23 C28 119.7(8) . . ?
C24 C23 C22 118.4(7) . . ?
O14 C82 C81 123.9(8) . . ?
O14 C82 C83 115.4(7) . . ?
C81 C82 C83 120.7(7) . . ?
N4 C20 C21 113.1(7) . . ?
N4 C20 C19 123.1(7) . . ?
C19 C20 C21 123.7(8) . . ?
O2 C7 C6 115.3(6) . . ?
N2 C7 O2 124.1(7) . . ?
N2 C7 C6 120.6(7) . . ?
C82 C81 H81 118.3 . . ?
C82 C81 C80 123.4(8) . . ?
C80 C81 H81 118.3 . . ?
N6 C22 C23 123.8(7) . . ?
N6 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.4(9) . . ?
C39 C40 H40 119.3 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(10) . . ?
C71 C72 H72 120.3 . . ?
O7 C35 C36 123.7(8) . . ?
O7 C35 C34 115.2(8) . . ?
C36 C35 C34 121.1(8) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(10) . . ?
C43 C42 H42 119.7 . . ?
O4 C15 C16 109.8(7) . . ?
O4 C15 H15A 109.7 . . ?
O4 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C70 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C68 C69 C70 118.8(8) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 C42 120.6(9) . . ?
C38 C43 H43 119.7 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 C72 120.2(9) . . ?
C70 C71 H71 119.9 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(8) . . ?
C25 C24 H24 119.6 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(8) . . ?
C18 C17 H17 120.7 . . ?
C57 C58 H58 121.2 . . ?
C53 C58 C57 117.6(9) . . ?
C53 C58 H58 121.2 . . ?
C84 C85 H85 118.7 . . ?
C86 C85 H85 118.7 . . ?
C86 C85 C84 122.6(10) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 C103 121.5(10) . . ?
C101 C102 H102 119.3 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25 120.4 . . ?
O13 C80 C79 115.4(7) . . ?
O13 C80 C81 124.4(7) . . ?
C81 C80 C79 120.3(7) . . ?
C85 C84 H84 120.2 . . ?
C85 C84 C83 119.6(10) . . ?
C83 C84 H84 120.2 . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.0(9) . . ?
C88 C87 H87 120.5 . . ?
C43 C38 C39 118.3(8) . . ?
C43 C38 C37 118.9(7) . . ?
C39 C38 C37 122.8(8) . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(9) . . ?
C91 C90 H90 119.9 . . ?
C79 C74 H74 119.8 . . ?
C79 C74 C75 120.5(9) . . ?
C75 C74 H74 119.8 . . ?
C4 C5 H5A 121.5 . . ?
C6 C5 C4 117.1(8) . . ?
C6 C5 H5A 121.5 . . ?
C64 C59 H59 119.3 . . ?
C64 C59 C60 121.5(10) . . ?
C60 C59 H59 119.3 . . ?
C20 C19 H19 121.2 . . ?
C20 C19 C18 117.6(9) . . ?
C18 C19 H19 121.2 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(9) . . ?
C71 C70 H70 119.5 . . ?
C49 C48 H48 120.3 . . ?
C49 C48 C47 119.3(11) . . ?
C47 C48 H48 120.3 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C1 C2 111.1(7) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C84 C83 C82 123.2(8) . . ?
C88 C83 C82 119.8(8) . . ?
C88 C83 C84 117.0(8) . . ?
N1 C6 C7 112.6(6) . . ?
N1 C6 C5 123.0(7) . . ?
C5 C6 C7 124.4(7) . . ?
C73 C68 C69 119.9(8) . . ?
C73 C68 C67 119.7(8) . . ?
C69 C68 C67 120.4(7) . . ?
C34 C33 H33 121.8 . . ?
C34 C33 C32 116.4(9) . . ?
C32 C33 H33 121.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C55 C54 H54 119.8 . . ?
C55 C54 C53 120.4(8) . . ?
C53 C54 H54 119.8 . . ?
C48 C49 C50 122.7(9) . . ?
C48 C49 C44 119.4(9) . . ?
C44 C49 C50 117.8(8) . . ?
O16 C97 C98 114.2(7) . . ?
O16 C97 C96 124.2(8) . . ?
C96 C97 C98 121.6(7) . . ?
C97 C96 H96 118.5 . . ?
C95 C96 C97 123.0(7) . . ?
C95 C96 H96 118.5 . . ?
O15 C95 C94 113.7(7) . . ?
O15 C95 C96 124.6(8) . . ?
C96 C95 C94 121.7(7) . . ?
O12 C67 C66 124.8(7) . . ?
O12 C67 C68 116.7(7) . . ?
C66 C67 C68 118.5(7) . . ?
C14 C13 C12 123.3(8) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C85 C86 C87 119.2(9) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.9(9) . . ?
C62 C61 H61 120.6 . . ?
C98 C99 H99 119.6 . . ?
C100 C99 C98 120.7(10) . . ?
C100 C99 H99 119.6 . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 120.9(12) . . ?
C46 C47 H47 119.5 . . ?
C49 C44 H44 119.5 . . ?
C45 C44 C49 120.9(11) . . ?
C45 C44 H44 119.5 . . ?
C29 C34 C35 117.9(8) . . ?
C29 C34 C33 121.6(8) . . ?
C33 C34 C35 120.4(8) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119.4(9) . . ?
C54 C55 H55 120.3 . . ?
C58 C53 C54 120.5(8) . . ?
C58 C53 C52 121.5(8) . . ?
C54 C53 C52 117.8(7) . . ?
C17 C18 C19 120.3(9) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C40 C39 C38 120.6(9) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C87 C88 C83 122.5(9) . . ?
C87 C88 H88 118.8 . . ?
C83 C88 H88 118.8 . . ?
O10 C52 C51 123.4(7) . . ?
O10 C52 C53 116.1(7) . . ?
C51 C52 C53 120.5(7) . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(9) . . ?
C27 C26 H26 119.6 . . ?
C102 C101 H101 120.1 . . ?
C102 C101 C100 119.9(10) . . ?
C100 C101 H101 120.1 . . ?
C33 C32 H32 118.4 . . ?
C31 C32 C33 123.2(10) . . ?
C31 C32 H32 118.4 . . ?
O19 C105 H10A 109.5 . . ?
O19 C105 H10B 109.5 . . ?
O19 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C9 C8 H8 117.8 . . ?
N3 C8 C9 124.4(7) . . ?
N3 C8 H8 117.8 . . ?
C79 C78 H78 119.9 . . ?
C79 C78 C77 120.2(10) . . ?
C77 C78 H78 119.9 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C77 C76 C75 120.3(10) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 H27 119.7 . . ?
O17 C107 H10G 109.5 . . ?
O17 C107 H10H 109.5 . . ?
O17 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C99 C100 C101 119.1(12) . . ?
C99 C100 H100 120.5 . . ?
C101 C100 H100 120.5 . . ?
C64 C63 H63 120.2 . . ?
C64 C63 C62 119.7(10) . . ?
C62 C63 H63 120.2 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(12) . . ?
C46 C45 H45 120.4 . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(10) . . ?
C76 C75 H75 119.6 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(10) . . ?
C61 C60 H60 119.6 . . ?
C61 C62 C63 121.3(10) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C47 C46 C45 120.0(11) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 119.9(9) . . ?
C92 C93 H93 120.0 . . ?
C90 C91 H91 120.2 . . ?
C92 C91 C90 119.5(10) . . ?
C92 C91 H91 120.2 . . ?
C93 C92 C91 121.0(11) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C1 O1 Er1 124.4(5) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(9) . . ?
C32 C31 H31 120.9 . . ?
C78 C77 H77 120.1 . . ?
C76 C77 C78 119.8(11) . . ?
C76 C77 H77 120.1 . . ?
N2 N3 Er2 117.9(4) . . ?
C8 N3 Er2 126.0(5) . . ?
C8 N3 N2 115.2(6) . . ?
O8 C37 C36 123.9(8) . . ?
O8 C37 C38 116.0(7) . . ?
C36 C37 C38 120.0(7) . . ?
O20 C104 H10J 109.5 . . ?
O20 C104 H10K 109.5 . . ?
O20 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O18 C106 H10D 109.5 . . ?
O18 C106 H10E 109.5 . . ?
O18 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 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
Er2 O3 C14 C9 -58.8(8) . . . . ?
Er2 O3 C14 C13 122.8(7) . . . . ?
Er2 O11 C65 C64 173.7(5) . . . . ?
Er2 O11 C65 C66 -8.7(12) . . . . ?
Er2 O12 C67 C66 19.9(12) . . . . ?
Er2 O12 C67 C68 -161.3(5) . . . . ?
Er2 O2 C7 N2 -10.2(10) . . . . ?
Er2 O2 C7 C6 170.1(4) . . . . ?
Er2 O6 C28 C23 -62.3(8) . . . . ?
Er2 O6 C28 C27 118.6(7) . . . . ?
Er2 O5 C21 N5 -3.9(9) . . . . ?
Er2 O5 C21 C20 179.7(4) . . . . ?
Er2 N6 N5 C21 3.2(7) . . . . ?
Er2 N6 C22 C23 9.7(10) . . . . ?
Er1 O9 C50 C51 -4.6(12) . . . . ?
Er1 O9 C50 C49 -179.9(5) . . . . ?
Er1 O8 C37 C36 -18.9(12) . . . . ?
Er1 O8 C37 C38 164.0(5) . . . . ?
Er1 O2 C7 N2 146.5(6) . . . . ?
Er1 O2 C7 C6 -33.2(8) . . . . ?
Er1 O6 C28 C23 82.2(8) . . . . ?
Er1 O6 C28 C27 -96.9(8) . . . . ?
Er1 O7 C35 C36 18.9(13) . . . . ?
Er1 O7 C35 C34 -161.7(6) . . . . ?
Er1 O10 C52 C51 -3.5(12) . . . . ?
Er1 O10 C52 C53 175.6(5) . . . . ?
Er1 N1 C2 C1 10.0(9) . . . . ?
Er1 N1 C2 C3 -169.8(6) . . . . ?
Er1 N1 C6 C7 -4.5(8) . . . . ?
Er1 N1 C6 C5 172.2(6) . . . . ?
Er3 O3 C14 C9 93.9(7) . . . . ?
Er3 O3 C14 C13 -84.5(8) . . . . ?
Er3 O14 C82 C81 3.7(13) . . . . ?
Er3 O14 C82 C83 -178.4(5) . . . . ?
Er3 O13 C80 C79 179.1(5) . . . . ?
Er3 O13 C80 C81 -0.7(13) . . . . ?
Er3 O4 C15 C16 -28.3(9) . . . . ?
Er3 O15 C95 C94 168.8(5) . . . . ?
Er3 O15 C95 C96 -12.2(12) . . . . ?
Er3 O16 C97 C98 -158.3(6) . . . . ?
Er3 O16 C97 C96 23.7(13) . . . . ?
Er3 N4 C16 C15 -10.3(10) . . . . ?
Er3 N4 C16 C17 169.6(6) . . . . ?
Er3 N4 C20 C21 9.3(8) . . . . ?
Er3 N4 C20 C19 -170.0(6) . . . . ?
Er3 O5 C21 N5 146.4(6) . . . . ?
Er3 O5 C21 C20 -30.0(7) . . . . ?
O3 C14 C9 C10 179.1(7) . . . . ?
O3 C14 C9 C8 -0.5(11) . . . . ?
O3 C14 C13 C12 -179.4(8) . . . . ?
O9 C50 C51 C52 -4.4(12) . . . . ?
O9 C50 C49 C48 -153.7(8) . . . . ?
O9 C50 C49 C44 26.7(11) . . . . ?
O11 C65 C64 C59 14.0(13) . . . . ?
O11 C65 C64 C63 -164.1(9) . . . . ?
O11 C65 C66 C67 -8.6(13) . . . . ?
O14 C82 C81 C80 0.0(14) . . . . ?
O14 C82 C83 C84 156.9(8) . . . . ?
O14 C82 C83 C88 -24.2(11) . . . . ?
O2 C7 C6 N1 23.4(9) . . . . ?
O2 C7 C6 C5 -153.2(7) . . . . ?
O6 C28 C23 C22 4.8(12) . . . . ?
O6 C28 C23 C24 -174.2(7) . . . . ?
O6 C28 C27 C26 176.4(8) . . . . ?
O7 C35 C34 C29 23.3(12) . . . . ?
O7 C35 C34 C33 -152.9(9) . . . . ?
O16 C97 C96 C95 -2.5(13) . . . . ?
N4 C16 C15 O4 23.0(10) . . . . ?
N4 C16 C17 C18 0.8(14) . . . . ?
N4 C20 C19 C18 -1.1(12) . . . . ?
N1 C2 C1 O1 0.9(10) . . . . ?
N1 C2 C3 C4 -2.0(12) . . . . ?
O5 C21 C20 N4 12.0(9) . . . . ?
O5 C21 C20 C19 -168.8(7) . . . . ?
N2 C7 C6 N1 -156.3(7) . . . . ?
N2 C7 C6 C5 27.1(11) . . . . ?
C65 C64 C59 C60 -179.5(11) . . . . ?
C65 C64 C63 C62 179.5(11) . . . . ?
C65 C66 C67 O12 2.7(14) . . . . ?
C65 C66 C67 C68 -176.2(8) . . . . ?
N6 N5 C21 O5 0.2(10) . . . . ?
N6 N5 C21 C20 176.5(6) . . . . ?
N5 N6 C22 C23 177.6(7) . . . . ?
N5 C21 C20 N4 -164.8(6) . . . . ?
N5 C21 C20 C19 14.5(11) . . . . ?
C21 C20 C19 C18 179.8(8) . . . . ?
C57 C56 C55 C54 -2.0(15) . . . . ?
C57 C58 C53 C54 -0.8(12) . . . . ?
C57 C58 C53 C52 173.8(8) . . . . ?
C29 C30 C31 C32 -0.6(17) . . . . ?
C73 C72 C71 C70 2.8(18) . . . . ?
C73 C68 C67 O12 -44.4(11) . . . . ?
C73 C68 C67 C66 134.5(9) . . . . ?
C10 C9 C8 N3 -157.7(8) . . . . ?
C16 N4 C20 C21 -178.4(6) . . . . ?
C16 N4 C20 C19 2.3(11) . . . . ?
C16 C17 C18 C19 0.5(15) . . . . ?
C64 C65 C66 C67 168.8(8) . . . . ?
C64 C59 C60 C61 1(2) . . . . ?
C64 C63 C62 C61 -1(2) . . . . ?
C89 C94 C95 O15 146.1(8) . . . . ?
C89 C94 C95 C96 -32.9(12) . . . . ?
C89 C94 C93 C92 -2.1(17) . . . . ?
C89 C90 C91 C92 4(2) . . . . ?
C28 C23 C22 N6 21.9(12) . . . . ?
C28 C23 C24 C25 -3.2(13) . . . . ?
C36 C35 C34 C29 -157.3(9) . . . . ?
C36 C35 C34 C33 26.5(13) . . . . ?
C4 C5 C6 N1 -1.9(12) . . . . ?
C4 C5 C6 C7 174.4(7) . . . . ?
C94 C89 C90 C91 -7.4(16) . . . . ?
C94 C93 C92 C91 -1(2) . . . . ?
C50 C51 C52 O10 8.1(12) . . . . ?
C50 C51 C52 C53 -171.1(7) . . . . ?
C50 C49 C44 C45 176.5(9) . . . . ?
C98 C103 C102 C101 2.2(15) . . . . ?
C98 C97 C96 C95 179.7(8) . . . . ?
C98 C99 C100 C101 2.9(16) . . . . ?
C2 N1 C6 C7 -176.2(6) . . . . ?
C2 N1 C6 C5 0.4(11) . . . . ?
C2 C1 O1 Er1 -12.1(10) . . . . ?
C51 C50 C49 C48 30.7(12) . . . . ?
C51 C50 C49 C44 -148.9(8) . . . . ?
C14 C9 C8 N3 21.8(13) . . . . ?
C79 C74 C75 C76 -0.9(15) . . . . ?
C79 C78 C77 C76 -2(2) . . . . ?
C41 C40 C39 C38 -1.1(15) . . . . ?
C41 C42 C43 C38 0.5(16) . . . . ?
C56 C57 C58 C53 1.0(15) . . . . ?
C66 C65 C64 C59 -163.6(10) . . . . ?
C66 C65 C64 C63 18.3(14) . . . . ?
C9 C10 C11 C12 0.4(14) . . . . ?
C9 C14 C13 C12 2.1(12) . . . . ?
C9 C8 N3 Er2 14.5(11) . . . . ?
C9 C8 N3 N2 -177.1(7) . . . . ?
C103 C98 C97 O16 -164.9(8) . . . . ?
C103 C98 C97 C96 13.2(13) . . . . ?
C103 C98 C99 C100 -0.8(14) . . . . ?
C103 C102 C101 C100 -0.1(16) . . . . ?
C23 C28 C27 C26 -2.7(13) . . . . ?
C23 C24 C25 C26 -0.6(15) . . . . ?
C82 C81 C80 O13 -1.4(14) . . . . ?
C82 C81 C80 C79 178.8(8) . . . . ?
C82 C83 C88 C87 -178.9(8) . . . . ?
C20 N4 C16 C15 177.9(7) . . . . ?
C20 N4 C16 C17 -2.2(12) . . . . ?
C20 C19 C18 C17 -0.4(14) . . . . ?
C7 N2 N3 Er2 5.7(8) . . . . ?
C7 N2 N3 C8 -163.8(7) . . . . ?
C81 C82 C83 C84 -25.2(13) . . . . ?
C81 C82 C83 C88 153.7(8) . . . . ?
C22 N6 N5 C21 -166.0(6) . . . . ?
C22 C23 C24 C25 177.7(8) . . . . ?
C30 C29 C34 C35 -178.3(9) . . . . ?
C30 C29 C34 C33 -2.1(15) . . . . ?
C40 C41 C42 C43 -1.8(17) . . . . ?
C72 C73 C68 C69 1.6(15) . . . . ?
C72 C73 C68 C67 -179.6(9) . . . . ?
C72 C71 C70 C69 0.3(17) . . . . ?
C35 C36 C37 O8 -3.5(13) . . . . ?
C35 C36 C37 C38 173.5(8) . . . . ?
C42 C41 C40 C39 2.2(17) . . . . ?
C42 C43 C38 C39 0.5(14) . . . . ?
C42 C43 C38 C37 -179.8(9) . . . . ?
C15 C16 C17 C18 -179.3(9) . . . . ?
C69 C68 C67 O12 134.4(8) . . . . ?
C69 C68 C67 C66 -46.7(12) . . . . ?
C43 C38 C39 C40 -0.2(13) . . . . ?
C43 C38 C37 O8 -26.5(11) . . . . ?
C43 C38 C37 C36 156.3(8) . . . . ?
C24 C23 C22 N6 -159.1(8) . . . . ?
C24 C25 C26 C27 2.8(16) . . . . ?
C17 C16 C15 O4 -156.9(8) . . . . ?
C58 C57 C56 C55 0.4(16) . . . . ?
C58 C53 C52 O10 -165.2(7) . . . . ?
C58 C53 C52 C51 14.0(11) . . . . ?
C85 C84 C83 C82 179.1(9) . . . . ?
C85 C84 C83 C88 0.2(14) . . . . ?
C102 C101 C100 C99 -2.4(16) . . . . ?
C25 C26 C27 C28 -1.1(15) . . . . ?
C80 C79 C74 C75 -178.1(8) . . . . ?
C80 C79 C78 C77 179.3(11) . . . . ?
C84 C85 C86 C87 2.3(17) . . . . ?
C84 C83 C88 C87 0.0(13) . . . . ?
C90 C89 C94 C95 -175.5(8) . . . . ?
C90 C89 C94 C93 6.5(14) . . . . ?
C90 C91 C92 C93 1(2) . . . . ?
C74 C79 C80 O13 -8.5(11) . . . . ?
C74 C79 C80 C81 171.3(8) . . . . ?
C74 C79 C78 C77 -1.1(18) . . . . ?
C5 C4 C3 C2 0.4(13) . . . . ?
C59 C64 C63 C62 1.4(19) . . . . ?
C70 C69 C68 C73 1.5(14) . . . . ?
C70 C69 C68 C67 -177.3(8) . . . . ?
C48 C49 C44 C45 -3.2(15) . . . . ?
C48 C47 C46 C45 -5.0(17) . . . . ?
C1 C2 C3 C4 178.2(8) . . . . ?
C83 C82 C81 C80 -177.7(8) . . . . ?
C6 N1 C2 C1 -178.6(7) . . . . ?
C6 N1 C2 C3 1.6(11) . . . . ?
C68 C73 C72 C71 -3.8(17) . . . . ?
C68 C69 C70 C71 -2.5(15) . . . . ?
C33 C32 C31 C30 1.8(19) . . . . ?
C54 C53 C52 O10 9.5(10) . . . . ?
C54 C53 C52 C51 -171.3(7) . . . . ?
C49 C50 C51 C52 170.9(7) . . . . ?
C49 C48 C47 C46 3.5(15) . . . . ?
C49 C44 C45 C46 1.7(17) . . . . ?
C97 C98 C103 C102 177.9(8) . . . . ?
C97 C98 C99 C100 179.6(9) . . . . ?
C97 C96 C95 O15 -2.7(13) . . . . ?
C97 C96 C95 C94 176.2(8) . . . . ?
C95 C94 C93 C92 179.8(11) . . . . ?
C13 C14 C9 C10 -2.4(11) . . . . ?
C13 C14 C9 C8 178.1(8) . . . . ?
C13 C12 C11 C10 -0.7(14) . . . . ?
C86 C85 C84 C83 -1.3(17) . . . . ?
C86 C87 C88 C83 0.9(14) . . . . ?
C99 C98 C103 C102 -1.7(13) . . . . ?
C99 C98 C97 O16 14.7(11) . . . . ?
C99 C98 C97 C96 -167.3(8) . . . . ?
C47 C48 C49 C50 -179.1(8) . . . . ?
C47 C48 C49 C44 0.6(14) . . . . ?
C44 C45 C46 C47 2.4(18) . . . . ?
C34 C29 C30 C31 0.8(15) . . . . ?
C34 C33 C32 C31 -3.0(19) . . . . ?
C55 C54 C53 C58 -0.8(12) . . . . ?
C55 C54 C53 C52 -175.6(8) . . . . ?
C53 C54 C55 C56 2.2(13) . . . . ?
C39 C38 C37 O8 153.2(8) . . . . ?
C39 C38 C37 C36 -24.1(12) . . . . ?
C88 C87 C86 C85 -2.0(15) . . . . ?
C3 C4 C5 C6 1.4(13) . . . . ?
C3 C2 C1 O1 -179.3(7) . . . . ?
C32 C33 C34 C29 3.1(15) . . . . ?
C32 C33 C34 C35 179.2(10) . . . . ?
C78 C79 C80 O13 171.0(10) . . . . ?
C78 C79 C80 C81 -9.2(14) . . . . ?
C78 C79 C74 C75 2.3(14) . . . . ?
C27 C28 C23 C22 -176.1(8) . . . . ?
C27 C28 C23 C24 4.9(12) . . . . ?
C63 C64 C59 C60 -1.4(18) . . . . ?
C11 C10 C9 C14 1.2(13) . . . . ?
C11 C10 C9 C8 -179.3(8) . . . . ?
C11 C12 C13 C14 -0.6(14) . . . . ?
C75 C76 C77 C78 3(2) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C62 C61 C60 C59 0(2) . . . . ?
C93 C94 C95 O15 -35.7(11) . . . . ?
C93 C94 C95 C96 145.2(9) . . . . ?
C77 C76 C75 C74 -1.8(17) . . . . ?
N3 N2 C7 O2 2.1(10) . . . . ?
N3 N2 C7 C6 -178.2(6) . . . . ?
C37 C36 C35 O7 4.4(14) . . . . ?
C37 C36 C35 C34 -174.9(8) . . . . ?
C37 C38 C39 C40 -179.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
