# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_tb4xws_0m
_database_code_depnum_ccdc_archive 'CCDC 1538931'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H78 N6 O26 Tb4, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 N6 O28 Tb4'
_chemical_formula_weight         2167.18
_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                   13.4681(15)
_cell_length_b                   11.9193(13)
_cell_length_c                   24.483(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.984(4)
_cell_angle_gamma                90
_cell_volume                     3908.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1859 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.8193. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                7553
_reflns_number_total             8987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.116
_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)+(0.0113P)²+10.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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
Tb1 Tb 0.81539(2) 0.30559(2) 0.35577(2) 0.01574(5) Uani 1 1 d . . . . .
Tb2 Tb 0.90000(2) 0.07363(2) 0.45039(2) 0.01600(5) Uani 1 1 d . . . . .
O1 O 0.94829(17) 0.2413(2) 0.41348(9) 0.0173(5) Uani 1 1 d . . . . .
O2 O 0.97346(19) 0.2197(2) 0.52105(10) 0.0242(6) Uani 1 1 d . . . . .
O3 O 0.75084(18) 0.4736(2) 0.35095(10) 0.0219(6) Uani 1 1 d . . . . .
O4 O 0.58388(19) 0.6063(2) 0.31875(11) 0.0265(6) Uani 1 1 d . . . . .
O5 O 0.78621(17) 0.1077(2) 0.37112(10) 0.0178(5) Uani 1 1 d . . . . .
O6 O 0.64839(18) 0.2436(2) 0.32095(11) 0.0235(6) Uani 1 1 d . . . . .
O7 O 0.93356(18) -0.0266(2) 0.52991(9) 0.0191(5) Uani 1 1 d . . . . .
O8 O 1.0001(2) -0.0094(2) 0.63140(10) 0.0252(6) Uani 1 1 d . . . . .
O9 O 0.77241(18) 0.1556(2) 0.48823(10) 0.0215(5) Uani 1 1 d . . . . .
O10 O 0.73088(19) 0.3039(2) 0.43542(10) 0.0228(6) Uani 1 1 d . . . . .
O11 O 0.7871(2) 0.3452(2) 0.25371(11) 0.0296(6) Uani 1 1 d . . . . .
O12 O 0.8970(2) 0.2206(2) 0.27979(11) 0.0299(6) Uani 1 1 d . . . . .
O13 O 0.8628(2) 0.2553(3) 0.19272(11) 0.0377(7) Uani 1 1 d . . . . .
O14 O 0.3813(3) 0.4779(3) 0.28837(18) 0.0608(10) Uani 1 1 d . . . . .
H14 H 0.4279 0.5066 0.2728 0.091 Uiso 1 1 calc GR . . . .
N1 N 0.9543(2) 0.4371(2) 0.34116(12) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.7859(2) -0.0865(3) 0.45001(13) 0.0231(7) Uani 1 1 d . . . . .
N3 N 0.8491(2) 0.2730(3) 0.24039(13) 0.0252(7) Uani 1 1 d . . . . .
C1 C 1.0193(3) 0.3056(3) 0.44199(15) 0.0193(7) Uani 1 1 d . . . . .
C2 C 1.0335(3) 0.2976(3) 0.49915(15) 0.0217(8) Uani 1 1 d . . . . .
C3 C 0.9497(3) 0.2384(3) 0.57599(15) 0.0292(9) Uani 1 1 d . . . . .
H3A H 0.8956 0.1878 0.5839 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.9284 0.3164 0.5798 0.044 Uiso 1 1 calc GR . . . .
H3C H 1.0088 0.2238 0.6019 0.044 Uiso 1 1 calc GR . . . .
C4 C 1.1039(3) 0.3637(3) 0.52978(16) 0.0281(9) Uani 1 1 d . . . . .
H4 H 1.1121 0.3583 0.5687 0.034 Uiso 1 1 calc R . . . .
C5 C 1.1618(3) 0.4376(3) 0.50296(18) 0.0325(10) Uani 1 1 d . . . . .
H5 H 1.2103 0.4828 0.5235 0.039 Uiso 1 1 calc R . . . .
C6 C 1.1491(3) 0.4455(3) 0.44628(17) 0.0301(9) Uani 1 1 d . . . . .
H6 H 1.1895 0.4959 0.4282 0.036 Uiso 1 1 calc R . . . .
C7 C 1.0775(3) 0.3800(3) 0.41511(15) 0.0222(8) Uani 1 1 d . . . . .
C8 C 1.0568(3) 0.3924(3) 0.35399(15) 0.0223(8) Uani 1 1 d . . . . .
H8A H 1.1058 0.4444 0.3402 0.027 Uiso 1 1 calc R . . . .
H8B H 1.0628 0.3187 0.3360 0.027 Uiso 1 1 calc R . . . .
C9 C 0.9481(3) 0.5388(3) 0.32358(14) 0.0211(8) Uani 1 1 d . . . . .
H9 H 1.0092 0.5753 0.3184 0.025 Uiso 1 1 calc R . . . .
C10 C 0.8570(3) 0.6037(3) 0.31079(14) 0.0201(8) Uani 1 1 d . . . . .
C11 C 0.8658(3) 0.7052(3) 0.28232(15) 0.0244(8) Uani 1 1 d . . . . .
H11 H 0.9299 0.7299 0.2745 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7834(3) 0.7691(3) 0.26570(16) 0.0263(9) Uani 1 1 d . . . . .
H12 H 0.7898 0.8360 0.2453 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6899(3) 0.7346(3) 0.27910(15) 0.0235(8) Uani 1 1 d . . . . .
H13 H 0.6326 0.7786 0.2677 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6797(3) 0.6374(3) 0.30868(15) 0.0214(8) Uani 1 1 d . . . . .
C15 C 0.7627(3) 0.5670(3) 0.32431(14) 0.0199(7) Uani 1 1 d . . . . .
C16 C 0.5705(3) 0.5816(3) 0.37486(17) 0.0307(9) Uani 1 1 d . . . . .
H16A H 0.4998 0.5665 0.3780 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.5923 0.6459 0.3980 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.6102 0.5155 0.3869 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.6930(3) 0.0675(3) 0.35924(14) 0.0179(7) Uani 1 1 d . . . . .
C18 C 0.6169(3) 0.1362(3) 0.33355(14) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.5757(3) 0.3158(3) 0.29142(18) 0.0322(10) Uani 1 1 d . . . . .
H19A H 0.5192 0.3266 0.3130 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.5522 0.2813 0.2561 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.6064 0.3886 0.2850 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.5200(3) 0.0993(3) 0.32117(16) 0.0264(9) Uani 1 1 d . . . . .
H20 H 0.4705 0.1480 0.3039 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4961(3) -0.0101(3) 0.33436(17) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.4294 -0.0363 0.3269 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5687(3) -0.0801(3) 0.35810(16) 0.0264(8) Uani 1 1 d . . . . .
H22 H 0.5517 -0.1550 0.3666 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6669(3) -0.0441(3) 0.37006(15) 0.0210(8) Uani 1 1 d . . . . .
C24 C 0.7453(3) -0.1243(3) 0.39561(16) 0.0257(8) Uani 1 1 d . . . . .
H24A H 0.7154 -0.1997 0.3985 0.031 Uiso 1 1 calc R . . . .
H24B H 0.7999 -0.1303 0.3717 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7470(3) -0.1301(3) 0.49118(17) 0.0282(9) Uani 1 1 d . . . . .
H25 H 0.6943 -0.1826 0.4833 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7776(3) -0.1049(3) 0.54880(16) 0.0280(9) Uani 1 1 d . . . . .
C27 C 0.7156(3) -0.1362(4) 0.58903(18) 0.0406(12) Uani 1 1 d . . . . .
H27 H 0.6531 -0.1709 0.5784 0.049 Uiso 1 1 calc R . . . .
C28 C 0.7451(3) -0.1166(5) 0.64343(19) 0.0473(13) Uani 1 1 d . . . . .
H28 H 0.7012 -0.1344 0.6701 0.057 Uiso 1 1 calc R . . . .
C29 C 0.8387(3) -0.0711(4) 0.66021(17) 0.0382(11) Uani 1 1 d . . . . .
H29 H 0.8587 -0.0575 0.6980 0.046 Uiso 1 1 calc R . . . .
C30 C 0.9010(3) -0.0463(3) 0.62153(16) 0.0268(9) Uani 1 1 d . . . . .
C31 C 0.8702(3) -0.0574(3) 0.56517(15) 0.0221(8) Uani 1 1 d . . . . .
C32 C 1.0324(3) 0.0184(3) 0.68720(16) 0.0314(10) Uani 1 1 d . . . . .
H32A H 1.0251 -0.0472 0.7106 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.9916 0.0802 0.6990 0.047 Uiso 1 1 calc GR . . . .
H32C H 1.1026 0.0415 0.6903 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.7154(3) 0.2362(3) 0.47300(15) 0.0211(8) Uani 1 1 d . . . . .
C34 C 0.6217(3) 0.2482(3) 0.50318(17) 0.0282(9) Uani 1 1 d . . . . .
C35 C 0.6546(4) 0.2588(5) 0.56488(19) 0.0455(13) Uani 1 1 d . . . . .
H35A H 0.6936 0.1926 0.5774 0.068 Uiso 1 1 calc GR . . . .
H35B H 0.5955 0.2643 0.5850 0.068 Uiso 1 1 calc GR . . . .
H35C H 0.6956 0.3263 0.5716 0.068 Uiso 1 1 calc GR . . . .
C36 C 0.5619(3) 0.1395(4) 0.4938(2) 0.0421(12) Uani 1 1 d . . . . .
H36A H 0.5407 0.1307 0.4545 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.5030 0.1425 0.5141 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.6038 0.0757 0.5068 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.5481(7) 0.3346(8) 0.4737(4) 0.030(2) Uani 0.5 1 d . U P A 1
H37A H 0.5798 0.4086 0.4744 0.045 Uiso 0.5 1 calc GR . P A 1
H37B H 0.4875 0.3383 0.4925 0.045 Uiso 0.5 1 calc GR . P A 1
H37C H 0.5306 0.3112 0.4355 0.045 Uiso 0.5 1 calc GR . P A 1
C38 C 0.3095(4) 0.5600(4) 0.2957(2) 0.0519(13) Uani 1 1 d . . . . .
H38A H 0.2617 0.5643 0.2627 0.078 Uiso 1 1 calc GR . . . .
H38B H 0.3424 0.6328 0.3022 0.078 Uiso 1 1 calc GR . . . .
H38C H 0.2742 0.5403 0.3274 0.078 Uiso 1 1 calc GR . . . .
C37A C 0.5705(8) 0.3589(8) 0.4910(4) 0.037(2) Uani 0.5 1 d . U P A 2
H37D H 0.6177 0.4201 0.5005 0.055 Uiso 0.5 1 calc GR . P A 2
H37E H 0.5136 0.3657 0.5128 0.055 Uiso 0.5 1 calc GR . P A 2
H37F H 0.5467 0.3630 0.4519 0.055 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.293(2) . ?
Tb1 O3 2.181(2) . ?
Tb1 O5 2.427(2) . ?
Tb1 O6 2.435(2) . ?
Tb1 O10 2.358(2) . ?
Tb1 O11 2.533(3) . ?
Tb1 O12 2.474(3) . ?
Tb1 N1 2.495(3) . ?
Tb1 N3 2.933(3) . ?
Tb2 O1 2.314(2) . ?
Tb2 O2 2.578(2) . ?
Tb2 O5 2.379(2) . ?
Tb2 O7 2.312(2) 3_756 ?
Tb2 O7 2.289(2) . ?
Tb2 O8 2.640(3) 3_756 ?
Tb2 O9 2.258(2) . ?
Tb2 N2 2.450(3) . ?
O1 C1 1.361(4) . ?
O2 C2 1.377(4) . ?
O2 C3 1.432(4) . ?
O3 C15 1.309(4) . ?
O4 C14 1.389(4) . ?
O4 C16 1.435(5) . ?
O5 C17 1.347(4) . ?
O6 C18 1.393(4) . ?
O6 C19 1.440(4) . ?
O7 Tb2 2.312(2) 3_756 ?
O7 C31 1.328(4) . ?
O8 Tb2 2.640(3) 3_756 ?
O8 C30 1.402(5) . ?
O8 C32 1.429(4) . ?
O9 C33 1.262(4) . ?
O10 C33 1.257(4) . ?
O11 N3 1.265(4) . ?
O12 N3 1.268(4) . ?
O13 N3 1.219(4) . ?
O14 H14 0.8400 . ?
O14 C38 1.400(6) . ?
N1 C8 1.483(5) . ?
N1 C9 1.286(5) . ?
N2 C24 1.457(5) . ?
N2 C25 1.293(5) . ?
C1 C2 1.396(5) . ?
C1 C7 1.393(5) . ?
C2 C4 1.390(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(5) . ?
C7 C8 1.501(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.457(5) . ?
C10 C11 1.408(5) . ?
C10 C15 1.414(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 C15 1.419(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.407(5) . ?
C17 C23 1.408(5) . ?
C18 C20 1.381(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 C24 1.511(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.459(6) . ?
C26 C27 1.407(6) . ?
C26 C31 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(6) . ?
C30 C31 1.405(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.535(5) . ?
C34 C35 1.535(6) . ?
C34 C36 1.530(6) . ?
C34 C37 1.554(10) . ?
C34 C37A 1.504(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
O1 Tb1 O5 73.05(8) . . ?
O1 Tb1 O6 138.35(8) . . ?
O1 Tb1 O10 84.30(9) . . ?
O1 Tb1 O11 134.22(9) . . ?
O1 Tb1 O12 86.97(9) . . ?
O1 Tb1 N1 75.49(9) . . ?
O1 Tb1 N3 111.09(9) . . ?
O3 Tb1 O1 128.40(9) . . ?
O3 Tb1 O5 146.15(9) . . ?
O3 Tb1 O6 84.91(9) . . ?
O3 Tb1 O10 80.12(9) . . ?
O3 Tb1 O11 75.97(9) . . ?
O3 Tb1 O12 122.75(9) . . ?
O3 Tb1 N1 73.50(9) . . ?
O3 Tb1 N3 99.80(9) . . ?
O5 Tb1 Tb2 39.01(5) . . ?
O5 Tb1 O6 66.47(8) . . ?
O5 Tb1 O11 108.89(9) . . ?
O5 Tb1 O12 79.06(9) . . ?
O5 Tb1 N1 140.25(9) . . ?
O5 Tb1 N3 93.69(8) . . ?
O6 Tb1 O11 70.90(9) . . ?
O6 Tb1 O12 94.52(9) . . ?
O6 Tb1 N1 145.02(9) . . ?
O6 Tb1 N3 81.54(9) . . ?
O10 Tb1 O5 76.35(8) . . ?
O10 Tb1 O6 77.25(9) . . ?
O10 Tb1 O11 141.42(9) . . ?
O10 Tb1 O12 155.35(9) . . ?
O10 Tb1 N1 123.88(9) . . ?
O10 Tb1 N3 158.72(9) . . ?
O11 Tb1 Tb2 139.45(7) . . ?
O11 Tb1 N3 25.42(9) . . ?
O12 Tb1 O11 50.74(9) . . ?
O12 Tb1 N1 75.59(9) . . ?
O12 Tb1 N3 25.34(9) . . ?
N1 Tb1 O11 77.25(9) . . ?
N1 Tb1 N3 75.60(9) . . ?
O1 Tb2 O2 64.85(8) . . ?
O1 Tb2 O5 73.58(8) . . ?
O1 Tb2 O8 76.58(8) . 3_756 ?
O1 Tb2 N2 150.82(9) . . ?
O2 Tb2 O8 120.96(8) . 3_756 ?
O5 Tb2 O2 126.99(8) . . ?
O5 Tb2 O8 76.50(8) . 3_756 ?
O5 Tb2 N2 77.27(9) . . ?
O7 Tb2 O1 89.15(8) 3_756 . ?
O7 Tb2 O1 138.08(8) . . ?
O7 Tb2 O2 74.22(9) 3_756 . ?
O7 Tb2 O2 75.73(9) . . ?
O7 Tb2 O5 146.76(8) . . ?
O7 Tb2 O5 137.70(8) 3_756 . ?
O7 Tb2 O7 66.09(10) . 3_756 ?
O7 Tb2 O8 61.85(8) 3_756 3_756 ?
O7 Tb2 O8 115.03(8) . 3_756 ?
O7 Tb2 N2 113.93(9) 3_756 . ?
O7 Tb2 N2 70.41(9) . . ?
O9 Tb2 O1 92.48(9) . . ?
O9 Tb2 O2 71.79(9) . . ?
O9 Tb2 O5 78.92(9) . . ?
O9 Tb2 O7 88.16(9) . . ?
O9 Tb2 O7 141.45(9) . 3_756 ?
O9 Tb2 O8 155.05(8) . 3_756 ?
O9 Tb2 N2 80.50(10) . . ?
N2 Tb2 O2 136.50(9) . . ?
N2 Tb2 O8 98.07(10) . 3_756 ?
Tb1 O1 Tb2 107.22(9) . . ?
C1 O1 Tb1 126.1(2) . . ?
C1 O1 Tb2 119.8(2) . . ?
C2 O2 Tb2 113.2(2) . . ?
C2 O2 C3 117.3(3) . . ?
C3 O2 Tb2 128.9(2) . . ?
C15 O3 Tb1 137.7(2) . . ?
C14 O4 C16 115.9(3) . . ?
Tb2 O5 Tb1 101.03(8) . . ?
C17 O5 Tb1 118.3(2) . . ?
C17 O5 Tb2 128.5(2) . . ?
C18 O6 Tb1 119.5(2) . . ?
C18 O6 C19 117.0(3) . . ?
C19 O6 Tb1 123.3(2) . . ?
Tb2 O7 Tb2 113.90(10) . 3_756 ?
C31 O7 Tb2 127.9(2) . . ?
C31 O7 Tb2 118.2(2) . 3_756 ?
C30 O8 Tb2 109.3(2) . 3_756 ?
C30 O8 C32 115.3(3) . . ?
C32 O8 Tb2 131.6(2) . 3_756 ?
C33 O9 Tb2 132.4(2) . . ?
C33 O10 Tb1 137.8(2) . . ?
N3 O11 Tb1 95.3(2) . . ?
N3 O12 Tb1 98.0(2) . . ?
C38 O14 H14 109.5 . . ?
C8 N1 Tb1 116.1(2) . . ?
C9 N1 Tb1 128.1(3) . . ?
C9 N1 C8 115.8(3) . . ?
C24 N2 Tb2 114.8(2) . . ?
C25 N2 Tb2 128.0(3) . . ?
C25 N2 C24 116.4(3) . . ?
O11 N3 Tb1 59.28(17) . . ?
O11 N3 O12 115.8(3) . . ?
O12 N3 Tb1 56.63(17) . . ?
O13 N3 Tb1 177.6(3) . . ?
O13 N3 O11 122.3(3) . . ?
O13 N3 O12 121.9(3) . . ?
O1 C1 C2 119.4(3) . . ?
O1 C1 C7 121.1(3) . . ?
C7 C1 C2 119.5(3) . . ?
O2 C2 C1 114.3(3) . . ?
O2 C2 C4 124.6(3) . . ?
C4 C2 C1 121.1(4) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.3 . . ?
C5 C4 C2 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C1 C7 C6 119.0(3) . . ?
C1 C7 C8 118.6(3) . . ?
C6 C7 C8 122.2(3) . . ?
N1 C8 C7 108.6(3) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9 116.7 . . ?
N1 C9 C10 126.6(3) . . ?
C10 C9 H9 116.7 . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C15 120.4(3) . . ?
C15 C10 C9 122.8(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
O4 C14 C15 121.0(3) . . ?
C13 C14 O4 117.6(3) . . ?
C13 C14 C15 121.2(3) . . ?
O3 C15 C10 122.6(3) . . ?
O3 C15 C14 120.3(3) . . ?
C10 C15 C14 117.1(3) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 120.6(3) . . ?
O5 C17 C23 122.7(3) . . ?
C18 C17 C23 116.7(3) . . ?
O6 C18 C17 114.2(3) . . ?
C20 C18 O6 123.1(3) . . ?
C20 C18 C17 122.7(3) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 120.5 . . ?
C18 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C17 C23 C24 119.9(3) . . ?
C22 C23 C17 120.1(3) . . ?
C22 C23 C24 120.0(3) . . ?
N2 C24 C23 111.3(3) . . ?
N2 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N2 C25 H25 117.5 . . ?
N2 C25 C26 125.0(4) . . ?
C26 C25 H25 117.5 . . ?
C27 C26 C25 119.6(4) . . ?
C31 C26 C25 121.2(4) . . ?
C31 C26 C27 119.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 H29 120.6 . . ?
O8 C30 C31 112.2(3) . . ?
C29 C30 O8 126.3(4) . . ?
C29 C30 C31 121.5(4) . . ?
O7 C31 C26 122.9(3) . . ?
O7 C31 C30 117.9(3) . . ?
C26 C31 C30 119.1(3) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 C34 115.7(3) . . ?
O10 C33 O9 124.3(3) . . ?
O10 C33 C34 120.0(3) . . ?
C33 C34 C37 110.8(4) . . ?
C35 C34 C33 108.3(3) . . ?
C35 C34 C37 120.5(5) . . ?
C36 C34 C33 107.2(3) . . ?
C36 C34 C35 108.1(4) . . ?
C36 C34 C37 101.0(5) . . ?
C37A C34 C33 111.7(5) . . ?
C37A C34 C35 101.7(5) . . ?
C37A C34 C36 119.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C37A H37D 109.5 . . ?
C34 C37A H37E 109.5 . . ?
C34 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14 O4 0.84 2.57 3.149(5) 127.3 .
C16 H16C O3 0.98 2.23 2.864(5) 121.5 .
C32 H32A O12 0.98 2.32 3.085(5) 134.4 3_756

_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_mo_gd4xws_0m
_database_code_depnum_ccdc_archive 'CCDC 1538938'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H78 Gd4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Gd4 N6 O28'
_chemical_formula_weight         2160.50
_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                   13.4900(7)
_cell_length_b                   11.9674(6)
_cell_length_c                   24.5060(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.961(2)
_cell_angle_gamma                90
_cell_volume                     3934.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1752 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8989. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6827
_reflns_number_total             9047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.093
_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)+(0.0001P)²+13.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C0AA(H0AA,H0AB,H0AC), C38(H38A,H38B,H38C)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18498(2) 0.69397(2) 0.64498(2) 0.01562(7) Uani 1 1 d . . . . .
Gd2 Gd 0.10000(2) 0.92602(2) 0.55009(2) 0.01612(7) Uani 1 1 d . . . . .
O1 O 0.0511(2) 0.7575(3) 0.58686(13) 0.0166(8) Uani 1 1 d . . . . .
O2 O 0.0258(3) 0.7802(3) 0.47944(14) 0.0247(9) Uani 1 1 d . . . . .
O3 O 0.2496(2) 0.5248(3) 0.64918(14) 0.0209(8) Uani 1 1 d . . . . .
O4 O 0.4155(3) 0.3929(3) 0.68206(15) 0.0264(9) Uani 1 1 d . . . . .
O5 O 0.2150(2) 0.8929(3) 0.62946(13) 0.0179(8) Uani 1 1 d . . . . .
O6 O 0.3520(2) 0.7574(3) 0.67955(15) 0.0231(9) Uani 1 1 d . . . . .
O7 O 0.0675(2) 1.0266(3) 0.46999(14) 0.0213(8) Uani 1 1 d . . . . .
O8 O -0.0002(3) 1.0103(3) 0.36847(14) 0.0251(9) Uani 1 1 d . . . . .
O9 O 0.2279(3) 0.8429(3) 0.51156(14) 0.0227(8) Uani 1 1 d . . . . .
O10 O 0.2692(2) 0.6955(3) 0.56489(14) 0.0230(8) Uani 1 1 d . . . . .
O11 O 0.2146(3) 0.6551(3) 0.74760(15) 0.0312(10) Uani 1 1 d . . . . .
O12 O 0.1032(3) 0.7774(3) 0.72128(15) 0.0304(10) Uani 1 1 d . . . . .
O13 O 0.1375(3) 0.7439(4) 0.80855(16) 0.0383(11) Uani 1 1 d . . . . .
N1 N 0.0463(3) 0.5607(4) 0.65886(17) 0.0192(10) Uani 1 1 d . . . . .
N2 N 0.2154(3) 1.0872(4) 0.55005(19) 0.0269(11) Uani 1 1 d . . . . .
N3 N 0.1518(3) 0.7256(4) 0.76079(19) 0.0275(11) Uani 1 1 d . . . . .
C1 C -0.0194(4) 0.6927(4) 0.5587(2) 0.0196(11) Uani 1 1 d . . . . .
C2 C -0.0340(4) 0.7021(5) 0.5013(2) 0.0240(12) Uani 1 1 d . . . . .
C3 C 0.0496(4) 0.7621(5) 0.4244(2) 0.0307(14) Uani 1 1 d . . . . .
H3A H -0.009949 0.774563 0.398698 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.072889 0.685159 0.420794 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.102130 0.814182 0.416276 0.046 Uiso 1 1 calc GR . . . .
C4 C -0.1044(4) 0.6360(5) 0.4702(2) 0.0313(14) Uani 1 1 d . . . . .
H4 H -0.113009 0.641638 0.431368 0.038 Uiso 1 1 calc R . . . .
C5 C -0.1613(4) 0.5621(5) 0.4975(2) 0.0342(15) Uani 1 1 d . . . . .
H5 H -0.209674 0.516827 0.477057 0.041 Uiso 1 1 calc R . . . .
C6 C -0.1486(4) 0.5534(5) 0.5538(2) 0.0305(14) Uani 1 1 d . . . . .
H6 H -0.188367 0.502335 0.571682 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0776(4) 0.6189(5) 0.5850(2) 0.0245(13) Uani 1 1 d . . . . .
C8 C -0.0565(4) 0.6052(4) 0.6462(2) 0.0223(12) Uani 1 1 d . . . . .
H8A H -0.062640 0.678122 0.664644 0.027 Uiso 1 1 calc R . . . .
H8B H -0.105243 0.552875 0.659841 0.027 Uiso 1 1 calc R . . . .
C9 C 0.0520(4) 0.4599(4) 0.6762(2) 0.0201(12) Uani 1 1 d . . . . .
H9 H -0.009046 0.423634 0.681183 0.024 Uiso 1 1 calc R . . . .
C10 C 0.1430(4) 0.3948(4) 0.6892(2) 0.0177(11) Uani 1 1 d . . . . .
C11 C 0.1348(4) 0.2933(4) 0.7174(2) 0.0240(12) Uani 1 1 d . . . . .
H11 H 0.070830 0.268370 0.725134 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2169(4) 0.2296(5) 0.7340(2) 0.0278(14) Uani 1 1 d . . . . .
H12 H 0.210383 0.162480 0.754014 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3096(4) 0.2648(5) 0.7211(2) 0.0256(13) Uani 1 1 d . . . . .
H13 H 0.367028 0.221483 0.732585 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3198(4) 0.3620(5) 0.6917(2) 0.0219(12) Uani 1 1 d . . . . .
C15 C 0.2376(4) 0.4311(4) 0.6758(2) 0.0183(11) Uani 1 1 d . . . . .
C16 C 0.4299(4) 0.4171(5) 0.6258(2) 0.0337(15) Uani 1 1 d . . . . .
H16A H 0.401312 0.356743 0.602172 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.501405 0.423281 0.622231 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.396926 0.487726 0.614855 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.3076(4) 0.9328(5) 0.6416(2) 0.0189(11) Uani 1 1 d . . . . .
C18 C 0.3834(4) 0.8642(4) 0.6668(2) 0.0204(12) Uani 1 1 d . . . . .
C19 C 0.4242(4) 0.6838(5) 0.7088(2) 0.0335(15) Uani 1 1 d . . . . .
H19A H 0.392830 0.611665 0.715048 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.448328 0.717385 0.744219 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.480392 0.672436 0.687107 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.4806(4) 0.9002(5) 0.6790(2) 0.0242(13) Uani 1 1 d . . . . .
H20 H 0.530000 0.851435 0.696211 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5044(4) 1.0079(5) 0.6659(2) 0.0302(14) Uani 1 1 d . . . . .
H21 H 0.571083 1.033369 0.673542 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4327(4) 1.0793(5) 0.6417(2) 0.0279(13) Uani 1 1 d . . . . .
H22 H 0.450132 1.153610 0.632982 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3347(4) 1.0430(4) 0.6300(2) 0.0194(12) Uani 1 1 d . . . . .
C24 C 0.2563(4) 1.1239(4) 0.6048(2) 0.0266(13) Uani 1 1 d . . . . .
H24A H 0.201755 1.129648 0.628708 0.032 Uiso 1 1 calc R . . . .
H24B H 0.286330 1.198956 0.602188 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2537(4) 1.1300(5) 0.5087(2) 0.0302(14) Uani 1 1 d . . . . .
H25 H 0.306643 1.181872 0.516414 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2226(4) 1.1054(5) 0.4512(2) 0.0273(14) Uani 1 1 d . . . . .
C27 C 0.2838(4) 1.1382(6) 0.4112(3) 0.0450(19) Uani 1 1 d . . . . .
H27 H 0.345660 1.173959 0.421825 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2547(5) 1.1189(6) 0.3567(3) 0.0481(19) Uani 1 1 d . . . . .
H28 H 0.298517 1.136608 0.330029 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1617(4) 1.0736(6) 0.3405(2) 0.0394(16) Uani 1 1 d . . . . .
H29 H 0.141540 1.061214 0.302660 0.047 Uiso 1 1 calc R . . . .
C30 C 0.0996(4) 1.0471(5) 0.3786(2) 0.0262(13) Uani 1 1 d . . . . .
C31 C 0.1302(4) 1.0573(5) 0.4348(2) 0.0224(12) Uani 1 1 d . . . . .
C32 C -0.0319(4) 0.9826(5) 0.3127(2) 0.0300(14) Uani 1 1 d . . . . .
H32A H -0.102587 0.962051 0.309222 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.007490 0.919570 0.301301 0.045 Uiso 1 1 calc GR . . . .
H32C H -0.022378 1.047287 0.289242 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.2851(4) 0.7632(5) 0.5272(2) 0.0214(12) Uani 1 1 d . . . . .
C34 C 0.3790(4) 0.7508(5) 0.4975(2) 0.0262(13) Uani 1 1 d . . . . .
C35 C 0.3463(5) 0.7403(6) 0.4357(3) 0.051(2) Uani 1 1 d . U . . .
H35A H 0.304469 0.673798 0.428961 0.077 Uiso 1 1 calc GR . . . .
H35B H 0.405373 0.733615 0.415777 0.077 Uiso 1 1 calc GR . . . .
H35C H 0.308343 0.806852 0.423008 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.4385(4) 0.8596(6) 0.5063(3) 0.0445(18) Uani 1 1 d . . . . .
H36A H 0.397337 0.922506 0.491817 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.498570 0.855094 0.487170 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.457482 0.870689 0.545653 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.4523(14) 0.6644(15) 0.5277(7) 0.038(5) Uani 0.5 1 d . U P A 1
H37A H 0.471614 0.689787 0.565319 0.057 Uiso 0.5 1 calc GR . P A 1
H37B H 0.511839 0.657795 0.508158 0.057 Uiso 0.5 1 calc GR . P A 1
H37C H 0.419445 0.591486 0.528509 0.057 Uiso 0.5 1 calc GR . P A 1
C0AA C 0.4281(14) 0.6407(17) 0.5097(7) 0.045(5) Uani 0.5 1 d . U P A 2
H0AA H 0.452549 0.636929 0.548683 0.067 Uiso 0.5 1 calc GR . P A 2
H0AB H 0.484102 0.632310 0.487551 0.067 Uiso 0.5 1 calc GR . P A 2
H0AC H 0.379790 0.580597 0.500695 0.067 Uiso 0.5 1 calc GR . P A 2
O14 O 0.6187(4) 0.5212(4) 0.7114(3) 0.0674(15) Uani 1 1 d . . . . .
H14 H 0.573215 0.492835 0.727858 0.101 Uiso 1 1 calc GR . . . .
C38 C 0.6912(5) 0.4390(6) 0.7036(3) 0.055(2) Uani 1 1 d . . . . .
H38A H 0.722946 0.456234 0.670446 0.083 Uiso 1 1 calc GR . . . .
H38B H 0.659125 0.365532 0.699686 0.083 Uiso 1 1 calc GR . . . .
H38C H 0.741705 0.438203 0.735406 0.083 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
Gd1 O1 2.310(3) . ?
Gd1 O3 2.202(3) . ?
Gd1 O5 2.451(3) . ?
Gd1 O6 2.444(3) . ?
Gd1 O10 2.368(3) . ?
Gd1 O11 2.548(4) . ?
Gd1 O12 2.478(4) . ?
Gd1 N1 2.509(4) . ?
Gd2 Gd2 3.8815(5) 3_576 ?
Gd2 O1 2.332(3) . ?
Gd2 O2 2.586(3) . ?
Gd2 O5 2.391(3) . ?
Gd2 O7 2.305(3) . ?
Gd2 O7 2.332(3) 3_576 ?
Gd2 O8 2.634(4) 3_576 ?
Gd2 O9 2.280(3) . ?
Gd2 N2 2.479(5) . ?
O1 C1 1.359(6) . ?
O2 C2 1.379(6) . ?
O2 C3 1.434(6) . ?
O3 C15 1.316(6) . ?
O4 C14 1.387(6) . ?
O4 C16 1.441(6) . ?
O5 C17 1.342(6) . ?
O6 C18 1.392(6) . ?
O6 C19 1.448(6) . ?
O7 C31 1.321(6) . ?
O8 C30 1.414(6) . ?
O8 C32 1.428(6) . ?
O9 C33 1.261(6) . ?
O10 C33 1.264(6) . ?
O11 N3 1.261(6) . ?
O12 N3 1.272(6) . ?
O13 N3 1.225(5) . ?
N1 C8 1.488(6) . ?
N1 C9 1.279(6) . ?
N2 C24 1.463(7) . ?
N2 C25 1.289(7) . ?
C1 C2 1.403(7) . ?
C1 C7 1.385(7) . ?
C2 C4 1.399(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(7) . ?
C7 C8 1.507(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.460(7) . ?
C10 C11 1.407(7) . ?
C10 C15 1.420(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 C15 1.405(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(7) . ?
C17 C23 1.406(7) . ?
C18 C20 1.383(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(7) . ?
C23 C24 1.518(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.458(8) . ?
C26 C27 1.402(8) . ?
C26 C31 1.394(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.355(8) . ?
C30 C31 1.402(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(7) . ?
C34 C35 1.539(8) . ?
C34 C36 1.533(8) . ?
C34 C37 1.562(18) . ?
C34 C0AA 1.49(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
O14 H14 0.8400 . ?
O14 C38 1.414(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O1 Gd1 O5 73.48(11) . . ?
O1 Gd1 O6 138.17(12) . . ?
O1 Gd1 O10 84.17(12) . . ?
O1 Gd1 O11 134.50(12) . . ?
O1 Gd1 O12 87.23(12) . . ?
O1 Gd1 N1 75.32(13) . . ?
O3 Gd1 O1 127.73(12) . . ?
O3 Gd1 O5 146.01(12) . . ?
O3 Gd1 O6 85.60(12) . . ?
O3 Gd1 O10 79.87(13) . . ?
O3 Gd1 O11 76.43(13) . . ?
O3 Gd1 O12 122.70(13) . . ?
O3 Gd1 N1 72.92(13) . . ?
O5 Gd1 O11 108.61(12) . . ?
O5 Gd1 O12 79.59(12) . . ?
O5 Gd1 N1 140.90(12) . . ?
O6 Gd1 O5 65.86(11) . . ?
O6 Gd1 O11 70.75(12) . . ?
O6 Gd1 O12 94.58(13) . . ?
O6 Gd1 N1 145.51(13) . . ?
O10 Gd1 O5 76.27(12) . . ?
O10 Gd1 O6 77.31(12) . . ?
O10 Gd1 O11 141.26(12) . . ?
O10 Gd1 O12 155.79(13) . . ?
O10 Gd1 N1 123.11(13) . . ?
O12 Gd1 O11 50.58(12) . . ?
O12 Gd1 N1 75.94(13) . . ?
N1 Gd1 O11 78.03(13) . . ?
O1 Gd2 Gd2 115.65(8) . 3_576 ?
O1 Gd2 O2 64.51(11) . . ?
O1 Gd2 O5 74.22(11) . . ?
O1 Gd2 O7 89.14(12) . 3_576 ?
O1 Gd2 O8 76.69(11) . 3_576 ?
O1 Gd2 N2 151.17(13) . . ?
O2 Gd2 Gd2 71.87(8) . 3_576 ?
O2 Gd2 O8 120.64(11) . 3_576 ?
O5 Gd2 Gd2 159.97(8) . 3_576 ?
O5 Gd2 O2 127.31(11) . . ?
O5 Gd2 O8 76.77(11) . 3_576 ?
O5 Gd2 N2 77.00(13) . . ?
O7 Gd2 Gd2 33.39(8) . 3_576 ?
O7 Gd2 Gd2 32.96(8) 3_576 3_576 ?
O7 Gd2 O1 138.07(12) . . ?
O7 Gd2 O2 75.87(12) . . ?
O7 Gd2 O2 73.95(12) 3_576 . ?
O7 Gd2 O5 146.00(12) . . ?
O7 Gd2 O5 138.09(11) 3_576 . ?
O7 Gd2 O7 66.35(14) . 3_576 ?
O7 Gd2 O8 115.29(11) . 3_576 ?
O7 Gd2 O8 61.90(11) 3_576 3_576 ?
O7 Gd2 N2 113.92(13) 3_576 . ?
O7 Gd2 N2 69.97(14) . . ?
O8 Gd2 Gd2 88.32(8) 3_576 3_576 ?
O9 Gd2 Gd2 116.32(9) . 3_576 ?
O9 Gd2 O1 92.28(12) . . ?
O9 Gd2 O2 71.67(12) . . ?
O9 Gd2 O5 79.03(12) . . ?
O9 Gd2 O7 141.02(12) . 3_576 ?
O9 Gd2 O7 87.72(12) . . ?
O9 Gd2 O8 155.34(12) . 3_576 ?
O9 Gd2 N2 80.60(14) . . ?
N2 Gd2 Gd2 92.30(10) . 3_576 ?
N2 Gd2 O2 136.43(13) . . ?
N2 Gd2 O8 98.39(13) . 3_576 ?
Gd1 O1 Gd2 106.76(13) . . ?
C1 O1 Gd1 125.9(3) . . ?
C1 O1 Gd2 120.5(3) . . ?
C2 O2 Gd2 113.5(3) . . ?
C2 O2 C3 117.4(4) . . ?
C3 O2 Gd2 128.5(3) . . ?
C15 O3 Gd1 137.6(3) . . ?
C14 O4 C16 116.0(4) . . ?
Gd2 O5 Gd1 100.59(12) . . ?
C17 O5 Gd1 118.4(3) . . ?
C17 O5 Gd2 129.2(3) . . ?
C18 O6 Gd1 119.9(3) . . ?
C18 O6 C19 117.7(4) . . ?
C19 O6 Gd1 122.1(3) . . ?
Gd2 O7 Gd2 113.65(14) . 3_576 ?
C31 O7 Gd2 117.8(3) . 3_576 ?
C31 O7 Gd2 128.5(3) . . ?
C30 O8 Gd2 109.2(3) . 3_576 ?
C30 O8 C32 115.2(4) . . ?
C32 O8 Gd2 131.8(3) . 3_576 ?
C33 O9 Gd2 132.0(3) . . ?
C33 O10 Gd1 138.0(3) . . ?
N3 O11 Gd1 95.2(3) . . ?
N3 O12 Gd1 98.3(3) . . ?
C8 N1 Gd1 115.9(3) . . ?
C9 N1 Gd1 128.6(3) . . ?
C9 N1 C8 115.5(4) . . ?
C24 N2 Gd2 114.2(3) . . ?
C25 N2 Gd2 127.7(4) . . ?
C25 N2 C24 117.2(5) . . ?
O11 N3 O12 115.9(4) . . ?
O13 N3 O11 122.7(5) . . ?
O13 N3 O12 121.4(5) . . ?
O1 C1 C2 118.8(5) . . ?
O1 C1 C7 121.8(5) . . ?
C7 C1 C2 119.4(5) . . ?
O2 C2 C1 114.6(4) . . ?
O2 C2 C4 124.3(5) . . ?
C4 C2 C1 121.1(5) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.8 . . ?
C5 C4 C2 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C1 C7 C6 119.4(5) . . ?
C1 C7 C8 118.5(5) . . ?
C6 C7 C8 122.0(5) . . ?
N1 C8 C7 108.7(4) . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 H9 116.7 . . ?
N1 C9 C10 126.6(5) . . ?
C10 C9 H9 116.7 . . ?
C11 C10 C9 117.4(5) . . ?
C11 C10 C15 119.8(5) . . ?
C15 C10 C9 122.8(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
O4 C14 C15 121.1(5) . . ?
C13 C14 O4 117.2(5) . . ?
C13 C14 C15 121.5(5) . . ?
O3 C15 C10 122.4(4) . . ?
O3 C15 C14 120.4(5) . . ?
C14 C15 C10 117.2(5) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 120.6(5) . . ?
O5 C17 C23 123.0(5) . . ?
C18 C17 C23 116.4(5) . . ?
O6 C18 C17 114.2(4) . . ?
C20 C18 O6 122.8(5) . . ?
C20 C18 C17 123.0(5) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 120.7 . . ?
C21 C20 C18 118.7(5) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C17 C23 C24 119.7(5) . . ?
C22 C23 C17 120.8(5) . . ?
C22 C23 C24 119.4(5) . . ?
N2 C24 C23 111.3(4) . . ?
N2 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N2 C25 H25 117.3 . . ?
N2 C25 C26 125.5(5) . . ?
C26 C25 H25 117.3 . . ?
C27 C26 C25 119.3(5) . . ?
C31 C26 C25 121.4(5) . . ?
C31 C26 C27 119.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 O8 126.7(5) . . ?
C29 C30 C31 121.2(5) . . ?
C31 C30 O8 112.1(5) . . ?
O7 C31 C26 122.7(5) . . ?
O7 C31 C30 118.3(5) . . ?
C26 C31 C30 118.8(5) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 O10 124.2(5) . . ?
O9 C33 C34 116.1(5) . . ?
O10 C33 C34 119.7(5) . . ?
C33 C34 C35 108.0(5) . . ?
C33 C34 C36 107.3(5) . . ?
C33 C34 C37 110.7(8) . . ?
C35 C34 C37 120.9(8) . . ?
C36 C34 C35 107.4(5) . . ?
C36 C34 C37 101.5(8) . . ?
C0AA C34 C33 111.3(9) . . ?
C0AA C34 C35 101.5(8) . . ?
C0AA C34 C36 120.5(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C0AA H0AA 109.5 . . ?
C34 C0AA H0AB 109.5 . . ?
C34 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C38 O14 H14 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16C O3 0.98 2.28 2.863(7) 117.1 .
C32 H32C O12 0.98 2.37 3.114(7) 132.6 3_576
O14 H14 O4 0.84 2.59 3.159(7) 125.9 .

_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_mo_dy4xws_0m
_database_code_depnum_ccdc_archive 'CCDC 1538932'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H78 Dy4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Dy4 N6 O28'
_chemical_formula_weight         2181.50
_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                   13.457(03)
_cell_length_b                   11.905(02)
_cell_length_c                   24.500(06)
_cell_angle_alpha                90
_cell_angle_beta                 96.03
_cell_angle_gamma                90
_cell_volume                     3903.1(07)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1138 before and 0.0497 after correction. The Ratio of minimum to maximum transmission is 0.8884. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53678
_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         27.488
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7995
_reflns_number_total             8944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8944
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0040P)²+12.1803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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
Dy1 Dy 1.18449(2) 0.69608(2) 0.64402(2) 0.01349(4) Uani 1 1 d . . . . .
Dy2 Dy 1.09977(2) 0.92687(2) 0.54942(2) 0.01338(4) Uani 1 1 d . . . . .
O1 O 1.05152(18) 0.7606(2) 0.58637(10) 0.0147(5) Uani 1 1 d . . . . .
O2 O 1.0267(2) 0.7807(2) 0.47875(11) 0.0219(6) Uani 1 1 d . . . . .
O3 O 1.24830(19) 0.5286(2) 0.64795(11) 0.0197(6) Uani 1 1 d . . . . .
O4 O 1.4160(2) 0.3956(2) 0.68036(12) 0.0246(6) Uani 1 1 d . . . . .
O5 O 1.21319(18) 0.8925(2) 0.62877(10) 0.0145(5) Uani 1 1 d . . . . .
O6 O 1.35115(19) 0.7574(2) 0.67922(11) 0.0207(6) Uani 1 1 d . . . . .
O7 O 1.06620(19) 1.0263(2) 0.47005(10) 0.0168(6) Uani 1 1 d . . . . .
O8 O 0.9990(2) 1.0085(2) 0.36872(11) 0.0220(6) Uani 1 1 d . . . . .
O9 O 1.22712(19) 0.8456(2) 0.51174(11) 0.0196(6) Uani 1 1 d . . . . .
O10 O 1.26884(19) 0.6972(2) 0.56451(11) 0.0197(6) Uani 1 1 d . . . . .
O11 O 1.2128(2) 0.6551(3) 0.74597(12) 0.0272(7) Uani 1 1 d . . . . .
O12 O 1.1044(2) 0.7815(2) 0.71940(12) 0.0278(7) Uani 1 1 d . . . . .
O13 O 1.1366(2) 0.7462(3) 0.80675(12) 0.0343(8) Uani 1 1 d . . . . .
N1 N 1.0453(2) 0.5652(3) 0.65877(13) 0.0184(7) Uani 1 1 d . . . . .
N2 N 1.2133(2) 1.0870(3) 0.54955(14) 0.0229(7) Uani 1 1 d . . . . .
N3 N 1.1517(3) 0.7281(3) 0.75897(14) 0.0232(8) Uani 1 1 d . . . . .
C1 C 0.9804(3) 0.6959(3) 0.55811(16) 0.0172(8) Uani 1 1 d . . . . .
C2 C 0.9665(3) 0.7028(3) 0.50072(16) 0.0204(8) Uani 1 1 d . . . . .
C3 C 1.0508(3) 0.7603(4) 0.42384(16) 0.0260(9) Uani 1 1 d . . . . .
H3A H 0.9911 0.7719 0.3979 0.039 Uiso 1 1 calc GR . . . .
H3B H 1.0742 0.6828 0.4209 0.039 Uiso 1 1 calc GR . . . .
H3C H 1.1034 0.8123 0.4153 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.8962(3) 0.6359(4) 0.47005(18) 0.0265(9) Uani 1 1 d . . . . .
H4 H 0.8881 0.6403 0.4311 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8384(3) 0.5630(4) 0.49729(19) 0.0309(10) Uani 1 1 d . . . . .
H5 H 0.7896 0.5176 0.4769 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8510(3) 0.5557(4) 0.55417(18) 0.0268(9) Uani 1 1 d . . . . .
H6 H 0.8109 0.5051 0.5723 0.032 Uiso 1 1 calc R . . . .
C7 C 0.9220(3) 0.6222(3) 0.58507(16) 0.0192(8) Uani 1 1 d . . . . .
C8 C 0.9431(3) 0.6108(3) 0.64624(17) 0.0207(8) Uani 1 1 d . . . . .
H8A H 0.9380 0.6850 0.6640 0.025 Uiso 1 1 calc R . . . .
H8B H 0.8939 0.5596 0.6604 0.025 Uiso 1 1 calc R . . . .
C9 C 1.0517(3) 0.4638(3) 0.67639(15) 0.0188(8) Uani 1 1 d . . . . .
H9 H 0.9907 0.4274 0.6818 0.023 Uiso 1 1 calc R . . . .
C10 C 1.1428(3) 0.3984(3) 0.68894(15) 0.0166(8) Uani 1 1 d . . . . .
C11 C 1.1343(3) 0.2972(3) 0.71765(16) 0.0221(9) Uani 1 1 d . . . . .
H11 H 1.0704 0.2727 0.7260 0.027 Uiso 1 1 calc R . . . .
C12 C 1.2172(3) 0.2330(3) 0.73390(17) 0.0252(9) Uani 1 1 d . . . . .
H12 H 1.2111 0.1657 0.7541 0.030 Uiso 1 1 calc R . . . .
C13 C 1.3104(3) 0.2681(3) 0.72026(16) 0.0227(9) Uani 1 1 d . . . . .
H13 H 1.3679 0.2242 0.7314 0.027 Uiso 1 1 calc R . . . .
C14 C 1.3204(3) 0.3649(3) 0.69102(16) 0.0199(8) Uani 1 1 d . . . . .
C15 C 1.2371(3) 0.4349(3) 0.67488(15) 0.0173(8) Uani 1 1 d . . . . .
C16 C 1.4288(3) 0.4202(4) 0.62409(18) 0.0271(9) Uani 1 1 d . . . . .
H16A H 1.4064 0.3559 0.6010 0.041 Uiso 1 1 calc GR . . . .
H16B H 1.4995 0.4350 0.6207 0.041 Uiso 1 1 calc GR . . . .
H16C H 1.3891 0.4865 0.6122 0.041 Uiso 1 1 calc GR . . . .
C17 C 1.3063(3) 0.9333(3) 0.64069(15) 0.0169(8) Uani 1 1 d . . . . .
C18 C 1.3820(3) 0.8645(3) 0.66645(16) 0.0182(8) Uani 1 1 d . . . . .
C19 C 1.4233(3) 0.6847(4) 0.70868(19) 0.0290(10) Uani 1 1 d . . . . .
H19A H 1.3925 0.6116 0.7145 0.043 Uiso 1 1 calc GR . . . .
H19B H 1.4463 0.7184 0.7443 0.043 Uiso 1 1 calc GR . . . .
H19C H 1.4804 0.6744 0.6874 0.043 Uiso 1 1 calc GR . . . .
C20 C 1.4793(3) 0.9018(3) 0.67900(17) 0.0232(9) Uani 1 1 d . . . . .
H20 H 1.5288 0.8532 0.6965 0.028 Uiso 1 1 calc R . . . .
C21 C 1.5034(3) 1.0104(4) 0.66571(18) 0.0263(10) Uani 1 1 d . . . . .
H21 H 1.5703 1.0361 0.6731 0.032 Uiso 1 1 calc R . . . .
C22 C 1.4308(3) 1.0817(4) 0.64183(17) 0.0237(9) Uani 1 1 d . . . . .
H22 H 1.4478 1.1568 0.6336 0.028 Uiso 1 1 calc R . . . .
C23 C 1.3329(3) 1.0446(3) 0.62965(16) 0.0185(8) Uani 1 1 d . . . . .
C24 C 1.2544(3) 1.1256(3) 0.60398(17) 0.0232(9) Uani 1 1 d . . . . .
H24A H 1.1999 1.1324 0.6279 0.028 Uiso 1 1 calc R . . . .
H24B H 1.2847 1.2008 0.6009 0.028 Uiso 1 1 calc R . . . .
C25 C 1.2525(3) 1.1297(3) 0.50852(18) 0.0249(9) Uani 1 1 d . . . . .
H25 H 1.3054 1.1820 0.5164 0.030 Uiso 1 1 calc R . . . .
C26 C 1.2228(3) 1.1043(4) 0.45096(17) 0.0235(9) Uani 1 1 d . . . . .
C27 C 1.2853(3) 1.1344(4) 0.41064(19) 0.0360(12) Uani 1 1 d . . . . .
H27 H 1.3482 1.1686 0.4210 0.043 Uiso 1 1 calc R . . . .
C28 C 1.2549(3) 1.1141(5) 0.3562(2) 0.0418(13) Uani 1 1 d . . . . .
H28 H 1.2987 1.1310 0.3294 0.050 Uiso 1 1 calc R . . . .
C29 C 1.1613(3) 1.0692(4) 0.33990(19) 0.0343(11) Uani 1 1 d . . . . .
H29 H 1.1411 1.0556 0.3022 0.041 Uiso 1 1 calc R . . . .
C30 C 1.0984(3) 1.0449(3) 0.37856(17) 0.0230(9) Uani 1 1 d . . . . .
C31 C 1.1298(3) 1.0569(3) 0.43470(16) 0.0203(8) Uani 1 1 d . . . . .
C32 C 0.9666(3) 0.9794(4) 0.31310(16) 0.0276(10) Uani 1 1 d . . . . .
H32A H 0.8953 0.9608 0.3097 0.041 Uiso 1 1 calc GR . . . .
H32B H 1.0047 0.9144 0.3023 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.9776 1.0432 0.2891 0.041 Uiso 1 1 calc GR . . . .
C33 C 1.2844(3) 0.7647(3) 0.52687(16) 0.0184(8) Uani 1 1 d . . . . .
C34 C 1.3781(3) 0.7529(4) 0.49685(18) 0.0254(9) Uani 1 1 d . . . . .
C35 C 1.3445(4) 0.7419(5) 0.4351(2) 0.0429(13) Uani 1 1 d . . . . .
H35A H 1.3050 0.6731 0.4285 0.064 Uiso 1 1 calc GR . . . .
H35B H 1.4034 0.7384 0.4148 0.064 Uiso 1 1 calc GR . . . .
H35C H 1.3037 0.8070 0.4228 0.064 Uiso 1 1 calc GR . . . .
C36 C 1.4382(3) 0.8617(4) 0.5060(2) 0.0379(12) Uani 1 1 d . . . . .
H36A H 1.3968 0.9255 0.4923 0.057 Uiso 1 1 calc GR . . . .
H36B H 1.4977 0.8577 0.4862 0.057 Uiso 1 1 calc GR . . . .
H36C H 1.4585 0.8715 0.5453 0.057 Uiso 1 1 calc GR . . . .
C37 C 1.4303(9) 0.6430(9) 0.5091(5) 0.035(3) Uani 0.5 1 d . U P A 1
H37A H 1.3832 0.5812 0.5004 0.053 Uiso 0.5 1 calc GR . P A 1
H37B H 1.4554 0.6400 0.5481 0.053 Uiso 0.5 1 calc GR . P A 1
H37C H 1.4864 0.6361 0.4868 0.053 Uiso 0.5 1 calc GR . P A 1
O14 O 1.6190(3) 0.5231(3) 0.7114(2) 0.0608(11) Uani 1 1 d . . . . .
H14 H 1.5635 0.4921 0.7137 0.091 Uiso 1 1 calc GR . . . .
C38 C 1.6908(4) 0.4410(5) 0.7038(2) 0.0481(14) Uani 1 1 d . . . . .
H38A H 1.7225 0.4582 0.6705 0.072 Uiso 1 1 calc GR . . . .
H38B H 1.6585 0.3672 0.6999 0.072 Uiso 1 1 calc GR . . . .
H38C H 1.7416 0.4403 0.7355 0.072 Uiso 1 1 calc GR . . . .
C37A C 1.4503(7) 0.6646(8) 0.5259(4) 0.024(2) Uani 0.5 1 d . U P A 2
H37D H 1.4189 0.5903 0.5230 0.036 Uiso 0.5 1 calc GR . P A 2
H37E H 1.4652 0.6847 0.5647 0.036 Uiso 0.5 1 calc GR . P A 2
H37F H 1.5125 0.6631 0.5084 0.036 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.293(2) . ?
Dy1 O3 2.169(3) . ?
Dy1 O5 2.405(2) . ?
Dy1 O6 2.429(3) . ?
Dy1 O10 2.355(3) . ?
Dy1 O11 2.534(3) . ?
Dy1 O12 2.455(3) . ?
Dy1 N1 2.491(3) . ?
Dy1 N3 2.921(3) . ?
Dy2 O1 2.298(2) . ?
Dy2 O2 2.575(3) . ?
Dy2 O5 2.378(2) . ?
Dy2 O7 2.281(2) . ?
Dy2 O7 2.303(2) 3_776 ?
Dy2 O8 2.635(3) 3_776 ?
Dy2 O9 2.249(3) . ?
Dy2 N2 2.443(3) . ?
O1 C1 1.360(4) . ?
O2 C2 1.378(5) . ?
O2 C3 1.437(5) . ?
O3 C15 1.312(4) . ?
O4 C14 1.388(5) . ?
O4 C16 1.437(5) . ?
O5 C17 1.348(4) . ?
O6 C18 1.387(4) . ?
O6 C19 1.437(4) . ?
O7 Dy2 2.303(2) 3_776 ?
O7 C31 1.331(4) . ?
O8 Dy2 2.635(3) 3_776 ?
O8 C30 1.402(5) . ?
O8 C32 1.429(5) . ?
O9 C33 1.265(5) . ?
O10 C33 1.257(5) . ?
O11 N3 1.260(4) . ?
O12 N3 1.273(4) . ?
O13 N3 1.228(4) . ?
N1 C8 1.480(5) . ?
N1 C9 1.283(5) . ?
N2 C24 1.463(5) . ?
N2 C25 1.288(5) . ?
C1 C2 1.401(5) . ?
C1 C7 1.390(5) . ?
C2 C4 1.395(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(5) . ?
C7 C8 1.502(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.456(5) . ?
C10 C11 1.406(5) . ?
C10 C15 1.418(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C14 C15 1.419(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(5) . ?
C17 C23 1.406(5) . ?
C18 C20 1.386(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 C24 1.516(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.456(6) . ?
C26 C27 1.410(6) . ?
C26 C31 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(6) . ?
C30 C31 1.403(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(5) . ?
C34 C35 1.538(6) . ?
C34 C36 1.531(6) . ?
C34 C37 1.500(11) . ?
C34 C37A 1.553(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O14 H14 0.8400 . ?
O14 C38 1.400(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
O1 Dy1 O5 72.91(8) . . ?
O1 Dy1 O6 138.57(9) . . ?
O1 Dy1 O10 84.34(9) . . ?
O1 Dy1 O11 134.32(9) . . ?
O1 Dy1 O12 87.05(9) . . ?
O1 Dy1 N1 75.46(10) . . ?
O1 Dy1 N3 111.28(9) . . ?
O3 Dy1 O1 127.96(10) . . ?
O3 Dy1 O5 146.22(9) . . ?
O3 Dy1 O6 85.07(9) . . ?
O3 Dy1 O10 79.57(9) . . ?
O3 Dy1 O11 76.19(10) . . ?
O3 Dy1 O12 123.41(10) . . ?
O3 Dy1 N1 73.68(10) . . ?
O3 Dy1 N3 100.15(10) . . ?
O5 Dy1 O6 66.78(8) . . ?
O5 Dy1 O11 109.29(9) . . ?
O5 Dy1 O12 78.73(9) . . ?
O5 Dy1 N1 139.97(9) . . ?
O5 Dy1 N3 93.79(9) . . ?
O6 Dy1 O11 70.75(9) . . ?
O6 Dy1 O12 94.05(10) . . ?
O6 Dy1 N1 144.74(10) . . ?
O6 Dy1 N3 81.15(9) . . ?
O10 Dy1 O5 76.52(9) . . ?
O10 Dy1 O6 77.57(9) . . ?
O10 Dy1 O11 141.31(9) . . ?
O10 Dy1 O12 155.21(9) . . ?
O10 Dy1 N1 123.94(10) . . ?
O10 Dy1 N3 158.66(9) . . ?
O11 Dy1 N3 25.47(9) . . ?
O12 Dy1 O11 51.01(9) . . ?
O12 Dy1 N1 75.73(10) . . ?
O1 Dy2 O2 65.13(9) . . ?
O1 Dy2 O5 73.33(8) . . ?
O1 Dy2 O7 88.98(9) . 3_776 ?
O1 Dy2 O8 76.44(9) . 3_776 ?
O1 Dy2 N2 150.93(10) . . ?
O2 Dy2 O8 121.43(9) . 3_776 ?
O5 Dy2 O2 126.88(9) . . ?
O5 Dy2 O8 76.11(8) . 3_776 ?
O5 Dy2 N2 77.62(10) . . ?
O7 Dy2 O1 138.07(9) . . ?
O7 Dy2 O2 75.52(9) . . ?
O7 Dy2 O2 74.38(9) 3_776 . ?
O7 Dy2 O5 147.05(9) . . ?
O7 Dy2 O5 137.43(9) 3_776 . ?
O7 Dy2 O7 66.22(10) . 3_776 ?
O7 Dy2 O8 62.03(8) 3_776 3_776 ?
O7 Dy2 O8 115.26(9) . 3_776 ?
O7 Dy2 N2 70.37(10) . . ?
O7 Dy2 N2 113.84(10) 3_776 . ?
O9 Dy2 O1 92.89(9) . . ?
O9 Dy2 O2 71.77(9) . . ?
O9 Dy2 O5 79.06(9) . . ?
O9 Dy2 O7 87.96(9) . . ?
O9 Dy2 O7 141.57(9) . 3_776 ?
O9 Dy2 O8 154.87(9) . 3_776 ?
O9 Dy2 N2 80.36(11) . . ?
N2 Dy2 O2 136.27(10) . . ?
N2 Dy2 O8 97.86(10) . 3_776 ?
Dy1 O1 Dy2 107.27(10) . . ?
C1 O1 Dy1 125.8(2) . . ?
C1 O1 Dy2 120.0(2) . . ?
C2 O2 Dy2 113.0(2) . . ?
C2 O2 C3 116.8(3) . . ?
C3 O2 Dy2 129.5(2) . . ?
C15 O3 Dy1 137.5(2) . . ?
C14 O4 C16 116.2(3) . . ?
Dy2 O5 Dy1 101.23(9) . . ?
C17 O5 Dy1 118.6(2) . . ?
C17 O5 Dy2 128.1(2) . . ?
C18 O6 Dy1 118.9(2) . . ?
C18 O6 C19 117.7(3) . . ?
C19 O6 Dy1 123.2(2) . . ?
Dy2 O7 Dy2 113.78(10) . 3_776 ?
C31 O7 Dy2 127.8(2) . . ?
C31 O7 Dy2 118.4(2) . 3_776 ?
C30 O8 Dy2 109.1(2) . 3_776 ?
C30 O8 C32 115.4(3) . . ?
C32 O8 Dy2 131.9(2) . 3_776 ?
C33 O9 Dy2 132.4(2) . . ?
C33 O10 Dy1 137.9(2) . . ?
N3 O11 Dy1 94.7(2) . . ?
N3 O12 Dy1 98.2(2) . . ?
C8 N1 Dy1 115.9(2) . . ?
C9 N1 Dy1 127.8(3) . . ?
C9 N1 C8 116.3(3) . . ?
C24 N2 Dy2 115.0(2) . . ?
C25 N2 Dy2 127.9(3) . . ?
C25 N2 C24 116.2(4) . . ?
O11 N3 Dy1 59.85(19) . . ?
O11 N3 O12 116.1(3) . . ?
O12 N3 Dy1 56.29(18) . . ?
O13 N3 Dy1 177.2(3) . . ?
O13 N3 O11 122.6(4) . . ?
O13 N3 O12 121.3(4) . . ?
O1 C1 C2 119.4(3) . . ?
O1 C1 C7 121.2(3) . . ?
C7 C1 C2 119.4(3) . . ?
O2 C2 C1 114.2(3) . . ?
O2 C2 C4 124.6(4) . . ?
C4 C2 C1 121.2(4) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.6 . . ?
C5 C4 C2 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C1 C7 C6 119.2(4) . . ?
C1 C7 C8 118.3(3) . . ?
C6 C7 C8 122.4(4) . . ?
N1 C8 C7 108.3(3) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9 116.6 . . ?
N1 C9 C10 126.8(4) . . ?
C10 C9 H9 116.6 . . ?
C11 C10 C9 116.9(4) . . ?
C11 C10 C15 120.4(4) . . ?
C15 C10 C9 122.7(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
O4 C14 C15 120.9(3) . . ?
C13 C14 O4 117.6(4) . . ?
C13 C14 C15 121.4(4) . . ?
O3 C15 C10 122.4(3) . . ?
O3 C15 C14 120.7(3) . . ?
C10 C15 C14 117.0(3) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 120.1(3) . . ?
O5 C17 C23 123.2(3) . . ?
C18 C17 C23 116.7(3) . . ?
O6 C18 C17 114.7(3) . . ?
C20 C18 O6 122.9(3) . . ?
C20 C18 C17 122.5(4) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 120.4 . . ?
C21 C20 C18 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C17 C23 C24 120.0(3) . . ?
C22 C23 C17 120.7(4) . . ?
C22 C23 C24 119.3(4) . . ?
N2 C24 C23 111.0(3) . . ?
N2 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N2 C25 H25 117.3 . . ?
N2 C25 C26 125.5(4) . . ?
C26 C25 H25 117.3 . . ?
C27 C26 C25 120.1(4) . . ?
C31 C26 C25 120.6(4) . . ?
C31 C26 C27 119.2(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
O8 C30 C31 112.6(3) . . ?
C29 C30 O8 126.5(4) . . ?
C29 C30 C31 120.9(4) . . ?
O7 C31 C26 123.0(4) . . ?
O7 C31 C30 117.5(4) . . ?
C26 C31 C30 119.4(4) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 C34 115.9(3) . . ?
O10 C33 O9 124.0(4) . . ?
O10 C33 C34 120.1(3) . . ?
C33 C34 C35 107.9(3) . . ?
C33 C34 C37A 110.4(5) . . ?
C35 C34 C37A 119.9(5) . . ?
C36 C34 C33 107.5(3) . . ?
C36 C34 C35 108.2(4) . . ?
C36 C34 C37A 102.1(5) . . ?
C37 C34 C33 112.1(5) . . ?
C37 C34 C35 101.8(6) . . ?
C37 C34 C36 118.7(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O14 H14 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C37A H37D 109.5 . . ?
C34 C37A H37E 109.5 . . ?
C34 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16C O3 0.98 2.23 2.864(5) 121.5 .
C19 H19A O3 0.98 2.60 3.237(5) 123.1 .
O14 H14 O4 0.84 2.36 3.148(5) 155.6 .

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
Dy1 O1 C1 C2 -121.0(3) . . . . ?
Dy1 O1 C1 C7 58.3(4) . . . . ?
Dy1 O3 C15 C10 35.8(6) . . . . ?
Dy1 O3 C15 C14 -144.6(3) . . . . ?
Dy1 O5 C17 C18 -6.2(4) . . . . ?
Dy1 O5 C17 C23 175.2(3) . . . . ?
Dy1 O6 C18 C17 9.2(4) . . . . ?
Dy1 O6 C18 C20 -172.0(3) . . . . ?
Dy1 O10 C33 O9 -26.0(6) . . . . ?
Dy1 O10 C33 C34 153.0(3) . . . . ?
Dy1 O11 N3 O12 2.6(3) . . . . ?
Dy1 O11 N3 O13 -178.6(3) . . . . ?
Dy1 O12 N3 O11 -2.7(3) . . . . ?
Dy1 O12 N3 O13 178.5(3) . . . . ?
Dy1 N1 C8 C7 71.4(3) . . . . ?
Dy1 N1 C9 C10 -4.0(6) . . . . ?
Dy2 O1 C1 C2 26.1(4) . . . . ?
Dy2 O1 C1 C7 -154.5(3) . . . . ?
Dy2 O2 C2 C1 -18.5(4) . . . . ?
Dy2 O2 C2 C4 160.8(3) . . . . ?
Dy2 O5 C17 C18 -141.3(3) . . . . ?
Dy2 O5 C17 C23 40.0(5) . . . . ?
Dy2 O7 C31 C26 -46.1(5) . . . . ?
Dy2 O7 C31 C26 135.4(3) 3_776 . . . ?
Dy2 O7 C31 C30 136.9(3) . . . . ?
Dy2 O7 C31 C30 -41.6(4) 3_776 . . . ?
Dy2 O8 C30 C29 -151.9(4) 3_776 . . . ?
Dy2 O8 C30 C31 27.0(4) 3_776 . . . ?
Dy2 O9 C33 O10 13.3(6) . . . . ?
Dy2 O9 C33 C34 -165.7(3) . . . . ?
Dy2 N2 C24 C23 73.6(4) . . . . ?
Dy2 N2 C25 C26 12.3(6) . . . . ?
O1 C1 C2 O2 -2.3(5) . . . . ?
O1 C1 C2 C4 178.4(4) . . . . ?
O1 C1 C7 C6 -178.9(3) . . . . ?
O1 C1 C7 C8 -3.4(5) . . . . ?
O2 C2 C4 C5 -178.1(4) . . . . ?
O4 C14 C15 O3 2.2(6) . . . . ?
O4 C14 C15 C10 -178.1(3) . . . . ?
O5 C17 C18 O6 -2.0(5) . . . . ?
O5 C17 C18 C20 179.2(4) . . . . ?
O5 C17 C23 C22 -178.7(4) . . . . ?
O5 C17 C23 C24 1.1(6) . . . . ?
O6 C18 C20 C21 -178.9(4) . . . . ?
O8 C30 C31 O7 4.2(5) . . . . ?
O8 C30 C31 C26 -172.8(3) . . . . ?
O9 C33 C34 C35 -57.1(5) . . . . ?
O9 C33 C34 C36 59.4(5) . . . . ?
O9 C33 C34 C37 -168.5(6) . . . . ?
O9 C33 C34 C37A 170.1(5) . . . . ?
O10 C33 C34 C35 123.8(4) . . . . ?
O10 C33 C34 C36 -119.7(4) . . . . ?
O10 C33 C34 C37 12.5(7) . . . . ?
O10 C33 C34 C37A -9.0(7) . . . . ?
N1 C9 C10 C11 168.0(4) . . . . ?
N1 C9 C10 C15 -10.1(6) . . . . ?
N2 C25 C26 C27 -164.8(4) . . . . ?
N2 C25 C26 C31 19.3(6) . . . . ?
C1 C2 C4 C5 1.1(6) . . . . ?
C1 C7 C8 N1 -63.1(4) . . . . ?
C2 C1 C7 C6 0.5(6) . . . . ?
C2 C1 C7 C8 176.0(3) . . . . ?
C2 C4 C5 C6 -0.7(6) . . . . ?
C3 O2 C2 C1 153.0(3) . . . . ?
C3 O2 C2 C4 -27.8(5) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C5 C6 C7 C1 -0.2(6) . . . . ?
C5 C6 C7 C8 -175.4(4) . . . . ?
C6 C7 C8 N1 112.2(4) . . . . ?
C7 C1 C2 O2 178.3(3) . . . . ?
C7 C1 C2 C4 -1.0(6) . . . . ?
C8 N1 C9 C10 176.8(4) . . . . ?
C9 N1 C8 C7 -109.3(4) . . . . ?
C9 C10 C11 C12 -176.4(4) . . . . ?
C9 C10 C15 O3 -2.3(6) . . . . ?
C9 C10 C15 C14 178.1(3) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C11 C10 C15 O3 179.7(3) . . . . ?
C11 C10 C15 C14 0.1(5) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 O4 178.3(4) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C13 C14 C15 O3 178.5(4) . . . . ?
C13 C14 C15 C10 -1.8(6) . . . . ?
C15 C10 C11 C12 1.7(6) . . . . ?
C16 O4 C14 C13 128.6(4) . . . . ?
C16 O4 C14 C15 -54.9(5) . . . . ?
C17 C18 C20 C21 -0.2(6) . . . . ?
C17 C23 C24 N2 -62.1(5) . . . . ?
C18 C17 C23 C22 2.7(5) . . . . ?
C18 C17 C23 C24 -177.6(3) . . . . ?
C18 C20 C21 C22 2.0(6) . . . . ?
C19 O6 C18 C17 -176.3(3) . . . . ?
C19 O6 C18 C20 2.5(6) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C17 -1.0(6) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C22 C23 C24 N2 117.7(4) . . . . ?
C23 C17 C18 O6 176.7(3) . . . . ?
C23 C17 C18 C20 -2.1(6) . . . . ?
C24 N2 C25 C26 -179.4(4) . . . . ?
C25 N2 C24 C23 -96.3(4) . . . . ?
C25 C26 C27 C28 -177.5(4) . . . . ?
C25 C26 C31 O7 -4.0(6) . . . . ?
C25 C26 C31 C30 172.9(4) . . . . ?
C26 C27 C28 C29 3.2(8) . . . . ?
C27 C26 C31 O7 -179.9(4) . . . . ?
C27 C26 C31 C30 -3.0(6) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 O8 174.2(4) . . . . ?
C28 C29 C30 C31 -4.7(7) . . . . ?
C29 C30 C31 O7 -176.8(4) . . . . ?
C29 C30 C31 C26 6.2(6) . . . . ?
C31 C26 C27 C28 -1.6(7) . . . . ?
C32 O8 C30 C29 9.5(6) . . . . ?
C32 O8 C30 C31 -171.6(3) . . . . ?

_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_mo_ho4xws_0m
_database_code_depnum_ccdc_archive 'CCDC 1538933'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H78 Ho4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Ho4 N6 O28'
_chemical_formula_weight         2191.22
_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                   13.4321(16)
_cell_length_b                   11.8480(14)
_cell_length_c                   24.450(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.123(4)
_cell_angle_gamma                90
_cell_volume                     3868.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1658 before and 0.0765 after correction. The Ratio of minimum to maximum transmission is 0.7248. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                7219
_reflns_number_total             8938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.057
_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)+(0.0097P)²+11.1418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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
Ho1 Ho 0.81558(2) 0.69813(2) 0.35641(2) 0.01621(5) Uani 1 1 d . . . . .
Ho2 Ho 0.89991(2) 0.92803(2) 0.45086(2) 0.01628(5) Uani 1 1 d . . . . .
O1 O 0.9479(2) 0.7620(2) 0.41400(11) 0.0168(6) Uani 1 1 d . . . . .
O2 O 0.9728(2) 0.7821(3) 0.52179(12) 0.0253(7) Uani 1 1 d . . . . .
O3 O 0.7513(2) 0.5302(2) 0.35251(12) 0.0232(7) Uani 1 1 d . . . . .
O4 O 0.5831(2) 0.3975(3) 0.32034(14) 0.0296(8) Uani 1 1 d . . . . .
O5 O 0.7868(2) 0.8943(2) 0.37191(11) 0.0179(6) Uani 1 1 d . . . . .
O6 O 0.6499(2) 0.7585(2) 0.32114(13) 0.0228(7) Uani 1 1 d . . . . .
O7 O 0.9343(2) 1.0270(2) 0.53005(11) 0.0197(6) Uani 1 1 d . . . . .
O8 O 1.0038(2) 1.0071(3) 0.63129(12) 0.0282(7) Uani 1 1 d . . . . .
O9 O 0.7735(2) 0.8469(2) 0.48861(12) 0.0218(7) Uani 1 1 d . . . . .
O10 O 0.7319(2) 0.6983(2) 0.43531(12) 0.0235(7) Uani 1 1 d . . . . .
O11 O 0.7877(2) 0.6577(3) 0.25476(13) 0.0294(8) Uani 1 1 d . . . . .
O12 O 0.8957(3) 0.7841(3) 0.28221(13) 0.0302(8) Uani 1 1 d . . . . .
O13 O 0.8647(3) 0.7483(3) 0.19451(13) 0.0369(9) Uani 1 1 d . . . . .
N1 N 0.9538(3) 0.5679(3) 0.34140(15) 0.0211(8) Uani 1 1 d . . . . .
N2 N 0.7862(3) 1.0874(3) 0.45070(16) 0.0268(9) Uani 1 1 d . . . . .
N3 N 0.8490(3) 0.7303(3) 0.24197(16) 0.0261(9) Uani 1 1 d . . . . .
C1 C 1.0187(3) 0.6969(3) 0.44248(18) 0.0203(9) Uani 1 1 d . . . . .
C2 C 1.0328(3) 0.7040(4) 0.49927(18) 0.0226(10) Uani 1 1 d . . . . .
C3 C 0.9484(4) 0.7607(4) 0.57636(18) 0.0278(11) Uani 1 1 d . . . . .
H3A H 0.8937 0.8107 0.5845 0.042 Uiso 1 1 calc GR . . . .
H3B H 1.0072 0.7750 0.6027 0.042 Uiso 1 1 calc GR . . . .
H3C H 0.9275 0.6819 0.5793 0.042 Uiso 1 1 calc GR . . . .
C4 C 1.1034(4) 0.6367(4) 0.5298(2) 0.0304(11) Uani 1 1 d . . . . .
H4 H 1.1113 0.6409 0.5688 0.036 Uiso 1 1 calc R . . . .
C5 C 1.1620(4) 0.5636(4) 0.5029(2) 0.0342(12) Uani 1 1 d . . . . .
H5 H 1.2108 0.5178 0.5233 0.041 Uiso 1 1 calc R . . . .
C6 C 1.1492(4) 0.5576(4) 0.4461(2) 0.0303(11) Uani 1 1 d . . . . .
H6 H 1.1897 0.5075 0.4277 0.036 Uiso 1 1 calc R . . . .
C7 C 1.0781(3) 0.6239(4) 0.41537(18) 0.0216(9) Uani 1 1 d . . . . .
C8 C 1.0565(3) 0.6131(4) 0.35403(18) 0.0232(10) Uani 1 1 d . . . . .
H8A H 1.0619 0.6878 0.3364 0.028 Uiso 1 1 calc R . . . .
H8B H 1.1056 0.5615 0.3397 0.028 Uiso 1 1 calc R . . . .
C9 C 0.9473(3) 0.4662(4) 0.32379(18) 0.0233(10) Uani 1 1 d . . . . .
H9 H 1.0085 0.4296 0.3185 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8561(3) 0.4007(3) 0.31107(17) 0.0208(9) Uani 1 1 d . . . . .
C11 C 0.8647(4) 0.2995(4) 0.28214(18) 0.0260(10) Uani 1 1 d . . . . .
H11 H 0.9287 0.2752 0.2737 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7822(4) 0.2351(4) 0.26591(19) 0.0255(10) Uani 1 1 d . . . . .
H12 H 0.7884 0.1679 0.2454 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6885(4) 0.2694(4) 0.27993(18) 0.0250(10) Uani 1 1 d . . . . .
H13 H 0.6310 0.2253 0.2686 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6786(3) 0.3665(4) 0.30998(18) 0.0219(10) Uani 1 1 d . . . . .
C15 C 0.7623(3) 0.4372(3) 0.32575(17) 0.0209(9) Uani 1 1 d . . . . .
C16 C 0.5713(4) 0.4224(4) 0.3768(2) 0.0308(11) Uani 1 1 d . . . . .
H16A H 0.5006 0.4376 0.3805 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.6114 0.4889 0.3886 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.5937 0.3577 0.3999 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.6943(3) 0.9352(3) 0.35985(16) 0.0175(9) Uani 1 1 d . . . . .
C18 C 0.6180(3) 0.8659(4) 0.33396(18) 0.0220(10) Uani 1 1 d . . . . .
C19 C 0.5779(4) 0.6855(4) 0.2916(2) 0.0345(12) Uani 1 1 d . . . . .
H19A H 0.6092 0.6125 0.2854 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.5542 0.7198 0.2562 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.5212 0.6743 0.3131 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.5214(3) 0.9023(4) 0.32124(19) 0.0267(10) Uani 1 1 d . . . . .
H20 H 0.4719 0.8531 0.3038 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4970(4) 1.0119(4) 0.3342(2) 0.0310(11) Uani 1 1 d . . . . .
H21 H 0.4301 1.0379 0.3262 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5691(4) 1.0831(4) 0.35854(19) 0.0280(11) Uani 1 1 d . . . . .
H22 H 0.5518 1.1583 0.3671 0.034 Uiso 1 1 calc R . . . .
C23 C 0.6671(3) 1.0463(4) 0.37086(18) 0.0227(10) Uani 1 1 d . . . . .
C24 C 0.7454(4) 1.1275(4) 0.39658(18) 0.0267(11) Uani 1 1 d . . . . .
H24A H 0.8000 1.1347 0.3726 0.032 Uiso 1 1 calc R . . . .
H24B H 0.7151 1.2030 0.4000 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7474(4) 1.1291(4) 0.4925(2) 0.0308(11) Uani 1 1 d . . . . .
H25 H 0.6944 1.1817 0.4849 0.037 Uiso 1 1 calc R . . . .
C26 C 0.7775(4) 1.1030(4) 0.55002(19) 0.0276(11) Uani 1 1 d . . . . .
C27 C 0.7167(4) 1.1309(5) 0.5907(2) 0.0420(14) Uani 1 1 d . . . . .
H27 H 0.6535 1.1653 0.5806 0.050 Uiso 1 1 calc R . . . .
C28 C 0.7466(4) 1.1095(5) 0.6450(2) 0.0474(16) Uani 1 1 d . . . . .
H28 H 0.7023 1.1250 0.6719 0.057 Uiso 1 1 calc R . . . .
C29 C 0.8411(4) 1.0653(5) 0.6613(2) 0.0387(13) Uani 1 1 d . . . . .
H29 H 0.8621 1.0513 0.6991 0.046 Uiso 1 1 calc R . . . .
C30 C 0.9034(4) 1.0423(4) 0.62176(19) 0.0293(11) Uani 1 1 d . . . . .
C31 C 0.8714(3) 1.0562(4) 0.56575(19) 0.0240(10) Uani 1 1 d . . . . .
C32 C 1.0365(4) 0.9761(4) 0.68673(18) 0.0329(12) Uani 1 1 d . . . . .
H32A H 1.1074 0.9552 0.6897 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.9970 0.9118 0.6974 0.049 Uiso 1 1 calc GR . . . .
H32C H 1.0275 1.0401 0.7111 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.7163(3) 0.7660(4) 0.47331(18) 0.0216(9) Uani 1 1 d . . . . .
C34 C 0.6232(4) 0.7530(4) 0.5030(2) 0.0283(11) Uani 1 1 d . . . . .
C35 C 0.6563(4) 0.7427(5) 0.5650(2) 0.0433(14) Uani 1 1 d . . . . .
H35A H 0.6942 0.6726 0.5722 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.5971 0.7416 0.5853 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.6986 0.8072 0.5772 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.5629(4) 0.8621(5) 0.4943(2) 0.0415(14) Uani 1 1 d . . . . .
H36A H 0.6049 0.9262 0.5075 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.5042 0.8583 0.5148 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.5412 0.8717 0.4550 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.5501(9) 0.6660(10) 0.4746(5) 0.030(3) Uani 0.5 1 d . U P A 1
H37A H 0.5821 0.5916 0.4757 0.045 Uiso 0.5 1 calc GR . P A 1
H37B H 0.5320 0.6883 0.4362 0.045 Uiso 0.5 1 calc GR . P A 1
H37C H 0.4896 0.6626 0.4937 0.045 Uiso 0.5 1 calc GR . P A 1
O14 O 0.3819(4) 0.5248(4) 0.2889(2) 0.0668(13) Uani 1 1 d . . . . .
H14 H 0.4341 0.4933 0.2804 0.100 Uiso 1 1 calc GR . . . .
C38 C 0.3096(5) 0.4429(5) 0.2963(3) 0.0546(17) Uani 1 1 d . . . . .
H38A H 0.2622 0.4380 0.2630 0.082 Uiso 1 1 calc GR . . . .
H38B H 0.2736 0.4637 0.3276 0.082 Uiso 1 1 calc GR . . . .
H38C H 0.3422 0.3696 0.3034 0.082 Uiso 1 1 calc GR . . . .
C37A C 0.5715(10) 0.6426(10) 0.4898(5) 0.035(3) Uani 0.5 1 d . U P A 2
H37D H 0.6186 0.5805 0.4988 0.052 Uiso 0.5 1 calc GR . P A 2
H37E H 0.5477 0.6400 0.4505 0.052 Uiso 0.5 1 calc GR . P A 2
H37F H 0.5144 0.6350 0.5113 0.052 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.276(3) . ?
Ho1 O3 2.167(3) . ?
Ho1 O5 2.393(3) . ?
Ho1 O6 2.408(3) . ?
Ho1 O10 2.334(3) . ?
Ho1 O11 2.519(3) . ?
Ho1 O12 2.430(3) . ?
Ho1 N1 2.472(4) . ?
Ho1 N3 2.906(4) . ?
Ho2 O1 2.285(3) . ?
Ho2 O2 2.568(3) . ?
Ho2 O5 2.359(3) . ?
Ho2 O7 2.289(3) 3_776 ?
Ho2 O7 2.268(3) . ?
Ho2 O8 2.618(3) 3_776 ?
Ho2 O9 2.234(3) . ?
Ho2 N2 2.429(4) . ?
O1 C1 1.358(5) . ?
O2 C2 1.379(5) . ?
O2 C3 1.430(5) . ?
O3 C15 1.297(5) . ?
O4 C14 1.383(5) . ?
O4 C16 1.437(6) . ?
O5 C17 1.337(5) . ?
O6 C18 1.389(5) . ?
O6 C19 1.433(5) . ?
O7 Ho2 2.289(3) 3_776 ?
O7 C31 1.324(5) . ?
O8 Ho2 2.618(3) 3_776 ?
O8 C30 1.406(6) . ?
O8 C32 1.428(5) . ?
O9 C33 1.261(5) . ?
O10 C33 1.261(5) . ?
O11 N3 1.253(5) . ?
O12 N3 1.279(5) . ?
O13 N3 1.220(5) . ?
N1 C8 1.482(5) . ?
N1 C9 1.279(5) . ?
N2 C24 1.456(6) . ?
N2 C25 1.293(6) . ?
C1 C2 1.384(6) . ?
C1 C7 1.391(6) . ?
C2 C4 1.393(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(6) . ?
C7 C8 1.502(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.456(6) . ?
C10 C11 1.404(6) . ?
C10 C15 1.413(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 C15 1.423(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.409(6) . ?
C17 C23 1.400(6) . ?
C18 C20 1.372(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(6) . ?
C23 C24 1.512(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.454(7) . ?
C26 C27 1.393(7) . ?
C26 C31 1.394(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(7) . ?
C30 C31 1.401(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(6) . ?
C34 C35 1.539(7) . ?
C34 C36 1.528(7) . ?
C34 C37 1.537(12) . ?
C34 C37A 1.500(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O14 H14 0.8400 . ?
O14 C38 1.399(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
O1 Ho1 O5 72.99(9) . . ?
O1 Ho1 O6 138.90(10) . . ?
O1 Ho1 O10 84.35(10) . . ?
O1 Ho1 O11 134.23(10) . . ?
O1 Ho1 O12 86.77(11) . . ?
O1 Ho1 N1 75.53(11) . . ?
O1 Ho1 N3 111.20(11) . . ?
O3 Ho1 O1 127.85(11) . . ?
O3 Ho1 O5 145.96(11) . . ?
O3 Ho1 O6 84.75(11) . . ?
O3 Ho1 O10 79.20(11) . . ?
O3 Ho1 O11 76.43(11) . . ?
O3 Ho1 O12 123.93(11) . . ?
O3 Ho1 N1 73.87(11) . . ?
O3 Ho1 N3 100.35(11) . . ?
O5 Ho1 O6 67.02(9) . . ?
O5 Ho1 O11 109.35(10) . . ?
O5 Ho1 O12 78.63(10) . . ?
O5 Ho1 N1 140.03(11) . . ?
O5 Ho1 N3 93.96(10) . . ?
O6 Ho1 O11 70.66(10) . . ?
O6 Ho1 O12 94.25(11) . . ?
O6 Ho1 N1 144.34(11) . . ?
O6 Ho1 N3 81.25(11) . . ?
O10 Ho1 O5 76.59(10) . . ?
O10 Ho1 O6 77.73(11) . . ?
O10 Ho1 O11 141.39(11) . . ?
O10 Ho1 O12 155.15(11) . . ?
O10 Ho1 N1 123.99(11) . . ?
O10 Ho1 N3 158.93(11) . . ?
O11 Ho1 N3 25.45(10) . . ?
O12 Ho1 O11 51.27(11) . . ?
O12 Ho1 N1 75.60(12) . . ?
O12 Ho1 N3 25.83(10) . . ?
N1 Ho1 O11 76.69(11) . . ?
N1 Ho1 N3 75.13(11) . . ?
O1 Ho2 O2 65.38(10) . . ?
O1 Ho2 O5 73.48(10) . . ?
O1 Ho2 O7 88.39(10) . 3_776 ?
O1 Ho2 O8 76.51(10) . 3_776 ?
O1 Ho2 N2 150.76(11) . . ?
O2 Ho2 O8 122.11(10) . 3_776 ?
O5 Ho2 O2 127.19(10) . . ?
O5 Ho2 O8 75.50(10) . 3_776 ?
O5 Ho2 N2 77.31(11) . . ?
O7 Ho2 O1 137.84(10) . . ?
O7 Ho2 O2 74.12(10) 3_776 . ?
O7 Ho2 O2 75.12(10) . . ?
O7 Ho2 O5 147.18(10) . . ?
O7 Ho2 O5 137.19(10) 3_776 . ?
O7 Ho2 O7 66.46(12) . 3_776 ?
O7 Ho2 O8 62.50(10) 3_776 3_776 ?
O7 Ho2 O8 115.54(10) . 3_776 ?
O7 Ho2 N2 70.75(12) . . ?
O7 Ho2 N2 114.66(12) 3_776 . ?
O9 Ho2 O1 92.94(10) . . ?
O9 Ho2 O2 71.54(10) . . ?
O9 Ho2 O5 79.28(10) . . ?
O9 Ho2 O7 87.94(10) . . ?
O9 Ho2 O7 141.40(10) . 3_776 ?
O9 Ho2 O8 154.52(10) . 3_776 ?
O9 Ho2 N2 80.19(12) . . ?
N2 Ho2 O2 135.99(12) . . ?
N2 Ho2 O8 97.64(12) . 3_776 ?
Ho1 O1 Ho2 107.21(11) . . ?
C1 O1 Ho1 125.9(2) . . ?
C1 O1 Ho2 119.9(2) . . ?
C2 O2 Ho2 112.3(2) . . ?
C2 O2 C3 117.1(3) . . ?
C3 O2 Ho2 129.8(3) . . ?
C15 O3 Ho1 137.3(3) . . ?
C14 O4 C16 115.5(3) . . ?
Ho2 O5 Ho1 101.14(10) . . ?
C17 O5 Ho1 118.6(2) . . ?
C17 O5 Ho2 128.4(2) . . ?
C18 O6 Ho1 119.1(2) . . ?
C18 O6 C19 117.3(3) . . ?
C19 O6 Ho1 123.3(3) . . ?
Ho2 O7 Ho2 113.54(12) . 3_776 ?
C31 O7 Ho2 118.7(3) . 3_776 ?
C31 O7 Ho2 127.7(3) . . ?
C30 O8 Ho2 109.2(3) . 3_776 ?
C30 O8 C32 115.2(4) . . ?
C32 O8 Ho2 132.6(3) . 3_776 ?
C33 O9 Ho2 132.1(3) . . ?
C33 O10 Ho1 137.9(3) . . ?
N3 O11 Ho1 94.8(2) . . ?
N3 O12 Ho1 98.3(2) . . ?
C8 N1 Ho1 116.2(3) . . ?
C9 N1 Ho1 127.8(3) . . ?
C9 N1 C8 116.0(4) . . ?
C24 N2 Ho2 115.5(3) . . ?
C25 N2 Ho2 127.0(3) . . ?
C25 N2 C24 116.7(4) . . ?
O11 N3 Ho1 59.8(2) . . ?
O11 N3 O12 115.6(4) . . ?
O12 N3 Ho1 55.8(2) . . ?
O13 N3 Ho1 177.2(3) . . ?
O13 N3 O11 122.8(4) . . ?
O13 N3 O12 121.6(4) . . ?
O1 C1 C2 119.6(4) . . ?
O1 C1 C7 121.0(4) . . ?
C2 C1 C7 119.5(4) . . ?
O2 C2 C1 114.7(4) . . ?
O2 C2 C4 124.3(4) . . ?
C1 C2 C4 121.0(4) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.2 . . ?
C5 C4 C2 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C1 C7 C6 119.2(4) . . ?
C1 C7 C8 118.0(4) . . ?
C6 C7 C8 122.6(4) . . ?
N1 C8 C7 108.3(4) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9 116.6 . . ?
N1 C9 C10 126.8(4) . . ?
C10 C9 H9 116.6 . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 C15 120.9(4) . . ?
C15 C10 C9 122.4(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
O4 C14 C15 121.0(4) . . ?
C13 C14 O4 117.6(4) . . ?
C13 C14 C15 121.2(4) . . ?
O3 C15 C10 122.7(4) . . ?
O3 C15 C14 120.5(4) . . ?
C10 C15 C14 116.8(4) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 120.2(4) . . ?
O5 C17 C23 123.6(4) . . ?
C23 C17 C18 116.2(4) . . ?
O6 C18 C17 114.1(4) . . ?
C20 C18 O6 122.9(4) . . ?
C20 C18 C17 123.0(4) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 120.5 . . ?
C18 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C17 C23 C24 119.6(4) . . ?
C22 C23 C17 120.9(4) . . ?
C22 C23 C24 119.5(4) . . ?
N2 C24 C23 110.3(4) . . ?
N2 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N2 C25 H25 116.9 . . ?
N2 C25 C26 126.1(5) . . ?
C26 C25 H25 116.9 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 C31 118.7(5) . . ?
C31 C26 C25 120.1(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 O8 126.0(4) . . ?
C29 C30 C31 121.3(5) . . ?
C31 C30 O8 112.7(4) . . ?
O7 C31 C26 123.0(4) . . ?
O7 C31 C30 117.6(4) . . ?
C26 C31 C30 119.4(4) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 O10 123.9(4) . . ?
O9 C33 C34 116.2(4) . . ?
O10 C33 C34 119.8(4) . . ?
C33 C34 C35 108.2(4) . . ?
C33 C34 C36 107.3(4) . . ?
C33 C34 C37 111.7(6) . . ?
C36 C34 C35 107.3(4) . . ?
C36 C34 C37 101.6(6) . . ?
C37 C34 C35 119.7(6) . . ?
C37A C34 C33 111.7(6) . . ?
C37A C34 C35 102.8(6) . . ?
C37A C34 C36 118.8(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O14 H14 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C37A H37D 109.5 . . ?
C34 C37A H37E 109.5 . . ?
C34 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16B O3 0.98 2.21 2.852(6) 121.6 .
C19 H19A O3 0.98 2.57 3.207(6) 122.5 .
C19 H19C O14 0.98 2.60 3.244(6) 123.5 .
O14 H14 O4 0.84 2.42 3.119(6) 141.7 .

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
Ho1 O1 C1 C2 -121.3(4) . . . . ?
Ho1 O1 C1 C7 59.3(5) . . . . ?
Ho1 O3 C15 C10 35.1(6) . . . . ?
Ho1 O3 C15 C14 -145.2(3) . . . . ?
Ho1 O5 C17 C18 -5.7(5) . . . . ?
Ho1 O5 C17 C23 175.2(3) . . . . ?
Ho1 O6 C18 C17 9.6(5) . . . . ?
Ho1 O6 C18 C20 -172.0(3) . . . . ?
Ho1 O10 C33 O9 -25.9(7) . . . . ?
Ho1 O10 C33 C34 153.2(3) . . . . ?
Ho1 O11 N3 O12 2.0(4) . . . . ?
Ho1 O11 N3 O13 -178.9(4) . . . . ?
Ho1 O12 N3 O11 -2.1(4) . . . . ?
Ho1 O12 N3 O13 178.8(3) . . . . ?
Ho1 N1 C8 C7 71.4(4) . . . . ?
Ho1 N1 C9 C10 -3.5(7) . . . . ?
Ho2 O1 C1 C2 25.6(5) . . . . ?
Ho2 O1 C1 C7 -153.8(3) . . . . ?
Ho2 O2 C2 C1 -18.6(5) . . . . ?
Ho2 O2 C2 C4 160.9(4) . . . . ?
Ho2 O5 C17 C18 -141.2(3) . . . . ?
Ho2 O5 C17 C23 39.7(6) . . . . ?
Ho2 O7 C31 C26 136.6(4) 3_776 . . . ?
Ho2 O7 C31 C26 -46.2(6) . . . . ?
Ho2 O7 C31 C30 -41.2(5) 3_776 . . . ?
Ho2 O7 C31 C30 136.0(3) . . . . ?
Ho2 O8 C30 C29 -152.5(4) 3_776 . . . ?
Ho2 O8 C30 C31 25.5(4) 3_776 . . . ?
Ho2 O9 C33 O10 13.4(6) . . . . ?
Ho2 O9 C33 C34 -165.8(3) . . . . ?
Ho2 N2 C24 C23 74.0(4) . . . . ?
Ho2 N2 C25 C26 12.0(7) . . . . ?
O1 C1 C2 O2 -1.8(6) . . . . ?
O1 C1 C2 C4 178.7(4) . . . . ?
O1 C1 C7 C6 -179.3(4) . . . . ?
O1 C1 C7 C8 -4.3(6) . . . . ?
O2 C2 C4 C5 -177.9(4) . . . . ?
O4 C14 C15 O3 3.2(6) . . . . ?
O4 C14 C15 C10 -177.1(4) . . . . ?
O5 C17 C18 O6 -2.6(6) . . . . ?
O5 C17 C18 C20 179.0(4) . . . . ?
O5 C17 C23 C22 -178.4(4) . . . . ?
O5 C17 C23 C24 1.5(6) . . . . ?
O6 C18 C20 C21 -178.2(4) . . . . ?
O8 C30 C31 O7 5.1(6) . . . . ?
O8 C30 C31 C26 -172.8(4) . . . . ?
O9 C33 C34 C35 -56.3(5) . . . . ?
O9 C33 C34 C36 59.3(5) . . . . ?
O9 C33 C34 C37 169.9(6) . . . . ?
O9 C33 C34 C37A -168.8(6) . . . . ?
O10 C33 C34 C35 124.5(5) . . . . ?
O10 C33 C34 C36 -120.0(5) . . . . ?
O10 C33 C34 C37 -9.4(8) . . . . ?
O10 C33 C34 C37A 12.0(8) . . . . ?
N1 C9 C10 C11 167.7(4) . . . . ?
N1 C9 C10 C15 -11.0(7) . . . . ?
N2 C25 C26 C27 -164.6(5) . . . . ?
N2 C25 C26 C31 19.8(8) . . . . ?
C1 C2 C4 C5 1.6(7) . . . . ?
C1 C7 C8 N1 -62.2(5) . . . . ?
C2 C1 C7 C6 1.3(7) . . . . ?
C2 C1 C7 C8 176.4(4) . . . . ?
C2 C4 C5 C6 -0.5(7) . . . . ?
C3 O2 C2 C1 152.0(4) . . . . ?
C3 O2 C2 C4 -28.5(6) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C5 C6 C7 C1 -0.3(7) . . . . ?
C5 C6 C7 C8 -175.1(4) . . . . ?
C6 C7 C8 N1 112.8(5) . . . . ?
C7 C1 C2 O2 177.6(4) . . . . ?
C7 C1 C2 C4 -1.9(7) . . . . ?
C8 N1 C9 C10 176.8(4) . . . . ?
C9 N1 C8 C7 -108.9(4) . . . . ?
C9 C10 C11 C12 -176.7(4) . . . . ?
C9 C10 C15 O3 -1.5(6) . . . . ?
C9 C10 C15 C14 178.8(4) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?
C11 C10 C15 O3 179.9(4) . . . . ?
C11 C10 C15 C14 0.2(6) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 O4 177.4(4) . . . . ?
C12 C13 C14 C15 2.6(6) . . . . ?
C13 C14 C15 O3 177.8(4) . . . . ?
C13 C14 C15 C10 -2.5(6) . . . . ?
C15 C10 C11 C12 2.0(7) . . . . ?
C16 O4 C14 C13 129.7(4) . . . . ?
C16 O4 C14 C15 -55.5(5) . . . . ?
C17 C18 C20 C21 0.1(7) . . . . ?
C17 C23 C24 N2 -61.9(5) . . . . ?
C18 C17 C23 C22 2.4(6) . . . . ?
C18 C17 C23 C24 -177.7(4) . . . . ?
C18 C20 C21 C22 1.1(7) . . . . ?
C19 O6 C18 C17 -176.2(4) . . . . ?
C19 O6 C18 C20 2.2(6) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C17 -1.4(7) . . . . ?
C21 C22 C23 C24 178.7(4) . . . . ?
C22 C23 C24 N2 118.0(5) . . . . ?
C23 C17 C18 O6 176.6(4) . . . . ?
C23 C17 C18 C20 -1.8(6) . . . . ?
C24 N2 C25 C26 -178.8(4) . . . . ?
C25 N2 C24 C23 -96.5(5) . . . . ?
C25 C26 C27 C28 -177.9(5) . . . . ?
C25 C26 C31 O7 -4.4(7) . . . . ?
C25 C26 C31 C30 173.4(4) . . . . ?
C26 C27 C28 C29 3.8(9) . . . . ?
C27 C26 C31 O7 180.0(4) . . . . ?
C27 C26 C31 C30 -2.3(7) . . . . ?
C27 C28 C29 C30 -0.7(9) . . . . ?
C28 C29 C30 O8 174.0(5) . . . . ?
C28 C29 C30 C31 -3.9(8) . . . . ?
C29 C30 C31 O7 -176.7(4) . . . . ?
C29 C30 C31 C26 5.4(7) . . . . ?
C31 C26 C27 C28 -2.2(8) . . . . ?
C32 O8 C30 C29 10.5(7) . . . . ?
C32 O8 C30 C31 -171.5(4) . . . . ?

_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_mo_er4xws_0m
_database_code_depnum_ccdc_archive 'CCDC 1538934'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H78 Er4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Er4 N6 O28'
_chemical_formula_weight         2200.54
_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                   13.4131(7)
_cell_length_b                   11.8637(7)
_cell_length_c                   24.4580(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.222(2)
_cell_angle_gamma                90
_cell_volume                     3869.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.8499. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                7903
_reflns_number_total             8920
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8920
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.206
_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)+12.8581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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
Er1 Er 0.81618(2) 0.30112(2) 0.35695(2) 0.01276(5) Uani 1 1 d . . . . .
Er2 Er 0.90004(2) 0.07186(2) 0.45099(2) 0.01300(5) Uani 1 1 d . . . . .
O1 O 0.9476(2) 0.2373(2) 0.41452(11) 0.0139(6) Uani 1 1 d . . . . .
O2 O 0.9732(2) 0.2174(2) 0.52231(11) 0.0207(7) Uani 1 1 d . . . . .
O3 O 0.7507(2) 0.4676(2) 0.35320(12) 0.0190(6) Uani 1 1 d . . . . .
O4 O 0.5827(2) 0.6012(3) 0.32074(13) 0.0248(7) Uani 1 1 d . . . . .
O5 O 0.78769(19) 0.1055(2) 0.37245(11) 0.0141(6) Uani 1 1 d . . . . .
O6 O 0.6507(2) 0.2415(2) 0.32157(12) 0.0191(6) Uani 1 1 d . . . . .
O7 O 0.9348(2) -0.0268(2) 0.52989(11) 0.0166(6) Uani 1 1 d . . . . .
O8 O 1.0044(2) -0.0068(2) 0.63115(12) 0.0211(7) Uani 1 1 d . . . . .
O9 O 0.7745(2) 0.1526(2) 0.48880(11) 0.0178(6) Uani 1 1 d . . . . .
O10 O 0.7323(2) 0.3009(2) 0.43548(12) 0.0196(6) Uani 1 1 d . . . . .
O11 O 0.7881(2) 0.3427(3) 0.25546(12) 0.0246(7) Uani 1 1 d . . . . .
O12 O 0.8960(2) 0.2155(3) 0.28326(12) 0.0256(7) Uani 1 1 d . . . . .
O13 O 0.8658(3) 0.2510(3) 0.19553(13) 0.0314(8) Uani 1 1 d . . . . .
N1 N 0.9537(2) 0.4302(3) 0.34171(14) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.7870(3) -0.0875(3) 0.45095(15) 0.0229(8) Uani 1 1 d . . . . .
N3 N 0.8498(3) 0.2694(3) 0.24317(15) 0.0211(8) Uani 1 1 d . . . . .
C1 C 1.0195(3) 0.3019(3) 0.44300(17) 0.0158(8) Uani 1 1 d . . . . .
C2 C 1.0334(3) 0.2953(4) 0.50006(18) 0.0210(9) Uani 1 1 d . . . . .
C3 C 0.9476(4) 0.2395(4) 0.57667(17) 0.0264(10) Uani 1 1 d . . . . .
H3A H 0.9241 0.3174 0.5789 0.040 Uiso 1 1 calc GR . . . .
H3B H 1.0069 0.2284 0.6033 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.8944 0.1878 0.5851 0.040 Uiso 1 1 calc GR . . . .
C4 C 1.1041(3) 0.3632(4) 0.53078(19) 0.0247(10) Uani 1 1 d . . . . .
H4 H 1.1118 0.3596 0.5698 0.030 Uiso 1 1 calc R . . . .
C5 C 1.1624(3) 0.4355(4) 0.5034(2) 0.0286(11) Uani 1 1 d . . . . .
H5 H 1.2112 0.4813 0.5238 0.034 Uiso 1 1 calc R . . . .
C6 C 1.1501(3) 0.4419(4) 0.44634(19) 0.0252(10) Uani 1 1 d . . . . .
H6 H 1.1907 0.4918 0.4280 0.030 Uiso 1 1 calc R . . . .
C7 C 1.0782(3) 0.3752(4) 0.41583(18) 0.0193(9) Uani 1 1 d . . . . .
C8 C 1.0567(3) 0.3856(4) 0.35439(17) 0.0191(9) Uani 1 1 d . . . . .
H8A H 1.1056 0.4374 0.3400 0.023 Uiso 1 1 calc R . . . .
H8B H 1.0625 0.3110 0.3369 0.023 Uiso 1 1 calc R . . . .
C9 C 0.9470(3) 0.5315(4) 0.32373(16) 0.0178(9) Uani 1 1 d . . . . .
H9 H 1.0082 0.5676 0.3180 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8561(3) 0.5975(3) 0.31108(17) 0.0170(9) Uani 1 1 d . . . . .
C11 C 0.8640(3) 0.6983(4) 0.28225(17) 0.0232(10) Uani 1 1 d . . . . .
H11 H 0.9280 0.7227 0.2737 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7806(4) 0.7631(4) 0.26593(18) 0.0237(10) Uani 1 1 d . . . . .
H12 H 0.7863 0.8299 0.2451 0.028 Uiso 1 1 calc R . . . .
C13 C 0.6878(4) 0.7287(4) 0.28050(18) 0.0235(10) Uani 1 1 d . . . . .
H13 H 0.6300 0.7731 0.2698 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6786(3) 0.6314(4) 0.31010(17) 0.0184(9) Uani 1 1 d . . . . .
C15 C 0.7624(3) 0.5614(3) 0.32603(16) 0.0173(9) Uani 1 1 d . . . . .
C16 C 0.5706(3) 0.5779(4) 0.37753(19) 0.0268(10) Uani 1 1 d . . . . .
H16A H 0.4999 0.5621 0.3811 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.5924 0.6434 0.4001 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.6114 0.5123 0.3899 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.6943(3) 0.0650(3) 0.35991(16) 0.0148(8) Uani 1 1 d . . . . .
C18 C 0.6185(3) 0.1343(3) 0.33400(17) 0.0172(9) Uani 1 1 d . . . . .
C19 C 0.5783(3) 0.3147(4) 0.2917(2) 0.0267(10) Uani 1 1 d . . . . .
H19A H 0.5222 0.3277 0.3135 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.5533 0.2794 0.2566 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.6101 0.3869 0.2846 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.5216(3) 0.0974(4) 0.32102(18) 0.0219(10) Uani 1 1 d . . . . .
H20 H 0.4721 0.1464 0.3034 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4973(3) -0.0119(4) 0.3340(2) 0.0260(10) Uani 1 1 d . . . . .
H21 H 0.4303 -0.0378 0.3261 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5695(3) -0.0832(4) 0.35807(18) 0.0224(9) Uani 1 1 d . . . . .
H22 H 0.5522 -0.1585 0.3662 0.027 Uiso 1 1 calc R . . . .
C23 C 0.6676(3) -0.0466(3) 0.37069(17) 0.0167(9) Uani 1 1 d . . . . .
C24 C 0.7455(3) -0.1282(3) 0.39667(18) 0.0215(9) Uani 1 1 d . . . . .
H24A H 0.7146 -0.2032 0.4003 0.026 Uiso 1 1 calc R . . . .
H24B H 0.8001 -0.1362 0.3728 0.026 Uiso 1 1 calc R . . . .
C25 C 0.7474(3) -0.1284(4) 0.49213(19) 0.0246(10) Uani 1 1 d . . . . .
H25 H 0.6939 -0.1805 0.4844 0.030 Uiso 1 1 calc R . . . .
C26 C 0.7777(3) -0.1017(4) 0.54989(19) 0.0233(10) Uani 1 1 d . . . . .
C27 C 0.7159(4) -0.1301(5) 0.5905(2) 0.0359(13) Uani 1 1 d . . . . .
H27 H 0.6525 -0.1642 0.5804 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7468(4) -0.1088(5) 0.6448(2) 0.0402(14) Uani 1 1 d . . . . .
H28 H 0.7030 -0.1248 0.6718 0.048 Uiso 1 1 calc R . . . .
C29 C 0.8414(4) -0.0641(4) 0.6608(2) 0.0323(11) Uani 1 1 d . . . . .
H29 H 0.8622 -0.0491 0.6985 0.039 Uiso 1 1 calc R . . . .
C30 C 0.9037(3) -0.0422(4) 0.62189(18) 0.0225(10) Uani 1 1 d . . . . .
C31 C 0.8716(3) -0.0550(4) 0.56572(17) 0.0194(9) Uani 1 1 d . . . . .
C32 C 1.0371(4) 0.0252(4) 0.68657(18) 0.0279(11) Uani 1 1 d . . . . .
H32A H 1.0257 -0.0372 0.7114 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.9994 0.0915 0.6965 0.042 Uiso 1 1 calc GR . . . .
H32C H 1.1088 0.0433 0.6898 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.7170(3) 0.2331(3) 0.47338(17) 0.0174(9) Uani 1 1 d . . . . .
C34 C 0.6232(3) 0.2458(4) 0.50348(19) 0.0241(10) Uani 1 1 d . . . . .
C35 C 0.6569(4) 0.2563(5) 0.5655(2) 0.0386(13) Uani 1 1 d . . . . .
H35A H 0.6977 0.1907 0.5778 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.5978 0.2597 0.5857 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.6967 0.3252 0.5724 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.5621(4) 0.1373(5) 0.4937(2) 0.0364(13) Uani 1 1 d . . . . .
H36A H 0.5428 0.1275 0.4542 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.5017 0.1420 0.5129 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.6028 0.0728 0.5078 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.5504(8) 0.3347(9) 0.4747(5) 0.024(2) Uani 0.5 1 d . U P A 1
H37A H 0.5830 0.4087 0.4763 0.037 Uiso 0.5 1 calc GR . P A 1
H37B H 0.4894 0.3384 0.4934 0.037 Uiso 0.5 1 calc GR . P A 1
H37C H 0.5327 0.3131 0.4361 0.037 Uiso 0.5 1 calc GR . P A 1
O14 O 0.3812(3) 0.4749(3) 0.2893(2) 0.0605(12) Uani 1 1 d . . . . .
H14 H 0.4346 0.5062 0.2824 0.091 Uiso 1 1 calc GR . . . .
C38 C 0.3089(4) 0.5572(5) 0.2963(3) 0.0476(15) Uani 1 1 d . . . . .
H38A H 0.2602 0.5601 0.2634 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.3416 0.6307 0.3020 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.2743 0.5383 0.3284 0.071 Uiso 1 1 calc GR . . . .
C37A C 0.5723(9) 0.3570(9) 0.4907(5) 0.030(3) Uani 0.5 1 d . U P A 2
H37D H 0.6201 0.4184 0.4999 0.044 Uiso 0.5 1 calc GR . P A 2
H37E H 0.5154 0.3648 0.5125 0.044 Uiso 0.5 1 calc GR . P A 2
H37F H 0.5481 0.3604 0.4515 0.044 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.264(3) . ?
Er1 O3 2.160(3) . ?
Er1 O5 2.389(3) . ?
Er1 O6 2.400(3) . ?
Er1 O10 2.328(3) . ?
Er1 O11 2.519(3) . ?
Er1 O12 2.417(3) . ?
Er1 N1 2.457(3) . ?
Er1 N3 2.891(4) . ?
Er2 O1 2.276(3) . ?
Er2 O2 2.572(3) . ?
Er2 O5 2.344(3) . ?
Er2 O7 2.277(3) 3_756 ?
Er2 O7 2.262(3) . ?
Er2 O8 2.614(3) 3_756 ?
Er2 O9 2.224(3) . ?
Er2 N2 2.424(4) . ?
O1 C1 1.362(5) . ?
O2 C2 1.377(5) . ?
O2 C3 1.433(5) . ?
O3 C15 1.314(5) . ?
O4 C14 1.386(5) . ?
O4 C16 1.443(5) . ?
O5 C17 1.346(5) . ?
O6 C18 1.387(5) . ?
O6 C19 1.442(5) . ?
O7 Er2 2.277(3) 3_756 ?
O7 C31 1.327(5) . ?
O8 Er2 2.614(3) 3_756 ?
O8 C30 1.410(5) . ?
O8 C32 1.430(5) . ?
O9 C33 1.259(5) . ?
O10 C33 1.261(5) . ?
O11 N3 1.258(5) . ?
O12 N3 1.274(5) . ?
O13 N3 1.227(4) . ?
N1 C8 1.481(5) . ?
N1 C9 1.280(5) . ?
N2 C24 1.464(5) . ?
N2 C25 1.284(6) . ?
C1 C2 1.390(6) . ?
C1 C7 1.390(6) . ?
C2 C4 1.399(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(6) . ?
C7 C8 1.504(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.453(6) . ?
C10 C11 1.398(6) . ?
C10 C15 1.413(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(6) . ?
C14 C15 1.418(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(5) . ?
C17 C23 1.404(6) . ?
C18 C20 1.375(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 C24 1.513(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.462(6) . ?
C26 C27 1.402(6) . ?
C26 C31 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(6) . ?
C30 C31 1.403(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(6) . ?
C34 C35 1.541(7) . ?
C34 C36 1.532(7) . ?
C34 C37 1.554(11) . ?
C34 C37A 1.502(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O14 H14 0.8400 . ?
O14 C38 1.399(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
O1 Er1 O5 72.76(9) . . ?
O1 Er1 O6 138.85(9) . . ?
O1 Er1 O10 84.24(10) . . ?
O1 Er1 O11 134.56(10) . . ?
O1 Er1 O12 86.88(10) . . ?
O1 Er1 N1 75.87(10) . . ?
O1 Er1 N3 111.29(10) . . ?
O3 Er1 O1 128.17(10) . . ?
O3 Er1 O5 145.47(10) . . ?
O3 Er1 O6 84.16(10) . . ?
O3 Er1 O10 78.79(10) . . ?
O3 Er1 O11 76.26(10) . . ?
O3 Er1 O12 124.30(10) . . ?
O3 Er1 N1 74.47(11) . . ?
O3 Er1 N3 100.55(11) . . ?
O5 Er1 O6 67.24(9) . . ?
O5 Er1 O11 109.70(10) . . ?
O5 Er1 O12 78.55(10) . . ?
O5 Er1 N1 139.93(10) . . ?
O5 Er1 N3 94.05(10) . . ?
O6 Er1 O11 70.65(10) . . ?
O6 Er1 O12 94.25(11) . . ?
O6 Er1 N1 144.04(10) . . ?
O6 Er1 N3 81.32(10) . . ?
O10 Er1 O5 76.59(10) . . ?
O10 Er1 O6 77.67(10) . . ?
O10 Er1 O11 141.18(10) . . ?
O10 Er1 O12 155.08(10) . . ?
O10 Er1 N1 124.31(11) . . ?
O10 Er1 N3 158.95(10) . . ?
O11 Er1 N3 25.73(10) . . ?
O12 Er1 O11 51.57(10) . . ?
O12 Er1 N1 75.43(11) . . ?
O12 Er1 N3 25.84(10) . . ?
N1 Er1 O11 76.30(11) . . ?
N1 Er1 N3 74.76(10) . . ?
O1 Er2 O2 65.43(9) . . ?
O1 Er2 O5 73.41(9) . . ?
O1 Er2 O7 88.60(10) . 3_756 ?
O1 Er2 O8 76.82(9) . 3_756 ?
O1 Er2 N2 151.00(11) . . ?
O2 Er2 O8 122.45(9) . 3_756 ?
O5 Er2 O2 127.27(9) . . ?
O5 Er2 O8 75.27(9) . 3_756 ?
O5 Er2 N2 77.63(11) . . ?
O7 Er2 O1 137.73(10) . . ?
O7 Er2 O2 74.19(10) 3_756 . ?
O7 Er2 O2 74.96(10) . . ?
O7 Er2 O5 147.38(10) . . ?
O7 Er2 O5 137.14(9) 3_756 . ?
O7 Er2 O7 66.24(12) . 3_756 ?
O7 Er2 O8 62.70(9) 3_756 3_756 ?
O7 Er2 O8 115.46(9) . 3_756 ?
O7 Er2 N2 70.62(11) . . ?
O7 Er2 N2 114.29(11) 3_756 . ?
O9 Er2 O1 92.77(10) . . ?
O9 Er2 O2 71.29(10) . . ?
O9 Er2 O5 79.56(10) . . ?
O9 Er2 O7 87.92(10) . . ?
O9 Er2 O7 141.19(10) . 3_756 ?
O9 Er2 O8 154.58(10) . 3_756 ?
O9 Er2 N2 80.46(11) . . ?
Er1 O1 Er2 107.45(11) . . ?
C1 O1 Er1 126.2(2) . . ?
C1 O1 Er2 119.8(2) . . ?
C2 O2 Er2 112.3(2) . . ?
C2 O2 C3 117.0(3) . . ?
C3 O2 Er2 129.8(3) . . ?
C15 O3 Er1 136.5(3) . . ?
C14 O4 C16 115.7(3) . . ?
Er2 O5 Er1 101.29(10) . . ?
C17 O5 Er1 118.1(2) . . ?
C17 O5 Er2 128.8(2) . . ?
C18 O6 Er1 119.3(2) . . ?
C18 O6 C19 117.1(3) . . ?
C19 O6 Er1 123.4(2) . . ?
Er2 O7 Er2 113.76(12) . 3_756 ?
C31 O7 Er2 118.8(2) . 3_756 ?
C31 O7 Er2 127.3(2) . . ?
C30 O8 Er2 109.3(2) . 3_756 ?
C30 O8 C32 115.0(3) . . ?
C32 O8 Er2 132.9(3) . 3_756 ?
C33 O9 Er2 132.0(3) . . ?
C33 O10 Er1 137.7(3) . . ?
N3 O11 Er1 93.9(2) . . ?
N3 O12 Er1 98.4(2) . . ?
C8 N1 Er1 116.4(2) . . ?
C9 N1 Er1 127.7(3) . . ?
C9 N1 C8 115.9(4) . . ?
C24 N2 Er2 115.7(3) . . ?
C25 N2 Er2 127.3(3) . . ?
C25 N2 C24 116.0(4) . . ?
O11 N3 Er1 60.4(2) . . ?
O11 N3 O12 116.1(3) . . ?
O12 N3 Er1 55.80(19) . . ?
O13 N3 Er1 176.9(3) . . ?
O13 N3 O11 122.5(4) . . ?
O13 N3 O12 121.4(4) . . ?
O1 C1 C2 119.5(4) . . ?
O1 C1 C7 120.9(4) . . ?
C2 C1 C7 119.6(4) . . ?
O2 C2 C1 114.4(4) . . ?
O2 C2 C4 124.5(4) . . ?
C1 C2 C4 121.1(4) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.5 . . ?
C5 C4 C2 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C1 C7 C6 119.5(4) . . ?
C1 C7 C8 118.2(4) . . ?
C6 C7 C8 122.2(4) . . ?
N1 C8 C7 108.2(3) . . ?
N1 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9 116.4 . . ?
N1 C9 C10 127.2(4) . . ?
C10 C9 H9 116.4 . . ?
C11 C10 C9 117.4(4) . . ?
C11 C10 C15 120.5(4) . . ?
C15 C10 C9 122.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
O4 C14 C15 121.4(4) . . ?
C13 C14 O4 117.0(4) . . ?
C13 C14 C15 121.5(4) . . ?
O3 C15 C10 123.1(4) . . ?
O3 C15 C14 120.0(4) . . ?
C10 C15 C14 116.9(4) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 120.3(4) . . ?
O5 C17 C23 122.9(4) . . ?
C18 C17 C23 116.8(4) . . ?
O6 C18 C17 114.1(3) . . ?
C20 C18 O6 123.3(4) . . ?
C20 C18 C17 122.5(4) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 120.5 . . ?
C18 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C17 C23 C24 120.2(4) . . ?
C22 C23 C17 120.5(4) . . ?
C22 C23 C24 119.2(4) . . ?
N2 C24 C23 110.3(3) . . ?
N2 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N2 C25 H25 117.2 . . ?
N2 C25 C26 125.5(4) . . ?
C26 C25 H25 117.2 . . ?
C27 C26 C25 120.6(4) . . ?
C31 C26 C25 120.2(4) . . ?
C31 C26 C27 119.0(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 O8 126.6(4) . . ?
C29 C30 C31 121.3(4) . . ?
C31 C30 O8 112.1(4) . . ?
O7 C31 C26 122.7(4) . . ?
O7 C31 C30 118.0(4) . . ?
C26 C31 C30 119.2(4) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 O10 124.1(4) . . ?
O9 C33 C34 116.0(4) . . ?
O10 C33 C34 119.9(4) . . ?
C33 C34 C35 108.2(4) . . ?
C33 C34 C37 111.0(5) . . ?
C35 C34 C37 119.7(6) . . ?
C36 C34 C33 107.2(4) . . ?
C36 C34 C35 108.4(4) . . ?
C36 C34 C37 101.6(5) . . ?
C37A C34 C33 111.4(5) . . ?
C37A C34 C35 102.2(6) . . ?
C37A C34 C36 118.9(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O14 H14 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C37A H37D 109.5 . . ?
C34 C37A H37E 109.5 . . ?
C34 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16C O3 0.98 2.22 2.865(5) 121.9 .
C19 H19A O14 0.98 2.60 3.251(6) 124.4 .
C19 H19C O3 0.98 2.57 3.185(5) 120.9 .
C32 H32A O12 0.98 2.36 3.060(6) 127.8 3_756
C32 H32B O13 0.98 2.59 3.534(6) 162.5 4_566
O14 H14 O4 0.84 2.39 3.114(5) 145.3 .

_olex2_submission_special_instructions 'No special instructions were received'
