# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1420707'
_audit_update_record             
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H126 N6 Nd4 O40'
_chemical_formula_weight         2605.01

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.9021(10)
_cell_length_b                   17.0746(6)
_cell_length_c                   27.7311(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.2950(10)
_cell_angle_gamma                90.00
_cell_volume                     11109.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7234
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'

_exptl_special_details           
; 
'command "isor 0.005 o20" has been used to restrain the anisotropic displacement parameters of the corresponding atoms; commands "dfix 0.85 0.01 n2 h2", "dfix 1.42 0.01 o20 c49" and "dfix 1.42 0.01 o19 c48" have been used to restrain the distances between the corresponding atoms.'
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30190
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.03
_reflns_number_total             10922
_reflns_number_gt                8444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0496P)²+28.6812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10922
_refine_ls_number_parameters     679
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.418889(12) 0.341250(17) 0.439712(11) 0.02682(9) Uani 1 1 d . . .
Nd2 Nd 0.437904(12) 0.557508(16) 0.469390(11) 0.02422(9) Uani 1 1 d . . .
O1 O 0.35255(16) 0.6214(2) 0.44123(15) 0.0365(9) Uani 1 1 d . . .
O2 O 0.2141(2) 0.7316(4) 0.3265(2) 0.0816(18) Uani 1 1 d . . .
O3 O 0.45984(15) 0.4258(2) 0.51667(13) 0.0268(8) Uani 1 1 d . . .
O4 O 0.52169(15) 0.5533(2) 0.56226(13) 0.0259(8) Uani 1 1 d . . .
O5 O 0.45736(19) 0.5515(3) 0.67364(17) 0.0470(11) Uani 1 1 d . . .
H5 H 0.4922 0.5630 0.6902 0.070 Uiso 1 1 calc R . .
O6 O 0.36279(15) 0.4626(2) 0.40203(14) 0.0297(8) Uani 1 1 d . . .
O7 O 0.34176(17) 0.3557(2) 0.46788(17) 0.0424(10) Uani 1 1 d . . .
O8 O 0.27936(19) 0.5916(3) 0.25536(17) 0.0480(11) Uani 1 1 d . . .
O9 O 0.3181(2) 0.4949(4) 0.13281(19) 0.0740(17) Uani 1 1 d . . .
H9 H 0.2924 0.5263 0.1120 0.111 Uiso 1 1 calc R . .
O10 O 0.42454(19) 0.4529(3) 0.25248(17) 0.0501(12) Uani 1 1 d . . .
H10 H 0.4194 0.4384 0.2214 0.075 Uiso 1 1 calc R . .
O11 O 0.52252(15) 0.3089(2) 0.49650(14) 0.0312(9) Uani 1 1 d . . .
O12 O 0.58033(17) 0.3546(2) 0.60989(15) 0.0354(9) Uani 1 1 d . . .
O13 O 0.38854(17) 0.3525(2) 0.33930(15) 0.0351(9) Uani 1 1 d . . .
H13 H 0.3713 0.3998 0.3204 0.042 Uiso 1 1 calc R . .
O14 O 0.33829(17) 0.2468(2) 0.37838(16) 0.0405(10) Uani 1 1 d . . .
H14 H 0.3037 0.2460 0.3797 0.049 Uiso 1 1 calc R . .
O15 O 0.4571(2) 0.1542(3) 0.3006(2) 0.0650(14) Uani 1 1 d . . .
H15 H 0.4492 0.1835 0.2735 0.098 Uiso 1 1 calc R . .
O16 O 0.42407(18) 0.2319(2) 0.50025(17) 0.0454(11) Uani 1 1 d . . .
O17 O 0.3428(2) 0.1650(3) 0.4586(2) 0.0630(14) Uani 1 1 d . . .
O18 O 0.2333(3) 0.3414(4) 0.2169(3) 0.094(2) Uani 1 1 d . . .
H18 H 0.2502 0.3066 0.2090 0.140 Uiso 1 1 calc R . .
O19 O 0.2640(3) 0.6229(5) 0.0708(4) 0.135(3) Uani 1 1 d D . .
H19 H 0.2291 0.6336 0.0559 0.203 Uiso 1 1 calc R . .
O20 O 0.4223(5) 0.1994(6) 0.1942(4) 0.194(5) Uani 1 1 d DU . .
H20 H 0.435(3) 0.162(8) 0.180(3) 0.291 Uiso 1 1 calc R . .
N1 N 0.40924(19) 0.5435(3) 0.54406(17) 0.0298(10) Uani 1 1 d . . .
N2 N 0.3227(2) 0.4708(3) 0.26765(18) 0.0347(11) Uani 1 1 d D . .
H2 H 0.2903 0.4364 0.2591 0.052 Uiso 1 1 d RD . .
N3 N 0.44683(19) 0.2241(3) 0.39821(18) 0.0325(11) Uani 1 1 d . . .
C1 C 0.3113(2) 0.6300(3) 0.4519(2) 0.0345(13) Uani 1 1 d . . .
C2 C 0.2596(3) 0.6671(4) 0.4138(3) 0.0430(15) Uani 1 1 d . . .
C3 C 0.2154(3) 0.6759(4) 0.4259(3) 0.0573(19) Uani 1 1 d . . .
H3 H 0.1808 0.6991 0.3989 0.069 Uiso 1 1 calc R . .
C4 C 0.2196(3) 0.6523(4) 0.4755(3) 0.0547(18) Uani 1 1 d . . .
C5 C 0.2697(3) 0.6166(4) 0.5125(3) 0.0495(17) Uani 1 1 d . . .
H5A H 0.2734 0.5992 0.5466 0.059 Uiso 1 1 calc R . .
C6 C 0.3151(3) 0.6045(4) 0.5029(2) 0.0390(14) Uani 1 1 d . . .
C7 C 0.2542(3) 0.6960(4) 0.3626(3) 0.0569(19) Uani 1 1 d . . .
H7 H 0.2854 0.6863 0.3564 0.068 Uiso 1 1 calc R . .
C8 C 0.1715(3) 0.6645(5) 0.4881(4) 0.076(3) Uani 1 1 d . . .
H8A H 0.1700 0.7198 0.4969 0.114 Uiso 1 1 calc R . .
H8B H 0.1779 0.6320 0.5197 0.114 Uiso 1 1 calc R . .
H8C H 0.1353 0.6497 0.4558 0.114 Uiso 1 1 calc R . .
C9 C 0.3647(2) 0.5643(4) 0.5457(2) 0.0379(14) Uani 1 1 d . . .
H9A H 0.3638 0.5521 0.5787 0.045 Uiso 1 1 calc R . .
C10 C 0.4550(2) 0.4983(3) 0.5895(2) 0.0284(12) Uani 1 1 d . . .
C11 C 0.4553(2) 0.4180(3) 0.5653(2) 0.0320(13) Uani 1 1 d . . .
H11A H 0.4878 0.3869 0.5930 0.038 Uiso 1 1 calc R . .
H11B H 0.4197 0.3898 0.5565 0.038 Uiso 1 1 calc R . .
C12 C 0.5104(2) 0.5424(3) 0.6065(2) 0.0324(13) Uani 1 1 d . . .
H12A H 0.5084 0.5942 0.6215 0.039 Uiso 1 1 calc R . .
H12B H 0.5424 0.5130 0.6363 0.039 Uiso 1 1 calc R . .
C13 C 0.4484(2) 0.4824(4) 0.6403(2) 0.0358(14) Uani 1 1 d . . .
H13A H 0.4096 0.4619 0.6281 0.043 Uiso 1 1 calc R . .
H13B H 0.4761 0.4417 0.6632 0.043 Uiso 1 1 calc R . .
C14 C 0.3066(2) 0.4678(3) 0.3757(2) 0.0306(12) Uani 1 1 d . . .
C15 C 0.2775(2) 0.5051(3) 0.3235(2) 0.0315(13) Uani 1 1 d . . .
C16 C 0.2188(3) 0.5120(4) 0.2964(2) 0.0441(16) Uani 1 1 d . . .
H16 H 0.2003 0.5373 0.2614 0.053 Uiso 1 1 calc R . .
C17 C 0.1859(3) 0.4834(4) 0.3186(3) 0.0511(18) Uani 1 1 d . . .
C18 C 0.2140(3) 0.4481(4) 0.3695(3) 0.0496(17) Uani 1 1 d . . .
H18A H 0.1928 0.4304 0.3864 0.059 Uiso 1 1 calc R . .
C19 C 0.2730(2) 0.4373(3) 0.3971(2) 0.0365(14) Uani 1 1 d . . .
C20 C 0.2967(3) 0.3898(4) 0.4465(3) 0.0437(16) Uani 1 1 d . . .
H20A H 0.2743 0.3850 0.4642 0.052 Uiso 1 1 calc R . .
C21 C 0.1219(3) 0.4909(6) 0.2880(3) 0.081(3) Uani 1 1 d . . .
H21A H 0.1056 0.4558 0.3046 0.121 Uiso 1 1 calc R . .
H21B H 0.1073 0.4766 0.2491 0.121 Uiso 1 1 calc R . .
H21C H 0.1112 0.5450 0.2903 0.121 Uiso 1 1 calc R . .
C22 C 0.3110(2) 0.5336(3) 0.2970(2) 0.0339(13) Uani 1 1 d . . .
H22 H 0.3478 0.5567 0.3258 0.041 Uiso 1 1 calc R . .
C23 C 0.3317(3) 0.5120(4) 0.2256(2) 0.0416(15) Uani 1 1 d . . .
C24 C 0.3023(3) 0.5922(4) 0.2198(3) 0.058(2) Uani 1 1 d . . .
H24A H 0.3304 0.6352 0.2298 0.070 Uiso 1 1 calc R . .
H24B H 0.2718 0.6003 0.1811 0.070 Uiso 1 1 calc R . .
C25 C 0.3045(3) 0.4637(5) 0.1719(3) 0.0568(19) Uani 1 1 d . . .
H25A H 0.3182 0.4090 0.1803 0.068 Uiso 1 1 calc R . .
H25B H 0.2626 0.4633 0.1561 0.068 Uiso 1 1 calc R . .
C26 C 0.3949(3) 0.5250(4) 0.2467(3) 0.0451(16) Uani 1 1 d . . .
H26A H 0.3998 0.5596 0.2207 0.054 Uiso 1 1 calc R . .
H26B H 0.4118 0.5517 0.2830 0.054 Uiso 1 1 calc R . .
C27 C 0.5437(2) 0.2399(3) 0.5159(2) 0.0292(12) Uani 1 1 d . . .
C28 C 0.5826(2) 0.2276(3) 0.5731(2) 0.0314(12) Uani 1 1 d . . .
C29 C 0.6060(3) 0.1525(3) 0.5923(3) 0.0407(15) Uani 1 1 d . . .
H29 H 0.6322 0.1462 0.6305 0.049 Uiso 1 1 calc R . .
C30 C 0.5928(3) 0.0883(4) 0.5587(3) 0.0438(16) Uani 1 1 d . . .
C31 C 0.5532(3) 0.1006(4) 0.5032(3) 0.0431(15) Uani 1 1 d . . .
H31 H 0.5426 0.0570 0.4789 0.052 Uiso 1 1 calc R . .
C32 C 0.5279(2) 0.1727(3) 0.4808(2) 0.0344(13) Uani 1 1 d . . .
C33 C 0.5956(3) 0.2858(4) 0.6153(2) 0.0393(14) Uani 1 1 d . . .
H33 H 0.6192 0.2687 0.6523 0.047 Uiso 1 1 calc R . .
C34 C 0.6182(3) 0.0089(4) 0.5807(3) 0.068(2) Uani 1 1 d . . .
H34A H 0.6378 0.0097 0.6212 0.102 Uiso 1 1 calc R . .
H34B H 0.6455 -0.0042 0.5682 0.102 Uiso 1 1 calc R . .
H34C H 0.5878 -0.0305 0.5670 0.102 Uiso 1 1 calc R . .
C35 C 0.4853(2) 0.1723(3) 0.4224(2) 0.0361(14) Uani 1 1 d . . .
H35 H 0.4861 0.1300 0.4005 0.043 Uiso 1 1 calc R . .
C36 C 0.4014(2) 0.2136(3) 0.3399(2) 0.0364(14) Uani 1 1 d . . .
C37 C 0.3963(3) 0.2904(3) 0.3099(2) 0.0374(14) Uani 1 1 d . . .
H37A H 0.4312 0.2994 0.3073 0.045 Uiso 1 1 calc R . .
H37B H 0.3635 0.2879 0.2719 0.045 Uiso 1 1 calc R . .
C38 C 0.3466(3) 0.1957(4) 0.3424(3) 0.0440(15) Uani 1 1 d . . .
H38A H 0.3135 0.2001 0.3047 0.053 Uiso 1 1 calc R . .
H38B H 0.3482 0.1411 0.3549 0.053 Uiso 1 1 calc R . .
C39 C 0.4087(3) 0.1462(4) 0.3076(3) 0.0490(17) Uani 1 1 d . . .
H39A H 0.4117 0.0965 0.3272 0.059 Uiso 1 1 calc R . .
H39B H 0.3742 0.1431 0.2707 0.059 Uiso 1 1 calc R . .
C40 C 0.4150(3) 0.1208(4) 0.5460(3) 0.0518(18) Uani 1 1 d . . .
C41 C 0.3807(4) 0.0625(4) 0.5496(3) 0.071(2) Uani 1 1 d . . .
H41 H 0.3417 0.0585 0.5223 0.085 Uiso 1 1 calc R . .
C42 C 0.4040(5) 0.0110(5) 0.5932(4) 0.091(3) Uani 1 1 d . . .
H42 H 0.3802 -0.0273 0.5966 0.109 Uiso 1 1 calc R . .
C43 C 0.4592(5) 0.0134(6) 0.6310(5) 0.097(4) Uani 1 1 d . . .
H43 H 0.4744 -0.0236 0.6604 0.117 Uiso 1 1 calc R . .
C44 C 0.4933(5) 0.0683(7) 0.6275(5) 0.128(5) Uani 1 1 d . . .
H44 H 0.5328 0.0694 0.6538 0.154 Uiso 1 1 calc R . .
C45 C 0.4703(4) 0.1237(6) 0.5849(4) 0.094(3) Uani 1 1 d . . .
H45 H 0.4940 0.1638 0.5834 0.113 Uiso 1 1 calc R . .
C46 C 0.3924(3) 0.1772(4) 0.4983(3) 0.0446(16) Uani 1 1 d . . .
C47 C 0.2175(4) 0.3106(5) 0.2560(4) 0.084(3) Uani 1 1 d . . .
H47A H 0.2483 0.3204 0.2937 0.126 Uiso 1 1 calc R . .
H47B H 0.2108 0.2541 0.2502 0.126 Uiso 1 1 calc R . .
H47C H 0.1826 0.3365 0.2506 0.126 Uiso 1 1 calc R . .
C48 C 0.2963(7) 0.6943(8) 0.0805(8) 0.199(8) Uani 1 1 d D . .
H48A H 0.2787 0.7361 0.0912 0.299 Uiso 1 1 calc R . .
H48B H 0.2967 0.7095 0.0466 0.299 Uiso 1 1 calc R . .
H48C H 0.3355 0.6858 0.1101 0.299 Uiso 1 1 calc R . .
C49 C 0.4284(5) 0.2712(7) 0.1754(5) 0.137(5) Uani 1 1 d D . .
H49A H 0.4005 0.3078 0.1756 0.206 Uiso 1 1 calc R . .
H49B H 0.4221 0.2659 0.1376 0.206 Uiso 1 1 calc R . .
H49C H 0.4670 0.2911 0.1995 0.206 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3 2.356(3) . ?
Nd1 O4 2.426(3) 5_666 ?
Nd1 O16 2.469(4) . ?
Nd1 O6 2.474(4) . ?
Nd1 O13 2.496(4) . ?
Nd1 O11 2.502(4) . ?
Nd1 O7 2.562(4) . ?
Nd1 O14 2.566(4) . ?
Nd1 N3 2.595(5) . ?
Nd1 Nd2 3.7632(4) . ?
Nd1 Nd2 3.8316(4) 5_666 ?
Nd2 O1 2.306(4) . ?
Nd2 O4 2.457(3) . ?
Nd2 O11 2.499(4) 5_666 ?
Nd2 O12 2.504(4) 5_666 ?
Nd2 O3 2.524(3) . ?
Nd2 O4 2.542(3) 5_666 ?
Nd2 N1 2.550(4) . ?
Nd2 O6 2.550(4) . ?
Nd2 O3 2.600(4) 5_666 ?
Nd2 Nd2 3.5143(6) 5_666 ?
Nd2 Nd1 3.8316(4) 5_666 ?
O1 C1 1.288(6) . ?
O2 C7 1.217(8) . ?
O3 C11 1.418(6) . ?
O3 Nd2 2.600(4) 5_666 ?
O4 C12 1.412(6) . ?
O4 Nd1 2.426(3) 5_666 ?
O4 Nd2 2.542(3) 5_666 ?
O5 C13 1.444(7) . ?
O5 H5 0.8400 . ?
O6 C14 1.322(6) . ?
O7 C20 1.208(7) . ?
O8 C24 1.398(8) . ?
O8 C22 1.441(7) . ?
O9 C25 1.408(8) . ?
O9 H9 0.8400 . ?
O10 C26 1.433(7) . ?
O10 H10 0.8400 . ?
O11 C27 1.305(6) . ?
O11 Nd2 2.499(4) 5_666 ?
O12 C33 1.229(7) . ?
O12 Nd2 2.504(4) 5_666 ?
O13 C37 1.414(6) . ?
O13 H13 0.9500 . ?
O14 C38 1.424(7) . ?
O14 H14 0.9500 . ?
O15 C39 1.414(8) . ?
O15 H15 0.8400 . ?
O16 C46 1.248(7) . ?
O17 C46 1.263(8) . ?
O18 C47 1.444(10) . ?
O18 H18 0.8400 . ?
O19 C48 1.446(9) . ?
O19 H19 0.8400 . ?
O20 C49 1.372(8) . ?
O20 H20 0.8829 . ?
N1 C9 1.271(7) . ?
N1 C10 1.476(7) . ?
N2 C22 1.469(7) . ?
N2 C23 1.479(7) . ?
N2 H2 0.9800 . ?
N3 C35 1.274(7) . ?
N3 C36 1.485(7) . ?
C1 C2 1.418(8) . ?
C1 C6 1.436(8) . ?
C2 C3 1.392(9) . ?
C2 C7 1.444(9) . ?
C3 C4 1.383(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(9) . ?
C4 C8 1.513(9) . ?
C5 C6 1.386(8) . ?
C5 H5A 0.9500 . ?
C6 C9 1.454(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9500 . ?
C10 C12 1.525(7) . ?
C10 C11 1.527(8) . ?
C10 C13 1.529(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.400(8) . ?
C14 C15 1.417(7) . ?
C15 C16 1.382(8) . ?
C15 C22 1.495(8) . ?
C16 C17 1.393(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(9) . ?
C17 C21 1.506(9) . ?
C18 C19 1.396(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.445(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C23 C26 1.520(9) . ?
C23 C25 1.537(9) . ?
C23 C24 1.550(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.425(7) . ?
C27 C32 1.429(8) . ?
C28 C29 1.412(8) . ?
C28 C33 1.442(8) . ?
C29 C30 1.368(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(8) . ?
C30 C34 1.507(8) . ?
C31 C32 1.396(8) . ?
C31 H31 0.9500 . ?
C32 C35 1.457(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.524(8) . ?
C36 C39 1.529(8) . ?
C36 C38 1.538(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C45 1.345(11) . ?
C40 C41 1.393(10) . ?
C40 C46 1.503(9) . ?
C41 C42 1.374(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.335(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.350(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 O4 62.90(11) . 5_666 ?
O3 Nd1 O16 90.10(13) . . ?
O4 Nd1 O16 139.30(13) 5_666 . ?
O3 Nd1 O6 77.74(12) . . ?
O4 Nd1 O6 68.97(12) 5_666 . ?
O16 Nd1 O6 137.79(13) . . ?
O3 Nd1 O13 135.71(12) . . ?
O4 Nd1 O13 77.12(12) 5_666 . ?
O16 Nd1 O13 134.07(13) . . ?
O6 Nd1 O13 70.44(12) . . ?
O3 Nd1 O11 71.46(12) . . ?
O4 Nd1 O11 68.57(12) 5_666 . ?
O16 Nd1 O11 74.35(13) . . ?
O6 Nd1 O11 135.42(12) . . ?
O13 Nd1 O11 112.00(12) . . ?
O3 Nd1 O7 75.77(13) . . ?
O4 Nd1 O7 125.18(13) 5_666 . ?
O16 Nd1 O7 69.54(14) . . ?
O6 Nd1 O7 68.30(12) . . ?
O13 Nd1 O7 117.45(13) . . ?
O11 Nd1 O7 130.44(12) . . ?
O3 Nd1 O14 148.68(13) . . ?
O4 Nd1 O14 143.49(12) 5_666 . ?
O16 Nd1 O14 73.96(14) . . ?
O6 Nd1 O14 95.93(12) . . ?
O13 Nd1 O14 66.43(13) . . ?
O11 Nd1 O14 126.75(12) . . ?
O7 Nd1 O14 73.44(13) . . ?
O3 Nd1 N3 139.93(13) . . ?
O4 Nd1 N3 103.00(13) 5_666 . ?
O16 Nd1 N3 77.67(14) . . ?
O6 Nd1 N3 135.01(13) . . ?
O13 Nd1 N3 64.69(13) . . ?
O11 Nd1 N3 68.51(13) . . ?
O7 Nd1 N3 131.54(14) . . ?
O14 Nd1 N3 63.65(13) . . ?
O3 Nd1 Nd2 41.19(8) . . ?
O4 Nd1 Nd2 41.93(8) 5_666 . ?
O16 Nd1 Nd2 129.58(10) . . ?
O6 Nd1 Nd2 42.27(8) . . ?
O13 Nd1 Nd2 95.94(8) . . ?
O11 Nd1 Nd2 95.09(8) . . ?
O7 Nd1 Nd2 83.24(10) . . ?
O14 Nd1 Nd2 137.89(9) . . ?
N3 Nd1 Nd2 144.60(10) . . ?
O3 Nd1 Nd2 41.73(9) . 5_666 ?
O4 Nd1 Nd2 38.60(8) 5_666 5_666 ?
O16 Nd1 Nd2 100.95(10) . 5_666 ?
O6 Nd1 Nd2 96.26(8) . 5_666 ?
O13 Nd1 Nd2 111.95(9) . 5_666 ?
O11 Nd1 Nd2 39.97(8) . 5_666 ?
O7 Nd1 Nd2 117.36(10) . 5_666 ?
O14 Nd1 Nd2 166.18(9) . 5_666 ?
N3 Nd1 Nd2 102.90(10) . 5_666 ?
Nd2 Nd1 Nd2 55.118(8) . 5_666 ?
O1 Nd2 O4 128.28(12) . . ?
O1 Nd2 O11 82.27(13) . 5_666 ?
O4 Nd2 O11 68.14(11) . 5_666 ?
O1 Nd2 O12 71.60(13) . 5_666 ?
O4 Nd2 O12 128.53(12) . 5_666 ?
O11 Nd2 O12 69.48(12) 5_666 5_666 ?
O1 Nd2 O3 122.58(13) . . ?
O4 Nd2 O3 64.40(11) . . ?
O11 Nd2 O3 131.98(11) 5_666 . ?
O12 Nd2 O3 152.34(12) 5_666 . ?
O1 Nd2 O4 139.30(13) . 5_666 ?
O4 Nd2 O4 90.69(11) . 5_666 ?
O11 Nd2 O4 129.41(12) 5_666 5_666 ?
O12 Nd2 O4 94.36(12) 5_666 5_666 ?
O3 Nd2 O4 59.03(10) . 5_666 ?
O1 Nd2 N1 70.89(14) . . ?
O4 Nd2 N1 68.47(13) . . ?
O11 Nd2 N1 91.16(13) 5_666 . ?
O12 Nd2 N1 139.64(14) 5_666 . ?
O3 Nd2 N1 65.25(12) . . ?
O4 Nd2 N1 124.11(12) 5_666 . ?
O1 Nd2 O6 75.62(13) . . ?
O4 Nd2 O6 137.80(11) . . ?
O11 Nd2 O6 153.53(11) 5_666 . ?
O12 Nd2 O6 89.60(12) 5_666 . ?
O3 Nd2 O6 73.41(11) . . ?
O4 Nd2 O6 66.04(11) 5_666 . ?
N1 Nd2 O6 95.12(13) . . ?
O1 Nd2 O3 143.55(13) . 5_666 ?
O4 Nd2 O3 59.07(10) . 5_666 ?
O11 Nd2 O3 67.65(12) 5_666 5_666 ?
O12 Nd2 O3 78.65(12) 5_666 5_666 ?
O3 Nd2 O3 93.39(11) . 5_666 ?
O4 Nd2 O3 62.16(11) 5_666 5_666 ?
N1 Nd2 O3 127.45(12) . 5_666 ?
O6 Nd2 O3 125.47(11) . 5_666 ?
O1 Nd2 Nd2 169.02(10) . 5_666 ?
O4 Nd2 Nd2 46.34(8) . 5_666 ?
O11 Nd2 Nd2 101.48(8) 5_666 5_666 ?
O12 Nd2 Nd2 119.37(9) 5_666 5_666 ?
O3 Nd2 Nd2 47.59(8) . 5_666 ?
O4 Nd2 Nd2 44.36(8) 5_666 5_666 ?
N1 Nd2 Nd2 98.58(10) . 5_666 ?
O6 Nd2 Nd2 102.95(8) . 5_666 ?
O3 Nd2 Nd2 45.80(8) 5_666 5_666 ?
O1 Nd2 Nd1 112.58(10) . . ?
O4 Nd2 Nd1 99.05(8) . . ?
O11 Nd2 Nd1 164.91(8) 5_666 . ?
O12 Nd2 Nd1 116.66(9) 5_666 . ?
O3 Nd2 Nd1 37.94(7) . . ?
O4 Nd2 Nd1 39.62(8) 5_666 . ?
N1 Nd2 Nd1 91.31(10) . . ?
O6 Nd2 Nd1 40.74(8) . . ?
O3 Nd2 Nd1 99.26(8) 5_666 . ?
Nd2 Nd2 Nd1 63.430(9) 5_666 . ?
O1 Nd2 Nd1 121.56(10) . 5_666 ?
O4 Nd2 Nd1 38.03(8) . 5_666 ?
O11 Nd2 Nd1 40.03(8) 5_666 5_666 ?
O12 Nd2 Nd1 90.53(9) 5_666 5_666 ?
O3 Nd2 Nd1 98.98(8) . 5_666 ?
O4 Nd2 Nd1 95.78(8) 5_666 5_666 ?
N1 Nd2 Nd1 96.56(10) . 5_666 ?
O6 Nd2 Nd1 161.77(8) . 5_666 ?
O3 Nd2 Nd1 37.10(7) 5_666 5_666 ?
Nd2 Nd2 Nd1 61.452(9) 5_666 5_666 ?
Nd1 Nd2 Nd1 124.882(8) . 5_666 ?
C1 O1 Nd2 143.4(4) . . ?
C11 O3 Nd1 125.8(3) . . ?
C11 O3 Nd2 118.0(3) . . ?
Nd1 O3 Nd2 100.87(12) . . ?
C11 O3 Nd2 116.5(3) . 5_666 ?
Nd1 O3 Nd2 101.17(12) . 5_666 ?
Nd2 O3 Nd2 86.61(11) . 5_666 ?
C12 O4 Nd1 122.8(3) . 5_666 ?
C12 O4 Nd2 115.9(3) . . ?
Nd1 O4 Nd2 103.37(12) 5_666 . ?
C12 O4 Nd2 120.8(3) . 5_666 ?
Nd1 O4 Nd2 98.44(12) 5_666 5_666 ?
Nd2 O4 Nd2 89.31(11) . 5_666 ?
C13 O5 H5 109.5 . . ?
C14 O6 Nd1 125.9(3) . . ?
C14 O6 Nd2 130.1(3) . . ?
Nd1 O6 Nd2 96.99(12) . . ?
C20 O7 Nd1 131.8(4) . . ?
C24 O8 C22 106.2(5) . . ?
C25 O9 H9 109.5 . . ?
C26 O10 H10 109.5 . . ?
C27 O11 Nd2 130.5(3) . 5_666 ?
C27 O11 Nd1 125.9(3) . . ?
Nd2 O11 Nd1 100.00(13) 5_666 . ?
C33 O12 Nd2 126.2(4) . 5_666 ?
C37 O13 Nd1 121.7(3) . . ?
C37 O13 H13 119.2 . . ?
Nd1 O13 H13 119.2 . . ?
C38 O14 Nd1 118.6(3) . . ?
C38 O14 H14 120.7 . . ?
Nd1 O14 H14 120.7 . . ?
C39 O15 H15 109.5 . . ?
C46 O16 Nd1 136.6(4) . . ?
C47 O18 H18 109.5 . . ?
C48 O19 H19 109.5 . . ?
C49 O20 H20 109.5 . . ?
C9 N1 C10 121.5(4) . . ?
C9 N1 Nd2 131.9(4) . . ?
C10 N1 Nd2 106.5(3) . . ?
C22 N2 C23 104.6(4) . . ?
C22 N2 H2 99.4 . . ?
C23 N2 H2 124.3 . . ?
C35 N3 C36 120.8(5) . . ?
C35 N3 Nd1 129.7(4) . . ?
C36 N3 Nd1 108.3(3) . . ?
O1 C1 C2 121.4(5) . . ?
O1 C1 C6 122.5(5) . . ?
C2 C1 C6 116.0(5) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 C7 120.9(6) . . ?
C1 C2 C7 118.3(6) . . ?
C4 C3 C2 122.9(6) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 116.4(6) . . ?
C5 C4 C8 121.7(7) . . ?
C3 C4 C8 121.8(7) . . ?
C4 C5 C6 123.8(6) . . ?
C4 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 C9 117.3(6) . . ?
C1 C6 C9 122.8(5) . . ?
O2 C7 C2 127.0(7) . . ?
O2 C7 H7 116.5 . . ?
C2 C7 H7 116.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.4(5) . . ?
N1 C9 H9A 116.3 . . ?
C6 C9 H9A 116.3 . . ?
N1 C10 C12 106.7(4) . . ?
N1 C10 C11 106.0(4) . . ?
C12 C10 C11 111.4(5) . . ?
N1 C10 C13 117.0(4) . . ?
C12 C10 C13 109.8(4) . . ?
C11 C10 C13 105.9(4) . . ?
O3 C11 C10 110.8(4) . . ?
O3 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C10 112.9(4) . . ?
O4 C12 H12A 109.0 . . ?
C10 C12 H12A 109.0 . . ?
O4 C12 H12B 109.0 . . ?
C10 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O5 C13 C10 112.8(5) . . ?
O5 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
O5 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O6 C14 C19 122.9(5) . . ?
O6 C14 C15 120.2(5) . . ?
C19 C14 C15 116.9(5) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 C22 120.5(5) . . ?
C14 C15 C22 119.1(5) . . ?
C15 C16 C17 122.4(6) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 C21 121.4(6) . . ?
C16 C17 C21 121.3(6) . . ?
C17 C18 C19 122.0(6) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C18 C19 C14 121.0(5) . . ?
C18 C19 C20 116.7(6) . . ?
C14 C19 C20 122.3(5) . . ?
O7 C20 C19 127.3(6) . . ?
O7 C20 H20A 116.3 . . ?
C19 C20 H20A 116.3 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C22 N2 105.1(4) . . ?
O8 C22 C15 110.8(5) . . ?
N2 C22 C15 112.2(5) . . ?
O8 C22 H22 109.5 . . ?
N2 C22 H22 109.5 . . ?
C15 C22 H22 109.5 . . ?
N2 C23 C26 110.4(5) . . ?
N2 C23 C25 109.0(5) . . ?
C26 C23 C25 111.3(5) . . ?
N2 C23 C24 103.4(5) . . ?
C26 C23 C24 109.1(6) . . ?
C25 C23 C24 113.3(5) . . ?
O8 C24 C23 107.4(5) . . ?
O8 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O8 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O9 C25 C23 111.3(6) . . ?
O9 C25 H25A 109.4 . . ?
C23 C25 H25A 109.4 . . ?
O9 C25 H25B 109.4 . . ?
C23 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O10 C26 C23 112.0(5) . . ?
O10 C26 H26A 109.2 . . ?
C23 C26 H26A 109.2 . . ?
O10 C26 H26B 109.2 . . ?
C23 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O11 C27 C28 121.8(5) . . ?
O11 C27 C32 121.3(5) . . ?
C28 C27 C32 116.9(5) . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 C33 115.7(5) . . ?
C27 C28 C33 123.8(5) . . ?
C30 C29 C28 123.5(5) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 115.7(5) . . ?
C29 C30 C34 122.0(6) . . ?
C31 C30 C34 122.2(6) . . ?
C30 C31 C32 124.5(6) . . ?
C30 C31 H31 117.7 . . ?
C32 C31 H31 117.7 . . ?
C31 C32 C27 119.2(5) . . ?
C31 C32 C35 116.0(5) . . ?
C27 C32 C35 124.8(5) . . ?
O12 C33 C28 128.7(5) . . ?
O12 C33 H33 115.7 . . ?
C28 C33 H33 115.7 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C32 125.2(5) . . ?
N3 C35 H35 117.4 . . ?
C32 C35 H35 117.4 . . ?
N3 C36 C37 107.2(4) . . ?
N3 C36 C39 117.2(5) . . ?
C37 C36 C39 109.3(5) . . ?
N3 C36 C38 105.8(5) . . ?
C37 C36 C38 111.2(5) . . ?
C39 C36 C38 106.1(5) . . ?
O13 C37 C36 109.2(4) . . ?
O13 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
O13 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
O14 C38 C36 113.1(5) . . ?
O14 C38 H38A 109.0 . . ?
C36 C38 H38A 109.0 . . ?
O14 C38 H38B 109.0 . . ?
C36 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
O15 C39 C36 113.5(5) . . ?
O15 C39 H39A 108.9 . . ?
C36 C39 H39A 108.9 . . ?
O15 C39 H39B 108.9 . . ?
C36 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C45 C40 C41 118.6(7) . . ?
C45 C40 C46 119.6(7) . . ?
C41 C40 C46 121.6(7) . . ?
C42 C41 C40 119.3(9) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 121.5(10) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.0(9) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 119.7(10) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 120.8(9) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
O16 C46 O17 124.7(6) . . ?
O16 C46 C40 117.9(6) . . ?
O17 C46 C40 117.4(6) . . ?
O18 C47 H47A 109.5 . . ?
O18 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O18 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O19 C48 H48A 109.5 . . ?
O19 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O19 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O20 C49 H49A 109.5 . . ?
O20 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O20 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.128
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1420708'
_audit_update_record             
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H126 N6 O40 Sm4'
_chemical_formula_weight         2629.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.8360(16)
_cell_length_b                   16.9273(10)
_cell_length_c                   27.3958(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.8060(10)
_cell_angle_gamma                90.00
_cell_volume                     10904.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5296
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  0.7774
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'

_exptl_special_details           
; 
 'commands " isor 0.01 c48 c47 c42" and "isor 0.005 o18" have been used to restrain the anisotropic displacement parameters of the corresponding atoms; commands "dfix 0.85 0.01 n2 h2" and "dfix 1.40 0.01 o19 c48 o18 c47" have been used to restrain the distances between the corresponding atoms; command "delu 0.01 o19 c48" has been restrain the similar displacement parameters of the corresponding atoms.' 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29843
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.09
_reflns_number_total             10797
_reflns_number_gt                9225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
"The highest residue peak locates near the methanol molecule."
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0463P)²+48.9666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10797
_refine_ls_number_parameters     678
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.231947(9) 0.408479(13) 0.061681(9) 0.01859(7) Uani 1 1 d . . .
Sm2 Sm 0.218083(9) 0.193601(12) 0.029915(9) 0.01657(7) Uani 1 1 d . . .
O1 O 0.16217(13) 0.12991(19) 0.05936(14) 0.0262(7) Uani 1 1 d . . .
O2 O 0.1402(2) 0.0159(3) 0.17545(19) 0.0585(12) Uani 1 1 d . . .
O3 O 0.19459(12) 0.32617(18) -0.01564(12) 0.0198(6) Uani 1 1 d . . .
O4 O 0.20881(12) 0.19833(16) -0.06262(12) 0.0181(6) Uani 1 1 d . . .
O5 O 0.03348(15) 0.2040(2) -0.17404(16) 0.0386(9) Uani 1 1 d . . .
H5 H 0.0531 0.1909 -0.1891 0.058 Uiso 1 1 calc R . .
O6 O 0.21180(13) 0.28830(18) 0.09822(13) 0.0227(7) Uani 1 1 d . . .
O7 O 0.12753(15) 0.3979(2) 0.03361(16) 0.0338(8) Uani 1 1 d . . .
O8 O 0.27366(15) 0.1572(2) 0.24582(16) 0.0369(9) Uani 1 1 d . . .
O9 O 0.43581(18) 0.2552(3) 0.36881(18) 0.0609(13) Uani 1 1 d . . .
H9 H 0.4309 0.2238 0.3899 0.091 Uiso 1 1 calc R . .
O10 O 0.42211(15) 0.2939(2) 0.24779(15) 0.0388(9) Uani 1 1 d . . .
H10 H 0.4528 0.3030 0.2769 0.058 Uiso 1 1 calc R . .
O11 O 0.27822(13) 0.43984(17) 0.00453(13) 0.0216(7) Uani 1 1 d . . .
O12 O 0.22126(14) 0.39337(18) -0.10945(13) 0.0248(7) Uani 1 1 d . . .
O13 O 0.30140(14) 0.39487(18) 0.16148(13) 0.0257(7) Uani 1 1 d . . .
H13 H 0.3026 0.3470 0.1801 0.031 Uiso 1 1 calc R . .
O14 O 0.21301(14) 0.5008(2) 0.12312(14) 0.0293(7) Uani 1 1 d . . .
H14 H 0.1770 0.5013 0.1218 0.035 Uiso 1 1 calc R . .
O15 O 0.41060(17) 0.5925(2) 0.20283(18) 0.0455(10) Uani 1 1 d . . .
H15 H 0.4293 0.5636 0.2307 0.068 Uiso 1 1 calc R . .
O16 O 0.17811(15) 0.5187(2) 0.00203(15) 0.0318(8) Uani 1 1 d . . .
O17 O 0.13660(18) 0.5836(2) 0.04361(17) 0.0438(10) Uani 1 1 d . . .
O18 O 0.5057(3) 0.5559(4) 0.1885(3) 0.103(2) Uani 1 1 d DU . .
O19 O 0.4445(3) 0.1267(4) 0.4312(3) 0.098(2) Uani 1 1 d DU . .
H19 H 0.4328 0.1149 0.4537 0.147 Uiso 1 1 calc R . .
O20 O 0.2337(2) 0.9070(3) 0.2167(2) 0.0593(12) Uani 1 1 d . . .
H20 H 0.2082 0.9383 0.2140 0.089 Uiso 1 1 calc R . .
N1 N 0.11556(15) 0.2086(2) -0.04340(15) 0.0211(8) Uani 1 1 d . . .
N2 N 0.30520(16) 0.2780(2) 0.23293(17) 0.0271(9) Uani 1 1 d D . .
H2 H 0.2909 0.3147 0.2501 0.041 Uiso 1 1 d RD . .
N3 N 0.30163(17) 0.5246(2) 0.10344(16) 0.0243(8) Uani 1 1 d . . .
C1 C 0.1103(2) 0.1206(3) 0.0488(2) 0.0263(10) Uani 1 1 d . . .
C2 C 0.0979(2) 0.0828(3) 0.0885(2) 0.0333(12) Uani 1 1 d . . .
C3 C 0.0416(3) 0.0724(3) 0.0768(3) 0.0421(14) Uani 1 1 d . . .
H3A H 0.0343 0.0481 0.1039 0.050 Uiso 1 1 calc R . .
C4 C -0.0037(2) 0.0962(3) 0.0273(3) 0.0432(15) Uani 1 1 d . . .
C5 C 0.0079(2) 0.1329(3) -0.0113(3) 0.0376(13) Uani 1 1 d . . .
H5A H -0.0230 0.1495 -0.0457 0.045 Uiso 1 1 calc R . .
C6 C 0.0634(2) 0.1468(3) -0.0018(2) 0.0296(11) Uani 1 1 d . . .
C7 C 0.1446(3) 0.0531(3) 0.1395(2) 0.0398(13) Uani 1 1 d . . .
H7A H 0.1820 0.0633 0.1456 0.048 Uiso 1 1 calc R . .
C8 C -0.0653(3) 0.0826(4) 0.0141(3) 0.0575(19) Uani 1 1 d . . .
H8A H -0.0749 0.0265 0.0060 0.086 Uiso 1 1 calc R . .
H8B H -0.0908 0.1144 -0.0183 0.086 Uiso 1 1 calc R . .
H8C H -0.0698 0.0981 0.0463 0.086 Uiso 1 1 calc R . .
C9 C 0.0690(2) 0.1872(3) -0.0453(2) 0.0268(10) Uani 1 1 d . . .
H9A H 0.0349 0.1991 -0.0784 0.032 Uiso 1 1 calc R . .
C10 C 0.11534(18) 0.2554(3) -0.08918(18) 0.0220(9) Uani 1 1 d . . .
C11 C 0.14128(18) 0.3352(3) -0.06381(18) 0.0224(9) Uani 1 1 d . . .
H11A H 0.1460 0.3670 -0.0916 0.027 Uiso 1 1 calc R . .
H11B H 0.1152 0.3639 -0.0541 0.027 Uiso 1 1 calc R . .
C12 C 0.15337(19) 0.2106(3) -0.10709(18) 0.0240(10) Uani 1 1 d . . .
H12A H 0.1358 0.1588 -0.1228 0.029 Uiso 1 1 calc R . .
H12B H 0.1558 0.2408 -0.1368 0.029 Uiso 1 1 calc R . .
C13 C 0.0579(2) 0.2713(3) -0.1400(2) 0.0281(10) Uani 1 1 d . . .
H13A H 0.0313 0.2912 -0.1274 0.034 Uiso 1 1 calc R . .
H13B H 0.0625 0.3132 -0.1627 0.034 Uiso 1 1 calc R . .
C14 C 0.18201(19) 0.2823(3) 0.12477(19) 0.0235(9) Uani 1 1 d . . .
C15 C 0.2036(2) 0.2435(3) 0.1764(2) 0.0258(10) Uani 1 1 d . . .
C16 C 0.1717(2) 0.2361(3) 0.2031(2) 0.0311(11) Uani 1 1 d . . .
H16 H 0.1881 0.2106 0.2384 0.037 Uiso 1 1 calc R . .
C17 C 0.1155(2) 0.2649(3) 0.1802(2) 0.0366(12) Uani 1 1 d . . .
C18 C 0.0944(2) 0.3039(3) 0.1298(2) 0.0344(12) Uani 1 1 d . . .
H18D H 0.0568 0.3243 0.1131 0.041 Uiso 1 1 calc R . .
C19 C 0.1267(2) 0.3142(3) 0.1030(2) 0.0291(11) Uani 1 1 d . . .
C20 C 0.1021(2) 0.3638(3) 0.0538(2) 0.0365(12) Uani 1 1 d . . .
H20A H 0.0619 0.3703 0.0355 0.044 Uiso 1 1 calc R . .
C21 C 0.0817(3) 0.2558(5) 0.2099(3) 0.0568(18) Uani 1 1 d . . .
H21A H 0.0519 0.2961 0.1968 0.085 Uiso 1 1 calc R . .
H21B H 0.1068 0.2620 0.2500 0.085 Uiso 1 1 calc R . .
H21C H 0.0643 0.2032 0.2024 0.085 Uiso 1 1 calc R . .
C22 C 0.2644(2) 0.2145(3) 0.2042(2) 0.0280(10) Uani 1 1 d . . .
H22 H 0.2726 0.1904 0.1756 0.034 Uiso 1 1 calc R . .
C23 C 0.3561(2) 0.2369(3) 0.2755(2) 0.0325(11) Uani 1 1 d . . .
C24 C 0.3327(2) 0.1565(4) 0.2822(3) 0.0462(15) Uani 1 1 d . . .
H24A H 0.3508 0.1127 0.2725 0.055 Uiso 1 1 calc R . .
H24B H 0.3407 0.1492 0.3211 0.055 Uiso 1 1 calc R . .
C25 C 0.3824(2) 0.2863(4) 0.3287(2) 0.0440(14) Uani 1 1 d . . .
H25A H 0.3876 0.3413 0.3196 0.053 Uiso 1 1 calc R . .
H25B H 0.3562 0.2874 0.3446 0.053 Uiso 1 1 calc R . .
C26 C 0.3980(2) 0.2222(3) 0.2543(2) 0.0362(12) Uani 1 1 d . . .
H26A H 0.4288 0.1873 0.2808 0.043 Uiso 1 1 calc R . .
H26B H 0.3783 0.1946 0.2180 0.043 Uiso 1 1 calc R . .
C27 C 0.27984(18) 0.5089(3) -0.0150(2) 0.0217(9) Uani 1 1 d . . .
C28 C 0.26106(19) 0.5209(3) -0.07295(19) 0.0226(9) Uani 1 1 d . . .
C29 C 0.2646(2) 0.5963(3) -0.0929(2) 0.0305(11) Uani 1 1 d . . .
H29 H 0.2523 0.6025 -0.1315 0.037 Uiso 1 1 calc R . .
C30 C 0.2849(2) 0.6609(3) -0.0592(2) 0.0321(11) Uani 1 1 d . . .
C31 C 0.3020(2) 0.6496(3) -0.0025(2) 0.0303(11) Uani 1 1 d . . .
H31 H 0.3163 0.6937 0.0218 0.036 Uiso 1 1 calc R . .
C32 C 0.2992(2) 0.5771(3) 0.0196(2) 0.0251(10) Uani 1 1 d . . .
C33 C 0.2315(2) 0.4625(3) -0.1151(2) 0.0263(10) Uani 1 1 d . . .
H33 H 0.2181 0.4795 -0.1524 0.032 Uiso 1 1 calc R . .
C34 C 0.2872(3) 0.7415(3) -0.0817(3) 0.0512(17) Uani 1 1 d . . .
H34A H 0.2644 0.7411 -0.1224 0.077 Uiso 1 1 calc R . .
H34B H 0.3267 0.7546 -0.0710 0.077 Uiso 1 1 calc R . .
H34C H 0.2719 0.7810 -0.0663 0.077 Uiso 1 1 calc R . .
C35 C 0.3152(2) 0.5769(3) 0.0787(2) 0.0262(10) Uani 1 1 d . . .
H35 H 0.3378 0.6198 0.1005 0.031 Uiso 1 1 calc R . .
C36 C 0.3146(2) 0.5346(3) 0.1620(2) 0.0269(10) Uani 1 1 d . . .
C37 C 0.3395(2) 0.4565(3) 0.1916(2) 0.0297(11) Uani 1 1 d . . .
H37A H 0.3768 0.4470 0.1936 0.036 Uiso 1 1 calc R . .
H37B H 0.3451 0.4583 0.2300 0.036 Uiso 1 1 calc R . .
C38 C 0.2575(2) 0.5524(3) 0.1601(2) 0.0308(11) Uani 1 1 d . . .
H38A H 0.2621 0.5470 0.1980 0.037 Uiso 1 1 calc R . .
H38B H 0.2465 0.6077 0.1479 0.037 Uiso 1 1 calc R . .
C39 C 0.3548(2) 0.6017(3) 0.1947(2) 0.0356(12) Uani 1 1 d . . .
H39A H 0.3390 0.6519 0.1746 0.043 Uiso 1 1 calc R . .
H39B H 0.3566 0.6057 0.2315 0.043 Uiso 1 1 calc R . .
C40 C 0.1212(2) 0.6287(3) -0.0449(2) 0.0385(13) Uani 1 1 d . . .
C41 C 0.1377(3) 0.6262(5) -0.0844(3) 0.070(2) Uani 1 1 d . . .
H41 H 0.1632 0.5863 -0.0832 0.084 Uiso 1 1 calc R . .
C42 C 0.1171(4) 0.6826(5) -0.1272(4) 0.083(3) Uani 1 1 d U . .
H42 H 0.1306 0.6825 -0.1535 0.100 Uiso 1 1 calc R . .
C43 C 0.0782(3) 0.7374(4) -0.1315(3) 0.067(2) Uani 1 1 d . . .
H43 H 0.0634 0.7740 -0.1615 0.081 Uiso 1 1 calc R . .
C44 C 0.0608(3) 0.7391(4) -0.0930(3) 0.0608(19) Uani 1 1 d . . .
H44 H 0.0331 0.7768 -0.0963 0.073 Uiso 1 1 calc R . .
C45 C 0.0826(3) 0.6870(3) -0.0486(3) 0.0511(16) Uani 1 1 d . . .
H45 H 0.0713 0.6907 -0.0207 0.061 Uiso 1 1 calc R . .
C46 C 0.1468(2) 0.5725(3) 0.0036(2) 0.0343(12) Uani 1 1 d . . .
C47 C 0.4987(4) 0.4759(4) 0.1761(4) 0.081(2) Uani 1 1 d DU . .
H47A H 0.5327 0.4554 0.1758 0.122 Uiso 1 1 calc R . .
H47B H 0.4655 0.4680 0.1394 0.122 Uiso 1 1 calc R . .
H47C H 0.4931 0.4479 0.2043 0.122 Uiso 1 1 calc R . .
C48 C 0.4654(7) 0.0568(7) 0.4170(7) 0.173(6) Uani 1 1 d DU . .
H48A H 0.4667 0.0659 0.3823 0.259 Uiso 1 1 calc R . .
H48B H 0.4400 0.0123 0.4121 0.259 Uiso 1 1 calc R . .
H48C H 0.5037 0.0447 0.4470 0.259 Uiso 1 1 calc R . .
C49 C 0.2879(3) 0.9369(4) 0.2564(3) 0.0566(17) Uani 1 1 d . . .
H49A H 0.2906 0.9928 0.2487 0.085 Uiso 1 1 calc R . .
H49B H 0.3178 0.9070 0.2538 0.085 Uiso 1 1 calc R . .
H49C H 0.2925 0.9314 0.2939 0.085 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.321(3) . ?
Sm1 O4 2.400(3) 7 ?
Sm1 O6 2.440(3) . ?
Sm1 O16 2.443(3) . ?
Sm1 O13 2.468(3) . ?
Sm1 O11 2.480(3) . ?
Sm1 O14 2.522(3) . ?
Sm1 O7 2.530(3) . ?
Sm1 N3 2.570(4) . ?
Sm1 Sm2 3.7847(3) 7 ?
Sm2 O1 2.287(3) . ?
Sm2 O4 2.426(3) . ?
Sm2 O11 2.468(3) 7 ?
Sm2 O12 2.479(3) 7 ?
Sm2 O3 2.496(3) . ?
Sm2 O4 2.511(3) 7 ?
Sm2 N1 2.518(4) . ?
Sm2 O6 2.531(3) . ?
Sm2 O3 2.577(3) 7 ?
Sm2 Sm2 3.4601(4) 7 ?
Sm2 Sm1 3.7847(3) 7 ?
O1 C1 1.286(5) . ?
O2 C7 1.222(6) . ?
O3 C11 1.411(5) . ?
O3 Sm2 2.577(3) 7 ?
O4 C12 1.412(5) . ?
O4 Sm1 2.400(3) 7 ?
O4 Sm2 2.511(3) 7 ?
O5 C13 1.416(6) . ?
O6 C14 1.319(5) . ?
O7 C20 1.212(6) . ?
O8 C24 1.408(6) . ?
O8 C22 1.425(6) . ?
O9 C25 1.423(7) . ?
O10 C26 1.428(6) . ?
O11 C27 1.295(5) . ?
O11 Sm2 2.468(3) 7 ?
O12 C33 1.228(6) . ?
O12 Sm2 2.479(3) 7 ?
O13 C37 1.414(6) . ?
O14 C38 1.431(6) . ?
O15 C39 1.411(7) . ?
O16 C46 1.252(6) . ?
O17 C46 1.265(7) . ?
O18 C47 1.386(7) . ?
O19 C48 1.441(9) . ?
O20 C49 1.425(8) . ?
N1 C9 1.278(6) . ?
N1 C10 1.481(6) . ?
N2 C22 1.463(6) . ?
N2 C23 1.475(6) . ?
N3 C35 1.271(6) . ?
N3 C36 1.479(6) . ?
C1 C6 1.421(7) . ?
C1 C2 1.435(7) . ?
C2 C3 1.396(7) . ?
C2 C7 1.445(8) . ?
C3 C4 1.373(9) . ?
C4 C5 1.387(8) . ?
C4 C8 1.531(8) . ?
C5 C6 1.400(7) . ?
C6 C9 1.444(7) . ?
C10 C13 1.524(6) . ?
C10 C11 1.524(6) . ?
C10 C12 1.530(6) . ?
C14 C15 1.407(7) . ?
C14 C19 1.413(7) . ?
C15 C16 1.375(7) . ?
C15 C22 1.511(7) . ?
C16 C17 1.411(7) . ?
C17 C18 1.381(7) . ?
C17 C21 1.489(7) . ?
C18 C19 1.391(7) . ?
C19 C20 1.450(7) . ?
C23 C26 1.511(7) . ?
C23 C25 1.526(8) . ?
C23 C24 1.547(8) . ?
C27 C32 1.424(6) . ?
C27 C28 1.429(6) . ?
C28 C29 1.410(6) . ?
C28 C33 1.435(7) . ?
C29 C30 1.363(7) . ?
C30 C31 1.403(7) . ?
C30 C34 1.511(7) . ?
C31 C32 1.387(7) . ?
C32 C35 1.462(7) . ?
C36 C39 1.524(7) . ?
C36 C37 1.527(7) . ?
C36 C38 1.537(7) . ?
C40 C41 1.353(9) . ?
C40 C45 1.398(8) . ?
C40 C46 1.505(7) . ?
C41 C42 1.403(10) . ?
C42 C43 1.358(11) . ?
C43 C44 1.345(11) . ?
C44 C45 1.384(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O4 63.26(10) . 7 ?
O3 Sm1 O6 77.90(10) . . ?
O4 Sm1 O6 69.15(10) 7 . ?
O3 Sm1 O16 89.54(11) . . ?
O4 Sm1 O16 139.31(11) 7 . ?
O6 Sm1 O16 137.30(11) . . ?
O3 Sm1 O13 135.93(10) . . ?
O4 Sm1 O13 77.00(10) 7 . ?
O6 Sm1 O13 70.49(10) . . ?
O16 Sm1 O13 134.42(11) . . ?
O3 Sm1 O11 71.32(10) . . ?
O4 Sm1 O11 68.73(10) 7 . ?
O6 Sm1 O11 135.63(10) . . ?
O16 Sm1 O11 74.26(10) . . ?
O13 Sm1 O11 112.26(10) . . ?
O3 Sm1 O14 147.56(11) . . ?
O4 Sm1 O14 143.65(10) 7 . ?
O6 Sm1 O14 95.00(10) . . ?
O16 Sm1 O14 74.24(11) . . ?
O13 Sm1 O14 66.79(11) . . ?
O11 Sm1 O14 127.74(10) . . ?
O3 Sm1 O7 75.63(11) . . ?
O4 Sm1 O7 125.52(11) 7 . ?
O6 Sm1 O7 68.51(11) . . ?
O16 Sm1 O7 68.86(11) . . ?
O13 Sm1 O7 117.70(11) . . ?
O11 Sm1 O7 129.91(11) . . ?
O14 Sm1 O7 72.36(11) . . ?
O3 Sm1 N3 140.07(11) . . ?
O4 Sm1 N3 103.60(11) 7 . ?
O6 Sm1 N3 135.43(11) . . ?
O16 Sm1 N3 77.43(12) . . ?
O13 Sm1 N3 65.12(11) . . ?
O11 Sm1 N3 68.84(11) . . ?
O14 Sm1 N3 64.31(11) . . ?
O7 Sm1 N3 130.64(12) . . ?
O3 Sm1 Sm2 41.93(7) . 7 ?
O4 Sm1 Sm2 38.60(7) 7 7 ?
O6 Sm1 Sm2 96.35(7) . 7 ?
O16 Sm1 Sm2 100.93(8) . 7 ?
O13 Sm1 Sm2 111.85(7) . 7 ?
O11 Sm1 Sm2 39.99(7) . 7 ?
O14 Sm1 Sm2 167.25(8) . 7 ?
O7 Sm1 Sm2 117.42(8) . 7 ?
N3 Sm1 Sm2 103.29(8) . 7 ?
O1 Sm2 O4 129.02(11) . . ?
O1 Sm2 O11 81.81(11) . 7 ?
O4 Sm2 O11 68.50(9) . 7 ?
O1 Sm2 O12 71.01(11) . 7 ?
O4 Sm2 O12 129.14(10) . 7 ?
O11 Sm2 O12 70.26(10) 7 7 ?
O1 Sm2 O3 123.33(10) . . ?
O4 Sm2 O3 64.78(9) . . ?
O11 Sm2 O3 132.72(10) 7 . ?
O12 Sm2 O3 150.90(10) 7 . ?
O1 Sm2 O4 138.61(11) . 7 ?
O4 Sm2 O4 91.03(9) . 7 ?
O11 Sm2 O4 129.40(9) 7 7 ?
O12 Sm2 O4 92.85(10) 7 7 ?
O3 Sm2 O4 59.28(9) . 7 ?
O1 Sm2 N1 71.25(12) . . ?
O4 Sm2 N1 68.95(11) . . ?
O11 Sm2 N1 90.98(11) 7 . ?
O12 Sm2 N1 139.74(11) 7 . ?
O3 Sm2 N1 66.11(11) . . ?
O4 Sm2 N1 125.21(10) 7 . ?
O1 Sm2 O6 75.46(11) . . ?
O4 Sm2 O6 137.89(10) . . ?
O11 Sm2 O6 153.08(10) 7 . ?
O12 Sm2 O6 88.60(10) 7 . ?
O3 Sm2 O6 73.12(10) . . ?
O4 Sm2 O6 66.02(9) 7 . ?
N1 Sm2 O6 95.13(11) . . ?
O1 Sm2 O3 142.32(10) . 7 ?
O4 Sm2 O3 59.25(9) . 7 ?
O11 Sm2 O3 67.43(10) 7 7 ?
O12 Sm2 O3 78.25(10) 7 7 ?
O3 Sm2 O3 94.01(9) . 7 ?
O4 Sm2 O3 62.44(9) 7 7 ?
N1 Sm2 O3 128.03(11) . 7 ?
O6 Sm2 O3 125.73(10) . 7 ?
O1 Sm2 Sm2 170.36(8) . 7 ?
O4 Sm2 Sm2 46.51(7) . 7 ?
O11 Sm2 Sm2 101.75(7) 7 7 ?
O12 Sm2 Sm2 118.60(7) 7 7 ?
O3 Sm2 Sm2 47.98(7) . 7 ?
O4 Sm2 Sm2 44.52(7) 7 7 ?
N1 Sm2 Sm2 99.59(8) . 7 ?
O6 Sm2 Sm2 103.02(7) . 7 ?
O3 Sm2 Sm2 46.03(7) 7 7 ?
O1 Sm2 Sm1 121.39(8) . 7 ?
O4 Sm2 Sm1 38.10(7) . 7 ?
O11 Sm2 Sm1 40.22(7) 7 7 ?
O12 Sm2 Sm1 91.11(7) 7 7 ?
O3 Sm2 Sm1 99.42(7) . 7 ?
O4 Sm2 Sm1 95.95(7) 7 7 ?
N1 Sm2 Sm1 96.73(8) . 7 ?
O6 Sm2 Sm1 161.92(7) . 7 ?
O3 Sm2 Sm1 37.00(7) 7 7 ?
Sm2 Sm2 Sm1 61.537(8) 7 7 ?
C1 O1 Sm2 143.1(3) . . ?
C11 O3 Sm1 125.9(3) . . ?
C11 O3 Sm2 117.5(2) . . ?
Sm1 O3 Sm2 100.92(11) . . ?
C11 O3 Sm2 117.3(2) . 7 ?
Sm1 O3 Sm2 101.07(11) . 7 ?
Sm2 O3 Sm2 85.99(9) . 7 ?
C12 O4 Sm1 122.5(2) . 7 ?
C12 O4 Sm2 116.2(2) . . ?
Sm1 O4 Sm2 103.30(11) 7 . ?
C12 O4 Sm2 121.2(3) . 7 ?
Sm1 O4 Sm2 98.36(10) 7 7 ?
Sm2 O4 Sm2 88.97(9) . 7 ?
C14 O6 Sm1 127.1(3) . . ?
C14 O6 Sm2 129.3(3) . . ?
Sm1 O6 Sm2 96.77(10) . . ?
C20 O7 Sm1 132.9(3) . . ?
C24 O8 C22 105.9(4) . . ?
C27 O11 Sm2 130.7(3) . 7 ?
C27 O11 Sm1 125.5(3) . . ?
Sm2 O11 Sm1 99.79(10) 7 . ?
C33 O12 Sm2 125.8(3) . 7 ?
C37 O13 Sm1 121.7(3) . . ?
C38 O14 Sm1 118.8(3) . . ?
C46 O16 Sm1 136.2(3) . . ?
C9 N1 C10 120.8(4) . . ?
C9 N1 Sm2 132.4(3) . . ?
C10 N1 Sm2 106.6(2) . . ?
C22 N2 C23 104.4(4) . . ?
C35 N3 C36 121.4(4) . . ?
C35 N3 Sm1 129.0(3) . . ?
C36 N3 Sm1 108.1(3) . . ?
O1 C1 C6 122.5(4) . . ?
O1 C1 C2 120.3(5) . . ?
C6 C1 C2 117.2(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C7 121.2(5) . . ?
C1 C2 C7 118.6(5) . . ?
C4 C3 C2 122.4(5) . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 C8 122.1(6) . . ?
C5 C4 C8 120.2(6) . . ?
C4 C5 C6 122.9(6) . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C9 116.7(5) . . ?
C1 C6 C9 123.7(4) . . ?
O2 C7 C2 125.6(5) . . ?
N1 C9 C6 126.2(5) . . ?
N1 C10 C13 117.3(4) . . ?
N1 C10 C11 105.8(4) . . ?
C13 C10 C11 107.5(4) . . ?
N1 C10 C12 106.0(4) . . ?
C13 C10 C12 109.4(4) . . ?
C11 C10 C12 110.9(4) . . ?
O3 C11 C10 111.4(4) . . ?
O4 C12 C10 112.6(3) . . ?
O5 C13 C10 113.8(4) . . ?
O6 C14 C15 121.6(4) . . ?
O6 C14 C19 122.1(4) . . ?
C15 C14 C19 116.3(4) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 C22 120.0(4) . . ?
C14 C15 C22 118.7(4) . . ?
C15 C16 C17 122.5(5) . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 C21 122.0(5) . . ?
C16 C17 C21 121.4(5) . . ?
C17 C18 C19 121.8(5) . . ?
C18 C19 C14 121.6(5) . . ?
C18 C19 C20 116.3(4) . . ?
C14 C19 C20 121.9(4) . . ?
O7 C20 C19 126.5(5) . . ?
O8 C22 N2 105.9(4) . . ?
O8 C22 C15 110.8(4) . . ?
N2 C22 C15 112.3(4) . . ?
N2 C23 C26 110.6(4) . . ?
N2 C23 C25 108.8(4) . . ?
C26 C23 C25 111.7(4) . . ?
N2 C23 C24 103.5(4) . . ?
C26 C23 C24 108.6(5) . . ?
C25 C23 C24 113.4(5) . . ?
O8 C24 C23 107.0(4) . . ?
O9 C25 C23 111.4(5) . . ?
O10 C26 C23 111.9(4) . . ?
O11 C27 C32 122.1(4) . . ?
O11 C27 C28 121.6(4) . . ?
C32 C27 C28 116.3(4) . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 C33 115.3(4) . . ?
C27 C28 C33 124.0(4) . . ?
C30 C29 C28 122.9(5) . . ?
C29 C30 C31 116.9(4) . . ?
C29 C30 C34 121.9(5) . . ?
C31 C30 C34 121.2(5) . . ?
C32 C31 C30 123.0(5) . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 C35 115.9(4) . . ?
C27 C32 C35 123.6(4) . . ?
O12 C33 C28 128.7(4) . . ?
N3 C35 C32 125.9(4) . . ?
N3 C36 C39 116.9(4) . . ?
N3 C36 C37 106.8(4) . . ?
C39 C36 C37 109.2(4) . . ?
N3 C36 C38 106.0(4) . . ?
C39 C36 C38 106.7(4) . . ?
C37 C36 C38 111.2(4) . . ?
O13 C37 C36 108.8(4) . . ?
O14 C38 C36 112.6(4) . . ?
O15 C39 C36 114.1(4) . . ?
C41 C40 C45 118.7(6) . . ?
C41 C40 C46 120.0(5) . . ?
C45 C40 C46 121.2(6) . . ?
C40 C41 C42 119.9(7) . . ?
C43 C42 C41 120.9(8) . . ?
C44 C43 C42 119.3(7) . . ?
C43 C44 C45 121.1(7) . . ?
C44 C45 C40 119.9(7) . . ?
O16 C46 O17 124.5(5) . . ?
O16 C46 C40 117.2(5) . . ?
O17 C46 C40 118.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.056
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.145
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1420709'
_audit_update_record             
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H126 Gd4 N6 O40'
_chemical_formula_weight         2657.05

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.8066(9)
_cell_length_b                   16.8139(6)
_cell_length_c                   27.5667(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.6570(10)
_cell_angle_gamma                90.00
_cell_volume                     10797.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5328
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'

_exptl_special_details           
; 
  'command " isor 0.01 o20 c44" has been used to restrain the anisotropic displacement parameters of the corresponding atoms; commands "dfix 1.42 0.01 o19 c48" and "dfix 0.85 0.01 n2 h2" have been used to restrain the distances between the corresponding atoms.' 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29529
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         26.07
_reflns_number_total             10669
_reflns_number_gt                8455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
"The highest residue peak with other residue peaks is free in unit-occupancy."
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+38.5091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10669
_refine_ls_number_parameters     678
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.420357(12) 0.342504(17) 0.437266(12) 0.01812(9) Uani 1 1 d . . .
Gd2 Gd 0.438596(12) 0.556043(16) 0.470949(11) 0.01657(9) Uani 1 1 d . . .
O1 O 0.35357(17) 0.6210(3) 0.44080(17) 0.0245(10) Uani 1 1 d . . .
O2 O 0.2156(2) 0.7367(3) 0.3239(2) 0.0518(15) Uani 1 1 d . . .
O3 O 0.46006(17) 0.4231(2) 0.51483(16) 0.0196(9) Uani 1 1 d . . .
O4 O 0.52154(16) 0.5507(2) 0.56265(16) 0.0177(8) Uani 1 1 d . . .
O5 O 0.4576(2) 0.5438(3) 0.67407(19) 0.0337(11) Uani 1 1 d . . .
H5 H 0.4919 0.5583 0.6876 0.051 Uiso 1 1 calc R . .
O6 O 0.36420(17) 0.4629(2) 0.40170(17) 0.0214(9) Uani 1 1 d . . .
O7 O 0.3448(2) 0.3508(3) 0.4656(2) 0.0310(11) Uani 1 1 d . . .
O8 O 0.2775(2) 0.5959(3) 0.2543(2) 0.0343(11) Uani 1 1 d . . .
O9 O 0.3166(2) 0.4983(4) 0.1302(2) 0.0492(14) Uani 1 1 d . . .
H9 H 0.2918 0.5323 0.1105 0.074 Uiso 1 1 calc R . .
O10 O 0.4246(2) 0.4583(3) 0.25209(19) 0.0368(12) Uani 1 1 d . . .
H10 H 0.4197 0.4433 0.2210 0.055 Uiso 1 1 calc R . .
O11 O 0.52363(17) 0.3116(2) 0.49445(17) 0.0202(9) Uani 1 1 d . . .
O12 O 0.57997(18) 0.3586(2) 0.60828(17) 0.0241(10) Uani 1 1 d . . .
O13 O 0.39014(18) 0.3571(2) 0.33817(17) 0.0236(9) Uani 1 1 d . . .
H13 H 0.3726 0.4054 0.3197 0.028 Uiso 1 1 calc R . .
O14 O 0.33998(18) 0.2513(3) 0.37645(18) 0.0280(10) Uani 1 1 d . . .
H14 H 0.3055 0.2508 0.3783 0.034 Uiso 1 1 calc R . .
O15 O 0.4573(2) 0.1583(3) 0.2961(2) 0.0429(13) Uani 1 1 d . . .
H15 H 0.4486 0.1881 0.2686 0.064 Uiso 1 1 calc R . .
O16 O 0.42682(19) 0.2326(3) 0.49664(18) 0.0282(10) Uani 1 1 d . . .
O17 O 0.3432(2) 0.1682(3) 0.4561(2) 0.0400(12) Uani 1 1 d . . .
O18 O 0.2323(3) 0.3454(3) 0.2165(3) 0.0543(15) Uani 1 1 d . . .
H18 H 0.2551 0.3138 0.2140 0.081 Uiso 1 1 calc R . .
O19 O 0.2637(3) 0.6272(4) 0.0681(3) 0.079(2) Uani 1 1 d D . .
H19 H 0.2286 0.6388 0.0500 0.118 Uiso 1 1 calc R . .
O20 O 0.4322(3) 0.1941(5) 0.1872(3) 0.093(2) Uani 1 1 d U . .
H20 H 0.4613 0.1752 0.1874 0.139 Uiso 1 1 calc . . .
N1 N 0.4091(2) 0.5399(3) 0.5433(2) 0.0197(11) Uani 1 1 d . . .
N2 N 0.3220(2) 0.4740(3) 0.2665(2) 0.0260(12) Uani 1 1 d D . .
H2 H 0.2896 0.4346 0.2476 0.039 Uiso 1 1 d RD . .
N3 N 0.4482(2) 0.2266(3) 0.3957(2) 0.0237(11) Uani 1 1 d . . .
C1 C 0.3117(3) 0.6300(4) 0.4505(3) 0.0250(14) Uani 1 1 d . . .
C2 C 0.2597(3) 0.6679(4) 0.4113(3) 0.0293(15) Uani 1 1 d . . .
C3 C 0.2151(3) 0.6772(4) 0.4226(3) 0.0380(18) Uani 1 1 d . . .
H3 H 0.1806 0.7009 0.3949 0.046 Uiso 1 1 calc R . .
C4 C 0.2181(3) 0.6540(4) 0.4715(3) 0.0382(18) Uani 1 1 d . . .
C5 C 0.2683(3) 0.6167(4) 0.5102(3) 0.0340(16) Uani 1 1 d . . .
H5A H 0.2715 0.5995 0.5445 0.041 Uiso 1 1 calc R . .
C6 C 0.3146(3) 0.6033(4) 0.5009(3) 0.0296(15) Uani 1 1 d . . .
C7 C 0.2559(3) 0.6986(4) 0.3601(3) 0.0351(17) Uani 1 1 d . . .
H7 H 0.2874 0.6881 0.3543 0.042 Uiso 1 1 calc R . .
C8 C 0.1693(3) 0.6668(5) 0.4845(4) 0.051(2) Uani 1 1 d . . .
H8A H 0.1744 0.7181 0.5031 0.076 Uiso 1 1 calc R . .
H8B H 0.1699 0.6241 0.5089 0.076 Uiso 1 1 calc R . .
H8C H 0.1324 0.6663 0.4496 0.076 Uiso 1 1 calc R . .
C9 C 0.3644(3) 0.5619(4) 0.5452(3) 0.0261(14) Uani 1 1 d . . .
H9A H 0.3635 0.5503 0.5785 0.031 Uiso 1 1 calc R . .
C10 C 0.4545(2) 0.4930(4) 0.5892(2) 0.0202(13) Uani 1 1 d . . .
C11 C 0.4552(3) 0.4128(4) 0.5632(2) 0.0217(13) Uani 1 1 d . . .
H11A H 0.4879 0.3806 0.5908 0.026 Uiso 1 1 calc R . .
H11B H 0.4193 0.3835 0.5533 0.026 Uiso 1 1 calc R . .
C12 C 0.5107(3) 0.5377(4) 0.6077(2) 0.0221(13) Uani 1 1 d . . .
H12A H 0.5092 0.5896 0.6238 0.027 Uiso 1 1 calc R . .
H12B H 0.5428 0.5067 0.6372 0.027 Uiso 1 1 calc R . .
C13 C 0.4476(3) 0.4759(4) 0.6399(3) 0.0253(14) Uani 1 1 d . . .
H13A H 0.4083 0.4560 0.6271 0.030 Uiso 1 1 calc R . .
H13B H 0.4749 0.4334 0.6624 0.030 Uiso 1 1 calc R . .
C14 C 0.3077(3) 0.4687(4) 0.3759(2) 0.0221(13) Uani 1 1 d . . .
C15 C 0.2771(3) 0.5082(4) 0.3235(3) 0.0252(14) Uani 1 1 d . . .
C16 C 0.2185(3) 0.5151(4) 0.2968(3) 0.0294(15) Uani 1 1 d . . .
H16 H 0.1995 0.5408 0.2615 0.035 Uiso 1 1 calc R . .
C17 C 0.1851(3) 0.4855(5) 0.3197(3) 0.0366(17) Uani 1 1 d . . .
C18 C 0.2147(3) 0.4472(4) 0.3707(3) 0.0308(15) Uani 1 1 d . . .
H18A H 0.1943 0.4280 0.3883 0.037 Uiso 1 1 calc R . .
C19 C 0.2742(3) 0.4362(4) 0.3970(3) 0.0283(15) Uani 1 1 d . . .
C20 C 0.2990(3) 0.3862(4) 0.4465(3) 0.0332(16) Uani 1 1 d . . .
H20A H 0.2778 0.3804 0.4655 0.040 Uiso 1 1 calc R . .
C21 C 0.1213(3) 0.4935(5) 0.2896(4) 0.051(2) Uani 1 1 d . . .
H21A H 0.1049 0.4538 0.3037 0.077 Uiso 1 1 calc R . .
H21B H 0.1063 0.4851 0.2496 0.077 Uiso 1 1 calc R . .
H21C H 0.1109 0.5469 0.2957 0.077 Uiso 1 1 calc R . .
C22 C 0.3098(3) 0.5378(4) 0.2954(3) 0.0271(14) Uani 1 1 d . . .
H22 H 0.3468 0.5620 0.3241 0.032 Uiso 1 1 calc R . .
C23 C 0.3302(3) 0.5159(4) 0.2242(3) 0.0291(15) Uani 1 1 d . . .
C24 C 0.3001(3) 0.5964(5) 0.2176(3) 0.0426(19) Uani 1 1 d . . .
H24A H 0.3278 0.6406 0.2271 0.051 Uiso 1 1 calc R . .
H24B H 0.2688 0.6034 0.1786 0.051 Uiso 1 1 calc R . .
C25 C 0.3031(3) 0.4661(5) 0.1703(3) 0.0406(18) Uani 1 1 d . . .
H25A H 0.3175 0.4107 0.1792 0.049 Uiso 1 1 calc R . .
H25B H 0.2609 0.4649 0.1542 0.049 Uiso 1 1 calc R . .
C26 C 0.3932(3) 0.5306(4) 0.2452(3) 0.0333(16) Uani 1 1 d . . .
H26A H 0.3973 0.5655 0.2185 0.040 Uiso 1 1 calc R . .
H26B H 0.4099 0.5587 0.2814 0.040 Uiso 1 1 calc R . .
C27 C 0.5449(3) 0.2415(4) 0.5143(3) 0.0227(13) Uani 1 1 d . . .
C28 C 0.5838(2) 0.2294(4) 0.5722(3) 0.0218(13) Uani 1 1 d . . .
C29 C 0.6074(3) 0.1537(4) 0.5925(3) 0.0291(15) Uani 1 1 d . . .
H29 H 0.6338 0.1478 0.6312 0.035 Uiso 1 1 calc R . .
C30 C 0.5937(3) 0.0879(4) 0.5584(3) 0.0339(16) Uani 1 1 d . . .
C31 C 0.5546(3) 0.0997(4) 0.5020(3) 0.0299(15) Uani 1 1 d . . .
H31 H 0.5445 0.0554 0.4776 0.036 Uiso 1 1 calc R . .
C32 C 0.5294(3) 0.1731(4) 0.4794(3) 0.0242(14) Uani 1 1 d . . .
C33 C 0.5959(3) 0.2885(4) 0.6139(3) 0.0278(15) Uani 1 1 d . . .
H33 H 0.6197 0.2715 0.6514 0.033 Uiso 1 1 calc R . .
C34 C 0.6187(3) 0.0073(4) 0.5812(3) 0.045(2) Uani 1 1 d . . .
H34A H 0.6402 0.0094 0.6220 0.068 Uiso 1 1 calc R . .
H34B H 0.6445 -0.0083 0.5672 0.068 Uiso 1 1 calc R . .
H34C H 0.5876 -0.0317 0.5690 0.068 Uiso 1 1 calc R . .
C35 C 0.4865(3) 0.1733(4) 0.4202(3) 0.0253(14) Uani 1 1 d . . .
H35 H 0.4872 0.1304 0.3981 0.030 Uiso 1 1 calc R . .
C36 C 0.4022(3) 0.2162(4) 0.3368(3) 0.0251(14) Uani 1 1 d . . .
C37 C 0.3981(3) 0.2957(4) 0.3076(3) 0.0282(15) Uani 1 1 d . . .
H37A H 0.4337 0.3051 0.3060 0.034 Uiso 1 1 calc R . .
H37B H 0.3654 0.2945 0.2689 0.034 Uiso 1 1 calc R . .
C38 C 0.3465(3) 0.1993(4) 0.3385(3) 0.0294(15) Uani 1 1 d . . .
H38A H 0.3132 0.2060 0.3005 0.035 Uiso 1 1 calc R . .
H38B H 0.3468 0.1434 0.3500 0.035 Uiso 1 1 calc R . .
C39 C 0.4093(3) 0.1492(4) 0.3038(3) 0.0302(15) Uani 1 1 d . . .
H39A H 0.4130 0.0983 0.3234 0.036 Uiso 1 1 calc R . .
H39B H 0.3742 0.1459 0.2667 0.036 Uiso 1 1 calc R . .
C40 C 0.4164(3) 0.1237(4) 0.5453(3) 0.0358(17) Uani 1 1 d . . .
C41 C 0.3817(4) 0.0652(4) 0.5490(4) 0.047(2) Uani 1 1 d . . .
H41 H 0.3425 0.0611 0.5210 0.056 Uiso 1 1 calc R . .
C42 C 0.4045(5) 0.0130(5) 0.5939(4) 0.057(2) Uani 1 1 d . . .
H42 H 0.3804 -0.0257 0.5968 0.068 Uiso 1 1 calc R . .
C43 C 0.4609(4) 0.0163(5) 0.6336(4) 0.060(3) Uani 1 1 d . . .
H43 H 0.4761 -0.0197 0.6642 0.072 Uiso 1 1 calc R . .
C44 C 0.4953(4) 0.0718(6) 0.6290(4) 0.075(3) Uani 1 1 d U . .
H44 H 0.5351 0.0731 0.6557 0.090 Uiso 1 1 calc R . .
C45 C 0.4723(4) 0.1274(6) 0.5851(4) 0.066(3) Uani 1 1 d . . .
H45 H 0.4962 0.1678 0.5834 0.080 Uiso 1 1 calc R . .
C46 C 0.3940(3) 0.1795(4) 0.4962(3) 0.0317(16) Uani 1 1 d . . .
C47 C 0.2167(4) 0.3152(5) 0.2550(4) 0.052(2) Uani 1 1 d . . .
H47A H 0.2477 0.3253 0.2931 0.078 Uiso 1 1 calc R . .
H47B H 0.2101 0.2577 0.2493 0.078 Uiso 1 1 calc R . .
H47C H 0.1816 0.3414 0.2492 0.078 Uiso 1 1 calc R . .
C48 C 0.2976(6) 0.6992(7) 0.0814(7) 0.129(6) Uani 1 1 d D . .
H48A H 0.2753 0.7441 0.0834 0.193 Uiso 1 1 calc R . .
H48B H 0.3078 0.7095 0.0524 0.193 Uiso 1 1 calc R . .
H48C H 0.3327 0.6929 0.1176 0.193 Uiso 1 1 calc R . .
C49 C 0.4280(4) 0.2755(6) 0.1749(5) 0.075(3) Uani 1 1 d . . .
H49A H 0.3911 0.2958 0.1690 0.113 Uiso 1 1 calc R . .
H49B H 0.4306 0.2837 0.1410 0.113 Uiso 1 1 calc R . .
H49C H 0.4594 0.3039 0.2061 0.113 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.300(4) . ?
Gd1 O4 2.377(4) 5_666 ?
Gd1 O16 2.417(4) . ?
Gd1 O6 2.422(4) . ?
Gd1 O13 2.447(4) . ?
Gd1 O11 2.470(4) . ?
Gd1 O14 2.497(4) . ?
Gd1 O7 2.509(5) . ?
Gd1 N3 2.551(5) . ?
Gd1 Gd2 3.6801(4) . ?
Gd1 Gd2 3.7604(4) 5_666 ?
Gd2 O1 2.281(4) . ?
Gd2 O4 2.404(4) . ?
Gd2 O11 2.436(4) 5_666 ?
Gd2 O12 2.450(4) 5_666 ?
Gd2 O3 2.470(4) . ?
Gd2 O4 2.489(4) 5_666 ?
Gd2 N1 2.498(5) . ?
Gd2 O6 2.511(4) . ?
Gd2 O3 2.570(4) 5_666 ?
Gd2 Gd2 3.4259(6) 5_666 ?
Gd2 Gd1 3.7604(4) 5_666 ?
O1 C1 1.284(7) . ?
O2 C7 1.229(8) . ?
O3 C11 1.414(7) . ?
O3 Gd2 2.570(4) 5_666 ?
O4 C12 1.424(7) . ?
O4 Gd1 2.377(4) 5_666 ?
O4 Gd2 2.489(4) 5_666 ?
O5 C13 1.419(7) . ?
O6 C14 1.320(7) . ?
O7 C20 1.225(8) . ?
O8 C24 1.413(8) . ?
O8 C22 1.420(8) . ?
O9 C25 1.430(9) . ?
O10 C26 1.436(8) . ?
O11 C27 1.305(7) . ?
O11 Gd2 2.436(4) 5_666 ?
O12 C33 1.237(7) . ?
O12 Gd2 2.450(4) 5_666 ?
O13 C37 1.414(7) . ?
O14 C38 1.440(7) . ?
O15 C39 1.413(8) . ?
O16 C46 1.249(8) . ?
O17 C46 1.275(8) . ?
O18 C47 1.412(10) . ?
O19 C48 1.449(8) . ?
O20 C49 1.400(11) . ?
N1 C9 1.280(8) . ?
N1 C10 1.476(7) . ?
N2 C22 1.466(8) . ?
N2 C23 1.467(8) . ?
N3 C35 1.276(8) . ?
N3 C36 1.486(8) . ?
C1 C2 1.424(9) . ?
C1 C6 1.428(9) . ?
C2 C3 1.385(10) . ?
C2 C7 1.456(10) . ?
C3 C4 1.366(11) . ?
C4 C5 1.385(10) . ?
C4 C8 1.533(10) . ?
C5 C6 1.404(9) . ?
C6 C9 1.465(9) . ?
C10 C13 1.523(8) . ?
C10 C12 1.529(8) . ?
C10 C11 1.532(8) . ?
C14 C19 1.399(9) . ?
C14 C15 1.425(9) . ?
C15 C16 1.371(9) . ?
C15 C22 1.514(9) . ?
C16 C17 1.417(9) . ?
C17 C18 1.384(9) . ?
C17 C21 1.491(9) . ?
C18 C19 1.400(9) . ?
C19 C20 1.453(9) . ?
C23 C26 1.510(9) . ?
C23 C25 1.539(10) . ?
C23 C24 1.541(9) . ?
C27 C32 1.423(9) . ?
C27 C28 1.424(8) . ?
C28 C29 1.408(9) . ?
C28 C33 1.430(9) . ?
C29 C30 1.378(9) . ?
C30 C31 1.394(10) . ?
C30 C34 1.503(9) . ?
C31 C32 1.396(9) . ?
C32 C35 1.460(9) . ?
C36 C39 1.518(8) . ?
C36 C37 1.536(9) . ?
C36 C38 1.543(9) . ?
C40 C45 1.351(11) . ?
C40 C41 1.393(10) . ?
C40 C46 1.506(10) . ?
C41 C42 1.387(11) . ?
C42 C43 1.360(13) . ?
C43 C44 1.361(13) . ?
C44 C45 1.408(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O4 63.40(13) . 5_666 ?
O3 Gd1 O16 88.61(14) . . ?
O4 Gd1 O16 138.57(14) 5_666 . ?
O3 Gd1 O6 78.04(14) . . ?
O4 Gd1 O6 69.16(13) 5_666 . ?
O16 Gd1 O6 137.32(14) . . ?
O3 Gd1 O13 136.40(14) . . ?
O4 Gd1 O13 77.30(13) 5_666 . ?
O16 Gd1 O13 134.88(14) . . ?
O6 Gd1 O13 70.63(14) . . ?
O3 Gd1 O11 70.95(14) . . ?
O4 Gd1 O11 68.38(13) 5_666 . ?
O16 Gd1 O11 74.02(14) . . ?
O6 Gd1 O11 135.25(13) . . ?
O13 Gd1 O11 112.39(14) . . ?
O3 Gd1 O14 146.62(14) . . ?
O4 Gd1 O14 144.35(14) 5_666 . ?
O16 Gd1 O14 74.56(15) . . ?
O6 Gd1 O14 94.87(14) . . ?
O13 Gd1 O14 67.23(14) . . ?
O11 Gd1 O14 128.44(13) . . ?
O3 Gd1 O7 75.58(14) . . ?
O4 Gd1 O7 125.93(14) 5_666 . ?
O16 Gd1 O7 68.31(15) . . ?
O6 Gd1 O7 69.13(14) . . ?
O13 Gd1 O7 118.02(15) . . ?
O11 Gd1 O7 129.44(14) . . ?
O14 Gd1 O7 71.47(15) . . ?
O3 Gd1 N3 139.79(15) . . ?
O4 Gd1 N3 103.94(15) 5_666 . ?
O16 Gd1 N3 77.35(16) . . ?
O6 Gd1 N3 135.89(15) . . ?
O13 Gd1 N3 65.44(15) . . ?
O11 Gd1 N3 68.99(14) . . ?
O14 Gd1 N3 64.91(15) . . ?
O7 Gd1 N3 129.98(15) . . ?
O3 Gd1 Gd2 41.23(10) . . ?
O4 Gd1 Gd2 42.03(9) 5_666 . ?
O16 Gd1 Gd2 128.24(11) . . ?
O6 Gd1 Gd2 42.68(9) . . ?
O13 Gd1 Gd2 96.50(9) . . ?
O11 Gd1 Gd2 94.43(9) . . ?
O14 Gd1 Gd2 137.04(10) . . ?
O7 Gd1 Gd2 83.91(10) . . ?
N3 Gd1 Gd2 145.75(11) . . ?
O3 Gd1 Gd2 42.13(10) . 5_666 ?
O4 Gd1 Gd2 38.40(9) 5_666 5_666 ?
O16 Gd1 Gd2 100.36(10) . 5_666 ?
O6 Gd1 Gd2 96.30(9) . 5_666 ?
O13 Gd1 Gd2 111.90(10) . 5_666 ?
O11 Gd1 Gd2 39.62(9) . 5_666 ?
O14 Gd1 Gd2 167.69(10) . 5_666 ?
O7 Gd1 Gd2 117.56(11) . 5_666 ?
N3 Gd1 Gd2 103.22(11) . 5_666 ?
Gd2 Gd1 Gd2 54.818(9) . 5_666 ?
O1 Gd2 O4 129.69(14) . . ?
O1 Gd2 O11 81.50(14) . 5_666 ?
O4 Gd2 O11 68.51(13) . 5_666 ?
O1 Gd2 O12 70.69(14) . 5_666 ?
O4 Gd2 O12 129.32(13) . 5_666 ?
O11 Gd2 O12 71.07(14) 5_666 5_666 ?
O1 Gd2 O3 124.07(14) . . ?
O4 Gd2 O3 65.22(13) . . ?
O11 Gd2 O3 133.17(13) 5_666 . ?
O12 Gd2 O3 149.53(14) 5_666 . ?
O1 Gd2 O4 138.15(14) . 5_666 ?
O4 Gd2 O4 91.15(12) . 5_666 ?
O11 Gd2 O4 129.23(13) 5_666 5_666 ?
O12 Gd2 O4 91.47(13) 5_666 5_666 ?
O3 Gd2 O4 59.42(12) . 5_666 ?
O1 Gd2 N1 71.89(15) . . ?
O4 Gd2 N1 69.48(14) . . ?
O11 Gd2 N1 91.21(15) 5_666 . ?
O12 Gd2 N1 140.44(15) 5_666 . ?
O3 Gd2 N1 66.38(14) . . ?
O4 Gd2 N1 125.61(14) 5_666 . ?
O1 Gd2 O6 75.34(14) . . ?
O4 Gd2 O6 138.53(13) . . ?
O11 Gd2 O6 152.54(13) 5_666 . ?
O12 Gd2 O6 87.30(13) 5_666 . ?
O3 Gd2 O6 73.32(13) . . ?
O4 Gd2 O6 66.02(13) 5_666 . ?
N1 Gd2 O6 95.35(14) . . ?
O1 Gd2 O3 141.32(14) . 5_666 ?
O4 Gd2 O3 59.12(12) . 5_666 ?
O11 Gd2 O3 67.18(13) 5_666 5_666 ?
O12 Gd2 O3 77.82(13) 5_666 5_666 ?
O3 Gd2 O3 94.38(12) . 5_666 ?
O4 Gd2 O3 62.56(12) 5_666 5_666 ?
N1 Gd2 O3 128.41(14) . 5_666 ?
O6 Gd2 O3 125.67(13) . 5_666 ?
O1 Gd2 Gd2 171.66(11) . 5_666 ?
O4 Gd2 Gd2 46.60(9) . 5_666 ?
O11 Gd2 Gd2 101.68(9) 5_666 5_666 ?
O12 Gd2 Gd2 117.60(10) 5_666 5_666 ?
O3 Gd2 Gd2 48.41(9) . 5_666 ?
O4 Gd2 Gd2 44.56(9) 5_666 5_666 ?
N1 Gd2 Gd2 100.20(11) . 5_666 ?
O6 Gd2 Gd2 103.33(9) . 5_666 ?
O3 Gd2 Gd2 45.97(9) 5_666 5_666 ?
O1 Gd2 Gd1 113.02(11) . . ?
O4 Gd2 Gd1 99.60(9) . . ?
O11 Gd2 Gd1 165.44(9) 5_666 . ?
O12 Gd2 Gd1 113.79(10) 5_666 . ?
O3 Gd2 Gd1 37.85(9) . . ?
O4 Gd2 Gd1 39.73(9) 5_666 . ?
N1 Gd2 Gd1 92.31(11) . . ?
O6 Gd2 Gd1 40.84(9) . . ?
O3 Gd2 Gd1 99.80(9) 5_666 . ?
Gd2 Gd2 Gd1 63.783(9) 5_666 . ?
O1 Gd2 Gd1 121.25(11) . 5_666 ?
O4 Gd2 Gd1 37.88(9) . 5_666 ?
O11 Gd2 Gd1 40.29(9) 5_666 5_666 ?
O12 Gd2 Gd1 91.56(10) 5_666 5_666 ?
O3 Gd2 Gd1 99.67(9) . 5_666 ?
O4 Gd2 Gd1 95.94(9) 5_666 5_666 ?
N1 Gd2 Gd1 97.01(11) . 5_666 ?
O6 Gd2 Gd1 161.87(9) . 5_666 ?
O3 Gd2 Gd1 36.90(9) 5_666 5_666 ?
Gd2 Gd2 Gd1 61.399(10) 5_666 5_666 ?
Gd1 Gd2 Gd1 125.182(9) . 5_666 ?
C1 O1 Gd2 143.1(4) . . ?
C11 O3 Gd1 126.0(3) . . ?
C11 O3 Gd2 117.7(3) . . ?
Gd1 O3 Gd2 100.91(14) . . ?
C11 O3 Gd2 117.2(3) . 5_666 ?
Gd1 O3 Gd2 100.97(14) . 5_666 ?
Gd2 O3 Gd2 85.62(12) . 5_666 ?
C12 O4 Gd1 122.1(3) . 5_666 ?
C12 O4 Gd2 116.2(3) . . ?
Gd1 O4 Gd2 103.72(14) 5_666 . ?
C12 O4 Gd2 121.6(3) . 5_666 ?
Gd1 O4 Gd2 98.24(14) 5_666 5_666 ?
Gd2 O4 Gd2 88.85(12) . 5_666 ?
C14 O6 Gd1 126.6(4) . . ?
C14 O6 Gd2 129.2(4) . . ?
Gd1 O6 Gd2 96.47(14) . . ?
C20 O7 Gd1 133.2(4) . . ?
C24 O8 C22 105.5(5) . . ?
C27 O11 Gd2 130.5(4) . 5_666 ?
C27 O11 Gd1 125.2(4) . . ?
Gd2 O11 Gd1 100.08(14) 5_666 . ?
C33 O12 Gd2 125.1(4) . 5_666 ?
C37 O13 Gd1 121.9(4) . . ?
C38 O14 Gd1 119.1(3) . . ?
C46 O16 Gd1 136.5(4) . . ?
C9 N1 C10 120.7(5) . . ?
C9 N1 Gd2 132.3(4) . . ?
C10 N1 Gd2 106.9(3) . . ?
C22 N2 C23 104.0(5) . . ?
C35 N3 C36 120.6(5) . . ?
C35 N3 Gd1 129.6(4) . . ?
C36 N3 Gd1 108.2(3) . . ?
O1 C1 C2 121.6(6) . . ?
O1 C1 C6 122.3(6) . . ?
C2 C1 C6 116.1(6) . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 C7 121.6(6) . . ?
C1 C2 C7 117.7(6) . . ?
C4 C3 C2 123.7(7) . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 C8 123.3(7) . . ?
C5 C4 C8 119.9(7) . . ?
C4 C5 C6 122.7(7) . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 C9 116.7(6) . . ?
C1 C6 C9 123.2(6) . . ?
O2 C7 C2 125.7(7) . . ?
N1 C9 C6 126.2(6) . . ?
N1 C10 C13 117.7(5) . . ?
N1 C10 C12 106.3(5) . . ?
C13 C10 C12 109.5(5) . . ?
N1 C10 C11 105.3(5) . . ?
C13 C10 C11 107.3(5) . . ?
C12 C10 C11 110.5(5) . . ?
O3 C11 C10 111.2(5) . . ?
O4 C12 C10 112.2(5) . . ?
O5 C13 C10 112.8(5) . . ?
O6 C14 C19 123.3(6) . . ?
O6 C14 C15 120.8(6) . . ?
C19 C14 C15 115.9(6) . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 C22 119.9(6) . . ?
C14 C15 C22 118.9(6) . . ?
C15 C16 C17 122.7(6) . . ?
C18 C17 C16 116.4(6) . . ?
C18 C17 C21 122.1(6) . . ?
C16 C17 C21 121.5(6) . . ?
C17 C18 C19 121.5(6) . . ?
C14 C19 C18 122.3(6) . . ?
C14 C19 C20 121.8(6) . . ?
C18 C19 C20 115.9(6) . . ?
O7 C20 C19 125.4(6) . . ?
O8 C22 N2 106.4(5) . . ?
O8 C22 C15 110.7(5) . . ?
N2 C22 C15 112.3(5) . . ?
N2 C23 C26 110.7(5) . . ?
N2 C23 C25 108.7(6) . . ?
C26 C23 C25 111.3(6) . . ?
N2 C23 C24 103.9(5) . . ?
C26 C23 C24 108.9(6) . . ?
C25 C23 C24 113.2(6) . . ?
O8 C24 C23 107.2(5) . . ?
O9 C25 C23 111.2(6) . . ?
O10 C26 C23 112.5(6) . . ?
O11 C27 C32 121.7(6) . . ?
O11 C27 C28 121.6(6) . . ?
C32 C27 C28 116.6(5) . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 C33 115.5(6) . . ?
C27 C28 C33 123.4(6) . . ?
C30 C29 C28 122.7(6) . . ?
C29 C30 C31 116.4(6) . . ?
C29 C30 C34 121.8(6) . . ?
C31 C30 C34 121.8(6) . . ?
C30 C31 C32 123.7(6) . . ?
C31 C32 C27 119.8(6) . . ?
C31 C32 C35 116.1(6) . . ?
C27 C32 C35 124.0(6) . . ?
O12 C33 C28 129.3(6) . . ?
N3 C35 C32 125.0(6) . . ?
N3 C36 C39 117.5(5) . . ?
N3 C36 C37 106.0(5) . . ?
C39 C36 C37 109.2(5) . . ?
N3 C36 C38 106.3(5) . . ?
C39 C36 C38 106.9(5) . . ?
C37 C36 C38 110.9(5) . . ?
O13 C37 C36 108.4(5) . . ?
O14 C38 C36 112.2(5) . . ?
O15 C39 C36 113.8(5) . . ?
C45 C40 C41 119.0(7) . . ?
C45 C40 C46 119.4(7) . . ?
C41 C40 C46 121.5(7) . . ?
C42 C41 C40 119.8(9) . . ?
C43 C42 C41 121.1(8) . . ?
C42 C43 C44 119.1(8) . . ?
C43 C44 C45 120.5(10) . . ?
C40 C45 C44 120.4(9) . . ?
O16 C46 O17 124.1(6) . . ?
O16 C46 C40 118.1(6) . . ?
O17 C46 C40 117.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.100
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.237
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1420710'
_audit_update_record             
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H100 Dy4 N4 O34'
_chemical_formula_weight         2263.60

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7298(8)
_cell_length_b                   12.9410(8)
_cell_length_c                   14.4839(9)
_cell_angle_alpha                79.7880(10)
_cell_angle_beta                 74.5180(10)
_cell_angle_gamma                72.8180(10)
_cell_volume                     2184.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5986
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5027
_exptl_absorpt_correction_T_max  0.5742
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'

_exptl_special_details           
; 
 'command "isor 0.005 c36 c37 o14 o15 o17" has been used to restrain the anisotropic displacement parameters of the corresponding atoms; commands " dfix 0.85 0.01 o10 h10" and "dfix 1.40 0.01 c37 o15 c36 o14 c38 o16" have been used to restrain the distances between the corresponding atoms; command "delu 0.01 o4 c13" has been restrain the similar displacement parameters of the corresponding atoms; command "simu 0.01 o16 c38" has been restrain the same displacement parameters within a certain range.' 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11208
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7692
_reflns_number_gt                5843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7692
_refine_ls_number_parameters     542
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.55177(3) 0.85729(2) 0.45018(2) 0.02633(12) Uani 1 1 d . . .
Dy2 Dy 0.38643(3) 1.07572(2) 0.32835(2) 0.02755(12) Uani 1 1 d . . .
N1 N 0.4183(5) 0.7687(4) 0.5723(4) 0.0273(13) Uani 1 1 d . . .
N2 N 0.2919(5) 1.2739(5) 0.3029(4) 0.0330(14) Uani 1 1 d . . .
O1 O 0.6082(4) 0.6769(4) 0.4356(4) 0.0363(12) Uani 1 1 d . . .
O2 O 0.8670(5) 0.4163(5) 0.3622(5) 0.0615(18) Uani 1 1 d . . .
O3 O 0.3690(4) 0.9298(4) 0.4366(3) 0.0291(11) Uani 1 1 d . . .
O4 O 0.1349(7) 0.9059(6) 0.7061(7) 0.102(3) Uani 1 1 d U . .
H4 H 0.0791 0.8844 0.7399 0.153 Uiso 1 1 calc R . .
O5 O 0.4637(4) 0.9518(4) 0.5926(3) 0.0267(11) Uani 1 1 d . . .
O6 O 0.5361(4) 0.9106(4) 0.2844(3) 0.0308(11) Uani 1 1 d . . .
O7 O 0.3462(4) 0.9974(4) 0.2051(4) 0.0384(13) Uani 1 1 d . . .
O8 O 0.7422(4) 0.8131(4) 0.3327(4) 0.0367(12) Uani 1 1 d . . .
O9 O 0.4880(4) 1.1498(4) 0.1944(3) 0.0366(12) Uani 1 1 d . . .
O10 O 0.1854(4) 1.1125(4) 0.3535(4) 0.0394(13) Uani 1 1 d D . .
H10 H 0.1688 1.0559 0.3471 0.059 Uiso 1 1 d RD . .
O11 O 0.3177(4) 1.1650(4) 0.4647(3) 0.0323(11) Uani 1 1 d . . .
O12 O 0.0697(5) 1.4550(5) 0.2972(4) 0.0501(15) Uani 1 1 d . . .
H12 H 0.0051 1.4461 0.3042 0.075 Uiso 1 1 calc R . .
O13 O 0.7800(7) 1.1397(7) 0.0022(7) 0.115(3) Uani 1 1 d . . .
O14 O 0.0465(10) 0.9992(9) 0.3607(9) 0.149(4) Uani 1 1 d DU . .
O15 O 0.0445(15) 0.6491(11) 0.9746(11) 0.190(6) Uani 1 1 d DU . .
H15 H 0.0227 0.6086 1.0237 0.285 Uiso 1 1 calc R . .
O16 O 0.8758(14) 0.3952(11) 0.8548(8) 0.167(5) Uani 1 1 d DU . .
H16 H 0.9124 0.4381 0.8202 0.250 Uiso 1 1 calc R . .
C1 C 0.6104(6) 0.5880(6) 0.4932(5) 0.0324(17) Uani 1 1 d . . .
C2 C 0.7001(6) 0.4915(6) 0.4745(6) 0.0365(18) Uani 1 1 d . . .
C3 C 0.7017(7) 0.3965(6) 0.5371(6) 0.041(2) Uani 1 1 d . . .
H3 H 0.7633 0.3344 0.5229 0.049 Uiso 1 1 calc R . .
C4 C 0.6189(7) 0.3887(6) 0.6176(6) 0.0376(19) Uani 1 1 d . . .
C5 C 0.5303(7) 0.4804(6) 0.6364(6) 0.0391(19) Uani 1 1 d . . .
H5 H 0.4701 0.4750 0.6908 0.047 Uiso 1 1 calc R . .
C6 C 0.5244(6) 0.5802(6) 0.5800(5) 0.0316(17) Uani 1 1 d . . .
C7 C 0.7880(7) 0.4944(7) 0.3902(7) 0.047(2) Uani 1 1 d . . .
H7 H 0.7857 0.5624 0.3521 0.056 Uiso 1 1 calc R . .
C8 C 0.6202(8) 0.2854(6) 0.6853(7) 0.053(2) Uani 1 1 d . . .
H8A H 0.6356 0.2241 0.6481 0.079 Uiso 1 1 calc R . .
H8B H 0.5467 0.2927 0.7308 0.079 Uiso 1 1 calc R . .
H8C H 0.6793 0.2724 0.7209 0.079 Uiso 1 1 calc R . .
C9 C 0.4273(6) 0.6700(5) 0.6081(5) 0.0317(17) Uani 1 1 d . . .
H9 H 0.3657 0.6542 0.6568 0.038 Uiso 1 1 calc R . .
C10 C 0.3189(6) 0.8554(5) 0.6041(5) 0.0318(17) Uani 1 1 d . . .
C11 C 0.2780(6) 0.9129(6) 0.5134(5) 0.0349(18) Uani 1 1 d . . .
H11A H 0.2380 0.8684 0.4938 0.042 Uiso 1 1 calc R . .
H11B H 0.2238 0.9839 0.5278 0.042 Uiso 1 1 calc R . .
C12 C 0.3590(6) 0.9320(6) 0.6479(5) 0.0316(17) Uani 1 1 d . . .
H12A H 0.3006 1.0022 0.6534 0.038 Uiso 1 1 calc R . .
H12B H 0.3676 0.9002 0.7137 0.038 Uiso 1 1 calc R . .
C13 C 0.2225(7) 0.8184(7) 0.6788(6) 0.043(2) Uani 1 1 d U . .
H13A H 0.1960 0.7690 0.6507 0.051 Uiso 1 1 calc R . .
H13B H 0.2505 0.7778 0.7359 0.051 Uiso 1 1 calc R . .
C14 C 0.5855(6) 0.8752(5) 0.2012(5) 0.0299(16) Uani 1 1 d . . .
C15 C 0.5279(7) 0.8903(6) 0.1261(5) 0.0325(17) Uani 1 1 d . . .
C16 C 0.5824(7) 0.8479(6) 0.0396(6) 0.0373(18) Uani 1 1 d . . .
H16A H 0.5400 0.8569 -0.0076 0.045 Uiso 1 1 calc R . .
C17 C 0.6950(7) 0.7933(6) 0.0183(5) 0.0369(18) Uani 1 1 d . . .
C18 C 0.7519(7) 0.7780(6) 0.0899(6) 0.042(2) Uani 1 1 d . . .
H18 H 0.8298 0.7406 0.0775 0.051 Uiso 1 1 calc R . .
C19 C 0.7000(6) 0.8151(6) 0.1802(5) 0.0328(17) Uani 1 1 d . . .
C20 C 0.4083(7) 0.9452(6) 0.1389(6) 0.0377(18) Uani 1 1 d . . .
H20 H 0.3738 0.9400 0.0899 0.045 Uiso 1 1 calc R . .
C21 C 0.7536(7) 0.7515(7) -0.0779(6) 0.050(2) Uani 1 1 d . . .
H21A H 0.6975 0.7435 -0.1093 0.075 Uiso 1 1 calc R . .
H21B H 0.8073 0.6807 -0.0686 0.075 Uiso 1 1 calc R . .
H21C H 0.7942 0.8031 -0.1186 0.075 Uiso 1 1 calc R . .
C22 C 0.7725(7) 0.7927(6) 0.2489(6) 0.0392(19) Uani 1 1 d . . .
H22 H 0.8504 0.7592 0.2260 0.047 Uiso 1 1 calc R . .
C23 C 0.5115(7) 1.2431(6) 0.1624(5) 0.0348(18) Uani 1 1 d . . .
C24 C 0.4380(7) 1.3443(6) 0.1917(5) 0.0355(18) Uani 1 1 d . . .
C25 C 0.4719(7) 1.4385(6) 0.1551(6) 0.044(2) Uani 1 1 d . . .
H25 H 0.4206 1.5050 0.1746 0.052 Uiso 1 1 calc R . .
C26 C 0.5728(8) 1.4446(7) 0.0931(6) 0.051(2) Uani 1 1 d . . .
C27 C 0.6439(8) 1.3461(7) 0.0661(6) 0.051(2) Uani 1 1 d . . .
H27 H 0.7157 1.3459 0.0247 0.061 Uiso 1 1 calc R . .
C28 C 0.6164(6) 1.2462(6) 0.0962(5) 0.0358(18) Uani 1 1 d . . .
C29 C 0.3300(7) 1.3535(6) 0.2588(5) 0.0347(18) Uani 1 1 d . . .
H29 H 0.2840 1.4245 0.2708 0.042 Uiso 1 1 calc R . .
C30 C 0.1839(6) 1.2905(6) 0.3753(5) 0.0337(17) Uani 1 1 d . . .
C31 C 0.1173(6) 1.2209(6) 0.3531(6) 0.0357(18) Uani 1 1 d . . .
H31A H 0.0458 1.2251 0.4025 0.043 Uiso 1 1 calc R . .
H31B H 0.0991 1.2471 0.2893 0.043 Uiso 1 1 calc R . .
C32 C 0.1112(7) 1.4083(6) 0.3822(6) 0.044(2) Uani 1 1 d . . .
H32A H 0.0463 1.4098 0.4383 0.053 Uiso 1 1 calc R . .
H32B H 0.1567 1.4531 0.3934 0.053 Uiso 1 1 calc R . .
C33 C 0.2148(6) 1.2478(6) 0.4728(5) 0.0336(17) Uani 1 1 d . . .
H33A H 0.2213 1.3088 0.5017 0.040 Uiso 1 1 calc R . .
H33B H 0.1534 1.2187 0.5166 0.040 Uiso 1 1 calc R . .
C34 C 0.6081(9) 1.5486(7) 0.0605(7) 0.063(3) Uani 1 1 d . . .
H34A H 0.5476 1.6043 0.0364 0.095 Uiso 1 1 calc R . .
H34B H 0.6769 1.5361 0.0090 0.095 Uiso 1 1 calc R . .
H34C H 0.6227 1.5733 0.1149 0.095 Uiso 1 1 calc R . .
C35 C 0.6946(8) 1.1443(9) 0.0646(7) 0.061(3) Uani 1 1 d . . .
H35 H 0.6772 1.0780 0.0948 0.073 Uiso 1 1 calc R . .
C36 C 0.0417(15) 0.8937(10) 0.3796(13) 0.141(6) Uani 1 1 d DU . .
H36A H 0.0628 0.8627 0.4410 0.211 Uiso 1 1 calc R . .
H36B H 0.0941 0.8521 0.3278 0.211 Uiso 1 1 calc R . .
H36C H -0.0353 0.8902 0.3836 0.211 Uiso 1 1 calc R . .
C37 C 0.0905(17) 0.5870(15) 0.8921(13) 0.183(9) Uani 1 1 d DU . .
H37A H 0.1021 0.6366 0.8330 0.275 Uiso 1 1 calc R . .
H37B H 0.0377 0.5466 0.8889 0.275 Uiso 1 1 calc R . .
H37C H 0.1629 0.5358 0.8986 0.275 Uiso 1 1 calc R . .
C38 C 0.8677(17) 0.3215(11) 0.7977(12) 0.151(6) Uani 1 1 d DU . .
H38A H 0.8975 0.2468 0.8248 0.227 Uiso 1 1 calc R . .
H38B H 0.9116 0.3336 0.7318 0.227 Uiso 1 1 calc R . .
H38C H 0.7884 0.3328 0.7966 0.227 Uiso 1 1 calc R . .
O17 O 0.9758(19) 0.8879(18) 0.8923(16) 0.308(10) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O11 2.247(5) 2_676 ?
Dy1 O1 2.262(5) . ?
Dy1 O3 2.285(5) . ?
Dy1 O5 2.401(4) 2_676 ?
Dy1 O5 2.420(5) . ?
Dy1 O6 2.423(5) . ?
Dy1 N1 2.482(6) . ?
Dy1 O8 2.534(5) . ?
Dy1 Dy2 3.4976(4) . ?
Dy1 Dy2 3.7943(5) 2_676 ?
Dy1 Dy1 3.9320(7) 2_676 ?
Dy2 O3 2.256(4) . ?
Dy2 O9 2.256(5) . ?
Dy2 O11 2.301(5) . ?
Dy2 O5 2.387(5) 2_676 ?
Dy2 O10 2.398(5) . ?
Dy2 O7 2.432(5) . ?
Dy2 O6 2.455(5) . ?
Dy2 N2 2.498(6) . ?
Dy2 Dy1 3.7943(5) 2_676 ?
N1 C9 1.274(8) . ?
N1 C10 1.452(9) . ?
N2 C29 1.265(9) . ?
N2 C30 1.473(9) . ?
O1 C1 1.293(8) . ?
O2 C7 1.235(9) . ?
O3 C11 1.415(8) . ?
O4 C13 1.364(10) . ?
O4 H4 0.8400 . ?
O5 C12 1.429(8) . ?
O5 Dy2 2.387(5) 2_676 ?
O5 Dy1 2.401(4) 2_676 ?
O6 C14 1.295(8) . ?
O7 C20 1.229(9) . ?
O8 C22 1.224(9) . ?
O9 C23 1.304(9) . ?
O10 C31 1.414(8) . ?
O10 H10 0.8464 . ?
O11 C33 1.418(8) . ?
O11 Dy1 2.247(5) 2_676 ?
O12 C32 1.435(9) . ?
O12 H12 0.8400 . ?
O13 C35 1.209(11) . ?
O14 C36 1.360(9) . ?
O15 C37 1.451(9) . ?
O15 H15 0.8400 . ?
O16 C38 1.411(9) . ?
O16 H16 0.8400 . ?
C1 C2 1.432(10) . ?
C1 C6 1.440(10) . ?
C2 C3 1.391(10) . ?
C2 C7 1.422(11) . ?
C3 C4 1.359(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(11) . ?
C4 C8 1.509(10) . ?
C5 C6 1.394(10) . ?
C5 H5 0.9500 . ?
C6 C9 1.447(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C12 1.530(10) . ?
C10 C11 1.530(10) . ?
C10 C13 1.536(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.415(10) . ?
C14 C15 1.423(10) . ?
C15 C16 1.381(10) . ?
C15 C20 1.453(11) . ?
C16 C17 1.375(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(11) . ?
C17 C21 1.505(11) . ?
C18 C19 1.397(10) . ?
C18 H18 0.9500 . ?
C19 C22 1.468(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C23 C24 1.426(10) . ?
C23 C28 1.428(11) . ?
C24 C25 1.383(10) . ?
C24 C29 1.443(11) . ?
C25 C26 1.371(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(12) . ?
C26 C34 1.501(12) . ?
C27 C28 1.403(11) . ?
C27 H27 0.9500 . ?
C28 C35 1.461(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.528(10) . ?
C30 C33 1.531(10) . ?
C30 C32 1.536(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Dy1 O1 89.53(18) 2_676 . ?
O11 Dy1 O3 148.09(17) 2_676 . ?
O1 Dy1 O3 111.27(17) . . ?
O11 Dy1 O5 93.64(16) 2_676 2_676 ?
O1 Dy1 O5 158.84(17) . 2_676 ?
O3 Dy1 O5 75.75(16) . 2_676 ?
O11 Dy1 O5 71.45(17) 2_676 . ?
O1 Dy1 O5 129.81(16) . . ?
O3 Dy1 O5 76.64(16) . . ?
O5 Dy1 O5 70.70(17) 2_676 . ?
O11 Dy1 O6 137.18(17) 2_676 . ?
O1 Dy1 O6 94.64(17) . . ?
O3 Dy1 O6 67.34(16) . . ?
O5 Dy1 O6 69.06(15) 2_676 . ?
O5 Dy1 O6 130.99(15) . . ?
O11 Dy1 N1 98.72(18) 2_676 . ?
O1 Dy1 N1 71.74(18) . . ?
O3 Dy1 N1 67.48(17) . . ?
O5 Dy1 N1 128.16(17) 2_676 . ?
O5 Dy1 N1 66.27(17) . . ?
O6 Dy1 N1 123.05(17) . . ?
O11 Dy1 O8 73.51(17) 2_676 . ?
O1 Dy1 O8 70.59(17) . . ?
O3 Dy1 O8 135.25(16) . . ?
O5 Dy1 O8 90.26(15) 2_676 . ?
O5 Dy1 O8 138.52(16) . . ?
O6 Dy1 O8 67.95(16) . . ?
N1 Dy1 O8 141.52(17) . . ?
O11 Dy1 Dy2 136.38(12) 2_676 . ?
O1 Dy1 Dy2 131.88(13) . . ?
O3 Dy1 Dy2 39.32(11) . . ?
O5 Dy1 Dy2 42.92(11) 2_676 . ?
O5 Dy1 Dy2 86.62(10) . . ?
O6 Dy1 Dy2 44.57(11) . . ?
N1 Dy1 Dy2 106.34(12) . . ?
O8 Dy1 Dy2 104.36(11) . . ?
O11 Dy1 Dy2 33.89(12) 2_676 2_676 ?
O1 Dy1 Dy2 112.52(13) . 2_676 ?
O3 Dy1 Dy2 114.21(12) . 2_676 ?
O5 Dy1 Dy2 80.30(11) 2_676 2_676 ?
O5 Dy1 Dy2 37.58(11) . 2_676 ?
O6 Dy1 Dy2 148.10(11) . 2_676 ?
N1 Dy1 Dy2 82.81(13) . 2_676 ?
O8 Dy1 Dy2 104.60(12) . 2_676 ?
Dy2 Dy1 Dy2 114.886(10) . 2_676 ?
O11 Dy1 Dy1 80.96(12) 2_676 2_676 ?
O1 Dy1 Dy1 164.46(13) . 2_676 ?
O3 Dy1 Dy1 72.99(11) . 2_676 ?
O5 Dy1 Dy1 35.51(11) 2_676 2_676 ?
O5 Dy1 Dy1 35.19(10) . 2_676 ?
O6 Dy1 Dy1 100.69(11) . 2_676 ?
N1 Dy1 Dy1 97.44(13) . 2_676 ?
O8 Dy1 Dy1 117.64(12) . 2_676 ?
Dy2 Dy1 Dy1 61.089(10) . 2_676 ?
Dy2 Dy1 Dy1 53.797(9) 2_676 2_676 ?
O3 Dy2 O9 148.80(17) . . ?
O3 Dy2 O11 82.26(17) . . ?
O9 Dy2 O11 119.94(17) . . ?
O3 Dy2 O5 76.57(16) . 2_676 ?
O9 Dy2 O5 89.64(17) . 2_676 ?
O11 Dy2 O5 71.16(16) . 2_676 ?
O3 Dy2 O10 84.10(16) . . ?
O9 Dy2 O10 120.61(17) . . ?
O11 Dy2 O10 76.16(17) . . ?
O5 Dy2 O10 143.80(17) 2_676 . ?
O3 Dy2 O7 92.21(17) . . ?
O9 Dy2 O7 79.59(18) . . ?
O11 Dy2 O7 147.85(18) . . ?
O5 Dy2 O7 138.34(16) 2_676 . ?
O10 Dy2 O7 71.76(18) . . ?
O3 Dy2 O6 67.22(16) . . ?
O9 Dy2 O6 81.75(16) . . ?
O11 Dy2 O6 133.90(16) . . ?
O5 Dy2 O6 68.75(16) 2_676 . ?
O10 Dy2 O6 130.34(17) . . ?
O7 Dy2 O6 69.92(16) . . ?
O3 Dy2 N2 139.68(18) . . ?
O9 Dy2 N2 71.31(19) . . ?
O11 Dy2 N2 64.32(18) . . ?
O5 Dy2 N2 110.30(18) 2_676 . ?
O10 Dy2 N2 67.15(19) . . ?
O7 Dy2 N2 104.07(18) . . ?
O6 Dy2 N2 153.05(18) . . ?
O3 Dy2 Dy1 39.94(12) . . ?
O9 Dy2 Dy1 113.16(12) . . ?
O11 Dy2 Dy1 90.74(11) . . ?
O5 Dy2 Dy1 43.22(10) 2_676 . ?
O10 Dy2 Dy1 123.99(12) . . ?
O7 Dy2 Dy1 105.21(12) . . ?
O6 Dy2 Dy1 43.83(11) . . ?
N2 Dy2 Dy1 150.70(14) . . ?
O3 Dy2 Dy1 76.29(12) . 2_676 ?
O9 Dy2 Dy1 109.62(13) . 2_676 ?
O11 Dy2 Dy1 33.00(12) . 2_676 ?
O5 Dy2 Dy1 38.19(11) 2_676 2_676 ?
O10 Dy2 Dy1 107.68(12) . 2_676 ?
O7 Dy2 Dy1 168.43(12) . 2_676 ?
O6 Dy2 Dy1 103.79(11) . 2_676 ?
N2 Dy2 Dy1 85.90(14) . 2_676 ?
Dy1 Dy2 Dy1 65.114(10) . 2_676 ?
C9 N1 C10 122.2(6) . . ?
C9 N1 Dy1 131.7(5) . . ?
C10 N1 Dy1 106.0(4) . . ?
C29 N2 C30 121.2(6) . . ?
C29 N2 Dy2 131.5(5) . . ?
C30 N2 Dy2 105.2(4) . . ?
C1 O1 Dy1 136.5(5) . . ?
C11 O3 Dy2 130.9(4) . . ?
C11 O3 Dy1 121.0(4) . . ?
Dy2 O3 Dy1 100.75(18) . . ?
C13 O4 H4 109.5 . . ?
C12 O5 Dy2 118.7(4) . 2_676 ?
C12 O5 Dy1 111.7(4) . 2_676 ?
Dy2 O5 Dy1 93.85(16) 2_676 2_676 ?
C12 O5 Dy1 116.5(4) . . ?
Dy2 O5 Dy1 104.24(17) 2_676 . ?
Dy1 O5 Dy1 109.30(17) 2_676 . ?
C14 O6 Dy1 137.5(4) . . ?
C14 O6 Dy2 130.8(4) . . ?
Dy1 O6 Dy2 91.60(16) . . ?
C20 O7 Dy2 131.9(5) . . ?
C22 O8 Dy1 133.6(5) . . ?
C23 O9 Dy2 137.8(5) . . ?
C31 O10 Dy2 120.3(4) . . ?
C31 O10 H10 128.5 . . ?
Dy2 O10 H10 109.2 . . ?
C33 O11 Dy1 125.6(4) . 2_676 ?
C33 O11 Dy2 118.8(4) . . ?
Dy1 O11 Dy2 113.1(2) 2_676 . ?
C32 O12 H12 109.5 . . ?
C37 O15 H15 109.5 . . ?
C38 O16 H16 109.5 . . ?
O1 C1 C2 121.5(7) . . ?
O1 C1 C6 122.5(6) . . ?
C2 C1 C6 116.0(6) . . ?
C3 C2 C7 120.3(7) . . ?
C3 C2 C1 121.0(7) . . ?
C7 C2 C1 118.7(7) . . ?
C4 C3 C2 122.8(7) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.4(7) . . ?
C3 C4 C8 122.8(7) . . ?
C5 C4 C8 119.8(8) . . ?
C4 C5 C6 123.6(8) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 C9 118.1(7) . . ?
C1 C6 C9 122.7(6) . . ?
O2 C7 C2 125.8(8) . . ?
O2 C7 H7 117.1 . . ?
C2 C7 H7 117.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 124.8(7) . . ?
N1 C9 H9 117.6 . . ?
C6 C9 H9 117.6 . . ?
N1 C10 C12 106.0(6) . . ?
N1 C10 C11 106.1(6) . . ?
C12 C10 C11 110.4(6) . . ?
N1 C10 C13 115.1(6) . . ?
C12 C10 C13 109.2(6) . . ?
C11 C10 C13 109.9(6) . . ?
O3 C11 C10 111.5(6) . . ?
O3 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
O3 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O5 C12 C10 113.1(6) . . ?
O5 C12 H12A 109.0 . . ?
C10 C12 H12A 109.0 . . ?
O5 C12 H12B 109.0 . . ?
C10 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O4 C13 C10 110.5(7) . . ?
O4 C13 H13A 109.6 . . ?
C10 C13 H13A 109.6 . . ?
O4 C13 H13B 109.6 . . ?
C10 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O6 C14 C19 122.0(7) . . ?
O6 C14 C15 122.7(7) . . ?
C19 C14 C15 115.3(7) . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 C20 117.2(7) . . ?
C14 C15 C20 121.6(7) . . ?
C17 C16 C15 123.3(7) . . ?
C17 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C18 C17 C16 116.5(7) . . ?
C18 C17 C21 121.2(7) . . ?
C16 C17 C21 122.3(7) . . ?
C17 C18 C19 122.7(8) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C14 121.1(7) . . ?
C18 C19 C22 116.2(7) . . ?
C14 C19 C22 122.7(7) . . ?
O7 C20 C15 128.3(7) . . ?
O7 C20 H20 115.8 . . ?
C15 C20 H20 115.8 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C22 C19 126.2(7) . . ?
O8 C22 H22 116.9 . . ?
C19 C22 H22 116.9 . . ?
O9 C23 C24 123.3(7) . . ?
O9 C23 C28 119.7(7) . . ?
C24 C23 C28 117.1(7) . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 C29 118.1(7) . . ?
C23 C24 C29 123.2(7) . . ?
C26 C25 C24 126.0(8) . . ?
C26 C25 H25 117.0 . . ?
C24 C25 H25 117.0 . . ?
C25 C26 C27 114.9(8) . . ?
C25 C26 C34 123.6(9) . . ?
C27 C26 C34 121.5(9) . . ?
C26 C27 C28 123.9(8) . . ?
C26 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
C27 C28 C23 119.4(7) . . ?
C27 C28 C35 121.7(8) . . ?
C23 C28 C35 118.9(7) . . ?
N2 C29 C24 124.9(7) . . ?
N2 C29 H29 117.6 . . ?
C24 C29 H29 117.6 . . ?
N2 C30 C31 106.7(6) . . ?
N2 C30 C33 105.8(6) . . ?
C31 C30 C33 110.0(6) . . ?
N2 C30 C32 116.8(6) . . ?
C31 C30 C32 110.0(6) . . ?
C33 C30 C32 107.4(6) . . ?
O10 C31 C30 107.5(6) . . ?
O10 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
O10 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O12 C32 C30 112.8(7) . . ?
O12 C32 H32A 109.0 . . ?
C30 C32 H32A 109.0 . . ?
O12 C32 H32B 109.0 . . ?
C30 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
O11 C33 C30 112.4(6) . . ?
O11 C33 H33A 109.1 . . ?
C30 C33 H33A 109.1 . . ?
O11 C33 H33B 109.1 . . ?
C30 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C35 C28 123.5(10) . . ?
O13 C35 H35 118.2 . . ?
C28 C35 H35 118.2 . . ?
O14 C36 H36A 109.5 . . ?
O14 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O14 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 H37A 109.5 . . ?
O15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O16 C38 H38A 109.5 . . ?
O16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.156
